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 2cmm_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.060 176.094 -0.056 0.000 1.182 1 V CA 0.000 62.306 62.300 0.011 0.000 1.235 1 V CB 0.000 31.838 31.823 0.025 0.000 1.184 2 L N 2.611 123.780 121.223 -0.089 0.000 2.325 2 L HA 0.672 5.013 4.340 0.001 0.000 0.279 2 L C 0.933 177.752 176.870 -0.086 0.000 1.054 2 L CA -0.187 54.472 54.840 -0.302 0.000 0.804 2 L CB 2.060 43.533 42.059 -0.978 0.000 1.200 2 L HN 1.023 nan 8.230 nan 0.000 0.436 3 S N 0.519 116.165 115.700 -0.091 0.000 2.600 3 S HA 0.033 4.504 4.470 0.001 0.000 0.265 3 S C 0.883 175.544 174.600 0.103 0.000 1.325 3 S CA -0.307 57.906 58.200 0.022 0.000 1.002 3 S CB 1.585 64.782 63.200 -0.005 0.000 0.921 3 S HN 0.652 nan 8.310 nan 0.000 0.554 4 E N 1.721 122.023 120.200 0.169 0.000 2.110 4 E HA -0.017 4.334 4.350 0.001 0.000 0.193 4 E C 2.042 178.749 176.600 0.179 0.000 0.988 4 E CA 1.969 58.511 56.400 0.236 0.000 0.804 4 E CB -1.188 28.599 29.700 0.144 0.000 0.745 4 E HN 0.856 nan 8.360 nan 0.000 0.458 5 G N 0.282 109.137 108.800 0.092 0.000 2.422 5 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 5 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 5 G C 1.464 176.385 174.900 0.036 0.000 1.146 5 G CA 0.778 45.910 45.100 0.055 0.000 0.769 5 G HN 0.350 nan 8.290 nan 0.000 0.547 6 E N -0.509 119.680 120.200 -0.018 0.000 2.106 6 E HA -0.111 4.240 4.350 0.001 0.000 0.192 6 E C 2.170 178.705 176.600 -0.108 0.000 0.984 6 E CA 0.535 56.870 56.400 -0.109 0.000 0.806 6 E CB -0.181 29.380 29.700 -0.232 0.000 0.750 6 E HN 0.699 nan 8.360 nan 0.000 0.458 7 W N 1.646 122.962 121.300 0.026 0.000 2.363 7 W HA -0.161 4.499 4.660 -0.001 0.000 0.296 7 W C 2.399 178.948 176.519 0.049 0.000 1.212 7 W CA 0.729 58.093 57.345 0.032 0.000 1.260 7 W CB 0.053 29.529 29.460 0.027 0.000 1.131 7 W HN 0.111 nan 8.180 nan 0.000 0.530 8 Q N -0.448 119.512 119.800 0.268 0.000 2.124 8 Q HA -0.215 4.126 4.340 0.001 0.000 0.202 8 Q C 2.132 178.243 176.000 0.185 0.000 0.977 8 Q CA 1.073 56.991 55.803 0.192 0.000 0.850 8 Q CB -0.484 28.327 28.738 0.122 0.000 0.901 8 Q HN 0.250 nan 8.270 nan 0.000 0.429 9 L N -0.290 121.018 121.223 0.142 0.000 1.994 9 L HA -0.183 4.158 4.340 0.001 0.000 0.208 9 L C 2.283 179.284 176.870 0.219 0.000 1.071 9 L CA 1.418 56.345 54.840 0.146 0.000 0.745 9 L CB -0.955 41.135 42.059 0.051 0.000 0.892 9 L HN 0.044 nan 8.230 nan 0.000 0.431 10 V N -0.730 119.297 119.914 0.188 0.000 2.252 10 V HA -0.307 3.813 4.120 0.001 0.000 0.249 10 V C 2.425 178.693 176.094 0.290 0.000 1.056 10 V CA 1.367 63.804 62.300 0.229 0.000 1.022 10 V CB -0.604 31.327 31.823 0.179 0.000 0.641 10 V HN 0.295 nan 8.190 nan 0.000 0.445 11 L N -0.523 120.871 121.223 0.284 0.000 2.156 11 L HA -0.112 4.228 4.340 0.001 0.000 0.208 11 L C 2.368 179.389 176.870 0.253 0.000 1.095 11 L CA 2.035 57.036 54.840 0.268 0.000 0.770 11 L CB -1.735 40.454 42.059 0.217 0.000 0.914 11 L HN 0.539 nan 8.230 nan 0.000 0.439 12 H N 0.038 119.197 119.070 0.147 0.000 2.357 12 H HA -0.105 4.451 4.556 0.001 0.000 0.301 12 H C 2.083 177.451 175.328 0.067 0.000 1.082 12 H CA 1.997 58.101 56.048 0.093 0.000 1.342 12 H CB 0.115 29.924 29.762 0.079 0.000 1.389 12 H HN 0.117 nan 8.280 nan 0.000 0.511 13 V N -1.705 118.220 119.914 0.020 0.000 2.453 13 V HA -0.145 3.976 4.120 0.001 0.000 0.247 13 V C 2.328 178.325 176.094 -0.163 0.000 1.048 13 V CA 1.573 63.824 62.300 -0.082 0.000 1.049 13 V CB -0.956 30.970 31.823 0.173 0.000 0.672 13 V HN 0.573 nan 8.190 nan 0.000 0.457 14 W N 1.238 122.455 121.300 -0.139 0.000 2.338 14 W HA -0.201 4.460 4.660 0.002 0.000 0.304 14 W C 2.549 178.952 176.519 -0.193 0.000 1.212 14 W CA 2.598 59.858 57.345 -0.142 0.000 1.264 14 W CB -0.275 29.152 29.460 -0.055 0.000 1.142 14 W HN 0.457 nan 8.180 nan 0.000 0.512 15 A N 0.470 123.226 122.820 -0.107 0.000 1.972 15 A HA -0.223 4.097 4.320 0.001 0.000 0.219 15 A C 1.790 179.176 177.584 -0.329 0.000 1.169 15 A CA 1.985 53.921 52.037 -0.169 0.000 0.635 15 A CB -0.582 18.360 19.000 -0.096 0.000 0.810 15 A HN 0.165 nan 8.150 nan 0.000 0.446 16 K N -0.412 119.710 120.400 -0.463 0.000 2.057 16 K HA -0.005 4.315 4.320 0.001 0.000 0.206 16 K C 1.780 178.006 176.600 -0.624 0.000 1.050 16 K CA 1.248 57.197 56.287 -0.563 0.000 0.935 16 K CB -0.669 31.261 32.500 -0.949 0.000 0.715 16 K HN 0.263 nan 8.250 nan 0.000 0.439 17 V N 1.438 120.806 119.914 -0.911 0.000 2.332 17 V HA -0.271 3.850 4.120 0.001 0.000 0.248 17 V C 1.803 177.377 176.094 -0.867 0.000 1.055 17 V CA 1.891 63.399 62.300 -1.321 0.000 1.038 17 V CB -0.463 30.346 31.823 -1.690 0.000 0.651 17 V HN 0.379 nan 8.190 nan 0.000 0.450 18 E N 0.130 119.937 120.200 -0.656 0.000 2.265 18 E HA -0.113 4.238 4.350 0.001 0.000 0.196 18 E C 2.131 178.608 176.600 -0.204 0.000 0.996 18 E CA 0.987 57.174 56.400 -0.355 0.000 0.832 18 E CB -0.232 29.339 29.700 -0.216 0.000 0.756 18 E HN 0.634 nan 8.360 nan 0.000 0.491 19 A N 0.928 123.631 122.820 -0.195 0.000 2.206 19 A HA -0.070 4.251 4.320 0.001 0.000 0.211 19 A C 0.632 178.191 177.584 -0.041 0.000 1.158 19 A CA 0.651 52.633 52.037 -0.092 0.000 0.761 19 A CB 0.405 19.360 19.000 -0.075 0.000 0.801 19 A HN 0.088 nan 8.150 nan 0.000 0.473 20 D N -1.465 118.916 120.400 -0.032 0.000 2.826 20 D HA 0.209 4.850 4.640 0.001 0.000 0.239 