REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3glm_1_B DATA FIRST_RESID 3 DATA SEQUENCE MYSMPGYFQN MPTIGKELVN PNPENEQEIK AVESDIHESI KKALDAGITS DATA SEQUENCE EEKLNERGQL SAMQRINALI DPGTWCPLNS LFNPENNKFG TTNIVNGLGR DATA SEQUENCE VDGKWVYIVA SDNKKMAGAW VPGQAENLIR CSDAAKMMHL PLIYLLNCSG DATA SEQUENCE VEFPNQDKVY PNRRGGGTPF FRNSELNQLG IPVIVGIYGT NPAGGGYHSI DATA SEQUENCE SPTILIAHQD ANMAVGGAGX XXXXXXXXXX XXXXAEQIIA AQIENSKLKV DATA SEQUENCE PAPGSVPIHY DETGFFREVY QNDLGVIDGI KKYISYLPAY NLEFFRVDTP DATA SEQUENCE KAPQLPAEDL YSIIPMNQKR PYDIYEVIAR LFDNSEFSEY KKGYGPEMVT DATA SEQUENCE GLAKVNGLLV GVIANVQGLL MNYPEYKQNS VGIGGKLYRQ GLIKMNEFVT DATA SEQUENCE LCARDRIPLI WLQDTTGIDV GDEAEKAELL GLGQSLIYSI ENSKLPSLEI DATA SEQUENCE TIRKASAAAH YVLGGPQGNN TNVFSIGTGA CEYYVMPGET AANAMYSRKL DATA SEQUENCE VKAXXXXXXX QPIIGKMNDM IQMYTDKSRP KYCTEKGMVD EIVDMTEVRP DATA SEQUENCE YIQAFTEAAY QNPQSICPMH QMLTPRSTRE FETF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 175.872 176.300 -0.713 0.000 1.140 3 M CA 0.000 55.012 55.300 -0.480 0.000 0.988 3 M CB 0.000 32.245 32.600 -0.592 0.000 1.302 4 Y N 0.117 120.418 120.300 0.001 0.000 2.536 4 Y HA 0.640 5.189 4.550 -0.002 0.000 0.347 4 Y C 0.776 176.702 175.900 0.044 0.000 1.000 4 Y CA -1.000 57.104 58.100 0.006 0.000 1.051 4 Y CB 1.465 39.940 38.460 0.024 0.000 1.259 4 Y HN -0.142 nan 8.280 nan 0.000 0.468 5 S N 2.819 118.656 115.700 0.228 0.000 2.549 5 S HA 0.198 4.667 4.470 -0.002 0.000 0.279 5 S C 0.016 174.824 174.600 0.346 0.000 1.321 5 S CA -0.318 58.016 58.200 0.224 0.000 1.054 5 S CB -0.151 63.181 63.200 0.220 0.000 0.899 5 S HN 0.741 nan 8.310 nan 0.000 0.497 6 M N 1.788 121.544 119.600 0.260 0.000 2.350 6 M HA -0.137 4.342 4.480 -0.002 0.000 0.190 6 M C -2.195 174.247 176.300 0.236 0.000 0.710 6 M CA -0.192 55.255 55.300 0.245 0.000 0.495 6 M CB -1.370 31.375 32.600 0.240 0.000 1.136 6 M HN 0.410 nan 8.290 nan 0.000 0.901 7 P HA -0.076 nan 4.420 nan 0.000 0.220 7 P C 1.558 178.902 177.300 0.073 0.000 1.148 7 P CA 1.781 64.977 63.100 0.161 0.000 0.803 7 P CB 0.045 31.822 31.700 0.129 0.000 0.782 8 G N -1.879 106.931 108.800 0.016 0.000 2.462 8 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.220 8 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.220 8 G C 1.147 175.906 174.900 -0.235 0.000 1.121 8 G CA 0.662 45.699 45.100 -0.104 0.000 0.758 8 G HN 0.272 nan 8.290 nan 0.000 0.559 9 Y N -1.616 118.537 120.300 -0.244 0.000 2.396 9 Y HA 0.330 4.879 4.550 -0.001 0.000 0.292 9 Y C 2.053 177.735 175.900 -0.363 0.000 1.128 9 Y CA 0.437 58.272 58.100 -0.443 0.000 1.194 9 Y CB 0.277 38.183 38.460 -0.923 0.000 1.124 9 Y HN 0.183 nan 8.280 nan 0.000 0.543 10 F N -0.885 119.166 119.950 0.168 0.000 2.717 10 F HA 0.177 4.703 4.527 -0.002 0.000 0.295 10 F C 0.663 176.481 175.800 0.030 0.000 1.117 10 F CA -0.095 57.953 58.000 0.079 0.000 1.361 10 F CB 0.382 39.413 39.000 0.052 0.000 1.112 10 F HN -0.171 nan 8.300 nan 0.000 0.594 11 Q N 0.074 119.982 119.800 0.181 0.000 2.248 11 Q HA 0.277 4.617 4.340 -0.002 0.000 0.263 11 Q C -0.344 175.697 176.000 0.068 0.000 1.007 11 Q CA -0.730 55.137 55.803 0.106 0.000 0.877 11 Q CB 1.325 30.122 28.738 0.098 0.000 1.315 11 Q HN 0.169 nan 8.270 nan 0.000 0.454 12 N N 0.405 119.140 118.700 0.058 0.000 2.727 12 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 12 N C -0.861 174.672 175.510 0.037 0.000 1.048 12 N CA 0.256 53.332 53.050 0.043 0.000 0.714 12 N CB -1.148 37.356 38.487 0.028 0.000 0.959 12 N HN 0.469 nan 8.380 nan 0.000 0.544 13 M N 0.160 119.793 119.600 0.056 0.000 2.219 13 M HA 0.152 4.631 4.480 -0.002 0.000 0.307 13 M C -1.658 174.676 176.300 0.057 0.000 1.116 13 M CA -1.001 54.331 55.300 0.053 0.000 1.181 13 M CB 0.016 32.659 32.600 0.071 0.000 1.410 13 M HN -0.127 nan 8.290 nan 0.000 0.454 14 P HA -0.016 nan 4.420 nan 0.000 0.264 14 P C -0.756 176.601 177.300 0.095 0.000 1.183 14 P CA 0.161 63.298 63.100 0.061 0.000 0.763 14 P CB 0.103 31.841 31.700 0.062 0.000 0.807 15 T N 1.184 115.782 114.554 0.073 0.000 2.922 15 T HA 0.731 5.080 4.350 -0.002 0.000 0.285 15 T C 0.327 175.067 174.700 0.067 0.000 1.005 15 T CA -0.690 61.460 62.100 0.084 0.000 1.061 15 T CB 0.484 69.390 68.868 0.063 0.000 1.007 15 T HN 0.360 nan 8.240 nan 0.000 0.502 16 I N -2.363 118.256 120.570 0.081 0.000 3.074 16 I HA 0.878 5.047 4.170 -0.002 0.000 0.310 16 I C 0.117 176.266 176.117 0.053 0.000 1.153 16 I CA -1.129 60.197 61.300 0.043 0.000 0.993 16 I CB 1.771 39.812 38.000 0.070 0.000 1.237 16 I HN 1.196 nan 8.210 nan 0.000 0.443 17 G N 1.975 110.797 108.800 0.036 0.000 2.785 17 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.686 17 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.686 17 G C -1.296 173.624 174.900 0.034 0.000 1.155 17 G CA -0.885 44.246 45.100 0.051 0.000 0.760 17 G HN 0.871 nan 8.290 nan 0.000 0.624 18 K N 0.563 120.983 120.400 0.035 0.000 2.123 18 K HA 0.507 4.826 4.320 -0.002 0.000 0.248 18 K C 0.381 177.000 176.600 0.031 0.000 0.969 18 K CA -0.835 55.468 56.287 0.027 0.000 0.882 18 K CB 2.004 34.519 32.500 0.024 0.000 1.080 18 K HN 0.662 nan 8.250 nan 0.000 0.441 19 E N 1.607 121.823 120.200 0.027 0.000 2.415 19 E HA -0.047 4.302 4.350 -0.002 0.000 0.263 19 E C -0.823 175.794 176.600 0.028 0.000 0.995 19 E CA -0.364 56.052 56.400 0.028 0.000 0.915 19 E CB 0.458 30.172 29.700 0.024 0.000 0.951 19 E HN 0.259 nan 8.360 nan 0.000 0.449 20 L N 6.560 127.802 121.223 0.031 0.000 2.456 20 L HA 0.009 4.348 4.340 -0.002 0.000 0.277 20 L C 0.630 177.517 176.870 0.028 0.000 1.124 20 L CA 0.219 55.078 54.840 0.032 0.000 0.880 20 L CB 0.885 42.966 42.059 0.036 0.000 1.192 20 L HN 0.588 nan 8.230 nan 0.000 0.463 21 V N 1.445 121.375 119.914 0.027 0.000 2.725 21 V HA 0.186 4.305 4.120 -0.002 0.000 0.247 21 V C 0.563 176.671 176.094 0.022 0.000 1.058 21 V CA 0.797 63.111 62.300 0.023 0.000 1.080 21 V CB -0.840 30.995 31.823 0.020 0.000 0.713 21 V HN 0.925 nan 8.190 nan 0.000 0.465 22 N N 1.456 120.172 118.700 0.025 0.000 2.776 22 N HA 0.415 5.154 4.740 -0.002 0.000 0.245 22 N C -2.840 172.687 175.510 0.028 0.000 1.121 22 N CA -1.925 51.139 53.050 0.024 0.000 0.852 22 N CB 0.538 39.039 38.487 0.023 0.000 1.142 22 N HN 0.313 nan 8.380 nan 0.000 0.514 23 P HA 0.108 nan 4.420 nan 0.000 0.270 23 P C -0.647 176.671 177.300 0.029 0.000 1.223 23 P CA -0.168 62.951 63.100 0.032 0.000 0.785 23 P CB 0.811 32.528 31.700 0.028 0.000 0.923 24 N N 1.954 120.675 118.700 0.034 0.000 2.746 24 N HA 0.218 4.957 4.740 -0.002 0.000 0.250 24 N C -2.043 173.483 175.510 0.026 0.000 1.146 24 N CA -2.122 50.946 53.050 0.029 0.000 0.828 24 N CB 0.943 39.450 38.487 0.033 0.000 1.158 24 N HN 0.056 nan 8.380 nan 0.000 0.519 25 P HA -0.074 nan 4.420 nan 0.000 0.218 25 P C 1.028 178.328 177.300 -0.001 0.000 1.149 25 P CA 0.960 64.061 63.100 0.001 0.000 0.817 25 P CB 0.699 32.397 31.700 -0.002 0.000 0.785 26 E N -0.684 119.520 120.200 0.007 0.000 2.072 26 E HA -0.175 4.174 4.350 -0.002 0.000 0.190 26 E C 2.105 178.714 176.600 0.015 0.000 0.982 26 E CA 0.614 57.018 56.400 0.008 0.000 0.803 26 E CB -0.378 29.328 29.700 0.010 0.000 0.755 26 E HN 0.144 nan 8.360 nan 0.000 0.453 27 N N 0.713 119.428 118.700 0.024 0.000 2.043 27 N HA -0.255 4.484 4.740 -0.002 0.000 0.193 27 N C 1.938 177.480 175.510 0.054 0.000 1.037 27 N CA 1.500 54.571 53.050 0.036 0.000 0.851 27 N CB -0.060 38.449 38.487 0.037 0.000 1.027 27 N HN 0.216 nan 8.380 nan 0.000 0.422 28 E N 0.821 121.054 120.200 0.055 0.000 2.049 28 E HA -0.304 4.045 4.350 -0.002 0.000 0.198 28 E C 2.102 178.683 176.600 -0.032 0.000 1.007 28 E CA 1.658 58.081 56.400 0.038 0.000 0.809 28 E CB -0.229 29.455 29.700 -0.026 0.000 0.749 28 E HN 0.409 nan 8.360 nan 0.000 0.450 29 Q N 0.133 119.914 119.800 -0.032 0.000 2.096 29 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 29 Q C 1.975 177.973 176.000 -0.004 0.000 0.982 29 Q CA 2.009 57.792 55.803 -0.033 0.000 0.850 29 Q CB 0.022 28.748 28.738 -0.021 0.000 0.901 29 Q HN 0.396 nan 8.270 nan 0.000 0.422 30 E N -0.007 120.203 120.200 0.017 0.000 2.047 30 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 30 E C 2.017 178.645 176.600 0.046 0.000 0.987 30 E CA 1.347 57.765 56.400 0.029 0.000 0.799 30 E CB -0.078 29.640 29.700 0.029 0.000 0.752 30 E HN 0.440 nan 8.360 nan 0.000 0.449 31 I N 1.190 121.807 120.570 0.077 0.000 2.179 31 I HA -0.295 3.874 4.170 -0.002 0.000 0.242 31 I C 2.274 178.469 176.117 0.130 0.000 1.088 31 I CA 1.265 62.641 61.300 0.127 0.000 1.357 31 I CB -0.216 37.928 38.000 0.241 0.000 1.051 31 I HN -0.004 nan 8.210 nan 0.000 0.409 32 K N 0.841 121.287 120.400 0.077 0.000 2.209 32 K HA -0.103 4.216 4.320 -0.002 0.000 0.204 32 K C 2.237 178.860 176.600 0.038 0.000 1.048 32 K CA 1.226 57.527 56.287 0.024 0.000 0.940 32 K CB -0.200 32.219 32.500 -0.135 0.000 0.729 32 K HN 0.331 nan 8.250 nan 0.000 0.451 33 A N 1.146 123.984 122.820 0.029 0.000 1.877 33 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 33 A C 2.372 179.982 177.584 0.042 0.000 1.186 33 A CA 1.449 53.505 52.037 0.031 0.000 0.620 33 A CB -0.657 18.357 19.000 0.023 0.000 0.822 33 A HN 0.057 nan 8.150 nan 0.000 0.443 34 V N 0.167 120.108 119.914 0.046 0.000 2.295 34 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 34 V C 2.411 178.526 176.094 0.035 0.000 1.049 34 V CA 2.347 64.670 62.300 0.039 0.000 1.024 34 V CB -1.003 30.843 31.823 0.038 0.000 0.648 34 V HN 0.642 nan 8.190 nan 0.000 0.447 35 E N 0.252 120.489 120.200 0.061 0.000 2.058 35 E HA -0.203 4.147 4.350 -0.002 0.000 0.194 35 E C 2.426 179.096 176.600 0.117 0.000 0.997 35 E CA 1.699 58.141 56.400 0.070 0.000 0.801 35 E CB -0.268 29.533 29.700 0.168 0.000 0.746 35 E HN 0.518 nan 8.360 nan 0.000 0.450 36 S N 0.871 116.652 115.700 0.136 0.000 2.368 36 S HA -0.201 4.268 4.470 -0.002 0.000 0.225 36 S C 1.701 176.365 174.600 0.106 0.000 1.030 36 S CA 1.514 59.801 58.200 0.145 0.000 0.999 36 S CB -0.271 62.978 63.200 0.081 0.000 0.844 36 S HN 0.300 nan 8.310 nan 0.000 0.459 37 D N 1.215 121.651 120.400 0.060 0.000 2.144 37 D HA -0.078 4.561 4.640 -0.002 0.000 0.200 37 D C 1.787 178.101 176.300 0.023 0.000 0.978 37 D CA 0.801 54.826 54.000 0.042 0.000 0.833 37 D CB -0.154 40.666 40.800 0.033 0.000 0.961 37 D HN 0.194 nan 8.370 nan 0.000 0.470 38 I N 0.714 121.272 120.570 -0.020 0.000 2.142 38 I HA -0.237 3.932 4.170 -0.002 0.000 0.240 38 I C 2.263 178.331 176.117 -0.081 0.000 1.078 38 I CA 1.359 62.606 61.300 -0.088 0.000 1.343 38 I CB -1.460 36.427 38.000 -0.189 0.000 1.046 38 I HN 0.306 nan 8.210 nan 0.000 0.405 39 H N 0.997 120.088 119.070 0.035 0.000 2.352 39 H HA -0.147 4.408 4.556 -0.001 0.000 0.299 39 H C 2.196 177.546 175.328 0.036 0.000 1.097 39 H CA 1.556 57.628 56.048 0.040 0.000 1.311 39 H CB -0.106 29.680 29.762 0.040 0.000 1.377 39 H HN 0.472 nan 8.280 nan 0.000 0.504 40 E N 0.291 120.578 120.200 0.145 0.000 2.072 40 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 40 E C 2.468 179.108 176.600 0.068 0.000 0.985 40 E CA 1.250 57.704 56.400 0.090 0.000 0.801 40 E CB 0.109 29.850 29.700 0.068 0.000 0.750 40 E HN 0.253 nan 8.360 nan 0.000 0.452 41 S N 0.778 116.510 115.700 0.054 0.000 2.368 41 S HA -0.124 4.345 4.470 -0.002 0.000 0.225 41 S C 2.060 176.688 174.600 0.047 0.000 1.030 41 S CA 0.812 59.038 58.200 0.042 0.000 0.999 41 S CB -0.193 63.023 63.200 0.028 0.000 0.844 41 S HN 0.186 nan 8.310 nan 0.000 0.459 42 I N 1.548 122.149 120.570 0.051 0.000 2.208 42 I HA -0.224 3.945 4.170 -0.002 0.000 0.245 42 I C 2.606 178.768 176.117 0.076 0.000 1.097 42 I CA 1.235 62.574 61.300 0.066 0.000 1.363 42 I CB -0.276 37.772 38.000 0.080 0.000 1.051 42 I HN 0.242 nan 8.210 nan 0.000 0.413 43 K N 1.336 121.786 120.400 0.083 0.000 2.002 43 K HA -0.246 4.073 4.320 -0.002 0.000 0.209 43 K C 2.257 178.882 176.600 0.043 0.000 1.048 43 K CA 1.605 57.931 56.287 0.064 0.000 0.930 43 K CB -0.079 32.460 32.500 0.065 0.000 0.714 43 K HN 0.130 nan 8.250 nan 0.000 0.438 44 K N -0.136 120.290 120.400 0.045 0.000 2.147 44 K HA -0.120 4.199 4.320 -0.002 0.000 0.205 44 K C 1.934 178.556 176.600 0.037 0.000 1.049 44 K CA 1.149 57.459 56.287 0.038 0.000 0.936 44 K CB -0.057 32.469 32.500 0.043 0.000 0.722 44 K HN 0.231 nan 8.250 nan 0.000 0.446 45 A N 0.965 123.812 122.820 0.045 0.000 1.897 45 A HA -0.069 4.250 4.320 -0.002 0.000 0.215 45 A C 2.014 179.612 177.584 0.023 0.000 1.181 45 A CA 0.887 52.953 52.037 0.049 0.000 0.620 45 A CB -0.430 18.604 19.000 0.057 0.000 0.821 45 A HN 0.244 nan 8.150 nan 0.000 0.443 46 L N -0.491 120.745 121.223 0.022 0.000 2.201 46 L HA -0.143 4.196 4.340 -0.002 0.000 0.212 46 L C 1.352 178.201 176.870 -0.036 0.000 1.105 46 L CA 1.131 55.972 54.840 0.001 0.000 0.775 46 L CB -0.354 41.717 42.059 0.020 0.000 0.913 46 L HN 0.299 nan 8.230 nan 0.000 0.440 47 D N -0.066 120.315 120.400 -0.031 0.000 2.346 47 D HA 0.115 4.754 4.640 -0.002 0.000 0.206 47 D C 1.034 177.281 176.300 -0.088 0.000 1.001 47 D CA 0.293 54.263 54.000 -0.050 0.000 0.871 47 D CB 0.151 40.936 40.800 -0.025 0.000 0.943 47 D HN 0.180 nan 8.370 nan 0.000 0.518 48 A N 0.259 123.022 122.820 -0.096 0.000 2.429 48 A HA 0.536 4.856 4.320 -0.002 0.000 0.242 48 A C 0.950 178.248 177.584 -0.477 0.000 1.088 48 A CA 0.762 52.696 52.037 -0.172 0.000 0.784 48 A CB 0.112 19.094 19.000 -0.031 0.000 1.038 48 A HN 0.297 nan 8.150 nan 0.000 0.501 49 G N -0.745 107.560 108.800 -0.824 0.000 2.428 49 G HA2 0.175 4.134 3.960 -0.002 0.000 0.681 49 G HA3 0.175 4.134 3.960 -0.002 0.000 0.681 49 G C 0.123 174.786 174.900 -0.395 0.000 1.340 49 G CA -0.071 44.386 45.100 -1.071 0.000 0.915 49 G HN 1.143 nan 8.290 nan 0.000 0.645 50 I N 0.365 120.813 120.570 -0.203 0.000 2.353 50 I HA 0.132 4.301 4.170 -0.002 0.000 0.248 50 I C 1.693 177.781 176.117 -0.048 0.000 1.119 50 I CA 1.898 63.182 61.300 -0.026 0.000 1.417 50 I CB 0.049 38.090 38.000 0.069 0.000 1.078 50 I HN 0.589 nan 8.210 nan 0.000 0.421 51 T N 1.739 116.248 114.554 -0.076 0.000 2.743 51 T HA 0.359 4.708 4.350 -0.002 0.000 0.292 51 T C 0.237 174.887 174.700 -0.083 0.000 0.972 51 T CA -0.471 61.592 62.100 -0.062 0.000 0.967 51 T CB 0.711 69.549 68.868 -0.049 0.000 0.926 51 T HN 0.325 nan 8.240 nan 0.000 0.459 52 S N 2.183 117.844 115.700 -0.065 0.000 2.624 52 S HA 0.209 4.678 4.470 -0.002 0.000 0.263 52 S C 1.307 175.868 174.600 -0.065 0.000 1.287 52 S CA -0.787 57.373 58.200 -0.066 0.000 0.990 52 S CB 1.025 64.196 63.200 -0.048 0.000 0.950 52 S HN 0.787 nan 8.310 nan 0.000 0.561 53 E N 0.419 120.580 120.200 -0.065 0.000 2.118 53 E HA -0.253 4.096 4.350 -0.002 0.000 0.195 53 E C 1.910 178.478 176.600 -0.053 0.000 0.992 53 E CA 1.526 57.887 56.400 -0.065 0.000 0.804 53 E CB -0.204 29.458 29.700 -0.063 0.000 0.741 53 E HN 0.875 nan 8.360 nan 0.000 0.458 54 E N 0.555 120.730 120.200 -0.042 0.000 2.038 54 E HA -0.245 4.104 4.350 -0.002 0.000 0.195 54 E C 1.977 178.559 176.600 -0.031 0.000 1.000 54 E CA 1.523 57.903 56.400 -0.033 0.000 0.803 54 E CB 0.089 29.773 29.700 -0.026 0.000 0.750 54 E HN 0.108 nan 8.360 nan 0.000 0.448 55 K N -0.190 120.191 120.400 -0.032 0.000 2.097 55 K HA -0.136 4.183 4.320 -0.002 0.000 0.205 55 K C 2.161 178.742 176.600 -0.032 0.000 1.050 55 K CA 0.686 56.957 56.287 -0.027 0.000 0.938 55 K CB -0.081 32.404 32.500 -0.025 0.000 0.718 55 K HN 0.114 nan 8.250 nan 0.000 0.442 56 L N 2.050 123.247 121.223 -0.044 0.000 1.989 56 L HA -0.237 4.102 4.340 -0.002 0.000 0.211 56 L C 1.766 178.608 176.870 -0.046 0.000 1.071 56 L CA 1.747 56.555 54.840 -0.053 0.000 0.749 56 L CB -0.986 41.029 42.059 -0.073 0.000 0.890 56 L HN 0.202 nan 8.230 nan 0.000 0.431 57 N N -0.363 118.311 118.700 -0.044 0.000 2.104 57 N HA -0.204 4.535 4.740 -0.002 0.000 0.190 57 N C 1.806 177.304 175.510 -0.020 0.000 1.024 57 N CA 1.201 54.231 53.050 -0.033 0.000 0.853 57 N CB -0.194 38.273 38.487 -0.034 0.000 1.008 57 N HN 0.447 nan 8.380 nan 0.000 0.424 58 E N 0.214 120.403 120.200 -0.018 0.000 2.085 58 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 58 E C 1.077 177.675 176.600 -0.004 0.000 0.994 58 E CA 1.205 57.599 56.400 -0.010 0.000 0.801 58 E CB 0.032 29.726 29.700 -0.010 0.000 0.743 58 E HN 0.480 nan 8.360 nan 0.000 0.453 59 R N -1.045 119.451 120.500 -0.008 0.000 2.480 59 R HA 0.329 4.668 4.340 -0.002 0.000 0.277 59 R C 0.750 177.052 176.300 0.003 0.000 1.008 59 R CA 0.512 56.612 56.100 -0.001 0.000 1.090 59 R CB 0.186 30.484 30.300 -0.004 0.000 1.234 59 R HN 0.100 nan 8.270 nan 0.000 0.549 60 G N -0.155 108.647 108.800 0.005 0.000 2.131 60 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.223 60 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.223 60 G C -0.394 174.517 174.900 0.018 0.000 0.990 60 G CA -0.239 44.877 45.100 0.027 0.000 0.671 60 G HN 0.429 nan 8.290 nan 0.000 0.521 61 Q N -0.804 118.979 119.800 -0.029 0.000 2.387 61 Q HA 0.739 5.079 4.340 -0.002 0.000 0.273 61 Q C -0.021 175.922 176.000 -0.095 0.000 1.089 61 Q CA -0.871 54.888 55.803 -0.074 0.000 0.824 61 Q CB 2.091 30.766 28.738 -0.105 0.000 1.367 61 Q HN 0.299 nan 8.270 nan 0.000 0.443 62 L N 1.121 122.255 121.223 -0.149 0.000 2.343 62 L HA 0.426 4.765 4.340 -0.002 0.000 0.275 62 L C 0.539 177.288 176.870 -0.202 0.000 1.056 62 L CA -0.638 54.103 54.840 -0.164 0.000 0.804 62 L CB 1.574 43.529 42.059 -0.174 0.000 1.203 62 L HN 0.718 nan 8.230 nan 0.000 0.440 63 S N 1.212 116.815 115.700 -0.162 0.000 2.596 63 S HA 0.231 4.700 4.470 -0.002 0.000 0.260 63 S C 1.200 175.686 174.600 -0.191 0.000 1.336 63 S CA -0.051 58.054 58.200 -0.158 0.000 0.993 63 S CB 1.345 64.471 63.200 -0.123 0.000 0.923 63 S HN 0.723 nan 8.310 nan 0.000 0.567 64 A N 1.777 124.497 122.820 -0.167 0.000 1.892 64 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 64 A C 2.286 179.747 177.584 -0.205 0.000 1.188 64 A CA 1.903 53.838 52.037 -0.169 0.000 0.631 64 A CB -0.877 18.059 19.000 -0.108 0.000 0.822 64 A HN 0.794 nan 8.150 nan 0.000 0.447 65 M N -0.711 118.776 119.600 -0.188 0.000 2.229 65 M HA -0.117 4.362 4.480 -0.002 0.000 0.264 65 M C 2.209 178.366 176.300 -0.238 0.000 1.063 65 M CA 1.341 56.499 55.300 -0.237 0.000 1.114 65 M CB -1.349 31.151 32.600 -0.167 0.000 1.387 65 M HN 0.555 nan 8.290 nan 0.000 0.420 66 Q N -0.616 119.071 119.800 -0.187 0.000 2.119 66 Q HA -0.129 4.210 4.340 -0.002 0.000 0.201 66 Q C 2.176 178.066 176.000 -0.182 0.000 0.972 66 Q CA 1.214 56.918 55.803 -0.166 0.000 0.847 66 Q CB -0.052 28.605 28.738 -0.135 0.000 0.903 66 Q HN 0.478 nan 8.270 nan 0.000 0.433 67 R N 0.083 120.458 120.500 -0.210 0.000 2.092 67 R HA -0.064 4.275 4.340 -0.002 0.000 0.231 67 R C 2.184 178.365 176.300 -0.199 0.000 1.119 67 R CA 1.042 57.024 56.100 -0.196 0.000 0.970 67 R CB -0.167 29.984 30.300 -0.249 0.000 0.864 67 R HN 0.234 nan 8.270 nan 0.000 0.440 68 I N 1.125 121.524 120.570 -0.285 0.000 2.133 68 I HA -0.292 3.877 4.170 -0.002 0.000 0.238 68 I C 1.781 177.685 176.117 -0.355 0.000 1.074 68 I CA 1.165 62.226 61.300 -0.399 0.000 1.342 68 I CB -0.358 37.208 38.000 -0.724 0.000 1.053 68 I HN 0.147 nan 8.210 nan 0.000 0.404 69 N N 1.109 119.606 118.700 -0.338 0.000 2.149 69 N HA -0.175 4.564 4.740 -0.002 0.000 0.188 69 N C 1.833 177.244 175.510 -0.166 0.000 1.019 69 N CA 1.663 54.569 53.050 -0.241 0.000 0.857 69 N CB -0.418 37.951 38.487 -0.197 0.000 0.997 69 N HN 0.400 nan 8.380 nan 0.000 0.426 70 A N 0.693 123.422 122.820 -0.152 0.000 1.930 70 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 70 A C 2.226 179.745 177.584 -0.109 0.000 1.175 70 A CA 0.879 52.848 52.037 -0.113 0.000 0.627 70 A CB -0.524 18.418 19.000 -0.096 0.000 0.815 70 A HN 0.239 nan 8.150 nan 0.000 0.443 71 L N -0.038 121.110 121.223 -0.125 0.000 2.109 71 L HA 0.198 4.537 4.340 -0.002 0.000 0.207 