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 1cio_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKV 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 0.000 176.296 176.300 -0.007 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 0 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 1 V N 1.932 121.836 119.914 -0.016 0.000 2.623 1 V HA 0.549 4.669 4.120 -0.001 0.000 0.304 1 V C -0.839 175.231 176.094 -0.041 0.000 1.054 1 V CA -0.608 61.692 62.300 0.001 0.000 0.882 1 V CB 1.864 33.694 31.823 0.011 0.000 1.002 1 V HN 0.716 nan 8.190 nan 0.000 0.424 2 L N 3.715 124.895 121.223 -0.071 0.000 2.375 2 L HA 0.538 4.878 4.340 -0.001 0.000 0.271 2 L C 0.958 177.765 176.870 -0.104 0.000 1.107 2 L CA 0.724 55.395 54.840 -0.280 0.000 0.806 2 L CB 1.726 43.218 42.059 -0.944 0.000 1.146 2 L HN 0.920 nan 8.230 nan 0.000 0.447 3 S N 0.742 116.372 115.700 -0.116 0.000 2.614 3 S HA 0.142 4.612 4.470 -0.001 0.000 0.265 3 S C 0.989 175.641 174.600 0.088 0.000 1.303 3 S CA -0.214 57.988 58.200 0.003 0.000 1.000 3 S CB 0.929 64.117 63.200 -0.020 0.000 0.935 3 S HN 0.642 nan 8.310 nan 0.000 0.551 4 E N 1.740 122.034 120.200 0.157 0.000 2.110 4 E HA -0.022 4.327 4.350 -0.001 0.000 0.193 4 E C 2.000 178.693 176.600 0.154 0.000 0.988 4 E CA 1.930 58.459 56.400 0.216 0.000 0.804 4 E CB -1.153 28.631 29.700 0.140 0.000 0.745 4 E HN 0.857 nan 8.360 nan 0.000 0.458 5 G N 0.096 108.938 108.800 0.070 0.000 2.422 5 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 5 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 5 G C 1.437 176.346 174.900 0.015 0.000 1.146 5 G CA 0.807 45.930 45.100 0.038 0.000 0.769 5 G HN 0.353 nan 8.290 nan 0.000 0.547 6 E N -0.357 119.815 120.200 -0.048 0.000 2.051 6 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 6 E C 2.208 178.739 176.600 -0.115 0.000 0.991 6 E CA 0.908 57.221 56.400 -0.146 0.000 0.799 6 E CB -0.213 29.316 29.700 -0.286 0.000 0.748 6 E HN 0.709 nan 8.360 nan 0.000 0.449 7 W N 1.191 122.501 121.300 0.017 0.000 2.363 7 W HA -0.172 4.488 4.660 -0.000 0.000 0.296 7 W C 2.553 179.095 176.519 0.039 0.000 1.212 7 W CA 0.223 57.581 57.345 0.022 0.000 1.260 7 W CB 0.042 29.512 29.460 0.017 0.000 1.131 7 W HN 0.074 nan 8.180 nan 0.000 0.530 8 Q N 0.336 120.287 119.800 0.253 0.000 2.124 8 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 8 Q C 2.205 178.309 176.000 0.174 0.000 0.977 8 Q CA 1.346 57.258 55.803 0.182 0.000 0.850 8 Q CB -0.965 27.839 28.738 0.110 0.000 0.901 8 Q HN 0.459 nan 8.270 nan 0.000 0.429 9 L N -0.339 120.960 121.223 0.126 0.000 2.046 9 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 9 L C 2.449 179.440 176.870 0.202 0.000 1.077 9 L CA 0.788 55.706 54.840 0.131 0.000 0.747 9 L CB -0.594 41.495 42.059 0.051 0.000 0.896 9 L HN 0.022 nan 8.230 nan 0.000 0.432 10 V N 0.092 120.118 119.914 0.187 0.000 2.261 10 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 10 V C 2.300 178.557 176.094 0.273 0.000 1.047 10 V CA 1.726 64.162 62.300 0.226 0.000 1.015 10 V CB -0.351 31.595 31.823 0.205 0.000 0.642 10 V HN 0.352 nan 8.190 nan 0.000 0.446 11 L N -0.827 120.558 121.223 0.270 0.000 2.291 11 L HA -0.116 4.224 4.340 -0.001 0.000 0.214 11 L C 2.487 179.499 176.870 0.237 0.000 1.120 11 L CA 1.278 56.267 54.840 0.248 0.000 0.799 11 L CB -0.698 41.476 42.059 0.192 0.000 0.925 11 L HN 0.456 nan 8.230 nan 0.000 0.446 12 H N -0.373 118.781 119.070 0.140 0.000 2.326 12 H HA -0.165 4.391 4.556 -0.001 0.000 0.301 12 H C 2.147 177.516 175.328 0.068 0.000 1.081 12 H CA 1.997 58.101 56.048 0.093 0.000 1.334 12 H CB 0.008 29.818 29.762 0.080 0.000 1.385 12 H HN 0.042 nan 8.280 nan 0.000 0.504 13 V N 0.347 120.302 119.914 0.068 0.000 2.548 13 V HA -0.154 3.966 4.120 -0.001 0.000 0.249 13 V C 2.090 178.087 176.094 -0.163 0.000 1.055 13 V CA 1.649 63.895 62.300 -0.089 0.000 1.065 13 V CB -0.595 31.289 31.823 0.102 0.000 0.681 13 V HN 0.697 nan 8.190 nan 0.000 0.462 14 W N 0.508 121.714 121.300 -0.156 0.000 2.374 14 W HA -0.183 4.477 4.660 -0.000 0.000 0.288 14 W C 2.276 178.668 176.519 -0.211 0.000 1.218 14 W CA 1.645 58.884 57.345 -0.177 0.000 1.245 14 W CB -0.245 29.170 29.460 -0.075 0.000 1.126 14 W HN 0.430 nan 8.180 nan 0.000 0.545 15 A N 0.704 123.471 122.820 -0.088 0.000 1.972 15 A HA -0.210 4.109 4.320 -0.001 0.000 0.219 15 A C 1.974 179.392 177.584 -0.278 0.000 1.169 15 A CA 1.537 53.483 52.037 -0.151 0.000 0.635 15 A CB -0.513 18.428 19.000 -0.099 0.000 0.810 15 A HN 0.105 nan 8.150 nan 0.000 0.446 16 K N -0.301 119.869 120.400 -0.384 0.000 2.076 16 K HA 0.012 4.332 4.320 -0.001 0.000 0.204 16 K C 1.961 178.277 176.600 -0.473 0.000 1.051 16 K CA 1.137 57.194 56.287 -0.383 0.000 0.949 16 K CB -1.051 31.163 32.500 -0.478 0.000 0.726 16 K HN 0.327 nan 8.250 nan 0.000 0.443 17 V N 2.332 121.756 119.914 -0.817 0.000 2.324 17 V HA -0.245 3.874 4.120 -0.001 0.000 0.250 17 V C 2.061 177.655 176.094 -0.833 0.000 1.060 17 V CA 1.844 63.418 62.300 -1.209 0.000 1.042 17 V CB -0.503 30.388 31.823 -1.554 0.000 0.650 17 V HN 0.397 nan 8.190 nan 0.000 0.450 18 E N -0.185 119.617 120.200 -0.663 0.000 2.409 18 E HA -0.098 4.251 4.350 -0.001 0.000 0.198 18 E C 2.136 178.608 176.600 -0.212 0.000 1.024 18 E CA 0.820 56.986 56.400 -0.390 0.000 0.861 18 E CB -0.209 29.330 29.700 -0.267 0.000 0.788 18 E HN 0.641 nan 8.360 nan 0.000 0.521 19 A N 1.244 123.953 122.820 -0.185 0.000 2.119 19 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 19 A C 