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 1dxc_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIY IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVRVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.287 176.300 -0.022 0.000 1.140 0 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 0 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 1 V N 3.633 123.537 119.914 -0.017 0.000 2.508 1 V HA 0.420 4.540 4.120 -0.001 0.000 0.281 1 V C -0.302 175.767 176.094 -0.042 0.000 1.041 1 V CA -0.280 62.019 62.300 -0.002 0.000 1.016 1 V CB 1.028 32.859 31.823 0.012 0.000 0.984 1 V HN 0.384 nan 8.190 nan 0.000 0.478 2 L N 6.484 127.660 121.223 -0.079 0.000 2.395 2 L HA 0.421 4.760 4.340 -0.001 0.000 0.269 2 L C 0.799 177.599 176.870 -0.117 0.000 1.133 2 L CA 0.765 55.426 54.840 -0.297 0.000 0.812 2 L CB 1.536 42.984 42.059 -1.019 0.000 1.125 2 L HN 0.891 nan 8.230 nan 0.000 0.452 3 S N 0.439 116.063 115.700 -0.126 0.000 2.614 3 S HA 0.168 4.637 4.470 -0.001 0.000 0.265 3 S C 0.963 175.622 174.600 0.099 0.000 1.303 3 S CA -0.308 57.895 58.200 0.005 0.000 1.000 3 S CB 0.985 64.176 63.200 -0.014 0.000 0.935 3 S HN 0.633 nan 8.310 nan 0.000 0.551 4 E N 1.796 122.105 120.200 0.181 0.000 2.085 4 E HA -0.049 4.301 4.350 -0.001 0.000 0.194 4 E C 2.050 178.755 176.600 0.175 0.000 0.994 4 E CA 1.990 58.535 56.400 0.242 0.000 0.801 4 E CB -1.208 28.586 29.700 0.157 0.000 0.743 4 E HN 0.855 nan 8.360 nan 0.000 0.453 5 G N 0.253 109.104 108.800 0.084 0.000 2.440 5 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 5 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 5 G C 1.467 176.383 174.900 0.028 0.000 1.154 5 G CA 0.994 46.121 45.100 0.046 0.000 0.767 5 G HN 0.395 nan 8.290 nan 0.000 0.552 6 E N -0.411 119.765 120.200 -0.041 0.000 2.077 6 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 6 E C 2.228 178.766 176.600 -0.103 0.000 0.989 6 E CA 0.881 57.199 56.400 -0.136 0.000 0.800 6 E CB -0.223 29.308 29.700 -0.281 0.000 0.746 6 E HN 0.726 nan 8.360 nan 0.000 0.452 7 W N 1.217 122.537 121.300 0.034 0.000 2.358 7 W HA -0.182 4.477 4.660 -0.001 0.000 0.303 7 W C 2.538 179.105 176.519 0.080 0.000 1.208 7 W CA 0.292 57.664 57.345 0.044 0.000 1.274 7 W CB 0.022 29.502 29.460 0.033 0.000 1.138 7 W HN 0.062 nan 8.180 nan 0.000 0.515 8 Q N 0.257 120.243 119.800 0.311 0.000 2.167 8 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 8 Q C 2.185 178.374 176.000 0.315 0.000 0.970 8 Q CA 1.215 57.210 55.803 0.320 0.000 0.855 8 Q CB -0.846 28.031 28.738 0.231 0.000 0.911 8 Q HN 0.470 nan 8.270 nan 0.000 0.438 9 L N -0.400 120.923 121.223 0.166 0.000 2.093 9 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 9 L C 2.388 179.388 176.870 0.216 0.000 1.085 9 L CA 0.643 55.566 54.840 0.138 0.000 0.755 9 L CB -0.520 41.562 42.059 0.040 0.000 0.904 9 L HN 0.017 nan 8.230 nan 0.000 0.435 10 V N 0.273 120.313 119.914 0.209 0.000 2.295 10 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 10 V C 2.361 178.632 176.094 0.295 0.000 1.049 10 V CA 1.765 64.216 62.300 0.252 0.000 1.024 10 V CB -0.385 31.578 31.823 0.234 0.000 0.648 10 V HN 0.355 nan 8.190 nan 0.000 0.447 11 L N -1.117 120.274 121.223 0.281 0.000 2.141 11 L HA -0.135 4.204 4.340 -0.001 0.000 0.209 11 L C 2.553 179.499 176.870 0.128 0.000 1.094 11 L CA 1.271 56.233 54.840 0.203 0.000 0.763 11 L CB -0.785 41.350 42.059 0.127 0.000 0.908 11 L HN 0.447 nan 8.230 nan 0.000 0.437 12 H N -1.307 117.844 119.070 0.136 0.000 2.428 12 H HA -0.090 4.465 4.556 -0.001 0.000 0.296 12 H C 2.322 177.685 175.328 0.058 0.000 1.062 12 H CA 1.517 57.615 56.048 0.085 0.000 1.350 12 H CB 0.365 30.170 29.762 0.071 0.000 1.403 12 H HN 0.159 nan 8.280 nan 0.000 0.533 13 V N 0.468 120.504 119.914 0.203 0.000 2.591 13 V HA -0.163 3.957 4.120 -0.001 0.000 0.249 13 V C 2.099 178.159 176.094 -0.058 0.000 1.053 13 V CA 0.927 63.268 62.300 0.068 0.000 1.068 13 V CB -0.420 31.526 31.823 0.205 0.000 0.689 13 V HN 0.531 nan 8.190 nan 0.000 0.462 14 W N 0.444 121.690 121.300 -0.090 0.000 2.374 14 W HA -0.177 4.483 4.660 -0.001 0.000 0.288 14 W C 2.313 178.723 176.519 -0.182 0.000 1.218 14 W CA 1.562 58.825 57.345 -0.137 0.000 1.245 14 W CB -0.237 29.180 29.460 -0.072 0.000 1.126 14 W HN 0.416 nan 8.180 nan 0.000 0.545 15 A N 0.626 123.408 122.820 -0.064 0.000 1.978 15 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 15 A C 1.931 179.368 177.584 -0.244 0.000 1.170 15 A CA 1.617 53.571 52.037 -0.139 0.000 0.636 15 A CB -0.494 18.435 19.000 -0.120 0.000 0.810 15 A HN 0.067 nan 8.150 nan 0.000 0.448 16 K N -0.411 119.778 120.400 -0.351 0.000 2.116 16 K HA 0.056 4.376 4.320 -0.001 0.000 0.203 16 K C 1.925 178.184 176.600 -0.569 0.000 1.052 16 K CA 1.054 57.076 56.287 -0.441 0.000 0.952 16 K CB -1.087 30.981 32.500 -0.720 0.000 0.729 16 K HN 0.329 nan 8.250 nan 0.000 0.446 17 V N 2.142 121.522 119.914 -0.891 0.000 2.332 17 V HA -0.229 3.891 4.120 -0.001 0.000 0.248 17 V C 1.887 177.452 176.094 -0.881 0.000 1.055 17 V CA 1.791 63.270 62.300 -1.370 0.000 1.038 17 V CB -0.487 30.336 31.823 -1.667 0.000 0.651 17 V HN 0.391 nan 8.190 nan 0.000 0.450 18 E N -0.098 119.736 120.200 -0.610 0.000 2.478 18 E HA -0.041 4.309 4.350 -0.001 0.000 0.198 18 E C 2.176 178.663 176.600 -0.189 0.000 1.046 18 E CA 0.701 56.905 56.400 -0.327 0.000 0.870 18 E CB -0.200 29.379 29.700 -0.201 0.000 0.818 18 E HN 0.636 nan 8.360 nan 0.000 0.527 19 A N 1.500 124.217 122.820 -0.172 