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 1yg6_1_M DATA FIRST_RESID 12 DATA SEQUENCE RGERSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE AENPEKDIYL DATA SEQUENCE YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF LLTAGAKGKR DATA SEQUENCE FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE LMALHTGQSL DATA SEQUENCE EQIERDTERD RFLSAPEAVE YGLVDSILTH RN 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.263 176.300 -0.062 0.000 0.893 12 R CA 0.000 56.050 56.100 -0.083 0.000 0.921 12 R CB 0.000 30.234 30.300 -0.110 0.000 0.687 13 G N 1.154 109.933 108.800 -0.035 0.000 2.797 13 G HA2 -0.221 3.739 3.960 0.001 0.000 0.686 13 G HA3 -0.221 3.739 3.960 0.001 0.000 0.686 13 G C -0.514 174.369 174.900 -0.029 0.000 1.452 13 G CA 0.309 45.396 45.100 -0.023 0.000 0.986 13 G HN 0.423 nan 8.290 nan 0.000 0.595 14 E N -1.177 119.010 120.200 -0.022 0.000 2.209 14 E HA 0.256 4.606 4.350 0.001 0.000 0.255 14 E C 0.892 177.468 176.600 -0.039 0.000 1.417 14 E CA -0.363 56.022 56.400 -0.025 0.000 0.922 14 E CB 0.314 30.007 29.700 -0.013 0.000 1.520 14 E HN 0.754 nan 8.360 nan 0.000 0.464 15 R N 0.027 120.506 120.500 -0.035 0.000 2.391 15 R HA 0.345 4.686 4.340 0.001 0.000 0.249 15 R C -0.305 175.955 176.300 -0.067 0.000 0.957 15 R CA 0.176 56.243 56.100 -0.055 0.000 1.093 15 R CB 0.292 30.572 30.300 -0.034 0.000 1.156 15 R HN 0.118 nan 8.270 nan 0.000 0.526 16 S N 0.427 116.099 115.700 -0.046 0.000 2.630 16 S HA 0.273 4.743 4.470 0.001 0.000 0.173 16 S C -1.026 173.692 174.600 0.196 0.000 1.048 16 S CA -0.731 57.476 58.200 0.011 0.000 1.172 16 S CB -0.308 62.963 63.200 0.119 0.000 1.638 16 S HN 0.376 nan 8.310 nan 0.000 0.429 17 F N 1.054 121.009 119.950 0.008 0.000 2.183 17 F HA -0.255 4.272 4.527 0.001 0.000 0.318 17 F C 0.784 176.585 175.800 0.002 0.000 0.305 17 F CA 0.829 58.834 58.000 0.008 0.000 0.912 17 F CB -0.944 38.065 39.000 0.015 0.000 4.135 17 F HN 0.482 nan 8.300 nan 0.000 0.137 18 D N 1.671 122.223 120.400 0.253 0.000 2.363 18 D HA 0.091 4.732 4.640 0.001 0.000 0.240 18 D C 1.238 177.577 176.300 0.064 0.000 1.236 18 D CA 0.131 54.200 54.000 0.114 0.000 0.927 18 D CB 0.522 41.392 40.800 0.118 0.000 1.150 18 D HN 0.680 nan 8.370 nan 0.000 0.458 19 I N -0.150 120.381 120.570 -0.065 0.000 2.361 19 I HA -0.309 3.862 4.170 0.001 0.000 0.251 19 I C 1.688 177.721 176.117 -0.140 0.000 1.133 19 I CA 1.003 62.209 61.300 -0.156 0.000 1.413 19 I CB -0.078 37.733 38.000 -0.315 0.000 1.073 19 I HN 0.312 nan 8.210 nan 0.000 0.424 20 Y N 0.361 120.689 120.300 0.046 0.000 2.293 20 Y HA -0.182 4.368 4.550 0.001 0.000 0.291 20 Y C 2.835 178.800 175.900 0.108 0.000 1.137 20 Y CA 1.322 59.477 58.100 0.091 0.000 1.202 20 Y CB -0.832 37.666 38.460 0.063 0.000 0.990 20 Y HN 0.142 nan 8.280 nan 0.000 0.537 21 S N -0.432 115.389 115.700 0.201 0.000 2.368 21 S HA -0.163 4.307 4.470 0.001 0.000 0.224 21 S C 2.178 176.870 174.600 0.153 0.000 1.029 21 S CA 0.876 59.152 58.200 0.127 0.000 0.988 21 S CB -0.170 63.078 63.200 0.080 0.000 0.838 21 S HN 0.284 nan 8.310 nan 0.000 0.462 22 R N 1.095 121.687 120.500 0.153 0.000 2.092 22 R HA 0.060 4.400 4.340 0.001 0.000 0.231 22 R C 1.877 178.259 176.300 0.136 0.000 1.119 22 R CA 0.884 57.066 56.100 0.137 0.000 0.970 22 R CB -0.690 29.666 30.300 0.093 0.000 0.864 22 R HN 0.333 nan 8.270 nan 0.000 0.440 23 L N 0.718 122.036 121.223 0.159 0.000 2.217 23 L HA -0.126 4.214 4.340 0.001 0.000 0.211 23 L C 2.338 179.327 176.870 0.198 0.000 1.107 23 L CA 0.739 55.692 54.840 0.189 0.000 0.783 23 L CB -1.144 41.090 42.059 0.290 0.000 0.919 23 L HN 0.177 nan 8.230 nan 0.000 0.442 24 L N 0.320 121.670 121.223 0.211 0.000 2.131 24 L HA -0.166 4.175 4.340 0.001 0.000 0.210 24 L C 2.416 179.410 176.870 0.206 0.000 1.092 24 L CA 1.640 56.604 54.840 0.206 0.000 0.759 24 L CB -0.498 41.671 42.059 0.184 0.000 0.903 24 L HN 0.122 nan 8.230 nan 0.000 0.435 25 K N -0.481 120.029 120.400 0.184 0.000 2.280 25 K HA -0.108 4.212 4.320 0.001 0.000 0.202 25 K C 1.065 177.747 176.600 0.138 0.000 1.047 25 K CA 0.998 57.386 56.287 0.169 0.000 0.942 25 K CB -0.028 32.560 32.500 0.147 0.000 0.739 25 K HN 0.363 nan 8.250 nan 0.000 0.457 26 E N 0.489 120.771 120.200 0.136 0.000 2.444 26 E HA 0.057 4.408 4.350 0.001 0.000 0.191 26 E C -0.351 176.348 176.600 0.165 0.000 1.041 26 E CA -0.045 56.428 56.400 0.123 0.000 0.883 26 E CB 0.295 30.052 29.700 0.095 0.000 1.024 26 E HN 0.182 nan 8.360 nan 0.000 0.470 27 R N -0.620 119.982 120.500 0.171 0.000 3.656 27 R HA -0.114 4.226 4.340 0.001 0.000 0.297 27 R C -0.569 175.867 176.300 0.225 0.000 1.166 27 R CA 0.299 56.508 56.100 0.181 0.000 0.799 27 R CB -2.386 28.012 30.300 0.163 0.000 1.285 27 R HN -0.075 nan 8.270 nan 0.000 0.477 28 V N 1.988 122.015 119.914 0.188 0.000 2.417 28 V HA 0.540 4.660 4.120 0.001 0.000 0.291 28 V C 0.533 176.651 176.094 0.040 0.000 1.024 28 V CA -0.455 61.923 62.300 0.130 0.000 0.861 28 V CB 1.927 33.794 31.823 0.073 0.000 0.985 28 V HN 0.147 nan 8.190 nan 0.000 0.436 29 I N 4.501 125.053 120.570 -0.031 0.000 2.569 29 I HA 0.526 4.696 4.170 0.001 0.000 0.296 29 I C -1.090 174.934 176.117 -0.154 0.000 1.028 29 I CA -0.436 60.859 61.300 -0.008 0.000 1.082 29 I CB 2.171 40.202 38.000 0.052 0.000 1.264 29 I HN 0.394 nan 8.210 nan 0.000 0.429 30 F N 5.913 125.940 119.950 0.128 0.000 2.436 30 F HA 0.423 4.951 4.527 0.001 0.000 0.340 30 F C -0.314 175.514 175.800 0.047 0.000 1.113 30 F CA -0.791 57.275 58.000 0.111 0.000 1.022 30 F CB 1.624 40.654 39.000 0.049 0.000 1.128 30 F HN 0.143 nan 8.300 nan 0.000 0.466 31 L N 4.206 125.569 121.223 0.234 0.000 2.295 31 L HA 0.588 4.929 4.340 0.001 0.000 0.281 31 L C -0.761 176.200 176.870 0.151 0.000 1.018 31 L CA -0.185 54.741 54.840 0.145 0.000 0.841 31 L CB 0.233 42.361 42.059 0.114 0.000 1.218 31 L HN 0.558 nan 8.230 nan 0.000 0.424 32 T N 3.577 118.193 114.554 0.105 0.000 2.861 32 T HA 0.827 5.177 4.350 0.001 0.000 0.287 32 T C 0.148 174.878 174.700 0.051 0.000 1.003 32 T CA 0.073 62.223 62.100 0.083 0.000 0.977 32 T CB 1.589 70.489 68.868 0.053 0.000 0.996 32 T HN 1.168 nan 8.240 nan 0.000 0.448 33 G N 2.563 111.394 108.800 0.052 0.000 2.642 33 G HA2 -0.187 3.774 3.960 0.001 0.000 0.231 33 G HA3 -0.187 3.774 3.960 0.001 0.000 0.231 33 G C -0.651 174.272 174.900 0.039 0.000 1.338 33 G CA -0.830 44.294 45.100 0.040 0.000 0.883 33 G HN 