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 1mod_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKTGVTVL 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 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 1 V N 1.739 121.647 119.914 -0.010 0.000 2.653 1 V HA 0.416 4.535 4.120 -0.002 0.000 0.298 1 V C -0.976 175.099 176.094 -0.033 0.000 1.097 1 V CA -0.516 61.788 62.300 0.007 0.000 0.908 1 V CB 1.940 33.773 31.823 0.016 0.000 1.024 1 V HN 0.734 nan 8.190 nan 0.000 0.435 2 L N 4.135 125.314 121.223 -0.073 0.000 2.380 2 L HA 0.473 4.812 4.340 -0.002 0.000 0.273 2 L C 1.035 177.833 176.870 -0.119 0.000 1.138 2 L CA 0.818 55.489 54.840 -0.281 0.000 0.832 2 L CB 1.569 43.068 42.059 -0.933 0.000 1.124 2 L HN 0.914 nan 8.230 nan 0.000 0.454 3 S N 1.045 116.676 115.700 -0.115 0.000 2.614 3 S HA 0.134 4.603 4.470 -0.002 0.000 0.265 3 S C 0.983 175.630 174.600 0.078 0.000 1.303 3 S CA -0.344 57.858 58.200 0.004 0.000 1.000 3 S CB 0.991 64.182 63.200 -0.016 0.000 0.935 3 S HN 0.652 nan 8.310 nan 0.000 0.551 4 E N 1.733 122.027 120.200 0.157 0.000 2.118 4 E HA -0.047 4.302 4.350 -0.002 0.000 0.195 4 E C 1.977 178.667 176.600 0.151 0.000 0.992 4 E CA 1.877 58.410 56.400 0.221 0.000 0.804 4 E CB -1.121 28.666 29.700 0.145 0.000 0.741 4 E HN 0.857 nan 8.360 nan 0.000 0.458 5 G N 0.150 108.990 108.800 0.066 0.000 2.422 5 G HA2 -0.278 3.682 3.960 -0.002 0.000 0.218 5 G HA3 -0.278 3.682 3.960 -0.002 0.000 0.218 5 G C 1.401 176.306 174.900 0.008 0.000 1.146 5 G CA 0.836 45.956 45.100 0.032 0.000 0.769 5 G HN 0.363 nan 8.290 nan 0.000 0.547 6 E N -0.349 119.817 120.200 -0.055 0.000 2.047 6 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 6 E C 2.221 178.751 176.600 -0.118 0.000 0.987 6 E CA 0.765 57.080 56.400 -0.142 0.000 0.799 6 E CB -0.242 29.291 29.700 -0.279 0.000 0.752 6 E HN 0.685 nan 8.360 nan 0.000 0.449 7 W N 1.781 123.091 121.300 0.018 0.000 2.325 7 W HA -0.218 4.442 4.660 -0.001 0.000 0.299 7 W C 2.526 179.069 176.519 0.039 0.000 1.215 7 W CA 0.851 58.210 57.345 0.023 0.000 1.244 7 W CB -0.062 29.408 29.460 0.018 0.000 1.140 7 W HN 0.156 nan 8.180 nan 0.000 0.523 8 Q N 0.084 120.032 119.800 0.246 0.000 2.030 8 Q HA -0.237 4.102 4.340 -0.002 0.000 0.204 8 Q C 2.225 178.322 176.000 0.161 0.000 0.986 8 Q CA 1.784 57.689 55.803 0.171 0.000 0.843 8 Q CB -0.784 28.011 28.738 0.096 0.000 0.904 8 Q HN 0.396 nan 8.270 nan 0.000 0.420 9 L N -0.028 121.262 121.223 0.110 0.000 2.127 9 L HA -0.200 4.139 4.340 -0.002 0.000 0.211 9 L C 2.342 179.331 176.870 0.198 0.000 1.089 9 L CA 0.719 55.632 54.840 0.123 0.000 0.757 9 L CB -0.375 41.716 42.059 0.053 0.000 0.899 9 L HN 0.111 nan 8.230 nan 0.000 0.434 