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 102m_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKAGVTVL 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 0.000 176.300 176.300 0.001 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 V N 1.833 121.742 119.914 -0.008 0.000 2.733 1 V HA 0.572 4.691 4.120 -0.002 0.000 0.306 1 V C -0.960 175.116 176.094 -0.030 0.000 1.084 1 V CA -0.597 61.709 62.300 0.010 0.000 0.905 1 V CB 2.085 33.919 31.823 0.019 0.000 1.010 1 V HN 0.749 nan 8.190 nan 0.000 0.424 2 L N 3.417 124.610 121.223 -0.051 0.000 2.379 2 L HA 0.617 4.956 4.340 -0.002 0.000 0.269 2 L C 0.850 177.670 176.870 -0.085 0.000 1.084 2 L CA 0.547 55.237 54.840 -0.250 0.000 0.802 2 L CB 1.879 43.413 42.059 -0.876 0.000 1.175 2 L HN 0.897 nan 8.230 nan 0.000 0.448 3 S N 0.105 115.744 115.700 -0.103 0.000 2.645 3 S HA 0.210 4.679 4.470 -0.002 0.000 0.266 3 S C 0.891 175.552 174.600 0.102 0.000 1.258 3 S CA -0.378 57.832 58.200 0.017 0.000 0.990 3 S CB 1.048 64.244 63.200 -0.008 0.000 0.967 3 S HN 0.615 nan 8.310 nan 0.000 0.556 4 E N 1.385 121.684 120.200 0.164 0.000 2.110 4 E HA -0.025 4.324 4.350 -0.002 0.000 0.193 4 E C 2.005 178.701 176.600 0.159 0.000 0.988 4 E CA 1.855 58.389 56.400 0.224 0.000 0.804 4 E CB -1.158 28.627 29.700 0.142 0.000 0.745 4 E HN 0.847 nan 8.360 nan 0.000 0.458 5 G N 0.167 109.011 108.800 0.074 0.000 2.422 5 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.218 5 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.218 5 G C 1.450 176.358 174.900 0.015 0.000 1.146 5 G CA 0.877 45.999 45.100 0.038 0.000 0.769 5 G HN 0.366 nan 8.290 nan 0.000 0.547 6 E N -0.533 119.637 120.200 -0.050 0.000 2.072 6 E HA -0.098 4.252 4.350 -0.002 0.000 0.191 6 E C 2.179 178.698 176.600 -0.134 0.000 0.985 6 E CA 0.596 56.907 56.400 -0.148 0.000 0.801 6 E CB -0.185 29.344 29.700 -0.284 0.000 0.750 6 E HN 0.706 nan 8.360 nan 0.000 0.452 7 W N 1.244 122.557 121.300 0.021 0.000 2.363 7 W HA -0.168 4.491 4.660 -0.001 0.000 0.296 7 W C 2.501 179.047 176.519 0.045 0.000 1.212 7 W CA 0.247 57.608 57.345 0.026 0.000 1.260 7 W CB 0.118 29.590 29.460 0.020 0.000 1.131 7 W HN 0.063 nan 8.180 nan 0.000 0.530 8 Q N 0.223 120.178 119.800 0.259 0.000 2.119 8 Q HA -0.134 4.205 4.340 -0.002 0.000 0.201 8 Q C 2.222 178.330 176.000 0.180 0.000 0.972 8 Q CA 1.274 57.191 55.803 0.189 0.000 0.847 8 Q CB -0.931 27.879 28.738 0.120 0.000 0.903 8 Q HN 0.449 nan 8.270 nan 0.000 0.433 9 L N -0.369 120.931 121.223 0.129 0.000 2.056 9 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 9 L C 2.408 179.402 176.870 0.207 0.000 1.078 9 L CA 0.733 55.652 54.840 0.132 0.000 0.749 9 L CB -0.515 41.573 42.059 0.049 0.000 0.901 9 L HN 0.027 nan 8.230 nan 0.000 0.433 10 V N 0.230 120.256 119.914 0.187 0.000 2.295 10 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 10 V C 2.318 178.586 176.094 0.291 0.000 1.049 10 V CA 1.669 64.108 62.300 0.231 0.000 1.024 10 V CB -0.355 31.584 31.823 0.194 0.000 0.648 10 V HN 0.356 nan 8.190 nan 0.000 0.447 11 L N -0.695 120.700 121.223 0.287 0.000 2.291 11 L HA -0.132 4.207 4.340 -0.002 0.000 0.214 11 L C 2.489 179.507 176.870 0.247 0.000 1.120 11 L CA 1.378 56.378 54.840 0.267 0.000 0.799 11 L CB -0.755 41.431 42.059 0.210 0.000 0.925 11 L HN 0.462 nan 8.230 nan 0.000 0.446 12 H N -0.298 118.862 119.070 0.150 0.000 2.326 12 H HA -0.145 4.410 4.556 -0.002 0.000 0.301 12 H C 2.131 177.501 175.328 0.070 0.000 1.081 12 H CA 1.894 58.001 56.048 0.099 0.000 1.334 12 H CB 0.014 29.827 29.762 0.085 0.000 1.385 12 H HN 0.029 nan 8.280 nan 0.000 0.504 13 V N 0.339 120.291 119.914 0.063 0.000 2.548 13 V HA -0.140 3.979 4.120 -0.002 0.000 0.249 13 V C 2.068 178.064 176.094 -0.164 0.000 1.055 13 V CA 1.542 63.791 62.300 -0.085 0.000 1.065 13 V CB -0.575 31.334 31.823 0.144 0.000 0.681 13 V HN 0.691 nan 8.190 nan 0.000 0.462 14 W N 0.456 121.673 121.300 -0.138 0.000 2.374 14 W HA -0.159 4.501 4.660 -0.001 0.000 0.288 14 W C 2.246 178.648 176.519 -0.195 0.000 1.218 14 W CA 1.513 58.765 57.345 -0.154 0.000 1.245 14 W CB -0.198 29.228 29.460 -0.056 0.000 1.126 14 W HN 0.422 nan 8.180 nan 0.000 0.545 15 A N 0.649 123.411 122.820 -0.097 0.000 2.019 15 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 15 A C 1.956 179.368 177.584 -0.286 0.000 1.164 15 A CA 1.410 53.354 52.037 -0.155 0.000 0.644 15 A CB -0.487 18.455 19.000 -0.097 0.000 0.805 15 A HN 0.060 nan 8.150 nan 0.000 0.449 16 K N -0.272 119.889 120.400 -0.399 0.000 2.062 16 K HA 0.008 4.327 4.320 -0.002 0.000 0.205 16 K C 1.965 178.267 176.600 -0.496 0.000 1.051 16 K CA 1.174 57.213 56.287 -0.412 0.000 0.941 16 K CB -1.076 31.072 32.500 -0.588 0.000 0.719 16 K HN 0.328 nan 8.250 nan 0.000 0.440 17 V N 2.116 121.536 119.914 -0.823 0.000 2.332 17 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 17 V C 1.995 177.553 176.094 -0.893 0.000 1.055 17 V CA 1.748 63.297 62.300 -1.251 0.000 1.038 17 V CB -0.484 30.402 31.823 -1.562 0.000 0.651 17 V HN 0.389 nan 8.190 nan 0.000 0.450 18 E N -0.041 119.748 120.200 -0.684 0.000 2.409 18 E HA -0.105 4.244 4.350 -0.002 0.000 0.198 18 E C 2.135 178.605 176.600 -0.216 0.000 1.024 18 E CA 0.836 57.001 56.400 -0.390 0.000 0.861 18 E CB -0.207 29.337 29.700 -0.259 0.000 0.788 18 E HN 0.635 nan 8.360 nan 0.000 0.521 19 A N 1.193 123.897 122.820 -0.193 0.000 2.119 19 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 19 A C 0.906 178.466 177.584 -0.041 0.000 1.153 19 A CA 0.948 52.932 52.037 -0.088 0.000 0.692 19 A CB 0.306 19.273 19.000 -0.056 0.000 0.799 19 A HN 0.102 nan 8.150 nan 0.000 0.458 20 D N -1.406 118.976 120.400 -0.030 0.000 2.823 20 D HA 0.305 4.944 4.640 -0.002 0.000 0.255 20 D C 0.666 177.014 176.300 0.079 0.000 1.257 20 D CA -0.241 53.791 54.000 0.053 0.000 0.803 20 D CB 0.307 41.178 40.800 0.119 0.000 1.384 20 D HN -0.132 nan 8.370 nan 0.000 0.541 21 V N 1.593 121.487 119.914 -0.033 0.000 2.295 21 V HA -0.190 3.929 4.120 -0.002 0.000 0.246 21 V C 2.592 178.691 176.094 0.008 0.000 1.049 21 V CA 2.281 64.549 62.300 -0.054 0.000 1.024 21 V CB -0.716 31.075 31.823 -0.055 0.000 0.648 21 V HN 0.570 nan 8.190 nan 0.000 0.447 22 A N 0.471 123.295 122.820 0.007 0.000 1.902 22 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 22 A C 2.411 179.989 177.584 -0.009 0.000 1.181 22 A CA 1.986 54.022 52.037 -0.001 0.000 0.623 22 A CB -1.210 17.784 19.000 -0.010 0.000 0.818 22 A HN 0.539 nan 8.150 nan 0.000 0.443 23 G N -1.397 107.399 108.800 -0.006 0.000 2.402 23 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.216 23 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.216 23 G C 1.384 176.226 174.900 -0.097 0.000 1.162 23 G CA 1.250 46.311 45.100 -0.064 0.000 0.777 23 G HN 0.685 nan 8.290 nan 0.000 0.539 24 H N 0.099 119.114 119.070 -0.093 0.000 2.389 24 H HA 0.073 4.628 4.556 -0.002 0.000 0.299 24 H C 2.812 178.090 175.328 -0.083 0.000 1.081 24 H CA 1.191 57.179 56.048 -0.099 0.000 1.345 24 H CB -0.288 29.385 29.762 -0.147 0.000 1.393 24 H HN 0.344 nan 8.280 nan 0.000 0.520 25 G N 0.184 109.015 108.800 0.051 0.000 2.440 25 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 25 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 25 G C 1.481 176.355 174.900 -0.043 0.000 1.154 25 G CA 0.747 45.853 45.100 0.010 0.000 0.767 25 G HN 0.398 nan 8.290 nan 0.000 0.552 26 Q N 0.009 119.772 119.800 -0.062 0.000 2.020 26 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 26 Q C 2.361 178.298 176.000 -0.104 0.000 0.982 26 Q CA 1.420 57.166 55.803 -0.096 0.000 0.838 26 Q CB -0.147 28.535 28.738 -0.092 0.000 0.899 26 Q HN 0.310 nan 8.270 nan 0.000 0.423 27 D N 0.583 120.925 120.400 -0.096 0.000 2.133 27 D HA -0.169 4.470 4.640 -0.002 0.000 0.195 27 D C 1.811 178.063 176.300 -0.080 0.000 0.997 27 D CA 1.096 55.042 54.000 -0.091 0.000 0.840 27 D CB -0.197 40.536 40.800 -0.112 0.000 0.947 27 D HN 0.238 nan 8.370 nan 0.000 0.452 28 I N 0.267 120.798 120.570 -0.064 0.000 2.202 28 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 28 I C 2.437 178.450 176.117 -0.173 0.000 1.091 28 I CA 0.671 61.935 61.300 -0.060 0.000 1.368 28 I CB -0.101 37.900 38.000 0.002 0.000 1.058 28 I HN -0.006 nan 8.210 nan 0.000 0.410 29 L N 0.228 121.300 121.223 -0.251 0.000 2.093 29 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 29 L C 2.512 178.964 176.870 -0.697 0.000 1.085 29 L CA 1.425 55.924 54.840 -0.568 0.000 0.755 29 L CB -0.384 41.388 42.059 -0.480 0.000 0.904 29 L HN 0.247 nan 8.230 nan 0.000 0.435 30 I N -0.430 119.962 120.570 -0.297 0.000 2.226 30 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 30 I C 2.800 178.836 176.117 -0.134 0.000 1.100 30 I CA 0.804 62.028 61.300 -0.126 0.000 1.374 30 I CB -0.268 37.691 38.000 -0.068 0.000 1.057 30 I HN 0.258 nan 8.210 nan 0.000 0.413 31 R N 1.737 122.141 120.500 -0.160 0.000 2.073 31 R HA -0.201 4.138 4.340 -0.002 0.000 0.234 31 R C 2.123 178.324 176.300 -0.165 0.000 1.134 31 R CA 1.783 57.786 56.100 -0.161 0.000 0.952 31 R CB -1.176 29.041 30.300 -0.138 0.000 0.850 31 R HN 0.286 nan 8.270 nan 0.000 0.433 32 L N -0.106 120.992 121.223 -0.209 0.000 2.012 32 L HA -0.069 4.270 4.340 -0.002 0.000 0.210 32 L C 1.932 178.777 176.870 -0.042 0.000 1.073 32 L CA 1.856 56.608 54.840 -0.146 0.000 0.748 32 L CB -0.741 41.155 42.059 -0.273 0.000 0.891 32 L HN 0.150 nan 8.230 nan 0.000 0.431 33 F N 0.143 120.089 119.950 -0.006 0.000 2.234 33 F HA -0.088 4.438 4.527 -0.002 0.000 0.299 33 F C 2.383 178.147 175.800 -0.061 0.000 1.087 33 F CA 0.996 58.987 58.000 -0.016 0.000 1.340 33 F CB -0.989 38.003 39.000 -0.013 0.000 1.031 33 F HN 0.126 nan 8.300 nan 0.000 0.500 34 K N -0.369 120.072 120.400 0.069 0.000 2.116 34 K HA -0.025 4.294 4.320 -0.002 0.000 0.203 34 K C 2.157 178.679 176.600 -0.130 0.000 1.052 34 K CA 1.311 57.581 56.287 -0.028 0.000 0.952 34 K CB -0.250 32.215 32.500 -0.059 0.000 0.729 34 K HN 0.113 nan 8.250 nan 0.000 0.446 35 S N -0.034 115.534 115.700 -0.220 0.000 2.395 35 S HA -0.029 4.440 4.470 -0.002 0.000 0.225 35 S C 0.504 174.638 174.600 -0.777 0.000 1.027 35 S CA 0.686 58.591 58.200 -0.493 0.000 0.965 35 S CB 0.011 62.882 63.200 -0.548 0.000 0.812 35 S HN 0.323 nan 8.310 nan 0.000 0.482 36 H N -0.219 118.741 119.070 -0.184 0.000 2.488 36 H HA 0.258 4.813 4.556 -0.002 0.000 0.237 36 H C -2.438 172.861 175.328 -0.048 0.000 1.395 36 H CA -1.641 54.274 56.048 -0.221 0.000 1.491 36 H CB 0.841 30.304 29.762 -0.498 0.000 1.567 36 H HN 0.132 nan 8.280 nan 0.000 0.508 37 P HA -0.233 nan 4.420 nan 0.000 0.218 37 P C 1.809 179.153 177.300 0.074 0.000 1.146 37 P CA 1.291 64.433 63.100 0.069 0.000 0.813 37 P CB 0.405 32.119 31.700 0.023 0.000 0.778 38 E N -0.236 120.013 120.200 0.081 0.000 2.153 38 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 38 E C 1.526 178.174 176.600 0.080 0.000 0.988 38 E CA 2.135 58.596 56.400 0.101 0.000 0.811 38 E CB -1.705 28.095 