0.000 1.972 19 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 19 A C 1.091 178.659 177.584 -0.027 0.000 1.169 19 A CA 1.350 53.347 52.037 -0.066 0.000 0.635 19 A CB 0.235 19.224 19.000 -0.019 0.000 0.810 19 A HN 0.161 nan 8.150 nan 0.000 0.446 20 D N -1.932 118.459 120.400 -0.015 0.000 2.752 20 D HA 0.166 4.805 4.640 -0.001 0.000 0.242 20 D C 0.348 176.701 176.300 0.088 0.000 1.295 20 D CA 0.019 54.051 54.000 0.053 0.000 0.846 20 D CB 0.320 41.177 40.800 0.094 0.000 1.454 20 D HN -0.091 nan 8.370 nan 0.000 0.535 21 V N 2.632 122.525 119.914 -0.036 0.000 2.407 21 V HA -0.109 4.010 4.120 -0.001 0.000 0.248 21 V C 2.164 178.264 176.094 0.009 0.000 1.055 21 V CA 2.644 64.898 62.300 -0.077 0.000 1.049 21 V CB -0.298 31.466 31.823 -0.097 0.000 0.662 21 V HN 0.554 nan 8.190 nan 0.000 0.455 22 A N 0.041 122.873 122.820 0.020 0.000 1.883 22 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 22 A C 2.372 179.964 177.584 0.014 0.000 1.186 22 A CA 2.031 54.080 52.037 0.020 0.000 0.624 22 A CB -1.436 17.575 19.000 0.018 0.000 0.822 22 A HN 0.647 nan 8.150 nan 0.000 0.444 23 G N -1.477 107.331 108.800 0.015 0.000 2.408 23 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 23 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 23 G C 1.355 176.196 174.900 -0.097 0.000 1.150 23 G CA 1.253 46.324 45.100 -0.048 0.000 0.776 23 G HN 0.687 nan 8.290 nan 0.000 0.542 24 H N 0.221 119.228 119.070 -0.105 0.000 2.353 24 H HA 0.025 4.581 4.556 -0.001 0.000 0.300 24 H C 2.826 178.071 175.328 -0.139 0.000 1.090 24 H CA 1.369 57.336 56.048 -0.134 0.000 1.327 24 H CB -0.390 29.256 29.762 -0.194 0.000 1.383 24 H HN 0.344 nan 8.280 nan 0.000 0.508 25 G N 0.132 108.926 108.800 -0.009 0.000 2.422 25 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 25 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 25 G C 1.452 176.303 174.900 -0.082 0.000 1.146 25 G CA 0.727 45.770 45.100 -0.095 0.000 0.769 25 G HN 0.413 nan 8.290 nan 0.000 0.547 26 Q N 0.104 119.890 119.800 -0.022 0.000 2.061 26 Q HA -0.115 4.224 4.340 -0.001 0.000 0.204 26 Q C 2.263 178.239 176.000 -0.040 0.000 0.984 26 Q CA 1.494 57.294 55.803 -0.005 0.000 0.846 26 Q CB -0.137 28.585 28.738 -0.025 0.000 0.902 26 Q HN 0.318 nan 8.270 nan 0.000 0.421 27 D N 0.468 120.821 120.400 -0.079 0.000 2.144 27 D HA -0.120 4.520 4.640 -0.001 0.000 0.199 27 D C 1.795 178.041 176.300 -0.089 0.000 0.984 27 D CA 0.956 54.903 54.000 -0.088 0.000 0.834 27 D CB -0.116 40.611 40.800 -0.122 0.000 0.955 27 D HN 0.237 nan 8.370 nan 0.000 0.465 28 I N -0.176 120.323 120.570 -0.118 0.000 2.252 28 I HA -0.281 3.889 4.170 -0.001 0.000 0.245 28 I C 2.024 178.002 176.117 -0.232 0.000 1.102 28 I CA 0.844 62.050 61.300 -0.156 0.000 1.385 28 I CB -0.167 37.724 38.000 -0.183 0.000 1.064 28 I HN -0.019 nan 8.210 nan 0.000 0.414 29 Y N 0.723 120.832 120.300 -0.318 0.000 2.181 29 Y HA -0.201 4.348 4.550 -0.001 0.000 0.288 29 Y C 2.400 177.927 175.900 -0.621 0.000 1.146 29 Y CA 1.341 59.047 58.100 -0.656 0.000 1.164 29 Y CB -0.598 37.501 38.460 -0.602 0.000 0.982 29 Y HN 0.070 nan 8.280 nan 0.000 0.515 30 I N -0.578 119.925 120.570 -0.111 0.000 2.208 30 I HA -0.334 3.835 4.170 -0.001 0.000 0.245 30 I C 2.584 178.656 176.117 -0.075 0.000 1.097 30 I CA 1.498 62.769 61.300 -0.047 0.000 1.363 30 I CB -0.255 37.729 38.000 -0.026 0.000 1.051 30 I HN 0.042 nan 8.210 nan 0.000 0.413 31 R N 1.216 121.654 120.500 -0.103 0.000 2.081 31 R HA -0.190 4.149 4.340 -0.001 0.000 0.235 31 R C 2.129 178.363 176.300 -0.109 0.000 1.131 31 R CA 1.620 57.657 56.100 -0.105 0.000 0.960 31 R CB -0.828 29.422 30.300 -0.083 0.000 0.856 31 R HN 0.265 nan 8.270 nan 0.000 0.436 32 L N -0.304 120.830 121.223 -0.148 0.000 2.017 32 L HA -0.059 4.281 4.340 -0.001 0.000 0.208 32 L C 1.789 178.663 176.870 0.007 0.000 1.073 32 L CA 1.833 56.622 54.840 -0.085 0.000 0.745 32 L CB -0.714 41.221 42.059 -0.206 0.000 0.894 32 L HN 0.149 nan 8.230 nan 0.000 0.432 33 F N -0.150 119.807 119.950 0.013 0.000 2.293 33 F HA -0.065 4.461 4.527 -0.001 0.000 0.300 33 F C 2.468 178.222 175.800 -0.076 0.000 1.086 33 F CA 1.108 59.091 58.000 -0.029 0.000 1.375 33 F CB -1.013 37.954 39.000 -0.055 0.000 1.045 33 F HN 0.134 nan 8.300 nan 0.000 0.516 34 K N 0.180 120.618 120.400 0.065 0.000 2.116 34 K HA 0.004 4.324 4.320 -0.001 0.000 0.203 34 K C 2.165 178.679 176.600 -0.143 0.000 1.052 34 K CA 1.173 57.439 56.287 -0.036 0.000 0.952 34 K CB -0.366 32.103 32.500 -0.053 0.000 0.729 34 K HN -0.014 nan 8.250 nan 0.000 0.446 35 S N -0.278 115.283 115.700 -0.232 0.000 2.387 35 S HA -0.016 4.453 4.470 -0.001 0.000 0.226 35 S C 0.021 174.111 174.600 -0.850 0.000 1.026 35 S CA 0.661 58.551 58.200 -0.517 0.000 0.972 35 S CB -0.155 62.712 63.200 -0.555 0.000 0.814 35 S HN 0.337 nan 8.310 nan 0.000 0.477 36 H N -0.356 118.581 119.070 -0.221 0.000 2.488 36 H HA 0.253 4.808 4.556 -0.001 0.000 0.237 36 H C -2.432 172.829 175.328 -0.112 0.000 1.395 36 H CA -1.648 54.209 56.048 -0.319 0.000 1.491 36 H CB 0.878 30.210 29.762 -0.718 0.000 1.567 36 H HN 0.139 nan 8.280 nan 0.000 0.508 37 P HA -0.196 nan 4.420 nan 0.000 0.219 37 P C 1.753 179.078 177.300 0.042 0.000 1.146 37 P CA 1.121 64.240 63.100 0.031 0.000 0.808 37 P CB 0.419 32.115 31.700 -0.007 0.000 0.779 38 E N 0.132 120.361 120.200 0.049 0.000 2.209 38 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 38 E C 1.425 178.063 176.600 0.064 0.000 0.993 38 E CA 2.101 58.553 56.400 0.086 