71 L C 0.972 177.777 176.870 -0.108 0.000 1.086 71 L CA 1.069 55.846 54.840 -0.105 0.000 0.760 71 L CB -0.355 41.646 42.059 -0.097 0.000 0.910 71 L HN 0.520 nan 8.230 nan 0.000 0.437 72 I N -2.457 118.036 120.570 -0.127 0.000 2.566 72 I HA 0.341 4.511 4.170 -0.002 0.000 0.303 72 I C -0.618 175.433 176.117 -0.110 0.000 0.983 72 I CA -1.015 60.216 61.300 -0.116 0.000 1.235 72 I CB 0.477 38.424 38.000 -0.089 0.000 1.386 72 I HN -0.132 nan 8.210 nan 0.000 0.494 73 D N 5.898 126.220 120.400 -0.131 0.000 2.450 73 D HA 0.143 4.782 4.640 -0.002 0.000 0.247 73 D C -2.206 174.048 176.300 -0.077 0.000 1.162 73 D CA -0.877 53.053 54.000 -0.116 0.000 0.879 73 D CB 0.188 40.889 40.800 -0.166 0.000 1.163 73 D HN 0.412 nan 8.370 nan 0.000 0.472 74 P HA 0.041 nan 4.420 nan 0.000 0.264 74 P C 0.925 178.230 177.300 0.008 0.000 1.183 74 P CA 0.229 63.316 63.100 -0.021 0.000 0.763 74 P CB 0.579 32.267 31.700 -0.020 0.000 0.807 75 G N 2.591 111.418 108.800 0.045 0.000 2.148 75 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.254 75 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.254 75 G C 0.572 175.537 174.900 0.109 0.000 0.981 75 G CA 0.601 45.749 45.100 0.080 0.000 0.670 75 G HN 0.748 nan 8.290 nan 0.000 0.528 76 T N -3.690 110.924 114.554 0.100 0.000 3.134 76 T HA 0.279 4.628 4.350 -0.002 0.000 0.260 76 T C 0.739 175.589 174.700 0.249 0.000 1.027 76 T CA -0.004 62.171 62.100 0.125 0.000 0.913 76 T CB 0.019 68.792 68.868 -0.158 0.000 1.046 76 T HN 0.566 nan 8.240 nan 0.000 0.553 77 W N 1.961 123.261 121.300 0.001 0.000 2.419 77 W HA 0.442 5.102 4.660 -0.001 0.000 0.312 77 W C -1.268 175.218 176.519 -0.055 0.000 1.323 77 W CA -1.161 56.170 57.345 -0.023 0.000 1.293 77 W CB 0.483 29.928 29.460 -0.025 0.000 1.324 77 W HN 0.129 nan 8.180 nan 0.000 0.512 78 C N 9.534 128.365 119.300 -0.782 0.000 2.357 78 C HA 0.271 4.730 4.460 -0.002 0.000 0.300 78 C C -1.761 172.438 174.990 -1.317 0.000 1.074 78 C CA -1.453 56.928 59.018 -1.062 0.000 1.566 78 C CB -0.195 26.789 27.740 -1.261 0.000 1.791 78 C HN 0.395 nan 8.230 nan 0.000 0.415 79 P HA 0.322 nan 4.420 nan 0.000 0.271 79 P C -0.913 176.140 177.300 -0.412 0.000 1.218 79 P CA 0.359 62.910 63.100 -0.914 0.000 0.780 79 P CB 1.107 32.602 31.700 -0.341 0.000 0.901 80 L N 2.585 123.595 121.223 -0.355 0.000 2.370 80 L HA 0.348 4.687 4.340 -0.002 0.000 0.266 80 L C 0.570 177.367 176.870 -0.122 0.000 1.002 80 L CA -0.711 53.980 54.840 -0.247 0.000 0.818 80 L CB 1.343 43.178 42.059 -0.373 0.000 1.325 80 L HN 0.390 nan 8.230 nan 0.000 0.418 81 N N -0.165 118.481 118.700 -0.091 0.000 2.741 81 N HA -0.220 4.519 4.740 -0.002 0.000 0.250 81 N C 0.822 176.378 175.510 0.076 0.000 1.115 81 N CA 0.766 53.809 53.050 -0.012 0.000 0.724 81 N CB -0.969 37.466 38.487 -0.088 0.000 1.090 81 N HN 0.635 nan 8.380 nan 0.000 0.558 82 S N -0.096 115.627 115.700 0.038 0.000 2.365 82 S HA -0.094 4.375 4.470 -0.002 0.000 0.225 82 S C 1.377 176.023 174.600 0.076 0.000 1.039 82 S CA 1.021 59.261 58.200 0.066 0.000 1.033 82 S CB 0.037 63.265 63.200 0.046 0.000 0.887 82 S HN 0.420 nan 8.310 nan 0.000 0.447 83 L N 0.297 121.558 121.223 0.063 0.000 2.700 83 L HA 0.342 4.681 4.340 -0.002 0.000 0.234 83 L C -0.013 176.895 176.870 0.064 0.000 1.156 83 L CA -0.412 54.456 54.840 0.046 0.000 0.946 83 L CB -0.081 41.984 42.059 0.009 0.000 1.216 83 L HN 0.200 nan 8.230 nan 0.000 0.493 84 F N 2.269 122.191 119.950 -0.048 0.000 2.557 84 F HA 0.056 4.582 4.527 -0.002 0.000 0.384 84 F C 0.633 176.404 175.800 -0.048 0.000 1.057 84 F CA 0.202 58.164 58.000 -0.062 0.000 1.169 84 F CB 0.142 39.111 39.000 -0.052 0.000 1.070 84 F HN -0.001 nan 8.300 nan 0.000 0.554 85 N N 7.686 126.043 118.700 -0.573 0.000 2.679 85 N HA 0.233 4.973 4.740 -0.002 0.000 0.240 85 N C -2.244 172.957 175.510 -0.516 0.000 1.537 85 N CA -1.213 51.560 53.050 -0.461 0.000 0.793 85 N CB 0.555 38.918 38.487 -0.207 0.000 1.391 85 N HN 0.198 nan 8.380 nan 0.000 0.524 86 P HA -0.075 nan 4.420 nan 0.000 0.220 86 P C 0.302 177.431 177.300 -0.286 0.000 1.148 86 P CA 1.232 64.034 63.100 -0.498 0.000 0.803 86 P CB 0.522 31.924 31.700 -0.498 0.000 0.782 87 E N -0.664 119.388 120.200 -0.246 0.000 2.474 87 E HA 0.049 4.398 4.350 -0.002 0.000 0.195 87 E C -0.019 176.513 176.600 -0.114 0.000 1.039 87 E CA -0.180 56.134 56.400 -0.143 0.000 0.881 87 E CB -0.550 29.086 29.700 -0.107 0.000 0.970 87 E HN 0.208 nan 8.360 nan 0.000 0.486 88 N N 2.403 121.022 118.700 -0.134 0.000 2.708 88 N HA -0.143 4.596 4.740 -0.002 0.000 0.255 88 N C -0.765 174.697 175.510 -0.080 0.000 1.046 88 N CA 0.409 53.402 53.050 -0.096 0.000 0.715 88 N CB -1.682 36.765 38.487 -0.066 0.000 0.895 88 N HN 0.202 nan 8.380 nan 0.000 0.545 89 N N 1.371 120.022 118.700 -0.082 0.000 2.492 89 N HA 0.006 4.745 4.740 -0.002 0.000 0.260 89 N C 1.688 177.149 175.510 -0.082 0.000 1.215 89 N CA -0.003 53.000 53.050 -0.078 0.000 0.923 89 N CB 0.776 39.238 38.487 -0.042 0.000 1.092 89 N HN 0.483 nan 8.380 nan 0.000 0.448 90 K N 0.716 121.018 120.400 -0.164 0.000 2.044 90 K HA -0.151 4.168 4.320 -0.002 0.000 0.210 90 K C 0.920 177.492 176.600 -0.047 0.000 1.049 90 K CA 1.461 57.644 56.287 -0.174 0.000 0.927 90 K CB -0.340 31.969 32.500 -0.319 0.000 0.713 90 K HN 0.250 nan 8.250 nan 0.000 0.443 91 F N 1.201 121.153 119.950 0.004 0.000 2.546 91 F HA 0.120 4.646 4.527 -0.002 0.000 0.298 91 F C 1.881 177.682 175.800 0.003 0.000 1.120 91 F CA 0.892 58.897 58.000 0.007 0.000 1.456 91 F CB -0.478 38.530 39.000 0.014 0.000 1.088 91 F HN 0.525 nan 8.300 nan 0.000 0.572 92 G N -0.147 108.740 108.800 0.146 0.000 2.176 92 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.253 92 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.253 92 G C 0.497 175.428 174.900 0.052 0.000 0.979 92 G CA 0.601 45.744 45.100 0.071 0.000 0.641 92 G HN 0.646 nan 8.290 nan 0.000 0.530 93 T N -3.925 110.680 114.554 0.085 0.000 2.716 93 T HA 0.670 5.020 4.350 -0.002 0.000 0.286 93 T C 1.010 175.752 174.700 0.069 0.000 1.052 93 T CA 0.991 63.136 62.100 0.074 0.000 1.024 93 T CB 1.402 70.329 68.868 0.098 0.000 1.349 93 T HN 0.934 nan 8.240 nan 0.000 0.525 94 T N -1.290 113.319 114.554 0.092 0.000 3.145 94 T HA 0.260 4.609 4.350 -0.002 0.000 0.255 94 T C 0.500 175.272 174.700 0.121 0.000 1.039 94 T CA -0.108 62.052 62.100 0.101 0.000 0.928 94 T CB -0.834 68.127 68.868 0.156 0.000 1.029 94 T HN 0.757 nan 8.240 nan 0.000 0.554 95 N N 0.701 119.475 118.700 0.123 0.000 2.800 95 N HA -0.132 4.607 4.740 -0.002 0.000 0.250 95 N C -0.342 175.230 175.510 0.102 0.000 1.078 95 N CA 1.340 54.462 53.050 0.119 0.000 0.804 95 N CB -1.705 36.872 38.487 0.150 0.000 1.135 95 N HN 0.944 nan 8.380 nan 0.000 0.565 96 I N -4.443 116.187 120.570 0.100 0.000 2.730 96 I HA 0.739 4.908 4.170 -0.002 0.000 0.298 96 I C -0.319 175.853 176.117 0.092 0.000 1.089 96 I CA -1.207 60.144 61.300 0.086 0.000 1.041 96 I CB 2.268 40.317 38.000 0.081 0.000 1.235 96 I HN -0.260 nan 8.210 nan 0.000 0.423 97 V N 5.338 125.303 119.914 0.085 0.000 2.435 97 V HA 0.555 4.674 4.120 -0.002 0.000 0.290 97 V C -0.383 175.817 176.094 0.177 0.000 1.030 97 V CA -0.389 61.991 62.300 0.133 0.000 0.881 97 V CB 1.338 33.224 31.823 0.106 0.000 0.983 97 V HN 0.987 nan 8.190 nan 0.000 0.445 98 N N 3.024 121.856 118.700 0.220 0.000 2.494 98 N HA 0.832 5.571 4.740 -0.002 0.000 0.270 98 N C -0.446 175.039 175.510 -0.042 0.000 1.285 98 N CA -0.015 53.142 53.050 0.178 0.000 0.812 98 N CB 2.890 41.486 38.487 0.183 0.000 1.557 98 N HN 0.908 nan 8.380 nan 0.000 0.487 99 G N -0.234 108.313 108.800 -0.422 0.000 2.344 99 G HA2 0.234 4.193 3.960 -0.002 0.000 0.282 99 G HA3 0.234 4.193 3.960 -0.002 0.000 0.282 99 G C -1.972 172.287 174.900 -1.068 0.000 1.281 99 G CA -0.917 43.595 45.100 -0.979 0.000 0.877 99 G HN 0.474 nan 8.290 nan 0.000 0.494 100 L N 0.925 121.646 121.223 -0.835 0.000 2.289 100 L HA 0.705 5.044 4.340 -0.002 0.000 0.285 100 L C 0.817 177.732 176.870 0.075 0.000 1.049 100 L CA -0.358 54.301 54.840 -0.302 0.000 0.804 100 L CB 1.489 43.441 42.059 -0.179 0.000 1.195 100 L HN 0.883 nan 8.230 nan 0.000 0.428 101 G N 2.285 111.282 108.800 0.329 0.000 2.574 101 G HA2 0.613 4.572 3.960 -0.002 0.000 0.299 101 G HA3 0.613 4.572 3.960 -0.002 0.000 0.299 101 G C -1.638 173.243 174.900 -0.031 0.000 1.298 101 G CA -0.664 44.617 45.100 0.302 0.000 0.952 101 G HN 0.485 nan 8.290 nan 0.000 0.477 102 R N 0.087 120.293 120.500 -0.491 0.000 2.460 102 R HA 0.633 4.972 4.340 -0.002 0.000 0.303 102 R C -1.318 174.750 176.300 -0.387 0.000 0.968 102 R CA -0.486 55.116 56.100 -0.830 0.000 0.889 102 R CB 1.903 31.314 30.300 -1.482 0.000 1.123 102 R HN 0.278 nan 8.270 nan 0.000 0.455 103 V N 4.385 124.131 119.914 -0.280 0.000 2.409 103 V HA 0.114 4.233 4.120 -0.002 0.000 0.290 103 V C -0.364 175.647 176.094 -0.137 0.000 1.017 103 V CA -0.565 61.639 62.300 -0.160 0.000 0.841 103 V CB 1.285 33.054 31.823 -0.090 0.000 1.003 103 V HN 0.990 nan 8.190 nan 0.000 0.426 104 D N 4.370 124.695 120.400 -0.125 0.000 2.692 104 D HA -0.191 4.448 4.640 -0.002 0.000 0.233 104 D C 1.335 177.582 176.300 -0.088 0.000 1.172 104 D CA 2.247 56.193 54.000 -0.091 0.000 0.636 104 D CB -0.979 39.783 40.800 -0.062 0.000 1.028 104 D HN 1.427 nan 8.370 nan 0.000 0.419 105 G N -0.482 108.230 108.800 -0.146 0.000 2.241 105 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.244 105 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.244 105 G C 0.456 175.272 174.900 -0.140 0.000 0.998 105 G CA 0.415 45.439 45.100 -0.127 0.000 0.621 105 G HN 0.582 nan 8.290 nan 0.000 0.519 106 K N 0.364 120.690 120.400 -0.123 0.000 2.262 106 K HA 0.387 4.706 4.320 -0.002 0.000 0.282 106 K C -0.308 176.226 176.600 -0.109 0.000 1.066 106 K CA -0.797 55.469 56.287 -0.035 0.000 0.901 106 K CB 0.411 32.927 32.500 0.026 0.000 1.089 106 K HN 0.267 nan 8.250 nan 0.000 0.476 107 W N 3.788 125.130 121.300 0.070 0.000 2.216 107 W HA 0.194 4.853 4.660 -0.001 0.000 0.326 107 W C 0.180 176.745 176.519 0.077 0.000 1.319 107 W CA -0.354 57.030 57.345 0.064 0.000 1.213 107 W CB 0.651 30.148 29.460 0.060 0.000 1.171 107 W HN 0.202 nan 8.180 nan 0.000 0.557 108 V N 1.238 121.336 119.914 0.307 0.000 3.049 108 V HA 0.460 4.579 4.120 -0.002 0.000 0.309 108 V C -1.416 174.822 176.094 0.239 0.000 1.148 108 V CA -1.785 60.657 62.300 0.238 0.000 0.990 108 V CB 1.355 33.269 31.823 0.152 0.000 1.039 108 V HN 0.451 nan 8.190 nan 0.000 0.430 109 Y N 2.761 123.145 120.300 0.141 0.000 2.335 109 Y HA 0.725 5.275 4.550 -0.001 0.000 0.331 109 Y C -0.033 175.911 175.900 0.073 0.000 1.094 109 Y CA -0.105 58.055 58.100 0.100 0.000 1.253 109 Y CB 1.154 39.648 38.460 0.056 0.000 1.203 109 Y HN 0.667 nan 8.280 nan 0.000 0.508 110 I N 6.103 126.670 120.570 -0.005 0.000 2.433 110 I HA 0.391 4.560 4.170 -0.002 0.000 0.292 110 I C -1.262 174.916 176.117 0.101 0.000 1.001 110 I CA -0.907 60.448 61.300 0.092 0.000 1.119 110 I CB 1.757 39.835 38.000 0.131 0.000 1.289 110 I HN 0.235 nan 8.210 nan 0.000 0.438 111 V N 5.280 125.182 119.914 -0.020 0.000 2.483 111 V HA 0.741 4.860 4.120 -0.002 0.000 0.297 111 V C -0.175 175.885 176.094 -0.058 0.000 1.027 111 V CA -0.545 61.695 62.300 -0.100 0.000 0.855 111 V CB 1.560 33.103 31.823 -0.466 0.000 0.995 111 V HN 0.801 nan 8.190 nan 0.000 0.424 112 A N 3.219 126.042 122.820 0.004 0.000 2.330 112 A HA 0.770 5.089 4.320 -0.002 0.000 0.313 112 A C 0.116 177.719 177.584 0.031 0.000 1.124 112 A CA -0.498 51.547 52.037 0.012 0.000 0.774 112 A CB 1.198 20.166 19.000 -0.053 0.000 1.198 112 A HN 0.732 nan 8.150 nan 0.000 0.465 113 S N 1.785 117.519 115.700 0.057 0.000 2.537 113 S HA 0.089 4.559 4.470 -0.002 0.000 0.286 113 S C -0.025 174.584 174.600 0.014 0.000 1.299 113 S CA -0.076 58.160 58.200 0.060 0.000 1.067 113 S CB 0.489 63.740 63.200 0.085 0.000 0.864 113 S HN 0.686 nan 8.310 nan 0.000 0.494 114 D N 2.409 122.825 120.400 0.025 0.000 2.435 114 D HA 0.048 4.687 4.640 -0.002 0.000 0.230 114 D C 0.857 177.146 176.300 -0.018 0.000 1.215 114 D CA -0.401 53.594 54.000 -0.009 0.000 0.947 114 D CB -0.008 40.794 40.800 0.003 0.000 1.048 114 D HN 0.543 nan 8.370 nan 0.000 0.512 115 N N 2.983 121.655 118.700 -0.047 0.000 2.521 115 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 115 N C 0.950 176.421 175.510 -0.065 0.000 1.146 115 N CA 0.344 53.366 53.050 -0.047 0.000 0.893 115 N CB -0.038 38.409 38.487 -0.067 0.000 0.975 115 N HN 0.323 nan 8.380 nan 0.000 0.451 116 K N 0.108 120.452 120.400 -0.093 0.000 2.288 116 K HA 0.047 4.366 4.320 -0.002 0.000 0.201 116 K C -0.070 176.423 176.600 -0.178 0.000 1.048 116 K CA 0.787 56.993 56.287 -0.134 0.000 0.956 116 K CB 0.121 32.523 32.500 -0.164 0.000 0.746 116 K HN 0.270 nan 8.250 nan 0.000 0.461 117 K N 0.795 121.113 120.400 -0.138 0.000 2.449 117 K HA 0.280 4.599 4.320 -0.002 0.000 0.257 117 K C -0.516 176.127 176.600 0.072 0.000 0.989 117 K CA -0.255 55.959 56.287 -0.120 0.000 0.916 117 K CB 1.307 33.746 32.500 -0.102 0.000 1.136 117 K HN -0.033 nan 8.250 nan 0.000 0.439 118 M N 2.043 121.718 119.600 0.125 0.000 2.210 118 M HA -0.340 4.139 4.480 -0.002 0.000 0.198 118 M C 0.232 176.582 176.300 0.083 0.000 0.319 118 M CA 0.951 56.330 55.300 0.132 0.000 0.399 118 M CB -1.596 31.109 32.600 0.175 0.000 1.227 118 M HN 0.972 nan 8.290 nan 0.000 0.931 119 A N -1.183 121.667 122.820 0.050 0.000 2.783 119 A HA 0.051 4.370 4.320 -0.002 0.000 0.292 119 A C 1.513 179.125 177.584 0.048 0.000 1.495 119 A CA 1.359 53.418 52.037 0.036 0.000 0.787 119 A CB -2.190 16.833 19.000 0.039 0.000 1.017 119 A HN 2.352 nan 8.150 nan 0.000 0.516 120 G N -2.905 105.931 108.800 0.060 0.000 2.176 120 G HA2 0.176 4.135 3.960 -0.002 0.000 0.252 120 G HA3 0.176 4.135 3.960 -0.002 0.000 0.252 120 G C 0.827 175.811 174.900 0.138 0.000 1.024 120 G CA 1.051 46.206 45.100 0.091 0.000 0.755 120 G HN 2.537 nan 8.290 nan 0.000 0.507 121 A N -0.571 122.322 122.820 0.122 0.000 2.466 121 A HA 0.465 4.784 4.320 -0.002 0.000 0.238 121 A C 0.576 178.331 177.584 0.285 0.000 1.074 121 A CA 0.010 52.118 52.037 0.119 0.000 0.774 121 A CB 0.239 19.274 19.000 0.058 0.000 1.015 121 A HN 0.705 nan 8.150 nan 0.000 0.498 122 W N 2.027 123.357 121.300 0.049 0.000 2.469 122 W HA 0.402 5.061 4.660 -0.001 0.000 0.321 122 W C 0.292 176.839 176.519 0.047 0.000 1.415 122 W CA -0.273 57.112 57.345 0.068 0.000 1.308 122 W CB -0.460 29.050 29.460 0.084 0.000 1.368 122 W HN 0.598 nan 8.180 nan 0.000 0.546 123 V N 2.350 122.412 119.914 0.247 0.000 2.919 123 V HA 0.658 4.777 4.120 -0.002 0.000 0.316 123 V C -2.445 173.704 176.094 0.092 0.000 1.077 123 V CA -3.717 58.671 62.300 0.147 0.000 0.977 123 V CB 1.480 33.374 31.823 0.119 0.000 1.039 123 V HN 0.182 nan 8.190 nan 0.000 0.441 124 P HA 0.266 nan 4.420 nan 0.000 0.264 124 P C 1.018 178.304 177.300 -0.023 0.000 1.183 124 P CA 2.081 65.189 63.100 0.013 0.000 0.763 124 P CB 0.587 32.283 31.700 -0.007 0.000 0.807 125 G N 2.300 111.086 108.800 -0.024 0.000 2.268 125 G HA2 -0.348 3.612 3.960 -0.002 0.000 0.240 125 G HA3 -0.348 3.612 3.960 -0.002 0.000 0.240 125 G C 1.225 176.183 174.900 0.096 0.000 1.010 125 G CA 0.464 45.550 45.100 -0.024 0.000 0.618 125 G HN 0.557 nan 8.290 nan 0.000 0.516 126 Q N 0.529 120.360 119.800 0.051 0.000 2.084 126 Q HA 0.114 4.453 4.340 -0.002 0.000 0.202 126 Q C 2.953 178.940 176.000 -0.021 0.000 0.978 126 Q CA 2.413 58.244 55.803 0.047 0.000 0.844 126 Q CB -0.361 28.390 28.738 0.021 0.000 0.898 126 Q HN 1.034 nan 8.270 nan 0.000 0.426 127 A N 0.834 123.591 122.820 -0.105 0.000 1.892 127 A HA -0.284 4.036 4.320 -0.002 0.000 0.218 127 A C 1.898 179.425 177.584 -0.094 0.000 1.188 127 A CA 1.971 53.898 52.037 -0.184 0.000 0.631 127 A CB -0.835 18.034 19.000 -0.219 0.000 0.822 127 A HN 0.550 nan 8.150 nan 0.000 0.447 128 E N 0.497 120.692 120.200 -0.008 0.000 2.077 128 E HA -0.214 4.136 4.350 -0.002 0.000 0.193 128 E C 1.943 178.521 176.600 -0.037 0.000 0.989 128 E CA 1.661 58.069 56.400 0.014 0.000 0.800 128 E CB -0.388 29.398 29.700 0.144 0.000 0.746 128 E HN 0.548 nan 8.360 nan 0.000 0.452 129 N N 0.221 118.955 118.700 0.056 0.000 2.069 129 N HA -0.151 4.588 4.740 -0.002 0.000 0.191 129 N C 1.877 177.339 175.510 -0.080 0.000 1.031 129 N CA 1.399 54.414 53.050 -0.059 0.000 0.852 129 N CB -0.311 38.270 38.487 0.156 0.000 1.018 129 N HN 0.300 nan 8.380 nan 0.000 0.423 130 L N 0.273 121.471 121.223 -0.041 0.000 2.093 130 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 130 L C 2.312 179.139 176.870 -0.072 0.000 1.085 130 L CA 0.660 55.482 54.840 -0.030 0.000 0.755 130 L CB -0.265 41.804 42.059 0.018 0.000 0.904 130 L HN 0.157 nan 8.230 nan 0.000 0.435 131 I N -0.564 119.947 120.570 -0.098 0.000 2.226 131 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 131 I C 2.653 178.688 176.117 -0.138 0.000 1.100 131 I CA 1.197 62.430 61.300 -0.111 0.000 1.374 131 I CB -0.331 37.602 38.000 -0.111 0.000 1.057 131 I HN 0.185 nan 8.210 nan 0.000 0.413 132 R N -0.017 120.388 120.500 -0.159 0.000 2.139 132 R HA -0.185 4.154 4.340 -0.002 0.000 0.243 132 R C 2.362 178.518 176.300 -0.240 0.000 1.145 132 R CA 1.666 57.663 56.100 -0.173 0.000 0.976 132 R CB -0.759 29.416 30.300 -0.209 0.000 0.866 132 R HN 0.460 nan 8.270 nan 0.000 0.449 133 C N 0.003 119.120 119.300 -0.306 0.000 2.489 133 C HA -0.072 4.387 4.460 -0.002 0.000 0.279 133 C C 3.144 177.760 174.990 -0.623 0.000 1.266 133 C CA 1.186 59.801 59.018 -0.670 0.000 1.707 133 C CB -0.847 26.675 27.740 -0.363 0.000 2.059 133 C HN 0.602 nan 8.230 nan 0.000 0.481 134 S N 1.142 116.671 115.700 -0.284 0.000 2.402 134 S HA -0.167 4.302 4.470 -0.002 0.000 0.229 134 S C 1.261 175.769 174.600 -0.154 0.000 1.021 134 S CA 1.767 59.868 58.200 -0.165 0.000 0.974 134 S CB -0.539 62.635 63.200 -0.044 0.000 0.800 134 S HN 0.511 nan 8.310 nan 0.000 0.484 135 D N 2.611 122.919 120.400 -0.154 0.000 2.092 135 D HA 0.016 4.655 4.640 -0.002 0.000 0.193 135 D C 2.374 178.619 176.300 -0.091 0.000 0.994 135 D CA 1.629 55.565 54.000 -0.106 0.000 0.828 135 D CB -0.863 39.881 40.800 -0.094 0.000 0.963 135 D HN 0.501 nan 8.370 nan 0.000 0.450 136 A N 1.104 123.849 122.820 -0.125 0.000 1.873 136 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 136 A C 2.344 179.923 177.584 -0.008 0.000 1.193 136 A CA 3.010 55.042 52.037 -0.008 0.000 0.629 136 A CB -1.057 17.962 19.000 0.032 0.000 0.826 136 A HN 0.263 nan 8.150 nan 0.000 0.447 137 A N -0.384 122.360 122.820 -0.127 0.000 1.908 137 A HA -0.216 4.104 4.320 -0.002 0.000 0.218 137 A C 2.154 179.722 177.584 -0.027 0.000 1.181 137 A CA 2.245 54.265 52.037 -0.029 0.000 0.627 137 A CB -0.514 18.452 19.000 -0.057 0.000 0.818 137 A HN 0.633 nan 8.150 nan 0.000 0.445 138 K N -0.874 119.495 120.400 -0.051 0.000 2.026 138 K HA -0.113 4.206 4.320 -0.002 0.000 0.208 138 K C 2.062 178.661 176.600 -0.001 0.000 1.048 138 K CA 1.848 58.110 56.287 -0.041 0.000 0.929 138 K CB -0.269 32.207 32.500 -0.040 0.000 0.713 138 K HN 0.476 nan 8.250 nan 0.000 0.439 139 M N -0.106 119.495 119.600 0.002 0.000 2.229 139 M HA -0.076 4.403 4.480 -0.002 0.000 0.264 139 M C 1.936 178.250 176.300 0.023 0.000 1.063 139 M CA 1.399 56.706 55.300 0.012 0.000 1.114 139 M CB 0.089 32.692 32.600 0.005 0.000 1.387 139 M HN 0.226 nan 8.290 nan 0.000 0.420 140 M N -2.230 117.392 119.600 0.038 0.000 2.441 140 M HA 0.034 4.513 4.480 -0.002 0.000 0.244 140 M C 0.020 176.377 176.300 0.095 0.000 1.122 140 M CA 0.267 55.579 55.300 0.021 0.000 1.041 140 M CB -0.136 32.483 32.600 0.032 0.000 1.438 140 M HN 0.235 nan 8.290 nan 0.000 0.484 141 H N 0.563 119.631 119.070 -0.002 0.000 2.756 141 H HA -0.134 4.421 4.556 -0.002 0.000 0.315 141 H C -1.222 174.137 175.328 0.053 0.000 1.210 141 H CA 0.083 56.142 