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_A 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 0.000 175.869 176.300 -0.718 0.000 1.140 3 M CA 0.000 55.017 55.300 -0.471 0.000 0.988 3 M CB 0.000 32.248 32.600 -0.587 0.000 1.302 4 Y N -0.096 120.205 120.300 0.001 0.000 2.512 4 Y HA 0.635 5.201 4.550 0.026 0.000 0.348 4 Y C 0.731 176.657 175.900 0.044 0.000 0.990 4 Y CA -0.980 57.124 58.100 0.007 0.000 1.033 4 Y CB 1.485 39.961 38.460 0.026 0.000 1.259 4 Y HN -0.143 nan 8.280 nan 0.000 0.461 5 S N 2.827 118.663 115.700 0.227 0.000 2.549 5 S HA 0.206 4.687 4.470 0.018 0.000 0.279 5 S C 0.002 174.805 174.600 0.339 0.000 1.321 5 S CA -0.332 57.999 58.200 0.219 0.000 1.054 5 S CB -0.140 63.189 63.200 0.215 0.000 0.899 5 S HN 0.736 nan 8.310 nan 0.000 0.497 6 M N 1.707 121.458 119.600 0.251 0.000 2.573 6 M HA -0.138 4.353 4.480 0.018 0.000 0.184 6 M C -2.192 174.241 176.300 0.222 0.000 0.953 6 M CA -0.196 55.244 55.300 0.232 0.000 0.592 6 M CB -1.364 31.370 32.600 0.224 0.000 1.151 6 M HN 0.408 nan 8.290 nan 0.000 0.850 7 P HA -0.060 nan 4.420 nan 0.000 0.220 7 P C 1.555 178.892 177.300 0.062 0.000 1.148 7 P CA 1.737 64.927 63.100 0.151 0.000 0.803 7 P CB 0.056 31.830 31.700 0.124 0.000 0.782 8 G N -1.837 106.966 108.800 0.006 0.000 2.448 8 G HA2 -0.249 3.722 3.960 0.018 0.000 0.219 8 G HA3 -0.249 3.722 3.960 0.018 0.000 0.219 8 G C 1.138 175.897 174.900 -0.236 0.000 1.127 8 G CA 0.608 45.641 45.100 -0.111 0.000 0.766 8 G HN 0.267 nan 8.290 nan 0.000 0.552 9 Y N -1.607 118.544 120.300 -0.248 0.000 2.441 9 Y HA 0.331 4.891 4.550 0.017 0.000 0.288 9 Y C 2.022 177.697 175.900 -0.375 0.000 1.118 9 Y CA 0.436 58.268 58.100 -0.447 0.000 1.215 9 Y CB 0.292 38.200 38.460 -0.920 0.000 1.118 9 Y HN 0.187 nan 8.280 nan 0.000 0.547 10 F N -0.971 119.077 119.950 0.164 0.000 2.717 10 F HA 0.181 4.720 4.527 0.020 0.000 0.295 10 F C 0.711 176.527 175.800 0.027 0.000 1.117 10 F CA -0.133 57.913 58.000 0.077 0.000 1.361 10 F CB 0.389 39.419 39.000 0.050 0.000 1.112 10 F HN -0.176 nan 8.300 nan 0.000 0.594 11 Q N 0.073 119.977 119.800 0.173 0.000 2.248 11 Q HA 0.270 4.621 4.340 0.018 0.000 0.263 11 Q C -0.309 175.729 176.000 0.064 0.000 1.007 11 Q CA -0.743 55.119 55.803 0.099 0.000 0.877 11 Q CB 1.226 30.017 28.738 0.088 0.000 1.315 11 Q HN 0.164 nan 8.270 nan 0.000 0.454 12 N N 0.368 119.100 118.700 0.054 0.000 2.714 12 N HA -0.222 4.529 4.740 0.018 0.000 0.252 12 N C -0.883 174.648 175.510 0.035 0.000 1.014 12 N CA 0.230 53.303 53.050 0.040 0.000 0.735 12 N CB -1.147 37.355 38.487 0.025 0.000 0.924 12 N HN 0.453 nan 8.380 nan 0.000 0.540 13 M N 0.171 119.803 119.600 0.054 0.000 2.240 13 M HA 0.148 4.639 4.480 0.018 0.000 0.317 13 M C -1.655 174.680 176.300 0.057 0.000 1.087 13 M CA -1.045 54.286 55.300 0.052 0.000 1.176 13 M CB 0.038 32.681 32.600 0.072 0.000 1.439 13 M HN -0.120 nan 8.290 nan 0.000 0.452 14 P HA -0.025 nan 4.420 nan 0.000 0.263 14 P C -0.747 176.609 177.300 0.094 0.000 1.175 14 P CA 0.190 63.327 63.100 0.060 0.000 0.761 14 P CB 0.094 31.831 31.700 0.062 0.000 0.794 15 T N 1.207 115.803 114.554 0.071 0.000 2.922 15 T HA 0.725 5.086 4.350 0.018 0.000 0.285 15 T C 0.311 175.049 174.700 0.064 0.000 1.005 15 T CA -0.696 61.453 62.100 0.081 0.000 1.061 15 T CB 0.468 69.373 68.868 0.061 0.000 1.007 15 T HN 0.358 nan 8.240 nan 0.000 0.502 16 I N -2.270 118.347 120.570 0.079 0.000 3.074 16 I HA 0.881 5.062 4.170 0.018 0.000 0.310 16 I C 0.092 176.240 176.117 0.052 0.000 1.153 16 I CA -1.097 60.228 61.300 0.041 0.000 0.993 16 I CB 1.815 39.856 38.000 0.067 0.000 1.237 16 I HN 1.197 nan 8.210 nan 0.000 0.443 17 G N 2.076 110.897 108.800 0.034 0.000 2.788 17 G HA2 -0.044 3.927 3.960 0.018 0.000 0.686 17 G HA3 -0.044 3.927 3.960 0.018 0.000 0.686 17 G C -1.318 173.602 174.900 0.032 0.000 1.147 17 G CA -0.921 44.209 45.100 0.050 0.000 0.755 17 G HN 0.864 nan 8.290 nan 0.000 0.634 18 K N 0.609 121.029 120.400 0.033 0.000 2.123 18 K HA 0.498 4.829 4.320 0.018 0.000 0.248 18 K C 0.399 177.018 176.600 0.031 0.000 0.969 18 K CA -0.832 55.471 56.287 0.026 0.000 0.882 18 K CB 2.006 34.520 32.500 0.023 0.000 1.080 18 K HN 0.660 nan 8.250 nan 0.000 0.441 19 E N 1.630 121.846 120.200 0.027 0.000 2.415 19 E HA -0.056 4.305 4.350 0.018 0.000 0.263 19 E C -0.809 175.808 176.600 0.028 0.000 0.995 19 E CA -0.344 56.072 56.400 0.027 0.000 0.915 19 E CB 0.447 30.161 29.700 0.024 0.000 0.951 19 E HN 0.255 nan 8.360 nan 0.000 0.449 20 L N 6.576 127.817 121.223 0.031 0.000 2.456 20 L HA 0.005 4.356 4.340 0.018 0.000 0.277 20 L C 0.641 177.528 176.870 0.028 0.000 1.124 20 L CA 0.219 55.078 54.840 0.032 0.000 0.880 20 L CB 0.870 42.950 42.059 0.036 0.000 1.192 20 L HN 0.584 nan 8.230 nan 0.000 0.463 21 V N 1.426 121.356 119.914 0.026 0.000 2.725 21 V HA 0.186 4.317 4.120 0.018 0.000 0.247 21 V C 0.564 176.671 176.094 0.022 0.000 1.058 21 V CA 0.796 63.109 62.300 0.022 0.000 1.080 21 V CB -0.836 30.999 31.823 0.020 0.000 0.713 21 V HN 0.925 nan 8.190 nan 0.000 0.465 22 N N 1.418 120.133 118.700 0.025 0.000 2.776 22 N HA 0.413 5.164 4.740 0.018 0.000 0.245 22 N C -2.862 172.665 175.510 0.028 0.000 1.121 22 N CA -1.932 51.133 53.050 0.024 0.000 0.852 22 N CB 0.529 39.030 38.487 0.023 0.000 1.142 22 N HN 0.308 nan 8.380 nan 0.000 0.514 23 P HA 0.104 nan 4.420 nan 0.000 0.269 23 P C -0.641 176.677 177.300 0.029 0.000 1.215 23 P CA -0.150 62.969 63.100 0.031 0.000 0.780 23 P CB 0.803 32.519 31.700 0.027 0.000 0.898 24 N N 2.074 120.794 118.700 0.033 0.000 2.746 24 N HA 0.217 4.968 4.740 0.018 0.000 0.250 24 N C -2.039 173.486 175.510 0.026 0.000 1.146 24 N CA -2.139 50.928 53.050 0.029 0.000 0.828 24 N CB 0.946 39.452 38.487 0.032 0.000 1.158 24 N HN 0.055 nan 8.380 nan 0.000 0.519 25 P HA -0.073 nan 4.420 nan 0.000 0.218 25 P C 1.011 178.310 177.300 -0.001 0.000 1.149 25 P CA 0.964 64.065 63.100 0.001 0.000 0.817 25 P CB 0.705 32.404 31.700 -0.002 0.000 0.785 26 E N -0.698 119.506 120.200 0.007 0.000 2.072 26 E HA -0.166 4.195 4.350 0.018 0.000 0.190 26 E C 2.104 178.713 176.600 0.015 0.000 0.982 26 E CA 0.565 56.969 56.400 0.008 0.000 0.803 26 E CB -0.372 29.334 29.700 0.010 0.000 0.755 26 E HN 0.140 nan 8.360 nan 0.000 0.453 27 N N 0.755 119.469 118.700 0.023 0.000 2.043 27 N HA -0.258 4.493 4.740 0.018 0.000 0.193 27 N C 1.941 177.482 175.510 0.053 0.000 1.037 27 N CA 1.513 54.584 53.050 0.034 0.000 0.851 27 N CB -0.064 38.444 38.487 0.035 0.000 1.027 27 N HN 0.216 nan 8.380 nan 0.000 0.422 28 E N 0.773 121.005 120.200 0.054 0.000 2.070 28 E HA -0.297 4.064 4.350 0.018 0.000 0.197 28 E C 2.099 178.682 176.600 -0.028 0.000 1.004 28 E CA 1.582 58.006 56.400 0.040 0.000 0.805 28 E CB -0.206 29.480 29.700 -0.024 0.000 0.744 28 E HN 0.420 nan 8.360 nan 0.000 0.451 29 Q N 0.142 119.925 119.800 -0.028 0.000 2.135 29 Q HA -0.235 4.116 4.340 0.018 0.000 0.204 29 Q C 1.950 177.949 176.000 -0.002 0.000 0.981 29 Q CA 1.921 57.707 55.803 -0.029 0.000 0.856 29 Q CB 0.042 28.768 28.738 -0.019 0.000 0.902 29 Q HN 0.390 nan 8.270 nan 0.000 0.425 30 E N 0.045 120.255 120.200 0.018 0.000 2.047 30 E HA -0.172 4.189 4.350 0.018 0.000 0.191 30 E C 2.021 178.648 176.600 0.046 0.000 0.987 30 E CA 1.352 57.769 56.400 0.029 0.000 0.799 30 E CB -0.078 29.639 29.700 0.029 0.000 0.752 30 E HN 0.436 nan 8.360 nan 0.000 0.449 31 I N 1.219 121.834 120.570 0.076 0.000 2.179 31 I HA -0.296 3.885 4.170 0.018 0.000 0.242 31 I C 2.279 178.474 176.117 0.129 0.000 1.088 31 I CA 1.273 62.647 61.300 0.123 0.000 1.357 31 I CB -0.216 37.923 38.000 0.231 0.000 1.051 31 I HN -0.003 nan 8.210 nan 0.000 0.409 32 K N 0.837 121.286 120.400 0.082 0.000 2.209 32 K HA -0.116 4.215 4.320 0.018 0.000 0.204 32 K C 2.233 178.857 176.600 0.040 0.000 1.048 32 K CA 1.278 57.584 56.287 0.030 0.000 0.940 32 K CB -0.220 32.206 32.500 -0.123 0.000 0.729 32 K HN 0.336 nan 8.250 nan 0.000 0.451 33 A N 1.093 123.931 122.820 0.030 0.000 1.902 33 A HA -0.125 4.206 4.320 0.018 0.000 0.217 33 A C 2.362 179.970 177.584 0.040 0.000 1.181 33 A CA 1.379 53.435 52.037 0.031 0.000 0.623 33 A CB -0.577 18.437 19.000 0.023 0.000 0.818 33 A HN 0.059 nan 8.150 nan 0.000 0.443 34 V N 0.104 120.044 119.914 0.044 0.000 2.295 34 V HA -0.273 3.858 4.120 0.018 0.000 0.246 34 V C 2.401 178.511 176.094 0.028 0.000 1.049 34 V CA 2.276 64.597 62.300 0.036 0.000 1.024 34 V CB -0.956 30.888 31.823 0.035 0.000 0.648 34 V HN 0.637 nan 8.190 nan 0.000 0.447 35 E N 0.283 120.513 120.200 0.051 0.000 2.058 35 E HA -0.203 4.158 4.350 0.018 0.000 0.194 35 E C 2.424 179.078 176.600 0.091 0.000 0.997 35 E CA 1.697 58.127 56.400 0.049 0.000 0.801 35 E CB -0.271 29.520 29.700 0.150 0.000 0.746 35 E HN 0.504 nan 8.360 nan 0.000 0.450 36 S N 0.874 116.649 115.700 0.125 0.000 2.370 36 S HA -0.207 4.274 4.470 0.018 0.000 0.226 36 S C 1.705 176.365 174.600 0.100 0.000 1.033 36 S CA 1.561 59.845 58.200 0.139 0.000 1.011 36 S CB -0.271 62.978 63.200 0.081 0.000 0.852 36 S HN 0.305 nan 8.310 nan 0.000 0.457 37 D N 1.150 121.583 120.400 0.055 0.000 2.144 37 D HA -0.068 4.583 4.640 0.018 0.000 0.200 37 D C 1.805 178.118 176.300 0.021 0.000 0.978 37 D CA 0.758 54.782 54.000 0.039 0.000 0.833 37 D CB -0.153 40.666 40.800 0.031 0.000 0.961 37 D HN 0.187 nan 8.370 nan 0.000 0.470 38 I N 0.820 121.375 120.570 -0.025 0.000 2.127 38 I HA -0.248 3.933 4.170 0.018 0.000 0.241 38 I C 2.260 178.331 176.117 -0.076 0.000 1.075 38 I CA 1.404 62.651 61.300 -0.088 0.000 1.334 38 I CB -1.474 36.411 38.000 -0.191 0.000 1.040 38 I HN 0.312 nan 8.210 nan 0.000 0.405 39 H N 0.961 120.053 119.070 0.037 0.000 2.352 39 H HA -0.142 4.425 4.556 0.018 0.000 0.299 39 H C 2.209 177.559 175.328 0.037 0.000 1.097 39 H CA 1.546 57.618 56.048 0.041 0.000 1.311 39 H CB -0.119 29.668 29.762 0.041 0.000 1.377 39 H HN 0.473 nan 8.280 nan 0.000 0.504 40 E N 0.317 120.604 120.200 0.146 0.000 2.072 40 E HA -0.099 4.262 4.350 0.018 0.000 0.191 40 E C 2.472 179.114 176.600 0.069 0.000 0.985 40 E CA 1.267 57.721 56.400 0.091 0.000 0.801 40 E CB 0.102 29.843 29.700 0.068 0.000 0.750 40 E HN 0.255 nan 8.360 nan 0.000 0.452 41 S N 0.842 116.576 115.700 0.056 0.000 2.356 41 S HA -0.139 4.342 4.470 0.018 0.000 0.223 41 S C 2.071 176.701 174.600 0.050 0.000 1.032 41 S CA 0.871 59.097 58.200 0.044 0.000 1.005 41 S CB -0.224 62.993 63.200 0.029 0.000 0.867 41 S HN 0.188 nan 8.310 nan 0.000 0.449 42 I N 1.537 122.141 120.570 0.057 0.000 2.208 42 I HA -0.227 3.954 4.170 0.018 0.000 0.245 42 I C 2.613 178.778 176.117 0.079 0.000 1.097 42 I CA 1.248 62.591 61.300 0.072 0.000 1.363 42 I CB -0.283 37.772 38.000 0.092 0.000 1.051 42 I HN 0.249 nan 8.210 nan 0.000 0.413 43 K N 1.363 121.814 120.400 0.085 0.000 2.002 43 K HA -0.243 4.088 4.320 0.018 0.000 0.209 43 K C 2.262 178.888 176.600 0.044 0.000 1.048 43 K CA 1.590 57.916 56.287 0.065 0.000 0.930 43 K CB -0.088 32.451 32.500 0.064 0.000 0.714 43 K HN 0.120 nan 8.250 nan 0.000 0.438 44 K N -0.072 120.355 120.400 0.045 0.000 2.103 44 K HA -0.142 4.189 4.320 0.018 0.000 0.207 44 K C 1.955 178.578 176.600 0.039 0.000 1.048 44 K CA 1.252 57.562 56.287 0.039 0.000 0.930 44 K CB -0.090 32.436 32.500 0.044 0.000 0.716 44 K HN 0.244 nan 8.250 nan 0.000 0.444 45 A N 0.981 123.829 122.820 0.046 0.000 1.897 45 A HA -0.081 4.250 4.320 0.018 0.000 0.215 45 A C 2.031 179.630 177.584 0.024 0.000 1.181 45 A CA 0.938 53.006 52.037 0.051 0.000 0.620 45 A CB -0.447 18.589 19.000 0.060 0.000 0.821 45 A HN 0.253 nan 8.150 nan 0.000 0.443 46 L N -0.524 120.713 121.223 0.023 0.000 2.201 46 L HA -0.147 4.204 4.340 0.018 0.000 0.212 46 L C 1.359 178.208 176.870 -0.036 0.000 1.105 46 L CA 1.163 56.004 54.840 0.001 0.000 0.775 46 L CB -0.351 41.719 42.059 0.019 0.000 0.913 46 L HN 0.304 nan 8.230 nan 0.000 0.440 47 D N -0.128 120.254 120.400 -0.030 0.000 2.346 47 D HA 0.121 4.772 4.640 0.018 0.000 0.206 47 D C 1.031 177.280 176.300 -0.086 0.000 1.001 47 D CA 0.286 54.257 54.000 -0.050 0.000 0.871 47 D CB 0.166 40.951 40.800 -0.024 0.000 0.943 47 D HN 0.176 nan 8.370 nan 0.000 0.518 48 A N 0.284 123.048 122.820 -0.092 0.000 2.429 48 A HA 0.528 4.859 4.320 0.018 0.000 0.242 48 A C 0.964 178.269 177.584 -0.465 0.000 1.088 48 A CA 0.792 52.730 52.037 -0.165 0.000 0.784 48 A CB 0.090 19.077 19.000 -0.023 0.000 1.038 48 A HN 0.301 nan 8.150 nan 0.000 0.501 49 G N -0.779 107.547 108.800 -0.789 0.000 2.406 49 G HA2 0.176 4.147 3.960 0.018 0.000 0.680 49 G HA3 0.176 4.147 3.960 0.018 0.000 0.680 49 G C 0.123 174.786 174.900 -0.394 0.000 1.338 49 G CA -0.068 44.391 45.100 -1.068 0.000 0.941 49 G HN 1.146 nan 8.290 nan 0.000 0.633 50 I N 0.348 120.792 120.570 -0.210 0.000 2.353 50 I HA 0.147 4.328 4.170 0.018 0.000 0.248 50 I C 1.672 177.760 176.117 -0.049 0.000 1.119 50 I CA 1.858 63.140 61.300 -0.030 0.000 1.417 50 I CB 0.055 38.096 38.000 0.068 0.000 1.078 50 I HN 0.591 nan 8.210 nan 0.000 0.421 51 T N 1.706 116.213 114.554 -0.077 0.000 2.743 51 T HA 0.373 4.734 4.350 0.018 0.000 0.292 51 T C 0.245 174.895 174.700 -0.084 0.000 0.972 51 T CA -0.494 61.569 62.100 -0.062 0.000 0.967 51 T CB 0.767 69.605 68.868 -0.049 0.000 0.926 51 T HN 0.316 nan 8.240 nan 0.000 0.459 52 S N 2.160 117.821 115.700 -0.065 0.000 2.624 52 S HA 0.224 4.705 4.470 0.018 0.000 0.263 52 S C 1.299 175.860 174.600 -0.065 0.000 1.287 52 S CA -0.808 57.352 58.200 -0.067 0.000 0.990 52 S CB 1.029 64.200 63.200 -0.048 0.000 0.950 52 S HN 0.786 nan 8.310 nan 0.000 0.561 53 E N 0.366 120.527 120.200 -0.065 0.000 2.118 53 E HA -0.240 4.121 4.350 0.018 0.000 0.195 53 E C 1.914 178.483 176.600 -0.052 0.000 0.992 53 E CA 1.452 57.813 56.400 -0.065 0.000 0.804 53 E CB -0.198 29.464 29.700 -0.063 0.000 0.741 53 E HN 0.863 nan 8.360 nan 0.000 0.458 54 E N 0.592 120.767 120.200 -0.042 0.000 2.038 54 E HA -0.246 4.115 4.350 0.018 0.000 0.195 54 E C 1.982 178.564 176.600 -0.030 0.000 1.000 54 E CA 1.561 57.941 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 0.100 nan 8.360 nan 0.000 0.448 55 K N -0.192 120.189 120.400 -0.032 0.000 2.097 55 K HA -0.143 4.188 4.320 0.018 0.000 0.205 55 K C 2.154 178.735 176.600 -0.031 0.000 1.050 55 K CA 0.711 56.982 56.287 -0.027 0.000 0.938 55 K CB -0.085 32.400 32.500 -0.025 0.000 0.718 55 K HN 0.116 nan 8.250 nan 0.000 0.442 56 L N 2.002 123.199 121.223 -0.043 0.000 1.989 56 L HA -0.231 4.120 4.340 0.018 0.000 0.211 56 L C 1.760 178.603 176.870 -0.045 0.000 1.071 56 L CA 1.743 56.552 54.840 -0.052 0.000 0.749 56 L CB -0.970 41.046 42.059 -0.073 0.000 0.890 56 L HN 0.201 nan 8.230 nan 0.000 0.431 57 N N -0.356 118.318 118.700 -0.042 0.000 2.104 57 N HA -0.201 4.550 4.740 0.018 0.000 0.190 57 N C 1.799 177.298 175.510 -0.018 0.000 1.024 57 N CA 1.184 54.215 53.050 -0.032 0.000 0.853 57 N CB -0.187 38.280 38.487 -0.033 0.000 1.008 57 N HN 0.441 nan 8.380 nan 0.000 0.424 58 E N 0.244 120.434 120.200 -0.017 0.000 2.097 58 E HA -0.185 4.176 4.350 0.018 0.000 0.196 58 E C 1.154 177.752 176.600 -0.003 0.000 1.000 58 E CA 1.278 57.673 56.400 -0.009 0.000 0.804 58 E CB 0.017 29.711 29.700 -0.009 0.000 0.740 58 E HN 0.486 nan 8.360 nan 0.000 0.454 59 R N -1.013 119.483 120.500 -0.006 0.000 2.480 59 R HA 0.316 4.667 4.340 0.018 0.000 0.277 59 R C 0.782 177.086 176.300 0.006 0.000 1.008 59 R CA 0.531 56.631 56.100 0.001 0.000 1.090 59 R CB 0.203 30.502 30.300 -0.002 0.000 1.234 59 R HN 0.109 nan 8.270 nan 0.000 0.549 60 G N -0.117 108.687 108.800 0.007 0.000 2.131 60 G HA2 -0.265 3.706 3.960 0.018 0.000 0.223 60 G HA3 -0.265 3.706 3.960 0.018 0.000 0.223 60 G C -0.398 174.515 174.900 0.022 0.000 0.990 60 G CA -0.244 44.875 45.100 0.031 0.000 0.671 60 G HN 0.429 nan 8.290 nan 0.000 0.521 61 Q N -0.837 118.948 119.800 -0.026 0.000 2.387 61 Q HA 0.755 5.106 4.340 0.018 0.000 0.273 61 Q C -0.026 175.920 176.000 -0.091 0.000 1.089 61 Q CA -0.875 54.886 55.803 -0.070 0.000 0.824 61 Q CB 2.098 30.774 28.738 -0.103 0.000 1.367 61 Q HN 0.299 nan 8.270 nan 0.000 0.443 62 L N 0.995 122.132 121.223 -0.143 0.000 2.334 62 L HA 0.456 4.807 4.340 0.018 0.000 0.275 62 L C 0.459 177.209 176.870 -0.200 0.000 1.036 62 L CA -0.675 54.069 54.840 -0.159 0.000 0.807 62 L CB 1.642 43.601 42.059 -0.166 0.000 1.231 62 L HN 0.715 nan 8.230 nan 0.000 0.438 63 S N 0.998 116.600 115.700 -0.162 0.000 2.608 63 S HA 0.289 4.770 4.470 0.018 0.000 0.261 63 S C 1.160 175.646 174.600 -0.191 0.000 1.314 63 S CA -0.075 58.030 58.200 -0.158 0.000 0.992 63 S CB 1.415 64.541 63.200 -0.124 0.000 0.935 63 S HN 0.719 nan 8.310 nan 0.000 0.564 64 A N 1.557 124.276 122.820 -0.168 0.000 1.892 64 A HA -0.119 4.212 4.320 0.018 0.000 0.218 64 A C 2.259 179.718 177.584 -0.209 0.000 1.188 64 A CA 1.837 53.771 52.037 -0.173 0.000 0.631 64 A CB -0.878 18.055 19.000 -0.112 0.000 0.822 64 A HN 0.785 nan 8.150 nan 0.000 0.447 65 M N -0.708 118.777 119.600 -0.192 0.000 2.254 65 M HA -0.107 4.384 4.480 0.018 0.000 0.265 65 M C 2.194 178.351 176.300 -0.239 0.000 1.066 65 M CA 1.300 56.455 55.300 -0.241 0.000 1.123 65 M CB -1.321 31.176 32.600 -0.171 0.000 1.388 65 M HN 0.554 nan 8.290 nan 0.000 0.425 66 Q N -0.614 119.073 119.800 -0.188 0.000 2.119 66 Q HA -0.117 4.234 4.340 0.018 0.000 0.201 66 Q C 2.184 178.075 176.000 -0.182 0.000 0.972 66 Q CA 1.165 56.868 55.803 -0.166 0.000 0.847 66 Q CB -0.034 28.623 28.738 -0.135 0.000 0.903 66 Q HN 0.475 nan 8.270 nan 0.000 0.433 67 R N 0.160 120.533 120.500 -0.211 0.000 2.075 67 R HA -0.077 4.274 4.340 0.018 0.000 0.232 67 R C 2.211 178.390 176.300 -0.201 0.000 1.126 67 R CA 1.114 57.094 56.100 -0.199 0.000 0.963 67 R CB -0.214 29.933 30.300 -0.256 0.000 0.858 67 R HN 0.232 nan 8.270 nan 0.000 0.435 68 I N 1.197 121.595 120.570 -0.286 0.000 2.142 68 I HA -0.306 3.875 4.170 0.018 0.000 0.240 68 I C 1.788 177.695 176.117 -0.351 0.000 1.078 68 I CA 1.207 62.268 61.300 -0.399 0.000 1.343 68 I CB -0.367 37.200 38.000 -0.721 0.000 1.046 68 I HN 0.158 nan 8.210 nan 0.000 0.405 69 N N 1.035 119.537 118.700 -0.330 0.000 2.205 69 N HA -0.152 4.599 4.740 0.018 0.000 0.186 69 N C 1.811 177.223 175.510 -0.163 0.000 1.015 69 N CA 1.587 54.495 53.050 -0.237 0.000 0.862 69 N CB -0.370 38.000 38.487 -0.195 0.000 0.986 69 N HN 0.396 nan 8.380 nan 0.000 0.429 70 A N 0.489 123.219 122.820 -0.150 0.000 1.969 70 A HA -0.044 4.287 4.320 0.018 0.000 0.218 70 A C 2.190 179.710 177.584 -0.107 0.000 1.169 70 A CA 0.759 52.729 52.037 -0.111 0.000 0.635 70 A CB -0.377 18.566 19.000 -0.095 0.000 0.810 70 A HN 0.231 nan 8.150 nan 0.000 0.445 71 L N -0.084 121.065 121.223 -0.124 0.000 2.162 71 L HA 0.262 4.613 4.340 0.018 0.000 0.205 71 L C 0.942 177.748 176.870 -0.106 0.000 1.086 71 L CA 0.909 55.686 54.840 -0.104 0.000 0.778 71 L CB -0.285 41.716 42.059 -0.096 0.000 0.928 71 L HN 0.502 nan 8.230 nan 0.000 0.446 72 I N -2.196 118.299 120.570 -0.125 0.000 2.577 72 I HA 0.341 4.522 4.170 0.018 0.000 0.300 72 I C -0.655 175.397 176.117 -0.108 0.000 0.990 72 I CA -0.985 60.247 61.300 -0.113 0.000 1.283 72 I CB 0.476 38.425 38.000 -0.085 0.000 1.411 72 I HN -0.113 nan 8.210 nan 0.000 0.515 73 D N 5.940 126.263 120.400 -0.129 0.000 2.450 73 D HA 0.149 4.800 4.640 0.018 0.000 0.247 73 D C -2.205 174.050 176.300 -0.076 0.000 1.162 73 D CA -0.938 52.994 54.000 -0.114 0.000 0.879 73 D CB 0.201 40.904 40.800 -0.161 0.000 1.163 73 D HN 0.418 nan 8.370 nan 0.000 0.472 74 P HA 0.044 nan 4.420 nan 0.000 