10 V N -0.156 119.868 119.914 0.183 0.000 2.379 10 V HA -0.232 3.887 4.120 -0.002 0.000 0.245 10 V C 2.199 178.457 176.094 0.273 0.000 1.044 10 V CA 1.433 63.864 62.300 0.219 0.000 1.036 10 V CB -0.188 31.745 31.823 0.183 0.000 0.664 10 V HN 0.355 nan 8.190 nan 0.000 0.453 11 L N -0.838 120.551 121.223 0.277 0.000 2.395 11 L HA -0.067 4.272 4.340 -0.002 0.000 0.218 11 L C 2.429 179.455 176.870 0.261 0.000 1.130 11 L CA 0.986 55.981 54.840 0.258 0.000 0.826 11 L CB -0.621 41.562 42.059 0.207 0.000 0.941 11 L HN 0.441 nan 8.230 nan 0.000 0.451 12 H N -0.330 118.823 119.070 0.137 0.000 2.333 12 H HA -0.142 4.413 4.556 -0.002 0.000 0.302 12 H C 2.139 177.505 175.328 0.063 0.000 1.075 12 H CA 1.884 57.986 56.048 0.090 0.000 1.348 12 H CB 0.006 29.816 29.762 0.081 0.000 1.393 12 H HN 0.008 nan 8.280 nan 0.000 0.509 13 V N 0.422 120.406 119.914 0.117 0.000 2.515 13 V HA -0.169 3.950 4.120 -0.002 0.000 0.250 13 V C 2.052 178.061 176.094 -0.142 0.000 1.058 13 V CA 1.625 63.886 62.300 -0.065 0.000 1.064 13 V CB -0.569 31.337 31.823 0.137 0.000 0.675 13 V HN 0.681 nan 8.190 nan 0.000 0.461 14 W N 0.236 121.453 121.300 -0.137 0.000 2.425 14 W HA -0.137 4.522 4.660 -0.001 0.000 0.277 14 W C 2.236 178.633 176.519 -0.203 0.000 1.231 14 W CA 1.282 58.528 57.345 -0.166 0.000 1.248 14 W CB -0.134 29.286 29.460 -0.067 0.000 1.117 14 W HN 0.418 nan 8.180 nan 0.000 0.568 15 A N 0.610 123.393 122.820 -0.063 0.000 2.015 15 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 15 A C 1.966 179.380 177.584 -0.283 0.000 1.163 15 A CA 1.330 53.288 52.037 -0.132 0.000 0.646 15 A CB -0.448 18.506 19.000 -0.077 0.000 0.806 15 A HN 0.057 nan 8.150 nan 0.000 0.448 16 K N -0.261 119.889 120.400 -0.417 0.000 2.076 16 K HA 0.011 4.330 4.320 -0.002 0.000 0.204 16 K C 1.977 178.222 176.600 -0.591 0.000 1.051 16 K CA 1.170 57.172 56.287 -0.475 0.000 0.949 16 K CB -1.108 30.983 32.500 -0.681 0.000 0.726 16 K HN 0.319 nan 8.250 nan 0.000 0.443 17 V N 2.223 121.578 119.914 -0.931 0.000 2.282 17 V HA -0.241 3.878 4.120 -0.002 0.000 0.249 17 V C 2.012 177.575 176.094 -0.885 0.000 1.057 17 V CA 1.824 63.318 62.300 -1.344 0.000 1.032 17 V CB -0.524 30.305 31.823 -1.657 0.000 0.645 17 V HN 0.398 nan 8.190 nan 0.000 0.447 18 E N -0.191 119.591 120.200 -0.696 0.000 2.463 18 E HA -0.125 4.224 4.350 -0.002 0.000 0.201 18 E C 2.118 178.590 176.600 -0.214 0.000 1.045 18 E CA 0.809 56.977 56.400 -0.386 0.000 0.872 18 E CB -0.211 29.343 29.700 -0.243 0.000 0.797 18 E HN 0.651 nan 8.360 nan 0.000 0.538 19 A N 1.058 123.763 122.820 -0.191 0.000 2.066 19 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 19 A C 1.040 178.604 177.584 -0.033 0.000 1.157 19 A CA 