56.048 0.019 0.000 1.150 141 H CB -1.015 28.750 29.762 0.005 0.000 1.463 141 H HN 0.213 nan 8.280 nan 0.000 0.427 142 L N 1.517 122.781 121.223 0.068 0.000 2.322 142 L HA 0.536 4.875 4.340 -0.002 0.000 0.281 142 L C -2.150 174.780 176.870 0.101 0.000 1.014 142 L CA -1.937 52.978 54.840 0.125 0.000 0.815 142 L CB 1.214 43.378 42.059 0.175 0.000 1.247 142 L HN -0.049 nan 8.230 nan 0.000 0.421 143 P HA 0.075 nan 4.420 nan 0.000 0.265 143 P C -1.293 176.097 177.300 0.151 0.000 1.193 143 P CA -0.123 63.047 63.100 0.116 0.000 0.765 143 P CB 0.482 32.260 31.700 0.130 0.000 0.823 144 L N 5.207 126.513 121.223 0.137 0.000 2.296 144 L HA 0.436 4.775 4.340 -0.002 0.000 0.286 144 L C -1.000 175.976 176.870 0.177 0.000 1.023 144 L CA -0.220 54.718 54.840 0.163 0.000 0.812 144 L CB 0.400 42.538 42.059 0.131 0.000 1.223 144 L HN 0.172 nan 8.230 nan 0.000 0.421 145 I N 5.818 126.479 120.570 0.151 0.000 2.362 145 I HA 0.249 4.418 4.170 -0.002 0.000 0.289 145 I C -0.911 175.265 176.117 0.098 0.000 0.994 145 I CA -0.457 60.930 61.300 0.145 0.000 1.158 145 I CB 1.050 39.115 38.000 0.109 0.000 1.315 145 I HN 0.526 nan 8.210 nan 0.000 0.451 146 Y N 5.884 126.254 120.300 0.117 0.000 2.331 146 Y HA 0.418 4.967 4.550 -0.002 0.000 0.338 146 Y C 0.184 176.154 175.900 0.117 0.000 0.976 146 Y CA -0.427 57.744 58.100 0.120 0.000 1.137 146 Y CB 1.592 40.130 38.460 0.130 0.000 1.172 146 Y HN 0.355 nan 8.280 nan 0.000 0.478 147 L N 6.345 127.709 121.223 0.234 0.000 2.352 147 L HA 0.284 4.624 4.340 -0.002 0.000 0.272 147 L C -0.772 176.268 176.870 0.285 0.000 1.109 147 L CA -0.413 54.586 54.840 0.265 0.000 0.952 147 L CB 0.164 42.296 42.059 0.121 0.000 1.314 147 L HN 0.429 nan 8.230 nan 0.000 0.427 148 L N 3.568 125.004 121.223 0.356 0.000 2.292 148 L HA 0.424 4.763 4.340 -0.002 0.000 0.284 148 L C -0.032 177.010 176.870 0.287 0.000 1.065 148 L CA 0.424 55.432 54.840 0.280 0.000 0.806 148 L CB 0.766 42.953 42.059 0.213 0.000 1.175 148 L HN 0.408 nan 8.230 nan 0.000 0.431 149 N N 4.211 123.019 118.700 0.179 0.000 2.722 149 N HA 0.150 4.890 4.740 -0.002 0.000 0.242 149 N C -1.984 173.586 175.510 0.099 0.000 1.398 149 N CA -0.257 52.871 53.050 0.131 0.000 0.755 149 N CB 0.822 39.340 38.487 0.051 0.000 1.268 149 N HN 0.583 nan 8.380 nan 0.000 0.522 150 C N 2.354 121.720 119.300 0.111 0.000 2.346 150 C HA 0.489 4.948 4.460 -0.002 0.000 0.326 150 C C 1.580 176.603 174.990 0.054 0.000 1.224 150 C CA -0.402 58.684 59.018 0.113 0.000 1.408 150 C CB -0.241 27.607 27.740 0.180 0.000 2.089 150 C HN 0.622 nan 8.230 nan 0.000 0.456 151 S N 4.188 119.894 115.700 0.010 0.000 2.631 151 S HA 0.461 4.930 4.470 -0.002 0.000 0.217 151 S C 1.070 175.545 174.600 -0.208 0.000 0.958 151 S CA 0.629 58.799 58.200 -0.050 0.000 0.920 151 S CB -0.508 62.684 63.200 -0.014 0.000 0.776 151 S HN 2.262 nan 8.310 nan 0.000 0.517 152 G N 1.053 109.638 108.800 -0.359 0.000 2.598 152 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.244 152 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.244 152 G C -0.325 174.037 174.900 -0.896 0.000 1.302 152 G CA -0.555 43.996 45.100 -0.916 0.000 0.903 152 G HN 0.914 nan 8.290 nan 0.000 0.575 153 V N 1.686 121.048 119.914 -0.920 0.000 2.583 153 V HA 0.118 4.238 4.120 -0.002 0.000 0.302 153 V C 1.321 177.115 176.094 -0.500 0.000 1.033 153 V CA 1.349 63.394 62.300 -0.424 0.000 1.194 153 V CB 0.999 32.651 31.823 -0.284 0.000 0.879 153 V HN 0.707 nan 8.190 nan 0.000 0.482 154 E N 4.496 124.591 120.200 -0.174 0.000 2.238 154 E HA 0.009 4.358 4.350 -0.002 0.000 0.264 154 E C 0.361 176.898 176.600 -0.105 0.000 1.136 154 E CA -0.275 56.045 56.400 -0.133 0.000 0.929 154 E CB 0.201 29.923 29.700 0.036 0.000 1.010 154 E HN 0.566 nan 8.360 nan 0.000 0.440 155 F N 5.360 125.331 119.950 0.035 0.000 2.063 155 F HA -0.202 4.325 4.527 -0.001 0.000 0.298 155 F C -0.500 175.315 175.800 0.026 0.000 1.109 155 F CA 1.142 59.154 58.000 0.019 0.000 1.212 155 F CB -1.692 37.309 39.000 0.002 0.000 0.973 155 F HN 0.578 nan 8.300 nan 0.000 0.480 156 P HA -0.118 nan 4.420 nan 0.000 0.219 156 P C 0.546 177.900 177.300 0.090 0.000 1.146 156 P CA 1.403 64.574 63.100 0.118 0.000 0.808 156 P CB 0.016 31.767 31.700 0.085 0.000 0.779 157 N N -0.810 117.943 118.700 0.089 0.000 2.275 157 N HA 0.016 4.755 4.740 -0.002 0.000 0.236 157 N C 1.346 176.921 175.510 0.108 0.000 1.154 157 N CA 0.073 53.172 53.050 0.081 0.000 0.866 157 N CB 0.184 38.712 38.487 0.067 0.000 1.093 157 N HN 0.243 nan 8.380 nan 0.000 0.515 158 Q N 1.171 121.041 119.800 0.117 0.000 2.152 158 Q HA -0.196 4.143 4.340 -0.002 0.000 0.206 158 Q C 1.139 177.258 176.000 0.198 0.000 0.985 158 Q CA 1.957 57.850 55.803 0.151 0.000 0.863 158 Q CB -0.569 28.233 28.738 0.106 0.000 0.904 158 Q HN 0.313 nan 8.270 nan 0.000 0.422 159 D N 0.631 121.118 120.400 0.146 0.000 2.263 159 D HA -0.198 4.441 4.640 -0.002 0.000 0.208 159 D C 1.177 177.548 176.300 0.119 0.000 0.971 159 D CA 1.155 55.238 54.000 0.139 0.000 0.867 159 D CB -0.086 40.770 40.800 0.093 0.000 0.929 159 D HN 0.469 nan 8.370 nan 0.000 0.492 160 K N 0.102 120.567 120.400 0.109 0.000 2.354 160 K HA 0.096 4.416 4.320 -0.002 0.000 0.194 160 K C 1.781 178.433 176.600 0.086 0.000 1.038 160 K CA 0.371 56.703 56.287 0.075 0.000 1.052 160 K CB 1.408 33.938 32.500 0.050 0.000 0.861 160 K HN 0.186 nan 8.250 nan 0.000 0.535 161 V N -2.900 117.109 119.914 0.158 0.000 3.562 161 V HA 0.111 4.230 4.120 -0.002 0.000 0.270 161 V C 1.565 177.838 176.094 0.299 0.000 1.418 161 V CA -0.212 62.208 62.300 0.199 0.000 1.033 161 V CB -0.398 31.604 31.823 0.299 0.000 0.820 161 V HN 0.154 nan 8.190 nan 0.000 0.441 162 Y N 3.271 123.696 120.300 0.207 0.000 2.266 162 Y HA 0.530 5.080 4.550 -0.001 0.000 0.294 162 Y C -1.018 174.968 175.900 0.143 0.000 1.127 162 Y CA 0.513 58.762 58.100 0.249 0.000 1.140 162 Y CB -0.634 37.941 38.460 0.192 0.000 1.071 162 Y HN 0.360 nan 8.280 nan 0.000 0.525 163 P HA 0.212 nan 4.420 nan 0.000 0.310 163 P C -0.993 176.195 177.300 -0.187 0.000 1.309 163 P CA -0.300 62.615 63.100 -0.308 0.000 0.769 163 P CB 1.067 32.766 31.700 -0.001 0.000 1.327 164 N N -1.592 117.016 118.700 -0.154 0.000 5.702 164 N HA -0.118 4.621 4.740 -0.002 0.000 0.387 164 N C 1.172 176.595 175.510 -0.146 0.000 1.421 164 N CA 0.159 53.139 53.050 -0.116 0.000 2.374 164 N CB -0.360 38.080 38.487 -0.079 0.000 0.610 164 N HN 0.423 nan 8.380 nan 0.000 0.619 165 R N 1.206 121.628 120.500 -0.129 0.000 2.127 165 R HA -0.061 4.278 4.340 -0.002 0.000 0.238 165 R C 0.549 176.753 176.300 -0.160 0.000 1.134 165 R CA 1.418 57.428 56.100 -0.150 0.000 0.975 165 R CB -0.043 30.182 30.300 -0.125 0.000 0.865 165 R HN 0.339 nan 8.270 nan 0.000 0.447 166 R N 0.584 121.000 120.500 -0.140 0.000 2.903 166 R HA 0.210 4.549 4.340 -0.002 0.000 0.363 166 R C 0.068 176.274 176.300 -0.158 0.000 1.161 166 R CA -0.395 55.619 56.100 -0.144 0.000 1.109 166 R CB 1.546 31.780 30.300 -0.110 0.000 1.399 166 R HN 0.133 nan 8.270 nan 0.000 0.587 167 G N -1.074 107.610 108.800 -0.193 0.000 2.736 167 G HA2 0.278 4.237 3.960 -0.002 0.000 0.229 167 G HA3 0.278 4.237 3.960 -0.002 0.000 0.229 167 G C 0.910 175.591 174.900 -0.364 0.000 1.380 167 G CA -0.221 44.748 45.100 -0.218 0.000 1.040 167 G HN 0.214 nan 8.290 nan 0.000 0.568 168 G N -0.768 107.757 108.800 -0.457 0.000 2.509 168 G HA2 0.152 4.111 3.960 -0.002 0.000 0.218 168 G HA3 0.152 4.111 3.960 -0.002 0.000 0.218 168 G C 1.450 175.806 174.900 -0.906 0.000 1.124 168 G CA 1.351 45.838 45.100 -1.022 0.000 0.776 168 G HN 0.877 nan 8.290 nan 0.000 0.547 169 G N -0.000 108.522 108.800 -0.463 0.000 2.623 169 G HA2 0.006 3.966 3.960 -0.002 0.000 0.214 169 G HA3 0.006 3.966 3.960 -0.002 0.000 0.214 169 G C 1.698 176.327 174.900 -0.451 0.000 1.138 169 G CA 1.315 46.197 45.100 -0.364 0.000 0.794 169 G HN 0.340 nan 8.290 nan 0.000 0.535 170 T N 2.209 116.524 114.554 -0.398 0.000 2.708 170 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 170 T C 0.104 174.663 174.700 -0.234 0.000 1.037 170 T CA 1.333 63.302 62.100 -0.218 0.000 1.146 170 T CB -0.975 67.761 68.868 -0.220 0.000 0.865 170 T HN 0.216 nan 8.240 nan 0.000 0.435 171 P HA -0.080 nan 4.420 nan 0.000 0.218 171 P C 0.871 178.065 177.300 -0.176 0.000 1.146 171 P CA 0.986 63.905 63.100 -0.301 0.000 0.813 171 P CB -0.279 31.211 31.700 -0.349 0.000 0.778 172 F N -2.524 117.363 119.950 -0.104 0.000 2.206 172 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 172 F C 2.111 177.817 175.800 -0.157 0.000 1.090 172 F CA 0.589 58.499 58.000 -0.151 0.000 1.323 172 F CB -1.891 36.998 39.000 -0.185 0.000 1.028 172 F HN -0.124 nan 8.300 nan 0.000 0.492 173 F N 0.549 120.524 119.950 0.043 0.000 2.113 173 F HA -0.119 4.407 4.527 -0.001 0.000 0.297 173 F C 2.431 178.226 175.800 -0.009 0.000 1.103 173 F CA 1.001 59.005 58.000 0.007 0.000 1.248 173 F CB -0.430 38.548 39.000 -0.037 0.000 0.999 173 F HN -0.245 nan 8.300 nan 0.000 0.475 174 R N 0.598 121.183 120.500 0.142 0.000 2.105 174 R HA -0.168 4.171 4.340 -0.002 0.000 0.239 174 R C 1.686 178.024 176.300 0.063 0.000 1.135 174 R CA 1.502 57.642 56.100 0.067 0.000 0.967 174 R CB -1.710 28.600 30.300 0.018 0.000 0.861 174 R HN 0.461 nan 8.270 nan 0.000 0.442 175 N N 0.158 118.904 118.700 0.077 0.000 2.223 175 N HA -0.092 4.647 4.740 -0.002 0.000 0.185 175 N C 1.528 177.062 175.510 0.040 0.000 1.016 175 N CA 1.194 54.289 53.050 0.075 0.000 0.863 175 N CB -0.021 38.515 38.487 0.082 0.000 0.983 175 N HN 0.095 nan 8.380 nan 0.000 0.429 176 S N 0.519 116.236 115.700 0.028 0.000 2.406 176 S HA -0.126 4.343 4.470 -0.002 0.000 0.228 176 S C 1.756 176.374 174.600 0.030 0.000 1.020 176 S CA 0.680 58.887 58.200 0.011 0.000 0.965 176 S CB -0.052 63.138 63.200 -0.016 0.000 0.798 176 S HN 0.388 nan 8.310 nan 0.000 0.488 177 E N 1.305 121.534 120.200 0.048 0.000 2.046 177 E HA -0.082 4.267 4.350 -0.002 0.000 0.190 177 E C 1.946 178.555 176.600 0.016 0.000 0.982 177 E CA 0.698 57.121 56.400 0.039 0.000 0.800 177 E CB -0.156 29.570 29.700 0.043 0.000 0.756 177 E HN 0.399 nan 8.360 nan 0.000 0.449 178 L N 0.812 122.040 121.223 0.008 0.000 1.990 178 L HA -0.255 4.084 4.340 -0.002 0.000 0.213 178 L C 2.348 179.204 176.870 -0.022 0.000 1.072 178 L CA 1.858 56.685 54.840 -0.021 0.000 0.755 178 L CB -0.699 41.356 42.059 -0.007 0.000 0.889 178 L HN 0.215 nan 8.230 nan 0.000 0.432 179 N N -0.648 118.053 118.700 0.002 0.000 2.069 179 N HA -0.243 4.496 4.740 -0.002 0.000 0.191 179 N C 1.895 177.413 175.510 0.013 0.000 1.031 179 N CA 1.345 54.398 53.050 0.006 0.000 0.852 179 N CB -0.072 38.418 38.487 0.006 0.000 1.018 179 N HN 0.349 nan 8.380 nan 0.000 0.423 180 Q N 0.008 119.818 119.800 0.017 0.000 2.167 180 Q HA -0.002 4.337 4.340 -0.002 0.000 0.202 180 Q C 1.594 177.616 176.000 0.037 0.000 0.970 180 Q CA 0.723 56.541 55.803 0.026 0.000 0.855 180 Q CB 0.062 28.817 28.738 0.027 0.000 0.911 180 Q HN 0.431 nan 8.270 nan 0.000 0.438 181 L N -1.026 120.216 121.223 0.031 0.000 2.552 181 L HA 0.050 4.389 4.340 -0.002 0.000 0.227 181 L C 1.113 178.051 176.870 0.114 0.000 1.146 181 L CA 0.578 55.455 54.840 0.062 0.000 0.858 181 L CB -0.046 42.033 42.059 0.033 0.000 0.969 181 L HN 0.468 nan 8.230 nan 0.000 0.451 182 G N 0.542 109.377 108.800 0.058 0.000 2.159 182 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.227 182 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.227 182 G C 0.089 174.998 174.900 0.015 0.000 0.986 182 G CA -0.408 44.751 45.100 0.099 0.000 0.651 182 G HN 0.249 nan 8.290 nan 0.000 0.523 183 I N 3.099 123.581 120.570 -0.146 0.000 2.312 183 I HA 0.349 4.519 4.170 -0.002 0.000 0.290 183 I C -1.808 174.279 176.117 -0.049 0.000 1.008 183 I CA -2.449 58.722 61.300 -0.215 0.000 1.226 183 I CB 1.736 39.532 38.000 -0.339 0.000 1.371 183 I HN -0.097 nan 8.210 nan 0.000 0.468 184 P HA 0.193 nan 4.420 nan 0.000 0.279 184 P C -0.812 176.529 177.300 0.068 0.000 1.239 184 P CA -0.234 62.896 63.100 0.050 0.000 0.789 184 P CB 1.547 33.297 31.700 0.083 0.000 0.933 185 V N 4.592 124.553 119.914 0.077 0.000 2.448 185 V HA 0.418 4.537 4.120 -0.002 0.000 0.295 185 V C 0.419 176.575 176.094 0.104 0.000 1.025 185 V CA -0.539 61.835 62.300 0.123 0.000 0.859 185 V CB 1.417 33.326 31.823 0.144 0.000 0.988 185 V HN 0.394 nan 8.190 nan 0.000 0.431 186 I N 4.631 125.281 120.570 0.132 0.000 2.406 186 I HA 0.545 4.714 4.170 -0.002 0.000 0.290 186 I C -0.625 175.568 176.117 0.127 0.000 0.999 186 I CA -0.789 60.560 61.300 0.081 0.000 1.124 186 I CB 2.110 40.151 38.000 0.068 0.000 1.289 186 I HN 0.400 nan 8.210 nan 0.000 0.441 187 V N 5.822 125.776 119.914 0.067 0.000 2.448 187 V HA 0.714 4.833 4.120 -0.002 0.000 0.295 187 V C 0.204 176.298 176.094 -0.000 0.000 1.025 187 V CA -0.251 62.105 62.300 0.093 0.000 0.859 187 V CB 1.697 33.559 31.823 0.065 0.000 0.988 187 V HN 0.819 nan 8.190 nan 0.000 0.431 188 G N 7.018 115.828 108.800 0.016 0.000 2.356 188 G HA2 0.519 4.478 3.960 -0.002 0.000 0.300 188 G HA3 0.519 4.478 3.960 -0.002 0.000 0.300 188 G C -0.442 174.306 174.900 -0.254 0.000 1.107 188 G CA -0.454 44.544 45.100 -0.169 0.000 0.960 188 G HN 0.755 nan 8.290 nan 0.000 0.418 189 I N 2.521 122.868 120.570 -0.372 0.000 2.312 189 I HA 0.274 4.443 4.170 -0.002 0.000 0.291 189 I C -0.635 175.251 176.117 -0.385 0.000 1.031 189 I CA -0.447 60.696 61.300 -0.262 0.000 1.293 189 I CB 0.581 38.442 38.000 -0.230 0.000 1.403 189 I HN 0.376 nan 8.210 nan 0.000 0.484 190 Y N 3.900 124.187 120.300 -0.022 0.000 2.485 190 Y HA 0.662 5.211 4.550 -0.002 0.000 0.345 190 Y C 0.987 176.852 175.900 -0.058 0.000 0.998 190 Y CA -0.373 57.692 58.100 -0.058 0.000 1.059 190 Y CB 1.755 40.170 38.460 -0.074 0.000 1.234 190 Y HN 0.805 nan 8.280 nan 0.000 0.461 191 G N 0.929 109.760 108.800 0.051 0.000 2.578 191 G HA2 -0.253 3.707 3.960 -0.002 0.000 0.284 191 G HA3 -0.253 3.707 3.960 -0.002 0.000 0.284 191 G C -0.475 174.463 174.900 0.064 0.000 1.283 191 G CA -0.080 45.035 45.100 0.025 0.000 0.944 191 G HN 0.643 nan 8.290 nan 0.000 0.558 192 T N 1.611 116.201 114.554 0.061 0.000 2.743 192 T HA 0.534 4.883 4.350 -0.002 0.000 0.293 192 T C 0.111 174.856 174.700 0.076 0.000 0.945 192 T CA 0.029 62.173 62.100 0.073 0.000 1.030 192 T CB 0.633 69.537 68.868 0.059 0.000 0.912 192 T HN 0.599 nan 8.240 nan 0.000 0.483 193 N N 4.558 123.313 118.700 0.092 0.000 2.804 193 N HA 0.321 5.061 4.740 -0.002 0.000 0.251 193 N C -2.838 172.711 175.510 0.065 0.000 1.250 193 N CA -1.251 51.850 53.050 0.085 0.000 0.820 193 N CB 1.633 40.187 38.487 0.112 0.000 1.156 193 N HN 0.342 nan 8.380 nan 0.000 0.512 194 P HA 0.404 nan 4.420 nan 0.000 0.293 194 P C 0.337 177.633 177.300 -0.006 0.000 1.291 194 P CA -0.078 63.037 63.100 0.025 0.000 0.867 194 P CB 1.898 33.616 31.700 0.030 0.000 1.074 195 A N 3.103 125.939 122.820 0.026 0.000 5.110 195 A HA -0.323 3.996 4.320 -0.002 0.000 0.349 195 A C 2.045 179.680 177.584 0.084 0.000 1.690 195 A CA 2.654 54.728 52.037 0.060 0.000 0.696 195 A CB -2.791 16.213 19.000 0.007 0.000 1.479 195 A HN 0.626 nan 8.150 nan 0.000 0.403 196 G N -1.479 107.260 108.800 -0.102 0.000 2.469 196 G HA2 0.083 4.042 3.960 -0.002 0.000 0.219 196 G HA3 0.083 4.042 3.960 -0.002 0.000 0.219 196 G C 1.825 176.906 174.900 0.301 0.000 1.150 196 G CA 2.129 47.173 45.100 -0.093 0.000 0.763 196 G HN 1.896 nan 8.290 nan 0.000 0.561 197 G N 0.732 109.582 108.800 0.083 0.000 2.402 197 G HA2 0.075 4.034 3.960 -0.002 0.000 0.216 197 G HA3 0.075 4.034 3.960 -0.002 0.000 0.216 197 G C 1.795 176.789 174.900 0.157 0.000 1.162 197 G CA 1.330 46.554 45.100 0.208 0.000 0.777 197 G HN 0.603 nan 8.290 nan 0.000 0.539 198 G N -0.130 108.700 108.800 0.049 0.000 2.440 198 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 198 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 198 G C 1.630 176.380 174.900 -0.250 0.000 1.154 198 G CA 0.946 46.002 45.100 -0.073 0.000 0.767 198 G HN 0.454 nan 8.290 nan 0.000 0.552 199 Y N -0.199 119.895 120.300 -0.345 0.000 2.263 199 Y HA 0.013 4.563 4.550 -0.001 0.000 0.292 199 Y C 2.772 178.266 175.900 -0.676 0.000 1.130 199 Y CA 1.463 59.084 58.100 -0.800 0.000 1.179 199 Y CB -0.225 37.233 38.460 -1.670 0.000 0.998 199 Y HN 0.336 nan 8.280 nan 0.000 0.532 200 H N -1.677 117.340 119.070 -0.089 0.000 2.421 200 H HA -0.142 4.413 4.556 -0.001 0.000 0.298 200 H C 2.263 177.516 175.328 -0.125 0.000 1.087 200 H CA 1.590 57.681 56.048 0.070 0.000 1.330 200 H CB 0.137 30.035 29.762 0.226 0.000 1.388 200 H HN 0.154 nan 8.280 nan 0.000 0.526 201 S N -0.333 115.378 115.700 0.018 0.000 2.414 201 S HA -0.060 4.409 4.470 -0.002 0.000 0.227 201 S C 1.858 176.396 174.600 -0.104 0.000 1.022 201 S CA 0.806 58.995 58.200 -0.018 0.000 0.958 201 S CB 0.109 63.329 63.200 0.034 0.000 0.797 201 S HN 0.268 nan 8.310 nan 0.000 0.493 202 I N 1.599 122.032 120.570 -0.229 0.000 3.228 202 I HA 0.031 4.200 4.170 -0.002 0.000 0.279 202 I C 2.049 178.004 176.117 -0.270 0.000 1.221 202 I CA 0.443 61.548 61.300 -0.325 0.000 1.458 202 I CB -0.200 37.489 38.000 -0.519 0.000 1.105 202 I HN 0.234 nan 8.210 nan 0.000 0.445 203 S N 0.440 116.020 115.700 -0.199 0.000 2.406 203 S HA 0.163 4.632 4.470 -0.002 0.000 0.228 203 S C -1.367 173.187 174.600 -0.076 0.000 1.020 203 S CA -0.230 57.902 58.200 -0.113 0.000 0.965 203 S CB -1.954 61.243 63.200 -0.006 0.000 0.798 203 S HN 0.246 nan 8.310 nan 0.000 0.488 204 P HA 0.225 nan 4.420 nan 0.000 0.271 204 P C 0.678 177.953 177.300 -0.042 0.000 1.244 204 P CA 0.094 63.179 63.100 -0.024 0.000 0.793 204 P CB 0.285 31.982 31.700 -0.006 0.000 0.984 205 T N -0.727 113.819 114.554 -0.014 0.000 2.809 205 T HA 0.057 4.406 4.350 -0.002 0.000 0.260 205 T C 0.869 175.541 174.700 -0.048 0.000 1.039 205 T CA 1.135 63.223 62.100 -0.021 0.000 1.141 205 T CB -0.130 68.745 68.868 0.013 0.000 0.869 205 T HN 0.223 nan 8.240 nan 0.000 0.437 206 I N 1.939 122.466 120.570 -0.070 0.000 2.406 206 I HA 0.432 4.601 4.170 -0.002 0.000 0.290 206 I C -1.133 174.904 176.117 -0.134 0.000 0.999 206 I CA -1.327 59.872 61.300 -0.169 0.000 1.124 206 I CB 1.465 39.261 38.000 -0.339 0.000 1.289 206 I HN 0.070 nan 8.210 nan 0.000 0.441 207 L N 7.008 128.170 121.223 -0.102 0.000 2.298 207 L HA 0.494 4.833 4.340 -0.002 0.000 0.284 207 L C -0.301 176.529 176.870 -0.067 0.000 1.013 207 L CA -0.160 54.661 54.840 -0.032 0.000 0.824 207 L CB 1.272 43.399 42.059 0.114 0.000 1.221 207 L HN 0.251 nan 8.230 nan 0.000 0.418 208 I N 3.109 123.601 120.570 -0.131 0.000 2.382 208 I HA 0.661 4.830 4.170 -0.002 0.000 0.286 208 I C 0.247 176.180 176.117 -0.307 0.000 1.002 208 I CA -0.654 60.566 61.300 -0.134 0.000 1.135 208 I CB 1.408 39.369 38.000 -0.065 0.000 1.288 208 I HN 0.617 nan 8.210 nan 0.000 0.448 209 A N 6.133 128.689 122.820 -0.440 0.000 2.325 209 A HA 0.474 4.793 4.320 -0.002 0.000 0.333 209 A C -0.342 177.013 177.584 -0.381 0.000 1.155 209 A CA -0.535 51.090 52.037 -0.686 0.000 0.814 209 A CB 0.925 19.016 19.000 -1.515 0.000 1.206 209 A HN 0.778 nan 8.150 nan 0.000 0.482 210 H N 1.309 120.128 119.070 -0.418 0.000 2.629 210 H HA 0.058 4.613 4.556 -0.002 0.000 0.357 210 H C 1.312 176.543 175.328 -0.162 0.000 1.121 210 H CA 0.839 56.757 56.048 -0.217 0.000 1.406 210 H CB 1.223 30.904 29.762 -0.136 0.000 1.456 210 H HN 0.872 nan 8.280 nan 0.000 0.579 211 Q N 2.504 122.121 119.800 -0.305 0.000 2.226 211 Q HA -0.127 4.213 4.340 -0.002 0.000 0.204 211 Q C 0.025 176.081 176.000 0.093 0.000 0.975 211 Q CA 1.719 57.451 55.803 -0.118 0.000 0.866 211 Q CB 0.248 28.880 28.738 -0.176 0.000 0.915 211 Q HN 0.544 nan 8.270 nan 0.000 0.440 212 D N 0.649 121.261 120.400 0.352 0.000 2.349 212 D HA 0.240 4.879 4.640 -0.002 0.000 0.214 212 D C 0.228 176.637 176.300 0.182 0.000 1.063 212 D CA 0.440 