20 D C 0.486 176.844 176.300 0.097 0.000 1.329 20 D CA -0.207 53.827 54.000 0.056 0.000 0.854 20 D CB 0.231 41.093 40.800 0.105 0.000 1.494 20 D HN -0.146 nan 8.370 nan 0.000 0.540 21 V N 1.520 121.422 119.914 -0.019 0.000 2.379 21 V HA -0.047 4.074 4.120 0.001 0.000 0.245 21 V C 2.567 178.667 176.094 0.010 0.000 1.044 21 V CA 2.005 64.275 62.300 -0.051 0.000 1.036 21 V CB -0.471 31.312 31.823 -0.068 0.000 0.664 21 V HN 0.553 nan 8.190 nan 0.000 0.453 22 A N 0.594 123.421 122.820 0.012 0.000 1.933 22 A HA -0.069 4.251 4.320 0.001 0.000 0.218 22 A C 2.373 179.957 177.584 -0.001 0.000 1.175 22 A CA 1.878 53.921 52.037 0.010 0.000 0.628 22 A CB -1.074 17.932 19.000 0.010 0.000 0.814 22 A HN 0.523 nan 8.150 nan 0.000 0.444 23 G N -1.506 107.290 108.800 -0.007 0.000 2.403 23 G HA2 -0.155 3.806 3.960 0.001 0.000 0.216 23 G HA3 -0.155 3.806 3.960 0.001 0.000 0.216 23 G C 1.365 176.195 174.900 -0.116 0.000 1.154 23 G CA 1.158 46.215 45.100 -0.071 0.000 0.784 23 G HN 0.684 nan 8.290 nan 0.000 0.538 24 H N 0.109 119.120 119.070 -0.099 0.000 2.357 24 H HA 0.045 4.602 4.556 0.001 0.000 0.301 24 H C 2.835 178.102 175.328 -0.101 0.000 1.082 24 H CA 1.421 57.399 56.048 -0.117 0.000 1.342 24 H CB -0.211 29.447 29.762 -0.174 0.000 1.389 24 H HN 0.342 nan 8.280 nan 0.000 0.511 25 G N 0.082 108.900 108.800 0.030 0.000 2.418 25 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 25 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 25 G C 1.428 176.302 174.900 -0.042 0.000 1.158 25 G CA 0.682 45.780 45.100 -0.004 0.000 0.771 25 G HN 0.403 nan 8.290 nan 0.000 0.545 26 Q N 0.166 119.937 119.800 -0.049 0.000 2.020 26 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 26 Q C 2.317 178.253 176.000 -0.107 0.000 0.982 26 Q CA 1.415 57.170 55.803 -0.080 0.000 0.838 26 Q CB -0.189 28.506 28.738 -0.072 0.000 0.899 26 Q HN 0.307 nan 8.270 nan 0.000 0.423 27 D N 0.798 121.136 120.400 -0.103 0.000 2.116 27 D HA -0.167 4.473 4.640 0.001 0.000 0.193 27 D C 1.872 178.110 176.300 -0.105 0.000 0.998 27 D CA 1.077 55.014 54.000 -0.106 0.000 0.836 27 D CB -0.281 40.444 40.800 -0.123 0.000 0.951 27 D HN 0.217 nan 8.370 nan 0.000 0.449 28 I N 0.326 120.843 120.570 -0.088 0.000 2.127 28 I HA -0.266 3.905 4.170 0.001 0.000 0.241 28 I C 2.416 178.414 176.117 -0.198 0.000 1.075 28 I CA 0.875 62.121 61.300 -0.090 0.000 1.334 28 I CB -0.182 37.796 38.000 -0.036 0.000 1.040 28 I HN 0.001 nan 8.210 nan 0.000 0.405 29 L N 0.106 121.169 121.223 -0.267 0.000 2.056 29 L HA -0.193 4.147 4.340 0.001 0.000 0.207 29 L C 2.490 178.944 176.870 -0.693 0.000 1.078 29 L CA 1.322 55.814 54.840 -0.580 0.000 0.749 29 L CB -0.416 41.371 42.059 -0.453 0.000 0.901 29 L HN 0.206 nan 8.230 nan 0.000 0.433 30 I N -0.395 119.975 120.570 -0.333 0.000 2.226 30 I HA -0.294 3.876 4.170 0.001 0.000 0.245 30 I C 2.808 178.811 176.117 -0.190 0.000 1.100 30 I CA 0.945 62.132 61.300 -0.187 0.000 1.374 30 I CB -0.239 37.694 38.000 -0.112 0.000 1.057 30 I HN 0.211 nan 8.210 nan 0.000 0.413 31 R N 1.425 121.808 120.500 -0.195 0.000 2.096 31 R HA -0.225 4.116 4.340 0.001 0.000 0.240 31 R C 2.164 178.358 176.300 -0.177 0.000 1.139 31 R CA 1.825 57.822 56.100 -0.173 0.000 0.952 31 R CB -0.938 29.278 30.300 -0.140 0.000 0.854 31 R HN 0.312 nan 8.270 nan 0.000 0.436 32 L N -0.359 120.710 121.223 -0.256 0.000 2.046 32 L HA -0.055 4.285 4.340 0.001 0.000 0.208 32 L C 1.796 178.589 176.870 -0.129 0.000 1.077 32 L CA 1.785 56.496 54.840 -0.215 0.000 0.747 32 L CB -0.595 41.227 42.059 -0.394 0.000 0.896 32 L HN 0.157 nan 8.230 nan 0.000 0.432 33 F N -0.153 119.756 119.950 -0.068 0.000 2.259 33 F HA -0.056 4.472 4.527 0.001 0.000 0.298 33 F C 2.303 178.043 175.800 -0.100 0.000 1.088 33 F CA 0.745 58.694 58.000 -0.085 0.000 1.358 33 F CB -0.935 37.984 39.000 -0.135 0.000 1.040 33 F HN 0.061 nan 8.300 nan 0.000 0.505 34 K N 0.218 120.637 120.400 0.031 0.000 2.116 34 K HA -0.013 4.308 4.320 0.001 0.000 0.203 34 K C 2.237 178.761 176.600 -0.127 0.000 1.052 34 K CA 1.369 57.625 56.287 -0.052 0.000 0.952 34 K CB -0.888 31.561 32.500 -0.085 0.000 0.729 34 K HN 0.351 nan 8.250 nan 0.000 0.446 35 S N -0.195 115.398 115.700 -0.179 0.000 2.425 35 S HA -0.023 4.448 4.470 0.001 0.000 0.225 35 S C 0.727 174.898 174.600 -0.715 0.000 1.024 35 S CA 0.311 58.287 58.200 -0.373 0.000 0.951 35 S CB -0.146 62.867 63.200 -0.313 0.000 0.796 35 S HN 0.231 nan 8.310 nan 0.000 0.498 36 H N 1.142 120.104 119.070 -0.181 0.000 2.429 36 H HA 0.322 4.879 4.556 0.001 0.000 0.231 36 H C -2.548 172.755 175.328 -0.042 0.000 1.416 36 H CA -1.498 54.417 56.048 -0.221 0.000 1.443 36 H CB 1.309 30.795 29.762 -0.460 0.000 1.591 36 H HN 0.267 nan 8.280 nan 0.000 0.507 37 P HA -0.169 nan 4.420 nan 0.000 0.223 37 P C 1.689 179.051 177.300 0.102 0.000 1.144 37 P CA 0.971 64.114 63.100 0.073 0.000 0.783 37 P CB 0.404 32.113 31.700 0.014 0.000 0.771 38 E N 0.276 120.552 120.200 0.126 0.000 2.204 38 E HA -0.151 4.199 4.350 0.001 0.000 0.194 38 E C 1.426 178.149 176.600 0.205 0.000 0.989 38 E CA 1.897 58.400 56.400 0.171 0.000 0.824 38 E CB -1.521 28.314 29.700 0.225 0.000 0.756 38 E HN 0.297 nan 8.360 nan 0.000 0.477 39 T N -0.131 114.497 114.554 0.124 0.000 2.881 39 T HA -0.150 4.201 4.350 0.001 0.000 0.270 39 T C 1.956 176.887 174.700 0.386 0.000 1.068 39 T CA 1.071 