0.872 52.860 52.037 -0.082 0.000 0.670 19 A CB 0.377 19.348 19.000 -0.048 0.000 0.804 19 A HN 0.073 nan 8.150 nan 0.000 0.453 20 D N -1.027 119.373 120.400 -0.000 0.000 2.621 20 D HA 0.336 4.975 4.640 -0.002 0.000 0.274 20 D C 0.691 177.055 176.300 0.107 0.000 1.215 20 D CA -0.237 53.808 54.000 0.074 0.000 0.810 20 D CB 0.531 41.407 40.800 0.127 0.000 1.248 20 D HN -0.104 nan 8.370 nan 0.000 0.517 21 V N 1.529 121.433 119.914 -0.017 0.000 2.358 21 V HA -0.141 3.978 4.120 -0.002 0.000 0.246 21 V C 2.531 178.634 176.094 0.015 0.000 1.047 21 V CA 2.118 64.393 62.300 -0.043 0.000 1.035 21 V CB -0.569 31.219 31.823 -0.057 0.000 0.658 21 V HN 0.541 nan 8.190 nan 0.000 0.452 22 A N 0.533 123.358 122.820 0.008 0.000 1.898 22 A HA -0.038 4.281 4.320 -0.002 0.000 0.216 22 A C 2.409 179.985 177.584 -0.014 0.000 1.181 22 A CA 1.812 53.848 52.037 -0.001 0.000 0.620 22 A CB -1.147 17.847 19.000 -0.010 0.000 0.819 22 A HN 0.513 nan 8.150 nan 0.000 0.442 23 G N -1.044 107.741 108.800 -0.024 0.000 2.418 23 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 23 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 23 G C 1.364 176.196 174.900 -0.114 0.000 1.158 23 G CA 1.288 46.335 45.100 -0.088 0.000 0.771 23 G HN 0.674 nan 8.290 nan 0.000 0.545 24 H N 0.316 119.334 119.070 -0.087 0.000 2.353 24 H HA 0.024 4.579 4.556 -0.002 0.000 0.300 24 H C 2.822 178.105 175.328 -0.075 0.000 1.090 24 H CA 1.300 57.293 56.048 -0.091 0.000 1.327 24 H CB -0.500 29.177 29.762 -0.142 0.000 1.383 24 H HN 0.350 nan 8.280 nan 0.000 0.508 25 G N 0.329 109.164 108.800 0.058 0.000 2.491 25 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.218 25 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.218 25 G C 1.500 176.375 174.900 -0.041 0.000 1.180 25 G CA 1.028 46.137 45.100 0.015 0.000 0.774 25 G HN 0.414 nan 8.290 nan 0.000 0.562 26 Q N 0.023 119.786 119.800 -0.062 0.000 2.030 26 Q HA -0.134 4.206 4.340 -0.002 0.000 0.204 26 Q C 2.401 178.339 176.000 -0.103 0.000 0.986 26 Q CA 1.545 57.290 55.803 -0.096 0.000 0.843 26 Q CB -0.217 28.464 28.738 -0.095 0.000 0.904 26 Q HN 0.347 nan 8.270 nan 0.000 0.420 27 D N 0.617 120.961 120.400 -0.094 0.000 2.127 27 D HA -0.194 4.446 4.640 -0.002 0.000 0.190 27 D C 1.854 178.108 176.300 -0.076 0.000 1.000 27 D CA 1.223 55.172 54.000 -0.086 0.000 0.839 27 D CB -0.357 40.387 40.800 -0.094 0.000 0.955 27 D HN 0.227 nan 8.370 nan 0.000 0.446 28 I N 0.345 120.884 120.570 -0.050 0.000 2.208 28 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 28 I C 2.468 178.485 176.117 -0.166 0.000 1.097 28 I CA 0.794 62.066 61.300 -0.046 0.000 1.363 28 I CB -0.175 37.836 38.000 0.017 0.000 1.051 28 I HN 0.026 nan 8.210 nan 