0.000 0.819 38 E CB -1.657 28.139 29.700 0.159 0.000 0.745 38 E HN 0.331 nan 8.360 nan 0.000 0.477 39 T N -0.259 114.283 114.554 -0.020 0.000 2.867 39 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 39 T C 1.983 176.891 174.700 0.347 0.000 1.057 39 T CA 0.973 63.097 62.100 0.041 0.000 1.136 39 T CB -0.398 68.549 68.868 0.132 0.000 0.874 39 T HN 0.133 nan 8.240 nan 0.000 0.466 40 L N 1.748 123.064 121.223 0.155 0.000 2.191 40 L HA 0.035 4.375 4.340 -0.001 0.000 0.212 40 L C 2.303 179.213 176.870 0.067 0.000 1.103 40 L CA 1.612 56.334 54.840 -0.197 0.000 0.769 40 L CB -0.778 40.913 42.059 -0.613 0.000 0.908 40 L HN 0.336 nan 8.230 nan 0.000 0.438 41 E N -0.867 119.392 120.200 0.098 0.000 2.333 41 E HA -0.174 4.176 4.350 -0.001 0.000 0.198 41 E C 1.582 178.259 176.600 0.128 0.000 1.007 41 E CA 0.461 56.924 56.400 0.104 0.000 0.845 41 E CB -0.027 29.738 29.700 0.108 0.000 0.766 41 E HN 0.371 nan 8.360 nan 0.000 0.507 42 K N 0.188 120.685 120.400 0.161 0.000 2.432 42 K HA 0.017 4.336 4.320 -0.001 0.000 0.196 42 K C -0.058 176.453 176.600 -0.147 0.000 1.038 42 K CA 0.396 56.693 56.287 0.017 0.000 0.986 42 K CB 0.101 32.598 32.500 -0.005 0.000 0.782 42 K HN 0.079 nan 8.250 nan 0.000 0.485 43 F N 1.805 121.800 119.950 0.074 0.000 2.303 43 F HA 0.120 4.646 4.527 -0.001 0.000 0.368 43 F C 0.984 176.774 175.800 -0.017 0.000 1.105 43 F CA -0.712 57.326 58.000 0.064 0.000 1.153 43 F CB 0.934 40.047 39.000 0.187 0.000 1.362 43 F HN -0.131 nan 8.300 nan 0.000 0.511 44 D N 1.215 121.649 120.400 0.056 0.000 2.149 44 D HA -0.157 4.483 4.640 -0.001 0.000 0.198 44 D C 1.988 178.252 176.300 -0.060 0.000 0.990 44 D CA 1.399 55.400 54.000 0.002 0.000 0.839 44 D CB 0.004 40.789 40.800 -0.025 0.000 0.948 44 D HN 0.482 nan 8.370 nan 0.000 0.460 45 R N -0.844 119.522 120.500 -0.223 0.000 2.240 45 R HA 0.053 4.393 4.340 -0.001 0.000 0.203 45 R C 0.819 176.811 176.300 -0.514 0.000 1.011 45 R CA 0.470 56.276 56.100 -0.489 0.000 1.007 45 R CB 0.122 29.883 30.300 -0.899 0.000 0.911 45 R HN 0.225 nan 8.270 nan 0.000 0.468 46 F N 0.161 120.189 119.950 0.130 0.000 2.746 46 F HA 0.165 4.691 4.527 -0.001 0.000 0.320 46 F C 1.607 177.275 175.800 -0.221 0.000 1.097 46 F CA -0.441 57.511 58.000 -0.080 0.000 1.195 46 F CB 0.219 39.060 39.000 -0.266 0.000 1.056 46 F HN -0.134 nan 8.300 nan 0.000 0.562 47 K N 0.843 121.288 120.400 0.076 0.000 2.442 47 K HA -0.155 4.164 4.320 -0.001 0.000 0.198 47 K C 1.568 178.151 176.600 -0.028 0.000 1.042 47 K CA 1.692 57.972 56.287 -0.012 0.000 0.958 47 K CB -0.750 31.777 32.500 0.044 0.000 0.766 47 K HN 0.418 nan 8.250 nan 0.000 0.474 48 H N 0.979 120.031 119.070 -0.030 0.000 2.529 48 H HA 0.120 4.676 4.556 -0.001 0.000 0.277 48 H C 0.425 175.736 175.328 -0.029 0.000 0.999 48 H CA -0.187 55.846 56.048 -0.026 0.000 1.256 48 H CB -0.497 29.254 29.762 -0.019 0.000 1.402 48 H HN 0.097 nan 8.280 nan 0.000 0.566 49 L N 2.054 122.901 121.223 -0.628 0.000 2.462 49 L HA 0.036 4.376 4.340 -0.001 0.000 0.272 49 L C 1.280 178.027 176.870 -0.205 0.000 1.166 49 L CA 0.175 54.766 54.840 -0.416 0.000 0.880 49 L CB 0.848 42.674 42.059 -0.389 0.000 1.142 49 L HN 0.137 nan 8.230 nan 0.000 0.473 50 K N 0.885 121.215 120.400 -0.116 0.000 2.308 50 K HA 0.094 4.414 4.320 -0.001 0.000 0.197 50 K C 0.450 177.017 176.600 -0.056 0.000 1.049 50 K CA 0.481 56.726 56.287 -0.069 0.000 0.991 50 K CB 0.564 33.044 32.500 -0.033 0.000 0.836 50 K HN 0.815 nan 8.250 nan 0.000 0.500 51 T N -2.974 111.548 114.554 -0.054 0.000 2.883 51 T HA 0.171 4.520 4.350 -0.001 0.000 0.296 51 T C 0.688 175.368 174.700 -0.033 0.000 1.117 51 T CA -0.908 61.171 62.100 -0.036 0.000 1.006 51 T CB 2.256 71.108 68.868 -0.026 0.000 1.191 51 T HN 0.067 nan 8.240 nan 0.000 0.508 52 E N 0.612 120.799 120.200 -0.021 0.000 2.118 52 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 52 E C 2.170 178.757 176.600 -0.022 0.000 0.992 52 E CA 1.430 57.819 56.400 -0.017 0.000 0.804 52 E CB -0.517 29.173 29.700 -0.016 0.000 0.741 52 E HN 0.755 nan 8.360 nan 0.000 0.458 53 A N 1.120 123.927 122.820 -0.022 0.000 1.902 53 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 53 A C 1.963 179.534 177.584 -0.021 0.000 1.181 53 A CA 1.738 53.763 52.037 -0.020 0.000 0.623 53 A CB -0.525 18.466 19.000 -0.015 0.000 0.818 53 A HN 0.369 nan 8.150 nan 0.000 0.443 54 E N -0.720 119.464 120.200 -0.027 0.000 2.072 54 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 54 E C 2.107 178.679 176.600 -0.047 0.000 0.985 54 E CA 1.394 57.776 56.400 -0.031 0.000 0.801 54 E CB -0.273 29.401 29.700 -0.045 0.000 0.750 54 E HN 0.679 nan 8.360 nan 0.000 0.452 55 M N 0.592 120.157 119.600 -0.059 0.000 2.086 55 M HA -0.186 4.293 4.480 -0.001 0.000 0.261 55 M C 2.334 178.598 176.300 -0.060 0.000 1.067 55 M CA 1.318 56.575 55.300 -0.072 0.000 1.116 55 M CB -0.161 32.422 32.600 -0.029 0.000 1.348 55 M HN -0.134 nan 8.290 nan 0.000 0.407 56 K N 0.868 121.245 120.400 -0.038 0.000 2.148 56 K HA -0.026 4.293 4.320 -0.001 0.000 0.204 56 K C 1.652 178.237 176.600 -0.024 0.000 1.050 56 K CA 1.590 57.858 56.287 -0.032 0.000 0.942 56 K CB -0.284 32.200 32.500 -0.028 0.000 0.724 56 K HN 0.280 nan 8.250 nan 0.000 0.446 57 A N -0.248 122.561 122.820 -0.017 0.000 2.208 57 A HA 0.077 4.397 4.320 -0.001 0.000 0.209 57 A C 0.904 178.493 177.584 0.008 0.000 1.161 57 A CA 0.470 52.506 52.037 -0.003 0.000 0.782 57 A CB -0.281 18.721 19.000 0.003 0.000 0.816 57 A HN 0.249 nan 8.150 nan 0.000 