0.832 nan 8.290 nan 0.000 0.570 34 Q N -0.628 119.192 119.800 0.033 0.000 2.300 34 Q HA 0.399 4.740 4.340 0.001 0.000 0.280 34 Q C 0.527 176.547 176.000 0.032 0.000 1.033 34 Q CA -0.242 55.580 55.803 0.031 0.000 0.903 34 Q CB 1.193 29.948 28.738 0.029 0.000 1.195 34 Q HN 0.539 nan 8.270 nan 0.000 0.386 35 V N 3.811 123.744 119.914 0.031 0.000 2.508 35 V HA 0.166 4.286 4.120 0.001 0.000 0.281 35 V C 0.320 176.427 176.094 0.022 0.000 1.041 35 V CA 0.305 62.623 62.300 0.030 0.000 1.016 35 V CB 0.861 32.701 31.823 0.029 0.000 0.984 35 V HN 0.746 nan 8.190 nan 0.000 0.478 36 E N 3.320 123.532 120.200 0.021 0.000 2.423 36 E HA 0.191 4.541 4.350 0.001 0.000 0.280 36 E C -0.267 176.326 176.600 -0.012 0.000 1.030 36 E CA -0.541 55.867 56.400 0.014 0.000 0.812 36 E CB 2.035 31.758 29.700 0.038 0.000 1.313 36 E HN 0.503 nan 8.360 nan 0.000 0.456 37 D N 0.873 121.235 120.400 -0.063 0.000 2.126 37 D HA -0.194 4.446 4.640 0.001 0.000 0.190 37 D C 1.502 177.665 176.300 -0.229 0.000 1.001 37 D CA 2.043 55.939 54.000 -0.173 0.000 0.841 37 D CB -0.238 40.386 40.800 -0.293 0.000 0.949 37 D HN 0.497 nan 8.370 nan 0.000 0.446 38 H N -0.326 118.747 119.070 0.005 0.000 2.357 38 H HA -0.055 4.501 4.556 0.001 0.000 0.301 38 H C 2.135 177.463 175.328 0.000 0.000 1.082 38 H CA 1.664 57.713 56.048 0.001 0.000 1.342 38 H CB -0.187 29.574 29.762 -0.002 0.000 1.389 38 H HN 0.208 nan 8.280 nan 0.000 0.511 39 M N -0.112 119.545 119.600 0.096 0.000 2.229 39 M HA 0.124 4.605 4.480 0.001 0.000 0.264 39 M C 2.344 178.664 176.300 0.033 0.000 1.063 39 M CA 1.806 57.137 55.300 0.053 0.000 1.114 39 M CB -0.365 32.259 32.600 0.040 0.000 1.387 39 M HN 0.127 nan 8.290 nan 0.000 0.420 40 A N 0.640 123.472 122.820 0.020 0.000 1.902 40 A HA -0.144 4.176 4.320 0.001 0.000 0.217 40 A C 2.146 179.737 177.584 0.012 0.000 1.181 40 A CA 2.097 54.143 52.037 0.016 0.000 0.623 40 A CB -1.278 17.723 19.000 0.002 0.000 0.818 40 A HN 0.667 nan 8.150 nan 0.000 0.443 41 N N -0.643 118.054 118.700 -0.005 0.000 2.120 41 N HA -0.140 4.600 4.740 0.001 0.000 0.188 41 N C 1.537 177.059 175.510 0.020 0.000 1.024 41 N CA 1.338 54.388 53.050 -0.001 0.000 0.852 41 N CB -0.261 38.218 38.487 -0.013 0.000 1.003 41 N HN 0.335 nan 8.380 nan 0.000 0.424 42 L N 0.416 121.655 121.223 0.027 0.000 2.083 42 L HA 0.017 4.357 4.340 0.001 0.000 0.209 42 L C 1.736 178.622 176.870 0.027 0.000 1.083 42 L CA 1.345 56.198 54.840 0.022 0.000 0.752 42 L CB -0.321 41.748 42.059 0.016 0.000 0.899 42 L HN 0.294 nan 8.230 nan 0.000 0.433 43 I N -2.125 118.465 120.570 0.033 0.000 2.202 43 I HA -0.249 3.921 4.170 0.001 0.000 0.242 43 I C 2.299 178.445 176.117 0.049 0.000 1.091 43 I CA 0.903 62.230 61.300 0.044 0.000 1.368 43 I CB -0.292 37.736 38.000 0.047 0.000 1.058 43 I HN 0.013 nan 8.210 nan 0.000 0.410 44 V N 1.170 121.109 119.914 0.043 0.000 2.332 44 V HA -0.346 3.774 4.120 0.001 0.000 0.248 44 V C 2.726 178.856 176.094 0.059 0.000 1.055 44 V CA 2.139 64.466 62.300 0.046 0.000 1.038 44 V CB -1.032 30.810 31.823 0.031 0.000 0.651 44 V HN 0.515 nan 8.190 nan 0.000 0.450 45 A N -0.984 121.867 122.820 0.052 0.000 1.902 45 A HA -0.300 4.021 4.320 0.001 0.000 0.217 45 A C 2.166 179.812 177.584 0.104 0.000 1.181 45 A CA 2.024 54.099 52.037 0.063 0.000 0.623 45 A CB -0.481 18.537 19.000 0.030 0.000 0.818 45 A HN 0.640 nan 8.150 nan 0.000 0.443 46 Q N -1.039 118.816 119.800 0.091 0.000 2.124 46 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 46 Q C 2.204 178.312 176.000 0.180 0.000 0.977 46 Q CA 1.650 57.540 55.803 0.145 0.000 0.850 46 Q CB -0.268 28.532 28.738 0.104 0.000 0.901 46 Q HN 0.722 nan 8.270 nan 0.000 0.429 47 M N 0.110 119.778 119.600 0.114 0.000 2.117 47 M HA -0.170 4.310 4.480 0.001 0.000 0.262 47 M C 2.082 178.436 176.300 0.090 0.000 1.065 47 M CA 1.369 56.720 55.300 0.085 0.000 1.114 47 M CB -0.225 32.409 32.600 0.057 0.000 1.361 47 M HN 0.220 nan 8.290 nan 0.000 0.408 48 L N -0.975 120.316 121.223 0.113 0.000 2.083 48 L HA -0.204 4.137 4.340 0.001 0.000 0.209 48 L C 2.504 179.444 176.870 0.117 0.000 1.083 48 L CA 1.112 56.019 54.840 0.112 0.000 0.752 48 L CB -0.684 41.444 42.059 0.116 0.000 0.899 48 L HN 0.230 nan 8.230 nan 0.000 0.433 49 F N 0.815 120.778 119.950 0.022 0.000 2.102 49 F HA -0.209 4.318 4.527 0.000 0.000 0.298 49 F C 2.172 177.981 175.800 0.015 0.000 1.105 49 F CA 1.536 59.546 58.000 0.017 0.000 1.239 49 F CB -0.250 38.758 39.000 0.013 0.000 0.991 49 F HN -0.138 nan 8.300 nan 0.000 0.474 50 L N 0.134 121.298 121.223 -0.099 0.000 2.131 50 L HA -0.186 4.154 4.340 0.001 0.000 0.210 50 L C 2.536 179.297 176.870 -0.182 0.000 1.092 50 L CA 1.763 56.483 54.840 -0.200 0.000 0.759 50 L CB -0.845 41.208 42.059 -0.009 0.000 0.903 50 L HN 0.302 nan 8.230 nan 0.000 0.435 51 E N 0.582 120.720 120.200 -0.105 0.000 2.072 51 E HA -0.229 4.121 4.350 0.001 0.000 0.191 51 E C 2.222 178.753 176.600 -0.115 0.000 0.985 51 E CA 1.161 57.507 56.400 -0.091 0.000 0.801 51 E CB 0.067 29.738 29.700 -0.048 0.000 0.750 51 E HN 0.450 nan 8.360 nan 0.000 0.452 52 A N 1.395 124.135 122.820 -0.133 0.000 1.898 52 A HA -0.181 4.139 4.320 0.001 0.000 0.216 52 A C 2.002 179.476 177.584 -0.183 0.000 1.181 52 A CA 1.372 53.331 52.037 -0.130 0.000 0.620 52 A CB -0.410 18.532 19.000 -0.097 0.000 0.819 52 A HN 0.221 nan 8.150 nan 0.000 0.442 53 E N -0.202 119.808 120.200 -0.318 0.000 2.058 53 E HA -0.126 4.224 4.350 0.001 0.000 0.194 53 E C 0.204 176.707 176.600 -0.161 0.000 0.997 53 E CA 0.976 57.203 56.400 -0.289 0.000 0.801 53 E CB -0.130 29.308 29.700 -0.435 0.000 0.746 53 E HN 0.548 nan 8.360 nan 0.000 0.450 54 N N -0.887 117.727 118.700 -0.143 0.000 2.699 54 N HA 0.066 4.806 4.740 0.001 0.000 0.271 54 N C -2.517 172.941 175.510 -0.088 0.000 1.216 54 N CA -1.151 51.844 53.050 -0.092 0.000 0.844 54 N CB 1.605 40.051 38.487 -0.069 0.000 1.462 54 N HN -0.238 nan 8.380 nan 0.000 0.555 55 P HA 0.029 nan 4.420 nan 0.000 0.237 55 P C 0.371 177.624 177.300 -0.078 0.000 1.178 55 P CA 0.796 63.846 63.100 -0.083 0.000 0.766 55 P CB 0.777 32.429 31.700 -0.081 0.000 0.876 56 E N 0.290 120.452 120.200 -0.065 0.000 2.251 56 E HA 0.084 4.434 4.350 0.001 0.000 0.194 56 E C 0.650 177.217 176.600 -0.055 0.000 0.964 56 E CA 0.458 56.824 56.400 -0.057 0.000 0.868 56 E CB 0.022 29.697 29.700 -0.043 0.000 0.828 56 E HN 0.389 nan 8.360 nan 0.000 0.481 57 K N 2.041 