29.700 0.166 0.000 0.746 38 E HN 0.323 nan 8.360 nan 0.000 0.466 39 T N -0.148 114.408 114.554 0.003 0.000 2.915 39 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 39 T C 1.969 176.859 174.700 0.315 0.000 1.071 39 T CA 1.001 63.128 62.100 0.045 0.000 1.132 39 T CB -0.364 68.562 68.868 0.096 0.000 0.878 39 T HN 0.135 nan 8.240 nan 0.000 0.479 40 L N 1.609 122.911 121.223 0.132 0.000 2.191 40 L HA 0.064 4.403 4.340 -0.002 0.000 0.212 40 L C 2.323 179.175 176.870 -0.030 0.000 1.103 40 L CA 1.573 56.267 54.840 -0.243 0.000 0.769 40 L CB -0.802 40.958 42.059 -0.498 0.000 0.908 40 L HN 0.313 nan 8.230 nan 0.000 0.438 41 E N -0.695 119.529 120.200 0.041 0.000 2.265 41 E HA -0.198 4.151 4.350 -0.002 0.000 0.196 41 E C 1.696 178.316 176.600 0.034 0.000 0.996 41 E CA 0.670 57.094 56.400 0.040 0.000 0.832 41 E CB -0.023 29.720 29.700 0.071 0.000 0.756 41 E HN 0.419 nan 8.360 nan 0.000 0.491 42 K N 0.175 120.614 120.400 0.065 0.000 2.288 42 K HA -0.025 4.294 4.320 -0.002 0.000 0.201 42 K C 0.233 176.649 176.600 -0.307 0.000 1.048 42 K CA 0.523 56.751 56.287 -0.098 0.000 0.956 42 K CB 0.007 32.438 32.500 -0.116 0.000 0.746 42 K HN 0.094 nan 8.250 nan 0.000 0.461 43 F N 2.277 122.083 119.950 -0.241 0.000 2.384 43 F HA 0.124 4.650 4.527 -0.002 0.000 0.359 43 F C 1.078 176.592 175.800 -0.478 0.000 1.143 43 F CA -0.577 57.128 58.000 -0.492 0.000 1.216 43 F CB 0.483 38.890 39.000 -0.990 0.000 1.512 43 F HN -0.104 nan 8.300 nan 0.000 0.573 44 D N 1.092 121.398 120.400 -0.157 0.000 2.190 44 D HA -0.190 4.450 4.640 -0.002 0.000 0.200 44 D C 2.269 178.532 176.300 -0.062 0.000 0.992 44 D CA 1.122 55.069 54.000 -0.087 0.000 0.854 44 D CB 0.010 40.775 40.800 -0.058 0.000 0.936 44 D HN 0.489 nan 8.370 nan 0.000 0.462 45 R N -0.089 120.350 120.500 -0.101 0.000 2.096 45 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 45 R C 1.038 177.459 176.300 0.201 0.000 1.127 45 R CA 1.094 57.215 56.100 0.036 0.000 0.968 45 R CB 0.023 30.395 30.300 0.119 0.000 0.861 45 R HN 0.310 nan 8.270 nan 0.000 0.440 46 F N -2.081 117.975 119.950 0.177 0.000 2.811 46 F HA 0.362 4.888 4.527 -0.002 0.000 0.342 46 F C 0.781 176.556 175.800 -0.040 0.000 1.203 46 F CA -0.950 57.117 58.000 0.112 0.000 1.173 46 F CB -0.187 38.795 39.000 -0.030 0.000 1.094 46 F HN -0.303 nan 8.300 nan 0.000 0.510 47 K N 1.370 121.796 120.400 0.042 0.000 2.360 47 K HA -0.208 4.111 4.320 -0.002 0.000 0.201 47 K C 1.707 178.326 176.600 0.032 0.000 1.046 47 K CA 1.905 58.181 56.287 -0.018 0.000 0.945 47 K CB -0.390 32.106 32.500 -0.007 0.000 0.750 47 K HN 0.664 nan 8.250 nan 0.000 0.464 48 H N 0.193 119.266 119.070 0.005 0.000 2.551 48 H HA 0.076 4.631 4.556 -0.002 0.000 0.266 48 H C 0.310 175.645 175.328 0.011 0.000 0.977 48 H CA -0.193 55.860 56.048 0.008 0.000 1.163 48 H CB -0.677 29.096 29.762 0.017 0.000 1.381 48 H HN 0.090 nan 8.280 nan 0.000 0.581 49 L N 1.919 122.858 121.223 -0.473 0.000 2.513 49 L HA 0.009 4.348 4.340 -0.002 0.000 0.272 49 L C 1.138 177.921 176.870 -0.146 0.000 1.187 49 L CA 0.270 54.918 54.840 -0.319 0.000 0.895 49 L CB 0.708 42.608 42.059 -0.264 0.000 1.147 49 L HN 0.154 nan 8.230 nan 0.000 0.483 50 K N 0.881 121.225 120.400 -0.093 0.000 2.276 50 K HA 0.083 4.402 4.320 -0.002 0.000 0.198 50 K C 0.661 177.237 176.600 -0.040 0.000 1.052 50 K CA 0.534 56.791 56.287 -0.048 0.000 0.984 50 K CB 0.490 32.977 32.500 -0.023 0.000 0.836 50 K HN 0.816 nan 8.250 nan 0.000 0.490 51 T N -2.554 111.973 114.554 -0.044 0.000 2.907 51 T HA 0.206 4.555 4.350 -0.002 0.000 0.290 51 T C 0.777 175.456 174.700 -0.035 0.000 1.066 51 T CA -0.895 61.185 62.100 -0.033 0.000 1.012 51 T CB 2.242 71.094 68.868 -0.028 0.000 1.184 51 T HN 0.065 nan 8.240 nan 0.000 0.522 52 E N 0.212 120.396 120.200 -0.027 0.000 2.150 52 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 52 E C 2.196 178.774 176.600 -0.037 0.000 0.985 52 E CA 1.174 57.557 56.400 -0.027 0.000 0.814 52 E CB -0.510 29.174 29.700 -0.026 0.000 0.752 52 E HN 0.745 nan 8.360 nan 0.000 0.466 53 A N 1.099 123.898 122.820 -0.036 0.000 1.902 53 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 53 A C 1.945 179.502 177.584 -0.045 0.000 1.181 53 A CA 1.692 53.707 52.037 -0.037 0.000 0.623 53 A CB -0.499 18.484 19.000 -0.029 0.000 0.818 53 A HN 0.330 nan 8.150 nan 0.000 0.443 54 E N -0.771 119.400 120.200 -0.049 0.000 2.106 54 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 54 E C 2.100 178.648 176.600 -0.088 0.000 0.984 54 E CA 1.354 57.717 56.400 -0.063 0.000 0.806 54 E CB -0.246 29.411 29.700 -0.072 0.000 0.750 54 E HN 0.658 nan 8.360 nan 0.000 0.458 55 M N 0.490 120.038 119.600 -0.087 0.000 2.117 55 M HA -0.182 4.297 4.480 -0.002 0.000 0.262 55 M C 2.106 178.339 176.300 -0.110 0.000 1.065 55 M CA 1.471 56.706 55.300 -0.107 0.000 1.114 55 M CB -0.131 32.441 32.600 -0.047 0.000 1.361 55 M HN -0.069 nan 8.290 nan 0.000 0.408 56 K N 0.104 120.456 120.400 -0.080 0.000 2.147 56 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 56 K C 1.848 178.402 176.600 -0.075 0.000 1.049 56 K CA 1.327 57.568 56.287 -0.076 0.000 0.936 56 K CB -0.146 32.318 32.500 -0.060 0.000 0.722 56 K HN 0.301 nan 8.250 nan 0.000 0.446 57 A N 0.706 123.484 122.820 -0.070 0.000 2.178 57 A HA 0.018 4.337 4.320 -0.002 0.000 0.211 57 A C 1.019 178.565 177.584 -0.065 0.000 1.157 57 A CA 0.064 52.066 52.037 -0.057 0.000 0.780 57 A CB 0.156 19.131 19.000 -0.041 0.000 0.828 57 A HN 0.129 nan 8.150 nan 