63.183 62.100 0.020 0.000 1.131 39 T CB -0.424 68.339 68.868 -0.176 0.000 0.871 39 T HN 0.142 nan 8.240 nan 0.000 0.479 40 L N 2.056 123.438 121.223 0.266 0.000 2.265 40 L HA 0.035 4.375 4.340 0.001 0.000 0.215 40 L C 2.148 179.128 176.870 0.183 0.000 1.117 40 L CA 1.575 56.442 54.840 0.044 0.000 0.782 40 L CB -0.663 41.211 42.059 -0.308 0.000 0.914 40 L HN 0.427 nan 8.230 nan 0.000 0.441 41 E N -1.488 118.824 120.200 0.186 0.000 2.427 41 E HA -0.103 4.247 4.350 0.001 0.000 0.196 41 E C 1.480 178.179 176.600 0.164 0.000 1.028 41 E CA 0.235 56.724 56.400 0.150 0.000 0.864 41 E CB -0.103 29.671 29.700 0.123 0.000 0.813 41 E HN 0.213 nan 8.360 nan 0.000 0.514 42 K N 0.327 120.861 120.400 0.223 0.000 2.432 42 K HA 0.071 4.392 4.320 0.001 0.000 0.196 42 K C -0.394 176.103 176.600 -0.171 0.000 1.038 42 K CA 0.365 56.691 56.287 0.065 0.000 0.986 42 K CB 0.090 32.648 32.500 0.096 0.000 0.782 42 K HN 0.119 nan 8.250 nan 0.000 0.485 43 F N 0.706 120.651 119.950 -0.009 0.000 2.375 43 F HA 0.198 4.725 4.527 0.001 0.000 0.361 43 F C 1.109 176.781 175.800 -0.214 0.000 1.117 43 F CA -1.133 56.744 58.000 -0.204 0.000 1.037 43 F CB 1.403 40.206 39.000 -0.329 0.000 1.192 43 F HN -0.206 nan 8.300 nan 0.000 0.452 44 D N 0.983 121.339 120.400 -0.074 0.000 2.117 44 D HA -0.150 4.491 4.640 0.001 0.000 0.197 44 D C 2.318 178.586 176.300 -0.054 0.000 0.987 44 D CA 1.182 55.153 54.000 -0.047 0.000 0.829 44 D CB 0.122 40.890 40.800 -0.053 0.000 0.961 44 D HN 0.285 nan 8.370 nan 0.000 0.460 45 R N -0.099 120.289 120.500 -0.187 0.000 2.193 45 R HA -0.061 4.279 4.340 0.001 0.000 0.229 45 R C 0.893 177.205 176.300 0.020 0.000 1.110 45 R CA 0.902 56.890 56.100 -0.185 0.000 0.988 45 R CB -0.535 29.477 30.300 -0.479 0.000 0.871 45 R HN 0.123 nan 8.270 nan 0.000 0.458 46 F N 0.618 120.577 119.950 0.015 0.000 2.653 46 F HA 0.249 4.776 4.527 0.001 0.000 0.304 46 F C 1.235 176.904 175.800 -0.219 0.000 1.092 46 F CA -0.420 57.453 58.000 -0.212 0.000 1.279 46 F CB -0.112 38.670 39.000 -0.362 0.000 1.044 46 F HN 0.086 nan 8.300 nan 0.000 0.564 47 K N 0.403 120.874 120.400 0.119 0.000 2.281 47 K HA -0.223 4.098 4.320 0.001 0.000 0.203 47 K C 1.018 177.664 176.600 0.077 0.000 1.046 47 K CA 2.175 58.509 56.287 0.078 0.000 0.938 47 K CB -1.019 31.533 32.500 0.086 0.000 0.737 47 K HN 0.506 nan 8.250 nan 0.000 0.458 48 H N -0.964 118.128 119.070 0.036 0.000 2.539 48 H HA 0.232 4.789 4.556 0.001 0.000 0.267 48 H C -0.183 175.148 175.328 0.005 0.000 0.982 48 H CA -0.778 55.282 56.048 0.020 0.000 1.146 48 H CB 0.149 29.928 29.762 0.028 0.000 1.382 48 H HN -0.050 nan 8.280 nan 0.000 0.577 49 L N 2.071 123.099 121.223 -0.326 0.000 2.276 49 L HA 0.225 4.566 4.340 0.001 0.000 0.286 49 L C 0.196 176.960 176.870 -0.176 0.000 1.061 49 L CA -0.112 54.542 54.840 -0.309 0.000 0.807 49 L CB 1.588 43.368 42.059 -0.465 0.000 1.177 49 L HN 0.194 nan 8.230 nan 0.000 0.429 50 K N 0.607 120.938 120.400 -0.114 0.000 2.469 50 K HA 0.252 4.573 4.320 0.001 0.000 0.228 50 K C 0.548 177.105 176.600 -0.071 0.000 1.266 50 K CA 0.502 56.743 56.287 -0.077 0.000 0.775 50 K CB -0.781 31.695 32.500 -0.040 0.000 1.582 50 K HN 0.596 nan 8.250 nan 0.000 0.415 51 T N 0.005 114.526 114.554 -0.055 0.000 2.860 51 T HA 0.111 4.461 4.350 0.001 0.000 0.299 51 T C 1.228 175.894 174.700 -0.056 0.000 1.045 51 T CA -0.180 61.892 62.100 -0.047 0.000 1.071 51 T CB 1.312 70.159 68.868 -0.034 0.000 0.985 51 T HN 0.306 nan 8.240 nan 0.000 0.537 52 E N 0.876 121.048 120.200 -0.048 0.000 2.153 52 E HA -0.129 4.222 4.350 0.001 0.000 0.194 52 E C 2.316 178.886 176.600 -0.051 0.000 0.988 52 E CA 1.071 57.442 56.400 -0.049 0.000 0.811 52 E CB -0.567 29.106 29.700 -0.045 0.000 0.746 52 E HN 0.835 nan 8.360 nan 0.000 0.466 53 A N 1.021 123.815 122.820 -0.043 0.000 1.908 53 A HA -0.255 4.066 4.320 0.001 0.000 0.218 53 A C 1.937 179.498 177.584 -0.037 0.000 1.181 53 A CA 1.785 53.800 52.037 -0.036 0.000 0.627 53 A CB -0.504 18.479 19.000 -0.028 0.000 0.818 53 A HN 0.314 nan 8.150 nan 0.000 0.445 54 E N -0.819 119.356 120.200 -0.043 0.000 2.047 54 E HA -0.163 4.188 4.350 0.001 0.000 0.191 54 E C 2.149 178.705 176.600 -0.074 0.000 0.987 54 E CA 1.444 57.817 56.400 -0.045 0.000 0.799 54 E CB -0.245 29.421 29.700 -0.057 0.000 0.752 54 E HN 0.659 nan 8.360 nan 0.000 0.449 55 M N 0.508 120.048 119.600 -0.100 0.000 2.080 55 M HA -0.178 4.302 4.480 0.001 0.000 0.260 55 M C 2.269 178.511 176.300 -0.097 0.000 1.068 55 M CA 1.247 56.468 55.300 -0.131 0.000 1.109 55 M CB -0.103 32.429 32.600 -0.112 0.000 1.342 55 M HN -0.117 nan 8.290 nan 0.000 0.405 56 K N 0.177 120.536 120.400 -0.070 0.000 2.209 56 K HA -0.051 4.270 4.320 0.001 0.000 0.204 56 K C 1.713 178.288 176.600 -0.041 0.000 1.048 56 K CA 1.424 57.677 56.287 -0.056 0.000 0.940 56 K CB -0.100 32.370 32.500 -0.049 0.000 0.729 56 K HN 0.331 nan 8.250 nan 0.000 0.451 57 A N 0.455 123.257 122.820 -0.030 0.000 2.238 57 A HA 0.030 4.351 4.320 0.001 0.000 0.210 57 A C 0.995 178.582 177.584 0.005 0.000 1.179 57 A CA 0.027 52.058 52.037 -0.010 0.000 0.827 57 A CB 0.086 19.085 19.000 -0.002 0.000 0.856 57 A HN 0.138 nan 8.150 nan 0.000 0.488 58 S N -0.066 115.629 115.700 -0.007 0.000 2.531 58 S HA 0.131 4.602 4.470 0.001 0.000 0.279 58 S C 0.921 175.549 174.600 0.046 0.000 1.305 58 S CA -0.340 57.878 58.200 