0.000 0.413 29 L N 0.080 121.147 121.223 -0.259 0.000 2.072 29 L HA -0.177 4.162 4.340 -0.002 0.000 0.205 29 L C 2.517 178.940 176.870 -0.746 0.000 1.079 29 L CA 1.304 55.779 54.840 -0.609 0.000 0.752 29 L CB -0.333 41.416 42.059 -0.515 0.000 0.906 29 L HN 0.214 nan 8.230 nan 0.000 0.436 30 I N -0.308 120.072 120.570 -0.317 0.000 2.226 30 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 30 I C 2.808 178.837 176.117 -0.146 0.000 1.100 30 I CA 0.889 62.107 61.300 -0.136 0.000 1.374 30 I CB -0.258 37.699 38.000 -0.073 0.000 1.057 30 I HN 0.258 nan 8.210 nan 0.000 0.413 31 R N 1.650 122.053 120.500 -0.161 0.000 2.091 31 R HA -0.214 4.125 4.340 -0.002 0.000 0.238 31 R C 2.100 178.315 176.300 -0.142 0.000 1.136 31 R CA 1.852 57.859 56.100 -0.154 0.000 0.959 31 R CB -1.214 29.018 30.300 -0.114 0.000 0.856 31 R HN 0.318 nan 8.270 nan 0.000 0.437 32 L N -0.173 120.939 121.223 -0.185 0.000 2.017 32 L HA -0.049 4.291 4.340 -0.002 0.000 0.208 32 L C 1.936 178.796 176.870 -0.017 0.000 1.073 32 L CA 1.834 56.608 54.840 -0.109 0.000 0.745 32 L CB -0.698 41.224 42.059 -0.228 0.000 0.894 32 L HN 0.145 nan 8.230 nan 0.000 0.432 33 F N 0.112 120.068 119.950 0.009 0.000 2.234 33 F HA -0.078 4.448 4.527 -0.002 0.000 0.299 33 F C 2.374 178.141 175.800 -0.054 0.000 1.087 33 F CA 0.942 58.939 58.000 -0.005 0.000 1.340 33 F CB -1.037 37.958 39.000 -0.008 0.000 1.031 33 F HN 0.093 nan 8.300 nan 0.000 0.500 34 K N -0.150 120.296 120.400 0.076 0.000 2.025 34 K HA -0.084 4.235 4.320 -0.002 0.000 0.207 34 K C 2.281 178.814 176.600 -0.112 0.000 1.049 34 K CA 1.548 57.823 56.287 -0.021 0.000 0.933 34 K CB -0.482 31.975 32.500 -0.072 0.000 0.714 34 K HN 0.091 nan 8.250 nan 0.000 0.438 35 S N -0.065 115.519 115.700 -0.194 0.000 2.383 35 S HA -0.078 4.391 4.470 -0.002 0.000 0.227 35 S C 0.475 174.667 174.600 -0.680 0.000 1.026 35 S CA 0.899 58.831 58.200 -0.447 0.000 0.981 35 S CB -0.066 62.829 63.200 -0.508 0.000 0.818 35 S HN 0.315 nan 8.310 nan 0.000 0.472 36 H N -0.463 118.498 119.070 -0.180 0.000 2.607 36 H HA 0.240 4.795 4.556 -0.002 0.000 0.248 36 H C -2.391 172.898 175.328 -0.065 0.000 1.355 36 H CA -1.646 54.256 56.048 -0.244 0.000 1.524 36 H CB 1.082 30.514 29.762 -0.549 0.000 1.563 36 H HN 0.159 nan 8.280 nan 0.000 0.509 37 P HA -0.188 nan 4.420 nan 0.000 0.218 37 P C 1.693 179.040 177.300 0.077 0.000 1.148 37 P CA 1.099 64.240 63.100 0.068 0.000 0.822 37 P CB 0.420 32.133 31.700 0.021 0.000 0.784 38 E N 0.159 120.406 120.200 0.079 0.000 2.267 38 E HA -0.176 4.173 4.350 -0.002 0.000 0.197 38 E C 1.366 178.023 176.600 0.095 0.000 0.998 38 E CA 1.970 58.435 56.400 0.107 0.000 0.830 38 E CB -1.711 28.092 29.700 0.172 0.000 0.751 