0.262 74 P C 0.922 178.227 177.300 0.009 0.000 1.182 74 P CA 0.230 63.318 63.100 -0.020 0.000 0.761 74 P CB 0.633 32.321 31.700 -0.020 0.000 0.795 75 G N 2.691 111.519 108.800 0.047 0.000 2.159 75 G HA2 -0.266 3.705 3.960 0.018 0.000 0.256 75 G HA3 -0.266 3.705 3.960 0.018 0.000 0.256 75 G C 0.578 175.545 174.900 0.113 0.000 0.977 75 G CA 0.559 45.708 45.100 0.081 0.000 0.652 75 G HN 0.732 nan 8.290 nan 0.000 0.531 76 T N -3.626 110.992 114.554 0.106 0.000 3.092 76 T HA 0.281 4.642 4.350 0.018 0.000 0.258 76 T C 0.751 175.607 174.700 0.258 0.000 1.031 76 T CA 0.020 62.201 62.100 0.135 0.000 0.925 76 T CB 0.024 68.802 68.868 -0.150 0.000 1.036 76 T HN 0.568 nan 8.240 nan 0.000 0.544 77 W N 2.057 123.359 121.300 0.004 0.000 2.419 77 W HA 0.433 5.103 4.660 0.016 0.000 0.312 77 W C -1.263 175.223 176.519 -0.055 0.000 1.323 77 W CA -1.183 56.149 57.345 -0.022 0.000 1.293 77 W CB 0.446 29.891 29.460 -0.026 0.000 1.324 77 W HN 0.130 nan 8.180 nan 0.000 0.512 78 C N 9.582 128.416 119.300 -0.776 0.000 2.357 78 C HA 0.272 4.743 4.460 0.018 0.000 0.300 78 C C -1.724 172.466 174.990 -1.333 0.000 1.074 78 C CA -1.461 56.908 59.018 -1.081 0.000 1.566 78 C CB -0.318 26.655 27.740 -1.277 0.000 1.791 78 C HN 0.397 nan 8.230 nan 0.000 0.415 79 P HA 0.352 nan 4.420 nan 0.000 0.271 79 P C -0.940 176.115 177.300 -0.408 0.000 1.218 79 P CA 0.300 62.853 63.100 -0.912 0.000 0.780 79 P CB 1.147 32.655 31.700 -0.320 0.000 0.901 80 L N 2.449 123.462 121.223 -0.349 0.000 2.401 80 L HA 0.345 4.696 4.340 0.018 0.000 0.266 80 L C 0.512 177.309 176.870 -0.121 0.000 0.991 80 L CA -0.682 54.010 54.840 -0.246 0.000 0.818 80 L CB 1.421 43.255 42.059 -0.376 0.000 1.321 80 L HN 0.396 nan 8.230 nan 0.000 0.413 81 N N -0.105 118.541 118.700 -0.089 0.000 2.741 81 N HA -0.221 4.530 4.740 0.018 0.000 0.250 81 N C 0.847 176.405 175.510 0.079 0.000 1.115 81 N CA 0.765 53.808 53.050 -0.011 0.000 0.724 81 N CB -0.959 37.474 38.487 -0.090 0.000 1.090 81 N HN 0.641 nan 8.380 nan 0.000 0.558 82 S N -0.077 115.649 115.700 0.042 0.000 2.365 82 S HA -0.109 4.372 4.470 0.018 0.000 0.225 82 S C 1.365 176.013 174.600 0.080 0.000 1.039 82 S CA 1.070 59.312 58.200 0.071 0.000 1.033 82 S CB 0.024 63.256 63.200 0.053 0.000 0.887 82 S HN 0.423 nan 8.310 nan 0.000 0.447 83 L N 0.272 121.535 121.223 0.067 0.000 2.700 83 L HA 0.345 4.696 4.340 0.018 0.000 0.234 83 L C -0.019 176.893 176.870 0.070 0.000 1.156 83 L CA -0.425 54.445 54.840 0.050 0.000 0.946 83 L CB -0.075 41.992 42.059 0.013 0.000 1.216 83 L HN 0.198 nan 8.230 nan 0.000 0.493 84 F N 2.258 122.180 119.950 -0.046 0.000 2.571 84 F HA 0.065 4.604 4.527 0.019 0.000 0.384 84 F C 0.641 176.412 175.800 -0.049 0.000 1.058 84 F CA 0.171 58.134 58.000 -0.062 0.000 1.200 84 F CB 0.162 39.131 39.000 -0.051 0.000 1.077 84 F HN 0.000 nan 8.300 nan 0.000 0.558 85 N N 7.659 126.028 118.700 -0.551 0.000 2.679 85 N HA 0.238 4.989 4.740 0.018 0.000 0.240 85 N C -2.253 172.951 175.510 -0.511 0.000 1.537 85 N CA -1.217 51.561 53.050 -0.453 0.000 0.793 85 N CB 0.531 38.896 38.487 -0.204 0.000 1.391 85 N HN 0.200 nan 8.380 nan 0.000 0.524 86 P HA -0.075 nan 4.420 nan 0.000 0.220 86 P C 0.306 177.433 177.300 -0.288 0.000 1.148 86 P CA 1.232 64.032 63.100 -0.500 0.000 0.803 86 P CB 0.514 31.908 31.700 -0.510 0.000 0.782 87 E N -0.707 119.342 120.200 -0.250 0.000 2.474 87 E HA 0.048 4.409 4.350 0.018 0.000 0.195 87 E C -0.012 176.519 176.600 -0.116 0.000 1.039 87 E CA -0.172 56.140 56.400 -0.146 0.000 0.881 87 E CB -0.542 29.092 29.700 -0.109 0.000 0.970 87 E HN 0.199 nan 8.360 nan 0.000 0.486 88 N N 2.369 120.988 118.700 -0.136 0.000 2.727 88 N HA -0.140 4.611 4.740 0.018 0.000 0.251 88 N C -0.761 174.700 175.510 -0.081 0.000 1.040 88 N CA 0.405 53.397 53.050 -0.097 0.000 0.712 88 N CB -1.707 36.740 38.487 -0.067 0.000 0.912 88 N HN 0.208 nan 8.380 nan 0.000 0.545 89 N N 1.348 119.998 118.700 -0.084 0.000 2.492 89 N HA 0.001 4.752 4.740 0.018 0.000 0.260 89 N C 1.690 177.148 175.510 -0.086 0.000 1.215 89 N CA 0.040 53.041 53.050 -0.081 0.000 0.923 89 N CB 0.764 39.224 38.487 -0.045 0.000 1.092 89 N HN 0.487 nan 8.380 nan 0.000 0.448 90 K N 0.675 120.974 120.400 -0.169 0.000 2.044 90 K HA -0.146 4.185 4.320 0.018 0.000 0.210 90 K C 0.950 177.516 176.600 -0.056 0.000 1.049 90 K CA 1.458 57.638 56.287 -0.179 0.000 0.927 90 K CB -0.347 31.958 32.500 -0.324 0.000 0.713 90 K HN 0.250 nan 8.250 nan 0.000 0.443 91 F N 1.272 121.224 119.950 0.004 0.000 2.546 91 F HA 0.116 4.655 4.527 0.019 0.000 0.298 91 F C 1.857 177.658 175.800 0.003 0.000 1.120 91 F CA 0.916 58.921 58.000 0.007 0.000 1.456 91 F CB -0.578 38.431 39.000 0.014 0.000 1.088 91 F HN 0.521 nan 8.300 nan 0.000 0.572 92 G N -0.035 108.850 108.800 0.143 0.000 2.179 92 G HA2 -0.261 3.710 3.960 0.018 0.000 0.260 92 G HA3 -0.261 3.710 3.960 0.018 0.000 0.260 92 G C 0.478 175.411 174.900 0.054 0.000 0.977 92 G CA 0.628 45.770 45.100 0.070 0.000 0.641 92 G HN 0.653 nan 8.290 nan 0.000 0.533 93 T N -4.108 110.498 114.554 0.087 0.000 2.716 93 T HA 0.677 5.038 4.350 0.018 0.000 0.286 93 T C 1.035 175.776 174.700 0.069 0.000 1.052 93 T CA 0.969 63.115 62.100 0.075 0.000 1.024 93 T CB 1.406 70.333 68.868 0.099 0.000 1.349 93 T HN 0.933 nan 8.240 nan 0.000 0.525 94 T N -1.277 113.332 114.554 0.091 0.000 3.145 94 T HA 0.254 4.615 4.350 0.018 0.000 0.255 94 T C 0.516 175.287 174.700 0.119 0.000 1.039 94 T CA -0.101 62.058 62.100 0.099 0.000 0.928 94 T CB -0.850 68.111 68.868 0.154 0.000 1.029 94 T HN 0.755 nan 8.240 nan 0.000 0.554 95 N N 0.700 119.473 118.700 0.122 0.000 2.753 95 N HA -0.135 4.616 4.740 0.018 0.000 0.251 95 N C -0.318 175.253 175.510 0.100 0.000 1.097 95 N CA 1.349 54.470 53.050 0.117 0.000 0.786 95 N CB -1.697 36.879 38.487 0.148 0.000 1.137 95 N HN 0.943 nan 8.380 nan 0.000 0.566 96 I N -4.420 116.209 120.570 0.098 0.000 2.689 96 I HA 0.748 4.929 4.170 0.018 0.000 0.299 96 I C -0.274 175.897 176.117 0.090 0.000 1.059 96 I CA -1.202 60.147 61.300 0.083 0.000 1.055 96 I CB 2.253 40.299 38.000 0.077 0.000 1.243 96 I HN -0.258 nan 8.210 nan 0.000 0.425 97 V N 5.216 125.178 119.914 0.081 0.000 2.435 97 V HA 0.564 4.695 4.120 0.018 0.000 0.290 97 V C -0.405 175.792 176.094 0.172 0.000 1.030 97 V CA -0.400 61.977 62.300 0.129 0.000 0.881 97 V CB 1.352 33.233 31.823 0.097 0.000 0.983 97 V HN 0.996 nan 8.190 nan 0.000 0.445 98 N N 2.944 121.777 118.700 0.223 0.000 2.494 98 N HA 0.824 5.574 4.740 0.018 0.000 0.270 98 N C -0.462 175.022 175.510 -0.043 0.000 1.285 98 N CA 0.004 53.159 53.050 0.176 0.000 0.812 98 N CB 2.865 41.457 38.487 0.176 0.000 1.557 98 N HN 0.923 nan 8.380 nan 0.000 0.487 99 G N -0.216 108.320 108.800 -0.441 0.000 2.344 99 G HA2 0.229 4.200 3.960 0.018 0.000 0.282 99 G HA3 0.229 4.200 3.960 0.018 0.000 0.282 99 G C -1.997 172.251 174.900 -1.088 0.000 1.281 99 G CA -0.913 43.587 45.100 -0.998 0.000 0.877 99 G HN 0.473 nan 8.290 nan 0.000 0.494 100 L N 1.023 121.735 121.223 -0.851 0.000 2.295 100 L HA 0.695 5.046 4.340 0.018 0.000 0.285 100 L C 0.822 177.736 176.870 0.073 0.000 1.035 100 L CA -0.388 54.266 54.840 -0.310 0.000 0.806 100 L CB 1.475 43.417 42.059 -0.196 0.000 1.214 100 L HN 0.868 nan 8.230 nan 0.000 0.426 101 G N 2.404 111.402 108.800 0.330 0.000 2.533 101 G HA2 0.618 4.589 3.960 0.018 0.000 0.304 101 G HA3 0.618 4.589 3.960 0.018 0.000 0.304 101 G C -1.551 173.339 174.900 -0.016 0.000 1.263 101 G CA -0.661 44.627 45.100 0.314 0.000 0.964 101 G HN 0.489 nan 8.290 nan 0.000 0.479 102 R N 0.098 120.308 120.500 -0.483 0.000 2.460 102 R HA 0.609 4.960 4.340 0.018 0.000 0.303 102 R C -1.286 174.785 176.300 -0.380 0.000 0.968 102 R CA -0.469 55.139 56.100 -0.819 0.000 0.889 102 R CB 1.854 31.269 30.300 -1.475 0.000 1.123 102 R HN 0.276 nan 8.270 nan 0.000 0.455 103 V N 4.434 124.185 119.914 -0.272 0.000 2.376 103 V HA 0.115 4.246 4.120 0.018 0.000 0.287 103 V C -0.294 175.718 176.094 -0.137 0.000 1.015 103 V CA -0.568 61.638 62.300 -0.158 0.000 0.834 103 V CB 1.282 33.051 31.823 -0.089 0.000 1.001 103 V HN 0.981 nan 8.190 nan 0.000 0.428 104 D N 4.393 124.718 120.400 -0.124 0.000 2.692 104 D HA -0.194 4.457 4.640 0.018 0.000 0.233 104 D C 1.343 177.589 176.300 -0.091 0.000 1.172 104 D CA 2.198 56.143 54.000 -0.092 0.000 0.636 104 D CB -0.987 39.775 40.800 -0.063 0.000 1.028 104 D HN 1.419 nan 8.370 nan 0.000 0.419 105 G N -0.439 108.271 108.800 -0.150 0.000 2.253 105 G HA2 -0.367 3.604 3.960 0.018 0.000 0.251 105 G HA3 -0.367 3.604 3.960 0.018 0.000 0.251 105 G C 0.465 175.276 174.900 -0.147 0.000 0.998 105 G CA 0.453 45.473 45.100 -0.134 0.000 0.621 105 G HN 0.588 nan 8.290 nan 0.000 0.524 106 K N 0.329 120.654 120.400 -0.125 0.000 2.276 106 K HA 0.384 4.715 4.320 0.018 0.000 0.285 106 K C -0.285 176.247 176.600 -0.112 0.000 1.062 106 K CA -0.764 55.501 56.287 -0.038 0.000 0.918 106 K CB 0.419 32.935 32.500 0.026 0.000 1.055 106 K HN 0.276 nan 8.250 nan 0.000 0.477 107 W N 3.726 125.068 121.300 0.069 0.000 2.216 107 W HA 0.214 4.883 4.660 0.015 0.000 0.326 107 W C 0.151 176.716 176.519 0.076 0.000 1.319 107 W CA -0.354 57.029 57.345 0.063 0.000 1.213 107 W CB 0.701 30.197 29.460 0.060 0.000 1.171 107 W HN 0.211 nan 8.180 nan 0.000 0.557 108 V N 1.169 121.272 119.914 0.315 0.000 3.049 108 V HA 0.460 4.591 4.120 0.018 0.000 0.309 108 V C -1.489 174.747 176.094 0.236 0.000 1.148 108 V CA -1.755 60.688 62.300 0.239 0.000 0.990 108 V CB 1.381 33.296 31.823 0.153 0.000 1.039 108 V HN 0.451 nan 8.190 nan 0.000 0.430 109 Y N 2.727 123.110 120.300 0.139 0.000 2.316 109 Y HA 0.737 5.298 4.550 0.018 0.000 0.331 109 Y C -0.042 175.903 175.900 0.074 0.000 1.083 109 Y CA -0.151 58.008 58.100 0.099 0.000 1.206 109 Y CB 1.186 39.679 38.460 0.055 0.000 1.195 109 Y HN 0.672 nan 8.280 nan 0.000 0.497 110 I N 6.112 126.662 120.570 -0.034 0.000 2.433 110 I HA 0.390 4.571 4.170 0.018 0.000 0.292 110 I C -1.240 174.930 176.117 0.087 0.000 1.001 110 I CA -0.921 60.428 61.300 0.080 0.000 1.119 110 I CB 1.755 39.831 38.000 0.126 0.000 1.289 110 I HN 0.237 nan 8.210 nan 0.000 0.438 111 V N 5.308 125.206 119.914 -0.027 0.000 2.483 111 V HA 0.725 4.856 4.120 0.018 0.000 0.297 111 V C -0.130 175.929 176.094 -0.059 0.000 1.027 111 V CA -0.550 61.688 62.300 -0.103 0.000 0.855 111 V CB 1.543 33.085 31.823 -0.469 0.000 0.995 111 V HN 0.801 nan 8.190 nan 0.000 0.424 112 A N 3.285 126.104 122.820 -0.001 0.000 2.318 112 A HA 0.765 5.096 4.320 0.018 0.000 0.317 112 A C 0.143 177.742 177.584 0.025 0.000 1.159 112 A CA -0.482 51.557 52.037 0.004 0.000 0.799 112 A CB 1.133 20.096 19.000 -0.061 0.000 1.194 112 A HN 0.727 nan 8.150 nan 0.000 0.479 113 S N 1.795 117.525 115.700 0.051 0.000 2.533 113 S HA 0.094 4.575 4.470 0.018 0.000 0.282 113 S C -0.028 174.578 174.600 0.011 0.000 1.304 113 S CA -0.109 58.124 58.200 0.056 0.000 1.063 113 S CB 0.509 63.758 63.200 0.083 0.000 0.881 113 S HN 0.692 nan 8.310 nan 0.000 0.493 114 D N 2.449 122.863 120.400 0.022 0.000 2.402 114 D HA 0.043 4.694 4.640 0.018 0.000 0.235 114 D C 0.833 177.121 176.300 -0.019 0.000 1.226 114 D CA -0.374 53.620 54.000 -0.011 0.000 0.918 114 D CB 0.034 40.835 40.800 0.001 0.000 1.043 114 D HN 0.545 nan 8.370 nan 0.000 0.506 115 N N 3.049 121.720 118.700 -0.049 0.000 2.521 115 N HA -0.105 4.646 4.740 0.018 0.000 0.188 115 N C 0.926 176.396 175.510 -0.066 0.000 1.146 115 N CA 0.278 53.299 53.050 -0.048 0.000 0.893 115 N CB -0.013 38.433 38.487 -0.068 0.000 0.975 115 N HN 0.324 nan 8.380 nan 0.000 0.451 116 K N 0.162 120.505 120.400 -0.095 0.000 2.217 116 K HA 0.044 4.375 4.320 0.018 0.000 0.202 116 K C -0.072 176.418 176.600 -0.183 0.000 1.051 116 K CA 0.791 56.996 56.287 -0.136 0.000 0.952 116 K CB 0.122 32.524 32.500 -0.164 0.000 0.736 116 K HN 0.269 nan 8.250 nan 0.000 0.453 117 K N 0.792 121.105 120.400 -0.144 0.000 2.425 117 K HA 0.283 4.614 4.320 0.018 0.000 0.259 117 K C -0.469 176.172 176.600 0.068 0.000 0.978 117 K CA -0.246 55.965 56.287 -0.127 0.000 0.883 117 K CB 1.294 33.732 32.500 -0.104 0.000 1.110 117 K HN -0.036 nan 8.250 nan 0.000 0.436 118 M N 2.064 121.738 119.600 0.122 0.000 2.210 118 M HA -0.344 4.147 4.480 0.018 0.000 0.198 118 M C 0.217 176.567 176.300 0.083 0.000 0.319 118 M CA 0.964 56.343 55.300 0.132 0.000 0.399 118 M CB -1.610 31.096 32.600 0.176 0.000 1.227 118 M HN 0.979 nan 8.290 nan 0.000 0.931 119 A N -1.321 121.529 122.820 0.050 0.000 2.783 119 A HA 0.061 4.392 4.320 0.018 0.000 0.292 119 A C 1.517 179.130 177.584 0.049 0.000 1.495 119 A CA 1.345 53.404 52.037 0.036 0.000 0.787 119 A CB -2.204 16.820 19.000 0.040 0.000 1.017 119 A HN 2.343 nan 8.150 nan 0.000 0.516 120 G N -2.917 105.919 108.800 0.061 0.000 2.176 120 G HA2 0.181 4.152 3.960 0.018 0.000 0.252 120 G HA3 0.181 4.152 3.960 0.018 0.000 0.252 120 G C 0.851 175.838 174.900 0.145 0.000 1.024 120 G CA 1.060 46.216 45.100 0.093 0.000 0.755 120 G HN 2.542 nan 8.290 nan 0.000 0.507 121 A N -0.532 122.365 122.820 0.127 0.000 2.466 121 A HA 0.461 4.792 4.320 0.018 0.000 0.238 121 A C 0.584 178.344 177.584 0.292 0.000 1.074 121 A CA 0.017 52.129 52.037 0.125 0.000 0.774 121 A CB 0.221 19.255 19.000 0.057 0.000 1.015 121 A HN 0.712 nan 8.150 nan 0.000 0.498 122 W N 2.176 123.507 121.300 0.050 0.000 2.469 122 W HA 0.393 5.064 4.660 0.018 0.000 0.321 122 W C 0.311 176.858 176.519 0.047 0.000 1.415 122 W CA -0.259 57.127 57.345 0.069 0.000 1.308 122 W CB -0.639 28.872 29.460 0.085 0.000 1.368 122 W HN 0.587 nan 8.180 nan 0.000 0.546 123 V N 2.354 122.415 119.914 0.245 0.000 2.994 123 V HA 0.649 4.780 4.120 0.018 0.000 0.318 123 V C -2.411 173.739 176.094 0.093 0.000 1.085 123 V CA -3.723 58.665 62.300 0.147 0.000 0.998 123 V CB 1.393 33.286 31.823 0.116 0.000 1.063 123 V HN 0.172 nan 8.190 nan 0.000 0.447 124 P HA 0.259 nan 4.420 nan 0.000 0.261 124 P C 1.011 178.295 177.300 -0.026 0.000 1.173 124 P CA 2.106 65.214 63.100 0.012 0.000 0.760 124 P CB 0.551 32.245 31.700 -0.009 0.000 0.783 125 G N 2.373 111.156 108.800 -0.028 0.000 2.268 125 G HA2 -0.344 3.627 3.960 0.018 0.000 0.240 125 G HA3 -0.344 3.627 3.960 0.018 0.000 0.240 125 G C 1.233 176.187 174.900 0.091 0.000 1.010 125 G CA 0.451 45.529 45.100 -0.035 0.000 0.618 125 G HN 0.554 nan 8.290 nan 0.000 0.516 126 Q N 0.564 120.395 119.800 0.051 0.000 2.084 126 Q HA 0.096 4.447 4.340 0.018 0.000 0.202 126 Q C 2.947 178.936 176.000 -0.019 0.000 0.978 126 Q CA 2.464 58.296 55.803 0.048 0.000 0.844 126 Q CB -0.365 28.386 28.738 0.021 0.000 0.898 126 Q HN 1.042 nan 8.270 nan 0.000 0.426 127 A N 0.838 123.597 122.820 -0.102 0.000 1.892 127 A HA -0.286 4.045 4.320 0.018 0.000 0.218 127 A C 1.904 179.435 177.584 -0.088 0.000 1.188 127 A CA 1.979 53.909 52.037 -0.178 0.000 0.631 127 A CB -0.859 18.014 19.000 -0.213 0.000 0.822 127 A HN 0.549 nan 8.150 nan 0.000 0.447 128 E N 0.497 120.696 120.200 -0.001 0.000 2.077 128 E HA -0.217 4.144 4.350 0.018 0.000 0.193 128 E C 1.945 178.533 176.600 -0.020 0.000 0.989 128 E CA 1.689 58.105 56.400 0.028 0.000 0.800 128 E CB -0.390 29.408 29.700 0.164 0.000 0.746 128 E HN 0.552 nan 8.360 nan 0.000 0.452 129 N N 0.213 118.963 118.700 0.084 0.000 2.069 129 N HA -0.151 4.600 4.740 0.018 0.000 0.191 129 N C 1.888 177.354 175.510 -0.073 0.000 1.031 129 N CA 1.442 54.466 53.050 -0.043 0.000 0.852 129 N CB -0.333 38.260 38.487 0.177 0.000 1.018 129 N HN 0.296 nan 8.380 nan 0.000 0.423 130 L N 0.307 121.509 121.223 -0.035 0.000 2.083 130 L HA -0.099 4.252 4.340 0.018 0.000 0.209 130 L C 2.339 179.167 176.870 -0.071 0.000 1.083 130 L CA 0.711 55.535 54.840 -0.028 0.000 0.752 130 L CB -0.297 41.775 42.059 0.022 0.000 0.899 130 L HN 0.163 nan 8.230 nan 0.000 0.433 131 I N -0.527 119.986 120.570 -0.095 0.000 2.226 131 I HA -0.294 3.887 4.170 0.018 0.000 0.245 131 I C 2.666 178.701 176.117 -0.136 0.000 1.100 131 I CA 1.234 62.469 61.300 -0.108 0.000 1.374 131 I CB -0.333 37.602 38.000 -0.108 0.000 1.057 131 I HN 0.197 nan 8.210 nan 0.000 0.413 132 R N -0.047 120.358 120.500 -0.158 0.000 2.127 132 R HA -0.173 4.178 4.340 0.018 0.000 0.238 132 R C 2.353 178.506 176.300 -0.245 0.000 1.134 132 R CA 1.612 57.607 56.100 -0.175 0.000 0.975 132 R CB -0.719 29.454 30.300 -0.211 0.000 0.865 132 R HN 0.460 nan 8.270 nan 0.000 0.447 133 C N 0.036 119.150 119.300 -0.309 0.000 2.489 133 C HA -0.068 4.403 4.460 0.018 0.000 0.279 133 C C 3.140 177.760 174.990 -0.616 0.000 1.266 133 C CA 1.167 59.781 59.018 -0.674 0.000 1.707 133 C CB -0.846 26.685 27.740 -0.348 0.000 2.059 133 C HN 0.595 nan 8.230 nan 0.000 0.481 134 S N 1.175 116.707 115.700 -0.280 0.000 2.402 134 S HA -0.171 4.310 4.470 0.018 0.000 0.229 134 S C 1.259 175.767 174.600 -0.153 0.000 1.021 134 S CA 1.790 59.893 58.200 -0.162 0.000 0.974 134 S CB -0.547 62.630 63.200 -0.039 0.000 0.800 134 S HN 0.511 nan 8.310 nan 0.000 0.484 135 D N 2.534 122.841 120.400 -0.154 0.000 2.097 135 D HA 0.036 4.688 4.640 0.018 0.000 0.195 135 D C 2.339 178.583 176.300 -0.093 0.000 0.989 135 D CA 1.572 55.507 54.000 -0.107 0.000 0.827 135 D CB -0.782 39.961 40.800 -0.095 0.000 0.966 135 D HN 0.518 nan 8.370 nan 0.000 0.456 136 A N 1.075 123.812 122.820 -0.138 0.000 1.865 136 A HA -0.125 4.206 4.320 0.018 0.000 0.217 136 A C 2.339 179.914 177.584 -0.014 0.000 1.191 136 A CA 2.716 54.741 52.037 -0.019 0.000 0.623 136 A CB -0.992 18.027 19.000 0.031 0.000 0.826 136 A HN 0.246 nan 8.150 nan 0.000 0.444 137 A N -0.143 122.597 122.820 -0.133 0.000 1.892 137 A HA -0.244 4.087 4.320 0.018 0.000 0.218 137 A C 2.160 179.729 177.584 -0.026 0.000 1.188 137 A CA 2.336 54.354 52.037 -0.032 0.000 0.631 137 A CB -0.578 18.387 19.000 -0.058 0.000 0.822 137 A HN 0.619 nan 8.150 nan 0.000 0.447 138 K N -0.887 119.483 120.400 -0.049 0.000 2.009 138 K HA -0.159 4.172 4.320 0.018 0.000 0.210 138 K C 2.111 178.714 176.600 0.005 0.000 1.049 138 K CA 1.986 58.252 56.287 -0.034 0.000 0.929 138 K CB -0.292 32.187 32.500 -0.035 0.000 0.714 138 K HN 0.491 nan 8.250 nan 0.000 0.440 139 M N -0.082 119.521 119.600 0.004 0.000 2.213 139 M HA -0.118 4.373 4.480 0.018 0.000 0.263 139 M C 2.046 178.360 176.300 0.022 0.000 1.062 139 M CA 1.533 56.840 55.300 0.012 0.000 1.105 139 M CB 0.002 32.605 32.600 0.005 0.000 1.385 139 M HN 0.240 nan 8.290 nan 0.000 0.417 140 M N -2.171 117.450 119.600 0.037 0.000 2.502 140 M HA 0.015 4.506 4.480 0.018 0.000 0.243 140 M C 0.064 176.421 176.300 0.095 0.000 1.130 140 M CA 0.315 55.626 55.300 0.018 0.000 1.055 140 M CB -0.232 32.385 32.600 0.027 0.000 1.457 140 M HN 0.255 nan 8.290 nan 0.000 0.488 141 H N 0.506 119.574 119.070 -0.002 0.000 2.756 141 H HA -0.137 4.430 4.556 0.018 0.000 0.315 141 H C -1.168 174.191 175.328 0.053 0.000 1.210 141 H CA 0.096 56.156 56.048 0.019 0.000 1.150 141 H CB -1.050 28.715 29.762 0.006 0.000 1.463 141 H HN 0.220 nan 8.280 nan 0.000 0.427 142 L N 1.432 122.696 121.223 0.067 0.000 2.317 142 L HA 0.532 4.883 4.340 0.018 0.000 0.281 142 L C -2.125 174.803 176.870 0.097 0.000 1.024 142 L CA -1.902 53.010 54.840 0.121 0.000 0.810 142 L CB 1.185 43.346 42.059 0.171 0.000 1.240 142 L HN -0.047 nan 8.230 nan 0.000 0.427 143 P HA 0.091 nan 4.420 nan 0.000 0.266 143 P C -1.343 176.047 177.300 0.151 0.000 1.195 143 P CA -0.126 63.041 63.100 0.113 0.000 0.768 143 P CB 0.517 32.293 31.700 0.126 0.000 0.838 144 L N 5.101 126.408 121.223 0.139 0.000 2.296 144 L HA 0.459 4.810 