0.908 178.469 177.584 -0.039 0.000 1.153 19 A CA 0.954 52.941 52.037 -0.083 0.000 0.692 19 A CB 0.278 19.249 19.000 -0.048 0.000 0.799 19 A HN 0.093 nan 8.150 nan 0.000 0.458 20 D N -1.359 119.027 120.400 -0.022 0.000 2.823 20 D HA 0.290 4.930 4.640 -0.001 0.000 0.255 20 D C 0.638 176.984 176.300 0.076 0.000 1.257 20 D CA -0.233 53.797 54.000 0.049 0.000 0.803 20 D CB 0.259 41.118 40.800 0.100 0.000 1.384 20 D HN -0.127 nan 8.370 nan 0.000 0.541 21 V N 1.410 121.303 119.914 -0.034 0.000 2.343 21 V HA -0.145 3.974 4.120 -0.001 0.000 0.247 21 V C 2.603 178.695 176.094 -0.005 0.000 1.051 21 V CA 2.132 64.394 62.300 -0.062 0.000 1.036 21 V CB -0.666 31.113 31.823 -0.072 0.000 0.654 21 V HN 0.549 nan 8.190 nan 0.000 0.451 22 A N 0.613 123.431 122.820 -0.003 0.000 1.902 22 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 22 A C 2.414 179.987 177.584 -0.018 0.000 1.181 22 A CA 1.996 54.028 52.037 -0.008 0.000 0.623 22 A CB -1.200 17.795 19.000 -0.008 0.000 0.818 22 A HN 0.525 nan 8.150 nan 0.000 0.443 23 G N -1.292 107.495 108.800 -0.021 0.000 2.404 23 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.215 23 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.215 23 G C 1.395 176.219 174.900 -0.127 0.000 1.174 23 G CA 1.269 46.318 45.100 -0.085 0.000 0.780 23 G HN 0.681 nan 8.290 nan 0.000 0.537 24 H N 0.113 119.122 119.070 -0.102 0.000 2.357 24 H HA 0.049 4.605 4.556 -0.001 0.000 0.301 24 H C 2.822 178.090 175.328 -0.100 0.000 1.082 24 H CA 1.326 57.307 56.048 -0.112 0.000 1.342 24 H CB -0.283 29.380 29.762 -0.165 0.000 1.389 24 H HN 0.358 nan 8.280 nan 0.000 0.511 25 G N -0.080 108.735 108.800 0.025 0.000 2.418 25 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.217 25 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.217 25 G C 1.588 176.448 174.900 -0.067 0.000 1.158 25 G CA 0.803 45.890 45.100 -0.021 0.000 0.771 25 G HN 0.417 nan 8.290 nan 0.000 0.545 26 Q N 0.059 119.814 119.800 -0.075 0.000 2.020 26 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 26 Q C 2.077 178.007 176.000 -0.117 0.000 0.982 26 Q CA 1.775 57.516 55.803 -0.104 0.000 0.838 26 Q CB -0.111 28.573 28.738 -0.089 0.000 0.899 26 Q HN 0.333 nan 8.270 nan 0.000 0.423 27 D N 0.256 120.592 120.400 -0.107 0.000 2.123 27 D HA -0.165 4.475 4.640 -0.001 0.000 0.196 27 D C 1.844 178.091 176.300 -0.088 0.000 0.992 27 D CA 1.164 55.105 54.000 -0.099 0.000 0.833 27 D CB -0.167 40.564 40.800 -0.116 0.000 0.954 27 D HN 0.360 nan 8.370 nan 0.000 0.455 28 I N 0.254 120.778 120.570 -0.077 0.000 2.202 28 I HA -0.207 3.963 4.170 -0.001 0.000 0.242 28 I C 2.343 178.349 176.117 -0.186 0.000 1.091 28 I CA 0.648 61.904 61.300 -0.073 0.000 1.368 28 I CB -0.068 37.921 38.000 -0.018 0.000 1.058 28 I HN -0.024 nan 8.210 nan 0.000 0.410 29 L N 0.172 121.231 121.223 -0.274 0.000 2.093 29 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 29 L C 2.465 178.903 176.870 -0.720 0.000 1.085 29 L CA 1.302 55.785 54.840 -0.595 0.000 0.755 29 L CB -0.374 41.356 42.059 -0.547 0.000 0.904 29 L HN 0.229 nan 8.230 nan 0.000 0.435 30 I N -0.437 119.934 120.570 -0.332 0.000 2.252 30 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 30 I C 2.782 178.804 176.117 -0.159 0.000 1.102 30 I CA 0.802 62.000 61.300 -0.171 0.000 1.385 30 I CB -0.225 37.717 38.000 -0.096 0.000 1.064 30 I HN 0.216 nan 8.210 nan 0.000 0.414 31 R N 1.527 121.927 120.500 -0.167 0.000 2.081 31 R HA -0.194 4.145 4.340 -0.001 0.000 0.235 31 R C 2.118 178.322 176.300 -0.161 0.000 1.131 31 R CA 1.617 57.622 56.100 -0.159 0.000 0.960 31 R CB -0.875 29.346 30.300 -0.130 0.000 0.856 31 R HN 0.273 nan 8.270 nan 0.000 0.436 32 L N -0.325 120.775 121.223 -0.206 0.000 2.017 32 L HA -0.050 4.290 4.340 -0.001 0.000 0.208 32 L C 1.768 178.621 176.870 -0.028 0.000 1.073 32 L CA 1.813 56.573 54.840 -0.133 0.000 0.745 32 L CB -0.662 41.241 42.059 -0.259 0.000 0.894 32 L HN 0.137 nan 8.230 nan 0.000 0.432 33 F N 0.118 120.039 119.950 -0.047 0.000 2.234 33 F HA -0.073 4.454 4.527 -0.001 0.000 0.299 33 F C 2.419 178.165 175.800 -0.089 0.000 1.087 33 F CA 1.018 58.982 58.000 -0.060 0.000 1.340 33 F CB -1.028 37.919 39.000 -0.088 0.000 1.031 33 F HN 0.091 nan 8.300 nan 0.000 0.500 34 K N -0.226 120.206 120.400 0.055 0.000 2.057 34 K HA -0.083 4.237 4.320 -0.001 0.000 0.206 34 K C 2.260 178.778 176.600 -0.136 0.000 1.050 34 K CA 1.539 57.799 56.287 -0.044 0.000 0.935 34 K CB -0.299 32.157 32.500 -0.073 0.000 0.715 34 K HN 0.053 nan 8.250 nan 0.000 0.439 35 S N -0.401 115.161 115.700 -0.229 0.000 2.414 35 S HA -0.028 4.441 4.470 -0.001 0.000 0.227 35 S C 0.310 174.445 174.600 -0.776 0.000 1.022 35 S CA 0.691 58.602 58.200 -0.482 0.000 0.958 35 S CB 0.040 62.924 63.200 -0.526 0.000 0.797 35 S HN 0.303 nan 8.310 nan 0.000 0.493 36 H N -0.481 118.471 119.070 -0.196 0.000 2.488 36 H HA 0.249 4.805 4.556 -0.001 0.000 0.237 36 H C -2.439 172.836 175.328 -0.088 0.000 1.395 36 H CA -1.544 54.344 56.048 -0.266 0.000 1.491 36 H CB 0.891 30.311 29.762 -0.570 0.000 1.567 36 H HN 0.136 nan 8.280 nan 0.000 0.508 37 P HA -0.201 nan 4.420 nan 0.000 0.219 37 P C 1.780 179.115 177.300 0.059 0.000 1.146 37 P CA 1.165 64.289 63.100 0.041 0.000 0.808 37 P CB 0.425 32.127 31.700 0.003 0.000 0.779 38 E N -0.174 120.064 120.200 0.064 0.000 2.204 38 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 38 E C 1.420 178.069 176.600 0.083 0.000 0.990 38 E CA 2.000 58.457 56.400 0.096 0.000 0.821 38 E CB -1.641 