0.477 58 S N 0.152 115.850 115.700 -0.003 0.000 2.430 58 S HA 0.190 4.660 4.470 -0.001 0.000 0.282 58 S C 0.987 175.599 174.600 0.021 0.000 1.186 58 S CA -0.082 58.133 58.200 0.024 0.000 1.060 58 S CB 0.632 63.833 63.200 0.003 0.000 0.966 58 S HN 0.472 nan 8.310 nan 0.000 0.501 59 E N 4.024 124.255 120.200 0.052 0.000 2.106 59 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 59 E C 1.023 177.671 176.600 0.080 0.000 0.984 59 E CA 1.800 58.232 56.400 0.053 0.000 0.806 59 E CB -0.041 29.693 29.700 0.056 0.000 0.750 59 E HN 0.742 nan 8.360 nan 0.000 0.458 60 D N -0.215 120.272 120.400 0.146 0.000 2.144 60 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 60 D C 1.855 178.260 176.300 0.174 0.000 0.978 60 D CA 0.666 54.814 54.000 0.247 0.000 0.833 60 D CB -0.244 40.782 40.800 0.376 0.000 0.961 60 D HN 0.209 nan 8.370 nan 0.000 0.470 61 L N 1.240 122.383 121.223 -0.134 0.000 2.093 61 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 61 L C 2.055 178.798 176.870 -0.211 0.000 1.085 61 L CA 1.645 56.086 54.840 -0.665 0.000 0.755 61 L CB -0.382 41.193 42.059 -0.807 0.000 0.904 61 L HN -0.139 nan 8.230 nan 0.000 0.435 62 K N -0.296 120.062 120.400 -0.070 0.000 2.032 62 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 62 K C 2.134 178.766 176.600 0.053 0.000 1.048 62 K CA 1.813 58.106 56.287 0.010 0.000 0.927 62 K CB -0.073 32.433 32.500 0.010 0.000 0.712 62 K HN 0.319 nan 8.250 nan 0.000 0.441 63 K N 0.245 120.686 120.400 0.068 0.000 2.097 63 K HA -0.204 4.116 4.320 -0.001 0.000 0.206 63 K C 2.312 178.993 176.600 0.135 0.000 1.049 63 K CA 1.527 57.872 56.287 0.097 0.000 0.933 63 K CB -0.076 32.489 32.500 0.108 0.000 0.717 63 K HN 0.125 nan 8.250 nan 0.000 0.442 64 Q N 0.451 120.349 119.800 0.164 0.000 2.050 64 Q HA -0.109 4.231 4.340 -0.001 0.000 0.202 64 Q C 2.009 178.170 176.000 0.268 0.000 0.980 64 Q CA 2.071 58.019 55.803 0.242 0.000 0.840 64 Q CB -0.630 28.267 28.738 0.265 0.000 0.898 64 Q HN 0.363 nan 8.270 nan 0.000 0.424 65 G N -0.599 108.375 108.800 0.290 0.000 2.442 65 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.219 65 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.219 65 G C 1.440 176.375 174.900 0.058 0.000 1.141 65 G CA 1.057 46.233 45.100 0.128 0.000 0.763 65 G HN 0.313 nan 8.290 nan 0.000 0.554 66 V N 0.466 120.428 119.914 0.079 0.000 2.295 66 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 66 V C 2.778 178.923 176.094 0.085 0.000 1.049 66 V CA 2.170 64.509 62.300 0.065 0.000 1.024 66 V CB -0.483 31.377 31.823 0.061 0.000 0.648 66 V HN 0.387 nan 8.190 nan 0.000 0.447 67 R N -0.273 120.294 120.500 0.112 0.000 2.073 67 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 67 R C 2.218 178.591 176.300 0.122 0.000 1.134 67 R CA 1.775 57.948 56.100 0.122 0.000 0.952 67 R CB -0.315 30.077 30.300 0.152 0.000 0.850 67 R HN 0.398 nan 8.270 nan 0.000 0.433 68 V N 1.162 121.155 119.914 0.130 0.000 2.307 68 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 68 V C 2.318 178.453 176.094 0.068 0.000 1.045 68 V CA 1.681 64.046 62.300 0.108 0.000 1.024 68 V CB -0.362 31.521 31.823 0.100 0.000 0.651 68 V HN 0.354 nan 8.190 nan 0.000 0.449 69 L N -0.400 120.869 121.223 0.076 0.000 2.141 69 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 69 L C 2.563 179.573 176.870 0.233 0.000 1.094 69 L CA 1.584 56.532 54.840 0.180 0.000 0.763 69 L CB -0.905 41.242 42.059 0.146 0.000 0.908 69 L HN 0.376 nan 8.230 nan 0.000 0.437 70 T N -0.008 114.633 114.554 0.145 0.000 2.821 70 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 70 T C 2.054 176.796 174.700 0.069 0.000 1.046 70 T CA 1.212 63.389 62.100 0.129 0.000 1.139 70 T CB -0.122 68.802 68.868 0.093 0.000 0.871 70 T HN 0.430 nan 8.240 nan 0.000 0.454 71 A N 1.356 124.205 122.820 0.047 0.000 1.902 71 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 71 A C 2.225 179.758 177.584 -0.086 0.000 1.181 71 A CA 1.194 53.233 52.037 0.003 0.000 0.623 71 A CB -0.774 18.245 19.000 0.031 0.000 0.818 71 A HN 0.401 nan 8.150 nan 0.000 0.443 72 L N 0.188 121.332 121.223 -0.132 0.000 2.046 72 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 72 L C 2.394 178.995 176.870 -0.449 0.000 1.077 72 L CA 2.343 56.983 54.840 -0.334 0.000 0.747 72 L CB -1.131 40.717 42.059 -0.352 0.000 0.896 72 L HN 0.296 nan 8.230 nan 0.000 0.432 73 G N -1.053 107.534 108.800 -0.355 0.000 2.442 73 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.219 73 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.219 73 G C 1.595 176.323 174.900 -0.287 0.000 1.141 73 G CA 0.854 45.648 45.100 -0.511 0.000 0.763 73 G HN 0.648 nan 8.290 nan 0.000 0.554 74 A N 0.629 123.365 122.820 -0.139 0.000 1.930 74 A HA 0.075 4.395 4.320 -0.001 0.000 0.217 74 A C 2.388 179.904 177.584 -0.114 0.000 1.175 74 A CA 1.205 53.186 52.037 -0.093 0.000 0.627 74 A CB -0.318 18.659 19.000 -0.038 0.000 0.815 74 A HN 0.380 nan 8.150 nan 0.000 0.443 75 I N -0.226 120.261 120.570 -0.139 0.000 2.127 75 I HA -0.290 3.879 4.170 -0.001 0.000 0.241 75 I C 2.369 178.422 176.117 -0.106 0.000 1.075 75 I CA 1.352 62.597 61.300 -0.091 0.000 1.334 75 I CB -0.362 37.548 38.000 -0.151 0.000 1.040 75 I HN 0.294 nan 8.210 nan 0.000 0.405 76 L N 0.292 121.375 121.223 -0.233 0.000 2.083 76 L HA -0.222 4.117 4.340 -0.001 0.000 0.209 76 L C 2.386 179.110 176.870 -0.243 0.000 1.083 76 L CA 1.465 56.193 54.840 -0.187 0.000 0.752 76 L CB -0.613 41.236 42.059 -0.351 0.000 0.899 76 L HN 