4.340 0.018 0.000 0.286 144 L C -1.091 175.887 176.870 0.180 0.000 1.023 144 L CA -0.252 54.688 54.840 0.167 0.000 0.812 144 L CB 0.522 42.662 42.059 0.135 0.000 1.223 144 L HN 0.165 nan 8.230 nan 0.000 0.421 145 I N 5.780 126.442 120.570 0.153 0.000 2.362 145 I HA 0.259 4.440 4.170 0.018 0.000 0.289 145 I C -0.913 175.267 176.117 0.106 0.000 0.994 145 I CA -0.465 60.925 61.300 0.149 0.000 1.158 145 I CB 1.087 39.153 38.000 0.110 0.000 1.315 145 I HN 0.527 nan 8.210 nan 0.000 0.451 146 Y N 5.842 126.212 120.300 0.117 0.000 2.331 146 Y HA 0.419 4.980 4.550 0.018 0.000 0.338 146 Y C 0.213 176.183 175.900 0.115 0.000 0.976 146 Y CA -0.429 57.742 58.100 0.119 0.000 1.137 146 Y CB 1.597 40.134 38.460 0.129 0.000 1.172 146 Y HN 0.351 nan 8.280 nan 0.000 0.478 147 L N 6.312 127.673 121.223 0.230 0.000 2.352 147 L HA 0.280 4.631 4.340 0.018 0.000 0.272 147 L C -0.770 176.264 176.870 0.274 0.000 1.109 147 L CA -0.404 54.589 54.840 0.256 0.000 0.952 147 L CB 0.138 42.260 42.059 0.106 0.000 1.314 147 L HN 0.426 nan 8.230 nan 0.000 0.427 148 L N 3.603 125.037 121.223 0.352 0.000 2.292 148 L HA 0.415 4.766 4.340 0.018 0.000 0.284 148 L C 0.010 177.048 176.870 0.281 0.000 1.065 148 L CA 0.433 55.440 54.840 0.277 0.000 0.806 148 L CB 0.751 42.938 42.059 0.214 0.000 1.175 148 L HN 0.413 nan 8.230 nan 0.000 0.431 149 N N 4.133 122.938 118.700 0.175 0.000 2.732 149 N HA 0.135 4.886 4.740 0.018 0.000 0.235 149 N C -1.958 173.613 175.510 0.101 0.000 1.466 149 N CA -0.264 52.863 53.050 0.128 0.000 0.751 149 N CB 0.748 39.263 38.487 0.047 0.000 1.317 149 N HN 0.572 nan 8.380 nan 0.000 0.525 150 C N 2.171 121.541 119.300 0.117 0.000 2.322 150 C HA 0.502 4.973 4.460 0.018 0.000 0.324 150 C C 1.592 176.621 174.990 0.065 0.000 1.249 150 C CA -0.396 58.697 59.018 0.125 0.000 1.453 150 C CB -0.255 27.605 27.740 0.200 0.000 2.145 150 C HN 0.614 nan 8.230 nan 0.000 0.466 151 S N 4.182 119.893 115.700 0.019 0.000 2.671 151 S HA 0.465 4.946 4.470 0.018 0.000 0.220 151 S C 1.044 175.523 174.600 -0.201 0.000 0.951 151 S CA 0.562 58.735 58.200 -0.044 0.000 0.932 151 S CB -0.525 62.668 63.200 -0.012 0.000 0.777 151 S HN 2.211 nan 8.310 nan 0.000 0.508 152 G N 1.054 109.645 108.800 -0.348 0.000 2.598 152 G HA2 -0.231 3.740 3.960 0.018 0.000 0.244 152 G HA3 -0.231 3.740 3.960 0.018 0.000 0.244 152 G C -0.333 174.019 174.900 -0.914 0.000 1.302 152 G CA -0.569 43.988 45.100 -0.906 0.000 0.903 152 G HN 0.893 nan 8.290 nan 0.000 0.575 153 V N 1.640 120.985 119.914 -0.948 0.000 2.583 153 V HA 0.125 4.256 4.120 0.018 0.000 0.302 153 V C 1.312 177.097 176.094 -0.515 0.000 1.033 153 V CA 1.370 63.400 62.300 -0.450 0.000 1.194 153 V CB 1.059 32.697 31.823 -0.308 0.000 0.879 153 V HN 0.723 nan 8.190 nan 0.000 0.482 154 E N 4.562 124.653 120.200 -0.182 0.000 2.159 154 E HA 0.028 4.389 4.350 0.018 0.000 0.272 154 E C 0.357 176.889 176.600 -0.114 0.000 1.138 154 E CA -0.324 55.991 56.400 -0.141 0.000 0.915 154 E CB 0.221 29.941 29.700 0.033 0.000 1.028 154 E HN 0.559 nan 8.360 nan 0.000 0.423 155 F N 5.387 125.357 119.950 0.033 0.000 2.063 155 F HA -0.204 4.334 4.527 0.019 0.000 0.298 155 F C -0.524 175.291 175.800 0.025 0.000 1.109 155 F CA 1.181 59.191 58.000 0.017 0.000 1.212 155 F CB -1.707 37.293 39.000 0.000 0.000 0.973 155 F HN 0.579 nan 8.300 nan 0.000 0.480 156 P HA -0.117 nan 4.420 nan 0.000 0.219 156 P C 0.581 177.935 177.300 0.089 0.000 1.146 156 P CA 1.408 64.579 63.100 0.118 0.000 0.808 156 P CB 0.016 31.768 31.700 0.085 0.000 0.779 157 N N -0.796 117.957 118.700 0.088 0.000 2.273 157 N HA 0.014 4.765 4.740 0.018 0.000 0.231 157 N C 1.350 176.925 175.510 0.107 0.000 1.134 157 N CA 0.077 53.175 53.050 0.080 0.000 0.856 157 N CB 0.149 38.676 38.487 0.067 0.000 1.068 157 N HN 0.240 nan 8.380 nan 0.000 0.510 158 Q N 1.144 121.013 119.800 0.115 0.000 2.152 158 Q HA -0.195 4.155 4.340 0.018 0.000 0.206 158 Q C 1.132 177.250 176.000 0.197 0.000 0.985 158 Q CA 1.945 57.837 55.803 0.148 0.000 0.863 158 Q CB -0.569 28.232 28.738 0.106 0.000 0.904 158 Q HN 0.316 nan 8.270 nan 0.000 0.422 159 D N 0.608 121.095 120.400 0.145 0.000 2.263 159 D HA -0.197 4.454 4.640 0.018 0.000 0.208 159 D C 1.168 177.540 176.300 0.119 0.000 0.971 159 D CA 1.137 55.220 54.000 0.139 0.000 0.867 159 D CB -0.076 40.779 40.800 0.093 0.000 0.929 159 D HN 0.469 nan 8.370 nan 0.000 0.492 160 K N 0.092 120.558 120.400 0.109 0.000 2.354 160 K HA 0.098 4.429 4.320 0.018 0.000 0.194 160 K C 1.741 178.394 176.600 0.088 0.000 1.038 160 K CA 0.371 56.703 56.287 0.076 0.000 1.052 160 K CB 1.458 33.989 32.500 0.051 0.000 0.861 160 K HN 0.182 nan 8.250 nan 0.000 0.535 161 V N -2.886 117.125 119.914 0.161 0.000 3.497 161 V HA 0.122 4.253 4.120 0.018 0.000 0.272 161 V C 1.489 177.773 176.094 0.317 0.000 1.474 161 V CA -0.238 62.186 62.300 0.207 0.000 1.025 161 V CB -0.376 31.626 31.823 0.300 0.000 0.820 161 V HN 0.159 nan 8.190 nan 0.000 0.437 162 Y N 3.136 123.562 120.300 0.211 0.000 2.266 162 Y HA 0.556 5.117 4.550 0.018 0.000 0.294 162 Y C -1.095 174.893 175.900 0.147 0.000 1.127 162 Y CA 0.418 58.669 58.100 0.251 0.000 1.140 162 Y CB -0.557 38.016 38.460 0.189 0.000 1.071 162 Y HN 0.362 nan 8.280 nan 0.000 0.525 163 P HA 0.221 nan 4.420 nan 0.000 0.310 163 P C -1.014 176.173 177.300 -0.188 0.000 1.309 163 P CA -0.310 62.598 63.100 -0.320 0.000 0.769 163 P CB 1.122 32.812 31.700 -0.017 0.000 1.327 164 N N -1.567 117.039 118.700 -0.157 0.000 5.702 164 N HA -0.117 4.634 4.740 0.018 0.000 0.387 164 N C 1.196 176.617 175.510 -0.147 0.000 1.421 164 N CA 0.154 53.133 53.050 -0.118 0.000 2.374 164 N CB -0.332 38.107 38.487 -0.081 0.000 0.610 164 N HN 0.426 nan 8.380 nan 0.000 0.619 165 R N 1.265 121.687 120.500 -0.131 0.000 2.105 165 R HA -0.082 4.269 4.340 0.018 0.000 0.239 165 R C 0.555 176.757 176.300 -0.163 0.000 1.135 165 R CA 1.490 57.498 56.100 -0.153 0.000 0.967 165 R CB -0.062 30.161 30.300 -0.128 0.000 0.861 165 R HN 0.352 nan 8.270 nan 0.000 0.442 166 R N 0.546 120.962 120.500 -0.141 0.000 2.903 166 R HA 0.210 4.561 4.340 0.018 0.000 0.363 166 R C 0.101 176.308 176.300 -0.156 0.000 1.161 166 R CA -0.388 55.626 56.100 -0.144 0.000 1.109 166 R CB 1.550 31.785 30.300 -0.109 0.000 1.399 166 R HN 0.136 nan 8.270 nan 0.000 0.587 167 G N -1.026 107.660 108.800 -0.190 0.000 2.641 167 G HA2 0.277 4.248 3.960 0.018 0.000 0.239 167 G HA3 0.277 4.248 3.960 0.018 0.000 0.239 167 G C 0.912 175.601 174.900 -0.353 0.000 1.402 167 G CA -0.196 44.778 45.100 -0.211 0.000 1.046 167 G HN 0.209 nan 8.290 nan 0.000 0.565 168 G N -0.739 107.800 108.800 -0.434 0.000 2.509 168 G HA2 0.151 4.122 3.960 0.018 0.000 0.218 168 G HA3 0.151 4.122 3.960 0.018 0.000 0.218 168 G C 1.474 175.836 174.900 -0.897 0.000 1.124 168 G CA 1.345 45.852 45.100 -0.989 0.000 0.776 168 G HN 0.877 nan 8.290 nan 0.000 0.547 169 G N 0.065 108.593 108.800 -0.454 0.000 2.572 169 G HA2 -0.001 3.970 3.960 0.018 0.000 0.216 169 G HA3 -0.001 3.970 3.960 0.018 0.000 0.216 169 G C 1.702 176.325 174.900 -0.461 0.000 1.133 169 G CA 1.355 46.230 45.100 -0.374 0.000 0.791 169 G HN 0.344 nan 8.290 nan 0.000 0.538 170 T N 2.218 116.528 114.554 -0.406 0.000 2.708 170 T HA -0.083 4.278 4.350 0.018 0.000 0.266 170 T C 0.122 174.681 174.700 -0.235 0.000 1.037 170 T CA 1.365 63.330 62.100 -0.224 0.000 1.146 170 T CB -1.019 67.716 68.868 -0.223 0.000 0.865 170 T HN 0.214 nan 8.240 nan 0.000 0.435 171 P HA -0.087 nan 4.420 nan 0.000 0.218 171 P C 0.874 178.070 177.300 -0.174 0.000 1.146 171 P CA 1.014 63.935 63.100 -0.297 0.000 0.820 171 P CB -0.302 31.194 31.700 -0.339 0.000 0.778 172 F N -2.641 117.251 119.950 -0.096 0.000 2.206 172 F HA -0.005 4.533 4.527 0.018 0.000 0.298 172 F C 2.107 177.815 175.800 -0.154 0.000 1.090 172 F CA 0.516 58.430 58.000 -0.144 0.000 1.323 172 F CB -1.874 37.020 39.000 -0.175 0.000 1.028 172 F HN -0.126 nan 8.300 nan 0.000 0.492 173 F N 0.574 120.547 119.950 0.038 0.000 2.113 173 F HA -0.105 4.433 4.527 0.018 0.000 0.297 173 F C 2.418 178.214 175.800 -0.007 0.000 1.103 173 F CA 0.984 58.988 58.000 0.006 0.000 1.248 173 F CB -0.430 38.547 39.000 -0.038 0.000 0.999 173 F HN -0.249 nan 8.300 nan 0.000 0.475 174 R N 0.584 121.171 120.500 0.144 0.000 2.105 174 R HA -0.162 4.189 4.340 0.018 0.000 0.239 174 R C 1.670 178.010 176.300 0.067 0.000 1.135 174 R CA 1.435 57.577 56.100 0.070 0.000 0.967 174 R CB -1.688 28.625 30.300 0.021 0.000 0.861 174 R HN 0.465 nan 8.270 nan 0.000 0.442 175 N N 0.112 118.861 118.700 0.081 0.000 2.188 175 N HA -0.084 4.667 4.740 0.018 0.000 0.184 175 N C 1.514 177.050 175.510 0.043 0.000 1.018 175 N CA 1.139 54.236 53.050 0.079 0.000 0.858 175 N CB -0.004 38.536 38.487 0.088 0.000 0.989 175 N HN 0.086 nan 8.380 nan 0.000 0.426 176 S N 0.528 116.247 115.700 0.031 0.000 2.406 176 S HA -0.118 4.363 4.470 0.018 0.000 0.228 176 S C 1.745 176.364 174.600 0.031 0.000 1.020 176 S CA 0.656 58.862 58.200 0.011 0.000 0.965 176 S CB -0.043 63.146 63.200 -0.018 0.000 0.798 176 S HN 0.375 nan 8.310 nan 0.000 0.488 177 E N 1.295 121.524 120.200 0.050 0.000 2.047 177 E HA -0.092 4.269 4.350 0.018 0.000 0.191 177 E C 1.939 178.551 176.600 0.019 0.000 0.987 177 E CA 0.740 57.164 56.400 0.041 0.000 0.799 177 E CB -0.150 29.578 29.700 0.046 0.000 0.752 177 E HN 0.400 nan 8.360 nan 0.000 0.449 178 L N 0.763 121.993 121.223 0.012 0.000 1.990 178 L HA -0.257 4.094 4.340 0.018 0.000 0.213 178 L C 2.344 179.203 176.870 -0.019 0.000 1.072 178 L CA 1.865 56.695 54.840 -0.016 0.000 0.755 178 L CB -0.709 41.349 42.059 -0.002 0.000 0.889 178 L HN 0.214 nan 8.230 nan 0.000 0.432 179 N N -0.639 118.063 118.700 0.004 0.000 2.061 179 N HA -0.247 4.504 4.740 0.018 0.000 0.193 179 N C 1.893 177.411 175.510 0.014 0.000 1.030 179 N CA 1.375 54.429 53.050 0.007 0.000 0.856 179 N CB -0.081 38.410 38.487 0.006 0.000 1.023 179 N HN 0.348 nan 8.380 nan 0.000 0.424 180 Q N 0.030 119.841 119.800 0.018 0.000 2.167 180 Q HA -0.012 4.339 4.340 0.018 0.000 0.202 180 Q C 1.614 177.637 176.000 0.039 0.000 0.970 180 Q CA 0.740 56.559 55.803 0.027 0.000 0.855 180 Q CB 0.052 28.807 28.738 0.028 0.000 0.911 180 Q HN 0.436 nan 8.270 nan 0.000 0.438 181 L N -1.054 120.190 121.223 0.035 0.000 2.552 181 L HA 0.053 4.404 4.340 0.018 0.000 0.227 181 L C 1.103 178.046 176.870 0.121 0.000 1.146 181 L CA 0.567 55.448 54.840 0.069 0.000 0.858 181 L CB -0.050 42.036 42.059 0.045 0.000 0.969 181 L HN 0.463 nan 8.230 nan 0.000 0.451 182 G N 0.623 109.459 108.800 0.059 0.000 2.144 182 G HA2 -0.248 3.723 3.960 0.018 0.000 0.218 182 G HA3 -0.248 3.723 3.960 0.018 0.000 0.218 182 G C 0.057 174.956 174.900 -0.001 0.000 0.988 182 G CA -0.405 44.751 45.100 0.094 0.000 0.659 182 G HN 0.252 nan 8.290 nan 0.000 0.522 183 I N 2.954 123.428 120.570 -0.160 0.000 2.312 183 I HA 0.355 4.536 4.170 0.018 0.000 0.290 183 I C -1.796 174.288 176.117 -0.056 0.000 1.008 183 I CA -2.482 58.680 61.300 -0.230 0.000 1.226 183 I CB 1.796 39.588 38.000 -0.346 0.000 1.371 183 I HN -0.096 nan 8.210 nan 0.000 0.468 184 P HA 0.196 nan 4.420 nan 0.000 0.278 184 P C -0.835 176.506 177.300 0.067 0.000 1.238 184 P CA -0.240 62.888 63.100 0.047 0.000 0.794 184 P CB 1.576 33.324 31.700 0.080 0.000 0.955 185 V N 4.443 124.404 119.914 0.077 0.000 2.448 185 V HA 0.416 4.547 4.120 0.018 0.000 0.295 185 V C 0.392 176.549 176.094 0.105 0.000 1.025 185 V CA -0.533 61.842 62.300 0.124 0.000 0.859 185 V CB 1.433 33.344 31.823 0.146 0.000 0.988 185 V HN 0.392 nan 8.190 nan 0.000 0.431 186 I N 4.663 125.313 120.570 0.132 0.000 2.406 186 I HA 0.539 4.720 4.170 0.018 0.000 0.290 186 I C -0.596 175.598 176.117 0.127 0.000 0.999 186 I CA -0.790 60.559 61.300 0.082 0.000 1.124 186 I CB 2.099 40.140 38.000 0.069 0.000 1.289 186 I HN 0.401 nan 8.210 nan 0.000 0.441 187 V N 5.859 125.814 119.914 0.068 0.000 2.448 187 V HA 0.722 4.853 4.120 0.018 0.000 0.295 187 V C 0.211 176.306 176.094 0.002 0.000 1.025 187 V CA -0.240 62.115 62.300 0.093 0.000 0.859 187 V CB 1.688 33.549 31.823 0.063 0.000 0.988 187 V HN 0.819 nan 8.190 nan 0.000 0.431 188 G N 6.937 115.751 108.800 0.023 0.000 2.327 188 G HA2 0.536 4.507 3.960 0.018 0.000 0.302 188 G HA3 0.536 4.507 3.960 0.018 0.000 0.302 188 G C -0.503 174.261 174.900 -0.228 0.000 1.113 188 G CA -0.469 44.540 45.100 -0.151 0.000 0.921 188 G HN 0.749 nan 8.290 nan 0.000 0.425 189 I N 2.483 122.833 120.570 -0.367 0.000 2.312 189 I HA 0.286 4.467 4.170 0.018 0.000 0.291 189 I C -0.664 175.225 176.117 -0.381 0.000 1.031 189 I CA -0.470 60.674 61.300 -0.260 0.000 1.293 189 I CB 0.638 38.490 38.000 -0.247 0.000 1.403 189 I HN 0.377 nan 8.210 nan 0.000 0.484 190 Y N 3.894 124.178 120.300 -0.026 0.000 2.485 190 Y HA 0.671 5.232 4.550 0.018 0.000 0.345 190 Y C 0.976 176.840 175.900 -0.061 0.000 0.998 190 Y CA -0.386 57.676 58.100 -0.064 0.000 1.059 190 Y CB 1.726 40.137 38.460 -0.082 0.000 1.234 190 Y HN 0.799 nan 8.280 nan 0.000 0.461 191 G N 0.905 109.733 108.800 0.048 0.000 2.581 191 G HA2 -0.251 3.720 3.960 0.018 0.000 0.291 191 G HA3 -0.251 3.720 3.960 0.018 0.000 0.291 191 G C -0.477 174.461 174.900 0.063 0.000 1.277 191 G CA -0.056 45.059 45.100 0.025 0.000 0.959 191 G HN 0.648 nan 8.290 nan 0.000 0.554 192 T N 1.609 116.200 114.554 0.062 0.000 2.743 192 T HA 0.545 4.906 4.350 0.018 0.000 0.293 192 T C 0.082 174.828 174.700 0.077 0.000 0.945 192 T CA 0.001 62.145 62.100 0.073 0.000 1.030 192 T CB 0.668 69.572 68.868 0.060 0.000 0.912 192 T HN 0.600 nan 8.240 nan 0.000 0.483 193 N N 4.460 123.216 118.700 0.092 0.000 2.804 193 N HA 0.318 5.069 4.740 0.018 0.000 0.251 193 N C -2.852 172.699 175.510 0.068 0.000 1.250 193 N CA -1.230 51.872 53.050 0.087 0.000 0.820 193 N CB 1.660 40.215 38.487 0.113 0.000 1.156 193 N HN 0.339 nan 8.380 nan 0.000 0.512 194 P HA 0.406 nan 4.420 nan 0.000 0.287 194 P C 0.356 177.654 177.300 -0.004 0.000 1.270 194 P CA -0.056 63.060 63.100 0.027 0.000 0.844 194 P CB 1.843 33.562 31.700 0.031 0.000 1.068 195 A N 3.001 125.837 122.820 0.026 0.000 5.149 195 A HA -0.319 4.012 4.320 0.018 0.000 0.344 195 A C 2.044 179.677 177.584 0.082 0.000 1.715 195 A CA 2.591 54.663 52.037 0.059 0.000 0.700 195 A CB -2.775 16.226 19.000 0.003 0.000 1.461 195 A HN 0.629 nan 8.150 nan 0.000 0.399 196 G N -1.430 107.312 108.800 -0.097 0.000 2.469 196 G HA2 0.059 4.030 3.960 0.018 0.000 0.219 196 G HA3 0.059 4.030 3.960 0.018 0.000 0.219 196 G C 1.833 176.919 174.900 0.309 0.000 1.150 196 G CA 2.176 47.226 45.100 -0.083 0.000 0.763 196 G HN 1.942 nan 8.290 nan 0.000 0.561 197 G N 0.654 109.510 108.800 0.094 0.000 2.408 197 G HA2 0.090 4.061 3.960 0.018 0.000 0.217 197 G HA3 0.090 4.061 3.960 0.018 0.000 0.217 197 G C 1.769 176.763 174.900 0.157 0.000 1.150 197 G CA 1.320 46.551 45.100 0.218 0.000 0.776 197 G HN 0.609 nan 8.290 nan 0.000 0.542 198 G N -0.111 108.718 108.800 0.049 0.000 2.440 198 G HA2 -0.226 3.745 3.960 0.018 0.000 0.218 198 G HA3 -0.226 3.745 3.960 0.018 0.000 0.218 198 G C 1.614 176.364 174.900 -0.250 0.000 1.154 198 G CA 0.864 45.920 45.100 -0.073 0.000 0.767 198 G HN 0.446 nan 8.290 nan 0.000 0.552 199 Y N -0.131 119.953 120.300 -0.360 0.000 2.314 199 Y HA 0.005 4.566 4.550 0.018 0.000 0.293 199 Y C 2.757 178.227 175.900 -0.717 0.000 1.129 199 Y CA 1.458 59.062 58.100 -0.827 0.000 1.201 199 Y CB -0.200 37.237 38.460 -1.704 0.000 0.999 199 Y HN 0.338 nan 8.280 nan 0.000 0.541 200 H N -1.773 117.224 119.070 -0.122 0.000 2.456 200 H HA -0.133 4.433 4.556 0.018 0.000 0.296 200 H C 2.251 177.500 175.328 -0.131 0.000 1.079 200 H CA 1.517 57.598 56.048 0.055 0.000 1.322 200 H CB 0.163 30.059 29.762 0.224 0.000 1.388 200 H HN 0.150 nan 8.280 nan 0.000 0.538 201 S N -0.340 115.366 115.700 0.009 0.000 2.414 201 S HA -0.051 4.430 4.470 0.018 0.000 0.227 201 S C 1.833 176.371 174.600 -0.103 0.000 1.022 201 S CA 0.739 58.927 58.200 -0.021 0.000 0.958 201 S CB 0.133 63.353 63.200 0.033 0.000 0.797 201 S HN 0.267 nan 8.310 nan 0.000 0.493 202 I N 1.574 122.008 120.570 -0.227 0.000 3.645 202 I HA 0.039 4.220 4.170 0.018 0.000 0.300 202 I C 2.041 177.998 176.117 -0.267 0.000 1.260 202 I CA 0.427 61.536 61.300 -0.318 0.000 1.365 202 I CB -0.179 37.515 38.000 -0.510 0.000 1.077 202 I HN 0.234 nan 8.210 nan 0.000 0.439 203 S N 0.429 116.010 115.700 -0.198 0.000 2.406 203 S HA 0.168 4.649 4.470 0.018 0.000 0.228 203 S C -1.359 173.197 174.600 -0.072 0.000 1.020 203 S CA -0.222 57.912 58.200 -0.109 0.000 0.965 203 S CB -1.919 61.281 63.200 0.000 0.000 0.798 203 S HN 0.244 nan 8.310 nan 0.000 0.488 204 P HA 0.238 nan 4.420 nan 0.000 0.274 204 P C 0.660 177.937 177.300 -0.039 0.000 1.260 204 P CA 0.059 63.146 63.100 -0.021 0.000 0.793 204 P CB 0.285 31.984 31.700 -0.002 0.000 1.048 205 T N -0.928 113.619 114.554 -0.012 0.000 2.809 205 T HA 0.075 4.436 4.350 0.018 0.000 0.260 205 T C 0.836 175.508 174.700 -0.046 0.000 1.039 205 T CA 1.120 63.208 62.100 -0.019 0.000 1.141 205 T CB -0.108 68.768 68.868 0.014 0.000 0.869 205 T HN 0.216 nan 8.240 nan 0.000 0.437 206 I N 1.935 122.464 120.570 -0.068 0.000 2.406 206 I HA 0.433 4.614 4.170 0.018 0.000 0.290 206 I C -1.161 174.877 176.117 -0.132 0.000 0.999 206 I CA -1.369 59.831 61.300 -0.166 0.000 1.124 206 I CB 1.507 39.311 38.000 -0.326 0.000 1.289 206 I HN 0.064 nan 8.210 nan 0.000 0.441 207 L N 7.003 128.165 121.223 -0.101 0.000 2.298 207 L HA 0.491 4.842 4.340 0.018 0.000 0.284 207 L C -0.285 176.543 176.870 -0.071 0.000 1.013 207 L CA -0.144 54.676 54.840 -0.034 0.000 0.824 207 L CB 1.207 43.334 42.059 0.113 0.000 1.221 207 L HN 0.250 nan 8.230 nan 0.000 0.418 208 I N 3.143 123.633 120.570 -0.133 0.000 2.382 208 I HA 0.651 4.832 4.170 0.018 0.000 0.286 208 I C 0.243 176.178 176.117 -0.303 0.000 1.002 208 I CA -0.660 60.561 61.300 -0.131 0.000 1.135 208 I CB 1.415 39.380 38.000 -0.060 0.000 1.288 208 I HN 0.609 nan 8.210 nan 0.000 0.448 209 A N 6.124 128.686 122.820 -0.429 0.000 2.324 209 A HA 0.460 4.791 4.320 0.018 0.000 0.330 209 A C -0.305 177.059 177.584 -0.367 0.000 1.165 209 A CA -0.538 51.101 52.037 -0.663 0.000 0.813 209 A CB 0.878 18.987 19.000 -1.485 0.000 1.197 209 A HN 0.781 nan 8.150 nan 0.000 0.484 210 H N 1.409 120.230 119.070 -0.416 0.000 2.707 210 H HA 0.045 4.612 4.556 0.018 0.000 0.359 210 H C 1.302 176.535 175.328 -0.159 0.000 1.113 210 H CA 0.911 56.826 56.048 -0.221 0.000 1.422 210 H CB 1.175 30.846 29.762 -0.151 0.000 1.443 210 H HN 0.869 nan 8.280 nan 0.000 0.591 211 Q N 2.466 122.078 119.800 -0.313 0.000 2.291 211 Q HA -0.117 4.234 4.340 0.018 0.000 0.206 211 Q C -0.009 176.038 176.000 0.078 0.000 0.976 211 Q CA 1.659 57.385 55.803 -0.128 0.000 0.875 211 Q CB 0.278 28.906 28.738 -0.185 0.000 0.927 211 Q HN 0.545 nan 8.270 nan 0.000 0.450 212 D N 0.580 121.171 120.400 0.319 0.000 2.369 212 D HA 0.245 4.896 4.640 0.018 0.000 0.211 212 D C 0.195 176.604 176.300 0.182 0.000 1.077 212 D CA 0.383 54.530 54.000 0.245 0.000 0.842 212 D CB 0.382 41.334 40.800 0.253 0.000 0.947 212 D HN 0.377 nan 8.370 nan 0.000 0.509 213 A N 1.270 124.197 122.820 0.178 0.000 2.296 213 A HA 0.502 4.833 4.320 0.018 0.000 0.264 213 A C 0.334 178.033 177.584 0.191 0.000 1.097 213 A CA -0.355 51.745 52.037 0.105 0.000 0.811 213 A CB 0.234 19.227 19.000 -0.013 0.000 1.072 213 A HN 0.291 nan 8.150 nan 0.000 0.495 214 N N -1.522 117.309 118.700 0.217 0.000 2.396 214 N HA 0.596 5.347 4.740 