122.411 120.400 -0.050 0.000 2.270 57 K HA 0.097 4.417 4.320 0.001 0.000 0.276 57 K C -0.229 176.322 176.600 -0.081 0.000 1.023 57 K CA -0.449 55.812 56.287 -0.043 0.000 0.955 57 K CB 0.553 33.044 32.500 -0.015 0.000 0.975 57 K HN -0.116 nan 8.250 nan 0.000 0.471 58 D N 1.525 121.860 120.400 -0.108 0.000 2.390 58 D HA 0.089 4.730 4.640 0.001 0.000 0.236 58 D C 0.019 176.110 176.300 -0.349 0.000 1.189 58 D CA 0.423 54.275 54.000 -0.246 0.000 0.887 58 D CB 0.498 41.108 40.800 -0.316 0.000 1.198 58 D HN 0.257 nan 8.370 nan 0.000 0.444 59 I N 1.000 121.303 120.570 -0.445 0.000 2.569 59 I HA 0.255 4.425 4.170 0.001 0.000 0.296 59 I C -0.938 174.835 176.117 -0.573 0.000 1.028 59 I CA -0.927 60.163 61.300 -0.349 0.000 1.082 59 I CB 1.386 39.297 38.000 -0.149 0.000 1.264 59 I HN 0.186 nan 8.210 nan 0.000 0.429 60 Y N 5.672 125.961 120.300 -0.019 0.000 2.328 60 Y HA 0.501 5.051 4.550 0.001 0.000 0.337 60 Y C -0.451 175.401 175.900 -0.081 0.000 0.966 60 Y CA -0.778 57.285 58.100 -0.061 0.000 1.136 60 Y CB 1.572 39.997 38.460 -0.059 0.000 1.170 60 Y HN 0.304 nan 8.280 nan 0.000 0.470 61 L N 4.974 126.188 121.223 -0.014 0.000 2.295 61 L HA 0.493 4.833 4.340 0.001 0.000 0.281 61 L C -1.595 175.245 176.870 -0.050 0.000 1.018 61 L CA -0.784 54.046 54.840 -0.016 0.000 0.841 61 L CB -0.007 42.045 42.059 -0.011 0.000 1.218 61 L HN 0.473 nan 8.230 nan 0.000 0.424 62 Y N 5.461 125.705 120.300 -0.094 0.000 2.316 62 Y HA 0.502 5.052 4.550 0.000 0.000 0.331 62 Y C 0.100 176.044 175.900 0.074 0.000 1.083 62 Y CA 0.168 58.258 58.100 -0.017 0.000 1.206 62 Y CB 1.031 39.441 38.460 -0.083 0.000 1.195 62 Y HN 0.435 nan 8.280 nan 0.000 0.497 63 I N 4.001 124.701 120.570 0.217 0.000 2.418 63 I HA 0.269 4.439 4.170 0.001 0.000 0.287 63 I C -0.706 175.513 176.117 0.170 0.000 1.008 63 I CA -0.691 60.710 61.300 0.168 0.000 1.104 63 I CB 1.527 39.587 38.000 0.100 0.000 1.264 63 I HN 0.535 nan 8.210 nan 0.000 0.438 64 N N 4.463 123.258 118.700 0.159 0.000 2.640 64 N HA 0.366 5.107 4.740 0.001 0.000 0.262 64 N C -1.704 173.864 175.510 0.096 0.000 1.174 64 N CA -0.132 52.995 53.050 0.128 0.000 0.791 64 N CB 1.500 40.071 38.487 0.139 0.000 1.279 64 N HN 0.561 nan 8.380 nan 0.000 0.535 65 S N 2.889 118.635 115.700 0.076 0.000 2.533 65 S HA 0.576 5.046 4.470 0.001 0.000 0.271 65 S C -2.450 172.173 174.600 0.039 0.000 1.143 65 S CA -1.034 57.201 58.200 0.058 0.000 0.891 65 S CB 1.669 64.905 63.200 0.060 0.000 1.105 65 S HN 0.345 nan 8.310 nan 0.000 0.468 66 P HA 0.310 nan 4.420 nan 0.000 0.251 66 P C 0.817 178.114 177.300 -0.005 0.000 1.223 66 P CA 0.846 63.955 63.100 0.015 0.000 0.796 66 P CB -0.014 31.702 31.700 0.028 0.000 1.068 67 G N -1.311 107.493 108.800 0.008 0.000 2.352 67 G HA2 0.329 4.290 3.960 0.001 0.000 0.324 67 G HA3 0.329 4.290 3.960 0.001 0.000 0.324 67 G C -0.369 174.542 174.900 0.018 0.000 1.249 67 G CA -0.315 44.788 45.100 0.004 0.000 1.053 67 G HN 0.559 nan 8.290 nan 0.000 0.492 68 G N -2.667 106.143 108.800 0.017 0.000 2.398 68 G HA2 0.534 4.494 3.960 0.001 0.000 0.251 68 G HA3 0.534 4.494 3.960 0.001 0.000 0.251 68 G C -0.663 174.240 174.900 0.006 0.000 1.277 68 G CA 0.576 45.686 45.100 0.017 0.000 0.927 68 G HN 1.826 nan 8.290 nan 0.000 0.477 69 V N 2.056 121.972 119.914 0.002 0.000 2.485 69 V HA 0.155 4.275 4.120 0.001 0.000 0.287 69 V C 1.907 177.984 176.094 -0.028 0.000 1.022 69 V CA 0.302 62.596 62.300 -0.010 0.000 1.067 69 V CB 0.703 32.522 31.823 -0.007 0.000 0.967 69 V HN 0.590 nan 8.190 nan 0.000 0.479 70 I N 3.906 124.447 120.570 -0.048 0.000 2.179 70 I HA -0.221 3.949 4.170 0.001 0.000 0.242 70 I C 2.639 178.709 176.117 -0.078 0.000 1.088 70 I CA 1.978 63.224 61.300 -0.090 0.000 1.357 70 I CB -0.392 37.538 38.000 -0.116 0.000 1.051 70 I HN 0.929 nan 8.210 nan 0.000 0.409 71 T N -0.584 113.938 114.554 -0.053 0.000 2.788 71 T HA -0.137 4.214 4.350 0.001 0.000 0.268 71 T C 1.980 176.664 174.700 -0.026 0.000 1.044 71 T CA 1.058 63.134 62.100 -0.040 0.000 1.139 71 T CB -0.538 68.311 68.868 -0.031 0.000 0.867 71 T HN 0.357 nan 8.240 nan 0.000 0.454 72 A N 1.864 124.669 122.820 -0.024 0.000 1.902 72 A HA 0.251 4.572 4.320 0.001 0.000 0.217 72 A C 2.753 180.343 177.584 0.009 0.000 1.181 72 A CA 1.633 53.660 52.037 -0.016 0.000 0.623 72 A CB -1.583 17.407 19.000 -0.018 0.000 0.818 72 A HN 0.622 nan 8.150 nan 0.000 0.443 73 G N -1.172 107.633 108.800 0.009 0.000 2.422 73 G HA2 -0.143 3.818 3.960 0.001 0.000 0.218 73 G HA3 -0.143 3.818 3.960 0.001 0.000 0.218 73 G C 1.393 176.349 174.900 0.092 0.000 1.140 73 G CA 1.137 46.265 45.100 0.047 0.000 0.775 73 G HN 0.331 nan 8.290 nan 0.000 0.545 74 M N 2.067 121.693 119.600 0.043 0.000 2.374 74 M HA -0.026 4.455 4.480 0.001 0.000 0.264 74 M C 2.821 179.206 176.300 0.142 0.000 1.067 74 M CA 1.291 56.652 55.300 0.102 0.000 1.103 74 M CB -0.855 31.753 32.600 0.014 0.000 1.402 74 M HN 0.426 nan 8.290 nan 0.000 0.444 75 S N 0.273 116.020 115.700 0.078 0.000 2.383 75 S HA -0.058 4.413 4.470 0.001 0.000 0.227 75 S C 1.981 176.630 174.600 0.080 0.000 1.026 75 S CA 0.814 59.048 58.200 0.058 0.000 0.981 75 S CB -0.708 62.502 63.200 0.017 0.000 0.818 75 S HN 0.475 nan 8.310 nan 0.000 0.472 76 I N 0.265 120.893 120.570 0.098 0.000 2.202 76 I HA -0.117 4.054 4.170 0.001 0.000 0.242 76 I C 2.545 178.738 176.117 0.126 0.000 1.091 76 I CA 1.772 63.131 61.300 0.098 0.000 1.368 76 I CB -0.591 37.469 38.000 0.100 0.000 1.058 76 I HN 0.283 nan 8.210 nan 0.000 0.410 77 Y N 2.175 122.528 120.300 0.088 0.000 2.081 77 Y HA -0.372 4.178 4.550 0.000 0.000 0.280 77 Y C 2.243 178.197 175.900 0.090 0.000 1.163 77 Y CA 2.107 60.271 58.100 0.107 0.000 1.135 77 Y CB -0.363 38.234 38.460 0.228 0.000 0.970 77 Y HN 0.193 nan 8.280 nan 0.000 0.498 78 D N -0.933 119.570 120.400 0.171 0.000 2.144 78 D HA -0.144 4.497 4.640 0.001 0.000 0.199 78 D C 2.158 178.472 176.300 0.024 0.000 0.984 78 D CA 1.901 55.946 54.000 0.076 0.000 0.834 78 D CB -0.442 40.437 40.800 0.132 0.000 0.955 78 D HN 0.410 nan 8.370 nan 0.000 0.465 79 T N 0.684 115.261 114.554 0.038 0.000 2.746 79 T HA -0.108 4.242 4.350 0.001 0.000 0.267 79 T C 2.145 176.878 174.700 0.055 0.000 1.039 79 T CA 0.878 63.025 62.100 0.077 0.000 1.142 79 T CB -0.130 68.774 68.868 0.060 0.000 0.866 79 T HN 0.137 nan 8.240 nan 0.000 0.444 80 M N 0.866 120.443 119.600 -0.038 0.000 2.080 80 M HA -0.154 4.326 4.480 0.001 