28.152 29.700 0.154 0.000 0.750 38 E HN 0.313 nan 8.360 nan 0.000 0.477 39 T N -0.379 114.177 114.554 0.003 0.000 2.962 39 T HA -0.088 4.262 4.350 -0.001 0.000 0.270 39 T C 1.924 176.837 174.700 0.355 0.000 1.088 39 T CA 0.782 62.924 62.100 0.071 0.000 1.127 39 T CB -0.314 68.635 68.868 0.135 0.000 0.883 39 T HN 0.085 nan 8.240 nan 0.000 0.493 40 L N 1.519 122.848 121.223 0.176 0.000 2.191 40 L HA 0.053 4.392 4.340 -0.001 0.000 0.212 40 L C 2.442 179.381 176.870 0.115 0.000 1.103 40 L CA 1.565 56.348 54.840 -0.096 0.000 0.769 40 L CB -0.878 40.959 42.059 -0.369 0.000 0.908 40 L HN 0.312 nan 8.230 nan 0.000 0.438 41 E N -0.782 119.496 120.200 0.130 0.000 2.209 41 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 41 E C 1.650 178.332 176.600 0.136 0.000 0.993 41 E CA 0.685 57.160 56.400 0.124 0.000 0.819 41 E CB 0.112 29.892 29.700 0.133 0.000 0.745 41 E HN 0.395 nan 8.360 nan 0.000 0.477 42 K N -0.133 120.374 120.400 0.178 0.000 2.439 42 K HA -0.029 4.291 4.320 -0.001 0.000 0.197 42 K C 0.022 176.517 176.600 -0.175 0.000 1.041 42 K CA 0.454 56.749 56.287 0.013 0.000 0.970 42 K CB 0.036 32.531 32.500 -0.007 0.000 0.773 42 K HN 0.038 nan 8.250 nan 0.000 0.479 43 F N 1.412 121.380 119.950 0.031 0.000 2.293 43 F HA 0.152 4.679 4.527 -0.001 0.000 0.370 43 F C 1.004 176.729 175.800 -0.126 0.000 1.090 43 F CA -0.771 57.196 58.000 -0.054 0.000 1.133 43 F CB 1.076 40.121 39.000 0.075 0.000 1.360 43 F HN -0.169 nan 8.300 nan 0.000 0.489 44 D N 1.059 121.444 120.400 -0.026 0.000 2.221 44 D HA -0.162 4.478 4.640 -0.001 0.000 0.204 44 D C 2.298 178.546 176.300 -0.086 0.000 0.982 44 D CA 1.098 55.074 54.000 -0.040 0.000 0.857 44 D CB 0.037 40.802 40.800 -0.059 0.000 0.934 44 D HN 0.460 nan 8.370 nan 0.000 0.475 45 R N -0.847 119.500 120.500 -0.255 0.000 2.115 45 R HA -0.083 4.257 4.340 -0.001 0.000 0.230 45 R C 1.024 177.095 176.300 -0.382 0.000 1.111 45 R CA 0.998 56.811 56.100 -0.478 0.000 0.976 45 R CB 0.057 29.761 30.300 -0.993 0.000 0.870 45 R HN 0.124 nan 8.270 nan 0.000 0.445 46 F N -1.111 118.899 119.950 0.099 0.000 2.728 46 F HA 0.306 4.833 4.527 -0.001 0.000 0.314 46 F C 1.509 177.210 175.800 -0.166 0.000 1.094 46 F CA -0.442 57.516 58.000 -0.071 0.000 1.217 46 F CB 0.098 38.949 39.000 -0.249 0.000 1.056 46 F HN -0.211 nan 8.300 nan 0.000 0.577 47 K N 0.563 121.025 120.400 0.103 0.000 2.228 47 K HA -0.215 4.104 4.320 -0.001 0.000 0.205 47 K C 2.100 178.720 176.600 0.033 0.000 1.045 47 K CA 1.804 58.118 56.287 0.045 0.000 0.931 47 K CB -0.235 32.310 32.500 0.075 0.000 0.727 47 K HN 0.438 nan 8.250 nan 0.000 0.458 48 H N -0.563 118.508 119.070 0.003 0.000 2.535 48 H HA 0.058 4.613 4.556 -0.001 0.000 0.273 48 H C 0.205 175.533 175.328 0.000 0.000 0.983 48 H CA -0.009 56.040 56.048 0.002 0.000 1.238 48 H CB -0.475 29.292 29.762 0.008 0.000 1.412 48 H HN 0.054 nan 8.280 nan 0.000 0.562 49 L N 2.022 122.943 121.223 -0.504 0.000 2.455 49 L HA 0.077 4.417 4.340 -0.001 0.000 0.272 49 L C 1.184 177.953 176.870 -0.168 0.000 1.174 49 L CA 0.085 54.706 54.840 -0.366 0.000 0.869 49 L CB 0.962 42.804 42.059 -0.362 0.000 1.130 49 L HN 0.130 nan 8.230 nan 0.000 0.474 50 K N 0.823 121.165 120.400 -0.097 0.000 2.335 50 K HA 0.106 4.425 4.320 -0.001 0.000 0.195 50 K C 0.508 177.078 176.600 -0.049 0.000 1.058 50 K CA 0.461 56.715 56.287 -0.056 0.000 0.988 50 K CB 0.616 33.102 32.500 -0.024 0.000 0.880 50 K HN 0.799 nan 8.250 nan 0.000 0.513 51 T N -2.531 111.993 114.554 -0.051 0.000 2.901 51 T HA 0.204 4.554 4.350 -0.001 0.000 0.293 51 T C 0.761 175.436 174.700 -0.041 0.000 1.084 51 T CA -0.886 61.191 62.100 -0.039 0.000 1.008 51 T CB 2.417 71.268 68.868 -0.028 0.000 1.170 51 T HN 0.061 nan 8.240 nan 0.000 0.509 52 E N 0.547 120.728 120.200 -0.033 0.000 2.118 52 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 52 E C 2.204 178.783 176.600 -0.035 0.000 0.992 52 E CA 1.455 57.836 56.400 -0.032 0.000 0.804 52 E CB -0.502 29.180 29.700 -0.030 0.000 0.741 52 E HN 0.768 nan 8.360 nan 0.000 0.458 53 A N 0.956 123.758 122.820 -0.031 0.000 1.902 53 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 53 A C 1.932 179.498 177.584 -0.029 0.000 1.181 53 A CA 1.718 53.738 52.037 -0.028 0.000 0.623 53 A CB -0.481 18.506 19.000 -0.021 0.000 0.818 53 A HN 0.341 nan 8.150 nan 0.000 0.443 54 E N -0.728 119.452 120.200 -0.034 0.000 2.106 54 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 54 E C 2.103 178.671 176.600 -0.053 0.000 0.984 54 E CA 1.274 57.652 56.400 -0.037 0.000 0.806 54 E CB -0.250 29.422 29.700 -0.047 0.000 0.750 54 E HN 0.663 nan 8.360 nan 0.000 0.458 55 M N 0.604 120.164 119.600 -0.066 0.000 2.117 55 M HA -0.194 4.285 4.480 -0.001 0.000 0.262 55 M C 2.090 178.347 176.300 -0.070 0.000 1.065 55 M CA 1.525 56.778 55.300 -0.079 0.000 1.114 55 M CB -0.234 32.333 32.600 -0.054 0.000 1.361 55 M HN -0.057 nan 8.290 nan 0.000 0.408 56 K N 0.222 120.589 120.400 -0.054 0.000 2.147 56 K HA -0.073 4.247 4.320 -0.001 0.000 0.205 56 K C 1.890 178.467 176.600 -0.038 0.000 1.049 56 K CA 1.351 57.608 56.287 -0.050 0.000 0.936 56 K CB -0.183 32.291 32.500 -0.044 0.000 0.722 56 K HN 0.311 nan 8.250 nan 0.000 0.446 57 A N 0.858 123.661 122.820 -0.028 0.000 2.178 57 A HA 0.010 4.330 4.320 -0.001 0.000 0.211 57 A C 1.061 178.645 177.584 0.000 0.000 1.157 57 A CA 0.050 52.080 52.037 -0.012 0.000 0.780 57 A CB 0.136 19.133 19.000 -0.004 0.000 0.828 57 A HN 0.147 nan 8.150 nan 0.000 0.476 58 S N 0.113 115.807 115.700 -0.009 0.000 2.465 58 S HA 0.184 4.654 4.470 -0.001 0.000 0.280 58 S C 0.920 175.533 174.600 0.022 0.000 1.232 58 S CA -0.243 57.968 58.200 0.019 0.000 1.066 58 S CB 0.556 63.758 63.200 0.004 0.000 0.929 58 S HN 0.383 nan 8.310 nan 0.000 0.494 59 E N 3.753 123.984 120.200 0.051 0.000 2.106 59 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 59 E C 1.280 177.934 176.600 0.090 0.000 0.984 59 E CA 1.360 57.794 56.400 0.056 0.000 0.806 59 E CB -0.111 29.624 29.700 0.059 0.000 0.750 59 E HN 0.826 nan 8.360 nan 0.000 0.458 60 D N -0.646 119.841 120.400 0.146 0.000 2.117 60 D HA -0.093 4.546 4.640 -0.001 0.000 0.198 60 D C 1.896 178.362 176.300 0.277 0.000 0.982 60 D CA 0.600 54.752 54.000 0.253 0.000 0.828 60 D CB -0.007 41.011 40.800 0.363 0.000 0.967 60 D HN 0.162 nan 8.370 nan 0.000 0.464 61 L N 0.318 121.569 121.223 0.047 0.000 2.056 61 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 61 L C 2.177 178.988 176.870 -0.097 0.000 1.078 61 L CA 1.349 55.984 54.840 -0.341 0.000 0.749 61 L CB -0.190 41.538 42.059 -0.551 0.000 0.901 61 L HN -0.053 nan 8.230 nan 0.000 0.433 62 K N -0.077 120.304 120.400 -0.031 0.000 2.057 62 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 62 K C 2.059 178.683 176.600 0.039 0.000 1.049 62 K CA 1.364 57.645 56.287 -0.010 0.000 0.931 62 K CB 0.035 32.531 32.500 -0.006 0.000 0.714 62 K HN 0.292 nan 8.250 nan 0.000 0.440 63 K N -0.520 119.934 120.400 0.089 0.000 2.057 63 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 63 K C 2.192 178.887 176.600 0.158 0.000 1.049 63 K CA 1.684 58.041 56.287 0.117 0.000 0.931 63 K CB -0.403 32.182 32.500 0.143 0.000 0.714 63 K HN 0.348 nan 8.250 nan 0.000 0.440 64 H N 0.567 119.716 119.070 0.131 0.000 2.389 64 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 64 H C 2.063 177.454 175.328 0.104 0.000 1.081 64 H CA 1.644 57.797 56.048 0.175 0.000 1.345 64 H CB -0.426 29.531 29.762 0.326 0.000 1.393 64 H HN 0.271 nan 8.280 nan 0.000 0.520 65 G N -0.151 108.651 108.800 0.003 0.000 2.469 65 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.219 65 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.219 65 G C 1.815 176.685 174.900 -0.050 0.000 1.150 65 G CA 1.297 46.363 45.100 -0.057 0.000 0.763 65 G HN 0.383 nan 8.290 nan 0.000 0.561 66 V N 0.681 120.584 119.914 -0.019 0.000 2.358 66 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 66 V C 3.140 179.229 176.094 -0.008 0.000 1.047 66 V CA 2.301 64.599 62.300 -0.004 0.000 1.035 66 V CB -0.830 31.002 31.823 0.016 0.000 0.658 66 V HN 0.387 nan 8.190 nan 0.000 0.452 67 T N 0.065 114.600 114.554 -0.033 0.000 2.708 67 T HA -0.173 4.177 4.350 -0.001 0.000 0.266 67 T C 1.956 176.622 174.700 -0.057 0.000 1.037 67 T CA 1.747 63.827 62.100 -0.034 0.000 1.146 67 T CB -0.222 68.622 68.868 -0.040 0.000 0.865 67 T HN 0.274 nan 8.240 nan 0.000 0.435 68 V N 1.541 121.366 119.914 -0.149 0.000 2.261 68 V HA -0.117 4.003 4.120 -0.001 0.000 0.246 68 V C 2.505 178.606 176.094 0.011 0.000 1.047 68 V CA 1.540 63.796 62.300 -0.074 0.000 1.015 68 V CB -0.639 31.134 31.823 -0.084 0.000 0.642 68 V HN 0.445 nan 8.190 nan 0.000 0.446 69 L N -0.463 120.785 121.223 0.041 0.000 2.141 69 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 69 L C 2.579 179.566 176.870 0.195 0.000 1.094 69 L CA 1.637 56.570 54.840 0.156 0.000 0.763 69 L CB -0.914 41.206 42.059 0.101 0.000 0.908 69 L HN 0.392 nan 8.230 nan 0.000 0.437 70 T N 0.034 114.650 114.554 0.102 0.000 2.777 70 T HA -0.119 4.230 4.350 -0.001 0.000 0.266 70 T C 2.039 176.782 174.700 0.071 0.000 1.040 70 T CA 1.279 63.437 62.100 0.097 0.000 1.141 70 T CB -0.110 68.794 68.868 0.061 0.000 0.868 70 T HN 0.432 nan 8.240 nan 0.000 0.444 71 A N 1.235 124.081 122.820 0.044 0.000 1.902 71 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 71 A C 2.230 179.787 177.584 -0.045 0.000 1.181 71 A CA 1.204 53.251 52.037 0.016 0.000 0.623 71 A CB -0.778 18.240 19.000 0.031 0.000 0.818 71 A HN 0.400 nan 8.150 nan 0.000 0.443 72 L N 0.143 121.319 121.223 -0.078 0.000 2.056 72 L HA 0.014 4.354 4.340 -0.001 0.000 0.207 72 L C 2.400 179.073 176.870 -0.330 0.000 1.078 72 L CA 2.229 56.918 54.840 -0.252 0.000 0.749 72 L CB -1.074 40.832 42.059 -0.255 0.000 0.901 72 L HN 0.302 nan 8.230 nan 0.000 0.433 73 G N -0.957 107.760 108.800 -0.138 0.000 2.440 73 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 73 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 73 G C 1.601 176.405 174.900 -0.161 0.000 1.154 73 G CA 0.881 45.874 45.100 -0.178 0.000 0.767 73 G HN 0.635 nan 8.290 nan 0.000 0.552 74 A N 0.572 123.353 122.820 -0.065 0.000 1.902 74 A HA 0.077 4.396 4.320 -0.001 0.000 0.217 74 A C 2.407 179.945 177.584 -0.077 0.000 1.181 74 A CA 1.271 53.280 52.037 -0.046 0.000 0.623 74 A CB -0.311 18.685 19.000 -0.006 0.000 0.818 74 A HN 0.386 nan 8.150 nan 0.000 0.443 75 I N -0.364 120.143 120.570 -0.105 0.000 2.202 75 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 75 I C 2.350 178.404 176.117 -0.106 0.000 1.091 75 I CA 1.117 62.371 61.300 -0.077 0.000 1.368 75 I CB -0.333 37.595 38.000 -0.121 0.000 1.058 75 I HN 0.277 nan 8.210 nan 0.000 0.410 76 L N 0.430 121.510 121.223 -0.239 0.000 2.079 76 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 76 L C 2.368 179.079 176.870 -0.266 0.000 1.081 76 L CA 1.481 56.188 54.840 -0.221 0.000 0.752 76 L CB -0.592 41.205 42.059 -0.437 0.000 0.896 76 L HN 0.182 nan 8.230 nan 0.000 0.433 77 K N -0.250 