0.018 0.000 0.275 214 N C -0.960 174.742 175.510 0.319 0.000 1.218 214 N CA -0.654 52.590 53.050 0.323 0.000 0.812 214 N CB 1.339 39.944 38.487 0.197 0.000 1.592 214 N HN 0.798 nan 8.380 nan 0.000 0.480 215 M N -0.285 119.544 119.600 0.381 0.000 2.393 215 M HA 0.953 5.444 4.480 0.018 0.000 0.299 215 M C -1.788 174.618 176.300 0.177 0.000 1.103 215 M CA -0.796 54.630 55.300 0.210 0.000 0.910 215 M CB 2.383 35.075 32.600 0.153 0.000 1.659 215 M HN 0.783 nan 8.290 nan 0.000 0.445 216 A N 2.547 125.419 122.820 0.087 0.000 2.589 216 A HA 0.616 4.947 4.320 0.018 0.000 0.296 216 A C 0.198 177.796 177.584 0.024 0.000 1.062 216 A CA -0.761 51.327 52.037 0.085 0.000 0.686 216 A CB 1.413 20.463 19.000 0.084 0.000 1.282 216 A HN 0.768 nan 8.150 nan 0.000 0.404 217 V N 0.895 120.823 119.914 0.023 0.000 2.332 217 V HA 0.068 4.199 4.120 0.018 0.000 0.248 217 V C 1.399 177.534 176.094 0.068 0.000 1.055 217 V CA 2.345 64.674 62.300 0.047 0.000 1.038 217 V CB -0.712 31.146 31.823 0.060 0.000 0.651 217 V HN 1.311 nan 8.190 nan 0.000 0.450 218 G N -1.753 107.079 108.800 0.053 0.000 2.719 218 G HA2 0.604 4.575 3.960 0.018 0.000 0.298 218 G HA3 0.604 4.575 3.960 0.018 0.000 0.298 218 G C -0.328 174.600 174.900 0.046 0.000 1.411 218 G CA 0.054 45.184 45.100 0.051 0.000 0.991 218 G HN 0.398 nan 8.290 nan 0.000 0.509 219 G N -0.369 108.462 108.800 0.051 0.000 2.543 219 G HA2 0.560 4.531 3.960 0.018 0.000 0.267 219 G HA3 0.560 4.531 3.960 0.018 0.000 0.267 219 G C 1.411 176.336 174.900 0.040 0.000 1.406 219 G CA 0.563 45.693 45.100 0.050 0.000 1.048 219 G HN 1.268 nan 8.290 nan 0.000 0.548 220 A N -0.757 122.085 122.820 0.038 0.000 1.972 220 A HA 0.240 4.571 4.320 0.018 0.000 0.219 220 A C 1.896 179.494 177.584 0.023 0.000 1.169 220 A CA 1.655 53.708 52.037 0.026 0.000 0.635 220 A CB -1.199 17.816 19.000 0.025 0.000 0.810 220 A HN 1.235 nan 8.150 nan 0.000 0.446 238 E N 0.392 120.586 120.200 -0.011 0.000 2.152 238 E HA -0.129 4.232 4.350 0.018 0.000 0.192 238 E C 1.918 178.512 176.600 -0.010 0.000 0.983 238 E CA 1.926 58.320 56.400 -0.010 0.000 0.818 238 E CB -0.816 28.879 29.700 -0.007 0.000 0.758 238 E HN 0.842 nan 8.360 nan 0.000 0.467 239 Q N 0.082 119.875 119.800 -0.011 0.000 2.135 239 Q HA -0.107 4.244 4.340 0.018 0.000 0.204 239 Q C 2.274 178.266 176.000 -0.013 0.000 0.981 239 Q CA 2.905 58.702 55.803 -0.011 0.000 0.856 239 Q CB -0.827 27.905 28.738 -0.011 0.000 0.902 239 Q HN 0.655 nan 8.270 nan 0.000 0.425 240 I N 0.434 120.994 120.570 -0.016 0.000 2.286 240 I HA -0.098 4.083 4.170 0.018 0.000 0.248 240 I C 2.753 178.859 176.117 -0.018 0.000 1.115 240 I CA 2.189 63.476 61.300 -0.020 0.000 1.392 240 I CB -2.043 35.941 38.000 -0.026 0.000 1.065 240 I HN 0.573 nan 8.210 nan 0.000 0.418 241 I N 0.323 120.884 120.570 -0.015 0.000 2.315 241 I HA 0.225 4.406 4.170 0.018 0.000 0.248 241 I C 2.855 178.966 176.117 -0.010 0.000 1.117 241 I CA 2.333 63.626 61.300 -0.012 0.000 1.404 241 I CB -1.683 36.312 38.000 -0.010 0.000 1.071 241 I HN 0.736 nan 8.210 nan 0.000 0.419 242 A N 0.552 123.367 122.820 -0.009 0.000 1.855 242 A HA 0.116 4.447 4.320 0.018 0.000 0.215 242 A C 2.765 180.344 177.584 -0.008 0.000 1.191 242 A CA 2.175 54.208 52.037 -0.007 0.000 0.613 242 A CB -1.234 17.762 19.000 -0.007 0.000 0.829 242 A HN 1.407 nan 8.150 nan 0.000 0.442 243 A N -1.089 121.725 122.820 -0.010 0.000 2.024 243 A HA -0.220 4.111 4.320 0.018 0.000 0.220 243 A C 2.117 179.696 177.584 -0.009 0.000 1.164 243 A CA 2.223 54.254 52.037 -0.010 0.000 0.643 243 A CB -0.475 18.518 19.000 -0.012 0.000 0.806 243 A HN 0.580 nan 8.150 nan 0.000 0.451 244 Q N -0.393 119.401 119.800 -0.010 0.000 2.016 244 Q HA -0.073 4.278 4.340 0.018 0.000 0.200 244 Q C 2.078 178.075 176.000 -0.005 0.000 0.978 244 Q CA 2.523 58.321 55.803 -0.009 0.000 0.833 244 Q CB -0.681 28.051 28.738 -0.010 0.000 0.895 244 Q HN 0.710 nan 8.270 nan 0.000 0.427 245 I N 0.018 120.586 120.570 -0.004 0.000 2.394 245 I HA -0.032 4.149 4.170 0.018 0.000 0.251 245 I C 2.083 178.198 176.117 -0.002 0.000 1.136 245 I CA 2.404 63.702 61.300 -0.002 0.000 1.425 245 I CB -2.114 35.885 38.000 -0.002 0.000 1.079 245 I HN 0.579 nan 8.210 nan 0.000 0.425 246 E N 1.006 121.203 120.200 -0.004 0.000 2.274 246 E HA -0.076 4.285 4.350 0.018 0.000 0.194 246 E C 1.784 178.382 176.600 -0.004 0.000 0.996 246 E CA 1.325 57.723 56.400 -0.004 0.000 0.840 246 E CB -1.691 28.006 29.700 -0.005 0.000 0.772 246 E HN 1.088 nan 8.360 nan 0.000 0.491 247 N N -0.314 118.383 118.700 -0.004 0.000 2.236 247 N HA 0.188 4.939 4.740 0.018 0.000 0.196 247 N C 1.785 177.294 175.510 -0.002 0.000 1.114 247 N CA 1.024 54.072 53.050 -0.004 0.000 0.859 247 N CB 0.252 38.736 38.487 -0.005 0.000 0.982 247 N HN 0.350 nan 8.380 nan 0.000 0.493 248 S N -0.880 114.820 115.700 -0.001 0.000 2.506 248 S HA 0.153 4.634 4.470 0.018 0.000 0.219 248 S C 2.324 176.925 174.600 0.002 0.000 1.031 248 S CA 1.266 59.467 58.200 0.002 0.000 0.911 248 S CB -0.083 63.118 63.200 0.003 0.000 0.812 248 S HN 0.730 nan 8.310 nan 0.000 0.497 249 K N 1.615 122.015 120.400 0.001 0.000 2.148 249 K HA 0.183 4.514 4.320 0.018 0.000 0.204 249 K C 1.725 178.325 176.600 0.000 0.000 1.050 249 K CA 1.258 57.545 56.287 0.001 0.000 0.942 249 K CB -1.132 31.368 32.500 -0.000 0.000 0.724 249 K HN 0.376 nan 8.250 nan 0.000 0.446 250 L N -0.129 121.094 121.223 -0.001 0.000 2.353 250 L HA -0.032 4.319 4.340 0.018 0.000 0.220 250 L C 2.119 178.989 176.870 -0.000 0.000 1.133 250 L CA 2.053 56.892 54.840 -0.002 0.000 0.798 250 L CB -1.745 40.312 42.059 -0.003 0.000 0.922 250 L HN 0.702 nan 8.230 nan 0.000 0.445 251 K N -0.449 119.953 120.400 0.002 0.000 3.012 251 K HA -0.203 4.128 4.320 0.018 0.000 0.259 251 K C 0.522 177.125 176.600 0.004 0.000 0.989 251 K CA 0.927 57.216 56.287 0.004 0.000 0.728 251 K CB -2.993 29.510 32.500 0.005 0.000 1.260 251 K HN 0.234 nan 8.250 nan 0.000 0.480 252 V N 1.518 121.433 119.914 0.002 0.000 2.557 252 V HA 0.385 4.516 4.120 0.018 0.000 0.301 252 V C -1.048 175.047 176.094 0.003 0.000 1.026 252 V CA -0.856 61.444 62.300 -0.001 0.000 1.137 252 V CB 0.701 32.522 31.823 -0.003 0.000 0.917 252 V HN 0.672 nan 8.190 nan 0.000 0.484 253 P HA 0.325 nan 4.420 nan 0.000 0.275 253 P C -0.447 176.859 177.300 0.011 0.000 1.228 253 P CA -0.305 62.800 63.100 0.008 0.000 0.786 253 P CB 0.983 32.685 31.700 0.003 0.000 0.927 254 A N 4.892 127.727 122.820 0.024 0.000 2.566 254 A HA 0.221 4.552 4.320 0.018 0.000 0.245 254 A C -1.918 175.683 177.584 0.028 0.000 1.056 254 A CA -0.675 51.381 52.037 0.033 0.000 0.757 254 A CB -1.487 17.543 19.000 0.050 0.000 0.979 254 A HN 0.413 nan 8.150 nan 0.000 0.508 255 P HA 0.239 nan 4.420 nan 0.000 0.266 255 P C 0.954 178.262 177.300 0.014 0.000 1.195 255 P CA 1.661 64.762 63.100 0.001 0.000 0.768 255 P CB 0.495 32.202 31.700 0.011 0.000 0.838 256 G N 1.471 110.230 108.800 -0.070 0.000 2.221 256 G HA2 -0.234 3.737 3.960 0.018 0.000 0.265 256 G HA3 -0.234 3.737 3.960 0.018 0.000 0.265 256 G C 0.401 175.323 174.900 0.038 0.000 1.041 256 G CA 0.031 45.058 45.100 -0.122 0.000 0.807 256 G HN 0.551 nan 8.290 nan 0.000 0.502 257 S N -1.586 114.129 115.700 0.024 0.000 2.634 257 S HA 0.400 4.881 4.470 0.018 0.000 0.261 257 S C 1.986 176.680 174.600 0.156 0.000 1.271 257 S CA -0.265 58.018 58.200 0.138 0.000 0.985 257 S CB 1.524 64.778 63.200 0.090 0.000 0.968 257 S HN 0.509 nan 8.310 nan 0.000 0.568 258 V N 3.216 123.304 119.914 0.291 0.000 2.277 258 V HA -0.188 3.943 4.120 0.018 0.000 0.253 258 V C -1.047 175.156 176.094 0.181 0.000 1.067 258 V CA 2.027 64.528 62.300 0.335 0.000 1.047 258 V CB -1.810 30.155 31.823 0.236 0.000 0.649 258 V HN 0.702 nan 8.190 nan 0.000 0.447 259 P HA -0.127 nan 4.420 nan 0.000 0.221 259 P C 1.561 178.823 177.300 -0.064 0.000 1.145 259 P CA 1.349 64.464 63.100 0.025 0.000 0.795 259 P CB -0.007 31.694 31.700 0.001 0.000 0.775 260 I N -1.862 118.620 120.570 -0.147 0.000 2.364 260 I HA -0.090 4.091 4.170 0.018 0.000 0.241 260 I C 2.012 177.869 176.117 -0.434 0.000 1.082 260 I CA 1.516 62.614 61.300 -0.337 0.000 1.401 260 I CB -1.643 36.059 38.000 -0.497 0.000 1.126 260 I HN 0.084 nan 8.210 nan 0.000 0.429 261 H N -1.375 117.480 119.070 -0.358 0.000 2.548 261 H HA 0.012 4.579 4.556 0.018 0.000 0.265 261 H C 1.533 176.642 175.328 -0.365 0.000 0.969 261 H CA 0.497 56.149 56.048 -0.661 0.000 1.155 261 H CB 0.400 29.345 29.762 -1.362 0.000 1.394 261 H HN 0.284 nan 8.280 nan 0.000 0.570 262 Y N 1.073 121.319 120.300 -0.089 0.000 2.351 262 Y HA 0.048 4.609 4.550 0.018 0.000 0.291 262 Y C 1.879 177.759 175.900 -0.032 0.000 1.153 262 Y CA 0.553 58.683 58.100 0.051 0.000 1.193 262 Y CB 0.235 38.793 38.460 0.163 0.000 1.187 262 Y HN -0.044 nan 8.280 nan 0.000 0.524 263 D N -0.122 120.238 120.400 -0.066 0.000 2.224 263 D HA -0.111 4.540 4.640 0.018 0.000 0.205 263 D C 1.453 177.638 176.300 -0.192 0.000 0.965 263 D CA 1.194 55.087 54.000 -0.179 0.000 0.852 263 D CB 0.386 41.144 40.800 -0.070 0.000 0.947 263 D HN 0.461 nan 8.370 nan 0.000 0.494 264 E N -0.154 119.926 120.200 -0.201 0.000 2.121 264 E HA -0.024 4.337 4.350 0.018 0.000 0.194 264 E C 2.310 178.745 176.600 -0.276 0.000 0.940 264 E CA 0.874 57.142 56.400 -0.221 0.000 0.884 264 E CB -0.578 28.984 29.700 -0.229 0.000 0.874 264 E HN 0.263 nan 8.360 nan 0.000 0.471 265 T N -1.868 112.451 114.554 -0.391 0.000 3.014 265 T HA 0.135 4.496 4.350 0.018 0.000 0.263 265 T C 1.572 176.006 174.700 -0.444 0.000 1.078 265 T CA 1.054 62.774 62.100 -0.633 0.000 1.135 265 T CB -0.118 67.981 68.868 -1.282 0.000 0.895 265 T HN 0.329 nan 8.240 nan 0.000 0.480 266 G N 0.885 109.542 108.800 -0.239 0.000 2.179 266 G HA2 -0.245 3.725 3.960 0.018 0.000 0.257 266 G HA3 -0.245 3.725 3.960 0.018 0.000 0.257 266 G C 0.450 175.458 174.900 0.180 0.000 1.010 266 G CA 0.363 45.441 45.100 -0.036 0.000 0.736 266 G HN 0.437 nan 8.290 nan 0.000 0.513 267 F N -0.200 119.735 119.950 -0.025 0.000 2.163 267 F HA 0.316 4.854 4.527 0.018 0.000 0.297 267 F C 1.686 177.540 175.800 0.090 0.000 1.094 267 F CA -0.437 57.521 58.000 -0.070 0.000 1.290 267 F CB -0.726 38.103 39.000 -0.285 0.000 1.017 267 F HN 0.152 nan 8.300 nan 0.000 0.483 268 F N 1.588 121.691 119.950 0.256 0.000 2.533 268 F HA 0.145 4.684 4.527 0.019 0.000 0.378 268 F C 1.759 177.699 175.800 0.234 0.000 1.070 268 F CA -0.574 57.533 58.000 0.178 0.000 1.172 268 F CB -0.148 38.956 39.000 0.174 0.000 1.085 268 F HN -0.065 nan 8.300 nan 0.000 0.552 269 R N 1.507 122.197 120.500 0.317 0.000 2.093 269 R HA 0.030 4.381 4.340 0.018 0.000 0.224 269 R C -0.126 176.347 176.300 0.289 0.000 1.101 269 R CA 1.147 57.404 56.100 0.262 0.000 0.979 269 R CB 0.377 30.749 30.300 0.119 0.000 0.877 269 R HN 0.718 nan 8.270 nan 0.000 0.441 270 E N -0.773 119.506 120.200 0.132 0.000 2.408 270 E HA 0.374 4.735 4.350 0.018 0.000 0.275 270 E C -1.743 174.679 176.600 -0.297 0.000 0.935 270 E CA -0.951 55.416 56.400 -0.056 0.000 0.775 270 E CB 3.062 32.831 29.700 0.115 0.000 1.277 270 E HN -0.152 nan 8.360 nan 0.000 0.455 271 V N 2.171 121.713 119.914 -0.619 0.000 2.686 271 V HA 0.414 4.545 4.120 0.018 0.000 0.306 271 V C -1.475 174.214 176.094 -0.676 0.000 1.065 271 V CA -0.762 61.188 62.300 -0.584 0.000 0.894 271 V CB 1.007 32.401 31.823 -0.716 0.000 1.004 271 V HN 0.579 nan 8.190 nan 0.000 0.424 272 Y N 1.718 121.851 120.300 -0.279 0.000 2.598 272 Y HA 0.386 4.947 4.550 0.019 0.000 0.340 272 Y C 1.312 177.026 175.900 -0.310 0.000 1.038 272 Y CA -0.669 57.293 58.100 -0.231 0.000 1.100 272 Y CB 2.015 40.371 38.460 -0.173 0.000 1.281 272 Y HN 0.554 nan 8.280 nan 0.000 0.488 273 Q N 0.712 120.461 119.800 -0.086 0.000 2.137 273 Q HA -0.046 4.305 4.340 0.018 0.000 0.198 273 Q C -0.354 175.466 176.000 -0.299 0.000 0.960 273 Q CA 1.098 56.791 55.803 -0.183 0.000 0.847 273 Q CB 0.077 28.770 28.738 -0.075 0.000 0.915 273 Q HN 0.713 nan 8.270 nan 0.000 0.448 274 N N -1.645 116.966 118.700 -0.148 0.000 2.774 274 N HA 0.089 4.840 4.740 0.018 0.000 0.264 274 N C -0.652 174.958 175.510 0.165 0.000 1.415 274 N CA -0.546 52.510 53.050 0.009 0.000 0.815 274 N CB 0.401 38.927 38.487 0.065 0.000 1.514 274 N HN -0.350 nan 8.380 nan 0.000 0.523 275 D N -0.078 120.520 120.400 0.329 0.000 2.133 275 D HA -0.083 4.568 4.640 0.018 0.000 0.195 275 D C 1.498 177.916 176.300 0.196 0.000 0.997 275 D CA 1.366 55.604 54.000 0.397 0.000 0.840 275 D CB -0.107 40.818 40.800 0.210 0.000 0.947 275 D HN 0.503 nan 8.370 nan 0.000 0.452 276 L N -0.003 121.264 121.223 0.073 0.000 2.141 276 L HA -0.003 4.348 4.340 0.018 0.000 0.209 276 L C 2.486 179.305 176.870 -0.085 0.000 1.094 276 L CA 1.031 55.866 54.840 -0.008 0.000 0.763 276 L CB -0.640 41.408 42.059 -0.018 0.000 0.908 276 L HN 0.100 nan 8.230 nan 0.000 0.437 277 G N 0.035 108.783 108.800 -0.086 0.000 2.453 277 G HA2 -0.221 3.750 3.960 0.018 0.000 0.215 277 G HA3 -0.221 3.750 3.960 0.018 0.000 0.215 277 G C 1.590 176.087 174.900 -0.671 0.000 1.201 277 G CA 0.976 45.926 45.100 -0.250 0.000 0.784 277 G HN 0.155 nan 8.290 nan 0.000 0.545 278 V N 1.780 121.498 119.914 -0.326 0.000 2.278 278 V HA -0.238 3.893 4.120 0.018 0.000 0.251 278 V C 2.848 178.776 176.094 -0.278 0.000 1.062 278 V CA 1.594 63.703 62.300 -0.319 0.000 1.038 278 V CB -0.464 31.211 31.823 -0.246 0.000 0.646 278 V HN 0.311 nan 8.190 nan 0.000 0.447 279 I N 0.199 120.693 120.570 -0.126 0.000 2.208 279 I HA -0.223 3.958 4.170 0.018 0.000 0.245 279 I C 2.312 178.326 176.117 -0.172 0.000 1.097 279 I CA 1.812 63.058 61.300 -0.090 0.000 1.363 279 I CB -1.356 36.616 38.000 -0.047 0.000 1.051 279 I HN 0.369 nan 8.210 nan 0.000 0.413 280 D N 0.936 121.178 120.400 -0.264 0.000 2.117 280 D HA -0.114 4.537 4.640 0.018 0.000 0.197 280 D C 2.285 178.404 176.300 -0.302 0.000 0.987 280 D CA 1.538 55.378 54.000 -0.265 0.000 0.829 280 D CB -0.525 40.118 40.800 -0.261 0.000 0.961 280 D HN 0.364 nan 8.370 nan 0.000 0.460 281 G N 0.963 109.444 108.800 -0.531 0.000 2.446 281 G HA2 -0.241 3.730 3.960 0.018 0.000 0.217 281 G HA3 -0.241 3.730 3.960 0.018 0.000 0.217 281 G C 1.813 176.720 174.900 0.011 0.000 1.168 281 G CA 0.500 45.454 45.100 -0.243 0.000 0.771 281 G HN 0.277 nan 8.290 nan 0.000 0.551 282 I N 0.326 120.863 120.570 -0.055 0.000 2.179 282 I HA -0.175 4.006 4.170 0.018 0.000 0.242 282 I C 2.839 178.948 176.117 -0.014 0.000 1.088 282 I CA 1.307 62.615 61.300 0.014 0.000 1.357 282 I CB -0.190 37.806 38.000 -0.007 0.000 1.051 282 I HN 0.123 nan 8.210 nan 0.000 0.409 283 K N 0.701 121.053 120.400 -0.081 0.000 2.063 283 K HA -0.262 4.069 4.320 0.018 0.000 0.208 283 K C 2.185 178.683 176.600 -0.170 0.000 1.048 283 K CA 1.523 57.747 56.287 -0.105 0.000 0.928 283 K CB -0.181 32.251 32.500 -0.113 0.000 0.713 283 K HN 0.234 nan 8.250 nan 0.000 0.442 284 K N 0.261 120.516 120.400 -0.243 0.000 2.002 284 K HA -0.179 4.152 4.320 0.018 0.000 0.209 284 K C 2.011 178.079 176.600 -0.887 0.000 1.048 284 K CA 1.562 57.552 56.287 -0.494 0.000 0.930 284 K CB -0.154 32.060 32.500 -0.477 0.000 0.714 284 K HN 0.110 nan 8.250 nan 0.000 0.438 285 Y N 0.986 120.961 120.300 -0.542 0.000 2.242 285 Y HA -0.146 4.416 4.550 0.020 0.000 0.291 285 Y C 2.127 177.903 175.900 -0.207 0.000 1.137 285 Y CA 1.261 59.093 58.100 -0.446 0.000 1.181 285 Y CB -0.105 38.279 38.460 -0.127 0.000 0.989 285 Y HN 0.041 nan 8.280 nan 0.000 0.527 286 I N -0.368 120.197 120.570 -0.008 0.000 2.194 286 I HA -0.374 3.807 4.170 0.018 0.000 0.246 286 I C 2.504 178.617 176.117 -0.006 0.000 1.093 286 I CA 1.843 63.152 61.300 0.016 0.000 1.355 286 I CB -0.585 37.418 38.000 0.005 0.000 1.046 286 I HN 0.269 nan 8.210 nan 0.000 0.413 287 S N 0.097 115.734 115.700 -0.104 0.000 2.447 287 S HA -0.169 4.312 4.470 0.018 0.000 0.233 287 S C 1.930 176.592 174.600 0.104 0.000 1.006 287 S CA 0.770 58.945 58.200 -0.042 0.000 0.957 287 S CB -0.521 62.623 63.200 -0.093 0.000 0.773 287 S HN 0.386 nan 8.310 nan 0.000 0.507 288 Y N 1.821 122.122 120.300 0.001 0.000 2.457 288 Y HA 0.394 4.953 4.550 0.015 0.000 0.292 288 Y C 1.204 177.128 175.900 0.041 0.000 1.125 288 Y CA -1.163 56.943 58.100 0.011 0.000 1.254 288 Y CB -0.897 37.575 38.460 0.021 0.000 1.012 288 Y HN 0.256 nan 8.280 nan 0.000 0.555 289 L N 3.524 124.875 121.223 0.213 0.000 2.456 289 L HA 0.116 4.467 4.340 0.018 0.000 0.272 289 L C -1.888 175.051 176.870 0.114 0.000 1.189 289 L CA -1.757 53.177 54.840 0.157 0.000 0.846 289 L CB -0.005 42.138 42.059 0.140 0.000 1.111 289 L HN -0.074 nan 8.230 nan 0.000 0.475 290 P HA 0.286 nan 4.420 nan 0.000 0.276 290 P C -1.194 176.146 177.300 0.066 0.000 1.235 290 P CA -0.232 62.897 63.100 0.047 0.000 0.772 290 P CB 1.388 33.108 31.700 0.032 0.000 0.871 291 A N 3.475 126.317 122.820 0.037 0.000 2.491 291 A HA 0.441 4.772 4.320 0.018 0.000 0.293 291 A C -1.224 176.412 177.584 0.087 0.000 1.047 291 A CA -0.640 51.462 52.037 0.110 0.000 0.735 291 A CB 0.551 19.637 19.000 0.143 0.000 1.281 291 A HN 0.369 nan 8.150 nan 0.000 0.398 292 Y N 1.827 122.191 120.300 0.105 0.000 2.578 292 Y HA 0.079 4.635 4.550 0.010 0.000 0.339 292 Y C 1.323 177.299 175.900 0.127 0.000 1.231 292 Y CA 1.072 59.227 58.100 0.091 0.000 1.461 292 Y CB 0.615 39.197 38.460 0.204 0.000 1.323 292 Y HN 0.753 nan 8.280 nan 0.000 0.590 293 N N 3.304 122.162 118.700 0.264 0.000 2.452 293 N HA -0.023 4.728 4.740 0.018 0.000 0.266 293 N C 0.550 176.251 175.510 0.318 0.000 1.175 293 N CA 0.366 53.559 53.050 0.238 0.000 0.945 293 N CB 0.547 39.139 38.487 0.174 0.000 1.063 293 N HN 0.776 nan 8.380 nan 0.000 0.472 294 L N 2.379 123.776 121.223 0.289 0.000 2.261 294 L HA -0.173 4.178 4.340 0.018 0.000 0.216 294 L C 1.980 178.993 176.870 0.238 0.000 1.114 294 L CA 0.854 55.868 54.840 0.290 0.000 0.777 294 L CB -0.267 41.926 42.059 0.224 0.000 0.910 294 L HN 0.578 nan 8.230 nan 0.000 0.440 295 E N 0.538 120.865 120.200 0.211 0.000 2.147 295 E HA -0.306 4.055 4.350 0.018 0.000 0.199 295 E C 1.910 178.609 176.600 0.165 0.000 1.005 295 E CA 1.503 58.017 56.400 0.189 0.000 0.810 295 E CB -0.371 29.421 29.700 0.153 0.000 0.736 295 E HN 0.442 nan 8.360 nan 0.000 0.460 296 F N -0.793 119.156 119.950 -0.002 0.000 2.120 296 F HA -0.161 4.369 4.527 0.005 0.000 0.300 296 F C 1.390 176.976 175.800 -0.357 0.000 1.095 296 F CA 1.502 59.388 58.000 -0.190 0.000 1.249 296 F CB -0.102 38.753 39.000 -0.242 0.000 0.995 296 F HN 0.051 nan 8.300 nan 0.000 0.480 297 F N -0.008 120.010 119.950 0.114 0.000 2.727 297 F HA 0.241 4.782 4.527 0.024 0.000 0.302 297 F C 0.983 176.634 175.800 -0.248 0.000 1.097 297 F CA -0.327 57.611 58.000 -0.104 0.000 1.330 297 F CB -0.135 38.742 39.000 -0.204 0.000 1.084 297 F HN -0.411 nan 8.300 nan 0.000 0.578 298 R N 0.417 120.918 120.500 0.003 0.000 2.582 298 R HA 0.274 4.625 4.340 0.018 0.000 0.271 298 R C 0.956 177.186 176.300 -0.117 0.000 1.078 298 R CA 0.067 56.116 56.100 -0.086 0.000 1.127 298 R CB 1.455 31.761 30.300 0.010 0.000 1.038 298 R HN 0.097 nan 8.270 nan 0.000 0.500 299 V N -2.869 116.836 119.914 -0.348 0.000 3.477 299 V HA 0.321 4.452 4.120 0.018 0.000 0.297 299 V C -0.108 175.647 176.094 -0.566 0.000 1.433 299 V CA 0.081 62.189 62.300 -0.320 0.000 1.052 299 V CB 0.414 31.981 31.823 -0.427 0.000 0.895 299 V HN 0.597 nan 8.190 nan 0.000 0.438 300 D N -0.478 119.333 120.400 -0.982 0.000 2.648 300 D HA 0.279 4.930 4.640 0.018 0.000 0.244 300 D C -0.742 175.077 176.300 -0.800 