0.000 0.260 80 M C 2.572 178.798 176.300 -0.123 0.000 1.068 80 M CA 1.440 56.683 55.300 -0.094 0.000 1.109 80 M CB -0.327 32.179 32.600 -0.157 0.000 1.342 80 M HN 0.106 nan 8.290 nan 0.000 0.405 81 Q N -0.710 118.977 119.800 -0.188 0.000 2.123 81 Q HA -0.082 4.259 4.340 0.001 0.000 0.199 81 Q C 1.920 177.908 176.000 -0.019 0.000 0.966 81 Q CA 1.380 57.096 55.803 -0.145 0.000 0.845 81 Q CB -0.742 27.867 28.738 -0.215 0.000 0.907 81 Q HN 0.515 nan 8.270 nan 0.000 0.439 82 F N 2.330 122.222 119.950 -0.096 0.000 2.113 82 F HA -0.044 4.484 4.527 0.000 0.000 0.297 82 F C 1.237 177.006 175.800 -0.051 0.000 1.103 82 F CA 0.210 58.176 58.000 -0.057 0.000 1.248 82 F CB -0.116 38.862 39.000 -0.037 0.000 0.999 82 F HN 0.009 nan 8.300 nan 0.000 0.475 83 I N -0.655 119.847 120.570 -0.115 0.000 2.836 83 I HA 0.052 4.222 4.170 0.001 0.000 0.285 83 I C 1.628 177.613 176.117 -0.220 0.000 1.174 83 I CA -0.669 60.506 61.300 -0.208 0.000 1.405 83 I CB 0.489 38.463 38.000 -0.044 0.000 1.385 83 I HN -0.052 nan 8.210 nan 0.000 0.594 84 K N 3.425 123.694 120.400 -0.218 0.000 2.026 84 K HA 0.072 4.393 4.320 0.001 0.000 0.208 84 K C -1.315 175.208 176.600 -0.129 0.000 1.048 84 K CA 1.053 57.237 56.287 -0.172 0.000 0.929 84 K CB -1.674 30.735 32.500 -0.151 0.000 0.713 84 K HN 0.598 nan 8.250 nan 0.000 0.439 85 P HA 0.011 nan 4.420 nan 0.000 0.269 85 P C -0.681 176.549 177.300 -0.117 0.000 1.215 85 P CA 0.124 63.158 63.100 -0.109 0.000 0.780 85 P CB 0.359 31.995 31.700 -0.107 0.000 0.898 86 D N 0.576 120.903 120.400 -0.122 0.000 2.345 86 D HA 0.168 4.808 4.640 0.001 0.000 0.247 86 D C -0.383 175.821 176.300 -0.160 0.000 1.108 86 D CA 0.142 54.067 54.000 -0.125 0.000 0.894 86 D CB 0.612 41.343 40.800 -0.115 0.000 1.203 86 D HN -0.069 nan 8.370 nan 0.000 0.430 87 V N 1.909 121.734 119.914 -0.147 0.000 2.334 87 V HA 0.190 4.310 4.120 0.001 0.000 0.281 87 V C 0.377 176.379 176.094 -0.152 0.000 1.016 87 V CA -0.636 61.568 62.300 -0.161 0.000 0.832 87 V CB 1.393 33.144 31.823 -0.119 0.000 0.999 87 V HN 0.468 nan 8.190 nan 0.000 0.439 88 S N 4.386 119.971 115.700 -0.191 0.000 2.513 88 S HA 0.578 5.048 4.470 0.001 0.000 0.276 88 S C 0.225 174.807 174.600 -0.029 0.000 1.254 88 S CA -0.364 57.787 58.200 -0.081 0.000 1.053 88 S CB 0.744 63.936 63.200 -0.013 0.000 0.958 88 S HN 0.939 nan 8.310 nan 0.000 0.491 89 T N 2.895 117.442 114.554 -0.011 0.000 2.855 89 T HA 0.711 5.062 4.350 0.001 0.000 0.281 89 T C -0.389 174.334 174.700 0.039 0.000 1.007 89 T CA -0.772 61.317 62.100 -0.019 0.000 1.009 89 T CB 0.724 69.563 68.868 -0.047 0.000 0.983 89 T HN 0.535 nan 8.240 nan 0.000 0.455 90 I N 1.942 122.477 120.570 -0.059 0.000 2.497 90 I HA 0.311 4.481 4.170 0.001 0.000 0.284 90 I C -0.102 176.012 176.117 -0.005 0.000 1.060 90 I CA -0.924 60.333 61.300 -0.071 0.000 1.071 90 I CB 1.692 39.423 38.000 -0.448 0.000 1.216 90 I HN 0.811 nan 8.210 nan 0.000 0.442 91 C N 9.204 128.543 119.300 0.065 0.000 2.482 91 C HA 0.676 5.136 4.460 0.001 0.000 0.378 91 C C 0.303 175.368 174.990 0.125 0.000 1.284 91 C CA -0.449 58.624 59.018 0.093 0.000 1.826 91 C CB -0.852 26.932 27.740 0.074 0.000 2.473 91 C HN 0.791 nan 8.230 nan 0.000 0.562 92 M N 6.299 125.996 119.600 0.162 0.000 2.395 92 M HA 0.684 5.164 4.480 0.001 0.000 0.307 92 M C 0.612 176.989 176.300 0.128 0.000 1.091 92 M CA 0.331 55.728 55.300 0.162 0.000 0.919 92 M CB 1.697 34.436 32.600 0.231 0.000 1.662 92 M HN 0.971 nan 8.290 nan 0.000 0.440 93 G N 2.477 111.335 108.800 0.097 0.000 5.356 93 G HA2 -0.271 3.690 3.960 0.001 0.000 0.309 93 G HA3 -0.271 3.690 3.960 0.001 0.000 0.309 93 G C -0.283 174.664 174.900 0.077 0.000 1.451 93 G CA 0.722 45.870 45.100 0.080 0.000 0.978 93 G HN 1.284 nan 8.290 nan 0.000 0.771 94 Q N -0.856 118.994 119.800 0.082 0.000 2.472 94 Q HA 0.704 5.044 4.340 0.001 0.000 0.281 94 Q C -1.128 174.912 176.000 0.067 0.000 0.997 94 Q CA -0.359 55.490 55.803 0.076 0.000 0.828 94 Q CB 1.785 30.570 28.738 0.079 0.000 1.443 94 Q HN 2.009 nan 8.270 nan 0.000 0.390 95 A N 1.082 123.932 122.820 0.050 0.000 2.522 95 A HA 0.821 5.142 4.320 0.001 0.000 0.285 95 A C -1.078 176.503 177.584 -0.006 0.000 1.198 95 A CA -0.004 52.053 52.037 0.033 0.000 0.742 95 A CB 0.970 19.992 19.000 0.036 0.000 1.176 95 A HN 0.899 nan 8.150 nan 0.000 0.444 96 A N 1.874 124.677 122.820 -0.029 0.000 2.350 96 A HA 0.881 5.201 4.320 0.001 0.000 0.324 96 A C 0.843 178.342 177.584 -0.141 0.000 1.118 96 A CA 0.345 52.315 52.037 -0.112 0.000 0.783 96 A CB 0.493 19.423 19.000 -0.118 0.000 1.236 96 A HN 2.010 nan 8.150 nan 0.000 0.457 97 S N 0.123 115.668 115.700 -0.258 0.000 4.114 97 S HA -0.344 4.126 4.470 0.001 0.000 0.618 97 S C 1.481 176.049 174.600 -0.052 0.000 1.937 97 S CA 1.862 59.910 58.200 -0.253 0.000 4.228 97 S CB -1.289 61.739 63.200 -0.286 0.000 0.216 97 S HN 1.783 nan 8.310 nan 0.000 0.528 98 M N 3.064 122.652 119.600 -0.020 0.000 2.346 98 M HA 0.068 4.548 4.480 0.001 0.000 0.263 98 M C 1.815 178.175 176.300 0.100 0.000 1.064 98 M CA 2.450 57.769 55.300 0.031 0.000 1.083 98 M CB -1.260 31.338 32.600 -0.003 0.000 1.399 98 M HN 0.598 nan 8.290 nan 0.000 0.435 99 G N -0.955 107.876 108.800 0.052 0.000 2.403 99 G HA2 -0.022 3.938 3.960 0.001 0.000 0.216 99 G HA3 -0.022 3.938 3.960 0.001 0.000 0.216 99 G C 1.532 176.470 174.900 0.063 0.000 1.154 99 G CA 0.749 45.886 45.100 0.061 0.000 0.784 99 G HN 0.643 nan 8.290 nan 0.000 0.538 100 A N 0.272 123.117 122.820 0.042 0.000 1.930 100 A HA 0.129 4.449 4.320 0.001 0.000 0.217 100 A C 2.115 179.737 177.584 0.063 0.000 1.175 100 A CA 1.326 53.381 52.037 0.030 0.000 0.627 100 A CB -0.484 18.509 19.000 -0.012 0.000 0.815 100 A HN 0.362 nan 8.150 nan 0.000 0.443 101 F N 0.655 120.580 119.950 -0.042 0.000 2.102 101 F HA -0.122 4.405 4.527 0.000 0.000 0.298 101 F C 1.881 177.662 175.800 -0.030 0.000 1.105 101 F CA 1.773 59.747 58.000 -0.044 0.000 1.239 101 F CB -0.189 38.778 39.000 -0.057 0.000 0.991 101 F HN 0.132 nan 8.300 nan 0.000 0.474 102 L N -0.400 120.915 121.223 0.154 0.000 2.201 102 L HA -0.169 4.171 4.340 0.001 0.000 0.212 102 L C 2.326 179.167 176.870 -0.048 0.000 1.105 102 L CA 0.601 55.481 54.840 0.067 0.000 0.775 102 L CB -0.747 41.392 42.059 0.133 0.000 0.913 102 L HN 0.291 nan 8.230 nan 0.000 0.440 103 L N -0.551 120.651 121.223 -0.035 0.000 2.027 103 L HA -0.181 4.159 4.340 0.001 0.000 0.206 103 L