0.193 nan 8.230 nan 0.000 0.433 77 K N -0.248 120.014 120.400 -0.230 0.000 2.362 77 K HA -0.101 4.219 4.320 -0.001 0.000 0.200 77 K C 1.858 178.316 176.600 -0.238 0.000 1.046 77 K CA 0.563 56.732 56.287 -0.197 0.000 0.952 77 K CB 0.066 32.490 32.500 -0.126 0.000 0.753 77 K HN 0.105 nan 8.250 nan 0.000 0.466 78 K N 1.002 121.264 120.400 -0.231 0.000 2.365 78 K HA -0.024 4.296 4.320 -0.001 0.000 0.199 78 K C 0.043 176.400 176.600 -0.405 0.000 1.045 78 K CA 0.501 56.658 56.287 -0.218 0.000 0.962 78 K CB 0.038 32.491 32.500 -0.078 0.000 0.759 78 K HN 0.117 nan 8.250 nan 0.000 0.469 79 K N -0.136 119.746 120.400 -0.863 0.000 3.148 79 K HA -0.246 4.074 4.320 -0.001 0.000 0.267 79 K C 0.652 176.612 176.600 -1.066 0.000 0.996 79 K CA 0.288 55.434 56.287 -1.902 0.000 0.737 79 K CB -1.983 29.608 32.500 -1.514 0.000 1.308 79 K HN 0.509 nan 8.250 nan 0.000 0.470 80 G N -0.321 108.091 108.800 -0.647 0.000 2.241 80 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.244 80 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.244 80 G C -0.053 174.351 174.900 -0.827 0.000 0.998 80 G CA 0.437 45.224 45.100 -0.521 0.000 0.621 80 G HN 0.601 nan 8.290 nan 0.000 0.519 81 H N 1.131 119.940 119.070 -0.436 0.000 2.638 81 H HA 0.424 4.980 4.556 -0.000 0.000 0.232 81 H C 1.354 176.578 175.328 -0.172 0.000 1.756 81 H CA 0.411 56.292 56.048 -0.278 0.000 1.234 81 H CB -0.487 29.162 29.762 -0.188 0.000 1.616 81 H HN 0.774 nan 8.280 nan 0.000 0.510 82 H N -1.070 118.010 119.070 0.016 0.000 2.486 82 H HA 0.138 4.693 4.556 -0.001 0.000 0.284 82 H C 1.207 176.550 175.328 0.025 0.000 1.103 82 H CA -0.041 56.016 56.048 0.014 0.000 1.089 82 H CB 0.584 30.355 29.762 0.015 0.000 1.603 82 H HN 0.380 nan 8.280 nan 0.000 0.557 83 E N 2.399 122.723 120.200 0.207 0.000 2.058 83 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 83 E C 2.379 179.042 176.600 0.105 0.000 0.997 83 E CA 1.871 58.363 56.400 0.153 0.000 0.801 83 E CB -0.142 29.611 29.700 0.088 0.000 0.746 83 E HN 0.542 nan 8.360 nan 0.000 0.450 84 A N 0.243 123.113 122.820 0.084 0.000 1.933 84 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 84 A C 1.990 179.611 177.584 0.061 0.000 1.175 84 A CA 1.760 53.833 52.037 0.060 0.000 0.628 84 A CB -0.539 18.488 19.000 0.044 0.000 0.814 84 A HN 0.266 nan 8.150 nan 0.000 0.444 85 E N -0.424 119.819 120.200 0.072 0.000 2.152 85 E HA -0.058 4.291 4.350 -0.001 0.000 0.192 85 E C 1.635 178.266 176.600 0.052 0.000 0.983 85 E CA 0.576 57.011 56.400 0.058 0.000 0.818 85 E CB -0.224 29.509 29.700 0.055 0.000 0.758 85 E HN 0.415 nan 8.360 nan 0.000 0.467 86 L N 0.839 122.091 121.223 0.048 0.000 2.217 86 L HA -0.049 4.291 4.340 -0.001 0.000 0.211 86 L C 1.729 178.620 176.870 0.034 0.000 1.107 86 L CA 1.444 56.292 54.840 0.014 0.000 0.783 86 L CB -0.411 41.620 42.059 -0.047 0.000 0.919 86 L HN 0.015 nan 8.230 nan 0.000 0.442 87 K N -0.087 120.342 120.400 0.049 0.000 2.009 87 K HA -0.143 4.176 4.320 -0.001 0.000 0.210 87 K C -0.374 176.266 176.600 0.065 0.000 1.049 87 K CA 1.758 58.077 56.287 0.054 0.000 0.929 87 K CB -1.175 31.354 32.500 0.049 0.000 0.714 87 K HN 0.318 nan 8.250 nan 0.000 0.440 88 P HA -0.147 nan 4.420 nan 0.000 0.217 88 P C 1.489 178.862 177.300 0.121 0.000 1.151 88 P CA 0.987 64.136 63.100 0.082 0.000 0.828 88 P CB 0.076 31.822 31.700 0.077 0.000 0.788 89 L N 0.304 121.597 121.223 0.116 0.000 2.027 89 L HA -0.026 4.314 4.340 -0.001 0.000 0.206 89 L C 2.537 179.518 176.870 0.186 0.000 1.074 89 L CA 2.014 56.937 54.840 0.138 0.000 0.745 89 L CB -1.514 40.574 42.059 0.048 0.000 0.898 89 L HN -0.104 nan 8.230 nan 0.000 0.433 90 A N -1.058 121.844 122.820 0.136 0.000 1.902 90 A HA -0.301 4.019 4.320 -0.001 0.000 0.217 90 A C 2.326 180.063 177.584 0.255 0.000 1.181 90 A CA 1.932 54.113 52.037 0.239 0.000 0.623 90 A CB -0.772 18.320 19.000 0.154 0.000 0.818 90 A HN 0.654 nan 8.150 nan 0.000 0.443 91 Q N 0.269 120.155 119.800 0.144 0.000 2.050 91 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 91 Q C 2.302 178.312 176.000 0.017 0.000 0.980 91 Q CA 2.453 58.294 55.803 0.065 0.000 0.840 91 Q CB -0.214 28.547 28.738 0.039 0.000 0.898 91 Q HN 0.796 nan 8.270 nan 0.000 0.424 92 S N -0.788 114.956 115.700 0.074 0.000 2.368 92 S HA -0.183 4.287 4.470 -0.001 0.000 0.224 92 S C 1.559 176.066 174.600 -0.157 0.000 1.029 92 S CA 1.356 59.516 58.200 -0.066 0.000 0.988 92 S CB -0.578 62.649 63.200 0.044 0.000 0.838 92 S HN 0.521 nan 8.310 nan 0.000 0.462 93 H N 1.745 120.853 119.070 0.064 0.000 2.428 93 H HA 0.414 4.969 4.556 -0.001 0.000 0.296 93 H C 2.423 177.664 175.328 -0.145 0.000 1.062 93 H CA 1.074 57.213 56.048 0.152 0.000 1.350 93 H CB -0.529 29.440 29.762 0.344 0.000 1.403 93 H HN 0.581 nan 8.280 nan 0.000 0.533 94 A N -0.405 122.289 122.820 -0.209 0.000 1.874 94 A HA -0.091 4.229 4.320 -0.001 0.000 0.214 94 A C 2.198 179.298 177.584 -0.806 0.000 1.189 94 A CA 1.896 53.412 52.037 -0.869 0.000 0.615 94 A CB -0.462 18.192 19.000 -0.576 0.000 0.830 94 A HN 0.409 nan 8.150 nan 0.000 0.443 95 T N -1.355 112.934 114.554 -0.441 0.000 3.033 95 T HA 0.076 4.425 4.350 -0.001 0.000 0.248 95 T C 1.933 176.438 174.700 -0.325 0.000 1.040 95 T CA 1.215 63.105 62.100 -0.349 0.000 1.133 95 T CB 0.113 68.852 68.868 -0.214 0.000 0.895 95 T HN 0.492 nan 8.240 nan 0.000 0.465 96 K N 0.093 120.263 120.400 -0.384 0.000 2.121 96 K HA 0.006 4.325 4.320 -0.001 0.000 0.203 96 K C 2.111 178.481 176.600 -0.383 0.000 1.041 96 K CA 0.525 