0.000 1.244 300 D CA 0.076 53.526 54.000 -0.917 0.000 0.772 300 D CB 2.364 42.975 40.800 -0.315 0.000 1.379 300 D HN 0.121 nan 8.370 nan 0.000 0.428 301 T N 1.278 115.601 114.554 -0.385 0.000 2.919 301 T HA 0.461 4.822 4.350 0.018 0.000 0.302 301 T C -2.342 172.339 174.700 -0.032 0.000 1.031 301 T CA -0.947 61.130 62.100 -0.039 0.000 1.127 301 T CB 0.683 69.626 68.868 0.125 0.000 0.952 301 T HN 0.051 nan 8.240 nan 0.000 0.540 302 P HA 0.212 nan 4.420 nan 0.000 0.263 302 P C -0.876 176.448 177.300 0.040 0.000 1.195 302 P CA 0.193 63.310 63.100 0.028 0.000 0.762 302 P CB 0.234 31.968 31.700 0.056 0.000 0.799 303 K N 2.199 122.624 120.400 0.043 0.000 2.378 303 K HA 0.666 4.997 4.320 0.018 0.000 0.252 303 K C -0.249 176.387 176.600 0.060 0.000 0.931 303 K CA -0.962 55.356 56.287 0.051 0.000 0.794 303 K CB 2.473 35.002 32.500 0.049 0.000 1.181 303 K HN 0.385 nan 8.250 nan 0.000 0.425 304 A N 3.533 126.387 122.820 0.056 0.000 2.448 304 A HA 0.261 4.592 4.320 0.018 0.000 0.239 304 A C -2.247 175.373 177.584 0.060 0.000 1.080 304 A CA -0.721 51.348 52.037 0.054 0.000 0.779 304 A CB -0.531 18.497 19.000 0.048 0.000 1.026 304 A HN 0.375 nan 8.150 nan 0.000 0.499 305 P HA 0.103 nan 4.420 nan 0.000 0.270 305 P C 0.128 177.461 177.300 0.055 0.000 1.223 305 P CA -0.042 63.096 63.100 0.063 0.000 0.785 305 P CB 0.395 32.121 31.700 0.043 0.000 0.923 306 Q N 0.093 119.929 119.800 0.060 0.000 2.432 306 Q HA 0.066 4.417 4.340 0.018 0.000 0.205 306 Q C -0.243 175.784 176.000 0.044 0.000 0.945 306 Q CA 0.622 56.456 55.803 0.051 0.000 0.924 306 Q CB 0.061 28.830 28.738 0.053 0.000 1.016 306 Q HN 0.314 nan 8.270 nan 0.000 0.503 307 L N 1.677 122.927 121.223 0.044 0.000 2.346 307 L HA 0.442 4.793 4.340 0.018 0.000 0.276 307 L C -2.303 174.585 176.870 0.031 0.000 1.006 307 L CA -2.603 52.259 54.840 0.037 0.000 0.817 307 L CB 1.147 43.230 42.059 0.038 0.000 1.272 307 L HN -0.119 nan 8.230 nan 0.000 0.421 308 P HA 0.119 nan 4.420 nan 0.000 0.271 308 P C 0.150 177.462 177.300 0.020 0.000 1.216 308 P CA -0.291 62.828 63.100 0.031 0.000 0.776 308 P CB 1.037 32.762 31.700 0.041 0.000 0.881 309 A N 3.462 126.289 122.820 0.011 0.000 2.015 309 A HA -0.159 4.172 4.320 0.018 0.000 0.219 309 A C 1.852 179.424 177.584 -0.020 0.000 1.163 309 A CA 1.038 53.060 52.037 -0.024 0.000 0.646 309 A CB -0.847 18.134 19.000 -0.033 0.000 0.806 309 A HN 0.575 nan 8.150 nan 0.000 0.448 310 E N 1.034 121.278 120.200 0.074 0.000 2.130 310 E HA -0.234 4.127 4.350 0.018 0.000 0.196 310 E C 0.995 177.712 176.600 0.194 0.000 0.998 310 E CA 1.368 57.897 56.400 0.216 0.000 0.806 310 E CB -0.638 29.177 29.700 0.191 0.000 0.738 310 E HN 0.572 nan 8.360 nan 0.000 0.459 311 D N 1.160 121.610 120.400 0.084 0.000 2.228 311 D HA -0.137 4.514 4.640 0.018 0.000 0.203 311 D C 2.104 178.413 176.300 0.015 0.000 0.988 311 D CA 0.531 54.566 54.000 0.058 0.000 0.864 311 D CB -0.364 40.456 40.800 0.034 0.000 0.928 311 D HN 0.213 nan 8.370 nan 0.000 0.469 312 L N -0.298 120.880 121.223 -0.076 0.000 2.189 312 L HA -0.224 4.127 4.340 0.018 0.000 0.214 312 L C 2.053 178.811 176.870 -0.187 0.000 1.097 312 L CA 0.948 55.679 54.840 -0.180 0.000 0.764 312 L CB -0.493 41.393 42.059 -0.288 0.000 0.900 312 L HN 0.108 nan 8.230 nan 0.000 0.436 313 Y N -0.819 119.459 120.300 -0.038 0.000 2.421 313 Y HA -0.170 4.391 4.550 0.018 0.000 0.292 313 Y C 2.674 178.554 175.900 -0.033 0.000 1.136 313 Y CA 1.133 59.212 58.100 -0.034 0.000 1.255 313 Y CB -0.241 38.209 38.460 -0.017 0.000 0.991 313 Y HN 0.124 nan 8.280 nan 0.000 0.552 314 S N -0.996 114.768 115.700 0.106 0.000 2.499 314 S HA 0.081 4.562 4.470 0.018 0.000 0.225 314 S C 1.890 176.499 174.600 0.015 0.000 1.050 314 S CA 0.177 58.412 58.200 0.058 0.000 0.928 314 S CB 0.023 63.257 63.200 0.057 0.000 0.803 314 S HN 0.285 nan 8.310 nan 0.000 0.506 315 I N 1.609 122.171 120.570 -0.014 0.000 2.163 315 I HA -0.016 4.165 4.170 0.018 0.000 0.240 315 I C 0.270 176.308 176.117 -0.131 0.000 1.081 315 I CA 1.061 62.344 61.300 -0.029 0.000 1.353 315 I CB -0.116 37.872 38.000 -0.020 0.000 1.054 315 I HN 0.131 nan 8.210 nan 0.000 0.407 316 I N 3.035 123.451 120.570 -0.257 0.000 2.347 316 I HA 0.123 4.304 4.170 0.018 0.000 0.294 316 I C -2.288 173.677 176.117 -0.254 0.000 1.090 316 I CA -1.712 59.299 61.300 -0.482 0.000 1.314 316 I CB 0.112 37.827 38.000 -0.475 0.000 1.423 316 I HN -0.134 nan 8.210 nan 0.000 0.503 317 P HA 0.173 nan 4.420 nan 0.000 0.281 317 P C 0.527 177.806 177.300 -0.035 0.000 1.252 317 P CA -0.454 62.617 63.100 -0.049 0.000 0.778 317 P CB 0.841 32.556 31.700 0.026 0.000 0.895 318 M N 0.834 120.428 119.600 -0.009 0.000 2.374 318 M HA -0.064 4.427 4.480 0.018 0.000 0.264 318 M C 0.655 176.970 176.300 0.024 0.000 1.067 318 M CA 0.999 56.304 55.300 0.008 0.000 1.103 318 M CB -1.191 31.420 32.600 0.019 0.000 1.402 318 M HN 0.371 nan 8.290 nan 0.000 0.444 319 N N 2.173 120.890 118.700 0.028 0.000 2.400 319 N HA -0.022 4.729 4.740 0.018 0.000 0.267 319 N C 0.715 176.255 175.510 0.050 0.000 1.208 319 N CA 0.299 53.371 53.050 0.036 0.000 0.951 319 N CB 0.572 39.079 38.487 0.034 0.000 1.227 319 N HN 0.109 nan 8.380 nan 0.000 0.488 320 Q N 2.645 122.478 119.800 0.054 0.000 2.437 320 Q HA -0.072 4.279 4.340 0.018 0.000 0.210 320 Q C 0.596 176.640 176.000 0.073 0.000 0.972 320 Q CA 0.951 56.798 55.803 0.072 0.000 0.903 320 Q CB 0.147 28.936 28.738 0.085 0.000 0.967 320 Q HN 0.682 nan 8.270 nan 0.000 0.486 321 K N 0.029 120.464 120.400 0.057 0.000 2.365 321 K HA 0.065 4.396 4.320 0.018 0.000 0.197 321 K C 0.619 177.252 176.600 0.056 0.000 1.042 321 K CA 0.070 56.386 56.287 0.049 0.000 0.987 321 K CB 0.420 32.941 32.500 0.035 0.000 0.779 321 K HN -0.015 nan 8.250 nan 0.000 0.484 322 R N 2.155 122.697 120.500 0.070 0.000 2.308 322 R HA 0.191 4.542 4.340 0.018 0.000 0.305 322 R C -2.247 174.129 176.300 0.126 0.000 1.053 322 R CA -1.602 54.547 56.100 0.082 0.000 0.957 322 R CB 0.756 31.104 30.300 0.080 0.000 1.022 322 R HN 0.056 nan 8.270 nan 0.000 0.461 323 P HA 0.209 nan 4.420 nan 0.000 0.289 323 P C -1.257 176.154 177.300 0.185 0.000 1.299 323 P CA -0.064 63.076 63.100 0.067 0.000 0.766 323 P CB 0.530 32.219 31.700 -0.019 0.000 1.226 324 Y N -4.568 115.732 120.300 0.001 0.000 2.732 324 Y HA 0.434 4.995 4.550 0.018 0.000 0.342 324 Y C -1.550 174.350 175.900 -0.000 0.000 1.203 324 Y CA -1.324 56.776 58.100 0.001 0.000 1.092 324 Y CB -0.049 38.408 38.460 -0.005 0.000 1.345 324 Y HN 0.098 nan 8.280 nan 0.000 0.458 325 D N 2.052 122.518 120.400 0.110 0.000 2.365 325 D HA 0.142 4.793 4.640 0.018 0.000 0.237 325 D C 0.665 177.014 176.300 0.081 0.000 1.190 325 D CA -0.129 53.896 54.000 0.041 0.000 0.867 325 D CB 1.268 42.134 40.800 0.111 0.000 1.050 325 D HN 0.716 nan 8.370 nan 0.000 0.491 326 I N 4.784 125.275 120.570 -0.131 0.000 2.248 326 I HA -0.281 3.900 4.170 0.018 0.000 0.248 326 I C 1.291 177.344 176.117 -0.108 0.000 1.107 326 I CA 1.585 62.824 61.300 -0.103 0.000 1.373 326 I CB -0.343 37.481 38.000 -0.292 0.000 1.055 326 I HN 0.519 nan 8.210 nan 0.000 0.418 327 Y N 0.774 121.033 120.300 -0.069 0.000 2.241 327 Y HA -0.248 4.312 4.550 0.018 0.000 0.286 327 Y C 2.453 178.327 175.900 -0.043 0.000 1.166 327 Y CA 1.428 59.467 58.100 -0.101 0.000 1.203 327 Y CB -0.371 38.039 38.460 -0.083 0.000 0.977 327 Y HN 0.229 nan 8.280 nan 0.000 0.529 328 E N -0.448 119.843 120.200 0.152 0.000 2.204 328 E HA -0.123 4.238 4.350 0.018 0.000 0.194 328 E C 2.342 178.982 176.600 0.067 0.000 0.989 328 E CA 0.951 57.414 56.400 0.105 0.000 0.824 328 E CB -0.343 29.420 29.700 0.105 0.000 0.756 328 E HN 0.349 nan 8.360 nan 0.000 0.477 329 V N 1.429 121.381 119.914 0.064 0.000 2.346 329 V HA -0.172 3.959 4.120 0.018 0.000 0.244 329 V C 2.390 178.497 176.094 0.020 0.000 1.037 329 V CA 1.143 63.455 62.300 0.021 0.000 1.029 329 V CB -0.390 31.456 31.823 0.038 0.000 0.663 329 V HN 0.170 nan 8.190 nan 0.000 0.454 330 I N 0.905 121.492 120.570 0.028 0.000 2.361 330 I HA -0.209 3.972 4.170 0.018 0.000 0.251 330 I C 2.579 178.798 176.117 0.172 0.000 1.133 330 I CA 1.408 62.769 61.300 0.103 0.000 1.413 330 I CB -0.557 37.328 38.000 -0.193 0.000 1.073 330 I HN 0.282 nan 8.210 nan 0.000 0.424 331 A N 0.635 123.515 122.820 0.100 0.000 2.121 331 A HA -0.119 4.212 4.320 0.018 0.000 0.218 331 A C 2.262 179.896 177.584 0.084 0.000 1.154 331 A CA 1.283 53.387 52.037 0.111 0.000 0.679 331 A CB -0.409 18.644 19.000 0.090 0.000 0.795 331 A HN 0.380 nan 8.150 nan 0.000 0.458 332 R N -1.337 119.186 120.500 0.038 0.000 2.397 332 R HA 0.391 4.742 4.340 0.018 0.000 0.241 332 R C 1.014 177.268 176.300 -0.077 0.000 0.914 332 R CA 0.030 56.126 56.100 -0.007 0.000 1.071 332 R CB 0.182 30.470 30.300 -0.022 0.000 1.116 332 R HN 0.432 nan 8.270 nan 0.000 0.524 333 L N -0.846 120.283 121.223 -0.155 0.000 2.575 333 L HA 0.331 4.682 4.340 0.018 0.000 0.228 333 L C -0.174 176.308 176.870 -0.646 0.000 1.075 333 L CA 0.215 54.779 54.840 -0.461 0.000 0.867 333 L CB 0.423 42.056 42.059 -0.709 0.000 1.097 333 L HN -0.028 nan 8.230 nan 0.000 0.485 334 F N -0.522 119.463 119.950 0.059 0.000 2.538 334 F HA 0.300 4.837 4.527 0.016 0.000 0.325 334 F C 0.134 175.982 175.800 0.080 0.000 1.066 334 F CA -1.325 56.726 58.000 0.085 0.000 0.946 334 F CB 0.914 39.990 39.000 0.127 0.000 1.199 334 F HN -0.217 nan 8.300 nan 0.000 0.473 335 D N 1.609 122.172 120.400 0.271 0.000 2.586 335 D HA -0.038 4.613 4.640 0.018 0.000 0.234 335 D C 0.656 177.048 176.300 0.152 0.000 1.132 335 D CA 1.232 55.329 54.000 0.162 0.000 0.860 335 D CB -0.007 40.868 40.800 0.124 0.000 1.159 335 D HN 0.603 nan 8.370 nan 0.000 0.490 336 N N 1.225 119.993 118.700 0.112 0.000 2.753 336 N HA -0.307 4.444 4.740 0.018 0.000 0.251 336 N C -0.417 175.161 175.510 0.112 0.000 1.097 336 N CA 1.198 54.306 53.050 0.097 0.000 0.786 336 N CB -0.905 37.633 38.487 0.084 0.000 1.137 336 N HN 0.374 nan 8.380 nan 0.000 0.566 337 S N -1.836 113.949 115.700 0.140 0.000 3.473 337 S HA -0.277 4.204 4.470 0.018 0.000 0.339 337 S C -0.013 174.694 174.600 0.178 0.000 1.148 337 S CA 1.447 59.740 58.200 0.156 0.000 0.969 337 S CB -1.187 62.078 63.200 0.109 0.000 0.936 337 S HN 0.635 nan 8.310 nan 0.000 0.530 338 E N -0.307 120.010 120.200 0.196 0.000 2.313 338 E HA 0.679 5.040 4.350 0.018 0.000 0.272 338 E C -0.557 176.227 176.600 0.306 0.000 1.038 338 E CA -0.371 56.148 56.400 0.199 0.000 0.863 338 E CB 0.740 30.526 29.700 0.144 0.000 1.060 338 E HN 0.267 nan 8.360 nan 0.000 0.402 339 F N 0.907 120.897 119.950 0.067 0.000 2.622 339 F HA 0.188 4.726 4.527 0.018 0.000 0.318 339 F C -1.016 174.818 175.800 0.057 0.000 1.135 339 F CA -0.536 57.493 58.000 0.048 0.000 1.015 339 F CB 2.000 41.045 39.000 0.075 0.000 1.275 339 F HN 0.262 nan 8.300 nan 0.000 0.457 340 S N 4.534 119.919 115.700 -0.525 0.000 2.516 340 S HA 0.256 4.737 4.470 0.018 0.000 0.268 340 S C -0.624 173.669 174.600 -0.512 0.000 1.251 340 S CA -0.481 57.526 58.200 -0.321 0.000 1.153 340 S CB 0.018 63.144 63.200 -0.124 0.000 1.009 340 S HN 0.728 nan 8.310 nan 0.000 0.479 341 E N 3.330 123.349 120.200 -0.302 0.000 2.344 341 E HA 0.088 4.449 4.350 0.018 0.000 0.270 341 E C -0.973 175.592 176.600 -0.058 0.000 1.021 341 E CA -0.372 55.932 56.400 -0.159 0.000 0.887 341 E CB 0.447 30.257 29.700 0.183 0.000 0.997 341 E HN 0.653 nan 8.360 nan 0.000 0.429 342 Y N 5.108 125.257 120.300 -0.252 0.000 2.365 342 Y HA 0.142 4.703 4.550 0.018 0.000 0.340 342 Y C -0.158 175.597 175.900 -0.242 0.000 1.016 342 Y CA -0.346 57.636 58.100 -0.197 0.000 1.196 342 Y CB 0.466 38.804 38.460 -0.203 0.000 1.167 342 Y HN 0.677 nan 8.280 nan 0.000 0.509 343 K N 3.156 123.073 120.400 -0.807 0.000 3.150 343 K HA -0.276 4.055 4.320 0.018 0.000 0.267 343 K C -0.306 176.080 176.600 -0.356 0.000 1.028 343 K CA 0.823 56.415 56.287 -1.159 0.000 0.753 343 K CB -0.837 30.743 32.500 -1.534 0.000 1.288 343 K HN 0.613 nan 8.250 nan 0.000 0.473 344 K N 0.690 121.054 120.400 -0.060 0.000 2.491 344 K HA 0.068 4.399 4.320 0.018 0.000 0.279 344 K C 1.297 177.992 176.600 0.159 0.000 1.026 344 K CA 1.690 58.025 56.287 0.080 0.000 1.070 344 K CB 0.300 32.871 32.500 0.118 0.000 0.887 344 K HN 0.468 nan 8.250 nan 0.000 0.481 345 G N 2.806 111.668 108.800 0.104 0.000 2.279 345 G HA2 -0.297 3.674 3.960 0.018 0.000 0.223 345 G HA3 -0.297 3.674 3.960 0.018 0.000 0.223 345 G C -0.601 174.387 174.900 0.146 0.000 1.015 345 G CA 0.218 45.386 45.100 0.112 0.000 0.621 345 G HN 0.653 nan 8.290 nan 0.000 0.506 346 Y N 1.758 122.080 120.300 0.037 0.000 2.320 346 Y HA 0.454 5.015 4.550 0.018 0.000 0.334 346 Y C 0.993 176.876 175.900 -0.028 0.000 1.055 346 Y CA 0.073 58.187 58.100 0.022 0.000 1.143 346 Y CB 1.400 39.843 38.460 -0.029 0.000 1.193 346 Y HN 1.497 nan 8.280 nan 0.000 0.477 347 G N 7.653 116.150 108.800 -0.506 0.000 2.351 347 G HA2 -0.206 3.765 3.960 0.018 0.000 0.297 347 G HA3 -0.206 3.765 3.960 0.018 0.000 0.297 347 G C -1.809 172.964 174.900 -0.213 0.000 1.054 347 G CA -0.077 44.835 45.100 -0.314 0.000 1.123 347 G HN 0.625 nan 8.290 nan 0.000 0.512 348 P HA -0.084 nan 4.420 nan 0.000 0.228 348 P C 1.566 178.729 177.300 -0.228 0.000 1.151 348 P CA 1.387 64.300 63.100 -0.311 0.000 0.770 348 P CB 0.277 31.685 31.700 -0.488 0.000 0.786 349 E N -1.150 118.953 120.200 -0.161 0.000 2.427 349 E HA -0.019 4.342 4.350 0.018 0.000 0.196 349 E C 0.497 177.084 176.600 -0.022 0.000 1.028 349 E CA 0.613 57.007 56.400 -0.011 0.000 0.864 349 E CB -0.184 29.659 29.700 0.238 0.000 0.813 349 E HN 0.194 nan 8.360 nan 0.000 0.514 350 M N 1.215 120.789 119.600 -0.043 0.000 2.535 350 M HA 0.383 4.874 4.480 0.018 0.000 0.314 350 M C -0.849 175.392 176.300 -0.098 0.000 1.153 350 M CA -1.238 54.030 55.300 -0.054 0.000 0.924 350 M CB 2.264 34.861 32.600 -0.005 0.000 1.710 350 M HN -0.255 nan 8.290 nan 0.000 0.451 351 V N 2.121 121.949 119.914 -0.143 0.000 2.370 351 V HA 0.624 4.755 4.120 0.018 0.000 0.283 351 V C -0.007 176.007 176.094 -0.133 0.000 1.023 351 V CA -0.485 61.729 62.300 -0.144 0.000 0.857 351 V CB 1.547 33.176 31.823 -0.323 0.000 0.985 351 V HN 0.967 nan 8.190 nan 0.000 0.443 352 T N 1.420 115.864 114.554 -0.184 0.000 2.841 352 T HA 0.886 5.247 4.350 0.018 0.000 0.285 352 T C -0.173 174.102 174.700 -0.707 0.000 0.991 352 T CA -0.337 61.413 62.100 -0.584 0.000 0.966 352 T CB 1.704 70.082 68.868 -0.817 0.000 0.962 352 T HN 1.141 nan 8.240 nan 0.000 0.438 353 G N 1.960 110.324 108.800 -0.727 0.000 2.523 353 G HA2 0.530 4.501 3.960 0.018 0.000 0.291 353 G HA3 0.530 4.501 3.960 0.018 0.000 0.291 353 G C -1.707 172.953 174.900 -0.401 0.000 1.450 353 G CA -1.129 43.553 45.100 -0.696 0.000 0.790 353 G HN 0.870 nan 8.290 nan 0.000 0.496 354 L N 0.548 121.556 121.223 -0.358 0.000 2.326 354 L HA 0.704 5.055 4.340 0.018 0.000 0.278 354 L C 0.761 177.442 176.870 -0.316 0.000 1.092 354 L CA -0.404 54.339 54.840 -0.161 0.000 0.810 354 L CB 1.373 43.430 42.059 -0.003 0.000 1.153 354 L HN 0.855 nan 8.230 nan 0.000 0.439 355 A N 3.717 126.429 122.820 -0.179 0.000 2.504 355 A HA 0.827 5.158 4.320 0.018 0.000 0.285 355 A C -1.274 176.295 177.584 -0.024 0.000 1.261 355 A CA -0.762 51.201 52.037 -0.123 0.000 0.741 355 A CB 1.679 20.428 19.000 -0.418 0.000 1.327 355 A HN 0.652 nan 8.150 nan 0.000 0.441 356 K N -0.135 120.321 120.400 0.094 0.000 2.378 356 K HA 0.641 4.972 4.320 0.018 0.000 0.252 356 K C -1.779 174.971 176.600 0.251 0.000 0.931 356 K CA -0.627 55.727 56.287 0.112 0.000 0.794 356 K CB 2.504 35.036 32.500 0.053 0.000 1.181 356 K HN 0.309 nan 8.250 nan 0.000 0.425 357 V N 3.482 123.510 119.914 0.190 0.000 2.380 357 V HA 0.152 4.283 4.120 0.018 0.000 0.286 357 V C -0.499 175.649 176.094 0.089 0.000 1.015 357 V CA -1.040 61.378 62.300 0.196 0.000 0.834 357 V CB 1.037 33.006 31.823 0.242 0.000 1.009 357 V HN 0.850 nan 8.190 nan 0.000 0.428 358 N N 4.146 122.893 118.700 0.078 0.000 2.714 358 N HA -0.221 4.530 4.740 0.018 0.000 0.252 358 N C 1.263 176.775 175.510 0.003 0.000 1.014 358 N CA 1.693 54.776 53.050 0.054 0.000 0.735 358 N CB -1.060 37.477 38.487 0.083 0.000 0.924 358 N HN 1.511 nan 8.380 nan 0.000 0.540 359 G N -2.213 106.568 108.800 -0.031 0.000 2.205 359 G HA2 -0.327 3.644 3.960 0.018 0.000 0.261 359 G HA3 -0.327 3.644 3.960 0.018 0.000 0.261 359 G C 0.022 174.811 174.900 -0.184 0.000 0.980 359 G CA 0.535 45.560 45.100 -0.125 0.000 0.632 359 G HN 0.446 nan 8.290 nan 0.000 0.533 360 L N 1.029 122.150 121.223 -0.171 0.000 2.307 360 L HA 0.580 4.931 4.340 0.018 0.000 0.282 360 L C 1.026 177.773 176.870 -0.204 0.000 1.051 360 L CA -1.071 53.568 54.840 -0.335 0.000 0.804 360 L CB 1.426 43.177 42.059 -0.512 0.000 1.197 360 L HN 0.009 nan 8.230 nan 0.000 0.431 361 L N 4.156 125.231 121.223 -0.247 0.000 2.462 361 L HA 0.260 4.611 4.340 0.018 0.000 0.272 361 L C 0.011 176.921 176.870 0.066 0.000 1.166 361 L CA -0.176 54.606 54.840 -0.097 0.000 0.880 361 L CB 0.695 42.658 42.059 -0.161 0.000 1.142 361 L HN 0.446 nan 8.230 nan 0.000 0.473 362 V N 0.308 120.253 119.914 0.053 0.000 2.914 362 V HA 0.874 5.005 4.120 0.018 0.000 0.314 362 V C 0.105 176.196 176.094 -0.005 0.000 1.084 362 V CA -0.663 61.684 62.300 0.077 0.000 0.963 362 V CB 1.690 33.617 31.823 0.174 0.000 1.025 362 V HN 0.702 nan 8.190 nan 0.000 0.432 363 G N 1.500 110.289 108.800 -0.018 0.000 2.338 363 G HA2 0.584 4.555 3.960 0.018 0.000 0.298 363 G HA3 0.584 4.555 3.960 0.018 0.000 0.298 363 G C -0.829 174.097 174.900 0.043 0.000 1.140 363 G CA -0.532 44.599 45.100 0.053 0.000 0.860 363 G HN 1.022 nan 8.290 nan 0.000 0.470 364 V N 3.660 123.624 119.914 0.083 0.000 2.459 364 V HA 0.505 4.636 4.120 0.018 0.000 0.295 364 V C -0.077 175.965 176.094 -0.087 0.000 1.029 364 V CA -0.583 61.701 62.300 -0.026 0.000 0.874 364 V CB 1.528 33.330 31.823 -0.035 0.000 0.985 364 V HN 0.620 nan 8.190 nan 0.000 0.438 365 I N 3.887 124.329 120.570 -0.213 0.000 2.478 365 I HA 0.817 4.998 4.170 0.018 0.000 0.287 365 I C -0.138 175.934 176.117 -0.076 0.000 1.042 365 I CA -0.497 60.654 61.300 -0.248 0.000 1.067 365 I CB 1.913 39.560 38.000 -0.589 0.000 1.233 365 I HN 0.717 nan 8.210 nan 0.000 0.431 366 A N 5.619 128.401 122.820 -0.065 0.000 2.520 366 A HA 0.564 4.895 4.320 0.018 0.000 0.298 366 A C -1.010 176.534 177.584 -0.066 0.000 1.051 366 A CA -0.824 51.189 52.037 -0.040 0.000 0.690 366 A CB 1.424 20.367 19.000 -0.095 0.000 1.281 366 A HN 0.678 nan 8.150 nan 0.000 0.402 367 N N 0.632 119.310 118.700 -0.035 0.000 2.513 367 N HA 0.276 5.027 4.740 0.018 0.000 0.268 367 N C -0.438 174.981 175.510 -0.152 0.000 1.180 367 N CA 0.117 53.130 53.050 -0.062 0.000 0.948 367 N CB 1.475 39.942 38.487 -0.034 0.000 1.083 367 N HN 0.368 nan 8.380 nan 0.000 0.455 368 V N 2.751 122.571 119.914 -0.157 0.000 2.509 368 V HA 0.132 4.263 4.120 0.018 0.000 0.284 368 V C 0.394 176.365 176.094 -0.204 0.000 1.047 368 V CA -0.553 61.619 62.300 -0.213 0.000 0.952 368 V CB 1.500 33.222 31.823 -0.167 0.000 0.988 368 V HN 0.521 nan 8.190 nan 0.000 0.469 369 Q N 2.075 121.691 119.800 -0.307 0.000 2.204 369 Q HA 0.771 5.122 4.340 0.018 0.000 0.254 369 Q C 0.402 176.301 176.000 -0.167 0.000 0.981 369 Q CA 0.262 55.901 55.803 -0.273 0.000 0.897 369 Q CB 1.840 30.282 28.738 -0.493 0.000 1.273 369 Q HN 1.147 nan 8.270 nan 0.000 0.464 370 G N -0.372 108.369 108.800 -0.099 0.000 2.661 370 G HA2 -0.147 3.824 3.960 0.018 0.000 0.685 370 G HA3 -0.147 