38 E HN 0.336 nan 8.360 nan 0.000 0.491 39 T N -0.536 114.037 114.554 0.032 0.000 3.007 39 T HA -0.072 4.277 4.350 -0.002 0.000 0.270 39 T C 1.875 176.764 174.700 0.315 0.000 1.107 39 T CA 0.806 62.934 62.100 0.048 0.000 1.118 39 T CB -0.266 68.638 68.868 0.060 0.000 0.889 39 T HN 0.143 nan 8.240 nan 0.000 0.506 40 L N 1.188 122.498 121.223 0.145 0.000 2.291 40 L HA 0.195 4.534 4.340 -0.002 0.000 0.214 40 L C 2.237 179.103 176.870 -0.006 0.000 1.120 40 L CA 1.402 56.136 54.840 -0.176 0.000 0.799 40 L CB -0.610 41.173 42.059 -0.459 0.000 0.925 40 L HN 0.251 nan 8.230 nan 0.000 0.446 41 E N -0.688 119.544 120.200 0.053 0.000 2.204 41 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 41 E C 1.671 178.288 176.600 0.029 0.000 0.989 41 E CA 0.528 56.954 56.400 0.043 0.000 0.824 41 E CB 0.016 29.759 29.700 0.072 0.000 0.756 41 E HN 0.371 nan 8.360 nan 0.000 0.477 42 K N 0.242 120.674 120.400 0.053 0.000 2.362 42 K HA -0.051 4.268 4.320 -0.002 0.000 0.200 42 K C 0.056 176.427 176.600 -0.382 0.000 1.046 42 K CA 0.589 56.800 56.287 -0.126 0.000 0.952 42 K CB -0.044 32.373 32.500 -0.138 0.000 0.753 42 K HN 0.089 nan 8.250 nan 0.000 0.466 43 F N 1.356 121.177 119.950 -0.215 0.000 2.334 43 F HA 0.094 4.620 4.527 -0.002 0.000 0.365 43 F C 1.063 176.602 175.800 -0.436 0.000 1.124 43 F CA -0.623 57.104 58.000 -0.455 0.000 1.166 43 F CB 0.930 39.370 39.000 -0.932 0.000 1.355 43 F HN -0.149 nan 8.300 nan 0.000 0.532 44 D N 1.094 121.399 120.400 -0.159 0.000 2.219 44 D HA -0.106 4.533 4.640 -0.002 0.000 0.205 44 D C 2.283 178.544 176.300 -0.064 0.000 0.970 44 D CA 1.122 55.071 54.000 -0.085 0.000 0.851 44 D CB 0.081 40.846 40.800 -0.057 0.000 0.943 44 D HN 0.404 nan 8.370 nan 0.000 0.488 45 R N -0.628 119.796 120.500 -0.128 0.000 2.096 45 R HA -0.076 4.263 4.340 -0.002 0.000 0.235 45 R C 0.358 176.739 176.300 0.134 0.000 1.127 45 R CA 1.018 57.118 56.100 0.001 0.000 0.968 45 R CB 0.065 30.403 30.300 0.063 0.000 0.861 45 R HN 0.270 nan 8.270 nan 0.000 0.440 46 F N -2.605 117.430 119.950 0.142 0.000 2.556 46 F HA 0.453 4.979 4.527 -0.002 0.000 0.384 46 F C 0.422 176.134 175.800 -0.146 0.000 1.493 46 F CA -1.140 56.873 58.000 0.022 0.000 1.119 46 F CB -0.021 38.936 39.000 -0.072 0.000 1.280 46 F HN -0.330 nan 8.300 nan 0.000 0.525 47 K N 0.646 121.052 120.400 0.009 0.000 2.097 47 K HA -0.166 4.153 4.320 -0.002 0.000 0.205 47 K C 2.217 178.789 176.600 -0.046 0.000 1.050 47 K CA 1.718 57.983 56.287 -0.036 0.000 0.938 47 K CB -0.262 32.254 32.500 0.026 0.000 0.718 47 K HN 0.654 nan 8.250 nan 0.000 0.442 48 H N 0.408 119.486 119.070 0.014 0.000 2.545 48 H HA -0.032 4.523 4.556 -0.002 0.000 0.282 48 H C 0.198 175.536 175.328 0.017 