56.566 56.287 -0.411 0.000 0.969 96 K CB 0.102 32.258 32.500 -0.573 0.000 0.799 96 K HN 0.270 nan 8.250 nan 0.000 0.456 97 H N 1.199 120.119 119.070 -0.251 0.000 2.482 97 H HA 0.131 4.686 4.556 -0.001 0.000 0.286 97 H C -0.039 175.147 175.328 -0.237 0.000 1.017 97 H CA 0.604 56.492 56.048 -0.267 0.000 1.322 97 H CB 0.293 29.816 29.762 -0.398 0.000 1.426 97 H HN 0.092 nan 8.280 nan 0.000 0.546 98 K N 0.734 120.993 120.400 -0.235 0.000 3.898 98 K HA -0.124 4.195 4.320 -0.001 0.000 0.282 98 K C -0.844 175.705 176.600 -0.085 0.000 1.014 98 K CA 0.240 56.328 56.287 -0.332 0.000 0.848 98 K CB -1.568 30.790 32.500 -0.237 0.000 1.469 98 K HN 0.221 nan 8.250 nan 0.000 0.446 99 I N 2.073 122.656 120.570 0.023 0.000 2.328 99 I HA 0.230 4.400 4.170 -0.001 0.000 0.287 99 I C -1.758 174.542 176.117 0.306 0.000 1.012 99 I CA -2.736 58.689 61.300 0.208 0.000 1.195 99 I CB 0.662 38.887 38.000 0.375 0.000 1.350 99 I HN -0.020 nan 8.210 nan 0.000 0.464 100 P HA 0.188 nan 4.420 nan 0.000 0.270 100 P C 1.366 178.720 177.300 0.090 0.000 1.223 100 P CA -0.375 62.728 63.100 0.005 0.000 0.785 100 P CB 1.245 32.761 31.700 -0.306 0.000 0.923 101 I N 1.156 121.770 120.570 0.073 0.000 2.264 101 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 101 I C 2.128 178.192 176.117 -0.088 0.000 1.111 101 I CA 1.853 63.147 61.300 -0.011 0.000 1.382 101 I CB -1.099 36.862 38.000 -0.066 0.000 1.060 101 I HN 0.575 nan 8.210 nan 0.000 0.418 102 K N 0.362 120.663 120.400 -0.165 0.000 2.152 102 K HA -0.229 4.090 4.320 -0.001 0.000 0.206 102 K C 2.167 178.465 176.600 -0.504 0.000 1.048 102 K CA 1.554 57.633 56.287 -0.346 0.000 0.933 102 K CB -0.117 32.193 32.500 -0.317 0.000 0.721 102 K HN 0.157 nan 8.250 nan 0.000 0.447 103 Y N 0.928 121.016 120.300 -0.353 0.000 2.337 103 Y HA -0.013 4.537 4.550 -0.001 0.000 0.293 103 Y C 1.954 177.863 175.900 0.016 0.000 1.123 103 Y CA 0.348 58.366 58.100 -0.136 0.000 1.201 103 Y CB -0.378 38.169 38.460 0.146 0.000 1.011 103 Y HN 0.007 nan 8.280 nan 0.000 0.545 104 L N -0.408 120.923 121.223 0.180 0.000 2.141 104 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 104 L C 2.122 179.060 176.870 0.113 0.000 1.094 104 L CA 1.328 56.271 54.840 0.172 0.000 0.763 104 L CB -0.465 41.659 42.059 0.108 0.000 0.908 104 L HN 0.184 nan 8.230 nan 0.000 0.437 105 E N -0.145 120.049 120.200 -0.009 0.000 2.077 105 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 105 E C 2.155 178.814 176.600 0.097 0.000 0.989 105 E CA 1.155 57.551 56.400 -0.006 0.000 0.800 105 E CB -0.092 29.536 29.700 -0.119 0.000 0.746 105 E HN 0.297 nan 8.360 nan 0.000 0.452 106 F N 0.757 120.707 119.950 0.000 0.000 2.126 106 F HA -0.154 4.372 4.527 -0.001 0.000 0.299 106 F C 2.282 178.105 175.800 0.040 0.000 1.096 106 F CA 0.638 58.580 58.000 -0.098 0.000 1.255 106 F CB -0.729 38.079 39.000 -0.320 0.000 0.997 106 F HN 0.039 nan 8.300 nan 0.000 0.479 107 I N -0.928 119.802 120.570 0.266 0.000 2.394 107 I HA -0.261 3.909 4.170 -0.001 0.000 0.251 107 I C 2.259 178.464 176.117 0.147 0.000 1.136 107 I CA 0.909 62.318 61.300 0.180 0.000 1.425 107 I CB -0.205 37.899 38.000 0.173 0.000 1.079 107 I HN 0.000 nan 8.210 nan 0.000 0.425 108 S N 0.625 116.423 115.700 0.163 0.000 2.368 108 S HA -0.230 4.240 4.470 -0.001 0.000 0.225 108 S C 1.699 176.395 174.600 0.160 0.000 1.030 108 S CA 1.577 59.867 58.200 0.149 0.000 0.999 108 S CB -0.291 63.000 63.200 0.151 0.000 0.844 108 S HN 0.524 nan 8.310 nan 0.000 0.459 109 E N 1.292 121.600 120.200 0.181 0.000 2.077 109 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 109 E C 2.337 179.048 176.600 0.185 0.000 0.989 109 E CA 1.077 57.593 56.400 0.194 0.000 0.800 109 E CB -0.259 29.580 29.700 0.231 0.000 0.746 109 E HN 0.520 nan 8.360 nan 0.000 0.452 110 A N 1.002 123.913 122.820 0.152 0.000 1.898 110 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 110 A C 2.180 179.826 177.584 0.102 0.000 1.181 110 A CA 0.992 53.090 52.037 0.102 0.000 0.620 110 A CB -0.546 18.476 19.000 0.036 0.000 0.819 110 A HN 0.129 nan 8.150 nan 0.000 0.442 111 I N -0.295 120.331 120.570 0.093 0.000 2.163 111 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 111 I C 2.332 178.502 176.117 0.088 0.000 1.085 111 I CA 1.507 62.858 61.300 0.084 0.000 1.347 111 I CB -0.327 37.742 38.000 0.115 0.000 1.044 111 I HN 0.306 nan 8.210 nan 0.000 0.408 112 I N -0.206 120.461 120.570 0.162 0.000 2.226 112 I HA -0.360 3.809 4.170 -0.001 0.000 0.245 112 I C 2.620 178.857 176.117 0.200 0.000 1.100 112 I CA 1.653 63.095 61.300 0.237 0.000 1.374 112 I CB -0.520 37.664 38.000 0.306 0.000 1.057 112 I HN 0.274 nan 8.210 nan 0.000 0.413 113 H N 0.165 119.298 119.070 0.105 0.000 2.319 113 H HA -0.151 4.404 4.556 -0.001 0.000 0.299 113 H C 2.182 177.553 175.328 0.072 0.000 1.092 113 H CA 2.005 58.108 56.048 0.092 0.000 1.302 113 H CB 0.083 29.876 29.762 0.052 0.000 1.373 113 H HN 0.041 nan 8.280 nan 0.000 0.497 114 V N 0.401 120.386 119.914 0.119 0.000 2.427 114 V HA -0.218 3.902 4.120 -0.001 0.000 0.248 114 V C 2.504 178.544 176.094 -0.091 0.000 1.051 114 V CA 1.610 63.917 62.300 0.013 0.000 1.048 114 V CB -0.473 31.350 31.823 -0.001 0.000 0.666 114 V HN 0.412 nan 8.190 nan 0.000 0.456 115 L N -0.431 120.681 121.223 -0.185 0.000 2.083 115 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 115 L C 2.580 179.238 176.870 -0.353 0.000 1.083 115 L CA 2.074 56.664 54.840 -0.416 0.000 0.752 115 L CB -0.857 40.562 42.059 -1.066 0.000 