3.824 3.960 0.018 0.000 0.685 370 G C -1.194 173.688 174.900 -0.030 0.000 1.298 370 G CA -0.942 44.126 45.100 -0.054 0.000 0.855 370 G HN 0.353 nan 8.290 nan 0.000 0.560 371 L N -0.456 120.756 121.223 -0.019 0.000 2.417 371 L HA 0.596 4.947 4.340 0.018 0.000 0.268 371 L C 0.696 177.547 176.870 -0.031 0.000 1.158 371 L CA -0.214 54.620 54.840 -0.011 0.000 0.819 371 L CB 0.824 42.880 42.059 -0.006 0.000 1.112 371 L HN 0.466 nan 8.230 nan 0.000 0.458 372 L N 3.684 124.887 121.223 -0.032 0.000 2.337 372 L HA 0.382 4.733 4.340 0.018 0.000 0.269 372 L C -0.124 176.722 176.870 -0.041 0.000 1.018 372 L CA -0.564 54.233 54.840 -0.071 0.000 0.876 372 L CB 1.271 43.252 42.059 -0.131 0.000 1.236 372 L HN 0.556 nan 8.230 nan 0.000 0.436 373 M N 3.639 123.214 119.600 -0.041 0.000 2.248 373 M HA 0.062 4.553 4.480 0.018 0.000 0.345 373 M C 0.755 177.049 176.300 -0.010 0.000 1.243 373 M CA 0.513 55.798 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 0.604 nan 8.290 nan 0.000 0.450 374 N N 3.294 121.987 118.700 -0.010 0.000 2.727 374 N HA -0.254 4.497 4.740 0.018 0.000 0.251 374 N C -2.229 173.299 175.510 0.030 0.000 1.040 374 N CA 1.100 54.144 53.050 -0.009 0.000 0.712 374 N CB -1.234 37.250 38.487 -0.006 0.000 0.912 374 N HN 0.720 nan 8.380 nan 0.000 0.545 375 Y N -0.899 119.275 120.300 -0.210 0.000 2.604 375 Y HA 0.541 5.103 4.550 0.019 0.000 0.331 375 Y C -2.679 172.946 175.900 -0.458 0.000 1.158 375 Y CA -1.511 56.397 58.100 -0.320 0.000 1.056 375 Y CB 1.668 39.941 38.460 -0.312 0.000 1.330 375 Y HN 0.009 nan 8.280 nan 0.000 0.457 376 P HA 0.077 nan 4.420 nan 0.000 0.276 376 P C 0.016 176.710 177.300 -1.010 0.000 1.244 376 P CA 0.098 62.094 63.100 -1.840 0.000 0.801 376 P CB 0.981 31.550 31.700 -1.886 0.000 1.006 377 E N 1.998 121.775 120.200 -0.705 0.000 2.333 377 E HA -0.204 4.157 4.350 0.018 0.000 0.198 377 E C 1.016 177.510 176.600 -0.175 0.000 1.007 377 E CA 1.609 57.848 56.400 -0.268 0.000 0.845 377 E CB -1.156 28.507 29.700 -0.061 0.000 0.766 377 E HN 0.658 nan 8.360 nan 0.000 0.507 378 Y N 0.281 120.493 120.300 -0.148 0.000 2.466 378 Y HA 0.474 5.035 4.550 0.018 0.000 0.272 378 Y C 0.289 176.147 175.900 -0.070 0.000 1.169 378 Y CA -0.791 57.261 58.100 -0.080 0.000 1.285 378 Y CB 0.035 38.461 38.460 -0.057 0.000 1.078 378 Y HN -0.249 nan 8.280 nan 0.000 0.523 379 K N 1.408 121.651 120.400 -0.261 0.000 2.316 379 K HA 0.290 4.621 4.320 0.018 0.000 0.251 379 K C -0.544 175.984 176.600 -0.121 0.000 0.934 379 K CA -0.917 55.281 56.287 -0.149 0.000 0.802 379 K CB 1.594 33.961 32.500 -0.221 0.000 1.171 379 K HN 0.008 nan 8.250 nan 0.000 0.426 380 Q N 1.581 121.346 119.800 -0.057 0.000 2.314 380 Q HA 0.098 4.449 4.340 0.018 0.000 0.258 380 Q C -0.549 175.421 176.000 -0.051 0.000 0.954 380 Q CA 0.022 55.798 55.803 -0.044 0.000 0.890 380 Q CB 0.545 29.271 28.738 -0.020 0.000 1.210 380 Q HN 0.618 nan 8.270 nan 0.000 0.410 381 N N 0.501 119.173 118.700 -0.048 0.000 2.669 381 N HA -0.186 4.565 4.740 0.018 0.000 0.266 381 N C -0.983 174.497 175.510 -0.050 0.000 1.024 381 N CA 0.603 53.629 53.050 -0.041 0.000 0.766 381 N CB -0.389 38.083 38.487 -0.025 0.000 0.898 381 N HN 0.395 nan 8.380 nan 0.000 0.548 382 S N -0.128 115.526 115.700 -0.076 0.000 2.568 382 S HA 0.749 5.230 4.470 0.018 0.000 0.293 382 S C -0.568 173.982 174.600 -0.083 0.000 1.089 382 S CA -0.697 57.449 58.200 -0.091 0.000 0.945 382 S CB 1.608 64.713 63.200 -0.159 0.000 1.077 382 S HN 0.094 nan 8.310 nan 0.000 0.485 383 V N 2.854 122.730 119.914 -0.063 0.000 2.444 383 V HA 0.611 4.742 4.120 0.018 0.000 0.294 383 V C 0.843 176.911 176.094 -0.043 0.000 1.022 383 V CA -0.598 61.676 62.300 -0.043 0.000 0.850 383 V CB 1.254 33.066 31.823 -0.017 0.000 0.992 383 V HN 0.993 nan 8.190 nan 0.000 0.426 384 G N 5.105 113.868 108.800 -0.060 0.000 2.432 384 G HA2 0.518 4.489 3.960 0.018 0.000 0.257 384 G HA3 0.518 4.489 3.960 0.018 0.000 0.257 384 G C -0.373 174.582 174.900 0.093 0.000 1.238 384 G CA -0.449 44.614 45.100 -0.061 0.000 0.838 384 G HN 0.496 nan 8.290 nan 0.000 0.547 385 I N 2.216 122.933 120.570 0.246 0.000 2.312 385 I HA 0.235 4.416 4.170 0.018 0.000 0.291 385 I C 1.294 177.526 176.117 0.192 0.000 1.031 385 I CA -0.842 60.562 61.300 0.174 0.000 1.293 385 I CB 0.318 38.405 38.000 0.144 0.000 1.403 385 I HN 0.497 nan 8.210 nan 0.000 0.484 386 G N 3.747 112.599 108.800 0.085 0.000 2.414 386 G HA2 0.351 4.322 3.960 0.018 0.000 0.236 386 G HA3 0.351 4.322 3.960 0.018 0.000 0.236 386 G C 0.951 175.863 174.900 0.020 0.000 1.293 386 G CA 0.406 45.526 45.100 0.034 0.000 0.869 386 G HN 1.205 nan 8.290 nan 0.000 0.556 387 G N 0.755 109.556 108.800 0.002 0.000 2.234 387 G HA2 -0.236 3.735 3.960 0.018 0.000 0.235 387 G HA3 -0.236 3.735 3.960 0.018 0.000 0.235 387 G C 0.569 175.460 174.900 -0.015 0.000 0.997 387 G CA 0.692 45.785 45.100 -0.011 0.000 0.623 387 G HN 0.809 nan 8.290 nan 0.000 0.514 388 K N -0.146 120.253 120.400 -0.001 0.000 2.132 388 K HA 0.784 5.115 4.320 0.018 0.000 0.241 388 K C -0.117 176.358 176.600 -0.209 0.000 1.000 388 K CA -0.671 55.535 56.287 -0.135 0.000 0.911 388 K CB 1.322 33.694 32.500 -0.212 0.000 1.093 388 K HN 0.154 nan 8.250 nan 0.000 0.460 389 L N 2.159 123.157 121.223 -0.375 0.000 2.341 389 L HA 0.472 4.823 4.340 0.018 0.000 0.278 389 L C -0.949 175.676 176.870 -0.408 0.000 1.005 389 L CA -0.835 53.864 54.840 -0.236 0.000 0.818 389 L CB 0.672 42.679 42.059 -0.088 0.000 1.259 389 L HN 0.572 nan 8.230 nan 0.000 0.418 390 Y N 0.329 120.702 120.300 0.122 0.000 2.805 390 Y HA 0.420 4.981 4.550 0.018 0.000 0.321 390 Y C 1.165 177.143 175.900 0.131 0.000 1.203 390 Y CA -0.876 57.319 58.100 0.157 0.000 1.165 390 Y CB 0.990 39.532 38.460 0.137 0.000 1.371 390 Y HN 0.421 nan 8.280 nan 0.000 0.564 391 R N 0.137 120.848 120.500 0.353 0.000 2.080 391 R HA -0.193 4.158 4.340 0.018 0.000 0.236 391 R C 1.549 177.932 176.300 0.137 0.000 1.137 391 R CA 2.417 58.630 56.100 0.189 0.000 0.943 391 R CB -0.239 30.167 30.300 0.177 0.000 0.846 391 R HN 0.834 nan 8.270 nan 0.000 0.431 392 Q N -0.792 119.052 119.800 0.073 0.000 2.079 392 Q HA -0.081 4.270 4.340 0.018 0.000 0.200 392 Q C 2.159 178.047 176.000 -0.187 0.000 0.974 392 Q CA 1.342 56.975 55.803 -0.283 0.000 0.840 392 Q CB -0.244 28.101 28.738 -0.655 0.000 0.898 392 Q HN 0.568 nan 8.270 nan 0.000 0.430 393 G N 1.447 110.259 108.800 0.019 0.000 2.491 393 G HA2 -0.265 3.706 3.960 0.018 0.000 0.218 393 G HA3 -0.265 3.706 3.960 0.018 0.000 0.218 393 G C 1.435 176.400 174.900 0.108 0.000 1.180 393 G CA 0.848 45.990 45.100 0.069 0.000 0.774 393 G HN 0.165 nan 8.290 nan 0.000 0.562 394 L N 0.059 121.355 121.223 0.123 0.000 2.017 394 L HA -0.004 4.347 4.340 0.018 0.000 0.208 394 L C 2.897 179.864 176.870 0.162 0.000 1.073 394 L CA 0.787 55.706 54.840 0.132 0.000 0.745 394 L CB -0.334 41.785 42.059 0.101 0.000 0.894 394 L HN 0.200 nan 8.230 nan 0.000 0.432 395 I N -0.290 120.387 120.570 0.179 0.000 2.226 395 I HA -0.319 3.862 4.170 0.018 0.000 0.245 395 I C 2.690 178.985 176.117 0.296 0.000 1.100 395 I CA 1.324 62.763 61.300 0.232 0.000 1.374 395 I CB -0.327 37.845 38.000 0.286 0.000 1.057 395 I HN 0.258 nan 8.210 nan 0.000 0.413 396 K N 1.276 121.878 120.400 0.336 0.000 2.009 396 K HA -0.215 4.116 4.320 0.018 0.000 0.210 396 K C 2.249 179.047 176.600 0.331 0.000 1.049 396 K CA 1.733 58.255 56.287 0.392 0.000 0.929 396 K CB -0.101 32.579 32.500 0.300 0.000 0.714 396 K HN 0.170 nan 8.250 nan 0.000 0.440 397 M N 0.867 120.612 119.600 0.242 0.000 2.080 397 M HA -0.208 4.283 4.480 0.018 0.000 0.260 397 M C 2.040 178.489 176.300 0.249 0.000 1.068 397 M CA 1.485 56.930 55.300 0.242 0.000 1.109 397 M CB -0.590 32.163 32.600 0.256 0.000 1.342 397 M HN 0.256 nan 8.290 nan 0.000 0.405 398 N N 0.511 119.345 118.700 0.223 0.000 2.037 398 N HA -0.201 4.550 4.740 0.018 0.000 0.196 398 N C 1.558 177.156 175.510 0.146 0.000 1.034 398 N CA 1.775 54.935 53.050 0.184 0.000 0.861 398 N CB -0.283 38.303 38.487 0.164 0.000 1.039 398 N HN 0.510 nan 8.380 nan 0.000 0.427 399 E N -0.237 120.067 120.200 0.173 0.000 2.051 399 E HA -0.161 4.200 4.350 0.018 0.000 0.192 399 E C 1.805 178.393 176.600 -0.021 0.000 0.991 399 E CA 0.723 57.197 56.400 0.123 0.000 0.799 399 E CB -0.242 29.609 29.700 0.252 0.000 0.748 399 E HN 0.268 nan 8.360 nan 0.000 0.449 400 F N 1.319 121.142 119.950 -0.212 0.000 2.134 400 F HA -0.195 4.343 4.527 0.018 0.000 0.299 400 F C 2.108 177.749 175.800 -0.264 0.000 1.097 400 F CA 0.953 58.688 58.000 -0.441 0.000 1.264 400 F CB -0.225 38.562 39.000 -0.354 0.000 1.001 400 F HN -0.204 nan 8.300 nan 0.000 0.479 401 V N -0.598 119.238 119.914 -0.131 0.000 2.343 401 V HA -0.298 3.833 4.120 0.018 0.000 0.247 401 V C 2.306 178.297 176.094 -0.171 0.000 1.051 401 V CA 2.367 64.579 62.300 -0.145 0.000 1.036 401 V CB -1.039 30.842 31.823 0.097 0.000 0.654 401 V HN 0.384 nan 8.190 nan 0.000 0.451 402 T N 0.126 114.616 114.554 -0.108 0.000 2.812 402 T HA -0.048 4.313 4.350 0.018 0.000 0.264 402 T C 1.887 176.498 174.700 -0.150 0.000 1.042 402 T CA 1.259 63.310 62.100 -0.081 0.000 1.140 402 T CB -0.204 68.656 68.868 -0.014 0.000 0.870 402 T HN 0.269 nan 8.240 nan 0.000 0.445 403 L N 0.358 121.440 121.223 -0.234 0.000 2.017 403 L HA -0.112 4.239 4.340 0.018 0.000 0.208 403 L C 2.841 179.515 176.870 -0.326 0.000 1.073 403 L CA 1.025 55.700 54.840 -0.275 0.000 0.745 403 L CB -0.577 41.266 42.059 -0.360 0.000 0.894 403 L HN 0.372 nan 8.230 nan 0.000 0.432 404 C N -0.527 118.480 119.300 -0.488 0.000 2.440 404 C HA -0.108 4.363 4.460 0.018 0.000 0.278 404 C C 3.110 177.941 174.990 -0.266 0.000 1.295 404 C CA 0.533 59.282 59.018 -0.449 0.000 1.738 404 C CB -1.017 26.342 27.740 -0.635 0.000 1.987 404 C HN 0.615 nan 8.230 nan 0.000 0.492 405 A N 0.681 123.372 122.820 -0.215 0.000 1.865 405 A HA -0.242 4.089 4.320 0.018 0.000 0.217 405 A C 2.321 179.830 177.584 -0.124 0.000 1.191 405 A CA 1.868 53.819 52.037 -0.143 0.000 0.623 405 A CB -0.736 18.202 19.000 -0.104 0.000 0.826 405 A HN 0.622 nan 8.150 nan 0.000 0.444 406 R N -0.409 120.020 120.500 -0.118 0.000 2.096 406 R HA -0.199 4.152 4.340 0.018 0.000 0.240 406 R C 0.743 176.985 176.300 -0.098 0.000 1.139 406 R CA 2.051 58.094 56.100 -0.094 0.000 0.952 406 R CB -0.418 29.830 30.300 -0.087 0.000 0.854 406 R HN 0.433 nan 8.270 nan 0.000 0.436 407 D N 0.006 120.332 120.400 -0.122 0.000 2.349 407 D HA -0.009 4.642 4.640 0.018 0.000 0.224 407 D C 0.072 176.310 176.300 -0.104 0.000 1.029 407 D CA 0.273 54.209 54.000 -0.107 0.000 0.879 407 D CB 0.090 40.818 40.800 -0.120 0.000 0.906 407 D HN 0.069 nan 8.370 nan 0.000 0.528 408 R N -0.443 119.981 120.500 -0.127 0.000 3.531 408 R HA -0.156 4.195 4.340 0.018 0.000 0.280 408 R C -0.668 175.520 176.300 -0.187 0.000 1.130 408 R CA 0.249 56.256 56.100 -0.155 0.000 0.757 408 R CB -2.476 27.743 30.300 -0.135 0.000 1.218 408 R HN 0.270 nan 8.270 nan 0.000 0.454 409 I N 1.221 121.689 120.570 -0.171 0.000 2.312 409 I HA 0.295 4.476 4.170 0.018 0.000 0.290 409 I C -1.835 174.189 176.117 -0.155 0.000 1.008 409 I CA -2.379 58.836 61.300 -0.141 0.000 1.226 409 I CB 1.503 39.420 38.000 -0.137 0.000 1.371 409 I HN -0.160 nan 8.210 nan 0.000 0.468 410 P HA 0.162 nan 4.420 nan 0.000 0.269 410 P C -0.906 176.412 177.300 0.030 0.000 1.209 410 P CA -0.072 63.008 63.100 -0.034 0.000 0.776 410 P CB 0.559 32.251 31.700 -0.013 0.000 0.876 411 L N 3.231 124.479 121.223 0.042 0.000 2.307 411 L HA 0.497 4.848 4.340 0.018 0.000 0.284 411 L C 0.115 176.945 176.870 -0.067 0.000 1.023 411 L CA -0.492 54.293 54.840 -0.091 0.000 0.810 411 L CB 0.941 42.891 42.059 -0.183 0.000 1.231 411 L HN 0.214 nan 8.230 nan 0.000 0.423 412 I N 1.721 122.218 120.570 -0.121 0.000 2.382 412 I HA 0.249 4.430 4.170 0.018 0.000 0.286 412 I C -1.160 174.902 176.117 -0.091 0.000 1.002 412 I CA -0.340 60.931 61.300 -0.047 0.000 1.135 412 I CB 1.227 39.295 38.000 0.114 0.000 1.288 412 I HN 0.482 nan 8.210 nan 0.000 0.448 413 W N 7.170 128.453 121.300 -0.028 0.000 2.391 413 W HA 0.530 5.202 4.660 0.019 0.000 0.311 413 W C -0.656 175.861 176.519 -0.004 0.000 1.087 413 W CA -0.471 56.871 57.345 -0.004 0.000 1.209 413 W CB 0.812 30.256 29.460 -0.028 0.000 1.273 413 W HN 0.182 nan 8.180 nan 0.000 0.482 414 L N 4.271 125.613 121.223 0.199 0.000 2.272 414 L HA 0.353 4.704 4.340 0.018 0.000 0.284 414 L C 0.175 177.117 176.870 0.120 0.000 1.045 414 L CA -0.697 54.218 54.840 0.126 0.000 0.842 414 L CB 0.371 42.481 42.059 0.085 0.000 1.224 414 L HN 0.368 nan 8.230 nan 0.000 0.430 415 Q N 2.819 122.679 119.800 0.100 0.000 2.267 415 Q HA 0.258 4.609 4.340 0.018 0.000 0.255 415 Q C -0.827 175.179 176.000 0.010 0.000 0.923 415 Q CA -0.179 55.659 55.803 0.058 0.000 0.925 415 Q CB 1.980 30.740 28.738 0.037 0.000 1.195 415 Q HN 0.355 nan 8.270 nan 0.000 0.417 416 D N 2.061 122.467 120.400 0.009 0.000 2.527 416 D HA 0.169 4.820 4.640 0.018 0.000 0.242 416 D C -1.615 174.671 176.300 -0.023 0.000 1.285 416 D CA 0.014 54.015 54.000 0.002 0.000 0.886 416 D CB 1.063 41.927 40.800 0.107 0.000 1.402 416 D HN 0.393 nan 8.370 nan 0.000 0.528 417 T N 0.133 114.645 114.554 -0.070 0.000 2.900 417 T HA 0.538 4.899 4.350 0.018 0.000 0.295 417 T C 0.636 175.290 174.700 -0.077 0.000 1.044 417 T CA -0.351 61.711 62.100 -0.064 0.000 0.995 417 T CB 1.360 70.192 68.868 -0.061 0.000 1.072 417 T HN 0.168 nan 8.240 nan 0.000 0.473 418 T N -0.024 114.502 114.554 -0.046 0.000 3.145 418 T HA 0.617 4.978 4.350 0.018 0.000 0.281 418 T C 0.862 175.538 174.700 -0.041 0.000 1.003 418 T CA 0.307 62.395 62.100 -0.020 0.000 0.901 418 T CB -0.261 68.618 68.868 0.019 0.000 1.112 418 T HN 1.421 nan 8.240 nan 0.000 0.535 419 G N 1.196 109.950 108.800 -0.076 0.000 2.497 419 G HA2 0.089 4.060 3.960 0.018 0.000 0.686 419 G HA3 0.089 4.060 3.960 0.018 0.000 0.686 419 G C -0.908 173.912 174.900 -0.132 0.000 1.288 419 G CA -0.913 44.130 45.100 -0.094 0.000 0.899 419 G HN 0.468 nan 8.290 nan 0.000 0.608 420 I N 0.589 121.082 120.570 -0.128 0.000 2.638 420 I HA 0.202 4.383 4.170 0.018 0.000 0.286 420 I C 0.814 176.824 176.117 -0.178 0.000 1.088 420 I CA -0.189 61.012 61.300 -0.165 0.000 1.397 420 I CB 0.892 38.832 38.000 -0.101 0.000 1.414 420 I HN 0.622 nan 8.210 nan 0.000 0.566 421 D N 4.195 124.435 120.400 -0.266 0.000 2.488 421 D HA 0.186 4.837 4.640 0.018 0.000 0.238 421 D C -0.450 175.831 176.300 -0.032 0.000 1.138 421 D CA -0.006 53.905 54.000 -0.148 0.000 0.873 421 D CB 0.836 41.595 40.800 -0.068 0.000 1.183 421 D HN 0.260 nan 8.370 nan 0.000 0.458 422 V N 0.535 120.452 119.914 0.005 0.000 3.093 422 V HA 1.021 5.152 4.120 0.018 0.000 0.320 422 V C 0.453 176.569 176.094 0.037 0.000 1.093 422 V CA 0.001 62.307 62.300 0.009 0.000 1.016 422 V CB 0.939 32.763 31.823 0.002 0.000 1.096 422 V HN 0.965 nan 8.190 nan 0.000 0.452 423 G N 1.124 109.937 108.800 0.021 0.000 2.617 423 G HA2 -0.079 3.892 3.960 0.018 0.000 0.686 423 G HA3 -0.079 3.892 3.960 0.018 0.000 0.686 423 G C -0.334 174.574 174.900 0.014 0.000 1.214 423 G CA 0.057 45.174 45.100 0.028 0.000 0.796 423 G HN 0.881 nan 8.290 nan 0.000 0.654 424 D N 0.126 120.533 120.400 0.011 0.000 2.178 424 D HA -0.045 4.606 4.640 0.018 0.000 0.201 424 D C 2.243 178.536 176.300 -0.011 0.000 0.980 424 D CA 1.579 55.577 54.000 -0.004 0.000 0.842 424 D CB 0.122 40.922 40.800 0.001 0.000 0.948 424 D HN 0.699 nan 8.370 nan 0.000 0.472 425 E N 0.399 120.615 120.200 0.027 0.000 2.051 425 E HA -0.142 4.219 4.350 0.018 0.000 0.192 425 E C 2.102 178.643 176.600 -0.099 0.000 0.991 425 E CA 1.083 57.513 56.400 0.050 0.000 0.799 425 E CB -0.032 29.775 29.700 0.178 0.000 0.748 425 E HN 0.197 nan 8.360 nan 0.000 0.449 426 A N 1.460 124.240 122.820 -0.066 0.000 1.902 426 A HA -0.215 4.116 4.320 0.018 0.000 0.217 426 A C 1.983 179.414 177.584 -0.255 0.000 1.181 426 A CA 1.273 53.158 52.037 -0.253 0.000 0.623 426 A CB -0.313 18.686 19.000 -0.002 0.000 0.818 426 A HN 0.081 nan 8.150 nan 0.000 0.443 427 E N 0.385 120.507 120.200 -0.130 0.000 2.051 427 E HA -0.183 4.178 4.350 0.018 0.000 0.192 427 E C 1.890 178.420 176.600 -0.118 0.000 0.991 427 E CA 1.380 57.720 56.400 -0.100 0.000 0.799 427 E CB -0.382 29.285 29.700 -0.055 0.000 0.748 427 E HN 0.654 nan 8.360 nan 0.000 0.449 428 K N 0.450 120.778 120.400 -0.120 0.000 2.280 428 K HA -0.024 4.307 4.320 0.018 0.000 0.202 428 K C 1.817 178.324 176.600 -0.156 0.000 1.047 428 K CA 0.902 57.126 56.287 -0.106 0.000 0.942 428 K CB -0.026 32.433 32.500 -0.069 0.000 0.739 428 K HN 0.016 nan 8.250 nan 0.000 0.457 429 A N 0.929 123.567 122.820 -0.303 0.000 2.235 429 A HA -0.060 4.271 4.320 0.018 0.000 0.208 429 A C 0.093 177.548 177.584 -0.215 0.000 1.172 429 A CA 0.536 52.346 52.037 -0.379 0.000 0.786 429 A CB -0.243 18.158 19.000 -0.998 0.000 0.804 429 A HN 0.411 nan 8.150 nan 0.000 0.479 430 E N -2.992 117.117 120.200 -0.152 0.000 3.763 430 E HA -0.227 4.134 4.350 0.018 0.000 0.319 430 E C 0.559 177.116 176.600 -0.072 0.000 0.804 430 E CA 0.531 56.881 56.400 -0.084 0.000 1.196 430 E CB -1.879 27.794 29.700 -0.046 0.000 1.607 430 E HN 0.457 nan 8.360 nan 0.000 0.431 431 L N 0.269 121.429 121.223 -0.106 0.000 2.042 431 L HA -0.169 4.182 4.340 0.018 0.000 0.210 431 L C 2.260 179.107 176.870 -0.038 0.000 1.076 431 L CA 2.050 56.847 54.840 -0.070 0.000 0.749 431 L CB -0.513 41.491 42.059 -0.092 0.000 0.893 431 L HN 0.337 nan 8.230 nan 0.000 0.432 432 L N -0.521 120.678 121.223 -0.039 0.000 2.017 432 L HA -0.089 4.262 4.340 0.018 0.000 0.208 432 L C 2.354 179.218 176.870 -0.009 0.000 1.073 432 L CA 2.168 56.996 54.840 -0.020 0.000 0.745 432 L CB -1.365 40.681 42.059 -0.020 0.000 0.894 432 L HN 0.264 nan 8.230 nan 0.000 0.432 433 G N -0.846 107.944 108.800 -0.015 0.000 2.422 433 G HA2 -0.203 3.768 3.960 0.018 0.000 0.218 433 G HA3 -0.203 3.768 3.960 0.018 0.000 0.218 433 G C 1.591 176.494 174.900 0.004 0.000 1.146 433 G CA 0.980 46.074 45.100 -0.010 0.000 0.769 433 G HN 0.430 nan 8.290 nan 0.000 0.547 434 L N 0.598 121.826 121.223 0.009 0.000 2.109 434 L HA 0.095 4.446 4.340 0.018 0.000 0.207 434 L C 3.132 180.030 176.870 0.047 0.000 1.086 434 L CA 0.778 55.638 54.840 0.034 0.000 0.760 434 L CB -0.552 41.531 42.059 0.040 0.000 0.910 434 L HN 0.311 nan 8.230 nan 0.000 0.437 435 G N -0.556 108.263 108.800 0.031 0.000 2.421 435 G HA2 -0.331 3.640 3.960 0.018 0.000 0.216 435 G HA3 -0.331 3.640 3.960 0.018 0.000 0.216 435 G C 1.506 176.432 174.900 0.043 0.000 1.171 435 G CA 0.652 45.772 45.100 0.033 0.000 0.775 435 G HN 0.250 nan 8.290 nan 0.000 0.543 436 Q N 0.974 120.798 119.800 0.038 0.000 2.124 436 Q HA -0.044 4.307 4.340 0.018 0.000 0.202 436 Q C 2.700 178.748 176.000 0.080 0.000 0.977 436 Q CA 1.882 57.714 55.803 0.050 0.000 0.850 436 Q CB -0.561 28.198 28.738 0.035 0.000 0.901 436 Q HN 0.369 nan 8.270 nan 0.000 0.429 437 S N 0.073 115.812 115.700 0.066 0.000 2.383 437 S HA -0.148 4.333 4.470 0.018 0.000 0.229 437 S C 1.586 176.273 174.600 0.145 0.000 1.030 437 S CA 1.153 59.405 58.200 0.087 0.000 1.002 437 S CB -0.438 62.793 63.200 0.052 0.000 0.829 437 S HN 0.416 nan 8.310 nan 0.000 0.467 438 L N 1.918 123.213 121.223 0.119 0.000 2.017 438 L HA 0.030 4.381 4.340 0.018 0.000 0.208 438 L C 1.899 178.830 176.870 0.103 0.000 1.073 438 L CA 1.493 56.413 54.840 0.133 0.000 0.745 438 L CB -0.704 41.432 42.059 0.128 0.000 0.894 438 L HN 0.287 nan 8.230 