120.010 120.400 -0.233 0.000 2.362 77 K HA -0.106 4.213 4.320 -0.001 0.000 0.200 77 K C 1.736 178.203 176.600 -0.222 0.000 1.046 77 K CA 0.545 56.717 56.287 -0.192 0.000 0.952 77 K CB 0.068 32.505 32.500 -0.104 0.000 0.753 77 K HN 0.099 nan 8.250 nan 0.000 0.466 78 K N 0.964 121.242 120.400 -0.203 0.000 2.486 78 K HA -0.011 4.308 4.320 -0.001 0.000 0.194 78 K C 0.028 176.428 176.600 -0.334 0.000 1.033 78 K CA 0.433 56.616 56.287 -0.174 0.000 1.004 78 K CB 0.028 32.505 32.500 -0.038 0.000 0.798 78 K HN 0.100 nan 8.250 nan 0.000 0.495 79 K N -0.120 119.820 120.400 -0.767 0.000 3.156 79 K HA -0.259 4.060 4.320 -0.001 0.000 0.266 79 K C 0.672 176.742 176.600 -0.883 0.000 0.966 79 K CA 0.309 55.586 56.287 -1.683 0.000 0.719 79 K CB -1.891 29.800 32.500 -1.348 0.000 1.333 79 K HN 0.497 nan 8.250 nan 0.000 0.468 80 G N -0.516 108.012 108.800 -0.453 0.000 2.232 80 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.226 80 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.226 80 G C -0.121 174.353 174.900 -0.709 0.000 0.996 80 G CA 0.251 45.138 45.100 -0.356 0.000 0.626 80 G HN 0.565 nan 8.290 nan 0.000 0.509 81 H N 1.271 120.131 119.070 -0.350 0.000 2.640 81 H HA 0.447 5.003 4.556 -0.000 0.000 0.220 81 H C 1.340 176.581 175.328 -0.145 0.000 1.852 81 H CA 0.449 56.354 56.048 -0.238 0.000 1.275 81 H CB -0.461 29.205 29.762 -0.160 0.000 1.675 81 H HN 0.767 nan 8.280 nan 0.000 0.523 82 H N -1.146 117.945 119.070 0.035 0.000 2.581 82 H HA 0.163 4.719 4.556 -0.001 0.000 0.275 82 H C 0.395 175.746 175.328 0.039 0.000 1.126 82 H CA -0.150 55.917 56.048 0.033 0.000 1.097 82 H CB 0.559 30.341 29.762 0.035 0.000 1.626 82 H HN 0.270 nan 8.280 nan 0.000 0.565 83 E N 2.290 122.613 120.200 0.205 0.000 2.085 83 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 83 E C 2.416 179.085 176.600 0.115 0.000 0.994 83 E CA 1.650 58.146 56.400 0.160 0.000 0.801 83 E CB -0.162 29.590 29.700 0.087 0.000 0.743 83 E HN 0.602 nan 8.360 nan 0.000 0.453 84 A N 0.806 123.682 122.820 0.093 0.000 1.930 84 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 84 A C 1.938 179.565 177.584 0.072 0.000 1.175 84 A CA 1.456 53.534 52.037 0.069 0.000 0.627 84 A CB -0.393 18.638 19.000 0.052 0.000 0.815 84 A HN 0.119 nan 8.150 nan 0.000 0.443 85 E N -0.504 119.748 120.200 0.085 0.000 2.110 85 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 85 E C 1.712 178.354 176.600 0.070 0.000 0.988 85 E CA 0.803 57.248 56.400 0.075 0.000 0.804 85 E CB -0.239 29.506 29.700 0.076 0.000 0.745 85 E HN 0.448 nan 8.360 nan 0.000 0.458 86 L N 0.558 121.823 121.223 0.070 0.000 2.240 86 L HA -0.031 4.308 4.340 -0.001 0.000 0.211 86 L C 1.714 178.613 176.870 0.048 0.000 1.106 86 L CA 1.395 56.257 54.840 0.036 0.000 0.793 86 L CB -0.105 41.947 42.059 -0.012 0.000 0.927 86 L HN -0.030 nan 8.230 nan 0.000 0.446 87 K N -0.103 120.333 120.400 0.060 0.000 2.009 87 K HA -0.143 4.177 4.320 -0.001 0.000 0.210 87 K C -0.481 176.159 176.600 0.067 0.000 1.049 87 K CA 1.875 58.197 56.287 0.059 0.000 0.929 87 K CB -1.215 31.317 32.500 0.053 0.000 0.714 87 K HN 0.319 nan 8.250 nan 0.000 0.440 88 P HA -0.164 nan 4.420 nan 0.000 0.219 88 P C 1.484 178.856 177.300 0.121 0.000 1.150 88 P CA 1.007 64.155 63.100 0.080 0.000 0.814 88 P CB 0.025 31.771 31.700 0.076 0.000 0.787 89 L N -0.198 121.102 121.223 0.129 0.000 2.027 89 L HA -0.114 4.225 4.340 -0.001 0.000 0.206 89 L C 2.337 179.333 176.870 0.210 0.000 1.074 89 L CA 2.139 57.082 54.840 0.172 0.000 0.745 89 L CB -1.217 40.895 42.059 0.088 0.000 0.898 89 L HN -0.050 nan 8.230 nan 0.000 0.433 90 A N -0.613 122.295 122.820 0.147 0.000 1.877 90 A HA -0.305 4.015 4.320 -0.001 0.000 0.216 90 A C 2.205 179.917 177.584 0.214 0.000 1.186 90 A CA 1.908 54.086 52.037 0.236 0.000 0.620 90 A CB -0.649 18.454 19.000 0.173 0.000 0.822 90 A HN 0.623 nan 8.150 nan 0.000 0.443 91 Q N 0.293 120.160 119.800 0.113 0.000 2.050 91 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 91 Q C 2.285 178.261 176.000 -0.039 0.000 0.980 91 Q CA 2.446 58.261 55.803 0.021 0.000 0.840 91 Q CB -0.217 28.526 28.738 0.009 0.000 0.898 91 Q HN 0.790 nan 8.270 nan 0.000 0.424 92 S N -0.877 114.837 115.700 0.024 0.000 2.383 92 S HA -0.176 4.294 4.470 -0.001 0.000 0.227 92 S C 1.496 175.935 174.600 -0.269 0.000 1.026 92 S CA 1.359 59.470 58.200 -0.148 0.000 0.981 92 S CB -0.532 62.655 63.200 -0.021 0.000 0.818 92 S HN 0.526 nan 8.310 nan 0.000 0.472 93 H N 1.348 120.419 119.070 0.001 0.000 2.502 93 H HA 0.466 5.021 4.556 -0.001 0.000 0.283 93 H C 2.297 177.497 175.328 -0.213 0.000 1.015 93 H CA 0.912 57.021 56.048 0.101 0.000 1.298 93 H CB -0.284 29.664 29.762 0.310 0.000 1.411 93 H HN 0.583 nan 8.280 nan 0.000 0.556 94 A N -0.522 122.081 122.820 -0.362 0.000 1.878 94 A HA -0.052 4.267 4.320 -0.001 0.000 0.213 94 A C 2.185 179.240 177.584 -0.881 0.000 1.192 94 A CA 1.603 53.021 52.037 -1.032 0.000 0.619 94 A CB -0.399 18.078 19.000 -0.872 0.000 0.837 94 A HN 0.364 nan 8.150 nan 0.000 0.446 95 T N -0.976 113.273 114.554 -0.509 0.000 3.010 95 T HA 0.052 4.401 4.350 -0.001 0.000 0.252 95 T C 1.937 176.424 174.700 -0.354 0.000 1.047 95 T CA 1.313 63.181 62.100 -0.387 0.000 1.140 95 T CB 0.089 68.806 68.868 -0.253 0.000 0.885 95 T HN 0.482 nan 8.240 nan 0.000 0.464 96 K N 0.080 120.224 120.400 -0.428 0.000 2.108 96 K HA 0.003 4.323 4.320 -0.001 0.000 0.204 96 K C 2.022 178.384 176.600 -0.395 0.000 1.036 96 K CA 0.555 56.574 56.287 -0.446 0.000 