0.899 115 L HN 0.461 nan 8.230 nan 0.000 0.433 116 H N -0.728 118.205 119.070 -0.227 0.000 2.387 116 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 116 H C 2.518 177.817 175.328 -0.048 0.000 1.099 116 H CA 1.900 58.007 56.048 0.097 0.000 1.315 116 H CB 0.169 30.000 29.762 0.116 0.000 1.380 116 H HN 0.168 nan 8.280 nan 0.000 0.513 117 S N -0.580 115.038 115.700 -0.137 0.000 2.377 117 S HA -0.021 4.449 4.470 -0.001 0.000 0.223 117 S C 2.120 176.579 174.600 -0.235 0.000 1.030 117 S CA 0.862 58.951 58.200 -0.185 0.000 0.970 117 S CB -0.032 63.103 63.200 -0.108 0.000 0.830 117 S HN 0.487 nan 8.310 nan 0.000 0.473 118 R N -0.604 119.715 120.500 -0.301 0.000 2.127 118 R HA 0.127 4.467 4.340 -0.001 0.000 0.217 118 R C 0.377 176.270 176.300 -0.677 0.000 1.074 118 R CA 0.801 56.589 56.100 -0.521 0.000 0.991 118 R CB 0.015 29.889 30.300 -0.710 0.000 0.895 118 R HN 0.429 nan 8.270 nan 0.000 0.450 119 H N -0.085 118.935 119.070 -0.083 0.000 2.551 119 H HA 0.184 4.739 4.556 -0.001 0.000 0.238 119 H C -1.880 173.461 175.328 0.023 0.000 1.345 119 H CA -1.917 54.114 56.048 -0.028 0.000 1.105 119 H CB 0.937 30.681 29.762 -0.030 0.000 1.805 119 H HN 0.109 nan 8.280 nan 0.000 0.553 120 P HA -0.091 nan 4.420 nan 0.000 0.222 120 P C 1.712 179.053 177.300 0.069 0.000 1.147 120 P CA 0.923 64.034 63.100 0.018 0.000 0.790 120 P CB 0.045 31.700 31.700 -0.074 0.000 0.780 121 G N -0.126 108.725 108.800 0.086 0.000 2.471 121 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.219 121 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.219 121 G C 1.339 176.302 174.900 0.104 0.000 1.125 121 G CA 0.366 45.514 45.100 0.081 0.000 0.775 121 G HN 0.290 nan 8.290 nan 0.000 0.548 122 N N -1.126 117.673 118.700 0.164 0.000 2.240 122 N HA 0.159 4.899 4.740 -0.001 0.000 0.240 122 N C -0.997 174.697 175.510 0.306 0.000 1.277 122 N CA -0.259 52.898 53.050 0.179 0.000 0.873 122 N CB 0.971 39.544 38.487 0.143 0.000 1.222 122 N HN 0.190 nan 8.380 nan 0.000 0.507 123 F N 1.012 121.002 119.950 0.067 0.000 2.556 123 F HA 0.388 4.915 4.527 -0.001 0.000 0.384 123 F C 0.858 176.695 175.800 0.061 0.000 1.493 123 F CA -0.744 57.302 58.000 0.077 0.000 1.119 123 F CB 0.203 39.270 39.000 0.110 0.000 1.280 123 F HN -0.156 nan 8.300 nan 0.000 0.525 124 G N 0.353 109.160 108.800 0.012 0.000 2.611 124 G HA2 0.360 4.320 3.960 -0.001 0.000 0.273 124 G HA3 0.360 4.320 3.960 -0.001 0.000 0.273 124 G C 1.112 175.932 174.900 -0.133 0.000 1.305 124 G CA 0.041 45.122 45.100 -0.031 0.000 1.010 124 G HN 0.459 nan 8.290 nan 0.000 0.509 125 A N -0.591 122.177 122.820 -0.086 0.000 1.883 125 A HA -0.088 4.232 4.320 -0.001 0.000 0.217 125 A C 2.037 179.532 177.584 -0.149 0.000 1.186 125 A CA 2.294 54.266 52.037 -0.109 0.000 0.624 125 A CB -0.549 18.416 19.000 -0.058 0.000 0.822 125 A HN 0.535 nan 8.150 nan 0.000 0.444 126 D N -0.020 120.310 120.400 -0.117 0.000 2.117 126 D HA -0.051 4.589 4.640 -0.001 0.000 0.197 126 D C 2.240 178.448 176.300 -0.154 0.000 0.987 126 D CA 1.572 55.504 54.000 -0.113 0.000 0.829 126 D CB -0.476 40.277 40.800 -0.078 0.000 0.961 126 D HN 0.426 nan 8.370 nan 0.000 0.460 127 A N 0.720 123.433 122.820 -0.180 0.000 1.933 127 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 127 A C 2.142 179.461 177.584 -0.442 0.000 1.175 127 A CA 1.771 53.687 52.037 -0.201 0.000 0.628 127 A CB -0.676 18.264 19.000 -0.101 0.000 0.814 127 A HN 0.261 nan 8.150 nan 0.000 0.444 128 Q N -0.541 118.796 119.800 -0.773 0.000 2.079 128 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 128 Q C 2.033 177.840 176.000 -0.322 0.000 0.974 128 Q CA 1.609 56.863 55.803 -0.915 0.000 0.840 128 Q CB -0.547 27.717 28.738 -0.790 0.000 0.898 128 Q HN 0.556 nan 8.270 nan 0.000 0.430 129 G N 0.384 109.049 108.800 -0.225 0.000 2.446 129 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.217 129 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.217 129 G C 1.454 176.281 174.900 -0.122 0.000 1.168 129 G CA 0.947 45.968 45.100 -0.133 0.000 0.771 129 G HN 0.507 nan 8.290 nan 0.000 0.551 130 A N 0.217 122.955 122.820 -0.137 0.000 1.902 130 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 130 A C 2.332 179.848 177.584 -0.114 0.000 1.181 130 A CA 2.290 54.240 52.037 -0.146 0.000 0.623 130 A CB -0.392 18.534 19.000 -0.124 0.000 0.818 130 A HN 0.401 nan 8.150 nan 0.000 0.443 131 M N 0.639 120.230 119.600 -0.016 0.000 2.117 131 M HA -0.153 4.326 4.480 -0.001 0.000 0.262 131 M C 1.713 178.052 176.300 0.064 0.000 1.065 131 M CA 2.316 57.676 55.300 0.100 0.000 1.114 131 M CB -0.831 31.985 32.600 0.361 0.000 1.361 131 M HN 0.514 nan 8.290 nan 0.000 0.408 132 N N 0.009 118.734 118.700 0.041 0.000 2.069 132 N HA -0.222 4.517 4.740 -0.001 0.000 0.191 132 N C 1.732 177.240 175.510 -0.004 0.000 1.031 132 N CA 1.954 55.026 53.050 0.037 0.000 0.852 132 N CB -0.247 38.251 38.487 0.019 0.000 1.018 132 N HN 0.485 nan 8.380 nan 0.000 0.423 133 K N -0.488 119.874 120.400 -0.062 0.000 2.063 133 K HA -0.074 4.245 4.320 -0.001 0.000 0.208 133 K C 1.852 178.391 176.600 -0.102 0.000 1.048 133 K CA 1.304 57.532 56.287 -0.098 0.000 0.928 133 K CB -0.282 32.118 32.500 -0.167 0.000 0.713 133 K HN 0.301 nan 8.250 nan 0.000 0.442 134 A N 0.810 123.542 122.820 -0.145 0.000 1.930 134 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 134 A C 2.011 179.646 177.584 0.086 0.000 1.175 134 A CA 1.155 53.139 52.037 -0.088 0.000 0.627 134 A CB -0.443 18.499 19.000 -0.097 0.000 