nan 0.000 0.432 439 I N -1.670 118.940 120.570 0.066 0.000 2.151 439 I HA -0.394 3.787 4.170 0.018 0.000 0.243 439 I C 2.390 178.538 176.117 0.051 0.000 1.080 439 I CA 1.861 63.175 61.300 0.023 0.000 1.339 439 I CB -0.487 37.521 38.000 0.013 0.000 1.039 439 I HN 0.329 nan 8.210 nan 0.000 0.409 440 Y N 1.531 121.828 120.300 -0.006 0.000 2.097 440 Y HA -0.331 4.230 4.550 0.019 0.000 0.282 440 Y C 2.876 178.780 175.900 0.005 0.000 1.152 440 Y CA 2.169 60.267 58.100 -0.004 0.000 1.136 440 Y CB -0.239 38.222 38.460 0.002 0.000 0.975 440 Y HN 0.074 nan 8.280 nan 0.000 0.498 441 S N 0.502 116.321 115.700 0.198 0.000 2.370 441 S HA -0.238 4.243 4.470 0.018 0.000 0.226 441 S C 2.002 176.624 174.600 0.038 0.000 1.033 441 S CA 1.817 60.092 58.200 0.124 0.000 1.011 441 S CB -0.591 62.703 63.200 0.156 0.000 0.852 441 S HN 0.479 nan 8.310 nan 0.000 0.457 442 I N 1.117 121.715 120.570 0.047 0.000 2.179 442 I HA -0.187 3.994 4.170 0.018 0.000 0.242 442 I C 2.714 178.799 176.117 -0.054 0.000 1.088 442 I CA 1.396 62.715 61.300 0.030 0.000 1.357 442 I CB -0.353 37.640 38.000 -0.011 0.000 1.051 442 I HN 0.229 nan 8.210 nan 0.000 0.409 443 E N 1.348 121.476 120.200 -0.120 0.000 2.110 443 E HA -0.262 4.099 4.350 0.018 0.000 0.193 443 E C 1.799 178.277 176.600 -0.204 0.000 0.988 443 E CA 1.477 57.773 56.400 -0.173 0.000 0.804 443 E CB -0.256 29.310 29.700 -0.224 0.000 0.745 443 E HN 0.326 nan 8.360 nan 0.000 0.458 444 N N -0.544 118.003 118.700 -0.255 0.000 2.309 444 N HA -0.133 4.618 4.740 0.018 0.000 0.182 444 N C 1.498 176.942 175.510 -0.109 0.000 1.018 444 N CA 1.354 54.280 53.050 -0.206 0.000 0.876 444 N CB -0.209 38.166 38.487 -0.187 0.000 0.972 444 N HN 0.224 nan 8.380 nan 0.000 0.434 445 S N -0.180 115.472 115.700 -0.080 0.000 2.402 445 S HA -0.100 4.381 4.470 0.018 0.000 0.229 445 S C 1.133 175.692 174.600 -0.068 0.000 1.021 445 S CA 1.179 59.342 58.200 -0.060 0.000 0.974 445 S CB -0.279 62.904 63.200 -0.028 0.000 0.800 445 S HN 0.396 nan 8.310 nan 0.000 0.484 446 K N -0.518 119.841 120.400 -0.069 0.000 3.495 446 K HA -0.165 4.166 4.320 0.018 0.000 0.315 446 K C -0.420 176.142 176.600 -0.062 0.000 1.301 446 K CA 1.249 57.496 56.287 -0.066 0.000 0.985 446 K CB -1.825 30.634 32.500 -0.068 0.000 1.244 446 K HN 0.484 nan 8.250 nan 0.000 0.433 447 L N 1.513 122.700 121.223 -0.061 0.000 2.379 447 L HA 0.375 4.726 4.340 0.018 0.000 0.269 447 L C -1.859 174.998 176.870 -0.021 0.000 1.084 447 L CA -2.260 52.538 54.840 -0.070 0.000 0.802 447 L CB 0.312 42.310 42.059 -0.102 0.000 1.175 447 L HN -0.161 nan 8.230 nan 0.000 0.448 448 P HA 0.065 nan 4.420 nan 0.000 0.271 448 P C -0.906 176.545 177.300 0.251 0.000 1.216 448 P CA -0.162 62.986 63.100 0.080 0.000 0.776 448 P CB 1.528 33.245 31.700 0.029 0.000 0.881 449 S N 2.083 117.896 115.700 0.188 0.000 2.549 449 S HA 0.590 5.071 4.470 0.018 0.000 0.280 449 S C -1.343 173.013 174.600 -0.405 0.000 1.109 449 S CA -0.696 57.541 58.200 0.061 0.000 0.905 449 S CB 0.728 64.017 63.200 0.149 0.000 1.081 449 S HN 0.324 nan 8.310 nan 0.000 0.477 450 L N 3.384 124.148 121.223 -0.766 0.000 2.329 450 L HA 0.710 5.061 4.340 0.018 0.000 0.279 450 L C -0.502 176.213 176.870 -0.258 0.000 1.014 450 L CA -0.032 54.283 54.840 -0.876 0.000 0.814 450 L CB 1.584 42.822 42.059 -1.368 0.000 1.257 450 L HN 0.726 nan 8.230 nan 0.000 0.424 451 E N 5.542 125.629 120.200 -0.188 0.000 2.191 451 E HA 0.377 4.738 4.350 0.018 0.000 0.263 451 E C -1.597 175.010 176.600 0.011 0.000 0.881 451 E CA -0.454 55.941 56.400 -0.009 0.000 0.757 451 E CB 1.271 30.943 29.700 -0.045 0.000 1.147 451 E HN 0.663 nan 8.360 nan 0.000 0.414 452 I N 3.328 123.928 120.570 0.050 0.000 2.382 452 I HA 0.179 4.360 4.170 0.018 0.000 0.286 452 I C -0.017 176.125 176.117 0.042 0.000 1.002 452 I CA -0.603 60.716 61.300 0.031 0.000 1.135 452 I CB 1.915 39.918 38.000 0.005 0.000 1.288 452 I HN 0.250 nan 8.210 nan 0.000 0.448 453 T N 6.725 121.302 114.554 0.038 0.000 2.739 453 T HA 0.247 4.608 4.350 0.018 0.000 0.298 453 T C 1.580 176.259 174.700 -0.034 0.000 0.929 453 T CA -0.365 61.727 62.100 -0.012 0.000 1.014 453 T CB 0.745 69.585 68.868 -0.047 0.000 0.914 453 T HN 0.318 nan 8.240 nan 0.000 0.509 454 I N 2.375 122.926 120.570 -0.032 0.000 2.163 454 I HA -0.026 4.155 4.170 0.018 0.000 0.240 454 I C 2.046 178.119 176.117 -0.073 0.000 1.081 454 I CA 1.585 62.855 61.300 -0.049 0.000 1.353 454 I CB -0.437 37.563 38.000 0.000 0.000 1.054 454 I HN 0.585 nan 8.210 nan 0.000 0.407 455 R N -0.327 120.139 120.500 -0.057 0.000 4.494 455 R HA 0.250 4.601 4.340 0.018 0.000 0.124 455 R C 0.184 176.393 176.300 -0.151 0.000 1.588 455 R CA -0.478 55.581 56.100 -0.069 0.000 1.083 455 R CB 0.358 30.652 30.300 -0.009 0.000 1.313 455 R HN 0.051 nan 8.270 nan 0.000 0.426 456 K N 1.856 122.165 120.400 -0.150 0.000 2.276 456 K HA 0.404 4.735 4.320 0.018 0.000 0.285 456 K C -0.966 175.372 176.600 -0.436 0.000 1.062 456 K CA -0.144 55.968 56.287 -0.291 0.000 0.918 456 K CB 1.733 34.137 32.500 -0.160 0.000 1.055 456 K HN 0.263 nan 8.250 nan 0.000 0.477 457 A N 2.637 124.989 122.820 -0.780 0.000 2.394 457 A HA 0.400 4.731 4.320 0.018 0.000 0.333 457 A C -0.324 176.771 177.584 -0.816 0.000 1.397 457 A CA -0.491 50.989 52.037 -0.929 0.000 0.884 457 A CB 0.225 18.113 19.000 -1.852 0.000 1.147 457 A HN 0.693 nan 8.150 nan 0.000 0.505 458 S N 1.450 116.865 115.700 -0.475 0.000 2.607 458 S HA 0.924 5.405 4.470 0.018 0.000 0.273 458 S C 0.107 174.588 174.600 -0.198 0.000 1.148 458 S CA 0.113 58.114 58.200 -0.332 0.000 0.833 458 S CB 1.008 64.054 63.200 -0.257 0.000 1.130 458 S HN 2.613 nan 8.310 nan 0.000 0.470 459 A N 0.767 123.498 122.820 -0.149 0.000 6.641 459 A HA 0.198 4.529 4.320 0.018 0.000 0.244 459 A C 1.363 178.718 177.584 -0.382 0.000 2.164 459 A CA 0.576 52.508 52.037 -0.175 0.000 0.704 459 A CB -1.897 17.038 19.000 -0.108 0.000 0.982 459 A HN 2.536 nan 8.150 nan 0.000 0.376 460 A N -1.509 121.104 122.820 -0.346 0.000 2.125 460 A HA 0.300 4.631 4.320 0.018 0.000 0.219 460 A C 2.542 179.937 177.584 -0.314 0.000 1.156 460 A CA 2.314 54.083 52.037 -0.448 0.000 0.671 460 A CB -1.164 17.774 19.000 -0.104 0.000 0.794 460 A HN 2.530 nan 8.150 nan 0.000 0.459 461 A N -0.517 122.175 122.820 -0.213 0.000 1.940 461 A HA -0.208 4.123 4.320 0.018 0.000 0.219 461 A C 1.959 179.460 177.584 -0.138 0.000 1.176 461 A CA 2.079 54.035 52.037 -0.135 0.000 0.631 461 A CB -0.848 18.090 19.000 -0.103 0.000 0.814 461 A HN 0.759 nan 8.150 nan 0.000 0.446 462 H N -1.230 117.660 119.070 -0.299 0.000 2.390 462 H HA -0.210 4.357 4.556 0.018 0.000 0.298 462 H C 1.633 176.887 175.328 -0.124 0.000 1.106 462 H CA 2.359 58.255 56.048 -0.253 0.000 1.297 462 H CB -0.340 29.242 29.762 -0.300 0.000 1.375 462 H HN 0.550 nan 8.280 nan 0.000 0.509 463 Y N -0.300 119.832 120.300 -0.280 0.000 2.184 463 Y HA -0.105 4.456 4.550 0.018 0.000 0.290 463 Y C 3.026 178.721 175.900 -0.341 0.000 1.129 463 Y CA 1.263 59.160 58.100 -0.338 0.000 1.144 463 Y CB -1.264 37.089 38.460 -0.179 0.000 0.995 463 Y HN 0.304 nan 8.280 nan 0.000 0.513 464 V N -1.222 118.637 119.914 -0.092 0.000 2.871 464 V HA -0.049 4.082 4.120 0.018 0.000 0.256 464 V C 1.189 177.080 176.094 -0.339 0.000 1.082 464 V CA 0.947 63.158 62.300 -0.147 0.000 1.105 464 V CB -0.921 30.876 31.823 -0.044 0.000 0.713 464 V HN 0.284 nan 8.190 nan 0.000 0.473 465 L N 2.697 123.700 121.223 -0.367 0.000 2.672 465 L HA 0.463 4.814 4.340 0.018 0.000 0.238 465 L C 1.526 177.623 176.870 -1.289 0.000 1.392 465 L CA 0.410 54.949 54.840 -0.501 0.000 1.238 465 L CB -0.922 41.111 42.059 -0.044 0.000 1.548 465 L HN 0.606 nan 8.230 nan 0.000 0.423 466 G N 0.523 108.130 108.800 -1.988 0.000 2.305 466 G HA2 -0.249 3.722 3.960 0.018 0.000 0.287 466 G HA3 -0.249 3.722 3.960 0.018 0.000 0.287 466 G C 0.689 175.020 174.900 -0.947 0.000 1.036 466 G CA 0.071 43.977 45.100 -1.989 0.000 0.887 466 G HN 0.658 nan 8.290 nan 0.000 0.505 467 G N -0.112 108.291 108.800 -0.662 0.000 2.690 467 G HA2 0.450 4.421 3.960 0.018 0.000 0.239 467 G HA3 0.450 4.421 3.960 0.018 0.000 0.239 467 G C -0.259 174.432 174.900 -0.349 0.000 1.233 467 G CA -0.131 44.656 45.100 -0.522 0.000 0.847 467 G HN 0.211 nan 8.290 nan 0.000 0.588 468 P HA -0.033 nan 4.420 nan 0.000 0.239 468 P C 0.880 178.098 177.300 -0.138 0.000 1.184 468 P CA 0.662 63.685 63.100 -0.128 0.000 0.760 468 P CB 0.358 32.047 31.700 -0.019 0.000 0.884 469 Q N 0.039 119.727 119.800 -0.187 0.000 2.436 469 Q HA 0.098 4.449 4.340 0.018 0.000 0.209 469 Q C 1.563 177.446 176.000 -0.195 0.000 0.965 469 Q CA 0.730 56.407 55.803 -0.211 0.000 0.910 469 Q CB -0.859 27.678 28.738 -0.334 0.000 0.980 469 Q HN 0.202 nan 8.270 nan 0.000 0.491 470 G N 0.637 109.322 108.800 -0.192 0.000 2.915 470 G HA2 0.037 4.008 3.960 0.018 0.000 0.298 470 G HA3 0.037 4.008 3.960 0.018 0.000 0.298 470 G C 0.100 174.920 174.900 -0.132 0.000 0.837 470 G CA -0.515 44.486 45.100 -0.165 0.000 1.752 470 G HN 0.102 nan 8.290 nan 0.000 0.526 471 N N 1.498 120.127 118.700 -0.119 0.000 2.443 471 N HA -0.091 4.660 4.740 0.018 0.000 0.184 471 N C 1.530 176.990 175.510 -0.083 0.000 1.037 471 N CA 0.465 53.457 53.050 -0.098 0.000 0.896 471 N CB 0.217 38.647 38.487 -0.095 0.000 0.959 471 N HN 0.347 nan 8.380 nan 0.000 0.442 472 N N -0.725 117.924 118.700 -0.084 0.000 2.373 472 N HA 0.024 4.775 4.740 0.018 0.000 0.181 472 N C 1.274 176.747 175.510 -0.060 0.000 1.082 472 N CA 0.793 53.801 53.050 -0.070 0.000 0.885 472 N CB 0.389 38.831 38.487 -0.074 0.000 0.977 472 N HN 0.431 nan 8.380 nan 0.000 0.462 473 T N -3.568 110.946 114.554 -0.068 0.000 3.075 473 T HA 0.079 4.440 4.350 0.018 0.000 0.251 473 T C 0.627 175.297 174.700 -0.050 0.000 0.979 473 T CA -0.315 61.757 62.100 -0.047 0.000 1.033 473 T CB 0.192 69.035 68.868 -0.042 0.000 1.104 473 T HN -0.051 nan 8.240 nan 0.000 0.473 474 N N 2.700 121.345 118.700 -0.092 0.000 2.420 474 N HA 0.117 4.868 4.740 0.018 0.000 0.262 474 N C 1.554 176.998 175.510 -0.109 0.000 1.144 474 N CA 0.161 53.136 53.050 -0.126 0.000 0.952 474 N CB 1.866 40.260 38.487 -0.155 0.000 1.081 474 N HN 0.291 nan 8.380 nan 0.000 0.480 475 V N 2.864 122.679 119.914 -0.164 0.000 2.379 475 V HA 0.141 4.272 4.120 0.018 0.000 0.245 475 V C 0.438 176.544 176.094 0.021 0.000 1.044 475 V CA 1.131 63.371 62.300 -0.100 0.000 1.036 475 V CB -1.089 30.656 31.823 -0.130 0.000 0.664 475 V HN 0.594 nan 8.190 nan 0.000 0.453 476 F N -1.462 118.482 119.950 -0.010 0.000 2.978 476 F HA 0.771 5.308 4.527 0.017 0.000 0.324 476 F C -0.859 174.916 175.800 -0.043 0.000 1.157 476 F CA -0.677 57.307 58.000 -0.028 0.000 0.879 476 F CB 0.705 39.711 39.000 0.011 0.000 1.364 476 F HN 0.077 nan 8.300 nan 0.000 0.465 477 S N 0.756 116.614 115.700 0.264 0.000 2.541 477 S HA 0.903 5.384 4.470 0.018 0.000 0.280 477 S C -1.071 173.635 174.600 0.177 0.000 1.112 477 S CA -0.581 57.708 58.200 0.149 0.000 0.925 477 S CB 1.828 65.096 63.200 0.113 0.000 1.067 477 S HN 1.234 nan 8.310 nan 0.000 0.479 478 I N -0.995 119.641 120.570 0.110 0.000 2.892 478 I HA 1.009 5.190 4.170 0.018 0.000 0.306 478 I C 0.008 176.125 176.117 -0.001 0.000 1.078 478 I CA -1.157 60.145 61.300 0.004 0.000 1.032 478 I CB 1.997 39.921 38.000 -0.127 0.000 1.229 478 I HN 0.864 nan 8.210 nan 0.000 0.435 479 G N 1.051 109.828 108.800 -0.039 0.000 2.612 479 G HA2 0.614 4.585 3.960 0.018 0.000 0.298 479 G HA3 0.614 4.585 3.960 0.018 0.000 0.298 479 G C -0.641 174.218 174.900 -0.068 0.000 1.336 479 G CA -0.469 44.627 45.100 -0.006 0.000 0.953 479 G HN 0.894 nan 8.290 nan 0.000 0.482 480 T N -1.758 112.756 114.554 -0.067 0.000 2.788 480 T HA 0.466 4.827 4.350 0.018 0.000 0.280 480 T C 1.745 176.415 174.700 -0.050 0.000 0.984 480 T CA 0.467 62.515 62.100 -0.087 0.000 0.972 480 T CB 1.368 70.167 68.868 -0.115 0.000 1.039 480 T HN 0.915 nan 8.240 nan 0.000 0.530 481 G N -0.556 108.220 108.800 -0.041 0.000 2.509 481 G HA2 0.169 4.140 3.960 0.018 0.000 0.218 481 G HA3 0.169 4.140 3.960 0.018 0.000 0.218 481 G C 1.326 176.226 174.900 0.000 0.000 1.124 481 G CA 0.336 45.432 45.100 -0.006 0.000 0.776 481 G HN 1.096 nan 8.290 nan 0.000 0.547 482 A N -0.302 122.502 122.820 -0.026 0.000 2.278 482 A HA 0.358 4.689 4.320 0.018 0.000 0.212 482 A C 1.381 178.953 177.584 -0.020 0.000 1.213 482 A CA 0.443 52.463 52.037 -0.028 0.000 0.840 482 A CB -0.941 18.013 19.000 -0.076 0.000 0.866 482 A HN 0.638 nan 8.150 nan 0.000 0.489 483 C N 0.387 119.683 119.300 -0.006 0.000 2.443 483 C HA 0.786 5.257 4.460 0.018 0.000 0.369 483 C C -0.316 174.695 174.990 0.035 0.000 1.241 483 C CA -0.599 58.415 59.018 -0.007 0.000 2.413 483 C CB 0.629 28.390 27.740 0.035 0.000 2.451 483 C HN 0.659 nan 8.230 nan 0.000 0.595 484 E N 0.969 121.146 120.200 -0.038 0.000 2.378 484 E HA 0.460 4.821 4.350 0.018 0.000 0.283 484 E C -2.292 174.140 176.600 -0.280 0.000 0.979 484 E CA -0.603 55.806 56.400 0.015 0.000 0.795 484 E CB 0.936 30.707 29.700 0.119 0.000 1.221 484 E HN 0.690 nan 8.360 nan 0.000 0.428 485 Y N 1.224 121.356 120.300 -0.280 0.000 2.350 485 Y HA 0.532 5.093 4.550 0.018 0.000 0.338 485 Y C -0.883 174.845 175.900 -0.287 0.000 0.961 485 Y CA -0.495 57.364 58.100 -0.403 0.000 1.100 485 Y CB 1.510 39.824 38.460 -0.243 0.000 1.179 485 Y HN 0.561 nan 8.280 nan 0.000 0.454 486 Y N -1.015 119.275 120.300 -0.015 0.000 2.641 486 Y HA 0.413 4.974 4.550 0.019 0.000 0.333 486 Y C 0.046 175.922 175.900 -0.040 0.000 1.174 486 Y CA -1.388 56.684 58.100 -0.047 0.000 1.057 486 Y CB 0.317 38.771 38.460 -0.011 0.000 1.322 486 Y HN 0.275 nan 8.280 nan 0.000 0.457 487 V N 2.125 122.147 119.914 0.181 0.000 2.282 487 V HA -0.154 3.977 4.120 0.018 0.000 0.249 487 V C 0.429 176.657 176.094 0.222 0.000 1.057 487 V CA 2.753 65.141 62.300 0.147 0.000 1.032 487 V CB -0.339 31.565 31.823 0.136 0.000 0.645 487 V HN 0.818 nan 8.190 nan 0.000 0.447 488 M N -2.969 116.862 119.600 0.386 0.000 2.833 488 M HA 0.556 5.047 4.480 0.018 0.000 0.270 488 M C -3.192 173.195 176.300 0.144 0.000 1.209 488 M CA -1.772 53.710 55.300 0.303 0.000 0.826 488 M CB 1.419 34.104 32.600 0.142 0.000 1.657 488 M HN -0.296 nan 8.290 nan 0.000 0.492 489 P HA 0.148 nan 4.420 nan 0.000 0.269 489 P C 0.804 177.944 177.300 -0.266 0.000 1.209 489 P CA 0.385 63.245 63.100 -0.401 0.000 0.776 489 P CB 0.552 32.110 31.700 -0.237 0.000 0.876 490 G N 2.073 110.685 108.800 -0.313 0.000 2.503 490 G HA2 -0.317 3.654 3.960 0.018 0.000 0.221 490 G HA3 -0.317 3.654 3.960 0.018 0.000 0.221 490 G C 1.390 176.047 174.900 -0.405 0.000 1.131 490 G CA 0.765 45.534 45.100 -0.552 0.000 0.756 490 G HN 0.582 nan 8.290 nan 0.000 0.572 491 E N -0.336 119.722 120.200 -0.236 0.000 2.072 491 E HA -0.098 4.263 4.350 0.018 0.000 0.191 491 E C 2.691 179.211 176.600 -0.134 0.000 0.985 491 E CA 1.467 57.774 56.400 -0.156 0.000 0.801 491 E CB -0.060 29.577 29.700 -0.105 0.000 0.750 491 E HN 0.399 nan 8.360 nan 0.000 0.452 492 T N 0.516 114.995 114.554 -0.125 0.000 2.746 492 T HA -0.153 4.208 4.350 0.018 0.000 0.267 492 T C 1.887 176.525 174.700 -0.103 0.000 1.039 492 T CA 1.229 63.278 62.100 -0.085 0.000 1.142 492 T CB -0.316 68.522 68.868 -0.051 0.000 0.866 492 T HN 0.298 nan 8.240 nan 0.000 0.444 493 A N 1.457 124.171 122.820 -0.176 0.000 1.930 493 A HA 0.213 4.544 4.320 0.018 0.000 0.217 493 A C 2.662 180.128 177.584 -0.196 0.000 1.175 493 A CA 1.714 53.630 52.037 -0.201 0.000 0.627 493 A CB -1.088 17.678 19.000 -0.390 0.000 0.815 493 A HN 0.508 nan 8.150 nan 0.000 0.443 494 A N 0.524 123.225 122.820 -0.199 0.000 1.877 494 A HA -0.216 4.115 4.320 0.018 0.000 0.216 494 A C 1.940 179.540 177.584 0.025 0.000 1.186 494 A CA 1.908 53.920 52.037 -0.041 0.000 0.620 494 A CB -0.671 18.299 19.000 -0.050 0.000 0.822 494 A HN 0.541 nan 8.150 nan 0.000 0.443 495 N N 0.612 119.299 118.700 -0.022 0.000 2.043 495 N HA -0.132 4.619 4.740 0.018 0.000 0.193 495 N C 1.900 177.397 175.510 -0.023 0.000 1.037 495 N CA 1.834 54.880 53.050 -0.007 0.000 0.851 495 N CB -0.786 37.690 38.487 -0.019 0.000 1.027 495 N HN 0.459 nan 8.380 nan 0.000 0.422 496 A N 0.603 123.392 122.820 -0.051 0.000 1.940 496 A HA -0.152 4.179 4.320 0.018 0.000 0.219 496 A C 2.255 179.777 177.584 -0.104 0.000 1.176 496 A CA 1.815 53.816 52.037 -0.059 0.000 0.631 496 A CB -0.464 18.506 19.000 -0.050 0.000 0.814 496 A HN 0.289 nan 8.150 nan 0.000 0.446 497 M N -2.294 117.198 119.600 -0.179 0.000 2.248 497 M HA 0.081 4.572 4.480 0.018 0.000 0.265 497 M C 1.230 177.255 176.300 -0.458 0.000 1.079 497 M CA 1.632 56.694 55.300 -0.397 0.000 1.150 497 M CB -0.220 31.996 32.600 -0.640 0.000 1.366 497 M HN 0.387 nan 8.290 nan 0.000 0.433 498 Y N -0.914 119.369 120.300 -0.029 0.000 2.453 498 Y HA 0.238 4.799 4.550 0.018 0.000 0.247 498 Y C 2.345 178.232 175.900 -0.023 0.000 1.124 498 Y CA 0.220 58.305 58.100 -0.025 0.000 1.243 498 Y CB -0.135 38.306 38.460 -0.032 0.000 1.213 498 Y HN 0.384 nan 8.280 nan 0.000 0.523 499 S N 0.864 116.616 115.700 0.087 0.000 2.359 499 S HA -0.256 4.225 4.470 0.018 0.000 0.224 499 S C 1.907 176.532 174.600 0.041 0.000 1.035 499 S CA 1.365 59.596 58.200 0.051 0.000 1.018 499 S CB -0.318 62.894 63.200 0.020 0.000 0.876 499 S HN 0.414 nan 8.310 nan 0.000 0.448 500 R N 1.475 121.992 120.500 0.028 0.000 2.115 500 R HA 0.060 4.411 4.340 0.018 0.000 0.230 500 R C 2.833 179.154 176.300 0.035 0.000 1.111 500 R CA 1.518 57.630 56.100 0.022 0.000 0.976 500 R CB -0.557 29.747 30.300 0.007 0.000 0.870 500 R HN 0.666 nan 8.270 nan 0.000 0.445 501 K N 0.896 121.332 120.400 0.061 0.000 2.288 501 K HA -0.004 4.327 4.320 0.018 0.000 0.201 501 K C 1.817 178.454 176.600 0.062 0.000 1.048 501 K CA 0.926 57.259 56.287 0.077 0.000 0.956 501 K CB -0.623 31.962 32.500 0.141 0.000 0.746 501 K HN 0.155 nan 8.250 nan 0.000 0.461 502 L N 0.603 121.862 121.223 0.059 0.000 2.141 502 L HA -0.113 4.238 4.340 0.018 0.000 0.209 502 L C 2.604 179.486 176.870 0.020 0.000 1.094 502 L CA 1.381 56.240 54.840 0.032 0.000 0.763 502 L CB -0.121 41.955 42.059 0.028 0.000 0.908 502 L HN 0.397 nan 8.230 nan 0.000 0.437 503 V N -3.791 116.136 119.914 0.021 0.000 3.235 503 V HA 0.037 4.168 4.120 0.018 0.000 0.259 503 V C 2.600 178.702 176.094 0.013 0.000 1.133 503 V CA 1.199 63.507 62.300 0.013 0.000 1.128 503 V CB -0.624 31.205 31.823 0.011 0.000 0.757 503 V HN 0.306 nan 8.190 nan 0.000 0.469 504 K N 1.492 121.902 120.400 0.017 0.000 2.001 504 K HA 0.448 4.779 4.320 0.018 0.000 0.208 504 K C 1.464 178.071 176.600 0.012 0.000 1.048 504 K CA 1.493 57.789 56.287 0.016 0.000 0.932 504 K CB -0.913 31.600 32.500 0.021 0.000 0.715 504 K HN 1.086 nan 8.250 nan 0.000 0.437 514 P HA 0.067 nan 4.420 nan 0.000 0.222 514 P C 1.148 178.363 177.300 -0.141 0.000 1.147 514 P CA 1.115 64.165 63.100 -0.083 0.000 0.790 514 P CB -0.015 31.649 31.700 -0.059 0.000 0.780 515 I N 0.207 120.686 120.570 -0.152 0.000 2.584 515 I HA -0.116 4.065 4.170 0.018 0.000 0.255 515 I C 2.473 178.407 176.117 -0.305 0.000 1.145 515 I CA 0.734 61.881 61.300 -0.255 0.000 1.462 515 I CB -0.420 37.492 38.000 -0.147 0.000 1.102 515 I HN -0.147 nan 8.210 nan 0.000 0.433 516 I N -1.497 118.966 120.570 -0.179 0.000 2.617 516 I HA 0.049 4.230 4.170 0.018 0.000 0.256 516 I C 2.418 178.444 176.117 -0.152 0.000 1.167 516 I CA 1.144 62.354 61.300 -0.150 0.000 1.469 516 I CB -1.326 36.621 38.000 -0.088 0.000 1.098 516 I HN 0.106 nan 8.210 nan 0.000 0.436 