C 2.463 179.266 176.870 -0.112 0.000 1.074 103 L CA 2.129 56.939 54.840 -0.050 0.000 0.745 103 L CB -0.750 41.301 42.059 -0.015 0.000 0.898 103 L HN 0.071 nan 8.230 nan 0.000 0.433 104 T N -1.119 113.341 114.554 -0.156 0.000 3.072 104 T HA 0.040 4.390 4.350 0.001 0.000 0.266 104 T C 1.584 176.078 174.700 -0.342 0.000 1.127 104 T CA 0.816 62.804 62.100 -0.186 0.000 1.107 104 T CB -0.255 68.534 68.868 -0.132 0.000 0.910 104 T HN 0.506 nan 8.240 nan 0.000 0.513 105 A N 0.344 122.874 122.820 -0.483 0.000 2.235 105 A HA 0.487 4.808 4.320 0.001 0.000 0.208 105 A C 1.391 178.779 177.584 -0.328 0.000 1.172 105 A CA 0.363 51.992 52.037 -0.680 0.000 0.786 105 A CB -0.667 18.095 19.000 -0.397 0.000 0.804 105 A HN 0.545 nan 8.150 nan 0.000 0.479 106 G N -0.941 107.738 108.800 -0.202 0.000 2.667 106 G HA2 0.454 4.414 3.960 0.001 0.000 0.250 106 G HA3 0.454 4.414 3.960 0.001 0.000 0.250 106 G C 0.442 175.283 174.900 -0.097 0.000 1.212 106 G CA 0.010 45.027 45.100 -0.137 0.000 0.874 106 G HN 0.836 nan 8.290 nan 0.000 0.561 107 A N 0.761 123.522 122.820 -0.098 0.000 2.546 107 A HA 0.301 4.621 4.320 0.001 0.000 0.243 107 A C 0.997 178.529 177.584 -0.088 0.000 1.063 107 A CA -0.020 51.969 52.037 -0.081 0.000 0.757 107 A CB 0.182 19.127 19.000 -0.092 0.000 0.991 107 A HN 0.497 nan 8.150 nan 0.000 0.503 108 K N 1.502 121.865 120.400 -0.060 0.000 2.491 108 K HA 0.166 4.487 4.320 0.001 0.000 0.279 108 K C 1.356 177.899 176.600 -0.095 0.000 1.026 108 K CA 1.515 57.762 56.287 -0.068 0.000 1.070 108 K CB -0.073 32.396 32.500 -0.052 0.000 0.887 108 K HN 1.703 nan 8.250 nan 0.000 0.481 109 G N 3.973 112.694 108.800 -0.131 0.000 2.199 109 G HA2 -0.283 3.677 3.960 0.001 0.000 0.254 109 G HA3 -0.283 3.677 3.960 0.001 0.000 0.254 109 G C 0.356 175.108 174.900 -0.246 0.000 0.982 109 G CA 0.533 45.545 45.100 -0.146 0.000 0.632 109 G HN 0.619 nan 8.290 nan 0.000 0.529 110 K N 0.045 120.262 120.400 -0.306 0.000 2.792 110 K HA 0.268 4.588 4.320 0.001 0.000 0.207 110 K C 0.404 176.610 176.600 -0.657 0.000 1.103 110 K CA -0.403 55.636 56.287 -0.412 0.000 1.048 110 K CB 0.839 33.289 32.500 -0.084 0.000 0.777 110 K HN 0.255 nan 8.250 nan 0.000 0.468 111 R N 0.776 120.811 120.500 -0.775 0.000 2.295 111 R HA 0.451 4.791 4.340 0.001 0.000 0.324 111 R C -0.891 175.006 176.300 -0.671 0.000 0.968 111 R CA -0.411 55.383 56.100 -0.510 0.000 0.837 111 R CB 0.736 30.880 30.300 -0.261 0.000 1.133 111 R HN -0.080 nan 8.270 nan 0.000 0.450 112 F N 0.435 120.365 119.950 -0.035 0.000 2.603 112 F HA 0.544 5.072 4.527 0.001 0.000 0.317 112 F C -0.083 175.704 175.800 -0.022 0.000 1.066 112 F CA -0.963 57.022 58.000 -0.026 0.000 0.941 112 F CB 1.601 40.581 39.000 -0.033 0.000 1.291 112 F HN 0.310 nan 8.300 nan 0.000 0.472 113 C N 1.951 121.376 119.300 0.208 0.000 2.507 113 C HA 0.682 5.143 4.460 0.001 0.000 0.319 113 C C -0.081 174.970 174.990 0.102 0.000 1.208 113 C CA -0.919 58.171 59.018 0.120 0.000 1.619 113 C CB 1.459 29.250 27.740 0.084 0.000 2.230 113 C HN 0.629 nan 8.230 nan 0.000 0.492 114 L N 3.856 125.125 121.223 0.077 0.000 2.439 114 L HA 0.276 4.617 4.340 0.001 0.000 0.261 114 L C -1.289 175.602 176.870 0.035 0.000 1.153 114 L CA -1.195 53.673 54.840 0.047 0.000 0.808 114 L CB 0.881 42.975 42.059 0.057 0.000 1.126 114 L HN 0.477 nan 8.230 nan 0.000 0.460 115 P HA -0.170 nan 4.420 nan 0.000 0.216 115 P C 0.135 177.445 177.300 0.017 0.000 1.154 115 P CA 1.591 64.695 63.100 0.006 0.000 0.865 115 P CB 0.120 31.805 31.700 -0.024 0.000 0.789 116 N N -1.915 116.797 118.700 0.020 0.000 2.238 116 N HA 0.062 4.802 4.740 0.001 0.000 0.222 116 N C -0.109 175.422 175.510 0.035 0.000 1.133 116 N CA -0.195 52.869 53.050 0.023 0.000 0.854 116 N CB 0.081 38.578 38.487 0.017 0.000 1.041 116 N HN 0.141 nan 8.380 nan 0.000 0.510 117 S N 0.905 116.632 115.700 0.046 0.000 2.624 117 S HA 0.441 4.911 4.470 0.001 0.000 0.263 117 S C 0.216 174.851 174.600 0.059 0.000 1.287 117 S CA -0.804 57.430 58.200 0.058 0.000 0.990 117 S CB 1.166 64.408 63.200 0.069 0.000 0.950 117 S HN 0.386 nan 8.310 nan 0.000 0.561 118 R N -0.723 119.820 120.500 0.072 0.000 2.771 118 R HA 0.798 5.138 4.340 0.001 0.000 0.274 118 R C -1.929 174.425 176.300 0.091 0.000 0.987 118 R CA -1.041 55.114 56.100 0.091 0.000 0.908 118 R CB 1.402 31.774 30.300 0.121 0.000 1.213 118 R HN 0.454 nan 8.270 nan 0.000 0.468 119 V N 2.825 122.787 119.914 0.080 0.000 2.715 119 V HA 0.584 4.705 4.120 0.001 0.000 0.310 119 V C -0.340 175.737 176.094 -0.028 0.000 1.054 119 V CA -0.902 61.411 62.300 0.021 0.000 0.928 119 V CB 1.883 33.704 31.823 -0.003 0.000 1.007 119 V HN 0.805 nan 8.190 nan 0.000 0.437 120 M N 5.708 125.222 119.600 -0.144 0.000 2.324 120 M HA 0.652 5.132 4.480 0.001 0.000 0.288 120 M C -1.686 174.421 176.300 -0.322 0.000 1.097 120 M CA -0.528 54.558 55.300 -0.356 0.000 0.928 120 M CB 1.934 34.161 32.600 -0.621 0.000 1.648 120 M HN 0.795 nan 8.290 nan 0.000 0.460 121 I N 1.407 121.800 120.570 -0.295 0.000 2.740 121 I HA 0.770 4.940 4.170 0.001 0.000 0.303 121 I C -0.959 175.088 176.117 -0.115 0.000 1.044 121 I CA -0.447 60.734 61.300 -0.198 0.000 1.064 121 I CB 2.307 40.243 38.000 -0.106 0.000 1.249 121 I HN 0.956 nan 8.210 nan 0.000 0.433 122 H N 2.052 121.070 119.070 -0.087 0.000 2.954 122 H HA 0.402 4.958 4.556 0.000 0.000 0.262 122 H C -1.809 173.488 175.328 -0.051 0.000 1.515 122 H CA -1.183 54.819 56.048 -0.077 0.000 1.179 122 H CB 1.081 30.783 29.762 -0.100 0.000 1.888 122 H HN 0.775 nan 8.280 nan 0.000 0.645 123 Q N 0.401 120.207 119.800 0.011 0.000 2.204 123 Q HA 0.582 4.922 4.340 0.001 0.000 0.254 123 Q C -2.812 173.088 176.000 -0.167 0.000 0.981 123 Q CA -2.039 53.730 55.803 -0.056 0.000 0.897 123 Q CB 1.613 30.308 28.738 -0.071 0.000 1.273 123 Q HN 0.304 nan 8.270 nan 0.000 0.464 124 P HA 0.044 nan 4.420 nan 0.000 0.267 124 P C -1.139 176.078 177.300 -0.138 0.000 1.200 124 P CA 0.179 63.217 63.100 -0.103 0.000 0.772 124 P CB 0.416 32.069 31.700 -0.077 0.000 0.855 125 L N 1.635 122.790 121.223 -0.113 0.000 2.346 125 L HA 0.840 5.180 4.340 0.001 0.000 0.274 125 L C 0.789 177.632 176.870 -0.045 0.000 1.007 125 L CA -0.226 54.557 54.840 -0.094 0.000 0.818 125 L CB 2.103 44.108 42.059 -0.091 0.000 1.284 125 L HN 0.504 nan 8.230 nan 0.000 0.424 126 G N 0.320 109.103 108.800 -0.028 0.000 2.687 126 G HA2 0.777 4.737 3.960 0.001 0.000 0.291 126 