54.593 54.000 0.255 0.000 0.847 212 D CB 0.326 41.275 40.800 0.248 0.000 0.933 212 D HN 0.390 nan 8.370 nan 0.000 0.513 213 A N 1.235 124.163 122.820 0.180 0.000 2.296 213 A HA 0.500 4.820 4.320 -0.002 0.000 0.264 213 A C 0.349 178.052 177.584 0.199 0.000 1.097 213 A CA -0.362 51.741 52.037 0.109 0.000 0.811 213 A CB 0.233 19.229 19.000 -0.006 0.000 1.072 213 A HN 0.297 nan 8.150 nan 0.000 0.495 214 N N -1.592 117.243 118.700 0.226 0.000 2.484 214 N HA 0.599 5.338 4.740 -0.002 0.000 0.269 214 N C -0.962 174.740 175.510 0.319 0.000 1.237 214 N CA -0.649 52.597 53.050 0.327 0.000 0.838 214 N CB 1.331 39.936 38.487 0.197 0.000 1.593 214 N HN 0.807 nan 8.380 nan 0.000 0.485 215 M N -0.368 119.452 119.600 0.367 0.000 2.386 215 M HA 0.957 5.436 4.480 -0.002 0.000 0.293 215 M C -1.802 174.602 176.300 0.173 0.000 1.120 215 M CA -0.789 54.632 55.300 0.201 0.000 0.909 215 M CB 2.398 35.082 32.600 0.141 0.000 1.661 215 M HN 0.809 nan 8.290 nan 0.000 0.452 216 A N 2.402 125.272 122.820 0.083 0.000 2.594 216 A HA 0.606 4.925 4.320 -0.002 0.000 0.296 216 A C 0.121 177.719 177.584 0.023 0.000 1.061 216 A CA -0.741 51.345 52.037 0.083 0.000 0.689 216 A CB 1.322 20.372 19.000 0.082 0.000 1.280 216 A HN 0.761 nan 8.150 nan 0.000 0.406 217 V N 0.761 120.689 119.914 0.024 0.000 2.392 217 V HA 0.113 4.232 4.120 -0.002 0.000 0.249 217 V C 1.381 177.517 176.094 0.069 0.000 1.059 217 V CA 2.315 64.646 62.300 0.051 0.000 1.051 217 V CB -0.636 31.224 31.823 0.062 0.000 0.658 217 V HN 1.352 nan 8.190 nan 0.000 0.455 218 G N -1.723 107.109 108.800 0.053 0.000 2.719 218 G HA2 0.600 4.559 3.960 -0.002 0.000 0.298 218 G HA3 0.600 4.559 3.960 -0.002 0.000 0.298 218 G C -0.347 174.580 174.900 0.046 0.000 1.411 218 G CA 0.063 45.194 45.100 0.051 0.000 0.991 218 G HN 0.382 nan 8.290 nan 0.000 0.509 219 G N -0.330 108.500 108.800 0.051 0.000 2.543 219 G HA2 0.571 4.530 3.960 -0.002 0.000 0.267 219 G HA3 0.571 4.530 3.960 -0.002 0.000 0.267 219 G C 1.412 176.337 174.900 0.040 0.000 1.406 219 G CA 0.566 45.695 45.100 0.049 0.000 1.048 219 G HN 1.282 nan 8.290 nan 0.000 0.548 220 A N -0.747 122.096 122.820 0.038 0.000 1.972 220 A HA 0.240 4.559 4.320 -0.002 0.000 0.219 220 A C 1.899 179.497 177.584 0.024 0.000 1.169 220 A CA 1.671 53.724 52.037 0.027 0.000 0.635 220 A CB -1.211 17.804 19.000 0.025 0.000 0.810 220 A HN 1.238 nan 8.150 nan 0.000 0.446 238 E N 0.761 120.955 120.200 -0.011 0.000 2.158 238 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 238 E C 1.777 178.371 176.600 -0.010 0.000 0.982 238 E CA 1.604 57.998 56.400 -0.010 0.000 0.823 238 E CB -0.996 28.700 29.700 -0.007 0.000 0.766 238 E HN 0.825 nan 8.360 nan 0.000 0.468 239 Q N -0.368 119.425 119.800 -0.011 0.000 2.170 239 Q HA -0.042 4.297 4.340 -0.002 0.000 0.203 239 Q C 2.182 178.174 176.000 -0.013 0.000 0.976 239 Q CA 1.444 57.241 55.803 -0.011 0.000 0.858 239 Q CB -0.355 28.377 28.738 -0.011 0.000 0.907 239 Q HN 0.498 nan 8.270 nan 0.000 0.433 240 I N 1.076 121.636 120.570 -0.016 0.000 2.226 240 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 240 I C 2.635 178.742 176.117 -0.018 0.000 1.100 240 I CA 1.395 62.682 61.300 -0.020 0.000 1.374 240 I CB -0.710 37.274 38.000 -0.026 0.000 1.057 240 I HN 0.348 nan 8.210 nan 0.000 0.413 241 I N -0.341 120.219 120.570 -0.015 0.000 2.315 241 I HA -0.068 4.102 4.170 -0.002 0.000 0.248 241 I C 2.686 178.797 176.117 -0.009 0.000 1.117 241 I CA 1.929 63.222 61.300 -0.012 0.000 1.404 241 I CB -1.773 36.221 38.000 -0.010 0.000 1.071 241 I HN 0.298 nan 8.210 nan 0.000 0.419 242 A N 0.546 123.360 122.820 -0.009 0.000 1.858 242 A HA 0.112 4.431 4.320 -0.002 0.000 0.216 242 A C 2.762 180.342 177.584 -0.008 0.000 1.190 242 A CA 2.186 54.218 52.037 -0.007 0.000 0.617 242 A CB -1.228 17.768 19.000 -0.007 0.000 0.827 242 A HN 1.415 nan 8.150 nan 0.000 0.443 243 A N -1.095 121.719 122.820 -0.009 0.000 2.024 243 A HA -0.215 4.105 4.320 -0.002 0.000 0.220 243 A C 2.114 179.693 177.584 -0.009 0.000 1.164 243 A CA 2.205 54.236 52.037 -0.010 0.000 0.643 243 A CB -0.466 18.527 19.000 -0.012 0.000 0.806 243 A HN 0.581 nan 8.150 nan 0.000 0.451 244 Q N -0.404 119.390 119.800 -0.010 0.000 2.016 244 Q HA -0.066 4.273 4.340 -0.002 0.000 0.200 244 Q C 2.083 178.080 176.000 -0.005 0.000 0.978 244 Q CA 2.490 58.288 55.803 -0.008 0.000 0.833 244 Q CB -0.670 28.062 28.738 -0.010 0.000 0.895 244 Q HN 0.704 nan 8.270 nan 0.000 0.427 245 I N 0.047 120.615 120.570 -0.004 0.000 2.394 245 I HA -0.038 4.131 4.170 -0.002 0.000 0.251 245 I C 2.087 178.203 176.117 -0.002 0.000 1.136 245 I CA 2.419 63.718 61.300 -0.002 0.000 1.425 245 I CB -2.120 35.879 38.000 -0.002 0.000 1.079 245 I HN 0.580 nan 8.210 nan 0.000 0.425 246 E N 1.010 121.208 120.200 -0.004 0.000 2.274 246 E HA -0.079 4.270 4.350 -0.002 0.000 0.194 246 E C 1.783 178.381 176.600 -0.004 0.000 0.996 246 E CA 1.334 57.732 56.400 -0.004 0.000 0.840 246 E CB -1.699 27.998 29.700 -0.005 0.000 0.772 246 E HN 1.091 nan 8.360 nan 0.000 0.491 247 N N -0.312 118.385 118.700 -0.004 0.000 2.236 247 N HA 0.189 4.928 4.740 -0.002 0.000 0.196 247 N C 1.773 177.282 175.510 -0.001 0.000 1.114 247 N CA 1.018 54.066 53.050 -0.004 0.000 0.859 247 N CB 0.259 38.743 38.487 -0.005 0.000 0.982 247 N HN 0.351 nan 8.380 nan 0.000 0.493 248 S N -0.941 114.759 115.700 -0.000 0.000 2.506 248 S HA 0.161 4.630 4.470 -0.002 0.000 0.219 248 S C 2.289 176.890 174.600 0.002 0.000 1.031 248 S CA 1.244 59.446 58.200 0.002 0.000 0.911 248 S CB -0.067 63.135 63.200 0.003 0.000 0.812 248 S HN 0.729 nan 8.310 nan 0.000 0.497 249 K N 1.561 121.961 120.400 0.001 0.000 2.217 249 K HA 0.213 4.532 4.320 -0.002 0.000 0.202 249 K C 1.710 178.310 176.600 0.000 0.000 1.051 249 K CA 1.173 57.461 56.287 0.001 0.000 0.952 249 K CB -1.093 31.407 32.500 -0.000 0.000 0.736 249 K HN 0.373 nan 8.250 nan 0.000 0.453 250 L N -0.066 121.157 121.223 -0.000 0.000 2.349 250 L HA -0.031 4.308 4.340 -0.002 0.000 0.220 250 L C 2.118 178.988 176.870 0.000 0.000 1.130 250 L CA 2.051 56.891 54.840 -0.001 0.000 0.791 250 L CB -1.755 40.303 42.059 -0.003 0.000 0.918 250 L HN 0.698 nan 8.230 nan 0.000 0.444 251 K N -0.465 119.936 120.400 0.002 0.000 3.012 251 K HA -0.204 4.116 4.320 -0.002 0.000 0.259 251 K C 0.532 177.134 176.600 0.004 0.000 0.989 251 K CA 0.927 57.217 56.287 0.005 0.000 0.728 251 K CB -2.991 29.512 32.500 0.006 0.000 1.260 251 K HN 0.235 nan 8.250 nan 0.000 0.480 252 V N 1.562 121.477 119.914 0.002 0.000 2.557 252 V HA 0.371 4.490 4.120 -0.002 0.000 0.301 252 V C -1.051 175.045 176.094 0.004 0.000 1.026 252 V CA -0.868 61.432 62.300 -0.000 0.000 1.137 252 V CB 0.651 32.472 31.823 -0.003 0.000 0.917 252 V HN 0.668 nan 8.190 nan 0.000 0.484 253 P HA 0.310 nan 4.420 nan 0.000 0.275 253 P C -0.402 176.905 177.300 0.012 0.000 1.228 253 P CA -0.269 62.836 63.100 0.009 0.000 0.786 253 P CB 0.917 32.620 31.700 0.005 0.000 0.927 254 A N 4.964 127.799 122.820 0.025 0.000 2.566 254 A HA 0.203 4.522 4.320 -0.002 0.000 0.245 254 A C -1.896 175.704 177.584 0.027 0.000 1.056 254 A CA -0.649 51.408 52.037 0.033 0.000 0.757 254 A CB -1.515 17.515 19.000 0.050 0.000 0.979 254 A HN 0.416 nan 8.150 nan 0.000 0.508 255 P HA 0.227 nan 4.420 nan 0.000 0.265 255 P C 0.955 178.263 177.300 0.012 0.000 1.187 255 P CA 1.682 64.782 63.100 0.001 0.000 0.766 255 P CB 0.453 32.159 31.700 0.010 0.000 0.820 256 G N 1.499 110.257 108.800 -0.071 0.000 2.221 256 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.265 256 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.265 256 G C 0.390 175.308 174.900 0.031 0.000 1.041 256 G CA 0.043 45.063 45.100 -0.132 0.000 0.807 256 G HN 0.551 nan 8.290 nan 0.000 0.502 257 S N -1.595 114.120 115.700 0.024 0.000 2.634 257 S HA 0.401 4.870 4.470 -0.002 0.000 0.261 257 S C 1.980 176.678 174.600 0.162 0.000 1.271 257 S CA -0.274 58.011 58.200 0.141 0.000 0.985 257 S CB 1.532 64.789 63.200 0.095 0.000 0.968 257 S HN 0.502 nan 8.310 nan 0.000 0.568 258 V N 3.196 123.289 119.914 0.298 0.000 2.277 258 V HA -0.189 3.930 4.120 -0.002 0.000 0.253 258 V C -1.043 175.168 176.094 0.194 0.000 1.067 258 V CA 2.036 64.543 62.300 0.345 0.000 1.047 258 V CB -1.812 30.155 31.823 0.239 0.000 0.649 258 V HN 0.702 nan 8.190 nan 0.000 0.447 259 P HA -0.132 nan 4.420 nan 0.000 0.220 259 P C 1.547 178.814 177.300 -0.055 0.000 1.144 259 P CA 1.361 64.481 63.100 0.033 0.000 0.800 259 P CB -0.002 31.701 31.700 0.006 0.000 0.772 260 I N -1.960 118.530 120.570 -0.134 0.000 2.364 260 I HA -0.083 4.086 4.170 -0.002 0.000 0.241 260 I C 1.996 177.863 176.117 -0.416 0.000 1.082 260 I CA 1.505 62.611 61.300 -0.323 0.000 1.401 260 I CB -1.630 36.081 38.000 -0.481 0.000 1.126 260 I HN 0.081 nan 8.210 nan 0.000 0.429 261 H N -1.394 117.475 119.070 -0.335 0.000 2.548 261 H HA 0.019 4.574 4.556 -0.001 0.000 0.265 261 H C 1.499 176.631 175.328 -0.327 0.000 0.969 261 H CA 0.480 56.156 56.048 -0.621 0.000 1.155 261 H CB 0.446 29.425 29.762 -1.305 0.000 1.394 261 H HN 0.277 nan 8.280 nan 0.000 0.570 262 Y N 1.049 121.310 120.300 -0.065 0.000 2.333 262 Y HA 0.050 4.599 4.550 -0.002 0.000 0.287 262 Y C 1.886 177.771 175.900 -0.025 0.000 1.149 262 Y CA 0.516 58.654 58.100 0.063 0.000 1.193 262 Y CB 0.215 38.778 38.460 0.172 0.000 1.175 262 Y HN -0.047 nan 8.280 nan 0.000 0.518 263 D N -0.074 120.292 120.400 -0.057 0.000 2.219 263 D HA -0.117 4.522 4.640 -0.002 0.000 0.205 263 D C 1.456 177.644 176.300 -0.186 0.000 0.970 263 D CA 1.245 55.141 54.000 -0.172 0.000 0.851 263 D CB 0.378 41.138 40.800 -0.067 0.000 0.943 263 D HN 0.467 nan 8.370 nan 0.000 0.488 264 E N -0.230 119.854 120.200 -0.194 0.000 2.182 264 E HA -0.021 4.329 4.350 -0.002 0.000 0.195 264 E C 2.302 178.740 176.600 -0.271 0.000 0.933 264 E CA 0.852 57.122 56.400 -0.216 0.000 0.940 264 E CB -0.535 29.031 29.700 -0.223 0.000 0.945 264 E HN 0.263 nan 8.360 nan 0.000 0.477 265 T N -1.832 112.492 114.554 -0.384 0.000 3.014 265 T HA 0.135 4.484 4.350 -0.002 0.000 0.263 265 T C 1.570 176.001 174.700 -0.449 0.000 1.078 265 T CA 1.024 62.746 62.100 -0.629 0.000 1.135 265 T CB -0.122 68.001 68.868 -1.242 0.000 0.895 265 T HN 0.326 nan 8.240 nan 0.000 0.480 266 G N 0.922 109.583 108.800 -0.232 0.000 2.225 266 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.267 266 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.267 266 G C 0.436 175.447 174.900 0.184 0.000 1.024 266 G CA 0.359 45.442 45.100 -0.028 0.000 0.784 266 G HN 0.435 nan 8.290 nan 0.000 0.507 267 F N -0.258 119.682 119.950 -0.018 0.000 2.163 267 F HA 0.322 4.848 4.527 -0.001 0.000 0.297 267 F C 1.680 177.530 175.800 0.082 0.000 1.094 267 F CA -0.455 57.503 58.000 -0.071 0.000 1.290 267 F CB -0.707 38.118 39.000 -0.290 0.000 1.017 267 F HN 0.153 nan 8.300 nan 0.000 0.483 268 F N 1.538 121.640 119.950 0.254 0.000 2.533 268 F HA 0.156 4.682 4.527 -0.002 0.000 0.378 268 F C 1.756 177.693 175.800 0.228 0.000 1.070 268 F CA -0.569 57.535 58.000 0.172 0.000 1.172 268 F CB -0.066 39.033 39.000 0.165 0.000 1.085 268 F HN -0.068 nan 8.300 nan 0.000 0.552 269 R N 1.474 122.161 120.500 0.312 0.000 2.093 269 R HA 0.052 4.391 4.340 -0.002 0.000 0.224 269 R C -0.151 176.318 176.300 0.281 0.000 1.101 269 R CA 1.074 57.331 56.100 0.260 0.000 0.979 269 R CB 0.388 30.760 30.300 0.120 0.000 0.877 269 R HN 0.716 nan 8.270 nan 0.000 0.441 270 E N -0.647 119.626 120.200 0.122 0.000 2.367 270 E HA 0.374 4.723 4.350 -0.002 0.000 0.273 270 E C -1.735 174.679 176.600 -0.310 0.000 0.903 270 E CA -0.947 55.412 56.400 -0.068 0.000 0.764 270 E CB 3.081 32.846 29.700 0.108 0.000 1.252 270 E HN -0.148 nan 8.360 nan 0.000 0.446 271 V N 2.174 121.710 119.914 -0.629 0.000 2.638 271 V HA 0.441 4.560 4.120 -0.002 0.000 0.306 271 V C -1.467 174.232 176.094 -0.660 0.000 1.052 271 V CA -0.753 61.194 62.300 -0.589 0.000 0.885 271 V CB 1.094 32.480 31.823 -0.728 0.000 0.999 271 V HN 0.587 nan 8.190 nan 0.000 0.424 272 Y N 1.613 121.740 120.300 -0.288 0.000 2.570 272 Y HA 0.378 4.927 4.550 -0.002 0.000 0.345 272 Y C 1.251 176.961 175.900 -0.316 0.000 1.014 272 Y CA -0.696 57.262 58.100 -0.237 0.000 1.063 272 Y CB 2.182 40.534 38.460 -0.180 0.000 1.272 272 Y HN 0.560 nan 8.280 nan 0.000 0.477 273 Q N 0.780 120.531 119.800 -0.082 0.000 2.123 273 Q HA -0.057 4.282 4.340 -0.002 0.000 0.199 273 Q C -0.309 175.513 176.000 -0.296 0.000 0.966 273 Q CA 1.179 56.874 55.803 -0.179 0.000 0.845 273 Q CB 0.059 28.754 28.738 -0.071 0.000 0.907 273 Q HN 0.705 nan 8.270 nan 0.000 0.439 274 N N -1.503 117.111 118.700 -0.143 0.000 2.697 274 N HA 0.093 4.832 4.740 -0.002 0.000 0.272 274 N C -0.640 174.964 175.510 0.156 0.000 1.381 274 N CA -0.550 52.506 53.050 0.009 0.000 0.797 274 N CB 0.432 38.959 38.487 0.066 0.000 1.523 274 N HN -0.343 nan 8.380 nan 0.000 0.518 275 D N -0.123 120.470 120.400 0.321 0.000 2.133 275 D HA -0.093 4.547 4.640 -0.002 0.000 0.195 275 D C 1.461 177.875 176.300 0.190 0.000 0.997 275 D CA 1.361 55.595 54.000 0.389 0.000 0.840 275 D CB -0.088 40.831 40.800 0.198 0.000 0.947 275 D HN 0.499 nan 8.370 nan 0.000 0.452 276 L N -0.090 121.173 121.223 0.067 0.000 2.156 276 L HA 0.030 4.369 4.340 -0.002 0.000 0.208 276 L C 2.493 179.307 176.870 -0.093 0.000 1.095 276 L CA 0.942 55.774 54.840 -0.014 0.000 0.770 276 L CB -0.602 41.444 42.059 -0.022 0.000 0.914 276 L HN 0.096 nan 8.230 nan 0.000 0.439 277 G N 0.080 108.822 108.800 -0.097 0.000 2.459 277 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.217 277 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.217 277 G C 1.588 176.068 174.900 -0.698 0.000 1.183 277 G CA 1.019 45.956 45.100 -0.272 0.000 0.776 277 G HN 0.158 nan 8.290 nan 0.000 0.552 278 V N 1.744 121.446 119.914 -0.353 0.000 2.282 278 V HA -0.224 3.896 4.120 -0.002 0.000 0.249 278 V C 2.846 178.771 176.094 -0.282 0.000 1.057 278 V CA 1.530 63.627 62.300 -0.338 0.000 1.032 278 V CB -0.438 31.230 31.823 -0.259 0.000 0.645 278 V HN 0.314 nan 8.190 nan 0.000 0.447 279 I N 0.199 120.689 120.570 -0.133 0.000 2.208 279 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 279 I C 2.291 178.304 176.117 -0.173 0.000 1.097 279 I CA 1.765 63.009 61.300 -0.094 0.000 1.363 279 I CB -1.314 36.656 38.000 -0.050 0.000 1.051 279 I HN 0.371 nan 8.210 nan 0.000 0.413 280 D N 0.909 121.148 120.400 -0.268 0.000 2.117 280 D HA -0.100 4.540 4.640 -0.002 0.000 0.198 280 D C 2.284 178.404 176.300 -0.300 0.000 0.982 280 D CA 1.479 55.320 54.000 -0.266 0.000 0.828 280 D CB -0.474 40.168 40.800 -0.263 0.000 0.967 280 D HN 0.354 nan 8.370 nan 0.000 0.464 281 G N 1.131 109.613 108.800 -0.530 0.000 2.476 281 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.218 281 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.218 281 G C 1.812 176.720 174.900 0.014 0.000 1.164 281 G CA 0.535 45.497 45.100 -0.230 0.000 0.768 281 G HN 0.276 nan 8.290 nan 0.000 0.560 282 I N 0.345 120.882 120.570 -0.054 0.000 2.226 282 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 282 I C 2.836 178.947 176.117 -0.010 0.000 1.100 282 I CA 1.299 62.608 61.300 0.015 0.000 1.374 282 I CB -0.174 37.821 38.000 -0.008 0.000 1.057 282 I HN 0.124 nan 8.210 nan 0.000 0.413 283 K N 0.669 121.022 120.400 -0.079 0.000 2.103 283 K HA -0.246 4.073 4.320 -0.002 0.000 0.207 283 K C 2.183 178.681 176.600 -0.169 0.000 1.048 283 K CA 1.388 57.613 56.287 -0.103 0.000 0.930 283 K CB -0.152 32.281 32.500 -0.111 0.000 0.716 283 K HN 0.227 nan 8.250 nan 0.000 0.444 284 K N 0.222 120.476 120.400 -0.243 0.000 2.026 284 K HA -0.174 4.145 4.320 -0.002 0.000 0.208 284 K C 1.957 178.023 176.600 -0.890 0.000 1.048 284 K CA 1.523 57.511 56.287 -0.499 0.000 0.929 284 K CB -0.120 32.084 32.500 -0.494 0.000 0.713 284 K HN 0.111 nan 8.250 nan 0.000 0.439 285 Y N 0.911 120.894 120.300 -0.528 0.000 2.200 285 Y HA -0.127 4.422 4.550 -0.002 0.000 0.290 285 Y C 2.110 177.894 175.900 -0.195 0.000 1.137 285 Y CA 1.208 59.050 58.100 -0.430 0.000 1.163 285 Y CB -0.080 38.307 38.460 -0.122 0.000 0.988 285 Y HN 0.024 nan 8.280 nan 0.000 0.518 286 I N -0.343 120.229 120.570 0.004 0.000 2.194 286 I HA -0.379 3.791 4.170 -0.002 0.000 0.246 286 I C 2.525 178.642 176.117 0.001 0.000 1.093 286 I CA 1.835 63.149 61.300 0.023 0.000 1.355 286 I CB -0.607 37.399 38.000 0.009 0.000 1.046 286 I HN 0.270 nan 8.210 nan 0.000 0.413 287 S N 0.232 115.875 115.700 -0.095 0.000 2.442 287 S HA -0.186 4.283 4.470 -0.002 0.000 0.236 287 S C 1.952 176.619 174.600 0.112 0.000 1.007 287 S CA 0.864 59.042 58.200 -0.035 0.000 0.965 287 S CB -0.546 62.600 63.200 -0.090 0.000 0.773 287 S HN 0.394 nan 8.310 nan 0.000 0.504 288 Y N 1.822 122.125 120.300 0.006 0.000 2.457 288 Y HA 0.392 4.941 4.550 -0.002 0.000 0.292 288 Y C 1.194 177.121 175.900 0.045 0.000 1.125 288 Y CA -1.140 56.969 58.100 0.015 0.000 1.254 288 Y CB -0.910 37.566 38.460 0.027 0.000 1.012 288 Y HN 0.258 nan 8.280 nan 0.000 0.555 289 L N 3.564 124.916 121.223 0.214 0.000 2.456 289 L HA 0.119 4.458 4.340 -0.002 0.000 0.272 289 L C -1.906 175.034 176.870 0.116 0.000 1.189 289 L CA -1.769 53.167 54.840 0.160 0.000 0.846 289 L CB -0.004 42.141 42.059 0.144 0.000 1.111 289 L HN -0.079 nan 8.230 nan 0.000 0.475 290 P HA 0.288 nan 4.420 nan 0.000 0.276 290 P C -1.178 176.164 177.300 0.071 0.000 1.235 290 P CA -0.235 62.896 63.100 0.051 0.000 0.772 290 P CB 1.391 33.112 31.700 0.036 0.000 0.871 291 A N 3.467 126.312 122.820 0.041 0.000 2.513 291 A HA 0.450 4.769 4.320 -0.002 0.000 0.296 291 A C -1.221 176.415 177.584 0.087 0.000 1.052 291 A CA -0.642 51.463 52.037 0.115 0.000 0.714 291 A CB 0.575 19.662 19.000 0.145 0.000 1.279 291 A HN 0.363 nan 8.150 nan 0.000 0.397 292 Y N 1.835 122.200 120.300 0.107 0.000 2.597 292 Y HA 0.069 4.618 4.550 -0.002 0.000 0.336 292 Y C 1.324 177.304 175.900 0.134 0.000 1.216 292 Y CA 1.056 59.217 58.100 0.100 0.000 1.463 292 Y CB 0.605 39.198 38.460 0.221 0.000 1.303 292 Y HN 0.746 nan 8.280 nan 0.000 0.576 293 N N 3.408 122.268 118.700 0.266 0.000 2.431 293 N HA -0.023 4.716 4.740 -0.002 0.000 0.265 293 N C 0.586 176.293 175.510 0.328 0.000 1.184 293 N CA 0.357 53.553 53.050 0.243 0.000 0.943 293 N CB 0.541 39.135 38.487 0.177 0.000 1.080 293 N HN 0.779 nan 8.380 nan 0.000 0.477 294 L N 2.387 123.789 121.223 0.297 0.000 2.261 294 L HA -0.183 4.156 4.340 -0.002 0.000 0.216 294 L C 1.991 179.006 176.870 0.242 0.000 1.114 294 L CA 0.869 55.887 54.840 0.297 0.000 0.777 294 L CB -0.270 41.925 42.059 0.226 0.000 0.910 294 L HN 0.576 nan 8.230 nan 0.000 0.440 295 E N 0.561 120.890 120.200 0.215 0.000 2.147 295 E HA -0.309 4.040 4.350 -0.002 0.000 0.199 295 E C 1.911 178.612 176.600 0.168 0.000 1.005 295 E CA 1.555 58.071 56.400 0.193 0.000 0.810 295 E CB -0.384 29.411 29.700 0.159 0.000 0.736 295 E HN 0.431 nan 8.360 nan 0.000 0.460 296 F N -0.748 119.206 119.950 0.007 0.000 2.120 296 F HA -0.189 4.337 4.527 -0.002 0.000 0.300 296 F C 1.451 177.032 175.800 -0.365 0.000 1.095 296 F CA 1.601 59.490 58.000 -0.183 0.000 1.249 296 F CB -0.136 38.732 39.000 -0.219 0.000 0.995 296 F HN 0.061 nan 8.300 nan 0.000 0.480 297 F N -0.092 119.929 119.950 0.118 0.000 2.727 297 F HA 0.230 4.756 4.527 -0.001 0.000 0.302 297 F C 1.019 176.659 175.800 -0.267 0.000 1.097 297 F CA -0.299 57.631 58.000 -0.117 0.000 1.330 297 F CB -0.163 38.695 39.000 -0.237 0.000 1.084 297 F HN -0.411 nan 8.300 nan 0.000 0.578 298 R N 0.489 120.979 120.500 -0.015 0.000 2.539 298 R HA 0.252 4.591 4.340 -0.002 0.000 0.275 298 R C 0.952 177.157 176.300 -0.159 0.000 1.077 298 R CA 0.095 56.126 56.100 -0.116 0.000 1.097 298 R CB 1.375 31.656 30.300 -0.032 0.000 1.018 298 R HN 0.096 nan 8.270 nan 0.000 0.483 299 V N -2.792 116.893 119.914 -0.382 0.000 