0.000 1.020 48 H CA 0.230 56.287 56.048 0.015 0.000 1.243 48 H CB -1.004 28.770 29.762 0.020 0.000 1.377 48 H HN 0.070 nan 8.280 nan 0.000 0.581 49 L N 1.852 122.721 121.223 -0.590 0.000 2.534 49 L HA 0.006 4.345 4.340 -0.002 0.000 0.271 49 L C 1.304 178.079 176.870 -0.157 0.000 1.178 49 L CA 0.159 54.795 54.840 -0.339 0.000 0.907 49 L CB 0.564 42.458 42.059 -0.275 0.000 1.164 49 L HN 0.076 nan 8.230 nan 0.000 0.482 50 K N 0.927 121.272 120.400 -0.091 0.000 2.202 50 K HA 0.035 4.354 4.320 -0.002 0.000 0.201 50 K C 0.864 177.439 176.600 -0.042 0.000 1.051 50 K CA 0.778 57.036 56.287 -0.048 0.000 0.977 50 K CB 0.298 32.786 32.500 -0.019 0.000 0.792 50 K HN 0.823 nan 8.250 nan 0.000 0.469 51 T N -2.497 112.031 114.554 -0.043 0.000 2.940 51 T HA 0.204 4.553 4.350 -0.002 0.000 0.288 51 T C 0.914 175.592 174.700 -0.037 0.000 1.045 51 T CA -0.889 61.190 62.100 -0.034 0.000 1.018 51 T CB 2.046 70.897 68.868 -0.027 0.000 1.151 51 T HN 0.106 nan 8.240 nan 0.000 0.529 52 E N 0.256 120.438 120.200 -0.030 0.000 2.106 52 E HA -0.091 4.258 4.350 -0.002 0.000 0.192 52 E C 2.242 178.818 176.600 -0.040 0.000 0.984 52 E CA 1.147 57.528 56.400 -0.031 0.000 0.806 52 E CB -0.546 29.135 29.700 -0.032 0.000 0.750 52 E HN 0.763 nan 8.360 nan 0.000 0.458 53 A N 1.163 123.960 122.820 -0.037 0.000 1.908 53 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 53 A C 1.963 179.520 177.584 -0.045 0.000 1.181 53 A CA 1.777 53.791 52.037 -0.038 0.000 0.627 53 A CB -0.569 18.413 19.000 -0.030 0.000 0.818 53 A HN 0.355 nan 8.150 nan 0.000 0.445 54 E N -0.773 119.399 120.200 -0.047 0.000 2.077 54 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 54 E C 2.098 178.647 176.600 -0.085 0.000 0.989 54 E CA 1.559 57.925 56.400 -0.057 0.000 0.800 54 E CB -0.261 29.402 29.700 -0.063 0.000 0.746 54 E HN 0.681 nan 8.360 nan 0.000 0.452 55 M N 0.264 119.809 119.600 -0.091 0.000 2.159 55 M HA -0.182 4.297 4.480 -0.002 0.000 0.263 55 M C 2.068 178.298 176.300 -0.117 0.000 1.063 55 M CA 1.388 56.617 55.300 -0.119 0.000 1.110 55 M CB -0.091 32.473 32.600 -0.060 0.000 1.374 55 M HN -0.103 nan 8.290 nan 0.000 0.411 56 K N -0.023 120.327 120.400 -0.084 0.000 2.365 56 K HA 0.023 4.342 4.320 -0.002 0.000 0.199 56 K C 1.519 178.072 176.600 -0.077 0.000 1.045 56 K CA 0.986 57.225 56.287 -0.080 0.000 0.962 56 K CB 0.050 32.512 32.500 -0.063 0.000 0.759 56 K HN 0.276 nan 8.250 nan 0.000 0.469 57 A N 0.365 123.141 122.820 -0.073 0.000 2.348 57 A HA 0.084 4.403 4.320 -0.002 0.000 0.224 57 A C 0.541 178.087 177.584 -0.063 0.000 1.227 57 A CA -0.215 51.788 52.037 -0.057 0.000 0.885 57 A CB 0.336 19.313 19.000 -0.039 0.000 0.933 57 A HN 0.110 nan 8.150 nan 0.000 0.506 