0.000 0.476 58 S N -0.020 115.620 115.700 -0.100 0.000 2.481 58 S HA 0.208 4.678 4.470 -0.002 0.000 0.276 58 S C 0.905 175.433 174.600 -0.120 0.000 1.247 58 S CA -0.243 57.886 58.200 -0.118 0.000 1.053 58 S CB 0.672 63.746 63.200 -0.209 0.000 0.925 58 S HN 0.404 nan 8.310 nan 0.000 0.491 59 E N 3.388 123.549 120.200 -0.065 0.000 2.152 59 E HA -0.049 4.300 4.350 -0.002 0.000 0.192 59 E C 1.199 177.770 176.600 -0.048 0.000 0.983 59 E CA 1.183 57.556 56.400 -0.045 0.000 0.818 59 E CB 0.029 29.724 29.700 -0.009 0.000 0.758 59 E HN 0.689 nan 8.360 nan 0.000 0.467 60 D N -0.150 120.226 120.400 -0.041 0.000 2.144 60 D HA -0.136 4.503 4.640 -0.002 0.000 0.200 60 D C 2.001 178.206 176.300 -0.158 0.000 0.978 60 D CA 0.576 54.585 54.000 0.016 0.000 0.833 60 D CB -0.138 40.774 40.800 0.186 0.000 0.961 60 D HN 0.207 nan 8.370 nan 0.000 0.470 61 L N 0.772 121.676 121.223 -0.531 0.000 2.056 61 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 61 L C 2.291 178.976 176.870 -0.309 0.000 1.078 61 L CA 1.366 55.721 54.840 -0.810 0.000 0.749 61 L CB -0.072 41.450 42.059 -0.896 0.000 0.901 61 L HN -0.122 nan 8.230 nan 0.000 0.433 62 K N 0.023 120.305 120.400 -0.196 0.000 2.063 62 K HA -0.222 4.097 4.320 -0.002 0.000 0.208 62 K C 2.083 178.658 176.600 -0.042 0.000 1.048 62 K CA 1.654 57.880 56.287 -0.101 0.000 0.928 62 K CB -0.010 32.445 32.500 -0.075 0.000 0.713 62 K HN 0.275 nan 8.250 nan 0.000 0.442 63 K N -0.090 120.300 120.400 -0.017 0.000 2.097 63 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 63 K C 2.166 178.814 176.600 0.080 0.000 1.049 63 K CA 1.153 57.464 56.287 0.039 0.000 0.933 63 K CB -0.128 32.408 32.500 0.061 0.000 0.717 63 K HN 0.230 nan 8.250 nan 0.000 0.442 64 A N 1.325 124.205 122.820 0.101 0.000 1.930 64 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 64 A C 2.420 180.085 177.584 0.135 0.000 1.175 64 A CA 1.797 53.948 52.037 0.190 0.000 0.627 64 A CB -1.003 18.181 19.000 0.308 0.000 0.815 64 A HN 0.412 nan 8.150 nan 0.000 0.443 65 G N -0.608 108.221 108.800 0.049 0.000 2.402 65 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.216 65 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.216 65 G C 1.484 176.419 174.900 0.059 0.000 1.162 65 G CA 1.167 46.287 45.100 0.033 0.000 0.777 65 G HN 0.300 nan 8.290 nan 0.000 0.539 66 V N 0.990 120.935 119.914 0.051 0.000 2.407 66 V HA -0.167 3.952 4.120 -0.002 0.000 0.248 66 V C 3.144 179.289 176.094 0.084 0.000 1.055 66 V CA 2.289 64.623 62.300 0.056 0.000 1.049 66 V CB -0.756 31.092 31.823 0.042 0.000 0.662 66 V HN 0.377 nan 8.190 nan 0.000 0.455 67 T N -0.207 114.409 114.554 0.104 0.000 2.777 67 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 67 T C 1.959 176.740 174.700 0.135 0.000 1.040 67 T CA 1.576 63.750 62.100 0.124 0.000 1.141 67 T CB -0.171 68.787 68.868 0.151 0.000 0.868 67 T HN 0.272 nan 8.240 nan 0.000 0.444 68 V N 1.568 121.571 119.914 0.149 0.000 2.295 68 V HA -0.111 4.008 4.120 -0.002 0.000 0.246 68 V C 2.489 178.660 176.094 0.128 0.000 1.049 68 V CA 1.522 63.910 62.300 0.147 0.000 1.024 68 V CB -0.612 31.308 31.823 0.162 0.000 0.648 68 V HN 0.444 nan 8.190 nan 0.000 0.447 69 L N -0.569 120.744 121.223 0.149 0.000 2.093 69 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 69 L C 2.593 179.613 176.870 0.251 0.000 1.085 69 L CA 1.786 56.767 54.840 0.235 0.000 0.755 69 L CB -1.008 41.147 42.059 0.161 0.000 0.904 69 L HN 0.362 nan 8.230 nan 0.000 0.435 70 T N 0.039 114.686 114.554 0.155 0.000 2.777 70 T HA -0.133 4.216 4.350 -0.002 0.000 0.266 70 T C 2.026 176.783 174.700 0.096 0.000 1.040 70 T CA 1.328 63.507 62.100 0.131 0.000 1.141 70 T CB -0.147 68.777 68.868 0.093 0.000 0.868 70 T HN 0.435 nan 8.240 nan 0.000 0.444 71 A N 1.181 124.045 122.820 0.073 0.000 1.898 71 A HA 0.045 4.364 4.320 -0.002 0.000 0.216 71 A C 2.219 179.770 177.584 -0.055 0.000 1.181 71 A CA 1.099 53.151 52.037 0.026 0.000 0.620 71 A CB -0.747 18.279 19.000 0.043 0.000 0.819 71 A HN 0.395 nan 8.150 nan 0.000 0.442 72 L N 0.189 121.359 121.223 -0.089 0.000 2.093 72 L HA 0.022 4.361 4.340 -0.002 0.000 0.208 72 L C 2.348 178.998 176.870 -0.365 0.000 1.085 72 L CA 2.190 56.859 54.840 -0.285 0.000 0.755 72 L CB -1.043 40.853 42.059 -0.271 0.000 0.904 72 L HN 0.294 nan 8.230 nan 0.000 0.435 73 G N -1.054 107.649 108.800 -0.163 0.000 2.422 73 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 73 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 73 G C 1.595 176.391 174.900 -0.174 0.000 1.146 73 G CA 0.741 45.710 45.100 -0.218 0.000 0.769 73 G HN 0.615 nan 8.290 nan 0.000 0.547 74 A N 0.517 123.293 122.820 -0.072 0.000 1.930 74 A HA 0.100 4.419 4.320 -0.002 0.000 0.217 74 A C 2.380 179.913 177.584 -0.084 0.000 1.175 74 A CA 1.133 53.140 52.037 -0.051 0.000 0.627 74 A CB -0.282 18.712 19.000 -0.009 0.000 0.815 74 A HN 0.384 nan 8.150 nan 0.000 0.443 75 I N -0.437 120.059 120.570 -0.123 0.000 2.202 75 I HA -0.224 3.945 4.170 -0.002 0.000 0.242 75 I C 2.323 178.378 176.117 -0.103 0.000 1.091 75 I CA 1.010 62.256 61.300 -0.089 0.000 1.368 75 I CB -0.275 37.625 38.000 -0.167 0.000 1.058 75 I HN 0.277 nan 8.210 nan 0.000 0.410 76 L N 0.426 121.508 121.223 -0.235 0.000 2.083 76 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 76 L C 2.319 179.041 176.870 -0.247 0.000 1.083 76 L CA 1.472 56.190 54.840 -0.204 0.000 0.752 76 L CB -0.569 41.237 42.059 -0.421 0.000 0.899 76 L HN 0.180 nan 8.230 nan 0.000 0.433 