3.477 299 V HA 0.319 4.438 4.120 -0.002 0.000 0.297 299 V C -0.099 175.649 176.094 -0.576 0.000 1.433 299 V CA 0.070 62.160 62.300 -0.351 0.000 1.052 299 V CB 0.360 31.903 31.823 -0.467 0.000 0.895 299 V HN 0.601 nan 8.190 nan 0.000 0.438 300 D N -0.556 119.247 120.400 -0.996 0.000 2.683 300 D HA 0.276 4.915 4.640 -0.002 0.000 0.246 300 D C -0.748 175.076 176.300 -0.794 0.000 1.238 300 D CA 0.063 53.520 54.000 -0.906 0.000 0.759 300 D CB 2.339 42.954 40.800 -0.307 0.000 1.349 300 D HN 0.118 nan 8.370 nan 0.000 0.426 301 T N 1.225 115.560 114.554 -0.365 0.000 2.919 301 T HA 0.472 4.821 4.350 -0.002 0.000 0.302 301 T C -2.348 172.333 174.700 -0.032 0.000 1.031 301 T CA -0.963 61.115 62.100 -0.036 0.000 1.127 301 T CB 0.703 69.650 68.868 0.131 0.000 0.952 301 T HN 0.047 nan 8.240 nan 0.000 0.540 302 P HA 0.212 nan 4.420 nan 0.000 0.263 302 P C -0.888 176.437 177.300 0.041 0.000 1.195 302 P CA 0.202 63.319 63.100 0.028 0.000 0.762 302 P CB 0.246 31.979 31.700 0.055 0.000 0.799 303 K N 2.182 122.608 120.400 0.044 0.000 2.427 303 K HA 0.662 4.981 4.320 -0.002 0.000 0.252 303 K C -0.319 176.318 176.600 0.061 0.000 0.931 303 K CA -0.951 55.368 56.287 0.052 0.000 0.793 303 K CB 2.517 35.047 32.500 0.051 0.000 1.211 303 K HN 0.384 nan 8.250 nan 0.000 0.426 304 A N 3.550 126.405 122.820 0.057 0.000 2.448 304 A HA 0.279 4.598 4.320 -0.002 0.000 0.239 304 A C -2.252 175.369 177.584 0.061 0.000 1.080 304 A CA -0.741 51.329 52.037 0.055 0.000 0.779 304 A CB -0.518 18.512 19.000 0.049 0.000 1.026 304 A HN 0.372 nan 8.150 nan 0.000 0.499 305 P HA 0.093 nan 4.420 nan 0.000 0.270 305 P C 0.127 177.461 177.300 0.057 0.000 1.223 305 P CA -0.022 63.117 63.100 0.065 0.000 0.785 305 P CB 0.381 32.108 31.700 0.046 0.000 0.923 306 Q N 0.022 119.859 119.800 0.062 0.000 2.432 306 Q HA 0.079 4.418 4.340 -0.002 0.000 0.205 306 Q C -0.274 175.753 176.000 0.045 0.000 0.945 306 Q CA 0.600 56.434 55.803 0.052 0.000 0.924 306 Q CB 0.077 28.847 28.738 0.054 0.000 1.016 306 Q HN 0.308 nan 8.270 nan 0.000 0.503 307 L N 1.694 122.944 121.223 0.044 0.000 2.365 307 L HA 0.446 4.785 4.340 -0.002 0.000 0.273 307 L C -2.338 174.551 176.870 0.031 0.000 1.000 307 L CA -2.584 52.279 54.840 0.038 0.000 0.819 307 L CB 1.211 43.294 42.059 0.039 0.000 1.284 307 L HN -0.124 nan 8.230 nan 0.000 0.418 308 P HA 0.117 nan 4.420 nan 0.000 0.271 308 P C 0.192 177.504 177.300 0.019 0.000 1.216 308 P CA -0.283 62.835 63.100 0.031 0.000 0.776 308 P CB 1.068 32.792 31.700 0.040 0.000 0.881 309 A N 3.713 126.538 122.820 0.009 0.000 2.015 309 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 309 A C 1.854 179.422 177.584 -0.027 0.000 1.163 309 A CA 1.085 53.105 52.037 -0.028 0.000 0.646 309 A CB -0.839 18.140 19.000 -0.036 0.000 0.806 309 A HN 0.575 nan 8.150 nan 0.000 0.448 310 E N 0.965 121.205 120.200 0.067 0.000 2.160 310 E HA -0.230 4.119 4.350 -0.002 0.000 0.195 310 E C 1.002 177.713 176.600 0.185 0.000 0.991 310 E CA 1.350 57.875 56.400 0.207 0.000 0.810 310 E CB -0.618 29.198 29.700 0.192 0.000 0.742 310 E HN 0.570 nan 8.360 nan 0.000 0.466 311 D N 1.168 121.615 120.400 0.078 0.000 2.228 311 D HA -0.132 4.507 4.640 -0.002 0.000 0.203 311 D C 2.104 178.410 176.300 0.010 0.000 0.988 311 D CA 0.518 54.551 54.000 0.055 0.000 0.864 311 D CB -0.364 40.455 40.800 0.032 0.000 0.928 311 D HN 0.206 nan 8.370 nan 0.000 0.469 312 L N -0.291 120.882 121.223 -0.083 0.000 2.189 312 L HA -0.229 4.110 4.340 -0.002 0.000 0.214 312 L C 2.017 178.770 176.870 -0.194 0.000 1.097 312 L CA 0.963 55.691 54.840 -0.187 0.000 0.764 312 L CB -0.507 41.376 42.059 -0.294 0.000 0.900 312 L HN 0.118 nan 8.230 nan 0.000 0.436 313 Y N -0.921 119.357 120.300 -0.037 0.000 2.497 313 Y HA -0.156 4.393 4.550 -0.001 0.000 0.292 313 Y C 2.654 178.535 175.900 -0.033 0.000 1.137 313 Y CA 1.057 59.137 58.100 -0.034 0.000 1.285 313 Y CB -0.212 38.239 38.460 -0.016 0.000 0.991 313 Y HN 0.118 nan 8.280 nan 0.000 0.556 314 S N -1.008 114.755 115.700 0.105 0.000 2.499 314 S HA 0.088 4.557 4.470 -0.002 0.000 0.225 314 S C 1.883 176.492 174.600 0.014 0.000 1.050 314 S CA 0.150 58.384 58.200 0.058 0.000 0.928 314 S CB 0.048 63.283 63.200 0.058 0.000 0.803 314 S HN 0.285 nan 8.310 nan 0.000 0.506 315 I N 1.576 122.137 120.570 -0.015 0.000 2.193 315 I HA -0.010 4.159 4.170 -0.002 0.000 0.240 315 I C 0.259 176.295 176.117 -0.135 0.000 1.084 315 I CA 1.063 62.343 61.300 -0.032 0.000 1.365 315 I CB -0.101 37.884 38.000 -0.025 0.000 1.064 315 I HN 0.129 nan 8.210 nan 0.000 0.410 316 I N 3.034 123.450 120.570 -0.257 0.000 2.347 316 I HA 0.128 4.297 4.170 -0.002 0.000 0.294 316 I C -2.295 173.674 176.117 -0.248 0.000 1.090 316 I CA -1.715 59.299 61.300 -0.476 0.000 1.314 316 I CB 0.165 37.881 38.000 -0.474 0.000 1.423 316 I HN -0.136 nan 8.210 nan 0.000 0.503 317 P HA 0.182 nan 4.420 nan 0.000 0.281 317 P C 0.491 177.773 177.300 -0.031 0.000 1.252 317 P CA -0.474 62.599 63.100 -0.045 0.000 0.778 317 P CB 0.866 32.584 31.700 0.029 0.000 0.895 318 M N 0.813 120.410 119.600 -0.005 0.000 2.394 318 M HA -0.051 4.428 4.480 -0.002 0.000 0.264 318 M C 0.638 176.953 176.300 0.026 0.000 1.073 318 M CA 0.953 56.260 55.300 0.011 0.000 1.111 318 M CB -1.204 31.409 32.600 0.021 0.000 1.401 318 M HN 0.370 nan 8.290 nan 0.000 0.448 319 N N 2.208 120.926 118.700 0.030 0.000 2.400 319 N HA -0.026 4.713 4.740 -0.002 0.000 0.267 319 N C 0.743 176.283 175.510 0.051 0.000 1.208 319 N CA 0.300 53.373 53.050 0.037 0.000 0.951 319 N CB 0.549 39.057 38.487 0.035 0.000 1.227 319 N HN 0.110 nan 8.380 nan 0.000 0.488 320 Q N 2.636 122.469 119.800 0.056 0.000 2.439 320 Q HA -0.090 4.249 4.340 -0.002 0.000 0.211 320 Q C 0.616 176.661 176.000 0.074 0.000 0.978 320 Q CA 1.002 56.849 55.803 0.074 0.000 0.897 320 Q CB 0.124 28.914 28.738 0.086 0.000 0.956 320 Q HN 0.684 nan 8.270 nan 0.000 0.483 321 K N 0.041 120.475 120.400 0.058 0.000 2.365 321 K HA 0.060 4.379 4.320 -0.002 0.000 0.197 321 K C 0.632 177.265 176.600 0.055 0.000 1.042 321 K CA 0.076 56.392 56.287 0.049 0.000 0.987 321 K CB 0.390 32.911 32.500 0.034 0.000 0.779 321 K HN -0.008 nan 8.250 nan 0.000 0.484 322 R N 2.186 122.728 120.500 0.070 0.000 2.308 322 R HA 0.184 4.523 4.340 -0.002 0.000 0.305 322 R C -2.230 174.144 176.300 0.124 0.000 1.053 322 R CA -1.562 54.587 56.100 0.082 0.000 0.957 322 R CB 0.707 31.055 30.300 0.080 0.000 1.022 322 R HN 0.060 nan 8.270 nan 0.000 0.461 323 P HA 0.212 nan 4.420 nan 0.000 0.289 323 P C -1.272 176.137 177.300 0.180 0.000 1.299 323 P CA -0.079 63.059 63.100 0.064 0.000 0.766 323 P CB 0.544 32.232 31.700 -0.020 0.000 1.226 324 Y N -4.557 115.744 120.300 0.001 0.000 2.662 324 Y HA 0.430 4.980 4.550 -0.002 0.000 0.334 324 Y C -1.488 174.413 175.900 0.001 0.000 1.185 324 Y CA -1.331 56.770 58.100 0.002 0.000 1.074 324 Y CB -0.052 38.405 38.460 -0.005 0.000 1.330 324 Y HN 0.094 nan 8.280 nan 0.000 0.458 325 D N 2.112 122.579 120.400 0.112 0.000 2.365 325 D HA 0.127 4.767 4.640 -0.002 0.000 0.237 325 D C 0.697 177.053 176.300 0.093 0.000 1.190 325 D CA -0.080 53.949 54.000 0.049 0.000 0.867 325 D CB 1.242 42.111 40.800 0.115 0.000 1.050 325 D HN 0.717 nan 8.370 nan 0.000 0.491 326 I N 4.859 125.359 120.570 -0.117 0.000 2.248 326 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 326 I C 1.285 177.335 176.117 -0.112 0.000 1.107 326 I CA 1.575 62.818 61.300 -0.094 0.000 1.373 326 I CB -0.358 37.469 38.000 -0.289 0.000 1.055 326 I HN 0.516 nan 8.210 nan 0.000 0.418 327 Y N 0.757 121.017 120.300 -0.066 0.000 2.241 327 Y HA -0.251 4.298 4.550 -0.001 0.000 0.286 327 Y C 2.463 178.338 175.900 -0.041 0.000 1.166 327 Y CA 1.464 59.505 58.100 -0.098 0.000 1.203 327 Y CB -0.381 38.029 38.460 -0.082 0.000 0.977 327 Y HN 0.224 nan 8.280 nan 0.000 0.529 328 E N -0.428 119.862 120.200 0.150 0.000 2.208 328 E HA -0.121 4.229 4.350 -0.002 0.000 0.193 328 E C 2.354 178.993 176.600 0.065 0.000 0.988 328 E CA 0.940 57.402 56.400 0.104 0.000 0.828 328 E CB -0.367 29.395 29.700 0.104 0.000 0.763 328 E HN 0.347 nan 8.360 nan 0.000 0.478 329 V N 1.529 121.480 119.914 0.062 0.000 2.283 329 V HA -0.185 3.934 4.120 -0.002 0.000 0.243 329 V C 2.412 178.519 176.094 0.022 0.000 1.039 329 V CA 1.231 63.543 62.300 0.020 0.000 1.016 329 V CB -0.431 31.413 31.823 0.036 0.000 0.650 329 V HN 0.175 nan 8.190 nan 0.000 0.449 330 I N 0.915 121.502 120.570 0.028 0.000 2.361 330 I HA -0.218 3.951 4.170 -0.002 0.000 0.251 330 I C 2.551 178.774 176.117 0.178 0.000 1.133 330 I CA 1.424 62.788 61.300 0.106 0.000 1.413 330 I CB -0.559 37.325 38.000 -0.194 0.000 1.073 330 I HN 0.288 nan 8.210 nan 0.000 0.424 331 A N 0.612 123.493 122.820 0.102 0.000 2.121 331 A HA -0.094 4.225 4.320 -0.002 0.000 0.218 331 A C 2.262 179.898 177.584 0.087 0.000 1.154 331 A CA 1.154 53.260 52.037 0.114 0.000 0.679 331 A CB -0.381 18.674 19.000 0.092 0.000 0.795 331 A HN 0.368 nan 8.150 nan 0.000 0.458 332 R N -1.266 119.259 120.500 0.042 0.000 2.397 332 R HA 0.388 4.727 4.340 -0.002 0.000 0.241 332 R C 1.032 177.289 176.300 -0.071 0.000 0.914 332 R CA 0.045 56.142 56.100 -0.004 0.000 1.071 332 R CB 0.176 30.463 30.300 -0.021 0.000 1.116 332 R HN 0.428 nan 8.270 nan 0.000 0.524 333 L N -0.889 120.248 121.223 -0.143 0.000 2.575 333 L HA 0.332 4.671 4.340 -0.002 0.000 0.228 333 L C -0.157 176.331 176.870 -0.635 0.000 1.075 333 L CA 0.233 54.802 54.840 -0.451 0.000 0.867 333 L CB 0.419 42.059 42.059 -0.699 0.000 1.097 333 L HN -0.025 nan 8.230 nan 0.000 0.485 334 F N -0.639 119.347 119.950 0.060 0.000 2.579 334 F HA 0.306 4.832 4.527 -0.001 0.000 0.324 334 F C 0.113 175.961 175.800 0.080 0.000 1.058 334 F CA -1.304 56.747 58.000 0.085 0.000 0.944 334 F CB 0.881 39.958 39.000 0.128 0.000 1.245 334 F HN -0.228 nan 8.300 nan 0.000 0.477 335 D N 1.416 121.983 120.400 0.278 0.000 2.531 335 D HA -0.012 4.627 4.640 -0.002 0.000 0.239 335 D C 0.625 177.017 176.300 0.153 0.000 1.144 335 D CA 1.194 55.292 54.000 0.164 0.000 0.869 335 D CB 0.004 40.879 40.800 0.126 0.000 1.160 335 D HN 0.595 nan 8.370 nan 0.000 0.484 336 N N 1.263 120.031 118.700 0.113 0.000 2.778 336 N HA -0.311 4.428 4.740 -0.002 0.000 0.249 336 N C -0.444 175.134 175.510 0.113 0.000 1.069 336 N CA 1.206 54.315 53.050 0.098 0.000 0.831 336 N CB -0.876 37.662 38.487 0.085 0.000 1.142 336 N HN 0.375 nan 8.380 nan 0.000 0.573 337 S N -1.871 113.914 115.700 0.142 0.000 3.533 337 S HA -0.273 4.196 4.470 -0.002 0.000 0.347 337 S C -0.027 174.680 174.600 0.179 0.000 1.101 337 S CA 1.425 59.719 58.200 0.157 0.000 1.009 337 S CB -1.200 62.066 63.200 0.110 0.000 0.916 337 S HN 0.636 nan 8.310 nan 0.000 0.496 338 E N -0.332 119.987 120.200 0.198 0.000 2.277 338 E HA 0.702 5.051 4.350 -0.002 0.000 0.274 338 E C -0.573 176.211 176.600 0.307 0.000 1.022 338 E CA -0.430 56.090 56.400 0.200 0.000 0.853 338 E CB 0.795 30.582 29.700 0.145 0.000 1.086 338 E HN 0.264 nan 8.360 nan 0.000 0.397 339 F N 0.864 120.854 119.950 0.066 0.000 2.622 339 F HA 0.192 4.718 4.527 -0.002 0.000 0.318 339 F C -1.053 174.780 175.800 0.056 0.000 1.135 339 F CA -0.529 57.499 58.000 0.047 0.000 1.015 339 F CB 1.991 41.035 39.000 0.073 0.000 1.275 339 F HN 0.264 nan 8.300 nan 0.000 0.457 340 S N 4.487 119.867 115.700 -0.534 0.000 2.516 340 S HA 0.259 4.728 4.470 -0.002 0.000 0.268 340 S C -0.655 173.641 174.600 -0.506 0.000 1.251 340 S CA -0.475 57.530 58.200 -0.326 0.000 1.153 340 S CB 0.038 63.159 63.200 -0.132 0.000 1.009 340 S HN 0.723 nan 8.310 nan 0.000 0.479 341 E N 3.396 123.422 120.200 -0.291 0.000 2.324 341 E HA 0.103 4.452 4.350 -0.002 0.000 0.271 341 E C -0.982 175.584 176.600 -0.056 0.000 1.028 341 E CA -0.413 55.896 56.400 -0.152 0.000 0.890 341 E CB 0.455 30.268 29.700 0.188 0.000 1.004 341 E HN 0.653 nan 8.360 nan 0.000 0.431 342 Y N 5.108 125.258 120.300 -0.250 0.000 2.393 342 Y HA 0.128 4.677 4.550 -0.002 0.000 0.338 342 Y C -0.111 175.646 175.900 -0.238 0.000 1.029 342 Y CA -0.284 57.699 58.100 -0.196 0.000 1.239 342 Y CB 0.464 38.799 38.460 -0.208 0.000 1.170 342 Y HN 0.672 nan 8.280 nan 0.000 0.515 343 K N 3.134 123.044 120.400 -0.816 0.000 3.148 343 K HA -0.280 4.039 4.320 -0.002 0.000 0.267 343 K C -0.301 176.093 176.600 -0.342 0.000 0.996 343 K CA 0.843 56.438 56.287 -1.153 0.000 0.737 343 K CB -0.837 30.754 32.500 -1.516 0.000 1.308 343 K HN 0.599 nan 8.250 nan 0.000 0.470 344 K N 0.675 121.045 120.400 -0.050 0.000 2.472 344 K HA 0.073 4.392 4.320 -0.002 0.000 0.280 344 K C 1.294 177.993 176.600 0.165 0.000 1.028 344 K CA 1.647 57.985 56.287 0.086 0.000 1.045 344 K CB 0.335 32.907 32.500 0.120 0.000 0.902 344 K HN 0.462 nan 8.250 nan 0.000 0.478 345 G N 2.853 111.719 108.800 0.110 0.000 2.279 345 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.223 345 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.223 345 G C -0.585 174.406 174.900 0.151 0.000 1.015 345 G CA 0.212 45.382 45.100 0.117 0.000 0.621 345 G HN 0.658 nan 8.290 nan 0.000 0.506 346 Y N 1.842 122.171 120.300 0.050 0.000 2.313 346 Y HA 0.449 4.998 4.550 -0.002 0.000 0.332 346 Y C 1.012 176.902 175.900 -0.016 0.000 1.071 346 Y CA 0.141 58.262 58.100 0.035 0.000 1.169 346 Y CB 1.339 39.791 38.460 -0.014 0.000 1.192 346 Y HN 1.510 nan 8.280 nan 0.000 0.487 347 G N 7.661 116.162 108.800 -0.498 0.000 2.351 347 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.297 347 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.297 347 G C -1.799 172.979 174.900 -0.204 0.000 1.054 347 G CA -0.079 44.841 45.100 -0.300 0.000 1.123 347 G HN 0.628 nan 8.290 nan 0.000 0.512 348 P HA -0.083 nan 4.420 nan 0.000 0.230 348 P C 1.572 178.736 177.300 -0.226 0.000 1.158 348 P CA 1.369 64.285 63.100 -0.307 0.000 0.769 348 P CB 0.279 31.690 31.700 -0.482 0.000 0.807 349 E N -1.177 118.927 120.200 -0.160 0.000 2.358 349 E HA -0.024 4.325 4.350 -0.002 0.000 0.195 349 E C 0.501 177.089 176.600 -0.020 0.000 1.010 349 E CA 0.630 57.025 56.400 -0.009 0.000 0.856 349 E CB -0.194 29.649 29.700 0.239 0.000 0.795 349 E HN 0.190 nan 8.360 nan 0.000 0.504 350 M N 1.174 120.751 119.600 -0.039 0.000 2.535 350 M HA 0.388 4.867 4.480 -0.002 0.000 0.314 350 M C -0.843 175.402 176.300 -0.092 0.000 1.153 350 M CA -1.295 53.976 55.300 -0.048 0.000 0.924 350 M CB 2.252 34.852 32.600 0.001 0.000 1.710 350 M HN -0.253 nan 8.290 nan 0.000 0.451 351 V N 1.995 121.827 119.914 -0.137 0.000 2.398 351 V HA 0.661 4.780 4.120 -0.002 0.000 0.286 351 V C -0.054 175.961 176.094 -0.131 0.000 1.026 351 V CA -0.495 61.722 62.300 -0.137 0.000 0.868 351 V CB 1.629 33.260 31.823 -0.320 0.000 0.982 351 V HN 0.969 nan 8.190 nan 0.000 0.443 352 T N 1.378 115.824 114.554 -0.181 0.000 2.879 352 T HA 0.889 5.238 4.350 -0.002 0.000 0.290 352 T C -0.205 174.064 174.700 -0.717 0.000 0.993 352 T CA -0.310 61.443 62.100 -0.579 0.000 0.975 352 T CB 1.724 70.099 68.868 -0.822 0.000 0.981 352 T HN 1.155 nan 8.240 nan 0.000 0.439 353 G N 1.922 110.269 108.800 -0.755 0.000 2.506 353 G HA2 0.539 4.498 3.960 -0.002 0.000 0.292 353 G HA3 0.539 4.498 3.960 -0.002 0.000 0.292 353 G C -1.740 172.917 174.900 -0.406 0.000 1.425 353 G CA -1.122 43.555 45.100 -0.705 0.000 0.788 353 G HN 0.872 nan 8.290 nan 0.000 0.490 354 L N 0.446 121.448 121.223 -0.370 0.000 2.334 354 L HA 0.734 5.073 4.340 -0.002 0.000 0.277 354 L C 0.718 177.398 176.870 -0.317 0.000 1.075 354 L CA -0.469 54.274 54.840 -0.163 0.000 0.804 354 L CB 1.434 43.494 42.059 0.001 0.000 1.174 354 L HN 0.865 nan 8.230 nan 0.000 0.438 355 A N 3.408 126.123 122.820 -0.175 0.000 2.524 355 A HA 0.812 5.131 4.320 -0.002 0.000 0.286 355 A C -1.334 176.235 177.584 -0.024 0.000 1.203 355 A CA -0.771 51.194 52.037 -0.121 0.000 0.736 355 A CB 1.730 20.490 19.000 -0.401 0.000 1.322 355 A HN 0.651 nan 8.150 nan 0.000 0.424 356 K N -0.098 120.357 120.400 0.091 0.000 2.324 356 K HA 0.651 4.970 4.320 -0.002 0.000 0.253 356 K C -1.736 175.011 176.600 0.246 0.000 0.932 356 K CA -0.642 55.711 56.287 0.109 0.000 0.799 356 K CB 2.486 35.017 32.500 0.051 0.000 1.154 356 K HN 0.309 nan 8.250 nan 0.000 0.425 357 V N 3.537 123.563 119.914 0.186 0.000 2.380 357 V HA 0.148 4.267 4.120 -0.002 0.000 0.286 357 V C -0.532 175.615 176.094 0.088 0.000 1.015 357 V CA -1.019 61.399 62.300 0.196 0.000 0.834 357 V CB 1.028 32.997 31.823 0.243 0.000 1.009 357 V HN 0.853 nan 8.190 nan 0.000 0.428 358 N N 4.099 122.845 118.700 0.077 0.000 2.727 358 N HA -0.217 4.522 4.740 -0.002 0.000 0.249 358 N C 1.229 176.739 175.510 0.001 0.000 1.048 358 N CA 1.737 54.818 53.050 0.053 0.000 0.714 358 N CB -1.081 37.455 38.487 0.081 0.000 0.959 358 N HN 1.515 nan 8.380 nan 0.000 0.544 359 G N -2.232 106.548 108.800 -0.034 0.000 2.199 359 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.254 359 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.254 359 G C -0.027 174.758 174.900 -0.191 0.000 0.982 359 G CA 0.464 45.485 45.100 -0.131 0.000 0.632 359 G HN 0.431 nan 8.290 nan 0.000 0.529 360 L N 1.019 122.139 121.223 -0.170 0.000 2.309 360 L HA 0.584 4.923 4.340 -0.002 0.000 0.282 360 L C 0.970 177.717 176.870 -0.204 0.000 1.036 360 L CA -1.106 53.535 54.840 -0.331 0.000 0.806 360 L CB 1.548 43.320 42.059 -0.478 0.000 1.220 360 L HN 0.006 nan 8.230 nan 0.000 0.429 361 L N 4.215 125.288 121.223 -0.250 0.000 2.462 361 L HA 0.228 4.567 4.340 -0.002 0.000 0.272 361 L C 0.008 176.920 176.870 0.071 0.000 1.166 361 L CA -0.129 54.654 54.840 -0.095 0.000 0.880 361 L CB 0.640 42.604 42.059 -0.157 0.000 1.142 361 L HN 0.436 nan 8.230 nan 0.000 0.473 362 V N 0.433 120.381 119.914 0.057 0.000 2.914 362 V HA 0.874 4.993 4.120 -0.002 0.000 0.314 362 V C 0.118 176.212 176.094 0.001 0.000 1.084 362 V CA -0.641 61.707 62.300 0.080 0.000 0.963 362 V CB 1.713 33.642 31.823 0.176 0.000 1.025 362 V HN 0.696 nan 8.190 nan 0.000 0.432 363 G N 1.728 110.522 108.800 -0.009 0.000 2.325 363 G HA2 0.579 4.538 3.960 -0.002 0.000 0.298 363 G HA3 0.579 4.538 3.960 -0.002 0.000 0.298 363 G C -0.814 174.117 174.900 0.052 0.000 1.134 363 G CA -0.516 44.624 45.100 0.067 0.000 0.876 363 G HN 1.018 nan 8.290 nan 0.000 0.452 364 V N 3.841 123.804 119.914 0.081 0.000 2.459 364 V HA 0.490 4.610 4.120 -0.002 0.000 0.295 364 V C -0.056 175.983 176.094 -0.091 0.000 1.029 364 V CA -0.568 61.716 62.300 -0.026 0.000 0.874 364 V CB 1.489 33.292 31.823 -0.034 0.000 0.985 364 V HN 0.618 nan 8.190 nan 0.000 0.438 365 I N 4.022 124.464 120.570 -0.213 0.000 2.447 365 I HA 0.811 4.980 4.170 -0.002 0.000 0.287 365 I C -0.115 175.962 176.117 -0.067 0.000 1.023 365 I CA -0.482 60.671 61.300 -0.245 0.000 1.083 365 I CB 1.883 39.529 38.000 -0.590 0.000 1.245 365 I HN 0.709 nan 8.210 nan 0.000 0.434 366 A N 5.657 128.442 122.820 -0.060 0.000 2.520 366 A HA 0.556 4.876 4.320 -0.002 0.000 0.298 366 A C -0.973 176.573 177.584 -0.064 0.000 1.051 366 A CA -0.823 51.192 52.037 -0.037 0.000 0.690 366 A CB 1.392 20.335 19.000 -0.095 0.000 1.281 366 A HN 0.680 nan 8.150 nan 0.000 0.402 367 N N 0.714 119.394 118.700 -0.033 0.000 2.492 367 N HA 0.261 5.000 4.740 -0.002 0.000 0.262 367 N C -0.376 175.043 175.510 -0.150 0.000 1.202 367 N CA 0.141 53.155 53.050 -0.060 0.000 0.926 367 N CB 1.413 39.880 38.487 -0.033 0.000 1.078 367 N HN 0.373 nan 8.380 nan 0.000 0.454 368 V N 2.767 122.589 119.914 -0.155 0.000 2.509 368 V HA 0.125 4.244 4.120 -0.002 0.000 0.284 368 V C 0.426 176.398 176.094 -0.203 0.000 1.047 368 V CA -0.515 61.659 62.300 -0.210 0.000 0.952 368 V CB 1.476 33.201 31.823 -0.163 0.000 0.988 368 V HN 0.522 nan 8.190 nan 0.000 0.469 369 Q N 2.036 121.654 119.800 -0.305 0.000 2.241 369 Q HA 0.775 5.114 4.340 -0.002 0.000 0.262 369 Q C 0.383 176.283 176.000 -0.168 0.000 1.014 369 Q CA 0.264 55.901 55.803 -0.276 0.000 0.885 