58 S N -0.154 115.485 115.700 -0.103 0.000 2.465 58 S HA 0.277 4.746 4.470 -0.002 0.000 0.279 58 S C 0.806 175.337 174.600 -0.116 0.000 1.201 58 S CA -0.260 57.872 58.200 -0.113 0.000 1.053 58 S CB 0.985 64.066 63.200 -0.198 0.000 0.953 58 S HN 0.349 nan 8.310 nan 0.000 0.488 59 E N 3.513 123.678 120.200 -0.058 0.000 2.106 59 E HA -0.064 4.285 4.350 -0.002 0.000 0.192 59 E C 1.116 177.692 176.600 -0.040 0.000 0.984 59 E CA 1.419 57.796 56.400 -0.040 0.000 0.806 59 E CB -0.018 29.679 29.700 -0.005 0.000 0.750 59 E HN 0.751 nan 8.360 nan 0.000 0.458 60 D N -0.097 120.291 120.400 -0.020 0.000 2.097 60 D HA -0.158 4.482 4.640 -0.002 0.000 0.195 60 D C 2.028 178.272 176.300 -0.094 0.000 0.989 60 D CA 0.666 54.696 54.000 0.050 0.000 0.827 60 D CB -0.312 40.620 40.800 0.221 0.000 0.966 60 D HN 0.193 nan 8.370 nan 0.000 0.456 61 L N 0.785 121.714 121.223 -0.489 0.000 2.042 61 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 61 L C 2.255 178.952 176.870 -0.288 0.000 1.076 61 L CA 1.663 56.029 54.840 -0.789 0.000 0.749 61 L CB -0.110 41.433 42.059 -0.859 0.000 0.893 61 L HN -0.058 nan 8.230 nan 0.000 0.432 62 K N -0.204 120.087 120.400 -0.181 0.000 2.097 62 K HA -0.183 4.136 4.320 -0.002 0.000 0.205 62 K C 2.039 178.621 176.600 -0.030 0.000 1.050 62 K CA 1.367 57.599 56.287 -0.092 0.000 0.938 62 K CB -0.022 32.433 32.500 -0.075 0.000 0.718 62 K HN 0.265 nan 8.250 nan 0.000 0.442 63 K N -0.082 120.316 120.400 -0.003 0.000 2.057 63 K HA -0.085 4.234 4.320 -0.002 0.000 0.207 63 K C 2.149 178.796 176.600 0.079 0.000 1.049 63 K CA 1.814 58.127 56.287 0.043 0.000 0.931 63 K CB -0.270 32.268 32.500 0.064 0.000 0.714 63 K HN 0.211 nan 8.250 nan 0.000 0.440 64 T N 0.778 115.399 114.554 0.111 0.000 2.684 64 T HA -0.131 4.218 4.350 -0.002 0.000 0.267 64 T C 2.021 176.802 174.700 0.135 0.000 1.036 64 T CA 1.628 63.838 62.100 0.183 0.000 1.148 64 T CB -0.619 68.436 68.868 0.312 0.000 0.863 64 T HN 0.497 nan 8.240 nan 0.000 0.436 65 G N 0.907 109.744 108.800 0.061 0.000 2.440 65 G HA2 -0.189 3.771 3.960 -0.002 0.000 0.218 65 G HA3 -0.189 3.771 3.960 -0.002 0.000 0.218 65 G C 1.712 176.650 174.900 0.064 0.000 1.154 65 G CA 0.878 46.004 45.100 0.043 0.000 0.767 65 G HN 0.434 nan 8.290 nan 0.000 0.552 66 V N 0.950 120.897 119.914 0.054 0.000 2.343 66 V HA -0.174 3.945 4.120 -0.002 0.000 0.247 66 V C 3.184 179.329 176.094 0.084 0.000 1.051 66 V CA 2.357 64.691 62.300 0.058 0.000 1.036 66 V CB -0.806 31.042 31.823 0.042 0.000 0.654 66 V HN 0.412 nan 8.190 nan 0.000 0.451 67 T N -0.210 114.405 114.554 0.102 0.000 2.746 67 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 67 T C 1.932 176.711 174.700 0.132 0.000 1.039 67 T CA 