0.965 96 K CB 0.110 32.243 32.500 -0.611 0.000 0.804 96 K HN 0.257 nan 8.250 nan 0.000 0.454 97 H N 0.769 119.676 119.070 -0.272 0.000 2.544 97 H HA 0.144 4.699 4.556 -0.001 0.000 0.269 97 H C -0.126 175.061 175.328 -0.235 0.000 0.970 97 H CA 0.518 56.400 56.048 -0.277 0.000 1.219 97 H CB 0.240 29.765 29.762 -0.396 0.000 1.421 97 H HN 0.078 nan 8.280 nan 0.000 0.555 98 K N 0.423 120.683 120.400 -0.234 0.000 3.653 98 K HA -0.111 4.208 4.320 -0.001 0.000 0.275 98 K C -1.024 175.548 176.600 -0.046 0.000 0.962 98 K CA 0.115 56.225 56.287 -0.295 0.000 0.773 98 K CB -1.780 30.618 32.500 -0.169 0.000 1.463 98 K HN 0.019 nan 8.250 nan 0.000 0.450 99 V N 2.189 122.127 119.914 0.041 0.000 2.318 99 V HA 0.280 4.400 4.120 -0.001 0.000 0.271 99 V C -1.440 174.844 176.094 0.316 0.000 1.030 99 V CA -1.683 60.741 62.300 0.208 0.000 0.844 99 V CB 0.928 32.970 31.823 0.365 0.000 1.015 99 V HN 0.258 nan 8.190 nan 0.000 0.460 100 P HA 0.205 nan 4.420 nan 0.000 0.272 100 P C 1.163 178.490 177.300 0.045 0.000 1.230 100 P CA -0.309 62.800 63.100 0.016 0.000 0.788 100 P CB 1.177 32.686 31.700 -0.318 0.000 0.949 101 I N 0.778 121.367 120.570 0.032 0.000 2.194 101 I HA -0.245 3.924 4.170 -0.001 0.000 0.246 101 I C 2.199 178.243 176.117 -0.122 0.000 1.093 101 I CA 1.862 63.121 61.300 -0.069 0.000 1.355 101 I CB -1.311 36.618 38.000 -0.118 0.000 1.046 101 I HN 0.455 nan 8.210 nan 0.000 0.413 102 K N 0.587 120.873 120.400 -0.189 0.000 2.113 102 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 102 K C 2.030 178.319 176.600 -0.518 0.000 1.047 102 K CA 1.537 57.612 56.287 -0.354 0.000 0.928 102 K CB -0.297 32.004 32.500 -0.332 0.000 0.716 102 K HN 0.197 nan 8.250 nan 0.000 0.446 103 Y N 0.134 120.190 120.300 -0.407 0.000 2.395 103 Y HA 0.023 4.573 4.550 -0.001 0.000 0.293 103 Y C 1.753 177.626 175.900 -0.046 0.000 1.123 103 Y CA 0.449 58.411 58.100 -0.230 0.000 1.227 103 Y CB -0.338 38.171 38.460 0.081 0.000 1.012 103 Y HN -0.004 nan 8.280 nan 0.000 0.552 104 L N -0.496 120.799 121.223 0.119 0.000 2.156 104 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 104 L C 2.084 179.010 176.870 0.094 0.000 1.095 104 L CA 1.117 56.039 54.840 0.136 0.000 0.770 104 L CB -0.387 41.716 42.059 0.074 0.000 0.914 104 L HN 0.168 nan 8.230 nan 0.000 0.439 105 E N -0.145 120.041 120.200 -0.024 0.000 2.077 105 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 105 E C 2.146 178.822 176.600 0.126 0.000 0.989 105 E CA 1.122 57.526 56.400 0.007 0.000 0.800 105 E CB -0.093 29.561 29.700 -0.076 0.000 0.746 105 E HN 0.301 nan 8.360 nan 0.000 0.452 106 F N 0.784 120.731 119.950 -0.005 0.000 2.126 106 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 106 F C 2.296 178.118 175.800 0.036 0.000 1.096 106 F CA 0.625 58.559 58.000 -0.110 0.000 1.255 106 F CB -0.756 38.031 39.000 -0.354 0.000 0.997 106 F HN 0.029 nan 8.300 nan 0.000 0.479 107 I N -0.986 119.739 120.570 0.258 0.000 2.546 107 I HA -0.234 3.935 4.170 -0.001 0.000 0.255 107 I C 2.221 178.436 176.117 0.162 0.000 1.163 107 I CA 0.734 62.147 61.300 0.188 0.000 1.457 107 I CB -0.199 37.912 38.000 0.186 0.000 1.092 107 I HN -0.005 nan 8.210 nan 0.000 0.434 108 S N 0.481 116.283 115.700 0.169 0.000 2.359 108 S HA -0.283 4.187 4.470 -0.001 0.000 0.224 108 S C 1.844 176.541 174.600 0.163 0.000 1.035 108 S CA 1.829 60.120 58.200 0.152 0.000 1.018 108 S CB -0.330 62.958 63.200 0.146 0.000 0.876 108 S HN 0.564 nan 8.310 nan 0.000 0.448 109 E N 1.272 121.581 120.200 0.183 0.000 2.085 109 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 109 E C 2.117 178.823 176.600 0.177 0.000 0.994 109 E CA 1.123 57.635 56.400 0.188 0.000 0.801 109 E CB -0.274 29.561 29.700 0.225 0.000 0.743 109 E HN 0.474 nan 8.360 nan 0.000 0.453 110 A N 0.994 123.906 122.820 0.153 0.000 1.902 110 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 110 A C 2.168 179.833 177.584 0.135 0.000 1.181 110 A CA 1.339 53.442 52.037 0.111 0.000 0.623 110 A CB -0.577 18.454 19.000 0.052 0.000 0.818 110 A HN 0.346 nan 8.150 nan 0.000 0.443 111 I N -0.427 120.221 120.570 0.129 0.000 2.179 111 I HA -0.262 3.907 4.170 -0.001 0.000 0.242 111 I C 2.294 178.480 176.117 0.115 0.000 1.088 111 I CA 1.401 62.775 61.300 0.122 0.000 1.357 111 I CB -0.312 37.768 38.000 0.134 0.000 1.051 111 I HN 0.294 nan 8.210 nan 0.000 0.409 112 I N 0.025 120.697 120.570 0.170 0.000 2.226 112 I HA -0.358 3.812 4.170 -0.001 0.000 0.245 112 I C 2.653 178.890 176.117 0.200 0.000 1.100 112 I CA 1.715 63.151 61.300 0.228 0.000 1.374 112 I CB -0.572 37.604 38.000 0.292 0.000 1.057 112 I HN 0.321 nan 8.210 nan 0.000 0.413 113 H N 0.526 119.656 119.070 0.100 0.000 2.321 113 H HA -0.143 4.413 4.556 -0.001 0.000 0.300 113 H C 2.147 177.519 175.328 0.074 0.000 1.087 113 H CA 2.127 58.228 56.048 0.089 0.000 1.319 113 H CB -0.075 29.718 29.762 0.051 0.000 1.379 113 H HN 0.043 nan 8.280 nan 0.000 0.501 114 V N 0.864 120.844 119.914 0.110 0.000 2.358 114 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 114 V C 2.666 178.716 176.094 -0.073 0.000 1.047 114 V CA 1.732 64.037 62.300 0.007 0.000 1.035 114 V CB -0.563 31.297 31.823 0.061 0.000 0.658 114 V HN 0.439 nan 8.190 nan 0.000 0.452 115 L N -0.422 120.719 121.223 -0.137 0.000 2.046 115 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 115 L C 2.593 179.272 176.870 -0.318 0.000 1.077 115 L CA 2.162 56.813 54.840 -0.315 0.000 0.747 115 L CB -0.880 40.642 42.059 -0.895 0.000 0.896 115 L HN 0.465 nan 