77 K N -0.268 119.998 120.400 -0.223 0.000 2.442 77 K HA -0.098 4.221 4.320 -0.002 0.000 0.198 77 K C 1.730 178.198 176.600 -0.221 0.000 1.042 77 K CA 0.534 56.713 56.287 -0.181 0.000 0.958 77 K CB 0.094 32.537 32.500 -0.095 0.000 0.766 77 K HN 0.099 nan 8.250 nan 0.000 0.474 78 K N 0.871 121.142 120.400 -0.216 0.000 2.432 78 K HA 0.007 4.326 4.320 -0.002 0.000 0.196 78 K C 0.018 176.409 176.600 -0.349 0.000 1.038 78 K CA 0.396 56.572 56.287 -0.186 0.000 0.986 78 K CB 0.101 32.566 32.500 -0.058 0.000 0.782 78 K HN 0.068 nan 8.250 nan 0.000 0.485 79 K N -0.094 119.847 120.400 -0.764 0.000 3.148 79 K HA -0.252 4.067 4.320 -0.002 0.000 0.267 79 K C 0.670 176.696 176.600 -0.957 0.000 0.996 79 K CA 0.293 55.579 56.287 -1.668 0.000 0.737 79 K CB -1.870 29.808 32.500 -1.370 0.000 1.308 79 K HN 0.497 nan 8.250 nan 0.000 0.470 80 G N -0.550 107.934 108.800 -0.527 0.000 2.234 80 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.235 80 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.235 80 G C -0.117 174.314 174.900 -0.782 0.000 0.997 80 G CA 0.314 45.150 45.100 -0.441 0.000 0.623 80 G HN 0.569 nan 8.290 nan 0.000 0.514 81 H N 1.192 120.026 119.070 -0.393 0.000 2.553 81 H HA 0.455 5.010 4.556 -0.001 0.000 0.222 81 H C 1.292 176.517 175.328 -0.171 0.000 1.779 81 H CA 0.357 56.248 56.048 -0.263 0.000 1.241 81 H CB -0.448 29.210 29.762 -0.173 0.000 1.647 81 H HN 0.762 nan 8.280 nan 0.000 0.523 82 H N -0.076 119.013 119.070 0.033 0.000 2.581 82 H HA 0.074 4.628 4.556 -0.002 0.000 0.275 82 H C 0.772 176.125 175.328 0.041 0.000 1.126 82 H CA -0.176 55.891 56.048 0.031 0.000 1.097 82 H CB 0.634 30.415 29.762 0.031 0.000 1.626 82 H HN 0.440 nan 8.280 nan 0.000 0.565 83 E N 1.909 122.251 120.200 0.236 0.000 2.070 83 E HA -0.227 4.122 4.350 -0.002 0.000 0.197 83 E C 2.033 178.706 176.600 0.122 0.000 1.004 83 E CA 1.351 57.858 56.400 0.178 0.000 0.805 83 E CB -0.522 29.239 29.700 0.101 0.000 0.744 83 E HN 0.510 nan 8.360 nan 0.000 0.451 84 A N 1.511 124.389 122.820 0.097 0.000 1.902 84 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 84 A C 2.053 179.679 177.584 0.071 0.000 1.181 84 A CA 1.797 53.876 52.037 0.070 0.000 0.623 84 A CB -0.455 18.576 19.000 0.053 0.000 0.818 84 A HN 0.214 nan 8.150 nan 0.000 0.443 85 E N -0.610 119.641 120.200 0.085 0.000 2.150 85 E HA -0.073 4.276 4.350 -0.002 0.000 0.193 85 E C 1.729 178.369 176.600 0.067 0.000 0.985 85 E CA 0.593 57.035 56.400 0.070 0.000 0.814 85 E CB -0.249 29.491 29.700 0.068 0.000 0.752 85 E HN 0.458 nan 8.360 nan 0.000 0.466 86 L N 0.700 121.965 121.223 0.071 0.000 2.156 86 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 86 L C 1.615 178.516 176.870 0.052 0.000 1.095 86 L CA 1.474 56.340 54.840 0.045 0.000 0.770 86 L CB -0.117 41.949 42.059 0.011 0.000 0.914 86 L HN -0.025 nan 8.230 nan 0.000 0.439 87 K N 0.026 120.461 120.400 0.059 0.000 2.001 87 K HA -0.159 4.160 4.320 -0.002 0.000 0.214 87 K C -0.455 176.181 176.600 0.060 0.000 1.050 87 K CA 1.959 58.280 56.287 0.056 0.000 0.934 87 K CB -1.564 30.966 32.500 0.050 0.000 0.718 87 K HN 0.333 nan 8.250 nan 0.000 0.443 88 P HA -0.157 nan 4.420 nan 0.000 0.219 88 P C 1.468 178.828 177.300 0.101 0.000 1.150 88 P CA 1.037 64.177 63.100 0.067 0.000 0.814 88 P CB 0.102 31.841 31.700 0.064 0.000 0.787 89 L N 0.358 121.645 121.223 0.107 0.000 2.056 89 L HA -0.016 4.323 4.340 -0.002 0.000 0.207 89 L C 2.541 179.514 176.870 0.171 0.000 1.078 89 L CA 2.020 56.939 54.840 0.131 0.000 0.749 89 L CB -1.505 40.592 42.059 0.064 0.000 0.901 89 L HN -0.094 nan 8.230 nan 0.000 0.433 90 A N -1.140 121.762 122.820 0.136 0.000 1.898 90 A HA -0.258 4.061 4.320 -0.002 0.000 0.216 90 A C 2.314 180.003 177.584 0.175 0.000 1.181 90 A CA 1.695 53.867 52.037 0.224 0.000 0.620 90 A CB -0.683 18.420 19.000 0.171 0.000 0.819 90 A HN 0.645 nan 8.150 nan 0.000 0.442 91 Q N 0.393 120.245 119.800 0.086 0.000 2.050 91 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 91 Q C 2.317 178.277 176.000 -0.067 0.000 0.980 91 Q CA 2.513 58.314 55.803 -0.004 0.000 0.840 91 Q CB -0.218 28.516 28.738 -0.007 0.000 0.898 91 Q HN 0.776 nan 8.270 nan 0.000 0.424 92 S N -0.712 114.984 115.700 -0.007 0.000 2.368 92 S HA -0.182 4.288 4.470 -0.002 0.000 0.224 92 S C 1.557 175.976 174.600 -0.303 0.000 1.029 92 S CA 1.355 59.447 58.200 -0.179 0.000 0.988 92 S CB -0.589 62.572 63.200 -0.065 0.000 0.838 92 S HN 0.524 nan 8.310 nan 0.000 0.462 93 H N 1.636 120.676 119.070 -0.050 0.000 2.462 93 H HA 0.428 4.983 4.556 -0.002 0.000 0.292 93 H C 2.336 177.490 175.328 -0.291 0.000 1.049 93 H CA 0.973 57.038 56.048 0.029 0.000 1.334 93 H CB -0.449 29.455 29.762 0.237 0.000 1.404 93 H HN 0.595 nan 8.280 nan 0.000 0.544 94 A N -0.459 122.095 122.820 -0.443 0.000 1.887 94 A HA -0.050 4.269 4.320 -0.002 0.000 0.212 94 A C 2.220 179.258 177.584 -0.911 0.000 1.198 94 A CA 1.587 52.937 52.037 -1.146 0.000 0.628 94 A CB -0.405 17.960 19.000 -1.057 0.000 0.847 94 A HN 0.380 nan 8.150 nan 0.000 0.449 95 T N -0.923 113.320 114.554 -0.519 0.000 2.939 95 T HA 0.043 4.392 4.350 -0.002 0.000 0.254 95 T C 1.968 176.462 174.700 -0.343 0.000 1.041 95 T CA 1.292 63.168 62.100 -0.374 0.000 1.142 95 T CB 0.055 68.775 68.868 -0.246 0.000 0.874 95 T HN 0.452 nan 8.240 nan 0.000 0.452 96 K N 0.076 120.222 120.400 -0.423 0.000 2.063 96 K HA -0.022 4.297 4.320 -0.002 0.000 0.204 96 K C 2.192 178.556 176.600 -0.394 0.000 1.039 96 K CA 0.625 56.647 