0.029 0.000 1.058 58 S CB 0.574 63.763 63.200 -0.018 0.000 0.899 58 S HN 0.481 nan 8.310 nan 0.000 0.493 59 E N 2.795 123.046 120.200 0.085 0.000 2.170 59 E HA -0.081 4.270 4.350 0.001 0.000 0.191 59 E C 0.857 177.541 176.600 0.140 0.000 0.981 59 E CA 0.548 57.002 56.400 0.089 0.000 0.830 59 E CB 0.075 29.823 29.700 0.080 0.000 0.775 59 E HN 0.734 nan 8.360 nan 0.000 0.470 60 D N 1.065 121.586 120.400 0.200 0.000 2.117 60 D HA -0.164 4.477 4.640 0.001 0.000 0.197 60 D C 2.134 178.670 176.300 0.394 0.000 0.987 60 D CA 0.651 54.840 54.000 0.315 0.000 0.829 60 D CB -0.095 40.969 40.800 0.439 0.000 0.961 60 D HN 0.169 nan 8.370 nan 0.000 0.460 61 L N 1.037 122.371 121.223 0.186 0.000 2.056 61 L HA -0.168 4.172 4.340 0.001 0.000 0.207 61 L C 2.424 179.337 176.870 0.071 0.000 1.078 61 L CA 1.388 56.201 54.840 -0.044 0.000 0.749 61 L CB -0.109 41.721 42.059 -0.383 0.000 0.901 61 L HN -0.099 nan 8.230 nan 0.000 0.433 62 K N -0.028 120.410 120.400 0.063 0.000 2.057 62 K HA -0.218 4.102 4.320 0.001 0.000 0.206 62 K C 2.082 178.740 176.600 0.096 0.000 1.050 62 K CA 1.531 57.850 56.287 0.054 0.000 0.935 62 K CB -0.019 32.502 32.500 0.035 0.000 0.715 62 K HN 0.292 nan 8.250 nan 0.000 0.439 63 K N -0.576 119.908 120.400 0.139 0.000 2.057 63 K HA -0.198 4.123 4.320 0.001 0.000 0.207 63 K C 2.242 178.958 176.600 0.192 0.000 1.049 63 K CA 1.691 58.066 56.287 0.146 0.000 0.931 63 K CB -0.340 32.254 32.500 0.156 0.000 0.714 63 K HN 0.289 nan 8.250 nan 0.000 0.440 64 H N 0.328 119.514 119.070 0.193 0.000 2.353 64 H HA -0.062 4.495 4.556 0.001 0.000 0.300 64 H C 2.032 177.471 175.328 0.186 0.000 1.090 64 H CA 1.886 58.078 56.048 0.240 0.000 1.327 64 H CB -0.480 29.543 29.762 0.434 0.000 1.383 64 H HN 0.271 nan 8.280 nan 0.000 0.508 65 G N -0.318 108.539 108.800 0.095 0.000 2.440 65 G HA2 -0.245 3.716 3.960 0.001 0.000 0.218 65 G HA3 -0.245 3.716 3.960 0.001 0.000 0.218 65 G C 1.829 176.726 174.900 -0.005 0.000 1.154 65 G CA 1.259 46.368 45.100 0.015 0.000 0.767 65 G HN 0.379 nan 8.290 nan 0.000 0.552 66 V N 0.861 120.785 119.914 0.018 0.000 2.270 66 V HA -0.180 3.941 4.120 0.001 0.000 0.245 66 V C 3.151 179.252 176.094 0.013 0.000 1.043 66 V CA 2.370 64.683 62.300 0.021 0.000 1.014 66 V CB -1.048 30.797 31.823 0.037 0.000 0.645 66 V HN 0.390 nan 8.190 nan 0.000 0.447 67 T N 0.152 114.703 114.554 -0.006 0.000 2.684 67 T HA -0.193 4.158 4.350 0.001 0.000 0.267 67 T C 1.949 176.626 174.700 -0.038 0.000 1.036 67 T CA 1.786 63.878 62.100 -0.012 0.000 1.148 67 T CB -0.318 68.546 68.868 -0.007 0.000 0.863 67 T HN 0.263 nan 8.240 nan 0.000 0.436 68 V N 1.463 121.297 119.914 -0.133 0.000 2.295 68 V HA -0.118 4.003 4.120 0.001 0.000 0.246 68 V C 2.486 178.601 176.094 0.035 0.000 1.049 68 V CA 1.544 63.810 62.300 -0.056 0.000 1.024 68 V CB -0.647 31.127 31.823 -0.083 0.000 0.648 68 V HN 0.450 nan 8.190 nan 0.000 0.447 69 L N -0.693 120.567 121.223 0.062 0.000 2.156 69 L HA -0.120 4.221 4.340 0.001 0.000 0.208 69 L C 2.595 179.590 176.870 0.208 0.000 1.095 69 L CA 1.586 56.527 54.840 0.169 0.000 0.770 69 L CB -0.995 41.127 42.059 0.104 0.000 0.914 69 L HN 0.348 nan 8.230 nan 0.000 0.439 70 T N 0.208 114.833 114.554 0.119 0.000 2.674 70 T HA -0.168 4.182 4.350 0.001 0.000 0.265 70 T C 2.062 176.813 174.700 0.085 0.000 1.039 70 T CA 1.488 63.654 62.100 0.109 0.000 1.150 70 T CB -0.188 68.723 68.868 0.072 0.000 0.864 70 T HN 0.437 nan 8.240 nan 0.000 0.427 71 A N 1.131 123.989 122.820 0.064 0.000 1.858 71 A HA -0.022 4.299 4.320 0.001 0.000 0.216 71 A C 2.267 179.847 177.584 -0.008 0.000 1.190 71 A CA 1.436 53.501 52.037 0.046 0.000 0.617 71 A CB -0.923 18.119 19.000 0.071 0.000 0.827 71 A HN 0.407 nan 8.150 nan 0.000 0.443 72 L N 0.052 121.247 121.223 -0.046 0.000 2.046 72 L HA -0.017 4.324 4.340 0.001 0.000 0.208 72 L C 2.424 179.083 176.870 -0.351 0.000 1.077 72 L CA 2.212 56.914 54.840 -0.230 0.000 0.747 72 L CB -0.896 41.017 42.059 -0.243 0.000 0.896 72 L HN 0.323 nan 8.230 nan 0.000 0.432 73 G N -1.125 107.547 108.800 -0.213 0.000 2.418 73 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 73 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 73 G C 1.601 176.363 174.900 -0.230 0.000 1.158 73 G CA 0.758 45.649 45.100 -0.348 0.000 0.771 73 G HN 0.613 nan 8.290 nan 0.000 0.545 74 A N 0.464 123.234 122.820 -0.083 0.000 1.933 74 A HA 0.097 4.417 4.320 0.001 0.000 0.218 74 A C 2.390 179.932 177.584 -0.070 0.000 1.175 74 A CA 1.200 53.210 52.037 -0.045 0.000 0.628 74 A CB -0.280 18.722 19.000 0.003 0.000 0.814 74 A HN 0.387 nan 8.150 nan 0.000 0.444 75 I N -0.461 120.051 120.570 -0.097 0.000 2.193 75 I HA -0.216 3.955 4.170 0.001 0.000 0.240 75 I C 2.349 178.409 176.117 -0.094 0.000 1.084 75 I CA 1.018 62.279 61.300 -0.066 0.000 1.365 75 I CB -0.308 37.644 38.000 -0.080 0.000 1.064 75 I HN 0.265 nan 8.210 nan 0.000 0.410 76 L N 0.403 121.486 121.223 -0.232 0.000 2.079 76 L HA -0.234 4.107 4.340 0.001 0.000 0.210 76 L C 2.362 179.130 176.870 -0.170 0.000 1.081 76 L CA 1.486 56.215 54.840 -0.186 0.000 0.752 76 L CB -0.575 41.203 42.059 -0.468 0.000 0.896 76 L HN 0.169 nan 8.230 nan 0.000 0.433 77 K N 0.197 120.480 120.400 -0.195 0.000 2.360 77 K HA -0.150 4.171 4.320 0.001 0.000 0.201 77 K C 1.815 178.316 176.600 -0.166 0.000 1.046 77 K CA 0.967 57.171 56.287 -0.139 