8.230 nan 0.000 0.432 116 H N -0.193 118.707 119.070 -0.284 0.000 2.387 116 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 116 H C 2.373 177.662 175.328 -0.064 0.000 1.090 116 H CA 1.806 57.886 56.048 0.052 0.000 1.332 116 H CB 0.208 30.070 29.762 0.167 0.000 1.386 116 H HN 0.131 nan 8.280 nan 0.000 0.516 117 S N -0.141 115.461 115.700 -0.163 0.000 2.368 117 S HA -0.042 4.427 4.470 -0.001 0.000 0.224 117 S C 2.010 176.455 174.600 -0.258 0.000 1.029 117 S CA 1.201 59.256 58.200 -0.241 0.000 0.988 117 S CB -0.002 63.041 63.200 -0.260 0.000 0.838 117 S HN 0.472 nan 8.310 nan 0.000 0.462 118 R N -0.054 120.265 120.500 -0.302 0.000 2.173 118 R HA 0.135 4.474 4.340 -0.001 0.000 0.208 118 R C 0.220 176.105 176.300 -0.692 0.000 1.035 118 R CA 0.689 56.485 56.100 -0.507 0.000 1.004 118 R CB 0.126 30.045 30.300 -0.635 0.000 0.917 118 R HN 0.416 nan 8.270 nan 0.000 0.462 119 H N -0.138 118.878 119.070 -0.091 0.000 2.591 119 H HA 0.185 4.740 4.556 -0.001 0.000 0.241 119 H C -1.921 173.414 175.328 0.012 0.000 1.292 119 H CA -1.648 54.378 56.048 -0.037 0.000 1.022 119 H CB 0.971 30.710 29.762 -0.038 0.000 1.875 119 H HN 0.080 nan 8.280 nan 0.000 0.570 120 P HA -0.119 nan 4.420 nan 0.000 0.218 120 P C 1.774 179.119 177.300 0.074 0.000 1.148 120 P CA 1.230 64.321 63.100 -0.015 0.000 0.822 120 P CB 0.004 31.630 31.700 -0.123 0.000 0.784 121 G N -0.485 108.362 108.800 0.079 0.000 2.484 121 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 121 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 121 G C 1.352 176.337 174.900 0.141 0.000 1.130 121 G CA 0.287 45.441 45.100 0.091 0.000 0.784 121 G HN 0.257 nan 8.290 nan 0.000 0.543 122 N N -0.696 118.126 118.700 0.205 0.000 2.204 122 N HA 0.168 4.908 4.740 -0.001 0.000 0.219 122 N C -0.833 174.886 175.510 0.348 0.000 1.151 122 N CA -0.257 52.948 53.050 0.260 0.000 0.867 122 N CB 0.727 39.355 38.487 0.236 0.000 1.043 122 N HN 0.213 nan 8.380 nan 0.000 0.516 123 F N 0.754 120.769 119.950 0.109 0.000 2.541 123 F HA 0.428 4.954 4.527 -0.001 0.000 0.368 123 F C 0.887 176.755 175.800 0.114 0.000 1.530 123 F CA -0.902 57.168 58.000 0.118 0.000 1.102 123 F CB 0.119 39.206 39.000 0.145 0.000 1.382 123 F HN -0.171 nan 8.300 nan 0.000 0.541 124 G N 0.398 109.220 108.800 0.036 0.000 2.570 124 G HA2 0.358 4.317 3.960 -0.001 0.000 0.276 124 G HA3 0.358 4.317 3.960 -0.001 0.000 0.276 124 G C 1.111 175.935 174.900 -0.126 0.000 1.346 124 G CA 0.035 45.130 45.100 -0.010 0.000 1.034 124 G HN 0.464 nan 8.290 nan 0.000 0.512 125 A N -0.715 122.057 122.820 -0.079 0.000 1.902 125 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 125 A C 2.006 179.506 177.584 -0.141 0.000 1.181 125 A CA 2.244 54.217 52.037 -0.107 0.000 0.623 125 A CB -0.477 18.490 19.000 -0.055 0.000 0.818 125 A HN 0.534 nan 8.150 nan 0.000 0.443 126 D N 0.075 120.410 120.400 -0.108 0.000 2.117 126 D HA -0.034 4.605 4.640 -0.001 0.000 0.198 126 D C 2.231 178.446 176.300 -0.141 0.000 0.982 126 D CA 1.497 55.435 54.000 -0.103 0.000 0.828 126 D CB -0.473 40.287 40.800 -0.066 0.000 0.967 126 D HN 0.429 nan 8.370 nan 0.000 0.464 127 A N 0.849 123.567 122.820 -0.169 0.000 1.933 127 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 127 A C 2.148 179.478 177.584 -0.424 0.000 1.175 127 A CA 1.685 53.606 52.037 -0.193 0.000 0.628 127 A CB -0.659 18.285 19.000 -0.093 0.000 0.814 127 A HN 0.239 nan 8.150 nan 0.000 0.444 128 Q N -0.579 118.778 119.800 -0.740 0.000 2.084 128 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 128 Q C 2.044 177.876 176.000 -0.280 0.000 0.978 128 Q CA 1.597 56.922 55.803 -0.797 0.000 0.844 128 Q CB -0.525 27.805 28.738 -0.680 0.000 0.898 128 Q HN 0.564 nan 8.270 nan 0.000 0.426 129 G N 0.253 108.930 108.800 -0.205 0.000 2.418 129 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.217 129 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.217 129 G C 1.438 176.270 174.900 -0.114 0.000 1.158 129 G CA 0.859 45.886 45.100 -0.122 0.000 0.771 129 G HN 0.497 nan 8.290 nan 0.000 0.545 130 A N 0.189 122.932 122.820 -0.127 0.000 1.898 130 A HA 0.054 4.374 4.320 -0.001 0.000 0.216 130 A C 2.304 179.822 177.584 -0.110 0.000 1.181 130 A CA 2.162 54.117 52.037 -0.138 0.000 0.620 130 A CB -0.336 18.592 19.000 -0.120 0.000 0.819 130 A HN 0.396 nan 8.150 nan 0.000 0.442 131 M N 0.501 120.091 119.600 -0.016 0.000 2.132 131 M HA -0.102 4.377 4.480 -0.001 0.000 0.263 131 M C 1.686 178.018 176.300 0.053 0.000 1.065 131 M CA 2.173 57.525 55.300 0.086 0.000 1.122 131 M CB -0.776 32.023 32.600 0.333 0.000 1.365 131 M HN 0.489 nan 8.290 nan 0.000 0.411 132 N N 0.037 118.758 118.700 0.036 0.000 2.104 132 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 132 N C 1.724 177.229 175.510 -0.008 0.000 1.024 132 N CA 1.805 54.873 53.050 0.031 0.000 0.853 132 N CB -0.192 38.304 38.487 0.014 0.000 1.008 132 N HN 0.463 nan 8.380 nan 0.000 0.424 133 K N -0.449 119.914 120.400 -0.062 0.000 2.057 133 K HA -0.056 4.264 4.320 -0.001 0.000 0.207 133 K C 1.880 178.417 176.600 -0.105 0.000 1.049 133 K CA 1.229 57.458 56.287 -0.097 0.000 0.931 133 K CB -0.265 32.139 32.500 -0.159 0.000 0.714 133 K HN 0.285 nan 8.250 nan 0.000 0.440 134 A N 0.953 123.683 122.820 -0.150 0.000 1.902 134 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 134 A C 2.034 179.648 177.584 0.049 0.000 1.181 134 A CA 1.272 53.240 52.037 -0.115 0.000 0.623 134 A CB -0.525 18.393 19.000 -0.138 0.000 0.818 134 A HN 0.285 nan 