0.815 134 A HN 0.280 nan 8.150 nan 0.000 0.443 135 L N -0.990 120.279 121.223 0.077 0.000 2.179 135 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 135 L C 2.464 179.438 176.870 0.173 0.000 1.096 135 L CA 1.086 56.014 54.840 0.148 0.000 0.779 135 L CB -0.518 41.613 42.059 0.120 0.000 0.922 135 L HN 0.442 nan 8.230 nan 0.000 0.443 136 E N 0.214 120.468 120.200 0.090 0.000 2.106 136 E HA -0.247 4.103 4.350 -0.001 0.000 0.192 136 E C 2.095 178.727 176.600 0.053 0.000 0.984 136 E CA 1.032 57.464 56.400 0.052 0.000 0.806 136 E CB -0.079 29.631 29.700 0.017 0.000 0.750 136 E HN 0.249 nan 8.360 nan 0.000 0.458 137 L N 0.674 121.950 121.223 0.089 0.000 2.017 137 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 137 L C 2.132 179.098 176.870 0.160 0.000 1.073 137 L CA 1.543 56.460 54.840 0.128 0.000 0.745 137 L CB -0.642 41.527 42.059 0.184 0.000 0.894 137 L HN 0.086 nan 8.230 nan 0.000 0.432 138 F N 0.751 120.724 119.950 0.038 0.000 2.065 138 F HA -0.268 4.259 4.527 0.000 0.000 0.298 138 F C 2.537 178.262 175.800 -0.125 0.000 1.112 138 F CA 2.074 60.017 58.000 -0.096 0.000 1.212 138 F CB -0.428 38.509 39.000 -0.105 0.000 0.975 138 F HN 0.043 nan 8.300 nan 0.000 0.476 139 R N 0.301 120.633 120.500 -0.280 0.000 2.092 139 R HA -0.157 4.182 4.340 -0.001 0.000 0.231 139 R C 2.407 178.522 176.300 -0.308 0.000 1.119 139 R CA 1.512 57.373 56.100 -0.400 0.000 0.970 139 R CB -0.527 29.679 30.300 -0.157 0.000 0.864 139 R HN 0.355 nan 8.270 nan 0.000 0.440 140 K N 1.026 121.328 120.400 -0.163 0.000 2.032 140 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 140 K C 1.163 177.677 176.600 -0.143 0.000 1.048 140 K CA 2.030 58.245 56.287 -0.119 0.000 0.927 140 K CB 0.030 32.502 32.500 -0.048 0.000 0.712 140 K HN 0.008 nan 8.250 nan 0.000 0.441 141 D N 0.761 121.080 120.400 -0.134 0.000 2.149 141 D HA -0.100 4.540 4.640 -0.001 0.000 0.201 141 D C 1.974 178.137 176.300 -0.230 0.000 0.972 141 D CA 0.665 54.604 54.000 -0.103 0.000 0.835 141 D CB -0.027 40.804 40.800 0.052 0.000 0.966 141 D HN 0.194 nan 8.370 nan 0.000 0.476 142 I N 1.302 121.602 120.570 -0.449 0.000 2.179 142 I HA -0.219 3.951 4.170 -0.001 0.000 0.242 142 I C 2.395 178.171 176.117 -0.569 0.000 1.088 142 I CA 0.805 61.749 61.300 -0.594 0.000 1.357 142 I CB -1.070 36.359 38.000 -0.951 0.000 1.051 142 I HN -0.100 nan 8.210 nan 0.000 0.409 143 A N 0.801 123.343 122.820 -0.464 0.000 1.933 143 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 143 A C 2.562 180.086 177.584 -0.101 0.000 1.175 143 A CA 1.945 53.812 52.037 -0.283 0.000 0.628 143 A CB -0.693 18.193 19.000 -0.189 0.000 0.814 143 A HN 0.433 nan 8.150 nan 0.000 0.444 144 A N -0.327 122.433 122.820 -0.101 0.000 1.933 144 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 144 A C 2.072 179.659 177.584 0.006 0.000 1.175 144 A CA 2.266 54.282 52.037 -0.034 0.000 0.628 144 A CB -0.367 18.614 19.000 -0.032 0.000 0.814 144 A HN 0.436 nan 8.150 nan 0.000 0.444 145 K N -1.177 119.219 120.400 -0.007 0.000 2.057 145 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 145 K C 1.714 178.419 176.600 0.176 0.000 1.050 145 K CA 1.311 57.631 56.287 0.055 0.000 0.935 145 K CB -0.589 31.924 32.500 0.022 0.000 0.715 145 K HN 0.430 nan 8.250 nan 0.000 0.439 146 Y N 1.428 121.738 120.300 0.018 0.000 2.114 146 Y HA -0.225 4.323 4.550 -0.002 0.000 0.282 146 Y C 1.930 177.865 175.900 0.058 0.000 1.165 146 Y CA 1.293 59.442 58.100 0.082 0.000 1.148 146 Y CB -0.390 38.125 38.460 0.091 0.000 0.972 146 Y HN 0.030 nan 8.280 nan 0.000 0.504 147 K N 0.470 120.977 120.400 0.178 0.000 2.057 147 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 147 K C 1.924 178.564 176.600 0.066 0.000 1.049 147 K CA 1.339 57.675 56.287 0.081 0.000 0.931 147 K CB -0.560 31.963 32.500 0.039 0.000 0.714 147 K HN 0.499 nan 8.250 nan 0.000 0.440 148 E N 0.625 120.865 120.200 0.067 0.000 2.118 148 E HA -0.120 4.229 4.350 -0.001 0.000 0.195 148 E C 1.904 178.536 176.600 0.052 0.000 0.992 148 E CA 0.766 57.196 56.400 0.050 0.000 0.804 148 E CB -0.118 29.609 29.700 0.045 0.000 0.741 148 E HN 0.188 nan 8.360 nan 0.000 0.458 149 L N -0.789 120.479 121.223 0.075 0.000 2.478 149 L HA 0.079 4.419 4.340 -0.001 0.000 0.223 149 L C 1.480 178.378 176.870 0.046 0.000 1.140 149 L CA 0.532 55.407 54.840 0.059 0.000 0.842 149 L CB 0.077 42.181 42.059 0.074 0.000 0.953 149 L HN 0.348 nan 8.230 nan 0.000 0.452 150 G N -1.099 107.737 108.800 0.059 0.000 2.159 150 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.227 150 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.227 150 G C -0.152 174.798 174.900 0.084 0.000 0.986 150 G CA -0.343 44.785 45.100 0.048 0.000 0.651 150 G HN 0.211 nan 8.290 nan 0.000 0.523 151 Y N 1.470 121.721 120.300 -0.082 0.000 2.331 151 Y HA 0.616 5.168 4.550 0.002 0.000 0.338 151 Y C 1.325 177.170 175.900 -0.092 0.000 0.992 151 Y CA -0.635 57.376 58.100 -0.148 0.000 1.121 151 Y CB 1.287 39.550 38.460 -0.328 0.000 1.184 151 Y HN 0.134 nan 8.280 nan 0.000 0.469 152 Q N 4.182 123.729 119.800 -0.422 0.000 2.170 152 Q HA 0.098 4.438 4.340 -0.001 0.000 0.203 152 Q C 0.913 176.579 176.000 -0.557 0.000 0.976 152 Q CA 1.139 56.704 55.803 -0.396 0.000 0.858 152 Q CB -0.136 28.422 28.738 -0.299 0.000 0.907 152 Q HN 1.130 nan 8.270 nan 0.000 0.433 153 G N 0.000 108.038 108.800 -1.271 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.623 45.100 -0.796 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925