517 G N 2.111 110.824 108.800 -0.146 0.000 2.480 517 G HA2 -0.253 3.718 3.960 0.018 0.000 0.216 517 G HA3 -0.253 3.718 3.960 0.018 0.000 0.216 517 G C 1.715 176.520 174.900 -0.159 0.000 1.200 517 G CA 0.873 45.899 45.100 -0.123 0.000 0.782 517 G HN 0.351 nan 8.290 nan 0.000 0.554 518 K N -0.468 119.780 120.400 -0.254 0.000 2.113 518 K HA -0.062 4.269 4.320 0.018 0.000 0.208 518 K C 2.671 179.099 176.600 -0.286 0.000 1.047 518 K CA 1.482 57.574 56.287 -0.326 0.000 0.928 518 K CB -0.216 31.913 32.500 -0.617 0.000 0.716 518 K HN 0.318 nan 8.250 nan 0.000 0.446 519 M N 0.083 119.488 119.600 -0.327 0.000 2.132 519 M HA -0.173 4.318 4.480 0.018 0.000 0.263 519 M C 1.508 177.762 176.300 -0.077 0.000 1.065 519 M CA 1.728 56.953 55.300 -0.125 0.000 1.122 519 M CB -0.280 32.258 32.600 -0.102 0.000 1.365 519 M HN 0.212 nan 8.290 nan 0.000 0.411 520 N N 0.061 118.709 118.700 -0.086 0.000 2.270 520 N HA -0.139 4.612 4.740 0.018 0.000 0.181 520 N C 1.183 176.667 175.510 -0.044 0.000 1.016 520 N CA 0.881 53.895 53.050 -0.062 0.000 0.870 520 N CB -0.040 38.413 38.487 -0.056 0.000 0.979 520 N HN 0.255 nan 8.380 nan 0.000 0.431 521 D N 0.967 121.342 120.400 -0.042 0.000 2.123 521 D HA -0.203 4.448 4.640 0.018 0.000 0.196 521 D C 1.837 178.150 176.300 0.022 0.000 0.992 521 D CA 1.016 55.010 54.000 -0.010 0.000 0.833 521 D CB -0.108 40.687 40.800 -0.008 0.000 0.954 521 D HN 0.324 nan 8.370 nan 0.000 0.455 522 M N 0.183 119.797 119.600 0.022 0.000 2.099 522 M HA -0.111 4.380 4.480 0.018 0.000 0.262 522 M C 2.159 178.423 176.300 -0.061 0.000 1.067 522 M CA 1.219 56.534 55.300 0.025 0.000 1.124 522 M CB 0.012 32.615 32.600 0.005 0.000 1.353 522 M HN -0.107 nan 8.290 nan 0.000 0.410 523 I N 0.217 120.721 120.570 -0.111 0.000 2.208 523 I HA -0.316 3.865 4.170 0.018 0.000 0.245 523 I C 2.533 178.633 176.117 -0.027 0.000 1.097 523 I CA 1.322 62.551 61.300 -0.118 0.000 1.363 523 I CB -0.568 37.370 38.000 -0.104 0.000 1.051 523 I HN 0.433 nan 8.210 nan 0.000 0.413 524 Q N 0.869 120.665 119.800 -0.008 0.000 2.046 524 Q HA -0.185 4.166 4.340 0.018 0.000 0.200 524 Q C 2.221 178.239 176.000 0.030 0.000 0.975 524 Q CA 1.825 57.631 55.803 0.005 0.000 0.836 524 Q CB -0.300 28.436 28.738 -0.004 0.000 0.896 524 Q HN 0.409 nan 8.270 nan 0.000 0.428 525 M N -1.190 118.450 119.600 0.067 0.000 2.213 525 M HA -0.180 4.311 4.480 0.018 0.000 0.263 525 M C 1.192 177.552 176.300 0.101 0.000 1.062 525 M CA 1.322 56.665 55.300 0.072 0.000 1.105 525 M CB -0.071 32.596 32.600 0.112 0.000 1.385 525 M HN 0.274 nan 8.290 nan 0.000 0.417 526 Y N 0.052 120.313 120.300 -0.066 0.000 2.242 526 Y HA -0.157 4.404 4.550 0.018 0.000 0.291 526 Y C 2.569 178.428 175.900 -0.070 0.000 1.137 526 Y CA 1.694 59.754 58.100 -0.067 0.000 1.181 526 Y CB -1.120 37.281 38.460 -0.098 0.000 0.989 526 Y HN 0.246 nan 8.280 nan 0.000 0.527 527 T N -0.307 114.295 114.554 0.080 0.000 2.674 527 T HA -0.169 4.192 4.350 0.018 0.000 0.265 527 T C 1.401 176.095 174.700 -0.011 0.000 1.039 527 T CA 1.686 63.802 62.100 0.027 0.000 1.150 527 T CB -0.382 68.491 68.868 0.008 0.000 0.864 527 T HN 0.243 nan 8.240 nan 0.000 0.427 528 D N 1.286 121.652 120.400 -0.057 0.000 2.104 528 D HA -0.047 4.604 4.640 0.018 0.000 0.194 528 D C 1.753 177.867 176.300 -0.311 0.000 0.994 528 D CA 1.125 55.045 54.000 -0.133 0.000 0.830 528 D CB -0.144 40.574 40.800 -0.136 0.000 0.959 528 D HN 0.360 nan 8.370 nan 0.000 0.452 529 K N 0.122 120.270 120.400 -0.421 0.000 2.469 529 K HA 0.109 4.440 4.320 0.018 0.000 0.201 529 K C 0.940 177.378 176.600 -0.271 0.000 1.028 529 K CA 0.087 55.881 56.287 -0.822 0.000 1.170 529 K CB 0.405 32.507 32.500 -0.663 0.000 0.874 529 K HN 0.046 nan 8.250 nan 0.000 0.507 530 S N -0.490 115.179 115.700 -0.053 0.000 2.780 530 S HA 0.214 4.695 4.470 0.018 0.000 0.248 530 S C 0.258 174.954 174.600 0.159 0.000 1.036 530 S CA -0.741 57.546 58.200 0.144 0.000 1.061 530 S CB 0.391 63.783 63.200 0.320 0.000 1.037 530 S HN -0.009 nan 8.310 nan 0.000 0.584 531 R N 2.398 122.963 120.500 0.109 0.000 2.438 531 R HA 0.340 4.691 4.340 0.018 0.000 0.287 531 R C -1.933 174.445 176.300 0.129 0.000 1.077 531 R CA -2.328 53.838 56.100 0.110 0.000 1.034 531 R CB -0.400 29.948 30.300 0.081 0.000 0.993 531 R HN 0.093 nan 8.270 nan 0.000 0.459 532 P HA -0.266 nan 4.420 nan 0.000 0.219 532 P C 1.124 178.453 177.300 0.049 0.000 1.158 532 P CA 1.722 64.865 63.100 0.071 0.000 0.895 532 P CB 0.237 31.964 31.700 0.044 0.000 0.792 533 K N -1.752 118.683 120.400 0.059 0.000 2.026 533 K HA -0.212 4.119 4.320 0.018 0.000 0.208 533 K C 2.304 178.935 176.600 0.051 0.000 1.048 533 K CA 1.290 57.601 56.287 0.041 0.000 0.929 533 K CB -0.792 31.735 32.500 0.045 0.000 0.713 533 K HN 0.016 nan 8.250 nan 0.000 0.439 534 Y N 1.114 121.404 120.300 -0.018 0.000 2.128 534 Y HA -0.365 4.196 4.550 0.018 0.000 0.284 534 Y C 2.291 178.160 175.900 -0.051 0.000 1.154 534 Y CA 1.877 59.961 58.100 -0.026 0.000 1.149 534 Y CB -0.480 37.973 38.460 -0.013 0.000 0.976 534 Y HN 0.199 nan 8.280 nan 0.000 0.505 535 C N -0.925 118.434 119.300 0.098 0.000 2.398 535 C HA -0.244 4.227 4.460 0.018 0.000 0.276 535 C C 2.853 177.731 174.990 -0.186 0.000 1.222 535 C CA 1.968 60.931 59.018 -0.092 0.000 1.746 535 C CB -1.512 26.124 27.740 -0.173 0.000 2.039 535 C HN 0.680 nan 8.230 nan 0.000 0.470 536 T N -0.402 114.080 114.554 -0.121 0.000 2.904 536 T HA -0.098 4.263 4.350 0.018 0.000 0.267 536 T C 1.646 176.336 174.700 -0.017 0.000 1.059 536 T CA 1.268 63.322 62.100 -0.075 0.000 1.137 536 T CB -0.246 68.588 68.868 -0.057 0.000 0.879 536 T HN 0.618 nan 8.240 nan 0.000 0.467 537 E N 0.255 120.395 120.200 -0.099 0.000 2.085 537 E HA -0.126 4.235 4.350 0.018 0.000 0.194 537 E C 2.082 178.536 176.600 -0.243 0.000 0.994 537 E CA 0.933 57.233 56.400 -0.168 0.000 0.801 537 E CB 0.094 29.643 29.700 -0.251 0.000 0.743 537 E HN 0.214 nan 8.360 nan 0.000 0.453 538 K N -0.919 119.309 120.400 -0.287 0.000 2.418 538 K HA 0.044 4.375 4.320 0.018 0.000 0.195 538 K C 1.229 177.885 176.600 0.093 0.000 1.035 538 K CA 0.812 56.965 56.287 -0.223 0.000 1.003 538 K CB 0.674 32.992 32.500 -0.303 0.000 0.793 538 K HN 0.300 nan 8.250 nan 0.000 0.494 539 G N 1.540 110.449 108.800 0.181 0.000 2.143 539 G HA2 -0.330 3.641 3.960 0.018 0.000 0.249 539 G HA3 -0.330 3.641 3.960 0.018 0.000 0.249 539 G C 0.926 175.800 174.900 -0.043 0.000 0.981 539 G CA 0.664 45.876 45.100 0.187 0.000 0.665 539 G HN 0.271 nan 8.290 nan 0.000 0.528 540 M N -1.018 118.493 119.600 -0.147 0.000 2.149 540 M HA 0.078 4.569 4.480 0.018 0.000 0.261 540 M C 1.310 177.368 176.300 -0.403 0.000 1.064 540 M CA 1.762 56.886 55.300 -0.293 0.000 1.102 540 M CB -0.045 32.242 32.600 -0.522 0.000 1.369 540 M HN 0.339 nan 8.290 nan 0.000 0.408 541 V N 0.189 119.862 119.914 -0.403 0.000 2.735 541 V HA 0.158 4.289 4.120 0.018 0.000 0.310 541 V C -0.180 175.844 176.094 -0.118 0.000 1.061 541 V CA -0.584 61.583 62.300 -0.223 0.000 0.913 541 V CB 1.972 33.651 31.823 -0.240 0.000 1.005 541 V HN 0.130 nan 8.190 nan 0.000 0.428 542 D N 3.135 123.502 120.400 -0.055 0.000 2.183 542 D HA 0.050 4.701 4.640 0.018 0.000 0.203 542 D C 0.276 176.526 176.300 -0.084 0.000 0.969 542 D CA 1.142 55.094 54.000 -0.080 0.000 0.842 542 D CB 0.683 41.454 40.800 -0.049 0.000 0.957 542 D HN 0.631 nan 8.370 nan 0.000 0.484 543 E N -0.155 119.995 120.200 -0.084 0.000 2.321 543 E HA 0.218 4.579 4.350 0.018 0.000 0.281 543 E C -1.456 175.060 176.600 -0.140 0.000 0.910 543 E CA -0.518 55.811 56.400 -0.118 0.000 0.770 543 E CB 1.555 31.162 29.700 -0.154 0.000 1.225 543 E HN -0.255 nan 8.360 nan 0.000 0.417 544 I N 4.719 125.212 120.570 -0.128 0.000 2.396 544 I HA 0.271 4.452 4.170 0.018 0.000 0.289 544 I C 0.217 176.217 176.117 -0.195 0.000 1.056 544 I CA -0.561 60.659 61.300 -0.134 0.000 1.365 544 I CB 0.333 38.276 38.000 -0.095 0.000 1.407 544 I HN 0.430 nan 8.210 nan 0.000 0.509 545 V N 3.552 123.330 119.914 -0.227 0.000 2.769 545 V HA 0.606 4.737 4.120 0.018 0.000 0.312 545 V C -0.182 175.829 176.094 -0.138 0.000 1.061 545 V CA -0.964 61.184 62.300 -0.254 0.000 0.931 545 V CB 2.117 33.621 31.823 -0.532 0.000 1.010 545 V HN 0.546 nan 8.190 nan 0.000 0.433 546 D N 3.911 124.289 120.400 -0.036 0.000 2.423 546 D HA 0.166 4.817 4.640 0.018 0.000 0.238 546 D C 1.311 177.573 176.300 -0.062 0.000 1.142 546 D CA -0.189 53.838 54.000 0.044 0.000 0.884 546 D CB 0.820 41.736 40.800 0.193 0.000 1.199 546 D HN 0.536 nan 8.370 nan 0.000 0.438 547 M N 0.831 120.321 119.600 -0.183 0.000 2.195 547 M HA -0.148 4.343 4.480 0.018 0.000 0.260 547 M C 1.764 177.932 176.300 -0.219 0.000 1.066 547 M CA 1.476 56.557 55.300 -0.365 0.000 1.089 547 M CB -1.379 30.670 32.600 -0.919 0.000 1.377 547 M HN 0.464 nan 8.290 nan 0.000 0.411 548 T N -3.240 111.265 114.554 -0.082 0.000 3.129 548 T HA 0.085 4.446 4.350 0.018 0.000 0.251 548 T C 1.262 175.987 174.700 0.042 0.000 1.117 548 T CA 0.388 62.493 62.100 0.009 0.000 1.034 548 T CB 0.126 69.057 68.868 0.104 0.000 0.968 548 T HN 0.166 nan 8.240 nan 0.000 0.526 549 E N 0.599 120.820 120.200 0.035 0.000 2.489 549 E HA 0.238 4.599 4.350 0.018 0.000 0.204 549 E C 2.052 178.703 176.600 0.084 0.000 1.006 549 E CA 0.043 56.505 56.400 0.103 0.000 0.936 549 E CB 0.310 30.089 29.700 0.131 0.000 1.002 549 E HN 0.378 nan 8.360 nan 0.000 0.488 550 V N 1.356 121.249 119.914 -0.035 0.000 2.261 550 V HA -0.263 3.868 4.120 0.018 0.000 0.246 550 V C 2.628 178.717 176.094 -0.009 0.000 1.047 550 V CA 2.249 64.509 62.300 -0.067 0.000 1.015 550 V CB -0.467 31.281 31.823 -0.125 0.000 0.642 550 V HN 0.194 nan 8.190 nan 0.000 0.446 551 R N 0.543 121.015 120.500 -0.046 0.000 2.080 551 R HA -0.159 4.192 4.340 0.018 0.000 0.236 551 R C 0.022 176.341 176.300 0.033 0.000 1.137 551 R CA 2.094 58.156 56.100 -0.065 0.000 0.943 551 R CB -1.490 28.757 30.300 -0.089 0.000 0.846 551 R HN 0.402 nan 8.270 nan 0.000 0.431 552 P HA -0.204 nan 4.420 nan 0.000 0.218 552 P C 0.590 177.945 177.300 0.092 0.000 1.154 552 P CA 1.554 64.724 63.100 0.116 0.000 0.872 552 P CB -0.174 31.621 31.700 0.158 0.000 0.790 553 Y N -1.267 119.027 120.300 -0.011 0.000 2.200 553 Y HA -0.099 4.463 4.550 0.020 0.000 0.290 553 Y C 2.384 178.302 175.900 0.031 0.000 1.137 553 Y CA 0.862 58.964 58.100 0.004 0.000 1.163 553 Y CB -1.174 37.304 38.460 0.030 0.000 0.988 553 Y HN -0.102 nan 8.280 nan 0.000 0.518 554 I N -0.220 120.450 120.570 0.166 0.000 2.163 554 I HA -0.384 3.797 4.170 0.018 0.000 0.243 554 I C 2.245 178.439 176.117 0.128 0.000 1.085 554 I CA 1.580 62.961 61.300 0.135 0.000 1.347 554 I CB -0.434 37.569 38.000 0.005 0.000 1.044 554 I HN 0.304 nan 8.210 nan 0.000 0.408 555 Q N 0.450 120.276 119.800 0.043 0.000 2.084 555 Q HA -0.183 4.168 4.340 0.018 0.000 0.202 555 Q C 2.483 178.360 176.000 -0.204 0.000 0.978 555 Q CA 1.688 57.492 55.803 0.001 0.000 0.844 555 Q CB -0.329 28.442 28.738 0.055 0.000 0.898 555 Q HN 0.589 nan 8.270 nan 0.000 0.426 556 A N 0.960 123.538 122.820 -0.403 0.000 1.877 556 A HA -0.210 4.121 4.320 0.018 0.000 0.216 556 A C 1.916 179.049 177.584 -0.751 0.000 1.186 556 A CA 1.375 52.721 52.037 -1.152 0.000 0.620 556 A CB -0.889 17.494 19.000 -1.029 0.000 0.822 556 A HN 0.469 nan 8.150 nan 0.000 0.443 557 F N 1.502 121.244 119.950 -0.347 0.000 2.069 557 F HA -0.187 4.353 4.527 0.021 0.000 0.298 557 F C 2.416 178.114 175.800 -0.171 0.000 1.113 557 F CA 2.530 60.420 58.000 -0.184 0.000 1.214 557 F CB -0.840 38.100 39.000 -0.100 0.000 0.978 557 F HN 0.207 nan 8.300 nan 0.000 0.474 558 T N 0.344 114.774 114.554 -0.206 0.000 2.708 558 T HA -0.198 4.163 4.350 0.018 0.000 0.266 558 T C 1.736 176.356 174.700 -0.134 0.000 1.037 558 T CA 1.844 63.830 62.100 -0.189 0.000 1.146 558 T CB -0.409 68.536 68.868 0.128 0.000 0.865 558 T HN 0.429 nan 8.240 nan 0.000 0.435 559 E N 1.009 121.112 120.200 -0.161 0.000 2.106 559 E HA -0.012 4.349 4.350 0.018 0.000 0.192 559 E C 2.589 179.149 176.600 -0.068 0.000 0.984 559 E CA 0.845 57.219 56.400 -0.043 0.000 0.806 559 E CB -0.201 29.526 29.700 0.044 0.000 0.750 559 E HN 0.486 nan 8.360 nan 0.000 0.458 560 A N 1.578 124.202 122.820 -0.327 0.000 1.902 560 A HA -0.082 4.249 4.320 0.018 0.000 0.217 560 A C 2.382 179.859 177.584 -0.178 0.000 1.181 560 A CA 1.591 53.539 52.037 -0.149 0.000 0.623 560 A CB -0.482 18.414 19.000 -0.173 0.000 0.818 560 A HN 0.278 nan 8.150 nan 0.000 0.443 561 A N -2.257 120.309 122.820 -0.424 0.000 2.015 561 A HA 0.018 4.349 4.320 0.018 0.000 0.219 561 A C 1.808 179.080 177.584 -0.519 0.000 1.163 561 A CA 1.189 52.896 52.037 -0.550 0.000 0.646 561 A CB -0.552 17.881 19.000 -0.945 0.000 0.806 561 A HN 0.611 nan 8.150 nan 0.000 0.448 562 Y N -1.145 118.968 120.300 -0.312 0.000 2.458 562 Y HA 0.109 4.672 4.550 0.022 0.000 0.256 562 Y C 2.335 178.147 175.900 -0.147 0.000 1.159 562 Y CA 0.512 58.385 58.100 -0.377 0.000 1.261 562 Y CB 0.167 38.433 38.460 -0.323 0.000 1.119 562 Y HN 0.442 nan 8.280 nan 0.000 0.524 563 Q N 0.679 120.559 119.800 0.133 0.000 2.079 563 Q HA -0.168 4.183 4.340 0.018 0.000 0.200 563 Q C 0.378 176.600 176.000 0.370 0.000 0.974 563 Q CA 1.476 57.442 55.803 0.271 0.000 0.840 563 Q CB 0.219 29.102 28.738 0.241 0.000 0.898 563 Q HN 0.184 nan 8.270 nan 0.000 0.430 564 N N -0.141 118.703 118.700 0.240 0.000 2.639 564 N HA 0.208 4.959 4.740 0.018 0.000 0.265 564 N C -2.911 172.646 175.510 0.079 0.000 1.689 564 N CA -1.313 51.900 53.050 0.270 0.000 0.813 564 N CB 1.097 39.732 38.487 0.247 0.000 1.353 564 N HN 0.059 nan 8.380 nan 0.000 0.510 565 P HA 0.148 nan 4.420 nan 0.000 0.272 565 P C 0.177 177.392 177.300 -0.142 0.000 1.223 565 P CA -0.003 62.980 63.100 -0.194 0.000 0.784 565 P CB 1.133 32.581 31.700 -0.421 0.000 0.923 566 Q N -0.315 119.369 119.800 -0.193 0.000 2.403 566 Q HA 0.151 4.502 4.340 0.018 0.000 0.203 566 Q C 0.417 176.356 176.000 -0.101 0.000 0.932 566 Q CA 0.604 56.292 55.803 -0.191 0.000 0.945 566 Q CB 0.251 28.857 28.738 -0.220 0.000 1.045 566 Q HN 0.412 nan 8.270 nan 0.000 0.511 567 S N -0.387 115.258 115.700 -0.091 0.000 2.535 567 S HA 0.660 5.141 4.470 0.018 0.000 0.272 567 S C -1.488 173.090 174.600 -0.038 0.000 1.149 567 S CA -0.610 57.557 58.200 -0.054 0.000 0.888 567 S CB 0.907 64.064 63.200 -0.073 0.000 1.110 567 S HN 0.101 nan 8.310 nan 0.000 0.463 568 I N 2.442 123.031 120.570 0.031 0.000 2.545 568 I HA 0.478 4.659 4.170 0.018 0.000 0.292 568 I C -0.625 175.527 176.117 0.058 0.000 1.040 568 I CA -0.679 60.683 61.300 0.104 0.000 1.068 568 I CB 1.966 40.112 38.000 0.243 0.000 1.251 568 I HN 0.647 nan 8.210 nan 0.000 0.424 569 C N 8.094 127.421 119.300 0.045 0.000 2.271 569 C HA 0.555 5.026 4.460 0.018 0.000 0.323 569 C C -2.293 172.695 174.990 -0.002 0.000 1.245 569 C CA -1.911 57.106 59.018 -0.002 0.000 1.548 569 C CB 0.382 28.098 27.740 -0.040 0.000 2.214 569 C HN 0.478 nan 8.230 nan 0.000 0.477 570 P HA 0.016 nan 4.420 nan 0.000 0.264 570 P C 1.124 178.283 177.300 -0.234 0.000 1.183 570 P CA 0.366 63.352 63.100 -0.190 0.000 0.763 570 P CB 0.400 31.826 31.700 -0.457 0.000 0.807 571 M N 2.506 122.063 119.600 -0.073 0.000 2.108 571 M HA -0.187 4.304 4.480 0.018 0.000 0.261 571 M C 1.824 178.174 176.300 0.082 0.000 1.066 571 M CA 2.081 57.423 55.300 0.070 0.000 1.107 571 M CB -2.042 30.672 32.600 0.191 0.000 1.356 571 M HN 0.534 nan 8.290 nan 0.000 0.406 572 H N 0.147 119.257 119.070 0.067 0.000 2.561 572 H HA 0.021 4.587 4.556 0.017 0.000 0.278 572 H C 0.715 176.044 175.328 0.001 0.000 1.014 572 H CA 0.825 56.891 56.048 0.030 0.000 1.211 572 H CB -0.768 29.012 29.762 0.030 0.000 1.365 572 H HN 0.598 nan 8.280 nan 0.000 0.594 573 Q N 0.354 120.002 119.800 -0.253 0.000 2.194 573 Q HA 0.292 4.643 4.340 0.018 0.000 0.214 573 Q C 0.012 175.950 176.000 -0.104 0.000 0.838 573 Q CA -0.312 55.394 55.803 -0.162 0.000 0.972 573 Q CB 0.801 29.412 28.738 -0.212 0.000 1.131 573 Q HN 0.351 nan 8.270 nan 0.000 0.498 574 M N 0.809 120.358 119.600 -0.084 0.000 2.217 574 M HA 0.050 4.541 4.480 0.018 0.000 0.354 574 M C 0.599 176.849 176.300 -0.083 0.000 1.225 574 M CA -0.080 55.183 55.300 -0.062 0.000 1.137 574 M CB 1.061 33.665 32.600 0.006 0.000 1.576 574 M HN 0.155 nan 8.290 nan 0.000 0.461 575 L N 2.684 123.861 121.223 -0.076 0.000 2.253 575 L HA 0.037 4.388 4.340 0.018 0.000 0.205 575 L C 2.081 178.917 176.870 -0.056 0.000 1.078 575 L CA 1.924 56.724 54.840 -0.066 0.000 0.805 575 L CB -0.390 41.637 42.059 -0.053 0.000 0.963 575 L HN 0.784 nan 8.230 nan 0.000 0.459 576 T N 1.222 115.730 114.554 -0.076 0.000 2.624 576 T HA -0.151 4.210 4.350 0.018 0.000 0.268 576 T C -0.581 174.138 174.700 0.031 0.000 1.041 576 T CA 2.291 64.355 62.100 -0.059 0.000 1.159 576 T CB -1.340 67.449 68.868 -0.133 0.000 0.863 576 T HN 0.297 nan 8.240 nan 0.000 0.434 577 P HA 0.005 nan 4.420 nan 0.000 0.217 577 P C 1.411 178.709 177.300 -0.003 0.000 1.150 577 P CA 1.017 64.078 63.100 -0.064 0.000 0.832 577 P CB 0.034 31.473 31.700 -0.435 0.000 0.787 578 R N -0.633 119.809 120.500 -0.097 0.000 2.066 578 R HA 0.013 4.364 4.340 0.018 0.000 0.232 578 R C 2.511 178.891 176.300 0.133 0.000 1.131 578 R CA 1.635 57.757 56.100 0.037 0.000 0.955 578 R CB -1.557 28.726 30.300 -0.027 0.000 0.851 578 R HN 0.082 nan 8.270 nan 0.000 0.432 579 S N -0.300 115.477 115.700 0.129 0.000 2.382 579 S HA -0.131 4.350 4.470 0.018 0.000 0.228 579 S C 1.802 176.566 174.600 0.273 0.000 1.027 579 S CA 1.762 60.081 58.200 0.198 0.000 0.991 579 S CB -0.330 63.012 63.200 0.236 0.000 0.823 579 S HN 0.420 nan 8.310 nan 0.000 0.469 580 T N 1.836 116.574 114.554 0.306 0.000 2.622 580 T HA -0.158 4.203 4.350 0.018 0.000 0.266 580 T C 1.932 176.769 174.700 0.228 0.000 1.047 580 T CA 1.740 64.013 62.100 0.289 0.000 1.159 580 T CB -0.313 68.722 68.868 0.278 0.000 0.863 580 T HN 0.279 nan 8.240 nan 0.000 0.422 581 R N 1.458 122.094 120.500 0.225 0.000 2.094 581 R HA -0.126 4.225 4.340 0.018 0.000 0.239 581 R C 2.295 178.684 176.300 0.148 0.000 1.137 581 R CA 1.697 57.898 56.100 0.168 0.000 0.943 581 R CB -0.547 29.876 30.300 0.205 0.000 0.850 581 R HN 0.313 nan 8.270 nan 0.000 0.433 582 E N -0.351 119.947 120.200 0.163 0.000 2.085 582 E HA -0.214 4.147 4.350 0.018 0.000 0.194 582 E C 1.889 178.599 176.600 0.182 0.000 0.994 582 E CA 1.268 57.753 56.400 0.142 0.000 0.801 582 E CB -0.510 29.247 29.700 0.094 0.000 0.743 582 E HN 0.400 nan 8.360 nan 0.000 0.453 583 F N 2.041 122.023 119.950 0.054 0.000 2.216 583 F HA -0.158 4.379 4.527 0.018 0.000 0.300 583 F C 2.084 177.895 175.800 0.018 0.000 1.085 583 F CA 1.429 59.439 58.000 0.018 0.000 1.326 583 F CB 0.158 39.099 39.000 -0.099 0.000 1.027 583 F HN -0.004 nan 8.300 nan 0.000 0.497 584 E N -0.850 119.442 120.200 0.153 0.000 2.072 584 E HA -0.175 4.186 4.350 0.018 0.000 0.191 584 E C 2.169 178.756 176.600 -0.023 0.000 0.985 584 E CA 1.879 58.314 56.400 0.057 0.000 0.801 584 E CB -0.207 29.541 29.700 0.080 0.000 0.750 584 E HN 0.530 nan 8.360 nan 0.000 0.452 585 T N -1.304 113.260 114.554 0.016 0.000 3.010 585 T HA -0.000 4.361 4.350 0.018 0.000 0.252 585 T C 0.782 175.494 174.700 0.019 0.000 1.047 585 T CA -0.253 61.854 62.100 0.011 0.000 1.140 585 T CB -0.274 68.616 68.868 0.037 0.000 0.885 585 T HN 0.014 nan 8.240 nan 0.000 0.464 586 F N 0.000 119.887 119.950 -0.105 0.000 2.286 586 F HA 0.000 4.538 4.527 0.018 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