8.150 nan 0.000 0.443 135 L N -1.048 120.204 121.223 0.049 0.000 2.156 135 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 135 L C 2.571 179.536 176.870 0.159 0.000 1.095 135 L CA 1.389 56.300 54.840 0.117 0.000 0.770 135 L CB -0.402 41.714 42.059 0.094 0.000 0.914 135 L HN 0.576 nan 8.230 nan 0.000 0.439 136 E N 0.676 120.924 120.200 0.081 0.000 2.106 136 E HA -0.257 4.093 4.350 -0.001 0.000 0.192 136 E C 2.219 178.850 176.600 0.051 0.000 0.984 136 E CA 0.977 57.407 56.400 0.050 0.000 0.806 136 E CB 0.066 29.775 29.700 0.015 0.000 0.750 136 E HN 0.294 nan 8.360 nan 0.000 0.458 137 L N 0.602 121.872 121.223 0.078 0.000 2.017 137 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 137 L C 2.148 179.110 176.870 0.152 0.000 1.073 137 L CA 1.770 56.680 54.840 0.115 0.000 0.745 137 L CB -0.855 41.300 42.059 0.160 0.000 0.894 137 L HN 0.247 nan 8.230 nan 0.000 0.432 138 F N 0.631 120.589 119.950 0.013 0.000 2.065 138 F HA -0.253 4.274 4.527 0.000 0.000 0.298 138 F C 2.551 178.282 175.800 -0.115 0.000 1.112 138 F CA 1.991 59.931 58.000 -0.099 0.000 1.212 138 F CB -0.395 38.540 39.000 -0.108 0.000 0.975 138 F HN 0.030 nan 8.300 nan 0.000 0.476 139 R N 0.316 120.704 120.500 -0.185 0.000 2.096 139 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 139 R C 2.408 178.536 176.300 -0.285 0.000 1.127 139 R CA 1.618 57.518 56.100 -0.333 0.000 0.968 139 R CB -0.515 29.715 30.300 -0.118 0.000 0.861 139 R HN 0.358 nan 8.270 nan 0.000 0.440 140 K N 0.915 121.225 120.400 -0.149 0.000 2.057 140 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 140 K C 1.115 177.639 176.600 -0.126 0.000 1.049 140 K CA 1.918 58.139 56.287 -0.109 0.000 0.931 140 K CB 0.066 32.539 32.500 -0.045 0.000 0.714 140 K HN -0.017 nan 8.250 nan 0.000 0.440 141 D N 0.792 121.121 120.400 -0.118 0.000 2.183 141 D HA -0.075 4.565 4.640 -0.001 0.000 0.203 141 D C 1.921 178.103 176.300 -0.198 0.000 0.969 141 D CA 0.680 54.629 54.000 -0.086 0.000 0.842 141 D CB 0.056 40.894 40.800 0.064 0.000 0.957 141 D HN 0.219 nan 8.370 nan 0.000 0.484 142 I N 0.962 121.290 120.570 -0.402 0.000 2.315 142 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 142 I C 2.305 178.117 176.117 -0.508 0.000 1.117 142 I CA 0.629 61.621 61.300 -0.515 0.000 1.404 142 I CB -0.662 36.841 38.000 -0.827 0.000 1.071 142 I HN -0.094 nan 8.210 nan 0.000 0.419 143 A N 0.946 123.505 122.820 -0.434 0.000 1.902 143 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 143 A C 2.560 180.084 177.584 -0.100 0.000 1.181 143 A CA 1.833 53.692 52.037 -0.297 0.000 0.623 143 A CB -0.641 18.235 19.000 -0.206 0.000 0.818 143 A HN 0.419 nan 8.150 nan 0.000 0.443 144 A N -0.542 122.227 122.820 -0.086 0.000 1.930 144 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 144 A C 2.106 179.702 177.584 0.020 0.000 1.175 144 A CA 1.629 53.653 52.037 -0.022 0.000 0.627 144 A CB -0.298 18.688 19.000 -0.023 0.000 0.815 144 A HN 0.367 nan 8.150 nan 0.000 0.443 145 K N -1.188 119.220 120.400 0.014 0.000 2.103 145 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 145 K C 1.782 178.498 176.600 0.193 0.000 1.052 145 K CA 0.961 57.294 56.287 0.077 0.000 0.945 145 K CB -0.477 32.057 32.500 0.057 0.000 0.722 145 K HN 0.562 nan 8.250 nan 0.000 0.443 146 Y N 1.889 122.199 120.300 0.017 0.000 2.151 146 Y HA -0.233 4.316 4.550 -0.002 0.000 0.284 146 Y C 2.251 178.187 175.900 0.060 0.000 1.166 146 Y CA 1.301 59.447 58.100 0.077 0.000 1.163 146 Y CB -0.404 38.117 38.460 0.101 0.000 0.974 146 Y HN -0.052 nan 8.280 nan 0.000 0.511 147 K N 0.318 120.827 120.400 0.182 0.000 2.057 147 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 147 K C 1.994 178.633 176.600 0.066 0.000 1.050 147 K CA 1.535 57.874 56.287 0.087 0.000 0.935 147 K CB -0.407 32.120 32.500 0.046 0.000 0.715 147 K HN 0.387 nan 8.250 nan 0.000 0.439 148 E N 0.060 120.300 120.200 0.067 0.000 2.110 148 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 148 E C 1.598 178.224 176.600 0.044 0.000 0.988 148 E CA 0.905 57.333 56.400 0.047 0.000 0.804 148 E CB -0.080 29.646 29.700 0.044 0.000 0.745 148 E HN 0.195 nan 8.360 nan 0.000 0.458 149 L N -0.826 120.432 121.223 0.059 0.000 2.492 149 L HA 0.115 4.454 4.340 -0.001 0.000 0.223 149 L C 1.405 178.289 176.870 0.023 0.000 1.132 149 L CA 0.465 55.325 54.840 0.033 0.000 0.850 149 L CB 0.165 42.241 42.059 0.027 0.000 0.966 149 L HN 0.319 nan 8.230 nan 0.000 0.454 150 G N -1.340 107.486 108.800 0.044 0.000 2.144 150 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.218 150 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.218 150 G C 0.375 175.321 174.900 0.076 0.000 0.988 150 G CA 0.229 45.353 45.100 0.039 0.000 0.659 150 G HN 0.245 nan 8.290 nan 0.000 0.522 151 Y N 0.216 120.459 120.300 -0.094 0.000 2.351 151 Y HA 0.282 4.833 4.550 0.002 0.000 0.291 151 Y C 2.107 177.961 175.900 -0.076 0.000 1.153 151 Y CA 2.186 60.197 58.100 -0.149 0.000 1.193 151 Y CB 0.025 38.272 38.460 -0.355 0.000 1.187 151 Y HN 0.424 nan 8.280 nan 0.000 0.524 152 Q N -0.549 119.231 119.800 -0.034 0.000 2.284 152 Q HA -0.230 4.110 4.340 -0.001 0.000 0.205 152 Q C 0.702 176.535 176.000 -0.279 0.000 0.682 152 Q CA 0.963 56.711 55.803 -0.092 0.000 1.401 152 Q CB -2.174 26.516 28.738 -0.081 0.000 1.643 152 Q HN 0.591 nan 8.270 nan 0.000 0.717 153 G N 0.000 108.328 108.800 -0.787 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.666 45.100 -0.723 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925