369 Q CB 1.881 30.313 28.738 -0.510 0.000 1.311 369 Q HN 1.152 nan 8.270 nan 0.000 0.461 370 G N -0.325 108.415 108.800 -0.100 0.000 2.603 370 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.686 370 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.686 370 G C -1.236 173.646 174.900 -0.031 0.000 1.286 370 G CA -0.967 44.100 45.100 -0.055 0.000 0.871 370 G HN 0.355 nan 8.290 nan 0.000 0.568 371 L N -0.421 120.790 121.223 -0.020 0.000 2.397 371 L HA 0.606 4.945 4.340 -0.002 0.000 0.271 371 L C 0.648 177.499 176.870 -0.031 0.000 1.148 371 L CA -0.289 54.544 54.840 -0.012 0.000 0.825 371 L CB 0.895 42.950 42.059 -0.007 0.000 1.117 371 L HN 0.462 nan 8.230 nan 0.000 0.456 372 L N 3.742 124.944 121.223 -0.034 0.000 2.324 372 L HA 0.388 4.727 4.340 -0.002 0.000 0.274 372 L C -0.111 176.734 176.870 -0.043 0.000 1.012 372 L CA -0.551 54.244 54.840 -0.075 0.000 0.859 372 L CB 1.274 43.249 42.059 -0.140 0.000 1.224 372 L HN 0.555 nan 8.230 nan 0.000 0.429 373 M N 3.704 123.279 119.600 -0.042 0.000 2.248 373 M HA 0.067 4.546 4.480 -0.002 0.000 0.345 373 M C 0.734 177.029 176.300 -0.009 0.000 1.243 373 M CA 0.536 55.822 55.300 -0.025 0.000 1.090 373 M CB -0.408 32.177 32.600 -0.025 0.000 1.683 373 M HN 0.607 nan 8.290 nan 0.000 0.450 374 N N 3.309 122.004 118.700 -0.009 0.000 2.746 374 N HA -0.252 4.487 4.740 -0.002 0.000 0.250 374 N C -2.226 173.305 175.510 0.034 0.000 1.055 374 N CA 1.082 54.128 53.050 -0.007 0.000 0.699 374 N CB -1.247 37.237 38.487 -0.004 0.000 0.919 374 N HN 0.723 nan 8.380 nan 0.000 0.548 375 Y N -0.943 119.232 120.300 -0.208 0.000 2.604 375 Y HA 0.531 5.080 4.550 -0.001 0.000 0.331 375 Y C -2.688 172.938 175.900 -0.457 0.000 1.158 375 Y CA -1.461 56.449 58.100 -0.316 0.000 1.056 375 Y CB 1.653 39.929 38.460 -0.307 0.000 1.330 375 Y HN 0.007 nan 8.280 nan 0.000 0.457 376 P HA 0.083 nan 4.420 nan 0.000 0.276 376 P C -0.026 176.668 177.300 -1.010 0.000 1.252 376 P CA 0.090 62.086 63.100 -1.839 0.000 0.802 376 P CB 0.990 31.572 31.700 -1.863 0.000 1.035 377 E N 1.866 121.642 120.200 -0.706 0.000 2.333 377 E HA -0.197 4.152 4.350 -0.002 0.000 0.198 377 E C 1.020 177.517 176.600 -0.172 0.000 1.007 377 E CA 1.534 57.774 56.400 -0.266 0.000 0.845 377 E CB -1.167 28.497 29.700 -0.060 0.000 0.766 377 E HN 0.657 nan 8.360 nan 0.000 0.507 378 Y N 0.289 120.499 120.300 -0.151 0.000 2.461 378 Y HA 0.478 5.028 4.550 -0.000 0.000 0.277 378 Y C 0.262 176.119 175.900 -0.071 0.000 1.182 378 Y CA -0.799 57.252 58.100 -0.081 0.000 1.276 378 Y CB 0.051 38.476 38.460 -0.058 0.000 1.087 378 Y HN -0.252 nan 8.280 nan 0.000 0.519 379 K N 1.404 121.642 120.400 -0.271 0.000 2.316 379 K HA 0.290 4.609 4.320 -0.002 0.000 0.251 379 K C -0.573 175.952 176.600 -0.125 0.000 0.934 379 K CA -0.913 55.279 56.287 -0.158 0.000 0.802 379 K CB 1.624 33.984 32.500 -0.233 0.000 1.171 379 K HN 0.011 nan 8.250 nan 0.000 0.426 380 Q N 1.621 121.385 119.800 -0.060 0.000 2.314 380 Q HA 0.100 4.439 4.340 -0.002 0.000 0.258 380 Q C -0.551 175.418 176.000 -0.052 0.000 0.954 380 Q CA 0.033 55.808 55.803 -0.046 0.000 0.890 380 Q CB 0.556 29.281 28.738 -0.021 0.000 1.210 380 Q HN 0.622 nan 8.270 nan 0.000 0.410 381 N N 0.504 119.175 118.700 -0.048 0.000 2.669 381 N HA -0.184 4.555 4.740 -0.002 0.000 0.266 381 N C -0.985 174.495 175.510 -0.050 0.000 1.024 381 N CA 0.610 53.635 53.050 -0.041 0.000 0.766 381 N CB -0.406 38.065 38.487 -0.026 0.000 0.898 381 N HN 0.400 nan 8.380 nan 0.000 0.548 382 S N -0.141 115.513 115.700 -0.076 0.000 2.566 382 S HA 0.752 5.221 4.470 -0.002 0.000 0.298 382 S C -0.554 173.997 174.600 -0.083 0.000 1.083 382 S CA -0.684 57.460 58.200 -0.093 0.000 0.978 382 S CB 1.609 64.710 63.200 -0.165 0.000 1.073 382 S HN 0.094 nan 8.310 nan 0.000 0.491 383 V N 2.920 122.795 119.914 -0.064 0.000 2.444 383 V HA 0.599 4.718 4.120 -0.002 0.000 0.294 383 V C 0.825 176.894 176.094 -0.043 0.000 1.022 383 V CA -0.607 61.667 62.300 -0.043 0.000 0.850 383 V CB 1.246 33.058 31.823 -0.018 0.000 0.992 383 V HN 0.996 nan 8.190 nan 0.000 0.426 384 G N 5.208 113.972 108.800 -0.060 0.000 2.403 384 G HA2 0.508 4.467 3.960 -0.002 0.000 0.259 384 G HA3 0.508 4.467 3.960 -0.002 0.000 0.259 384 G C -0.338 174.616 174.900 0.090 0.000 1.244 384 G CA -0.444 44.618 45.100 -0.062 0.000 0.849 384 G HN 0.499 nan 8.290 nan 0.000 0.532 385 I N 2.277 122.991 120.570 0.239 0.000 2.312 385 I HA 0.227 4.396 4.170 -0.002 0.000 0.291 385 I C 1.300 177.530 176.117 0.190 0.000 1.031 385 I CA -0.832 60.571 61.300 0.171 0.000 1.293 385 I CB 0.292 38.378 38.000 0.143 0.000 1.403 385 I HN 0.486 nan 8.210 nan 0.000 0.484 386 G N 3.741 112.591 108.800 0.084 0.000 2.414 386 G HA2 0.364 4.323 3.960 -0.002 0.000 0.236 386 G HA3 0.364 4.323 3.960 -0.002 0.000 0.236 386 G C 0.939 175.850 174.900 0.018 0.000 1.293 386 G CA 0.390 45.511 45.100 0.034 0.000 0.869 386 G HN 1.193 nan 8.290 nan 0.000 0.556 387 G N 0.762 109.563 108.800 0.001 0.000 2.234 387 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.235 387 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.235 387 G C 0.582 175.472 174.900 -0.016 0.000 0.997 387 G CA 0.658 45.750 45.100 -0.013 0.000 0.623 387 G HN 0.809 nan 8.290 nan 0.000 0.514 388 K N -0.107 120.291 120.400 -0.002 0.000 2.132 388 K HA 0.781 5.100 4.320 -0.002 0.000 0.241 388 K C -0.104 176.367 176.600 -0.214 0.000 1.000 388 K CA -0.638 55.567 56.287 -0.137 0.000 0.911 388 K CB 1.246 33.616 32.500 -0.217 0.000 1.093 388 K HN 0.160 nan 8.250 nan 0.000 0.460 389 L N 2.132 123.125 121.223 -0.383 0.000 2.341 389 L HA 0.469 4.808 4.340 -0.002 0.000 0.278 389 L C -0.962 175.649 176.870 -0.431 0.000 1.005 389 L CA -0.841 53.850 54.840 -0.247 0.000 0.818 389 L CB 0.672 42.677 42.059 -0.090 0.000 1.259 389 L HN 0.567 nan 8.230 nan 0.000 0.418 390 Y N 0.323 120.699 120.300 0.126 0.000 2.753 390 Y HA 0.418 4.967 4.550 -0.002 0.000 0.324 390 Y C 1.173 177.153 175.900 0.134 0.000 1.147 390 Y CA -0.890 57.306 58.100 0.160 0.000 1.173 390 Y CB 1.013 39.556 38.460 0.138 0.000 1.361 390 Y HN 0.427 nan 8.280 nan 0.000 0.545 391 R N 0.152 120.867 120.500 0.358 0.000 2.080 391 R HA -0.206 4.133 4.340 -0.002 0.000 0.236 391 R C 1.514 177.898 176.300 0.140 0.000 1.137 391 R CA 2.474 58.687 56.100 0.188 0.000 0.943 391 R CB -0.218 30.185 30.300 0.172 0.000 0.846 391 R HN 0.839 nan 8.270 nan 0.000 0.431 392 Q N -0.856 118.991 119.800 0.078 0.000 2.079 392 Q HA -0.066 4.274 4.340 -0.002 0.000 0.200 392 Q C 2.163 178.056 176.000 -0.179 0.000 0.974 392 Q CA 1.287 56.927 55.803 -0.271 0.000 0.840 392 Q CB -0.203 28.143 28.738 -0.653 0.000 0.898 392 Q HN 0.568 nan 8.270 nan 0.000 0.430 393 G N 1.456 110.270 108.800 0.024 0.000 2.491 393 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.218 393 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.218 393 G C 1.433 176.402 174.900 0.114 0.000 1.180 393 G CA 0.819 45.964 45.100 0.074 0.000 0.774 393 G HN 0.163 nan 8.290 nan 0.000 0.562 394 L N 0.093 121.392 121.223 0.127 0.000 2.017 394 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 394 L C 2.883 179.852 176.870 0.166 0.000 1.073 394 L CA 0.766 55.688 54.840 0.135 0.000 0.745 394 L CB -0.321 41.800 42.059 0.102 0.000 0.894 394 L HN 0.199 nan 8.230 nan 0.000 0.432 395 I N -0.339 120.341 120.570 0.183 0.000 2.226 395 I HA -0.311 3.858 4.170 -0.002 0.000 0.245 395 I C 2.683 178.980 176.117 0.300 0.000 1.100 395 I CA 1.291 62.733 61.300 0.237 0.000 1.374 395 I CB -0.311 37.863 38.000 0.291 0.000 1.057 395 I HN 0.255 nan 8.210 nan 0.000 0.413 396 K N 1.243 121.850 120.400 0.346 0.000 2.009 396 K HA -0.210 4.109 4.320 -0.002 0.000 0.210 396 K C 2.258 179.057 176.600 0.332 0.000 1.049 396 K CA 1.685 58.213 56.287 0.401 0.000 0.929 396 K CB -0.089 32.599 32.500 0.313 0.000 0.714 396 K HN 0.157 nan 8.250 nan 0.000 0.440 397 M N 0.898 120.645 119.600 0.245 0.000 2.080 397 M HA -0.228 4.251 4.480 -0.002 0.000 0.260 397 M C 2.054 178.501 176.300 0.246 0.000 1.068 397 M CA 1.589 57.035 55.300 0.243 0.000 1.109 397 M CB -0.647 32.110 32.600 0.261 0.000 1.342 397 M HN 0.259 nan 8.290 nan 0.000 0.405 398 N N 0.466 119.299 118.700 0.222 0.000 2.037 398 N HA -0.211 4.528 4.740 -0.002 0.000 0.196 398 N C 1.554 177.149 175.510 0.142 0.000 1.034 398 N CA 1.858 55.017 53.050 0.182 0.000 0.861 398 N CB -0.332 38.253 38.487 0.164 0.000 1.039 398 N HN 0.508 nan 8.380 nan 0.000 0.427 399 E N -0.295 120.006 120.200 0.167 0.000 2.051 399 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 399 E C 1.805 178.386 176.600 -0.032 0.000 0.991 399 E CA 0.736 57.206 56.400 0.116 0.000 0.799 399 E CB -0.242 29.607 29.700 0.248 0.000 0.748 399 E HN 0.282 nan 8.360 nan 0.000 0.449 400 F N 1.240 121.060 119.950 -0.216 0.000 2.134 400 F HA -0.181 4.345 4.527 -0.002 0.000 0.299 400 F C 2.086 177.725 175.800 -0.269 0.000 1.097 400 F CA 0.912 58.644 58.000 -0.446 0.000 1.264 400 F CB -0.169 38.608 39.000 -0.371 0.000 1.001 400 F HN -0.206 nan 8.300 nan 0.000 0.479 401 V N -0.596 119.230 119.914 -0.147 0.000 2.358 401 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 401 V C 2.307 178.295 176.094 -0.176 0.000 1.047 401 V CA 2.353 64.561 62.300 -0.153 0.000 1.035 401 V CB -1.041 30.838 31.823 0.093 0.000 0.658 401 V HN 0.375 nan 8.190 nan 0.000 0.452 402 T N 0.201 114.688 114.554 -0.112 0.000 2.777 402 T HA -0.062 4.287 4.350 -0.002 0.000 0.266 402 T C 1.895 176.503 174.700 -0.154 0.000 1.040 402 T CA 1.303 63.352 62.100 -0.085 0.000 1.141 402 T CB -0.219 68.639 68.868 -0.015 0.000 0.868 402 T HN 0.266 nan 8.240 nan 0.000 0.444 403 L N 0.348 121.427 121.223 -0.240 0.000 2.017 403 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 403 L C 2.849 179.521 176.870 -0.330 0.000 1.073 403 L CA 1.054 55.726 54.840 -0.280 0.000 0.745 403 L CB -0.587 41.253 42.059 -0.365 0.000 0.894 403 L HN 0.376 nan 8.230 nan 0.000 0.432 404 C N -0.561 118.441 119.300 -0.495 0.000 2.440 404 C HA -0.096 4.363 4.460 -0.002 0.000 0.278 404 C C 3.105 177.935 174.990 -0.267 0.000 1.295 404 C CA 0.515 59.264 59.018 -0.449 0.000 1.738 404 C CB -0.985 26.375 27.740 -0.634 0.000 1.987 404 C HN 0.613 nan 8.230 nan 0.000 0.492 405 A N 0.707 123.396 122.820 -0.217 0.000 1.865 405 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 405 A C 2.312 179.821 177.584 -0.125 0.000 1.191 405 A CA 1.879 53.829 52.037 -0.144 0.000 0.623 405 A CB -0.739 18.198 19.000 -0.105 0.000 0.826 405 A HN 0.623 nan 8.150 nan 0.000 0.444 406 R N -0.382 120.047 120.500 -0.118 0.000 2.096 406 R HA -0.206 4.133 4.340 -0.002 0.000 0.240 406 R C 0.819 177.061 176.300 -0.096 0.000 1.139 406 R CA 2.098 58.142 56.100 -0.093 0.000 0.952 406 R CB -0.449 29.800 30.300 -0.086 0.000 0.854 406 R HN 0.433 nan 8.270 nan 0.000 0.436 407 D N 0.024 120.352 120.400 -0.120 0.000 2.363 407 D HA -0.018 4.621 4.640 -0.002 0.000 0.226 407 D C 0.060 176.300 176.300 -0.100 0.000 1.020 407 D CA 0.325 54.263 54.000 -0.103 0.000 0.892 407 D CB 0.056 40.787 40.800 -0.115 0.000 0.900 407 D HN 0.083 nan 8.370 nan 0.000 0.531 408 R N -0.477 119.949 120.500 -0.124 0.000 3.422 408 R HA -0.156 4.183 4.340 -0.002 0.000 0.267 408 R C -0.730 175.462 176.300 -0.181 0.000 1.074 408 R CA 0.248 56.257 56.100 -0.152 0.000 0.718 408 R CB -2.469 27.752 30.300 -0.132 0.000 1.157 408 R HN 0.270 nan 8.270 nan 0.000 0.440 409 I N 1.110 121.580 120.570 -0.166 0.000 2.330 409 I HA 0.309 4.478 4.170 -0.002 0.000 0.289 409 I C -1.861 174.163 176.117 -0.154 0.000 1.001 409 I CA -2.414 58.806 61.300 -0.134 0.000 1.193 409 I CB 1.604 39.526 38.000 -0.129 0.000 1.345 409 I HN -0.157 nan 8.210 nan 0.000 0.461 410 P HA 0.159 nan 4.420 nan 0.000 0.269 410 P C -0.901 176.417 177.300 0.031 0.000 1.209 410 P CA -0.053 63.021 63.100 -0.044 0.000 0.776 410 P CB 0.559 32.228 31.700 -0.051 0.000 0.876 411 L N 3.258 124.509 121.223 0.047 0.000 2.307 411 L HA 0.502 4.841 4.340 -0.002 0.000 0.284 411 L C 0.108 176.946 176.870 -0.052 0.000 1.023 411 L CA -0.523 54.267 54.840 -0.083 0.000 0.810 411 L CB 0.970 42.919 42.059 -0.183 0.000 1.231 411 L HN 0.217 nan 8.230 nan 0.000 0.423 412 I N 1.651 122.158 120.570 -0.106 0.000 2.389 412 I HA 0.256 4.425 4.170 -0.002 0.000 0.288 412 I C -1.158 174.908 176.117 -0.086 0.000 0.999 412 I CA -0.328 60.952 61.300 -0.034 0.000 1.129 412 I CB 1.270 39.346 38.000 0.126 0.000 1.288 412 I HN 0.472 nan 8.210 nan 0.000 0.444 413 W N 7.155 128.442 121.300 -0.021 0.000 2.391 413 W HA 0.537 5.196 4.660 -0.002 0.000 0.311 413 W C -0.679 175.839 176.519 -0.001 0.000 1.087 413 W CA -0.478 56.867 57.345 -0.000 0.000 1.209 413 W CB 0.758 30.204 29.460 -0.024 0.000 1.273 413 W HN 0.175 nan 8.180 nan 0.000 0.482 414 L N 4.268 125.613 121.223 0.203 0.000 2.272 414 L HA 0.351 4.690 4.340 -0.002 0.000 0.284 414 L C 0.171 177.114 176.870 0.122 0.000 1.045 414 L CA -0.685 54.232 54.840 0.128 0.000 0.842 414 L CB 0.381 42.493 42.059 0.088 0.000 1.224 414 L HN 0.371 nan 8.230 nan 0.000 0.430 415 Q N 2.848 122.708 119.800 0.099 0.000 2.274 415 Q HA 0.263 4.602 4.340 -0.002 0.000 0.256 415 Q C -0.855 175.150 176.000 0.009 0.000 0.927 415 Q CA -0.217 55.621 55.803 0.057 0.000 0.939 415 Q CB 2.037 30.797 28.738 0.036 0.000 1.201 415 Q HN 0.354 nan 8.270 nan 0.000 0.426 416 D N 2.099 122.504 120.400 0.009 0.000 2.472 416 D HA 0.174 4.813 4.640 -0.002 0.000 0.248 416 D C -1.603 174.682 176.300 -0.024 0.000 1.271 416 D CA 0.016 54.017 54.000 0.001 0.000 0.888 416 D CB 1.087 41.950 40.800 0.106 0.000 1.337 416 D HN 0.394 nan 8.370 nan 0.000 0.526 417 T N 0.141 114.653 114.554 -0.071 0.000 2.900 417 T HA 0.545 4.894 4.350 -0.002 0.000 0.295 417 T C 0.632 175.285 174.700 -0.078 0.000 1.044 417 T CA -0.352 61.709 62.100 -0.065 0.000 0.995 417 T CB 1.367 70.197 68.868 -0.062 0.000 1.072 417 T HN 0.171 nan 8.240 nan 0.000 0.473 418 T N -0.096 114.430 114.554 -0.047 0.000 3.145 418 T HA 0.618 4.967 4.350 -0.002 0.000 0.281 418 T C 0.858 175.534 174.700 -0.041 0.000 1.003 418 T CA 0.304 62.392 62.100 -0.020 0.000 0.901 418 T CB -0.222 68.657 68.868 0.018 0.000 1.112 418 T HN 1.427 nan 8.240 nan 0.000 0.535 419 G N 1.221 109.976 108.800 -0.076 0.000 2.497 419 G HA2 0.102 4.061 3.960 -0.002 0.000 0.686 419 G HA3 0.102 4.061 3.960 -0.002 0.000 0.686 419 G C -0.919 173.902 174.900 -0.132 0.000 1.288 419 G CA -0.929 44.115 45.100 -0.094 0.000 0.899 419 G HN 0.464 nan 8.290 nan 0.000 0.608 420 I N 0.614 121.107 120.570 -0.128 0.000 2.638 420 I HA 0.188 4.357 4.170 -0.002 0.000 0.286 420 I C 0.816 176.827 176.117 -0.176 0.000 1.088 420 I CA -0.180 61.022 61.300 -0.164 0.000 1.397 420 I CB 0.834 38.774 38.000 -0.100 0.000 1.414 420 I HN 0.606 nan 8.210 nan 0.000 0.566 421 D N 4.309 124.549 120.400 -0.267 0.000 2.488 421 D HA 0.182 4.821 4.640 -0.002 0.000 0.238 421 D C -0.446 175.839 176.300 -0.024 0.000 1.138 421 D CA 0.009 53.925 54.000 -0.140 0.000 0.873 421 D CB 0.827 41.597 40.800 -0.051 0.000 1.183 421 D HN 0.262 nan 8.370 nan 0.000 0.458 422 V N 0.513 120.433 119.914 0.012 0.000 3.093 422 V HA 1.020 5.139 4.120 -0.002 0.000 0.320 422 V C 0.464 176.583 176.094 0.041 0.000 1.093 422 V CA -0.012 62.296 62.300 0.014 0.000 1.016 422 V CB 0.945 32.771 31.823 0.005 0.000 1.096 422 V HN 0.958 nan 8.190 nan 0.000 0.452 423 G N 1.079 109.893 108.800 0.025 0.000 2.629 423 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.686 423 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.686 423 G C -0.317 174.594 174.900 0.019 0.000 1.232 423 G CA 0.069 45.188 45.100 0.031 0.000 0.803 423 G HN 0.896 nan 8.290 nan 0.000 0.638 424 D N 0.128 120.537 120.400 0.014 0.000 2.218 424 D HA -0.044 4.595 4.640 -0.002 0.000 0.204 424 D C 2.246 178.543 176.300 -0.005 0.000 0.976 424 D CA 1.573 55.573 54.000 -0.000 0.000 0.853 424 D CB 0.114 40.916 40.800 0.003 0.000 0.939 424 D HN 0.698 nan 8.370 nan 0.000 0.481 425 E N 0.353 120.574 120.200 0.034 0.000 2.051 425 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 425 E C 2.092 178.644 176.600 -0.080 0.000 0.991 425 E CA 1.097 57.535 56.400 0.063 0.000 0.799 425 E CB -0.027 29.786 29.700 0.190 0.000 0.748 425 E HN 0.201 nan 8.360 nan 0.000 0.449 426 A N 1.398 124.191 122.820 -0.045 0.000 1.902 426 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 426 A C 1.972 179.409 177.584 -0.246 0.000 1.181 426 A CA 1.202 53.100 52.037 -0.231 0.000 0.623 426 A CB -0.277 18.733 19.000 0.016 0.000 0.818 426 A HN 0.075 nan 8.150 nan 0.000 0.443 427 E N 0.390 120.515 120.200 -0.124 0.000 2.077 427 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 427 E C 1.867 178.397 176.600 -0.116 0.000 0.989 427 E CA 1.279 57.620 56.400 -0.097 0.000 0.800 427 E CB -0.348 29.321 29.700 -0.053 0.000 0.746 427 E HN 0.645 nan 8.360 nan 0.000 0.452 428 K N 0.448 120.776 120.400 -0.120 0.000 2.280 428 K HA -0.014 4.305 4.320 -0.002 0.000 0.202 428 K C 1.783 178.286 176.600 -0.161 0.000 1.047 428 K CA 0.886 57.108 56.287 -0.108 0.000 0.942 428 K CB 0.003 32.462 32.500 -0.069 0.000 0.739 428 K HN 0.003 nan 8.250 nan 0.000 0.457 429 A N 0.912 123.543 122.820 -0.314 0.000 2.259 429 A HA -0.042 4.277 4.320 -0.002 0.000 0.208 429 A C 0.035 177.483 177.584 -0.227 0.000 1.201 429 A CA 0.448 52.248 52.037 -0.394 0.000 0.824 429 A CB -0.248 18.129 19.000 -1.037 0.000 0.838 429 A HN 0.403 nan 8.150 nan 0.000 0.485 430 E N -2.882 117.224 120.200 -0.157 0.000 3.547 430 E HA -0.229 4.120 4.350 -0.002 0.000 0.309 430 E C 0.553 177.109 176.600 -0.073 0.000 0.855 430 E CA 0.520 56.868 56.400 -0.086 0.000 1.122 430 E CB -1.862 27.809 29.700 -0.048 0.000 1.569 430 E HN 0.462 nan 8.360 nan 0.000 0.429 431 L N 0.218 121.378 121.223 -0.106 0.000 2.042 431 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 431 L C 2.258 179.106 176.870 -0.037 0.000 1.076 431 L CA 2.061 56.859 54.840 -0.069 0.000 0.749 431 L CB -0.515 41.491 42.059 -0.088 0.000 0.893 431 L HN 0.340 nan 8.230 nan 0.000 0.432 432 L N -0.557 120.643 121.223 -0.037 0.000 2.017 432 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 432 L C 2.364 179.229 176.870 -0.008 0.000 1.073 432 L CA 2.128 56.956 54.840 -0.019 0.000 0.745 432 L CB -1.352 40.696 42.059 -0.019 0.000 0.894 432 L HN 0.251 nan 8.230 nan 0.000 0.432 433 G N -0.731 108.060 108.800 -0.014 0.000 2.422 433 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 433 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 433 G C 1.589 176.492 174.900 0.005 0.000 1.146 433 G CA 1.038 46.132 45.100 -0.010 0.000 0.769 433 G HN 0.432 nan 8.290 nan 0.000 0.547 434 L N 0.531 121.759 121.223 0.009 0.000 2.179 434 L HA 0.104 4.443 4.340 -0.002 0.000 0.208 434 L C 3.120 180.019 176.870 0.048 0.000 1.096 434 L CA 0.764 55.625 54.840 0.034 0.000 0.779 434 L CB -0.503 41.580 42.059 0.040 0.000 0.922 434 L HN 0.311 nan 8.230 nan 0.000 0.443 435 G N -0.606 108.213 108.800 0.032 0.000 2.404 435 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.215 435 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.215 435 G C 1.510 176.436 174.900 0.043 0.000 1.174 435 G CA 0.571 45.691 45.100 0.034 0.000 0.780 435 G HN 0.246 nan 8.290 nan 0.000 0.537 436 Q N 0.966 120.790 119.800 0.039 0.000 2.124 436 Q HA -0.020 4.319 4.340 -0.002 0.000 0.202 436 Q C 2.664 178.713 176.000 0.081 0.000 0.977 436 Q CA 1.769 57.602 55.803 0.051 0.000 0.850 436 Q CB -0.509 28.251 28.738 0.036 0.000 0.901 436 Q HN 0.363 nan 8.270 nan 0.000 0.429 437 S N 0.020 115.761 115.700 0.068 0.000 2.400 437 S HA -0.132 4.337 4.470 -0.002 0.000 0.232 437 S C 1.549 176.237 174.600 0.148 0.000 1.025 437 S CA 1.114 59.368 58.200 0.089 0.000 0.993 437 S CB -0.364 62.868 63.200 0.053 0.000 0.808 437 S HN 0.418 nan 8.310 nan 0.000 0.478 438 L N 1.816 123.111 