G HA3 0.777 4.737 3.960 0.001 0.000 0.291 126 G C -1.485 173.424 174.900 0.015 0.000 1.420 126 G CA -0.445 44.655 45.100 -0.000 0.000 0.796 126 G HN 0.823 nan 8.290 nan 0.000 0.485 127 G N -1.593 107.232 108.800 0.041 0.000 2.752 127 G HA2 0.622 4.582 3.960 0.001 0.000 0.298 127 G HA3 0.622 4.582 3.960 0.001 0.000 0.298 127 G C -2.293 172.671 174.900 0.107 0.000 1.434 127 G CA -0.383 44.747 45.100 0.050 0.000 1.004 127 G HN 1.081 nan 8.290 nan 0.000 0.560 128 Y N 0.358 120.618 120.300 -0.067 0.000 2.625 128 Y HA 0.786 5.336 4.550 0.001 0.000 0.338 128 Y C -1.021 174.825 175.900 -0.089 0.000 1.123 128 Y CA -0.913 57.117 58.100 -0.117 0.000 1.046 128 Y CB 2.584 40.945 38.460 -0.164 0.000 1.299 128 Y HN 0.682 nan 8.280 nan 0.000 0.464 129 Q N 2.275 121.470 119.800 -1.008 0.000 2.281 129 Q HA 0.631 4.971 4.340 0.001 0.000 0.263 129 Q C -1.094 174.442 176.000 -0.773 0.000 0.989 129 Q CA -0.068 55.369 55.803 -0.610 0.000 0.852 129 Q CB 1.986 30.502 28.738 -0.369 0.000 1.337 129 Q HN 1.156 nan 8.270 nan 0.000 0.418 130 G N 2.006 110.603 108.800 -0.339 0.000 2.360 130 G HA2 0.066 4.026 3.960 0.001 0.000 0.276 130 G HA3 0.066 4.026 3.960 0.001 0.000 0.276 130 G C -1.488 173.418 174.900 0.009 0.000 1.256 130 G CA -0.841 44.168 45.100 -0.152 0.000 0.890 130 G HN 0.520 nan 8.290 nan 0.000 0.486 131 Q N -0.153 119.685 119.800 0.064 0.000 2.417 131 Q HA 0.494 4.834 4.340 0.001 0.000 0.241 131 Q C 1.643 177.698 176.000 0.093 0.000 1.008 131 Q CA 0.043 55.884 55.803 0.063 0.000 0.901 131 Q CB 1.526 30.298 28.738 0.056 0.000 1.259 131 Q HN 0.846 nan 8.270 nan 0.000 0.489 132 A N 1.664 124.521 122.820 0.062 0.000 1.917 132 A HA -0.223 4.097 4.320 0.001 0.000 0.219 132 A C 2.057 179.681 177.584 0.066 0.000 1.182 132 A CA 2.392 54.466 52.037 0.061 0.000 0.633 132 A CB -0.959 18.063 19.000 0.037 0.000 0.819 132 A HN 0.851 nan 8.150 nan 0.000 0.448 133 T N 0.258 114.846 114.554 0.057 0.000 2.720 133 T HA -0.146 4.205 4.350 0.001 0.000 0.268 133 T C 1.460 176.197 174.700 0.062 0.000 1.037 133 T CA 1.639 63.767 62.100 0.047 0.000 1.144 133 T CB -0.421 68.469 68.868 0.038 0.000 0.864 133 T HN 0.524 nan 8.240 nan 0.000 0.444 134 D N 0.704 121.172 120.400 0.113 0.000 2.149 134 D HA 0.071 4.712 4.640 0.001 0.000 0.201 134 D C 2.113 178.494 176.300 0.135 0.000 0.972 134 D CA 0.539 54.636 54.000 0.161 0.000 0.835 134 D CB -0.301 40.675 40.800 0.294 0.000 0.966 134 D HN 0.356 nan 8.370 nan 0.000 0.476 135 I N 1.199 121.888 120.570 0.197 0.000 2.264 135 I HA -0.212 3.958 4.170 0.001 0.000 0.248 135 I C 2.479 178.630 176.117 0.056 0.000 1.111 135 I CA 1.030 62.433 61.300 0.172 0.000 1.382 135 I CB -0.080 38.028 38.000 0.179 0.000 1.060 135 I HN -0.017 nan 8.210 nan 0.000 0.418 136 E N 1.322 121.544 120.200 0.037 0.000 2.106 136 E HA -0.194 4.157 4.350 0.001 0.000 0.192 136 E C 2.292 178.868 176.600 -0.040 0.000 0.984 136 E CA 1.149 57.550 56.400 0.002 0.000 0.806 136 E CB 0.039 29.740 29.700 0.003 0.000 0.750 136 E HN 0.504 nan 8.360 nan 0.000 0.458 137 I N 0.528 121.059 120.570 -0.065 0.000 2.179 137 I HA -0.272 3.898 4.170 0.001 0.000 0.242 137 I C 2.471 178.430 176.117 -0.262 0.000 1.088 137 I CA 1.065 62.270 61.300 -0.158 0.000 1.357 137 I CB -0.346 37.541 38.000 -0.188 0.000 1.051 137 I HN 0.181 nan 8.210 nan 0.000 0.409 138 H N 0.202 119.111 119.070 -0.267 0.000 2.436 138 H HA 0.047 4.603 4.556 0.001 0.000 0.294 138 H C 2.334 177.559 175.328 -0.171 0.000 1.048 138 H CA 1.299 57.166 56.048 -0.303 0.000 1.353 138 H CB 0.106 29.489 29.762 -0.631 0.000 1.414 138 H HN 0.343 nan 8.280 nan 0.000 0.536 139 A N 1.406 124.213 122.820 -0.021 0.000 1.898 139 A HA -0.168 4.152 4.320 0.001 0.000 0.216 139 A C 2.446 180.008 177.584 -0.037 0.000 1.181 139 A CA 1.340 53.369 52.037 -0.013 0.000 0.620 139 A CB -0.472 18.529 19.000 0.001 0.000 0.819 139 A HN 0.283 nan 8.150 nan 0.000 0.442 140 R N -0.310 120.156 120.500 -0.056 0.000 2.096 140 R HA -0.200 4.140 4.340 0.001 0.000 0.235 140 R C 2.061 178.318 176.300 -0.072 0.000 1.127 140 R CA 1.920 57.983 56.100 -0.060 0.000 0.968 140 R CB -0.207 30.052 30.300 -0.067 0.000 0.861 140 R HN 0.512 nan 8.270 nan 0.000 0.440 141 E N 0.797 120.937 120.200 -0.101 0.000 2.106 141 E HA -0.150 4.201 4.350 0.001 0.000 0.192 141 E C 1.806 178.363 176.600 -0.071 0.000 0.984 141 E CA 1.178 57.516 56.400 -0.103 0.000 0.806 141 E CB -0.268 29.337 29.700 -0.158 0.000 0.750 141 E HN 0.492 nan 8.360 nan 0.000 0.458 142 I N -0.144 120.393 120.570 -0.055 0.000 2.493 142 I HA -0.171 3.999 4.170 0.001 0.000 0.254 142 I C 1.715 177.806 176.117 -0.045 0.000 1.160 142 I CA 0.680 61.954 61.300 -0.043 0.000 1.445 142 I CB 0.099 38.083 38.000 -0.026 0.000 1.086 142 I HN 0.189 nan 8.210 nan 0.000 0.433 143 L N 0.374 121.573 121.223 -0.041 0.000 2.093 143 L HA -0.187 4.153 4.340 0.001 0.000 0.208 143 L C 2.455 179.303 176.870 -0.038 0.000 1.085 143 L CA 1.228 56.047 54.840 -0.036 0.000 0.755 143 L CB -0.533 41.507 42.059 -0.031 0.000 0.904 143 L HN 0.148 nan 8.230 nan 0.000 0.435 144 K N -0.400 119.974 120.400 -0.044 0.000 2.097 144 K HA -0.101 4.219 4.320 0.001 0.000 0.205 144 K C 2.066 178.637 176.600 -0.047 0.000 1.050 144 K CA 0.949 57.210 56.287 -0.043 0.000 0.938 144 K CB -0.131 32.340 32.500 -0.048 0.000 0.718 144 K HN 0.090 nan 8.250 nan 0.000 0.442 145 V N 2.051 121.931 119.914 -0.057 0.000 2.295 145 V HA -0.276 3.844 4.120 0.001 0.000 0.246 145 V C 2.390 178.440 176.094 -0.073 0.000 1.049 145 V CA 1.732 63.989 62.300 -0.071 0.000 1.024 145 V CB -0.399 31.377 31.823 -0.077 0.000 0.648 145 V HN 0.339 nan 8.190 nan 0.000 0.447 146 K N 0.209 120.574 120.400 -0.059 0.000 2.032 146 K HA -0.186 4.134 4.320 0.001 0.000 0.209 146 K C 2.139 178.720 176.600 -0.032 0.000 1.048 146 K CA 1.860 58.118 56.287 -0.048 0.000 0.927 146 K CB -0.644 31.833 32.500 -0.039 0.000 0.712 146 K HN 0.497 nan 8.250 nan 0.000 0.441 147 G N 0.864 109.648 108.800 -0.027 0.000 2.402 147 G HA2 -0.281 3.680 3.960 0.001 0.000 0.216 147 G HA3 -0.281 3.680 3.960 0.001 0.000 0.216 147 G C 1.591 176.486 174.900 -0.009 0.000 1.162 147 G CA 0.895 45.987 45.100 -0.013 0.000 0.777 147 G HN 0.280 nan 8.290 nan 0.000 0.539 148 R N -0.108 120.378 120.500 -0.022 0.000 2.092 148 R HA 0.090 4.430 4.340 0.001 0.000 0.231 148 R C 2.426 178.721 176.300 -0.009 0.000 1.119 148 R CA 1.137 57.228 56.100 -0.016 0.000 0.970 