56.287 -0.442 0.000 0.957 96 K CB 0.036 32.168 32.500 -0.613 0.000 0.764 96 K HN 0.287 nan 8.250 nan 0.000 0.447 97 H N 0.719 119.618 119.070 -0.285 0.000 2.470 97 H HA 0.108 4.663 4.556 -0.002 0.000 0.289 97 H C 0.126 175.294 175.328 -0.265 0.000 1.033 97 H CA 0.660 56.526 56.048 -0.304 0.000 1.331 97 H CB 0.071 29.567 29.762 -0.443 0.000 1.414 97 H HN 0.111 nan 8.280 nan 0.000 0.545 98 K N 0.583 120.826 120.400 -0.261 0.000 3.619 98 K HA -0.114 4.205 4.320 -0.002 0.000 0.275 98 K C -1.105 175.410 176.600 -0.141 0.000 0.993 98 K CA 0.042 56.134 56.287 -0.326 0.000 0.787 98 K CB -1.054 31.334 32.500 -0.188 0.000 1.431 98 K HN 0.146 nan 8.250 nan 0.000 0.451 99 I N 2.277 122.797 120.570 -0.083 0.000 2.307 99 I HA 0.219 4.388 4.170 -0.002 0.000 0.289 99 I C -1.611 174.627 176.117 0.203 0.000 1.021 99 I CA -2.719 58.634 61.300 0.088 0.000 1.224 99 I CB 0.309 38.473 38.000 0.274 0.000 1.376 99 I HN 0.075 nan 8.210 nan 0.000 0.470 100 P HA 0.161 nan 4.420 nan 0.000 0.272 100 P C 1.145 178.466 177.300 0.035 0.000 1.223 100 P CA -0.409 62.710 63.100 0.032 0.000 0.784 100 P CB 1.539 33.068 31.700 -0.285 0.000 0.923 101 I N 1.090 121.693 120.570 0.055 0.000 2.315 101 I HA -0.243 3.926 4.170 -0.002 0.000 0.251 101 I C 2.255 178.292 176.117 -0.134 0.000 1.125 101 I CA 1.750 63.004 61.300 -0.077 0.000 1.392 101 I CB -1.466 36.459 38.000 -0.125 0.000 1.065 101 I HN 0.457 nan 8.210 nan 0.000 0.424 102 K N 1.039 121.320 120.400 -0.199 0.000 2.074 102 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 102 K C 2.075 178.335 176.600 -0.566 0.000 1.048 102 K CA 1.725 57.783 56.287 -0.381 0.000 0.926 102 K CB -0.439 31.860 32.500 -0.335 0.000 0.713 102 K HN 0.182 nan 8.250 nan 0.000 0.444 103 Y N 0.455 120.492 120.300 -0.438 0.000 2.373 103 Y HA 0.003 4.552 4.550 -0.002 0.000 0.293 103 Y C 1.860 177.731 175.900 -0.049 0.000 1.129 103 Y CA 0.541 58.502 58.100 -0.231 0.000 1.226 103 Y CB -0.389 38.111 38.460 0.067 0.000 1.000 103 Y HN 0.012 nan 8.280 nan 0.000 0.549 104 L N -0.670 120.615 121.223 0.103 0.000 2.217 104 L HA -0.128 4.211 4.340 -0.002 0.000 0.211 104 L C 2.088 179.013 176.870 0.093 0.000 1.107 104 L CA 1.043 55.955 54.840 0.120 0.000 0.783 104 L CB -0.371 41.706 42.059 0.031 0.000 0.919 104 L HN 0.150 nan 8.230 nan 0.000 0.442 105 E N -0.170 120.019 120.200 -0.018 0.000 2.072 105 E HA -0.161 4.188 4.350 -0.002 0.000 0.190 105 E C 2.153 178.857 176.600 0.175 0.000 0.982 105 E CA 0.968 57.384 56.400 0.027 0.000 0.803 105 E CB -0.006 29.656 29.700 -0.063 0.000 0.755 105 E HN 0.290 nan 8.360 nan 0.000 0.453 106 F N 0.768 120.721 119.950 0.005 0.000 2.134 106 F HA -0.147 4.379 4.527 -0.002 0.000 0.299 106 F C 2.278 178.102 175.800 0.041 0.000 1.097 106 F CA 0.652 58.600 58.000 -0.086 0.000 1.264 106 F CB -0.740 38.068 39.000 -0.320 0.000 1.001 106 F HN 0.037 nan 8.300 nan 0.000 0.479 107 I N -0.989 119.748 120.570 0.278 0.000 2.546 107 I HA -0.233 3.936 4.170 -0.002 0.000 0.255 107 I C 2.185 178.410 176.117 0.180 0.000 1.163 107 I CA 0.773 62.193 61.300 0.200 0.000 1.457 107 I CB -0.180 37.939 38.000 0.198 0.000 1.092 107 I HN -0.020 nan 8.210 nan 0.000 0.434 108 S N 0.293 116.108 115.700 0.192 0.000 2.383 108 S HA -0.244 4.225 4.470 -0.002 0.000 0.227 108 S C 1.834 176.542 174.600 0.180 0.000 1.026 108 S CA 1.561 59.867 58.200 0.177 0.000 0.981 108 S CB -0.227 63.074 63.200 0.169 0.000 0.818 108 S HN 0.556 nan 8.310 nan 0.000 0.472 109 E N 1.177 121.494 120.200 0.194 0.000 2.107 109 E HA -0.071 4.278 4.350 -0.002 0.000 0.191 109 E C 2.060 178.767 176.600 0.179 0.000 0.982 109 E CA 0.854 57.368 56.400 0.191 0.000 0.809 109 E CB -0.204 29.623 29.700 0.210 0.000 0.756 109 E HN 0.470 nan 8.360 nan 0.000 0.459 110 A N 0.990 123.901 122.820 0.153 0.000 1.930 110 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 110 A C 2.108 179.774 177.584 0.138 0.000 1.175 110 A CA 0.956 53.057 52.037 0.106 0.000 0.627 110 A CB -0.463 18.565 19.000 0.046 0.000 0.815 110 A HN 0.314 nan 8.150 nan 0.000 0.443 111 I N -0.411 120.246 120.570 0.144 0.000 2.202 111 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 111 I C 2.249 178.447 176.117 0.135 0.000 1.091 111 I CA 1.242 62.628 61.300 0.143 0.000 1.368 111 I CB -0.262 37.839 38.000 0.168 0.000 1.058 111 I HN 0.285 nan 8.210 nan 0.000 0.410 112 I N 0.005 120.690 120.570 0.191 0.000 2.286 112 I HA -0.345 3.824 4.170 -0.002 0.000 0.248 112 I C 2.626 178.875 176.117 0.220 0.000 1.115 112 I CA 1.594 63.045 61.300 0.252 0.000 1.392 112 I CB -0.525 37.661 38.000 0.311 0.000 1.065 112 I HN 0.310 nan 8.210 nan 0.000 0.418 113 H N 0.415 119.552 119.070 0.113 0.000 2.321 113 H HA -0.131 4.424 4.556 -0.002 0.000 0.300 113 H C 2.171 177.545 175.328 0.076 0.000 1.087 113 H CA 1.949 58.057 56.048 0.100 0.000 1.319 113 H CB 0.046 29.843 29.762 0.059 0.000 1.379 113 H HN 0.030 nan 8.280 nan 0.000 0.501 114 V N 0.790 120.799 119.914 0.158 0.000 2.358 114 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 114 V C 2.617 178.668 176.094 -0.071 0.000 1.047 114 V CA 1.704 64.031 62.300 0.044 0.000 1.035 114 V CB -0.541 31.322 31.823 0.066 0.000 0.658 114 V HN 0.442 nan 8.190 nan 0.000 0.452 115 L N -0.426 120.710 121.223 -0.146 0.000 2.083 115 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 115 L C 2.583 179.229 176.870 -0.373 0.000 1.083 115 L CA 2.161 56.793 54.840 -0.346 0.000 0.752 115 L CB -0.865 40.604 42.059 -0.983 0.000 0.899 115 L HN 