121.223 0.120 0.000 2.072 438 L HA 0.105 4.444 4.340 -0.002 0.000 0.205 438 L C 1.857 178.788 176.870 0.102 0.000 1.079 438 L CA 1.408 56.329 54.840 0.134 0.000 0.752 438 L CB -0.648 41.489 42.059 0.131 0.000 0.906 438 L HN 0.266 nan 8.230 nan 0.000 0.436 439 I N -1.481 119.128 120.570 0.065 0.000 2.151 439 I HA -0.398 3.771 4.170 -0.002 0.000 0.243 439 I C 2.393 178.540 176.117 0.050 0.000 1.080 439 I CA 1.932 63.245 61.300 0.023 0.000 1.339 439 I CB -0.502 37.506 38.000 0.013 0.000 1.039 439 I HN 0.328 nan 8.210 nan 0.000 0.409 440 Y N 1.552 121.849 120.300 -0.006 0.000 2.128 440 Y HA -0.339 4.210 4.550 -0.001 0.000 0.284 440 Y C 2.874 178.778 175.900 0.006 0.000 1.154 440 Y CA 2.192 60.290 58.100 -0.004 0.000 1.149 440 Y CB -0.245 38.217 38.460 0.002 0.000 0.976 440 Y HN 0.085 nan 8.280 nan 0.000 0.505 441 S N 0.470 116.288 115.700 0.196 0.000 2.359 441 S HA -0.235 4.234 4.470 -0.002 0.000 0.224 441 S C 2.003 176.624 174.600 0.036 0.000 1.035 441 S CA 1.814 60.088 58.200 0.124 0.000 1.018 441 S CB -0.592 62.702 63.200 0.157 0.000 0.876 441 S HN 0.479 nan 8.310 nan 0.000 0.448 442 I N 1.160 121.758 120.570 0.047 0.000 2.179 442 I HA -0.190 3.979 4.170 -0.002 0.000 0.242 442 I C 2.715 178.801 176.117 -0.053 0.000 1.088 442 I CA 1.394 62.715 61.300 0.033 0.000 1.357 442 I CB -0.353 37.645 38.000 -0.003 0.000 1.051 442 I HN 0.226 nan 8.210 nan 0.000 0.409 443 E N 1.350 121.478 120.200 -0.119 0.000 2.110 443 E HA -0.268 4.081 4.350 -0.002 0.000 0.193 443 E C 1.814 178.291 176.600 -0.206 0.000 0.988 443 E CA 1.533 57.828 56.400 -0.174 0.000 0.804 443 E CB -0.259 29.306 29.700 -0.225 0.000 0.745 443 E HN 0.323 nan 8.360 nan 0.000 0.458 444 N N -0.534 118.009 118.700 -0.263 0.000 2.289 444 N HA -0.141 4.599 4.740 -0.002 0.000 0.184 444 N C 1.503 176.947 175.510 -0.110 0.000 1.016 444 N CA 1.380 54.305 53.050 -0.209 0.000 0.872 444 N CB -0.214 38.159 38.487 -0.190 0.000 0.973 444 N HN 0.236 nan 8.380 nan 0.000 0.433 445 S N -0.242 115.410 115.700 -0.080 0.000 2.383 445 S HA -0.099 4.370 4.470 -0.002 0.000 0.227 445 S C 1.135 175.694 174.600 -0.068 0.000 1.026 445 S CA 1.210 59.373 58.200 -0.061 0.000 0.981 445 S CB -0.264 62.919 63.200 -0.028 0.000 0.818 445 S HN 0.399 nan 8.310 nan 0.000 0.472 446 K N -0.548 119.811 120.400 -0.068 0.000 3.495 446 K HA -0.158 4.161 4.320 -0.002 0.000 0.315 446 K C -0.441 176.122 176.600 -0.062 0.000 1.301 446 K CA 1.216 57.464 56.287 -0.066 0.000 0.985 446 K CB -1.846 30.613 32.500 -0.068 0.000 1.244 446 K HN 0.479 nan 8.250 nan 0.000 0.433 447 L N 1.566 122.752 121.223 -0.061 0.000 2.399 447 L HA 0.376 4.715 4.340 -0.002 0.000 0.265 447 L C -1.846 175.010 176.870 -0.023 0.000 1.089 447 L CA -2.242 52.555 54.840 -0.071 0.000 0.802 447 L CB 0.262 42.258 42.059 -0.103 0.000 1.180 447 L HN -0.157 nan 8.230 nan 0.000 0.454 448 P HA 0.058 nan 4.420 nan 0.000 0.271 448 P C -0.897 176.547 177.300 0.240 0.000 1.216 448 P CA -0.155 62.991 63.100 0.076 0.000 0.776 448 P CB 1.500 33.216 31.700 0.027 0.000 0.881 449 S N 1.981 117.794 115.700 0.190 0.000 2.541 449 S HA 0.579 5.048 4.470 -0.002 0.000 0.280 449 S C -1.367 173.002 174.600 -0.385 0.000 1.112 449 S CA -0.699 57.547 58.200 0.077 0.000 0.925 449 S CB 0.725 64.021 63.200 0.160 0.000 1.067 449 S HN 0.325 nan 8.310 nan 0.000 0.479 450 L N 3.451 124.227 121.223 -0.746 0.000 2.317 450 L HA 0.706 5.045 4.340 -0.002 0.000 0.281 450 L C -0.457 176.254 176.870 -0.266 0.000 1.024 450 L CA -0.014 54.298 54.840 -0.880 0.000 0.810 450 L CB 1.559 42.782 42.059 -1.394 0.000 1.240 450 L HN 0.727 nan 8.230 nan 0.000 0.427 451 E N 5.542 125.626 120.200 -0.193 0.000 2.176 451 E HA 0.392 4.741 4.350 -0.002 0.000 0.267 451 E C -1.599 175.005 176.600 0.007 0.000 0.893 451 E CA -0.479 55.913 56.400 -0.013 0.000 0.761 451 E CB 1.320 30.993 29.700 -0.045 0.000 1.133 451 E HN 0.666 nan 8.360 nan 0.000 0.409 452 I N 3.203 123.801 120.570 0.048 0.000 2.382 452 I HA 0.182 4.351 4.170 -0.002 0.000 0.286 452 I C -0.060 176.083 176.117 0.043 0.000 1.002 452 I CA -0.624 60.694 61.300 0.030 0.000 1.135 452 I CB 1.985 39.987 38.000 0.005 0.000 1.288 452 I HN 0.250 nan 8.210 nan 0.000 0.448 453 T N 6.657 121.236 114.554 0.040 0.000 2.739 453 T HA 0.262 4.611 4.350 -0.002 0.000 0.298 453 T C 1.526 176.208 174.700 -0.030 0.000 0.929 453 T CA -0.345 61.749 62.100 -0.009 0.000 1.014 453 T CB 0.817 69.664 68.868 -0.035 0.000 0.914 453 T HN 0.323 nan 8.240 nan 0.000 0.509 454 I N 2.326 122.878 120.570 -0.030 0.000 2.233 454 I HA 0.014 4.183 4.170 -0.002 0.000 0.243 454 I C 2.002 178.078 176.117 -0.068 0.000 1.093 454 I CA 1.498 62.770 61.300 -0.046 0.000 1.380 454 I CB -0.391 37.610 38.000 0.002 0.000 1.067 454 I HN 0.586 nan 8.210 nan 0.000 0.413 455 R N -0.302 120.166 120.500 -0.053 0.000 4.494 455 R HA 0.249 4.588 4.340 -0.002 0.000 0.124 455 R C 0.122 176.334 176.300 -0.147 0.000 1.588 455 R CA -0.487 55.575 56.100 -0.064 0.000 1.083 455 R CB 0.428 30.726 30.300 -0.004 0.000 1.313 455 R HN 0.033 nan 8.270 nan 0.000 0.426 456 K N 1.863 122.175 120.400 -0.147 0.000 2.276 456 K HA 0.418 4.737 4.320 -0.002 0.000 0.285 456 K C -0.966 175.373 176.600 -0.435 0.000 1.062 456 K CA -0.147 55.966 56.287 -0.291 0.000 0.918 456 K CB 1.745 34.149 32.500 -0.160 0.000 1.055 456 K HN 0.266 nan 8.250 nan 0.000 0.477 457 A N 2.644 124.995 122.820 -0.782 0.000 2.394 457 A HA 0.394 4.713 4.320 -0.002 0.000 0.333 457 A C -0.315 176.768 177.584 -0.834 0.000 1.397 457 A CA -0.484 50.983 52.037 -0.948 0.000 0.884 457 A CB 0.194 18.058 19.000 -1.893 0.000 1.147 457 A HN 0.694 nan 8.150 nan 0.000 0.505 458 S N 1.406 116.815 115.700 -0.484 0.000 2.607 458 S HA 0.922 5.391 4.470 -0.002 0.000 0.273 458 S C 0.123 174.600 174.600 -0.205 0.000 1.148 458 S CA 0.114 58.112 58.200 -0.338 0.000 0.833 458 S CB 0.999 64.048 63.200 -0.251 0.000 1.130 458 S HN 2.600 nan 8.310 nan 0.000 0.470 459 A N 0.722 123.449 122.820 -0.155 0.000 6.641 459 A HA 0.192 4.511 4.320 -0.002 0.000 0.244 459 A C 1.375 178.728 177.584 -0.385 0.000 2.164 459 A CA 0.605 52.534 52.037 -0.179 0.000 0.704 459 A CB -1.894 17.041 19.000 -0.110 0.000 0.982 459 A HN 2.531 nan 8.150 nan 0.000 0.376 460 A N -1.461 121.151 122.820 -0.347 0.000 2.125 460 A HA 0.293 4.612 4.320 -0.002 0.000 0.219 460 A C 2.570 179.968 177.584 -0.309 0.000 1.156 460 A CA 2.344 54.115 52.037 -0.444 0.000 0.671 460 A CB -1.183 17.761 19.000 -0.094 0.000 0.794 460 A HN 2.540 nan 8.150 nan 0.000 0.459 461 A N -0.453 122.241 122.820 -0.209 0.000 1.940 461 A HA -0.235 4.084 4.320 -0.002 0.000 0.219 461 A C 1.965 179.468 177.584 -0.136 0.000 1.176 461 A CA 2.153 54.110 52.037 -0.134 0.000 0.631 461 A CB -0.877 18.061 19.000 -0.104 0.000 0.814 461 A HN 0.769 nan 8.150 nan 0.000 0.446 462 H N -1.333 117.559 119.070 -0.296 0.000 2.390 462 H HA -0.207 4.348 4.556 -0.001 0.000 0.298 462 H C 1.623 176.877 175.328 -0.123 0.000 1.106 462 H CA 2.340 58.237 56.048 -0.252 0.000 1.297 462 H CB -0.323 29.256 29.762 -0.304 0.000 1.375 462 H HN 0.556 nan 8.280 nan 0.000 0.509 463 Y N -0.370 119.766 120.300 -0.274 0.000 2.184 463 Y HA -0.088 4.461 4.550 -0.002 0.000 0.290 463 Y C 2.999 178.695 175.900 -0.340 0.000 1.129 463 Y CA 1.223 59.121 58.100 -0.337 0.000 1.144 463 Y CB -1.200 37.153 38.460 -0.179 0.000 0.995 463 Y HN 0.304 nan 8.280 nan 0.000 0.513 464 V N -1.299 118.559 119.914 -0.093 0.000 2.871 464 V HA -0.035 4.084 4.120 -0.002 0.000 0.256 464 V C 1.142 177.028 176.094 -0.348 0.000 1.082 464 V CA 0.909 63.119 62.300 -0.151 0.000 1.105 464 V CB -0.896 30.900 31.823 -0.045 0.000 0.713 464 V HN 0.273 nan 8.190 nan 0.000 0.473 465 L N 2.747 123.740 121.223 -0.382 0.000 2.672 465 L HA 0.476 4.815 4.340 -0.002 0.000 0.238 465 L C 1.506 177.568 176.870 -1.347 0.000 1.392 465 L CA 0.385 54.904 54.840 -0.536 0.000 1.238 465 L CB -0.864 41.161 42.059 -0.056 0.000 1.548 465 L HN 0.595 nan 8.230 nan 0.000 0.423 466 G N 0.628 108.184 108.800 -2.073 0.000 2.323 466 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.292 466 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.292 466 G C 0.668 175.011 174.900 -0.929 0.000 1.040 466 G CA 0.097 44.015 45.100 -1.969 0.000 0.942 466 G HN 0.654 nan 8.290 nan 0.000 0.506 467 G N -0.180 108.227 108.800 -0.654 0.000 2.664 467 G HA2 0.502 4.461 3.960 -0.002 0.000 0.242 467 G HA3 0.502 4.461 3.960 -0.002 0.000 0.242 467 G C -0.306 174.387 174.900 -0.346 0.000 1.225 467 G CA -0.225 44.566 45.100 -0.515 0.000 0.849 467 G HN 0.194 nan 8.290 nan 0.000 0.581 468 P HA -0.024 nan 4.420 nan 0.000 0.242 468 P C 0.798 178.014 177.300 -0.140 0.000 1.197 468 P CA 0.654 63.675 63.100 -0.130 0.000 0.765 468 P CB 0.380 32.066 31.700 -0.023 0.000 0.936 469 Q N -0.020 119.665 119.800 -0.191 0.000 2.435 469 Q HA 0.119 4.458 4.340 -0.002 0.000 0.207 469 Q C 1.564 177.448 176.000 -0.194 0.000 0.956 469 Q CA 0.637 56.313 55.803 -0.211 0.000 0.917 469 Q CB -0.785 27.754 28.738 -0.331 0.000 0.997 469 Q HN 0.193 nan 8.270 nan 0.000 0.497 470 G N 0.654 109.339 108.800 -0.191 0.000 3.064 470 G HA2 0.033 3.992 3.960 -0.002 0.000 0.286 470 G HA3 0.033 3.992 3.960 -0.002 0.000 0.286 470 G C 0.099 174.920 174.900 -0.131 0.000 0.834 470 G CA -0.507 44.495 45.100 -0.164 0.000 1.856 470 G HN 0.103 nan 8.290 nan 0.000 0.559 471 N N 1.438 120.067 118.700 -0.118 0.000 2.443 471 N HA -0.094 4.645 4.740 -0.002 0.000 0.184 471 N C 1.519 176.980 175.510 -0.082 0.000 1.037 471 N CA 0.497 53.488 53.050 -0.097 0.000 0.896 471 N CB 0.207 38.637 38.487 -0.095 0.000 0.959 471 N HN 0.347 nan 8.380 nan 0.000 0.442 472 N N -0.753 117.897 118.700 -0.084 0.000 2.373 472 N HA 0.027 4.767 4.740 -0.002 0.000 0.181 472 N C 1.247 176.721 175.510 -0.059 0.000 1.082 472 N CA 0.772 53.781 53.050 -0.069 0.000 0.885 472 N CB 0.410 38.852 38.487 -0.074 0.000 0.977 472 N HN 0.435 nan 8.380 nan 0.000 0.462 473 T N -3.631 110.883 114.554 -0.066 0.000 3.075 473 T HA 0.079 4.428 4.350 -0.002 0.000 0.251 473 T C 0.615 175.286 174.700 -0.048 0.000 0.979 473 T CA -0.313 61.760 62.100 -0.045 0.000 1.033 473 T CB 0.196 69.041 68.868 -0.038 0.000 1.104 473 T HN -0.056 nan 8.240 nan 0.000 0.473 474 N N 2.754 121.400 118.700 -0.090 0.000 2.420 474 N HA 0.117 4.856 4.740 -0.002 0.000 0.262 474 N C 1.567 177.012 175.510 -0.108 0.000 1.144 474 N CA 0.173 53.149 53.050 -0.124 0.000 0.952 474 N CB 1.866 40.261 38.487 -0.153 0.000 1.081 474 N HN 0.296 nan 8.380 nan 0.000 0.480 475 V N 2.876 122.693 119.914 -0.162 0.000 2.379 475 V HA 0.128 4.247 4.120 -0.002 0.000 0.245 475 V C 0.431 176.539 176.094 0.023 0.000 1.044 475 V CA 1.152 63.395 62.300 -0.096 0.000 1.036 475 V CB -1.102 30.650 31.823 -0.119 0.000 0.664 475 V HN 0.587 nan 8.190 nan 0.000 0.453 476 F N -1.503 118.439 119.950 -0.012 0.000 2.978 476 F HA 0.766 5.292 4.527 -0.001 0.000 0.324 476 F C -0.864 174.909 175.800 -0.046 0.000 1.157 476 F CA -0.683 57.300 58.000 -0.029 0.000 0.879 476 F CB 0.702 39.708 39.000 0.010 0.000 1.364 476 F HN 0.074 nan 8.300 nan 0.000 0.465 477 S N 0.801 116.654 115.700 0.254 0.000 2.541 477 S HA 0.900 5.369 4.470 -0.002 0.000 0.280 477 S C -1.061 173.639 174.600 0.167 0.000 1.112 477 S CA -0.567 57.718 58.200 0.142 0.000 0.925 477 S CB 1.772 65.037 63.200 0.108 0.000 1.067 477 S HN 1.239 nan 8.310 nan 0.000 0.479 478 I N -0.915 119.715 120.570 0.101 0.000 2.892 478 I HA 1.012 5.181 4.170 -0.002 0.000 0.306 478 I C 0.007 176.120 176.117 -0.006 0.000 1.078 478 I CA -1.158 60.139 61.300 -0.005 0.000 1.032 478 I CB 2.004 39.919 38.000 -0.141 0.000 1.229 478 I HN 0.860 nan 8.210 nan 0.000 0.435 479 G N 1.063 109.836 108.800 -0.044 0.000 2.612 479 G HA2 0.607 4.566 3.960 -0.002 0.000 0.298 479 G HA3 0.607 4.566 3.960 -0.002 0.000 0.298 479 G C -0.633 174.227 174.900 -0.067 0.000 1.336 479 G CA -0.453 44.643 45.100 -0.006 0.000 0.953 479 G HN 0.898 nan 8.290 nan 0.000 0.482 480 T N -1.620 112.895 114.554 -0.064 0.000 2.788 480 T HA 0.467 4.816 4.350 -0.002 0.000 0.280 480 T C 1.770 176.442 174.700 -0.046 0.000 0.984 480 T CA 0.471 62.520 62.100 -0.084 0.000 0.972 480 T CB 1.347 70.148 68.868 -0.111 0.000 1.039 480 T HN 0.908 nan 8.240 nan 0.000 0.530 481 G N -0.540 108.238 108.800 -0.036 0.000 2.509 481 G HA2 0.155 4.114 3.960 -0.002 0.000 0.218 481 G HA3 0.155 4.114 3.960 -0.002 0.000 0.218 481 G C 1.352 176.255 174.900 0.004 0.000 1.124 481 G CA 0.356 45.456 45.100 -0.001 0.000 0.776 481 G HN 1.096 nan 8.290 nan 0.000 0.547 482 A N -0.317 122.490 122.820 -0.022 0.000 2.278 482 A HA 0.360 4.679 4.320 -0.002 0.000 0.212 482 A C 1.387 178.961 177.584 -0.016 0.000 1.213 482 A CA 0.474 52.496 52.037 -0.024 0.000 0.840 482 A CB -0.959 17.999 19.000 -0.071 0.000 0.866 482 A HN 0.641 nan 8.150 nan 0.000 0.489 483 C N 0.237 119.535 119.300 -0.002 0.000 2.362 483 C HA 0.804 5.263 4.460 -0.002 0.000 0.363 483 C C -0.333 174.681 174.990 0.040 0.000 1.220 483 C CA -0.583 58.434 59.018 -0.003 0.000 2.379 483 C CB 0.719 28.482 27.740 0.038 0.000 2.351 483 C HN 0.665 nan 8.230 nan 0.000 0.582 484 E N 0.730 120.915 120.200 -0.026 0.000 2.378 484 E HA 0.456 4.806 4.350 -0.002 0.000 0.283 484 E C -2.321 174.119 176.600 -0.268 0.000 0.979 484 E CA -0.602 55.814 56.400 0.026 0.000 0.795 484 E CB 0.895 30.670 29.700 0.126 0.000 1.221 484 E HN 0.689 nan 8.360 nan 0.000 0.428 485 Y N 1.172 121.303 120.300 -0.282 0.000 2.350 485 Y HA 0.543 5.092 4.550 -0.002 0.000 0.338 485 Y C -0.921 174.808 175.900 -0.286 0.000 0.961 485 Y CA -0.490 57.366 58.100 -0.406 0.000 1.100 485 Y CB 1.580 39.894 38.460 -0.244 0.000 1.179 485 Y HN 0.568 nan 8.280 nan 0.000 0.454 486 Y N -0.969 119.319 120.300 -0.020 0.000 2.641 486 Y HA 0.415 4.964 4.550 -0.002 0.000 0.333 486 Y C 0.027 175.900 175.900 -0.045 0.000 1.174 486 Y CA -1.382 56.687 58.100 -0.051 0.000 1.057 486 Y CB 0.317 38.768 38.460 -0.015 0.000 1.322 486 Y HN 0.279 nan 8.280 nan 0.000 0.457 487 V N 2.156 122.176 119.914 0.176 0.000 2.287 487 V HA -0.156 3.963 4.120 -0.002 0.000 0.248 487 V C 0.444 176.670 176.094 0.219 0.000 1.053 487 V CA 2.756 65.142 62.300 0.143 0.000 1.027 487 V CB -0.327 31.578 31.823 0.135 0.000 0.646 487 V HN 0.821 nan 8.190 nan 0.000 0.447 488 M N -2.899 116.930 119.600 0.382 0.000 2.833 488 M HA 0.562 5.041 4.480 -0.002 0.000 0.270 488 M C -3.186 173.204 176.300 0.150 0.000 1.209 488 M CA -1.785 53.696 55.300 0.302 0.000 0.826 488 M CB 1.451 34.136 32.600 0.142 0.000 1.657 488 M HN -0.292 nan 8.290 nan 0.000 0.492 489 P HA 0.145 nan 4.420 nan 0.000 0.268 489 P C 0.811 177.957 177.300 -0.257 0.000 1.205 489 P CA 0.415 63.282 63.100 -0.389 0.000 0.771 489 P CB 0.576 32.136 31.700 -0.234 0.000 0.858 490 G N 2.267 110.886 108.800 -0.302 0.000 2.505 490 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.220 490 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.220 490 G C 1.397 176.056 174.900 -0.402 0.000 1.145 490 G CA 0.823 45.597 45.100 -0.543 0.000 0.761 490 G HN 0.581 nan 8.290 nan 0.000 0.571 491 E N -0.368 119.692 120.200 -0.233 0.000 2.051 491 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 491 E C 2.712 179.232 176.600 -0.133 0.000 0.991 491 E CA 1.522 57.829 56.400 -0.154 0.000 0.799 491 E CB -0.089 29.549 29.700 -0.104 0.000 0.748 491 E HN 0.407 nan 8.360 nan 0.000 0.449 492 T N 0.494 114.974 114.554 -0.124 0.000 2.746 492 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 492 T C 1.875 176.514 174.700 -0.102 0.000 1.039 492 T CA 1.244 63.294 62.100 -0.084 0.000 1.142 492 T CB -0.309 68.529 68.868 -0.051 0.000 0.866 492 T HN 0.301 nan 8.240 nan 0.000 0.444 493 A N 1.404 124.119 122.820 -0.175 0.000 1.930 493 A HA 0.241 4.560 4.320 -0.002 0.000 0.217 493 A C 2.657 180.124 177.584 -0.195 0.000 1.175 493 A CA 1.663 53.580 52.037 -0.201 0.000 0.627 493 A CB -1.064 17.705 19.000 -0.385 0.000 0.815 493 A HN 0.505 nan 8.150 nan 0.000 0.443 494 A N 0.590 123.292 122.820 -0.196 0.000 1.877 494 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 494 A C 1.946 179.545 177.584 0.024 0.000 1.186 494 A CA 1.915 53.928 52.037 -0.039 0.000 0.620 494 A CB -0.681 18.289 19.000 -0.049 0.000 0.822 494 A HN 0.538 nan 8.150 nan 0.000 0.443 495 N N 0.606 119.293 118.700 -0.022 0.000 2.043 495 N HA -0.143 4.596 4.740 -0.002 0.000 0.193 495 N C 1.920 177.416 175.510 -0.024 0.000 1.037 495 N CA 1.881 54.926 53.050 -0.008 0.000 0.851 495 N CB -0.823 37.652 38.487 -0.020 0.000 1.027 495 N HN 0.459 nan 8.380 nan 0.000 0.422 496 A N 0.700 123.490 122.820 -0.051 0.000 1.948 496 A HA -0.172 4.147 4.320 -0.002 0.000 0.220 496 A C 2.271 179.792 177.584 -0.105 0.000 1.177 496 A CA 1.957 53.959 52.037 -0.060 0.000 0.636 496 A CB -0.516 18.454 19.000 -0.050 0.000 0.815 496 A HN 0.301 nan 8.150 nan 0.000 0.449 497 M N -2.267 117.224 119.600 -0.181 0.000 2.193 497 M HA 0.045 4.524 4.480 -0.002 0.000 0.265 497 M C 1.224 177.240 176.300 -0.473 0.000 1.071 497 M CA 1.662 56.722 55.300 -0.400 0.000 1.140 497 M CB -0.240 31.982 32.600 -0.630 0.000 1.369 497 M HN 0.400 nan 8.290 nan 0.000 0.423 498 Y N -1.038 119.244 120.300 -0.030 0.000 2.500 498 Y HA 0.242 4.791 4.550 -0.001 0.000 0.246 498 Y C 2.331 178.217 175.900 -0.023 0.000 1.146 498 Y CA 0.211 58.296 58.100 -0.025 0.000 1.230 498 Y CB -0.143 38.298 38.460 -0.032 0.000 1.214 498 Y HN 0.379 nan 8.280 nan 0.000 0.526 499 S N 0.870 116.621 115.700 0.085 0.000 2.353 499 S HA -0.259 4.210 4.470 -0.002 0.000 0.222 499 S C 1.912 176.536 174.600 0.041 0.000 1.035 499 S CA 1.389 59.620 58.200 0.050 0.000 1.025 499 S CB -0.322 62.889 63.200 0.020 0.000 0.902 499 S HN 0.414 nan 8.310 nan 0.000 0.440 500 R N 1.488 122.004 120.500 0.027 0.000 2.115 500 R HA 0.055 4.394 4.340 -0.002 0.000 0.230 500 R C 2.800 179.120 176.300 0.034 0.000 1.111 500 R CA 1.537 57.649 56.100 0.021 0.000 0.976 500 R CB -0.556 29.748 30.300 0.007 0.000 0.870 500 R HN 0.667 nan 8.270 nan 0.000 0.445 501 K N 0.486 120.922 120.400 0.060 0.000 2.365 501 K HA -0.010 4.310 4.320 -0.002 0.000 0.199 501 K C 1.750 178.387 176.600 0.062 0.000 1.045 501 K CA 0.807 57.140 56.287 0.076 0.000 0.962 501 K CB -0.348 32.235 32.500 0.139 0.000 0.759 501 K HN -0.047 nan 8.250 nan 0.000 0.469 502 L N 0.187 121.444 121.223 0.057 0.000 1.973 502 L HA -0.042 4.297 4.340 -0.002 0.000 0.208 502 L C 2.522 179.404 176.870 0.020 0.000 1.073 502 L CA 1.476 56.335 54.840 0.032 0.000 0.746 502 L CB -1.073 41.002 42.059 0.027 0.000 0.891 502 L HN 0.241 nan 8.230 nan 0.000 0.433 503 V N 0.585 120.510 119.914 0.019 0.000 2.392 503 V HA -0.344 3.775 4.120 -0.002 0.000 0.249 503 V C 2.948 179.049 176.094 0.012 0.000 1.059 503 V CA 2.494 64.801 62.300 0.012 0.000 1.051 503 V CB -0.535 31.295 31.823 0.010 0.000 0.658 503 V HN 0.590 nan 8.190 nan 0.000 0.455 504 K N -0.484 119.925 120.400 0.016 0.000 2.147 504 K HA 0.238 4.557 4.320 -0.002 0.000 0.205 504 K C 1.145 177.752 176.600 0.012 0.000 1.049 504 K CA 1.405 57.701 56.287 0.015 0.000 0.936 504 K CB -0.838 31.673 32.500 0.019 0.000 0.722 504 K HN 0.907 nan 8.250 nan 0.000 0.446 514 P HA 0.083 nan 4.420 nan 0.000 0.222 514 P C 1.121 178.337 177.300 -0.140 0.000 1.147 514 P CA 1.086 64.136 63.100 -0.083 0.000 0.790 514 P CB 0.000 31.665 31.700 -0.058 0.000 0.780 515 I N 0.237 120.717 120.570 -0.150 0.000 2.584 515 I HA -0.115 4.055 4.170 -0.002 0.000 0.255 515 I C 2.473 178.408 176.117 -0.305 0.000 1.145 515 I CA 0.744 61.892 61.300 -0.252 0.000 1.462 515 I CB -0.417 37.496 38.000 -0.143 0.000 1.102 515 I HN -0.150 nan 8.210 nan 0.000 0.433 516 I N -1.464 118.998 120.570 -0.179 0.000 2.761 516 I HA 0.056 4.225 4.170 -0.002 0.000 0.261 516 I C 2.417 178.442 176.117 -0.153 0.000 1.198 516 I CA 1.115 62.324 61.300 -0.151 0.000 1.482 516 I CB -1.327 36.620 