148 R CB -0.426 29.855 30.300 -0.032 0.000 0.864 148 R HN 0.238 nan 8.270 nan 0.000 0.440 149 M N 0.706 120.279 119.600 -0.046 0.000 2.175 149 M HA -0.045 4.435 4.480 0.001 0.000 0.264 149 M C 1.367 177.720 176.300 0.087 0.000 1.063 149 M CA 1.336 56.610 55.300 -0.042 0.000 1.119 149 M CB -1.078 31.422 32.600 -0.168 0.000 1.377 149 M HN 0.147 nan 8.290 nan 0.000 0.415 150 N N 0.578 119.310 118.700 0.052 0.000 2.188 150 N HA -0.115 4.626 4.740 0.001 0.000 0.184 150 N C 1.646 177.203 175.510 0.078 0.000 1.018 150 N CA 1.008 54.102 53.050 0.073 0.000 0.858 150 N CB -0.191 38.322 38.487 0.044 0.000 0.989 150 N HN 0.499 nan 8.380 nan 0.000 0.426 151 E N 0.589 120.825 120.200 0.060 0.000 2.077 151 E HA -0.078 4.272 4.350 0.001 0.000 0.193 151 E C 1.969 178.616 176.600 0.078 0.000 0.989 151 E CA 0.652 57.084 56.400 0.053 0.000 0.800 151 E CB -0.067 29.655 29.700 0.036 0.000 0.746 151 E HN 0.301 nan 8.360 nan 0.000 0.452 152 L N 0.252 121.550 121.223 0.124 0.000 2.093 152 L HA -0.149 4.192 4.340 0.001 0.000 0.208 152 L C 2.564 179.552 176.870 0.196 0.000 1.085 152 L CA 0.532 55.475 54.840 0.173 0.000 0.755 152 L CB -0.264 41.917 42.059 0.204 0.000 0.904 152 L HN 0.215 nan 8.230 nan 0.000 0.435 153 M N -0.392 119.327 119.600 0.198 0.000 2.159 153 M HA -0.146 4.334 4.480 0.001 0.000 0.263 153 M C 2.567 178.932 176.300 0.108 0.000 1.063 153 M CA 1.832 57.223 55.300 0.152 0.000 1.110 153 M CB -1.088 31.627 32.600 0.192 0.000 1.374 153 M HN 0.302 nan 8.290 nan 0.000 0.411 154 A N 0.275 123.142 122.820 0.079 0.000 1.877 154 A HA -0.168 4.153 4.320 0.001 0.000 0.216 154 A C 2.185 179.768 177.584 -0.003 0.000 1.186 154 A CA 1.417 53.471 52.037 0.028 0.000 0.620 154 A CB -0.968 18.042 19.000 0.017 0.000 0.822 154 A HN 0.430 nan 8.150 nan 0.000 0.443 155 L N -0.575 120.640 121.223 -0.013 0.000 2.012 155 L HA -0.216 4.125 4.340 0.001 0.000 0.210 155 L C 2.210 178.983 176.870 -0.162 0.000 1.073 155 L CA 2.711 57.491 54.840 -0.100 0.000 0.748 155 L CB -0.892 41.082 42.059 -0.142 0.000 0.891 155 L HN 0.548 nan 8.230 nan 0.000 0.431 156 H N -1.548 117.504 119.070 -0.031 0.000 2.436 156 H HA -0.035 4.522 4.556 0.000 0.000 0.294 156 H C 2.074 177.370 175.328 -0.053 0.000 1.048 156 H CA 1.688 57.705 56.048 -0.051 0.000 1.353 156 H CB -0.085 29.626 29.762 -0.085 0.000 1.414 156 H HN 0.575 nan 8.280 nan 0.000 0.536 157 T N -4.337 110.252 114.554 0.058 0.000 3.035 157 T HA 0.189 4.539 4.350 0.001 0.000 0.259 157 T C 1.989 176.653 174.700 -0.059 0.000 1.078 157 T CA 0.633 62.736 62.100 0.005 0.000 1.132 157 T CB 0.124 68.996 68.868 0.006 0.000 0.900 157 T HN 0.486 nan 8.240 nan 0.000 0.480 158 G N 0.868 109.630 108.800 -0.063 0.000 2.175 158 G HA2 -0.212 3.749 3.960 0.001 0.000 0.244 158 G HA3 -0.212 3.749 3.960 0.001 0.000 0.244 158 G C 0.054 174.893 174.900 -0.103 0.000 0.982 158 G CA -0.024 45.029 45.100 -0.080 0.000 0.641 158 G HN 0.629 nan 8.290 nan 0.000 0.527 159 Q N 0.930 120.648 119.800 -0.137 0.000 2.382 159 Q HA 0.528 4.868 4.340 0.001 0.000 0.229 159 Q C 1.017 176.966 176.000 -0.086 0.000 1.006 159 Q CA 0.459 56.163 55.803 -0.164 0.000 0.916 159 Q CB 1.296 29.871 28.738 -0.272 0.000 1.235 159 Q HN 0.803 nan 8.270 nan 0.000 0.512 160 S N -0.019 115.640 115.700 -0.068 0.000 2.603 160 S HA 0.085 4.555 4.470 0.001 0.000 0.268 160 S C 1.039 175.631 174.600 -0.014 0.000 1.317 160 S CA -0.637 57.541 58.200 -0.035 0.000 1.012 160 S CB 0.570 63.754 63.200 -0.028 0.000 0.926 160 S HN 0.589 nan 8.310 nan 0.000 0.539 161 L N 1.288 122.509 121.223 -0.003 0.000 2.046 161 L HA -0.007 4.334 4.340 0.001 0.000 0.208 161 L C 2.244 179.125 176.870 0.017 0.000 1.077 161 L CA 2.024 56.871 54.840 0.012 0.000 0.747 161 L CB -1.256 40.809 42.059 0.010 0.000 0.896 161 L HN 0.832 nan 8.230 nan 0.000 0.432 162 E N -0.650 119.557 120.200 0.010 0.000 2.110 162 E HA -0.273 4.077 4.350 0.001 0.000 0.193 162 E C 2.086 178.702 176.600 0.025 0.000 0.988 162 E CA 1.383 57.792 56.400 0.015 0.000 0.804 162 E CB -0.332 29.373 29.700 0.008 0.000 0.745 162 E HN 0.647 nan 8.360 nan 0.000 0.458 163 Q N 0.320 120.133 119.800 0.022 0.000 2.046 163 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 163 Q C 1.881 177.932 176.000 0.085 0.000 0.975 163 Q CA 1.293 57.120 55.803 0.039 0.000 0.836 163 Q CB -0.157 28.581 28.738 -0.001 0.000 0.896 163 Q HN 0.205 nan 8.270 nan 0.000 0.428 164 I N 1.067 121.685 120.570 0.081 0.000 2.226 164 I HA -0.240 3.930 4.170 0.001 0.000 0.245 164 I C 2.079 178.251 176.117 0.092 0.000 1.100 164 I CA 1.681 63.055 61.300 0.123 0.000 1.374 164 I CB -1.288 36.774 38.000 0.104 0.000 1.057 164 I HN 0.425 nan 8.210 nan 0.000 0.413 165 E N 0.422 120.659 120.200 0.061 0.000 2.058 165 E HA -0.225 4.125 4.350 0.001 0.000 0.194 165 E C 2.360 178.985 176.600 0.043 0.000 0.997 165 E CA 1.144 57.570 56.400 0.043 0.000 0.801 165 E CB -0.183 29.534 29.700 0.028 0.000 0.746 165 E HN 0.463 nan 8.360 nan 0.000 0.450 166 R N 0.658 121.187 120.500 0.047 0.000 2.075 166 R HA -0.112 4.228 4.340 0.001 0.000 0.232 166 R C 1.631 177.961 176.300 0.051 0.000 1.126 166 R CA 1.343 57.470 56.100 0.044 0.000 0.963 166 R CB -0.076 30.251 30.300 0.045 0.000 0.858 166 R HN 0.146 nan 8.270 nan 0.000 0.435 167 D N -0.608 119.837 120.400 0.076 0.000 2.347 167 D HA -0.067 4.573 4.640 0.001 0.000 0.215 167 D C 1.382 177.704 176.300 0.037 0.000 0.976 167 D CA 1.210 55.252 54.000 0.069 0.000 0.884 167 D CB 0.134 41.010 40.800 0.126 0.000 0.915 167 D HN 0.350 nan 8.370 nan 0.000 0.526 168 T N -2.716 111.865 114.554 0.045 0.000 3.092 168 T HA 0.123 4.473 4.350 0.001 0.000 0.258 168 T C 1.386 176.102 174.700 0.026 0.000 1.031 168 T CA -0.275 61.848 62.100 0.038 0.000 0.925 168 T CB 0.535 69.437 68.868 0.057 0.000 1.036 168 T HN -0.183 nan 8.240 nan 0.000 0.544 169 E N 1.717 121.928 120.200 0.018 0.000 2.153 169 E HA 0.053 4.404 4.350 0.001 0.000 0.194 169 E C 0.758 177.355 176.600 -0.005 0.000 0.988 169 E CA 0.864 57.266 56.400 0.003 0.000 0.811 169 E CB 0.201 29.904 29.700 0.006 0.000 0.746 169 E HN 0.609 nan 8.360 nan 0.000 0.466 170 R N 0.562 121.066 120.500 0.007 0.000 2.837 170 R HA 0.190 4.530 4.340 0.001 0.000 0.271 170 R C -0.922 175.388 176.300 0.016 0.000 0.993 170 R CA -0.888 55.217 56.100 0.008 0.000 0.931 170 R CB 1.244 31.554 30.300 0.015 0.000 1.206 170 R HN -0.114 nan 8.270 nan 0.000 0.474 171 D N 1.704 