0.475 nan 8.230 nan 0.000 0.433 116 H N -0.151 118.724 119.070 -0.324 0.000 2.387 116 H HA -0.122 4.433 4.556 -0.001 0.000 0.299 116 H C 2.373 177.653 175.328 -0.079 0.000 1.090 116 H CA 1.868 57.934 56.048 0.030 0.000 1.332 116 H CB 0.199 30.044 29.762 0.139 0.000 1.386 116 H HN 0.147 nan 8.280 nan 0.000 0.516 117 S N -0.052 115.535 115.700 -0.187 0.000 2.357 117 S HA -0.045 4.424 4.470 -0.002 0.000 0.221 117 S C 2.016 176.453 174.600 -0.271 0.000 1.031 117 S CA 1.227 59.278 58.200 -0.249 0.000 0.982 117 S CB -0.019 63.046 63.200 -0.225 0.000 0.853 117 S HN 0.464 nan 8.310 nan 0.000 0.458 118 R N 0.131 120.436 120.500 -0.325 0.000 2.210 118 R HA 0.125 4.464 4.340 -0.002 0.000 0.203 118 R C 0.147 175.995 176.300 -0.752 0.000 1.010 118 R CA 0.703 56.481 56.100 -0.537 0.000 1.008 118 R CB 0.106 30.004 30.300 -0.670 0.000 0.923 118 R HN 0.429 nan 8.270 nan 0.000 0.469 119 H N -0.038 118.972 119.070 -0.101 0.000 2.535 119 H HA 0.172 4.727 4.556 -0.002 0.000 0.232 119 H C -1.934 173.401 175.328 0.011 0.000 1.405 119 H CA -1.733 54.291 56.048 -0.039 0.000 1.224 119 H CB 0.975 30.718 29.762 -0.031 0.000 1.763 119 H HN 0.064 nan 8.280 nan 0.000 0.529 120 P HA -0.135 nan 4.420 nan 0.000 0.218 120 P C 1.705 179.051 177.300 0.076 0.000 1.148 120 P CA 1.289 64.379 63.100 -0.017 0.000 0.822 120 P CB 0.060 31.688 31.700 -0.120 0.000 0.784 121 G N -0.513 108.338 108.800 0.086 0.000 2.484 121 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.218 121 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.218 121 G C 1.220 176.211 174.900 0.152 0.000 1.130 121 G CA 0.361 45.520 45.100 0.098 0.000 0.784 121 G HN 0.347 nan 8.290 nan 0.000 0.543 122 N N -1.221 117.611 118.700 0.220 0.000 2.187 122 N HA 0.231 4.970 4.740 -0.002 0.000 0.212 122 N C -0.584 175.145 175.510 0.364 0.000 1.152 122 N CA -0.319 52.898 53.050 0.278 0.000 0.872 122 N CB 0.468 39.111 38.487 0.260 0.000 1.025 122 N HN 0.170 nan 8.380 nan 0.000 0.514 123 F N 1.104 121.126 119.950 0.119 0.000 2.597 123 F HA 0.481 5.007 4.527 -0.002 0.000 0.336 123 F C 0.771 176.641 175.800 0.117 0.000 1.432 123 F CA -0.968 57.107 58.000 0.125 0.000 1.120 123 F CB -0.088 39.002 39.000 0.151 0.000 1.253 123 F HN -0.152 nan 8.300 nan 0.000 0.546 124 G N 0.413 109.229 108.800 0.027 0.000 2.553 124 G HA2 0.371 4.330 3.960 -0.002 0.000 0.278 124 G HA3 0.371 4.330 3.960 -0.002 0.000 0.278 124 G C 1.082 175.903 174.900 -0.132 0.000 1.349 124 G CA -0.007 45.085 45.100 -0.013 0.000 1.037 124 G HN 0.496 nan 8.290 nan 0.000 0.508 125 A N -0.642 122.129 122.820 -0.082 0.000 1.908 125 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 125 A C 1.997 179.496 177.584 -0.142 0.000 1.181 125 A CA 2.301 54.273 52.037 -0.108 0.000 0.627 125 A CB -0.495 18.471 19.000 -0.057 0.000 0.818 125 A HN 0.533 nan 8.150 nan 0.000 0.445 126 D N -0.073 120.261 120.400 -0.110 0.000 2.117 126 D HA -0.014 4.625 4.640 -0.002 0.000 0.198 126 D C 2.231 178.447 176.300 -0.141 0.000 0.982 126 D CA 1.456 55.393 54.000 -0.104 0.000 0.828 126 D CB -0.435 40.325 40.800 -0.067 0.000 0.967 126 D HN 0.435 nan 8.370 nan 0.000 0.464 127 A N 0.795 123.511 122.820 -0.172 0.000 1.930 127 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 127 A C 2.139 179.476 177.584 -0.413 0.000 1.175 127 A CA 1.582 53.506 52.037 -0.190 0.000 0.627 127 A CB -0.634 18.311 19.000 -0.091 0.000 0.815 127 A HN 0.224 nan 8.150 nan 0.000 0.443 128 Q N -0.581 118.782 119.800 -0.728 0.000 2.119 128 Q HA -0.081 4.258 4.340 -0.002 0.000 0.201 128 Q C 1.993 177.829 176.000 -0.274 0.000 0.972 128 Q CA 1.432 56.752 55.803 -0.805 0.000 0.847 128 Q CB -0.465 27.837 28.738 -0.727 0.000 0.903 128 Q HN 0.574 nan 8.270 nan 0.000 0.433 129 G N 0.243 108.920 108.800 -0.206 0.000 2.418 129 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 129 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 129 G C 1.428 176.261 174.900 -0.112 0.000 1.158 129 G CA 0.773 45.800 45.100 -0.122 0.000 0.771 129 G HN 0.478 nan 8.290 nan 0.000 0.545 130 A N 0.215 122.959 122.820 -0.128 0.000 1.898 130 A HA 0.053 4.372 4.320 -0.002 0.000 0.216 130 A C 2.300 179.814 177.584 -0.116 0.000 1.181 130 A CA 2.165 54.115 52.037 -0.145 0.000 0.620 130 A CB -0.343 18.579 19.000 -0.130 0.000 0.819 130 A HN 0.382 nan 8.150 nan 0.000 0.442 131 M N 0.609 120.197 119.600 -0.019 0.000 2.132 131 M HA -0.114 4.365 4.480 -0.002 0.000 0.263 131 M C 1.696 178.032 176.300 0.061 0.000 1.065 131 M CA 2.190 57.545 55.300 0.092 0.000 1.122 131 M CB -0.861 31.939 32.600 0.334 0.000 1.365 131 M HN 0.508 nan 8.290 nan 0.000 0.411 132 N N 0.002 118.727 118.700 0.042 0.000 2.104 132 N HA -0.218 4.521 4.740 -0.002 0.000 0.190 132 N C 1.736 177.247 175.510 0.002 0.000 1.024 132 N CA 1.857 54.932 53.050 0.041 0.000 0.853 132 N CB -0.225 38.276 38.487 0.023 0.000 1.008 132 N HN 0.476 nan 8.380 nan 0.000 0.424 133 K N -0.496 119.871 120.400 -0.055 0.000 2.057 133 K HA -0.050 4.269 4.320 -0.002 0.000 0.207 133 K C 1.843 178.386 176.600 -0.096 0.000 1.049 133 K CA 1.236 57.469 56.287 -0.090 0.000 0.931 133 K CB -0.254 32.153 32.500 -0.155 0.000 0.714 133 K HN 0.290 nan 8.250 nan 0.000 0.440 134 A N 0.888 123.625 122.820 -0.138 0.000 1.930 134 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 134 A C 2.024 179.651 177.584 0.072 0.000 1.175 134 A CA 1.113 53.092 52.037 -0.098 0.000 0.627 134 A CB -0.453 18.460 19.000 -0.145 0.000 0.815 134 A HN 0.283 nan 8.150 