38.000 -0.089 0.000 1.100 516 I HN 0.108 nan 8.210 nan 0.000 0.445 517 G N 2.134 110.846 108.800 -0.147 0.000 2.480 517 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.216 517 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.216 517 G C 1.717 176.520 174.900 -0.161 0.000 1.200 517 G CA 0.877 45.903 45.100 -0.124 0.000 0.782 517 G HN 0.350 nan 8.290 nan 0.000 0.554 518 K N -0.475 119.771 120.400 -0.257 0.000 2.113 518 K HA -0.047 4.272 4.320 -0.002 0.000 0.208 518 K C 2.669 179.096 176.600 -0.289 0.000 1.047 518 K CA 1.432 57.523 56.287 -0.327 0.000 0.928 518 K CB -0.210 31.924 32.500 -0.611 0.000 0.716 518 K HN 0.319 nan 8.250 nan 0.000 0.446 519 M N 0.046 119.449 119.600 -0.328 0.000 2.175 519 M HA -0.166 4.313 4.480 -0.002 0.000 0.264 519 M C 1.474 177.728 176.300 -0.077 0.000 1.063 519 M CA 1.694 56.919 55.300 -0.127 0.000 1.119 519 M CB -0.251 32.289 32.600 -0.100 0.000 1.377 519 M HN 0.210 nan 8.290 nan 0.000 0.415 520 N N 0.052 118.699 118.700 -0.087 0.000 2.270 520 N HA -0.135 4.604 4.740 -0.002 0.000 0.181 520 N C 1.172 176.656 175.510 -0.044 0.000 1.016 520 N CA 0.846 53.859 53.050 -0.062 0.000 0.870 520 N CB -0.021 38.432 38.487 -0.057 0.000 0.979 520 N HN 0.251 nan 8.380 nan 0.000 0.431 521 D N 0.995 121.370 120.400 -0.042 0.000 2.123 521 D HA -0.203 4.437 4.640 -0.002 0.000 0.196 521 D C 1.839 178.151 176.300 0.021 0.000 0.992 521 D CA 1.023 55.016 54.000 -0.010 0.000 0.833 521 D CB -0.113 40.681 40.800 -0.008 0.000 0.954 521 D HN 0.318 nan 8.370 nan 0.000 0.455 522 M N 0.191 119.804 119.600 0.021 0.000 2.099 522 M HA -0.113 4.366 4.480 -0.002 0.000 0.262 522 M C 2.153 178.418 176.300 -0.057 0.000 1.067 522 M CA 1.223 56.538 55.300 0.025 0.000 1.124 522 M CB 0.014 32.616 32.600 0.003 0.000 1.353 522 M HN -0.104 nan 8.290 nan 0.000 0.410 523 I N 0.176 120.683 120.570 -0.105 0.000 2.208 523 I HA -0.314 3.856 4.170 -0.002 0.000 0.245 523 I C 2.531 178.633 176.117 -0.025 0.000 1.097 523 I CA 1.313 62.545 61.300 -0.113 0.000 1.363 523 I CB -0.553 37.386 38.000 -0.100 0.000 1.051 523 I HN 0.427 nan 8.210 nan 0.000 0.413 524 Q N 0.863 120.658 119.800 -0.008 0.000 2.046 524 Q HA -0.187 4.152 4.340 -0.002 0.000 0.200 524 Q C 2.226 178.243 176.000 0.029 0.000 0.975 524 Q CA 1.837 57.642 55.803 0.004 0.000 0.836 524 Q CB -0.298 28.438 28.738 -0.005 0.000 0.896 524 Q HN 0.401 nan 8.270 nan 0.000 0.428 525 M N -1.171 118.469 119.600 0.066 0.000 2.213 525 M HA -0.184 4.295 4.480 -0.002 0.000 0.263 525 M C 1.218 177.580 176.300 0.104 0.000 1.062 525 M CA 1.331 56.675 55.300 0.073 0.000 1.105 525 M CB -0.084 32.584 32.600 0.113 0.000 1.385 525 M HN 0.281 nan 8.290 nan 0.000 0.417 526 Y N 0.071 120.332 120.300 -0.064 0.000 2.242 526 Y HA -0.160 4.388 4.550 -0.002 0.000 0.291 526 Y C 2.574 178.432 175.900 -0.070 0.000 1.137 526 Y CA 1.697 59.758 58.100 -0.065 0.000 1.181 526 Y CB -1.141 37.261 38.460 -0.097 0.000 0.989 526 Y HN 0.250 nan 8.280 nan 0.000 0.527 527 T N -0.302 114.300 114.554 0.079 0.000 2.674 527 T HA -0.171 4.178 4.350 -0.002 0.000 0.265 527 T C 1.406 176.096 174.700 -0.017 0.000 1.039 527 T CA 1.674 63.788 62.100 0.024 0.000 1.150 527 T CB -0.404 68.468 68.868 0.006 0.000 0.864 527 T HN 0.244 nan 8.240 nan 0.000 0.427 528 D N 1.325 121.688 120.400 -0.063 0.000 2.104 528 D HA -0.057 4.582 4.640 -0.002 0.000 0.194 528 D C 1.728 177.829 176.300 -0.333 0.000 0.994 528 D CA 1.142 55.055 54.000 -0.144 0.000 0.830 528 D CB -0.150 40.564 40.800 -0.144 0.000 0.959 528 D HN 0.373 nan 8.370 nan 0.000 0.452 529 K N 0.085 120.230 120.400 -0.425 0.000 2.469 529 K HA 0.116 4.436 4.320 -0.002 0.000 0.201 529 K C 0.901 177.345 176.600 -0.260 0.000 1.028 529 K CA 0.075 55.872 56.287 -0.816 0.000 1.170 529 K CB 0.449 32.566 32.500 -0.637 0.000 0.874 529 K HN 0.043 nan 8.250 nan 0.000 0.507 530 S N -0.437 115.231 115.700 -0.054 0.000 2.819 530 S HA 0.224 4.693 4.470 -0.002 0.000 0.249 530 S C 0.220 174.914 174.600 0.157 0.000 1.030 530 S CA -0.755 57.531 58.200 0.144 0.000 1.052 530 S CB 0.389 63.778 63.200 0.316 0.000 1.017 530 S HN -0.011 nan 8.310 nan 0.000 0.576 531 R N 2.336 122.900 120.500 0.106 0.000 2.438 531 R HA 0.357 4.696 4.340 -0.002 0.000 0.287 531 R C -1.968 174.408 176.300 0.127 0.000 1.077 531 R CA -2.379 53.786 56.100 0.107 0.000 1.034 531 R CB -0.312 30.034 30.300 0.076 0.000 0.993 531 R HN 0.085 nan 8.270 nan 0.000 0.459 532 P HA -0.261 nan 4.420 nan 0.000 0.217 532 P C 1.118 178.445 177.300 0.046 0.000 1.158 532 P CA 1.686 64.828 63.100 0.070 0.000 0.887 532 P CB 0.255 31.981 31.700 0.044 0.000 0.792 533 K N -1.694 118.740 120.400 0.057 0.000 2.026 533 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 533 K C 2.302 178.934 176.600 0.053 0.000 1.048 533 K CA 1.317 57.628 56.287 0.041 0.000 0.929 533 K CB -0.794 31.733 32.500 0.045 0.000 0.713 533 K HN 0.015 nan 8.250 nan 0.000 0.439 534 Y N 1.106 121.394 120.300 -0.020 0.000 2.128 534 Y HA -0.359 4.190 4.550 -0.002 0.000 0.284 534 Y C 2.273 178.140 175.900 -0.054 0.000 1.154 534 Y CA 1.831 59.914 58.100 -0.029 0.000 1.149 534 Y CB -0.438 38.013 38.460 -0.015 0.000 0.976 534 Y HN 0.203 nan 8.280 nan 0.000 0.505 535 C N -1.007 118.349 119.300 0.094 0.000 2.398 535 C HA -0.230 4.229 4.460 -0.002 0.000 0.276 535 C C 2.847 177.724 174.990 -0.189 0.000 1.222 535 C CA 1.945 60.906 59.018 -0.095 0.000 1.746 535 C CB -1.494 26.145 27.740 -0.169 0.000 2.039 535 C HN 0.670 nan 8.230 nan 0.000 0.470 536 T N -0.363 114.117 114.554 -0.123 0.000 2.904 536 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 536 T C 1.646 176.334 174.700 -0.020 0.000 1.059 536 T CA 1.256 63.310 62.100 -0.077 0.000 1.137 536 T CB -0.242 68.590 68.868 -0.059 0.000 0.879 536 T HN 0.616 nan 8.240 nan 0.000 0.467 537 E N 0.227 120.366 120.200 -0.103 0.000 2.085 537 E HA -0.112 4.237 4.350 -0.002 0.000 0.194 537 E C 2.083 178.533 176.600 -0.250 0.000 0.994 537 E CA 0.893 57.191 56.400 -0.171 0.000 0.801 537 E CB 0.104 29.656 29.700 -0.246 0.000 0.743 537 E HN 0.206 nan 8.360 nan 0.000 0.453 538 K N -0.862 119.364 120.400 -0.290 0.000 2.418 538 K HA 0.043 4.362 4.320 -0.002 0.000 0.195 538 K C 1.215 177.866 176.600 0.086 0.000 1.035 538 K CA 0.809 56.958 56.287 -0.230 0.000 1.003 538 K CB 0.628 32.939 32.500 -0.314 0.000 0.793 538 K HN 0.296 nan 8.250 nan 0.000 0.494 539 G N 1.535 110.443 108.800 0.180 0.000 2.143 539 G HA2 -0.329 3.631 3.960 -0.002 0.000 0.249 539 G HA3 -0.329 3.631 3.960 -0.002 0.000 0.249 539 G C 0.908 175.781 174.900 -0.044 0.000 0.981 539 G CA 0.671 45.883 45.100 0.187 0.000 0.665 539 G HN 0.277 nan 8.290 nan 0.000 0.528 540 M N -1.026 118.483 119.600 -0.153 0.000 2.202 540 M HA 0.106 4.586 4.480 -0.002 0.000 0.262 540 M C 1.294 177.351 176.300 -0.404 0.000 1.063 540 M CA 1.681 56.805 55.300 -0.293 0.000 1.097 540 M CB 0.022 32.311 32.600 -0.519 0.000 1.382 540 M HN 0.320 nan 8.290 nan 0.000 0.413 541 V N 0.195 119.865 119.914 -0.408 0.000 2.735 541 V HA 0.158 4.277 4.120 -0.002 0.000 0.310 541 V C -0.174 175.848 176.094 -0.120 0.000 1.061 541 V CA -0.585 61.580 62.300 -0.224 0.000 0.913 541 V CB 1.953 33.630 31.823 -0.244 0.000 1.005 541 V HN 0.131 nan 8.190 nan 0.000 0.428 542 D N 3.140 123.506 120.400 -0.056 0.000 2.183 542 D HA 0.041 4.680 4.640 -0.002 0.000 0.203 542 D C 0.294 176.543 176.300 -0.085 0.000 0.969 542 D CA 1.178 55.131 54.000 -0.079 0.000 0.842 542 D CB 0.669 41.441 40.800 -0.046 0.000 0.957 542 D HN 0.631 nan 8.370 nan 0.000 0.484 543 E N -0.236 119.910 120.200 -0.090 0.000 2.335 543 E HA 0.225 4.574 4.350 -0.002 0.000 0.280 543 E C -1.491 175.020 176.600 -0.149 0.000 0.918 543 E CA -0.523 55.801 56.400 -0.126 0.000 0.765 543 E CB 1.586 31.185 29.700 -0.168 0.000 1.218 543 E HN -0.257 nan 8.360 nan 0.000 0.425 544 I N 4.709 125.198 120.570 -0.136 0.000 2.352 544 I HA 0.269 4.438 4.170 -0.002 0.000 0.290 544 I C 0.179 176.176 176.117 -0.200 0.000 1.036 544 I CA -0.581 60.636 61.300 -0.139 0.000 1.336 544 I CB 0.367 38.308 38.000 -0.098 0.000 1.407 544 I HN 0.431 nan 8.210 nan 0.000 0.497 545 V N 3.729 123.504 119.914 -0.232 0.000 2.715 545 V HA 0.605 4.724 4.120 -0.002 0.000 0.310 545 V C -0.106 175.908 176.094 -0.133 0.000 1.054 545 V CA -0.937 61.210 62.300 -0.254 0.000 0.928 545 V CB 2.082 33.589 31.823 -0.528 0.000 1.007 545 V HN 0.541 nan 8.190 nan 0.000 0.437 546 D N 3.759 124.141 120.400 -0.029 0.000 2.400 546 D HA 0.159 4.798 4.640 -0.002 0.000 0.238 546 D C 1.273 177.540 176.300 -0.055 0.000 1.157 546 D CA -0.184 53.848 54.000 0.053 0.000 0.889 546 D CB 0.754 41.672 40.800 0.197 0.000 1.199 546 D HN 0.532 nan 8.370 nan 0.000 0.436 547 M N 0.722 120.218 119.600 -0.173 0.000 2.195 547 M HA -0.138 4.341 4.480 -0.002 0.000 0.260 547 M C 1.797 177.967 176.300 -0.216 0.000 1.066 547 M CA 1.437 56.521 55.300 -0.360 0.000 1.089 547 M CB -1.355 30.699 32.600 -0.911 0.000 1.377 547 M HN 0.464 nan 8.290 nan 0.000 0.411 548 T N -3.119 111.386 114.554 -0.082 0.000 3.129 548 T HA 0.073 4.423 4.350 -0.002 0.000 0.251 548 T C 1.285 176.011 174.700 0.042 0.000 1.117 548 T CA 0.438 62.543 62.100 0.008 0.000 1.034 548 T CB 0.099 69.028 68.868 0.102 0.000 0.968 548 T HN 0.178 nan 8.240 nan 0.000 0.526 549 E N 0.653 120.876 120.200 0.038 0.000 2.489 549 E HA 0.225 4.574 4.350 -0.002 0.000 0.204 549 E C 2.094 178.750 176.600 0.093 0.000 1.006 549 E CA 0.054 56.519 56.400 0.107 0.000 0.936 549 E CB 0.252 30.036 29.700 0.139 0.000 1.002 549 E HN 0.380 nan 8.360 nan 0.000 0.488 550 V N 1.437 121.333 119.914 -0.030 0.000 2.255 550 V HA -0.275 3.844 4.120 -0.002 0.000 0.247 550 V C 2.633 178.724 176.094 -0.006 0.000 1.051 550 V CA 2.282 64.545 62.300 -0.061 0.000 1.018 550 V CB -0.483 31.267 31.823 -0.121 0.000 0.641 550 V HN 0.199 nan 8.190 nan 0.000 0.445 551 R N 0.484 120.956 120.500 -0.046 0.000 2.070 551 R HA -0.156 4.183 4.340 -0.002 0.000 0.233 551 R C 0.041 176.358 176.300 0.029 0.000 1.137 551 R CA 2.071 58.130 56.100 -0.068 0.000 0.945 551 R CB -1.479 28.765 30.300 -0.092 0.000 0.845 551 R HN 0.405 nan 8.270 nan 0.000 0.430 552 P HA -0.205 nan 4.420 nan 0.000 0.218 552 P C 0.599 177.948 177.300 0.082 0.000 1.154 552 P CA 1.560 64.725 63.100 0.108 0.000 0.872 552 P CB -0.176 31.614 31.700 0.150 0.000 0.790 553 Y N -1.196 119.095 120.300 -0.015 0.000 2.200 553 Y HA -0.112 4.437 4.550 -0.002 0.000 0.290 553 Y C 2.396 178.312 175.900 0.026 0.000 1.137 553 Y CA 0.933 59.032 58.100 -0.001 0.000 1.163 553 Y CB -1.195 37.278 38.460 0.022 0.000 0.988 553 Y HN -0.115 nan 8.280 nan 0.000 0.518 554 I N -0.136 120.532 120.570 0.163 0.000 2.151 554 I HA -0.413 3.756 4.170 -0.002 0.000 0.243 554 I C 2.279 178.470 176.117 0.122 0.000 1.080 554 I CA 1.666 63.045 61.300 0.131 0.000 1.339 554 I CB -0.491 37.508 38.000 -0.002 0.000 1.039 554 I HN 0.314 nan 8.210 nan 0.000 0.409 555 Q N 0.408 120.229 119.800 0.036 0.000 2.084 555 Q HA -0.202 4.137 4.340 -0.002 0.000 0.202 555 Q C 2.465 178.334 176.000 -0.219 0.000 0.978 555 Q CA 1.746 57.544 55.803 -0.008 0.000 0.844 555 Q CB -0.329 28.437 28.738 0.047 0.000 0.898 555 Q HN 0.611 nan 8.270 nan 0.000 0.426 556 A N 0.852 123.425 122.820 -0.411 0.000 1.873 556 A HA -0.195 4.125 4.320 -0.002 0.000 0.215 556 A C 1.900 179.031 177.584 -0.755 0.000 1.186 556 A CA 1.252 52.599 52.037 -1.150 0.000 0.616 556 A CB -0.862 17.540 19.000 -0.998 0.000 0.823 556 A HN 0.458 nan 8.150 nan 0.000 0.442 557 F N 1.568 121.307 119.950 -0.353 0.000 2.046 557 F HA -0.198 4.327 4.527 -0.002 0.000 0.297 557 F C 2.423 178.116 175.800 -0.178 0.000 1.123 557 F CA 2.578 60.467 58.000 -0.185 0.000 1.199 557 F CB -0.866 38.075 39.000 -0.099 0.000 0.972 557 F HN 0.209 nan 8.300 nan 0.000 0.474 558 T N 0.289 114.711 114.554 -0.221 0.000 2.746 558 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 558 T C 1.739 176.348 174.700 -0.151 0.000 1.039 558 T CA 1.843 63.812 62.100 -0.218 0.000 1.142 558 T CB -0.412 68.522 68.868 0.110 0.000 0.866 558 T HN 0.432 nan 8.240 nan 0.000 0.444 559 E N 0.938 121.032 120.200 -0.177 0.000 2.150 559 E HA 0.005 4.354 4.350 -0.002 0.000 0.193 559 E C 2.575 179.128 176.600 -0.077 0.000 0.985 559 E CA 0.804 57.169 56.400 -0.057 0.000 0.814 559 E CB -0.183 29.530 29.700 0.021 0.000 0.752 559 E HN 0.489 nan 8.360 nan 0.000 0.466 560 A N 1.570 124.195 122.820 -0.325 0.000 1.898 560 A HA -0.069 4.251 4.320 -0.002 0.000 0.216 560 A C 2.386 179.867 177.584 -0.172 0.000 1.181 560 A CA 1.550 53.503 52.037 -0.140 0.000 0.620 560 A CB -0.484 18.424 19.000 -0.153 0.000 0.819 560 A HN 0.276 nan 8.150 nan 0.000 0.442 561 A N -2.121 120.448 122.820 -0.418 0.000 2.015 561 A HA -0.011 4.308 4.320 -0.002 0.000 0.219 561 A C 1.816 179.080 177.584 -0.532 0.000 1.163 561 A CA 1.237 52.945 52.037 -0.548 0.000 0.646 561 A CB -0.582 17.851 19.000 -0.944 0.000 0.806 561 A HN 0.612 nan 8.150 nan 0.000 0.448 562 Y N -1.043 119.061 120.300 -0.328 0.000 2.457 562 Y HA 0.110 4.659 4.550 -0.001 0.000 0.263 562 Y C 2.330 178.124 175.900 -0.177 0.000 1.164 562 Y CA 0.537 58.394 58.100 -0.405 0.000 1.274 562 Y CB 0.153 38.403 38.460 -0.348 0.000 1.097 562 Y HN 0.459 nan 8.280 nan 0.000 0.523 563 Q N 0.628 120.494 119.800 0.110 0.000 2.079 563 Q HA -0.149 4.190 4.340 -0.002 0.000 0.200 563 Q C 0.404 176.616 176.000 0.353 0.000 0.974 563 Q CA 1.389 57.346 55.803 0.258 0.000 0.840 563 Q CB 0.251 29.131 28.738 0.236 0.000 0.898 563 Q HN 0.178 nan 8.270 nan 0.000 0.430 564 N N -0.003 118.830 118.700 0.222 0.000 2.639 564 N HA 0.217 4.956 4.740 -0.002 0.000 0.265 564 N C -2.901 172.646 175.510 0.061 0.000 1.689 564 N CA -1.355 51.850 53.050 0.258 0.000 0.813 564 N CB 1.108 39.739 38.487 0.240 0.000 1.353 564 N HN 0.071 nan 8.380 nan 0.000 0.510 565 P HA 0.136 nan 4.420 nan 0.000 0.271 565 P C 0.234 177.443 177.300 -0.152 0.000 1.218 565 P CA 0.009 62.983 63.100 -0.211 0.000 0.780 565 P CB 1.115 32.553 31.700 -0.437 0.000 0.901 566 Q N -0.287 119.394 119.800 -0.198 0.000 2.403 566 Q HA 0.136 4.475 4.340 -0.002 0.000 0.203 566 Q C 0.493 176.432 176.000 -0.101 0.000 0.932 566 Q CA 0.650 56.339 55.803 -0.190 0.000 0.945 566 Q CB 0.236 28.846 28.738 -0.212 0.000 1.045 566 Q HN 0.415 nan 8.270 nan 0.000 0.511 567 S N -0.446 115.198 115.700 -0.094 0.000 2.537 567 S HA 0.675 5.144 4.470 -0.002 0.000 0.270 567 S C -1.474 173.103 174.600 -0.039 0.000 1.142 567 S CA -0.623 57.545 58.200 -0.055 0.000 0.870 567 S CB 0.942 64.100 63.200 -0.071 0.000 1.112 567 S HN 0.092 nan 8.310 nan 0.000 0.466 568 I N 2.305 122.893 120.570 0.029 0.000 2.545 568 I HA 0.486 4.655 4.170 -0.002 0.000 0.292 568 I C -0.681 175.471 176.117 0.058 0.000 1.040 568 I CA -0.651 60.710 61.300 0.103 0.000 1.068 568 I CB 1.998 40.142 38.000 0.240 0.000 1.251 568 I HN 0.651 nan 8.210 nan 0.000 0.424 569 C N 8.043 127.372 119.300 0.048 0.000 2.293 569 C HA 0.558 5.017 4.460 -0.002 0.000 0.323 569 C C -2.302 172.683 174.990 -0.009 0.000 1.240 569 C CA -1.935 57.083 59.018 -0.001 0.000 1.497 569 C CB 0.324 28.041 27.740 -0.038 0.000 2.171 569 C HN 0.479 nan 8.230 nan 0.000 0.465 570 P HA 0.016 nan 4.420 nan 0.000 0.265 570 P C 1.111 178.259 177.300 -0.253 0.000 1.187 570 P CA 0.379 63.357 63.100 -0.204 0.000 0.766 570 P CB 0.407 31.831 31.700 -0.461 0.000 0.820 571 M N 2.265 121.802 119.600 -0.104 0.000 2.108 571 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 571 M C 1.821 178.160 176.300 0.065 0.000 1.066 571 M CA 2.031 57.362 55.300 0.052 0.000 1.107 571 M CB -1.932 30.775 32.600 0.178 0.000 1.356 571 M HN 0.532 nan 8.290 nan 0.000 0.406 572 H N 0.082 119.192 119.070 0.065 0.000 2.561 572 H HA 0.035 4.590 4.556 -0.001 0.000 0.278 572 H C 0.676 176.003 175.328 -0.001 0.000 1.014 572 H CA 0.749 56.813 56.048 0.027 0.000 1.211 572 H CB -0.725 29.054 29.762 0.028 0.000 1.365 572 H HN 0.581 nan 8.280 nan 0.000 0.594 573 Q N 0.411 120.059 119.800 -0.253 0.000 2.219 573 Q HA 0.292 4.631 4.340 -0.002 0.000 0.209 573 Q C 0.003 175.942 176.000 -0.102 0.000 0.854 573 Q CA -0.305 55.405 55.803 -0.155 0.000 0.960 573 Q CB 0.795 29.415 28.738 -0.197 0.000 1.116 573 Q HN 0.350 nan 8.270 nan 0.000 0.500 574 M N 0.798 120.348 119.600 -0.083 0.000 2.211 574 M HA 0.057 4.536 4.480 -0.002 0.000 0.356 574 M C 0.589 176.840 176.300 -0.080 0.000 1.216 574 M CA -0.094 55.171 55.300 -0.059 0.000 1.134 574 M CB 1.081 33.687 32.600 0.010 0.000 1.564 574 M HN 0.158 nan 8.290 nan 0.000 0.463 575 L N 2.663 123.843 121.223 -0.073 0.000 2.253 575 L HA 0.040 4.379 4.340 -0.002 0.000 0.205 575 L C 2.068 178.908 176.870 -0.050 0.000 1.078 575 L CA 1.915 56.718 54.840 -0.062 0.000 0.805 575 L CB -0.377 41.652 42.059 -0.050 0.000 0.963 575 L HN 0.782 nan 8.230 nan 0.000 0.459 576 T N 1.263 115.776 114.554 -0.069 0.000 2.624 576 T HA -0.146 4.203 4.350 -0.002 0.000 0.268 576 T C -0.593 174.132 174.700 0.042 0.000 1.041 576 T CA 2.289 64.359 62.100 -0.049 0.000 1.159 576 T CB -1.318 67.475 68.868 -0.125 0.000 0.863 576 T HN 0.305 nan 8.240 nan 0.000 0.434 577 P HA 0.011 nan 4.420 nan 0.000 0.217 577 P C 1.409 178.723 177.300 0.023 0.000 1.150 577 P CA 1.006 64.079 63.100 -0.046 0.000 0.832 577 P CB 0.028 31.481 31.700 -0.411 0.000 0.787 578 R N -0.493 119.956 120.500 -0.085 0.000 2.066 578 R HA -0.003 4.336 4.340 -0.002 0.000 0.232 578 R C 2.509 178.890 176.300 0.134 0.000 1.131 578 R CA 1.710 57.838 56.100 0.046 0.000 0.955 578 R CB -1.599 28.688 30.300 -0.022 0.000 0.851 578 R HN 0.096 nan 8.270 nan 0.000 0.432 579 S N -0.335 115.443 115.700 0.130 0.000 2.382 579 S HA -0.118 4.351 4.470 -0.002 0.000 0.228 579 S C 1.792 176.551 174.600 0.266 0.000 1.027 579 S CA 1.691 60.008 58.200 0.195 0.000 0.991 579 S CB -0.302 63.038 63.200 0.234 0.000 0.823 579 S HN 0.418 nan 8.310 nan 0.000 0.469 580 T N 1.924 116.657 114.554 0.299 0.000 2.622 580 T HA -0.151 4.198 4.350 -0.002 0.000 0.266 580 T C 1.933 176.764 174.700 0.219 0.000 1.047 580 T CA 1.701 63.967 62.100 0.277 0.000 1.159 580 T CB -0.320 68.710 68.868 0.271 0.000 0.863 580 T HN 0.263 nan 8.240 nan 0.000 0.422 581 R N 1.485 122.114 120.500 0.215 0.000 2.112 581 R HA -0.145 4.194 4.340 -0.002 0.000 0.242 581 R C 2.292 178.677 176.300 0.142 0.000 1.137 581 R CA 1.784 57.978 56.100 0.158 0.000 0.944 581 R CB -0.601 29.814 30.300 0.191 0.000 0.857 581 R HN 0.329 nan 8.270 nan 0.000 0.435 582 E N -0.405 119.890 120.200 0.158 0.000 2.085 582 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 582 E C 1.918 178.626 176.600 0.180 0.000 0.994 582 E CA 1.330 57.814 56.400 0.139 0.000 0.801 582 E CB -0.541 29.213 29.700 0.090 0.000 0.743 582 E HN 0.409 nan 8.360 nan 0.000 0.453 583 F N 2.042 122.021 119.950 0.049 0.000 2.216 583 F HA -0.165 4.361 4.527 -0.002 0.000 0.300 583 F C 2.093 177.903 175.800 0.017 0.000 1.085 583 F CA 1.465 59.474 58.000 0.016 0.000 1.326 583 F CB 0.145 39.083 39.000 -0.104 0.000 1.027 583 F HN -0.000 nan 8.300 nan 0.000 0.497 584 E N -0.829 119.464 120.200 0.154 0.000 2.072 584 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 584 E C 2.172 178.758 176.600 -0.023 0.000 0.985 584 E CA 1.912 58.346 56.400 0.057 0.000 0.801 584 E CB -0.221 29.526 29.700 0.077 0.000 0.750 584 E HN 0.537 nan 8.360 nan 0.000 0.452 585 T N -1.274 113.290 114.554 0.015 0.000 2.983 585 T HA -0.004 4.345 4.350 -0.002 0.000 0.250 585 T C 0.803 175.514 174.700 0.018 0.000 1.037 585 T CA -0.249 61.857 62.100 0.011 0.000 1.142 585 T CB -0.306 68.584 68.868 0.037 0.000 0.876 585 T HN 0.018 nan 8.240 nan 0.000 0.455 586 F N 0.000 119.887 119.950 -0.105 0.000 2.286 586 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 586 F CA 0.000 57.937 58.000 -0.105 0.000 1.383 586 F CB 0.000 38.953 39.000 -0.078 0.000 1.145 586 F HN 0.000 nan 8.300 nan 0.000 0.574