122.116 120.400 0.020 0.000 2.583 171 D HA -0.055 4.586 4.640 0.001 0.000 0.232 171 D C -0.094 176.150 176.300 -0.093 0.000 1.128 171 D CA 0.895 54.869 54.000 -0.045 0.000 0.859 171 D CB 0.512 41.268 40.800 -0.073 0.000 1.169 171 D HN 0.180 nan 8.370 nan 0.000 0.481 172 R N 2.260 122.643 120.500 -0.194 0.000 2.502 172 R HA 0.378 4.718 4.340 0.001 0.000 0.300 172 R C -1.783 174.391 176.300 -0.210 0.000 0.984 172 R CA -0.549 55.478 56.100 -0.121 0.000 0.882 172 R CB 0.258 30.500 30.300 -0.097 0.000 1.180 172 R HN 0.150 nan 8.270 nan 0.000 0.444 173 F N 4.842 124.762 119.950 -0.051 0.000 2.399 173 F HA 0.531 5.058 4.527 0.001 0.000 0.334 173 F C -0.381 175.380 175.800 -0.066 0.000 1.097 173 F CA -0.630 57.338 58.000 -0.053 0.000 1.076 173 F CB 1.266 40.248 39.000 -0.030 0.000 1.162 173 F HN 0.253 nan 8.300 nan 0.000 0.495 174 L N 2.141 123.435 121.223 0.119 0.000 2.410 174 L HA 0.462 4.802 4.340 0.001 0.000 0.270 174 L C 0.000 176.908 176.870 0.063 0.000 0.983 174 L CA -0.562 54.304 54.840 0.043 0.000 0.822 174 L CB 2.001 44.033 42.059 -0.044 0.000 1.285 174 L HN 0.656 nan 8.230 nan 0.000 0.409 175 S N 1.220 116.950 115.700 0.050 0.000 2.634 175 S HA 0.537 5.008 4.470 0.001 0.000 0.261 175 S C 1.387 176.012 174.600 0.043 0.000 1.271 175 S CA -0.031 58.195 58.200 0.044 0.000 0.985 175 S CB 1.101 64.321 63.200 0.032 0.000 0.968 175 S HN 0.748 nan 8.310 nan 0.000 0.568 176 A N 1.050 123.895 122.820 0.042 0.000 1.892 176 A HA 0.021 4.341 4.320 0.001 0.000 0.218 176 A C -0.354 177.258 177.584 0.047 0.000 1.188 176 A CA 1.747 53.812 52.037 0.046 0.000 0.631 176 A CB -2.258 16.769 19.000 0.045 0.000 0.822 176 A HN 0.743 nan 8.150 nan 0.000 0.447 177 P HA -0.100 nan 4.420 nan 0.000 0.217 177 P C 1.063 178.394 177.300 0.052 0.000 1.151 177 P CA 1.330 64.456 63.100 0.044 0.000 0.828 177 P CB -0.055 31.668 31.700 0.038 0.000 0.788 178 E N -0.391 119.839 120.200 0.051 0.000 2.150 178 E HA -0.097 4.253 4.350 0.001 0.000 0.193 178 E C 2.030 178.678 176.600 0.080 0.000 0.985 178 E CA 0.989 57.426 56.400 0.061 0.000 0.814 178 E CB -0.481 29.244 29.700 0.042 0.000 0.752 178 E HN 0.166 nan 8.360 nan 0.000 0.466 179 A N 0.948 123.805 122.820 0.061 0.000 1.930 179 A HA -0.113 4.207 4.320 0.001 0.000 0.217 179 A C 2.460 180.098 177.584 0.091 0.000 1.175 179 A CA 0.916 52.995 52.037 0.071 0.000 0.627 179 A CB -0.455 18.572 19.000 0.045 0.000 0.815 179 A HN 0.105 nan 8.150 nan 0.000 0.443 180 V N 0.219 120.174 119.914 0.069 0.000 2.307 180 V HA -0.179 3.941 4.120 0.001 0.000 0.245 180 V C 2.496 178.628 176.094 0.063 0.000 1.045 180 V CA 1.988 64.320 62.300 0.053 0.000 1.024 180 V CB -0.646 31.203 31.823 0.044 0.000 0.651 180 V HN 0.501 nan 8.190 nan 0.000 0.449 181 E N -0.776 119.473 120.200 0.080 0.000 2.153 181 E HA -0.216 4.134 4.350 0.001 0.000 0.194 181 E C 1.964 178.629 176.600 0.108 0.000 0.988 181 E CA 1.286 57.734 56.400 0.080 0.000 0.811 181 E CB -0.225 29.525 29.700 0.084 0.000 0.746 181 E HN 0.763 nan 8.360 nan 0.000 0.466 182 Y N 0.181 120.485 120.300 0.008 0.000 2.519 182 Y HA 0.082 4.632 4.550 0.000 0.000 0.287 182 Y C 1.447 177.347 175.900 0.001 0.000 1.128 182 Y CA 1.254 59.358 58.100 0.007 0.000 1.282 182 Y CB 0.466 38.933 38.460 0.012 0.000 1.027 182 Y HN 0.161 nan 8.280 nan 0.000 0.551 183 G N -0.397 108.458 108.800 0.091 0.000 2.144 183 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 183 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 183 G C 0.915 175.852 174.900 0.063 0.000 0.988 183 G CA 0.382 45.496 45.100 0.024 0.000 0.659 183 G HN 0.405 nan 8.290 nan 0.000 0.522 184 L N -0.297 121.003 121.223 0.128 0.000 2.109 184 L HA 0.255 4.596 4.340 0.001 0.000 0.207 184 L C 1.676 178.554 176.870 0.012 0.000 1.086 184 L CA 1.749 56.642 54.840 0.087 0.000 0.760 184 L CB -0.195 41.921 42.059 0.096 0.000 0.910 184 L HN 0.545 nan 8.230 nan 0.000 0.437 185 V N -6.164 113.751 119.914 0.002 0.000 3.141 185 V HA 0.383 4.503 4.120 0.001 0.000 0.312 185 V C -0.096 175.954 176.094 -0.072 0.000 1.157 185 V CA -0.865 61.401 62.300 -0.055 0.000 1.041 185 V CB 1.824 33.626 31.823 -0.035 0.000 1.071 185 V HN -0.083 nan 8.190 nan 0.000 0.441 186 D N 0.955 121.260 120.400 -0.159 0.000 2.216 186 D HA 0.173 4.813 4.640 0.001 0.000 0.208 186 D C 0.899 177.159 176.300 -0.068 0.000 0.960 186 D CA 1.709 55.623 54.000 -0.142 0.000 0.861 186 D CB 0.802 41.456 40.800 -0.243 0.000 0.985 186 D HN 0.915 nan 8.370 nan 0.000 0.493 187 S N -0.857 114.822 115.700 -0.035 0.000 2.655 187 S HA 0.490 4.960 4.470 0.001 0.000 0.266 187 S C -1.142 173.566 174.600 0.181 0.000 1.149 187 S CA -0.940 57.314 58.200 0.091 0.000 0.818 187 S CB 1.258 64.544 63.200 0.142 0.000 1.130 187 S HN -0.026 nan 8.310 nan 0.000 0.476 188 I N 1.205 121.867 120.570 0.153 0.000 2.377 188 I HA 0.405 4.575 4.170 0.001 0.000 0.293 188 I C -0.830 175.350 176.117 0.105 0.000 0.987 188 I CA -0.837 60.539 61.300 0.126 0.000 1.185 188 I CB 1.407 39.448 38.000 0.069 0.000 1.341 188 I HN 0.480 nan 8.210 nan 0.000 0.455 189 L N 5.970 127.228 121.223 0.058 0.000 2.289 189 L HA 0.393 4.733 4.340 0.001 0.000 0.285 189 L C 0.599 177.430 176.870 -0.065 0.000 1.049 189 L CA 0.068 54.882 54.840 -0.043 0.000 0.804 189 L CB 1.566 43.537 42.059 -0.147 0.000 1.195 189 L HN 0.716 nan 8.230 nan 0.000 0.428 190 T N -0.530 113.965 114.554 -0.098 0.000 3.125 190 T HA 0.170 4.520 4.350 0.001 0.000 0.252 190 T C -0.158 174.282 174.700 -0.433 0.000 0.981 190 T CA 0.172 62.128 62.100 -0.240 0.000 1.069 190 T CB 0.261 69.005 68.868 -0.206 0.000 1.091 190 T HN 0.481 nan 8.240 nan 0.000 0.460 191 H N 0.654 119.718 119.070 -0.010 0.000 2.771 191 H HA 0.614 5.171 4.556 0.001 0.000 0.361 191 H C -0.549 174.763 175.328 -0.026 0.000 1.108 191 H CA -1.064 54.976 56.048 -0.013 0.000 1.201 191 H CB 1.506 31.265 29.762 -0.006 0.000 1.681 191 H HN -0.034 nan 8.280 nan 0.000 0.534 192 R N 2.905 123.461 120.500 0.095 0.000 2.480 192 R HA -0.016 4.324 4.340 0.001 0.000 0.303 192 R C -0.046 176.271 176.300 0.029 0.000 0.985 192 R CA 0.050 56.166 56.100 0.027 0.000 1.051 192 R CB -0.449 29.860 30.300 0.014 0.000 0.935 192 R HN 0.928 nan 8.270 nan 0.000 0.410 193 N N 0.000 118.704 118.700 0.006 0.000 1.763 193 N HA 0.000 4.740 4.740 0.001 0.000 0.220 193 N CA 0.000 53.053 53.050 0.006 0.000 0.885 193 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667