nan 0.000 0.443 135 L N -0.860 120.407 121.223 0.073 0.000 2.156 135 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 135 L C 2.495 179.467 176.870 0.171 0.000 1.095 135 L CA 1.111 56.042 54.840 0.152 0.000 0.770 135 L CB -0.503 41.635 42.059 0.132 0.000 0.914 135 L HN 0.459 nan 8.230 nan 0.000 0.439 136 E N 0.126 120.378 120.200 0.087 0.000 2.106 136 E HA -0.237 4.112 4.350 -0.002 0.000 0.192 136 E C 2.104 178.732 176.600 0.047 0.000 0.984 136 E CA 0.951 57.380 56.400 0.049 0.000 0.806 136 E CB -0.075 29.636 29.700 0.017 0.000 0.750 136 E HN 0.256 nan 8.360 nan 0.000 0.458 137 L N 0.739 122.011 121.223 0.081 0.000 2.046 137 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 137 L C 2.133 179.094 176.870 0.151 0.000 1.077 137 L CA 1.511 56.421 54.840 0.117 0.000 0.747 137 L CB -0.576 41.585 42.059 0.170 0.000 0.896 137 L HN 0.066 nan 8.230 nan 0.000 0.432 138 F N 0.622 120.584 119.950 0.020 0.000 2.095 138 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 138 F C 2.520 178.252 175.800 -0.113 0.000 1.104 138 F CA 1.810 59.756 58.000 -0.089 0.000 1.232 138 F CB -0.408 38.535 39.000 -0.095 0.000 0.987 138 F HN 0.024 nan 8.300 nan 0.000 0.475 139 R N 0.344 120.671 120.500 -0.288 0.000 2.096 139 R HA -0.166 4.173 4.340 -0.002 0.000 0.235 139 R C 2.385 178.493 176.300 -0.319 0.000 1.127 139 R CA 1.563 57.420 56.100 -0.405 0.000 0.968 139 R CB -0.506 29.693 30.300 -0.168 0.000 0.861 139 R HN 0.341 nan 8.270 nan 0.000 0.440 140 K N 0.872 121.168 120.400 -0.173 0.000 2.025 140 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 140 K C 1.250 177.770 176.600 -0.133 0.000 1.049 140 K CA 1.818 58.032 56.287 -0.121 0.000 0.933 140 K CB 0.084 32.554 32.500 -0.049 0.000 0.714 140 K HN 0.001 nan 8.250 nan 0.000 0.438 141 D N 0.746 121.074 120.400 -0.121 0.000 2.149 141 D HA -0.110 4.529 4.640 -0.002 0.000 0.201 141 D C 1.893 178.078 176.300 -0.191 0.000 0.972 141 D CA 0.653 54.602 54.000 -0.084 0.000 0.835 141 D CB 0.034 40.867 40.800 0.055 0.000 0.966 141 D HN 0.193 nan 8.370 nan 0.000 0.476 142 I N 1.117 121.452 120.570 -0.392 0.000 2.252 142 I HA -0.165 4.004 4.170 -0.002 0.000 0.245 142 I C 2.341 178.173 176.117 -0.474 0.000 1.102 142 I CA 0.602 61.605 61.300 -0.495 0.000 1.385 142 I CB -0.891 36.606 38.000 -0.838 0.000 1.064 142 I HN -0.118 nan 8.210 nan 0.000 0.414 143 A N 0.812 123.378 122.820 -0.423 0.000 1.933 143 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 143 A C 2.556 180.083 177.584 -0.094 0.000 1.175 143 A CA 1.875 53.735 52.037 -0.295 0.000 0.628 143 A CB -0.686 18.188 19.000 -0.210 0.000 0.814 143 A HN 0.417 nan 8.150 nan 0.000 0.444 144 A N -0.497 122.274 122.820 -0.082 0.000 1.933 144 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 144 A C 2.032 179.631 177.584 0.026 0.000 1.175 144 A CA 2.101 54.127 52.037 -0.019 0.000 0.628 144 A CB -0.315 18.672 19.000 -0.021 0.000 0.814 144 A HN 0.359 nan 8.150 nan 0.000 0.444 145 K N -1.024 119.392 120.400 0.027 0.000 2.103 145 K HA -0.017 4.302 4.320 -0.002 0.000 0.204 145 K C 1.697 178.414 176.600 0.196 0.000 1.052 145 K CA 0.997 57.336 56.287 0.086 0.000 0.945 145 K CB -0.720 31.821 32.500 0.068 0.000 0.722 145 K HN 0.522 nan 8.250 nan 0.000 0.443 146 Y N 1.575 121.884 120.300 0.015 0.000 2.114 146 Y HA -0.227 4.321 4.550 -0.003 0.000 0.282 146 Y C 2.282 178.224 175.900 0.069 0.000 1.165 146 Y CA 1.258 59.407 58.100 0.082 0.000 1.148 146 Y CB -0.579 37.956 38.460 0.124 0.000 0.972 146 Y HN 0.090 nan 8.280 nan 0.000 0.504 147 K N 0.481 120.998 120.400 0.195 0.000 2.063 147 K HA -0.223 4.096 4.320 -0.002 0.000 0.208 147 K C 1.830 178.468 176.600 0.064 0.000 1.048 147 K CA 1.977 58.317 56.287 0.089 0.000 0.928 147 K CB -0.163 32.366 32.500 0.047 0.000 0.713 147 K HN 0.386 nan 8.250 nan 0.000 0.442 148 E N 0.340 120.579 120.200 0.065 0.000 2.204 148 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 148 E C 1.787 178.411 176.600 0.040 0.000 0.990 148 E CA 0.924 57.351 56.400 0.044 0.000 0.821 148 E CB 0.022 29.747 29.700 0.041 0.000 0.750 148 E HN 0.350 nan 8.360 nan 0.000 0.477 149 L N -0.668 120.588 121.223 0.055 0.000 2.558 149 L HA 0.138 4.477 4.340 -0.002 0.000 0.225 149 L C 1.292 178.176 176.870 0.023 0.000 1.128 149 L CA 0.394 55.251 54.840 0.030 0.000 0.868 149 L CB 0.131 42.201 42.059 0.018 0.000 1.006 149 L HN 0.286 nan 8.230 nan 0.000 0.454 150 G N -1.005 107.820 108.800 0.041 0.000 2.131 150 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.223 150 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.223 150 G C 0.126 175.065 174.900 0.066 0.000 0.990 150 G CA 0.346 45.466 45.100 0.033 0.000 0.671 150 G HN 0.328 nan 8.290 nan 0.000 0.521 151 Y N -0.618 119.625 120.300 -0.094 0.000 2.972 151 Y HA 0.367 4.918 4.550 0.002 0.000 0.229 151 Y C 1.755 177.614 175.900 -0.068 0.000 0.980 151 Y CA 1.485 59.499 58.100 -0.143 0.000 1.475 151 Y CB 0.096 38.359 38.460 -0.328 0.000 1.459 151 Y HN 0.166 nan 8.280 nan 0.000 0.460 152 Q N 1.547 121.355 119.800 0.014 0.000 2.401 152 Q HA -0.163 4.176 4.340 -0.002 0.000 0.244 152 Q C 0.218 176.075 176.000 -0.239 0.000 0.941 152 Q CA 0.956 56.786 55.803 0.044 0.000 1.179 152 Q CB -1.778 26.965 28.738 0.009 0.000 1.665 152 Q HN 0.725 nan 8.270 nan 0.000 0.547 153 G N 0.000 108.227 108.800 -0.955 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 153 G CA 0.000 44.587 45.100 -0.856 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925