0.000 0.945 77 K CB 0.009 32.461 32.500 -0.080 0.000 0.750 77 K HN 0.229 nan 8.250 nan 0.000 0.464 78 K N 0.681 120.983 120.400 -0.162 0.000 2.459 78 K HA 0.034 4.354 4.320 0.001 0.000 0.193 78 K C -0.321 176.074 176.600 -0.341 0.000 1.030 78 K CA 0.223 56.419 56.287 -0.151 0.000 1.026 78 K CB 0.163 32.646 32.500 -0.029 0.000 0.809 78 K HN -0.004 nan 8.250 nan 0.000 0.504 79 K N -0.053 119.910 120.400 -0.727 0.000 3.311 79 K HA -0.267 4.054 4.320 0.001 0.000 0.270 79 K C 0.602 176.506 176.600 -1.161 0.000 0.927 79 K CA 0.235 55.467 56.287 -1.757 0.000 0.706 79 K CB -2.093 29.452 32.500 -1.591 0.000 1.418 79 K HN 0.576 nan 8.250 nan 0.000 0.459 80 G N -0.447 107.976 108.800 -0.628 0.000 2.241 80 G HA2 -0.325 3.636 3.960 0.001 0.000 0.244 80 G HA3 -0.325 3.636 3.960 0.001 0.000 0.244 80 G C -0.075 174.200 174.900 -1.042 0.000 0.998 80 G CA 0.391 45.132 45.100 -0.599 0.000 0.621 80 G HN 0.620 nan 8.290 nan 0.000 0.519 81 H N 1.185 120.006 119.070 -0.414 0.000 2.553 81 H HA 0.457 5.013 4.556 0.000 0.000 0.222 81 H C 1.265 176.478 175.328 -0.191 0.000 1.779 81 H CA 0.298 56.175 56.048 -0.284 0.000 1.241 81 H CB -0.344 29.303 29.762 -0.192 0.000 1.647 81 H HN 0.752 nan 8.280 nan 0.000 0.523 82 H N -0.188 118.859 119.070 -0.038 0.000 2.662 82 H HA 0.082 4.639 4.556 0.002 0.000 0.268 82 H C 0.703 176.036 175.328 0.008 0.000 1.152 82 H CA -0.162 55.879 56.048 -0.010 0.000 1.072 82 H CB 0.595 30.353 29.762 -0.007 0.000 1.660 82 H HN 0.473 nan 8.280 nan 0.000 0.584 83 E N 1.863 122.155 120.200 0.152 0.000 2.070 83 E HA -0.226 4.125 4.350 0.001 0.000 0.197 83 E C 2.055 178.714 176.600 0.099 0.000 1.004 83 E CA 1.347 57.826 56.400 0.132 0.000 0.805 83 E CB -0.390 29.348 29.700 0.063 0.000 0.744 83 E HN 0.489 nan 8.360 nan 0.000 0.451 84 A N 1.608 124.475 122.820 0.078 0.000 1.877 84 A HA -0.217 4.103 4.320 0.001 0.000 0.216 84 A C 2.069 179.691 177.584 0.064 0.000 1.186 84 A CA 1.904 53.977 52.037 0.059 0.000 0.620 84 A CB -0.477 18.550 19.000 0.045 0.000 0.822 84 A HN 0.205 nan 8.150 nan 0.000 0.443 85 E N -0.670 119.576 120.200 0.076 0.000 2.152 85 E HA -0.016 4.334 4.350 0.001 0.000 0.192 85 E C 1.890 178.528 176.600 0.063 0.000 0.983 85 E CA 0.775 57.215 56.400 0.066 0.000 0.818 85 E CB -0.191 29.547 29.700 0.063 0.000 0.758 85 E HN 0.620 nan 8.360 nan 0.000 0.467 86 L N 0.389 121.651 121.223 0.065 0.000 2.209 86 L HA -0.021 4.320 4.340 0.001 0.000 0.207 86 L C 2.153 179.040 176.870 0.027 0.000 1.094 86 L CA 1.057 55.910 54.840 0.022 0.000 0.790 86 L CB -0.036 41.999 42.059 -0.041 0.000 0.932 86 L HN -0.023 nan 8.230 nan 0.000 0.447 87 K N 0.254 120.681 120.400 0.045 0.000 2.034 87 K HA -0.196 4.125 4.320 0.001 0.000 0.214 87 K C -0.639 175.994 176.600 0.054 0.000 1.051 87 K CA 2.250 58.565 56.287 0.046 0.000 0.931 87 K CB -0.964 31.563 32.500 0.045 0.000 0.715 87 K HN 0.287 nan 8.250 nan 0.000 0.446 88 P HA -0.149 nan 4.420 nan 0.000 0.217 88 P C 1.266 178.630 177.300 0.107 0.000 1.150 88 P CA 0.809 63.951 63.100 0.070 0.000 0.832 88 P CB -0.008 31.732 31.700 0.067 0.000 0.787 89 L N -0.113 121.179 121.223 0.114 0.000 2.017 89 L HA -0.059 4.281 4.340 0.001 0.000 0.208 89 L C 2.203 179.185 176.870 0.185 0.000 1.073 89 L CA 2.062 56.999 54.840 0.161 0.000 0.745 89 L CB -1.677 40.438 42.059 0.094 0.000 0.894 89 L HN -0.112 nan 8.230 nan 0.000 0.432 90 A N -0.828 122.054 122.820 0.104 0.000 1.851 90 A HA -0.273 4.048 4.320 0.001 0.000 0.216 90 A C 2.173 179.896 177.584 0.231 0.000 1.195 90 A CA 1.989 54.125 52.037 0.165 0.000 0.622 90 A CB -0.756 18.294 19.000 0.084 0.000 0.831 90 A HN 0.660 nan 8.150 nan 0.000 0.444 91 Q N 0.118 119.986 119.800 0.113 0.000 2.096 91 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 91 Q C 2.514 178.488 176.000 -0.042 0.000 0.982 91 Q CA 2.085 57.899 55.803 0.018 0.000 0.850 91 Q CB -0.357 28.385 28.738 0.007 0.000 0.901 91 Q HN 0.862 nan 8.270 nan 0.000 0.422 92 S N 0.193 115.906 115.700 0.023 0.000 2.368 92 S HA -0.192 4.278 4.470 0.001 0.000 0.225 92 S C 1.597 176.088 174.600 -0.181 0.000 1.030 92 S CA 1.353 59.503 58.200 -0.084 0.000 0.999 92 S CB -0.593 62.605 63.200 -0.004 0.000 0.844 92 S HN 0.411 nan 8.310 nan 0.000 0.459 93 H N 1.988 121.071 119.070 0.021 0.000 2.456 93 H HA 0.295 4.852 4.556 0.001 0.000 0.296 93 H C 2.311 177.475 175.328 -0.272 0.000 1.079 93 H CA 1.108 57.208 56.048 0.086 0.000 1.322 93 H CB -0.510 29.406 29.762 0.257 0.000 1.388 93 H HN 0.582 nan 8.280 nan 0.000 0.538 94 A N -0.339 122.214 122.820 -0.446 0.000 1.831 94 A HA -0.108 4.212 4.320 0.001 0.000 0.213 94 A C 2.402 179.431 177.584 -0.925 0.000 1.223 94 A CA 1.742 53.065 52.037 -1.190 0.000 0.604 94 A CB -0.819 17.501 19.000 -1.133 0.000 0.878 94 A HN 0.395 nan 8.150 nan 0.000 0.450 95 T N 0.681 114.905 114.554 -0.550 0.000 2.701 95 T HA -0.098 4.253 4.350 0.001 0.000 0.263 95 T C 1.889 176.365 174.700 -0.373 0.000 1.040 95 T CA 1.772 63.640 62.100 -0.386 0.000 1.147 95 T CB -0.229 68.492 68.868 -0.244 0.000 0.865 95 T HN 0.556 nan 8.240 nan 0.000 0.426 96 K N 0.176 120.296 120.400 -0.467 0.000 2.099 96 K HA 0.060 4.381 4.320 0.001 0.000 0.203 96 K C 2.201 178.439 176.600 -0.604 0.000 1.047 96 K CA 0.868 56.821 56.287 -0.557 0.000 0.963 96 K CB -0.118 31.936 32.500 -0.743 0.000 0.759 96 K HN 0.401 nan 8.250 nan 0.000 0.451 97 H N 0.848 119.745 119.070 -0.289 0.000 2.547 97 H HA 0.203 4.759 4.556 0.001 0.000 0.272 97 H C -0.066 175.115 175.328 -0.246 0.000 0.971 97 H CA 0.238 56.115 56.048 -0.285 0.000 1.245 97 H CB 0.301 29.828 29.762 -0.392 0.000 1.440 97 H HN -0.070 nan 8.280 nan 0.000 0.540 98 K N 0.840 121.074 120.400 -0.276 0.000 3.653 98 K HA -0.119 4.202 4.320 0.001 0.000 0.275 98 K C -1.198 175.374 176.600 -0.048 0.000 0.962 98 K CA 0.122 56.255 56.287 -0.255 0.000 0.773 98 K CB -1.294 31.156 32.500 -0.085 0.000 1.463 98 K HN 0.164 nan 8.250 nan 0.000 0.450 99 I N 1.678 122.238 120.570 -0.017 0.000 2.330 99 I HA 0.294 4.465 4.170 0.001 0.000 0.289 99 I C -1.943 174.315 176.117 0.236 0.000 1.001 99 I CA -3.089 58.266 61.300 0.092 0.000 1.193 99 I CB 0.883 39.055 38.000 0.287 0.000 1.345 99 I HN 0.021 nan 8.210 nan 0.000 0.461 100 P HA 0.230 nan 4.420 nan 0.000 0.272 100 P C 1.385 178.708 177.300 0.039 0.000 1.223 100 P CA -0.427 62.695 63.100 0.036 0.000 0.784 100 P CB 1.130 32.697 31.700 -0.222 0.000 0.923 101 I N 0.626 121.227 120.570 0.051 0.000 2.185 101 I HA -0.266 3.904 4.170 0.001 0.000 0.246 101 I C 2.043 178.086 176.117 -0.125 0.000 1.088 101 I CA 1.853 63.099 61.300 -0.090 0.000 1.347 101 I CB -1.155 36.770 38.000 -0.125 0.000 1.041 101 I HN 0.451 nan 8.210 nan 0.000 0.415 102 K N 0.892 121.188 120.400 -0.172 0.000 2.107 102 K HA -0.239 4.082 4.320 0.001 0.000 0.211 102 K C 2.062 178.349 176.600 -0.521 0.000 1.049 102 K CA 1.694 57.773 56.287 -0.347 0.000 0.927 102 K CB -0.689 31.632 32.500 -0.297 0.000 0.714 102 K HN 0.235 nan 8.250 nan 0.000 0.452 103 Y N -0.102 119.951 120.300 -0.413 0.000 2.256 103 Y HA -0.133 4.418 4.550 0.001 0.000 0.288 103 Y C 1.937 177.796 175.900 -0.068 0.000 1.155 103 Y CA 0.670 58.647 58.100 -0.205 0.000 1.203 103 Y CB -0.494 38.014 38.460 0.081 0.000 0.980 103 Y HN -0.026 nan 8.280 nan 0.000 0.530 104 L N -0.133 121.141 121.223 0.085 0.000 2.109 104 L HA -0.127 4.213 4.340 0.001 0.000 0.207 104 L C 2.146 179.051 176.870 0.057 0.000 1.086 104 L CA 1.429 56.325 54.840 0.093 0.000 0.760 104 L CB -0.859 41.200 42.059 0.001 0.000 0.910 104 L HN 0.190 nan 8.230 nan 0.000 0.437 105 E N -1.011 119.144 120.200 -0.074 0.000 2.072 105 E HA -0.178 4.172 4.350 0.001 0.000 0.191 105 E C 2.189 178.849 176.600 0.100 0.000 0.985 105 E CA 0.950 57.336 56.400 -0.023 0.000 0.801 105 E CB -0.219 29.417 29.700 -0.106 0.000 0.750 105 E HN 0.292 nan 8.360 nan 0.000 0.452 106 F N 1.064 121.002 119.950 -0.020 0.000 2.095 106 F HA -0.163 4.365 4.527 0.001 0.000 0.298 106 F C 2.345 178.147 175.800 0.003 0.000 1.104 106 F CA 0.614 58.543 58.000 -0.119 0.000 1.232 106 F CB -0.868 37.912 39.000 -0.366 0.000 0.987 106 F HN 0.005 nan 8.300 nan 0.000 0.475 107 I N -0.932 119.777 120.570 0.232 0.000 2.546 107 I HA -0.232 3.939 4.170 0.001 0.000 0.255 107 I C 2.209 178.410 176.117 0.140 0.000 1.163 107 I CA 0.730 62.128 61.300 0.163 0.000 1.457 107 I CB -0.198 37.909 38.000 0.178 0.000 1.092 107 I HN 0.012 nan 8.210 nan 0.000 0.434 108 S N 0.624 116.416 115.700 0.154 0.000 2.356 108 S HA -0.207 4.264 4.470 0.001 0.000 0.223 108 S C 1.718 176.404 174.600 0.142 0.000 1.032 108 S CA 1.498 59.778 58.200 0.133 0.000 1.005 108 S CB -0.260 63.023 63.200 0.138 0.000 0.867 108 S HN 0.519 nan 8.310 nan 0.000 0.449 109 E N 1.420 121.720 120.200 0.166 0.000 2.085 109 E HA -0.139 4.212 4.350 0.001 0.000 0.194 109 E C 2.382 179.079 176.600 0.163 0.000 0.994 109 E CA 1.046 57.550 56.400 0.172 0.000 0.801 109 E CB -0.302 29.516 29.700 0.196 0.000 0.743 109 E HN 0.505 nan 8.360 nan 0.000 0.453 110 A N 1.307 124.209 122.820 0.137 0.000 1.883 110 A HA -0.205 4.116 4.320 0.001 0.000 0.217 110 A C 2.209 179.857 177.584 0.107 0.000 1.186 110 A CA 1.309 53.403 52.037 0.095 0.000 0.624 110 A CB -0.656 18.362 19.000 0.030 0.000 0.822 110 A HN 0.150 nan 8.150 nan 0.000 0.444 111 I N -0.598 120.028 120.570 0.094 0.000 2.226 111 I HA -0.247 3.924 4.170 0.001 0.000 0.245 111 I C 2.307 178.454 176.117 0.051 0.000 1.100 111 I CA 1.227 62.572 61.300 0.075 0.000 1.374 111 I CB -0.267 37.788 38.000 0.091 0.000 1.057 111 I HN 0.307 nan 8.210 nan 0.000 0.413 112 I N 0.033 120.670 120.570 0.112 0.000 2.226 112 I HA -0.367 3.804 4.170 0.001 0.000 0.245 112 I C 2.644 178.831 176.117 0.116 0.000 1.100 112 I CA 1.704 63.099 61.300 0.157 0.000 1.374 112 I CB -0.468 37.690 38.000 0.262 0.000 1.057 112 I HN 0.303 nan 8.210 nan 0.000 0.413 113 H N 0.369 119.486 119.070 0.078 0.000 2.293 113 H HA -0.155 4.402 4.556 0.001 0.000 0.300 113 H C 2.155 177.503 175.328 0.032 0.000 1.082 113 H CA 2.230 58.321 56.048 0.073 0.000 1.308 113 H CB -0.113 29.673 29.762 0.040 0.000 1.375 113 H HN 0.048 nan 8.280 nan 0.000 0.495 114 V N 0.863 120.826 119.914 0.081 0.000 2.343 114 V HA -0.255 3.865 4.120 0.001 0.000 0.247 114 V C 2.712 178.699 176.094 -0.178 0.000 1.051 114 V CA 1.806 64.098 62.300 -0.013 0.000 1.036 114 V CB -0.634 31.203 31.823 0.025 0.000 0.654 114 V HN 0.441 nan 8.190 nan 0.000 0.451 115 L N -0.634 120.425 121.223 -0.272 0.000 2.046 115 L HA -0.227 4.114 4.340 0.001 0.000 0.208 115 L C 2.596 179.206 176.870 -0.433 0.000 1.077 115 L CA 2.140 56.687 54.840 -0.488 0.000 0.747 115 L CB -0.775 40.630 42.059 -1.090 0.000 0.896 115 L HN 0.452 nan 8.230 nan 0.000 0.432 116 H N -0.238 118.606 119.070 -0.377 0.000 2.321 116 H HA -0.128 4.429 4.556 0.001 0.000 0.300 116 H C 2.431 177.674 175.328 -0.141 0.000 1.087 116 H CA 1.916 57.954 56.048 -0.017 0.000 1.319 116 H CB 0.137 29.935 29.762 0.059 0.000 1.379 116 H HN 0.142 nan 8.280 nan 0.000 0.501 117 S N 0.130 115.648 115.700 -0.303 0.000 2.356 117 S HA -0.114 4.357 4.470 0.001 0.000 0.223 117 S C 2.098 176.512 174.600 -0.310 0.000 1.032 117 S CA 1.406 59.433 58.200 -0.287 0.000 1.005 117 S CB -0.083 62.981 63.200 -0.226 0.000 0.867 117 S HN 0.460 nan 8.310 nan 0.000 0.449 118 R N 0.092 120.362 120.500 -0.383 0.000 2.093 118 R HA 0.074 4.415 4.340 0.001 0.000 0.224 118 R C 0.326 176.119 176.300 -0.846 0.000 1.101 118 R CA 0.900 56.641 56.100 -0.598 0.000 0.979 118 R CB -0.047 29.813 30.300 -0.734 0.000 0.877 118 R HN 0.435 nan 8.270 nan 0.000 0.441 119 H N -0.540 118.457 119.070 -0.122 0.000 2.551 119 H HA 0.200 4.757 4.556 0.001 0.000 0.238 119 H C -1.976 173.346 175.328 -0.011 0.000 1.345 119 H CA -1.948 54.067 56.048 -0.055 0.000 1.105 119 H CB 0.974 30.717 29.762 -0.031 0.000 1.805 119 H HN 0.082 nan 8.280 nan 0.000 0.553 120 P HA -0.111 nan 4.420 nan 0.000 0.216 120 P C 1.892 179.211 177.300 0.032 0.000 1.150 120 P CA 1.269 64.300 63.100 -0.114 0.000 0.837 120 P CB -0.004 31.530 31.700 -0.276 0.000 0.786 121 G N -0.647 108.185 108.800 0.053 0.000 2.471 121 G HA2 -0.190 3.771 3.960 0.001 0.000 0.219 121 G HA3 -0.190 3.771 3.960 0.001 0.000 0.219 121 G C 1.267 176.239 174.900 0.119 0.000 1.125 121 G CA 0.637 45.782 45.100 0.074 0.000 0.775 121 G HN 0.197 nan 8.290 nan 0.000 0.548 122 D N -1.130 119.378 120.400 0.180 0.000 2.380 122 D HA 0.091 4.732 4.640 0.001 0.000 0.212 122 D C -0.067 176.413 176.300 0.300 0.000 1.021 122 D CA -0.174 53.972 54.000 0.243 0.000 0.884 122 D CB 0.295 41.230 40.800 0.226 0.000 1.001 122 D HN 0.199 nan 8.370 nan 0.000 0.506 123 F N 1.644 121.652 119.950 0.097 0.000 2.461 123 F HA 0.437 4.965 4.527 0.002 0.000 0.321 123 F C 0.913 176.796 175.800 0.139 0.000 1.203 123 F CA -0.753 57.319 58.000 0.119 0.000 1.238 123 F CB 0.291 39.370 39.000 0.133 0.000 1.528 123 F HN -0.258 nan 8.300 nan 0.000 0.554 124 G N 0.598 109.370 108.800 -0.046 0.000 2.509 124 G HA2 0.387 4.347 3.960 0.001 0.000 0.269 124 G HA3 0.387 4.347 3.960 0.001 0.000 0.269 124 G C 1.039 175.836 174.900 -0.172 0.000 1.416 124 G CA 0.016 45.089 45.100 -0.044 0.000 1.052 124 G HN 0.504 nan 8.290 nan 0.000 0.542 125 A N -0.685 122.071 122.820 -0.107 0.000 1.877 125 A HA -0.036 4.284 4.320 0.001 0.000 0.216 125 A C 2.022 179.509 177.584 -0.160 0.000 1.186 125 A CA 2.285 54.248 52.037 -0.124 0.000 0.620 125 A CB -0.586 18.371 19.000 -0.072 0.000 0.822 125 A HN 0.496 nan 8.150 nan 0.000 0.443 126 D N 0.177 120.499 120.400 -0.129 0.000 2.084 126 D HA -0.075 4.565 4.640 0.001 0.000 0.194 126 D C 2.284 178.481 176.300 -0.171 0.000 0.990 126 D CA 1.781 55.710 54.000 -0.119 0.000 0.826 126 D CB -0.593 40.160 40.800 -0.077 0.000 0.971 126 D HN 0.399 nan 8.370 nan 0.000 0.453 127 A N 0.780 123.470 122.820 -0.218 0.000 1.902 127 A HA -0.248 4.073 4.320 0.001 0.000 0.217 127 A C 2.115 179.375 177.584 -0.540 0.000 1.181 127 A CA 1.697 53.560 52.037 -0.289 0.000 0.623 127 A CB -0.717 18.160 19.000 -0.206 0.000 0.818 127 A HN 0.273 nan 8.150 nan 0.000 0.443 128 Q N -0.651 118.665 119.800 -0.807 0.000 2.124 128 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 128 Q C 2.180 178.043 176.000 -0.228 0.000 0.977 128 Q CA 1.153 56.561 55.803 -0.657 0.000 0.850 128 Q CB -0.472 28.002 28.738 -0.441 0.000 0.901 128 Q HN 0.672 nan 8.270 nan 0.000 0.429 129 G N 1.028 109.712 108.800 -0.193 0.000 2.421 129 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 129 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 129 G C 1.528 176.356 174.900 -0.120 0.000 1.171 129 G CA 0.856 45.883 45.100 -0.122 0.000 0.775 129 G HN 0.423 nan 8.290 nan 0.000 0.543 130 A N 0.090 122.823 122.820 -0.145 0.000 1.930 130 A HA 0.077 4.398 4.320 0.001 0.000 0.217 130 A C 2.311 179.803 177.584 -0.153 0.000 1.175 130 A CA 2.146 54.076 52.037 -0.178 0.000 0.627 130 A CB -0.330 18.571 19.000 -0.165 0.000 0.815 130 A HN 0.402 nan 8.150 nan 0.000 0.443 131 M N 0.488 120.066 119.600 -0.037 0.000 2.132 131 M HA -0.102 4.379 4.480 0.001 0.000 0.263 131 M C 1.789 178.111 176.300 0.037 0.000 1.065 131 M CA 1.950 57.293 55.300 0.073 0.000 1.122 131 M CB -0.723 32.079 32.600 0.338 0.000 1.365 131 M HN 0.550 nan 8.290 nan 0.000 0.411 132 N N 0.022 118.740 118.700 0.030 0.000 2.069 132 N HA -0.218 4.522 4.740 0.001 0.000 0.191 132 N C 1.568 177.074 175.510 -0.008 0.000 1.031 132 N CA 1.704 54.771 53.050 0.029 0.000 0.852 132 N CB -0.016 38.480 38.487 0.016 0.000 1.018 132 N HN 0.467 nan 8.380 nan 0.000 0.423 133 K N 0.447 120.808 120.400 -0.065 0.000 2.097 133 K HA -0.033 4.288 4.320 0.001 0.000 0.206 133 K C 2.160 178.698 176.600 -0.103 0.000 1.049 133 K CA 1.160 57.390 56.287 -0.095 0.000 0.933 133 K CB -0.124 32.274 32.500 -0.169 0.000 0.717 133 K HN 0.190 nan 8.250 nan 0.000 0.442 134 A N 1.306 124.030 122.820 -0.159 0.000 1.902 134 A HA -0.126 4.195 4.320 0.001 0.000 0.217 134 A C 2.101 179.719 177.584 0.057 0.000 1.181 134 A CA 1.284 53.258 52.037 -0.104 0.000 0.623 134 A CB -0.595 18.298 19.000 -0.178 0.000 0.818 134 A HN 0.153 nan 8.150 nan 0.000 0.443 135 L N -0.265 120.985 121.223 0.045 0.000 2.109 135 L HA -0.176 4.164 4.340 0.001 0.000 0.207 135 L C 2.671 179.656 176.870 0.191 0.000 1.086 135 L CA 1.581 56.491 54.840 0.117 0.000 0.760 135 L CB -0.604 41.497 42.059 0.070 0.000 0.910 135 L HN 0.715 nan 8.230 nan 0.000 0.437 136 E N 0.434 120.694 120.200 0.100 0.000 2.107 136 E HA -0.252 4.098 4.350 0.001 0.000 0.191 136 E C 2.213 178.858 176.600 0.076 0.000 0.982 136 E CA 0.952 57.396 56.400 0.073 0.000 0.809 136 E CB -0.445 29.277 29.700 0.037 0.000 0.756 136 E HN 0.281 nan 8.360 nan 0.000 0.459 137 L N 0.942 122.227 121.223 0.104 0.000 2.012 137 L HA -0.108 4.233 4.340 0.001 0.000 0.210 137 L C 2.275 179.237 176.870 0.153 0.000 1.073 137 L CA 1.859 56.782 54.840 0.140 0.000 0.748 137 L CB -0.842 41.340 42.059 0.205 0.000 0.891 137 L HN 0.279 nan 8.230 nan 0.000 0.431 138 F N 0.610 120.561 119.950 0.003 0.000 2.065 138 F HA -0.286 4.242 4.527 0.001 0.000 0.298 138 F C 2.546 178.273 175.800 -0.121 0.000 1.112 138 F CA 2.136 60.059 58.000 -0.128 0.000 1.212 138 F CB -0.402 38.519 39.000 -0.131 0.000 0.975 138 F HN 0.042 nan 8.300 nan 0.000 0.476 139 R N 0.347 120.707 120.500 -0.234 0.000 2.073 139 R HA -0.167 4.174 4.340 0.001 0.000 0.234 139 R C 2.460 178.587 176.300 -0.288 0.000 1.134 139 R CA 1.595 57.488 56.100 -0.346 0.000 0.952 139 R CB -0.585 29.642 30.300 -0.122 0.000 0.850 139 R HN 0.320 nan 8.270 nan 0.000 0.433 140 K N 0.823 121.135 120.400 -0.148 0.000 2.063 140 K HA -0.198 4.122 4.320 0.001 0.000 0.208 140 K C 1.253 177.784 176.600 -0.115 0.000 1.048 140 K CA 1.961 58.188 56.287 -0.100 0.000 0.928 140 K CB -0.011 32.470 32.500 -0.032 0.000 0.713 140 K HN 0.053 nan 8.250 nan 0.000 0.442 141 D N 0.544 120.876 120.400 -0.114 0.000 2.149 141 D HA -0.080 4.561 4.640 0.001 0.000 0.201 141 D C 1.930 178.123 176.300 -0.178 0.000 0.972 141 D CA 0.808 54.761 54.000 -0.079 0.000 0.835 141 D CB -0.044 40.786 40.800 0.050 0.000 0.966 141 D HN 0.275 nan 8.370 nan 0.000 0.476 142 I N 0.964 121.316 120.570 -0.363 0.000 2.202 142 I HA -0.244 3.926 4.170 0.001 0.000 0.242 142 I C 2.421 178.282 176.117 -0.427 0.000 1.091 142 I CA 0.976 62.005 61.300 -0.452 0.000 1.368 142 I CB -0.238 37.331 38.000 -0.718 0.000 1.058 142 I HN -0.070 nan 8.210 nan 0.000 0.410 143 A N 0.848 123.428 122.820 -0.400 0.000 1.940 143 A HA -0.206 4.115 4.320 0.001 0.000 0.219 143 A C 2.547 180.081 177.584 -0.083 0.000 1.176 143 A CA 1.943 53.817 52.037 -0.271 0.000 0.631 143 A CB -0.821 18.059 19.000 -0.200 0.000 0.814 143 A HN 0.455 nan 8.150 nan 0.000 0.446 144 A N -0.119 122.662 122.820 -0.065 0.000 1.883 144 A HA -0.180 4.141 4.320 0.001 0.000 0.217 144 A C 2.074 179.681 177.584 0.038 0.000 1.186 144 A CA 1.911 53.944 52.037 -0.006 0.000 0.624 144 A CB -0.358 18.637 19.000 -0.010 0.000 0.822 144 A HN 0.386 nan 8.150 nan 0.000 0.444 145 K N -1.025 119.400 120.400 0.043 0.000 2.097 145 K HA -0.109 4.211 4.320 0.001 0.000 0.205 145 K C 1.798 178.522 176.600 0.206 0.000 1.050 145 K CA 1.201 57.549 56.287 0.102 0.000 0.938 145 K CB -0.776 31.782 32.500 0.097 0.000 0.718 145 K HN 0.578 nan 8.250 nan 0.000 0.442 146 Y N 1.974 122.291 120.300 0.029 0.000 2.128 146 Y HA -0.221 4.330 4.550 0.001 0.000 0.284 146 Y C 2.288 178.239 175.900 0.085 0.000 1.154 146 Y CA 1.201 59.363 58.100 0.103 0.000 1.149 146 Y CB -0.527 38.029 38.460 0.160 0.000 0.976 146 Y HN -0.038 nan 8.280 nan 0.000 0.505 147 K N 0.360 120.884 120.400 0.207 0.000 2.044 147 K HA -0.240 4.081 4.320 0.001 0.000 0.210 147 K C 2.080 178.723 176.600 0.071 0.000 1.049 147 K CA 1.891 58.238 56.287 0.100 0.000 0.927 147 K CB -0.566 31.968 32.500 0.058 0.000 0.713 147 K HN 0.519 nan 8.250 nan 0.000 0.443 148 E N 0.174 120.417 120.200 0.072 0.000 2.153 148 E HA -0.157 4.194 4.350 0.001 0.000 0.194 148 E C 1.478 178.105 176.600 0.044 0.000 0.988 148 E CA 0.952 57.381 56.400 0.049 0.000 0.811 148 E CB -0.016 29.710 29.700 0.044 0.000 0.746 148 E HN 0.256 nan 8.360 nan 0.000 0.466 149 L N -0.791 120.469 121.223 0.062 0.000 2.509 149 L HA 0.223 4.564 4.340 0.001 0.000 0.222 149 L C 1.635 178.533 176.870 0.048 0.000 1.123 149 L CA 0.459 55.323 54.840 0.041 0.000 0.856 149 L CB 0.191 42.262 42.059 0.020 0.000 0.985 149 L HN 0.465 nan 8.230 nan 0.000 0.456 150 G N -0.607 108.226 108.800 0.056 0.000 2.157 150 G HA2 -0.365 3.596 3.960 0.001 0.000 0.248 150 G HA3 -0.365 3.596 3.960 0.001 0.000 0.248 150 G C 0.058 174.969 174.900 0.019 0.000 0.979 150 G CA -0.157 44.959 45.100 0.026 0.000 0.650 150 G HN 0.303 nan 8.290 nan 0.000 0.529 151 Y N 2.774 123.036 120.300 -0.063 0.000 2.486 151 Y HA 0.541 5.091 4.550 0.001 0.000 0.348 151 Y C 1.182 177.053 175.900 -0.048 0.000 1.000 151 Y CA -0.352 57.672 58.100 -0.126 0.000 1.253 151 Y CB 0.594 38.867 38.460 -0.312 0.000 1.140 151 Y HN 0.220 nan 8.280 nan 0.000 0.526 152 Q N 4.139 123.484 119.800 -0.759 0.000 1.988 152 Q HA 0.519 4.860 4.340 0.001 0.000 0.651 152 Q C 0.682 176.177 176.000 -0.843 0.000 0.977 152 Q CA 0.850 56.320 55.803 -0.555 0.000 0.748 152 Q CB -0.600 27.915 28.738 -0.373 0.000 3.195 152 Q HN 0.972 nan 8.270 nan 0.000 0.286 153 G N 0.000 108.410 108.800 -0.649 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 153 G CA 0.000 44.851 45.100 -0.415 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925