1.640 63.811 62.100 0.119 0.000 1.142 67 T CB -0.254 68.698 68.868 0.140 0.000 0.866 67 T HN 0.279 nan 8.240 nan 0.000 0.444 68 V N 1.425 121.427 119.914 0.148 0.000 2.295 68 V HA -0.091 4.028 4.120 -0.002 0.000 0.246 68 V C 2.486 178.656 176.094 0.127 0.000 1.049 68 V CA 1.451 63.841 62.300 0.151 0.000 1.024 68 V CB -0.576 31.353 31.823 0.175 0.000 0.648 68 V HN 0.449 nan 8.190 nan 0.000 0.447 69 L N -0.617 120.692 121.223 0.143 0.000 2.109 69 L HA -0.119 4.221 4.340 -0.002 0.000 0.207 69 L C 2.593 179.605 176.870 0.236 0.000 1.086 69 L CA 1.671 56.641 54.840 0.216 0.000 0.760 69 L CB -0.995 41.170 42.059 0.177 0.000 0.910 69 L HN 0.371 nan 8.230 nan 0.000 0.437 70 T N 0.238 114.885 114.554 0.155 0.000 2.746 70 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 70 T C 2.018 176.782 174.700 0.106 0.000 1.039 70 T CA 1.395 63.578 62.100 0.139 0.000 1.142 70 T CB -0.157 68.769 68.868 0.096 0.000 0.866 70 T HN 0.435 nan 8.240 nan 0.000 0.444 71 A N 1.117 123.983 122.820 0.078 0.000 1.930 71 A HA 0.034 4.353 4.320 -0.002 0.000 0.217 71 A C 2.216 179.773 177.584 -0.045 0.000 1.175 71 A CA 1.103 53.160 52.037 0.033 0.000 0.627 71 A CB -0.692 18.336 19.000 0.048 0.000 0.815 71 A HN 0.409 nan 8.150 nan 0.000 0.443 72 L N 0.053 121.233 121.223 -0.072 0.000 2.093 72 L HA 0.047 4.386 4.340 -0.002 0.000 0.208 72 L C 2.272 178.943 176.870 -0.331 0.000 1.085 72 L CA 2.131 56.813 54.840 -0.264 0.000 0.755 72 L CB -0.914 40.985 42.059 -0.267 0.000 0.904 72 L HN 0.269 nan 8.230 nan 0.000 0.435 73 G N -1.233 107.501 108.800 -0.110 0.000 2.443 73 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.219 73 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.219 73 G C 1.513 176.329 174.900 -0.140 0.000 1.131 73 G CA 0.573 45.561 45.100 -0.188 0.000 0.775 73 G HN 0.589 nan 8.290 nan 0.000 0.547 74 A N 0.182 122.967 122.820 -0.058 0.000 2.067 74 A HA 0.289 4.608 4.320 -0.002 0.000 0.217 74 A C 2.244 179.789 177.584 -0.064 0.000 1.156 74 A CA 0.549 52.564 52.037 -0.038 0.000 0.683 74 A CB -0.146 18.855 19.000 0.002 0.000 0.808 74 A HN 0.355 nan 8.150 nan 0.000 0.455 75 I N -0.561 119.946 120.570 -0.105 0.000 2.480 75 I HA -0.132 4.037 4.170 -0.002 0.000 0.251 75 I C 2.145 178.211 176.117 -0.085 0.000 1.124 75 I CA 0.670 61.929 61.300 -0.067 0.000 1.444 75 I CB -0.065 37.854 38.000 -0.135 0.000 1.098 75 I HN 0.260 nan 8.210 nan 0.000 0.428 76 L N 0.262 121.360 121.223 -0.208 0.000 2.093 76 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 76 L C 2.281 179.012 176.870 -0.232 0.000 1.085 76 L CA 1.306 56.040 54.840 -0.176 0.000 0.755 76 L CB -0.503 41.345 42.059 -0.352 0.000 0.904 76 L HN 0.124 nan 8.230 nan 0.000 0.435 77 K N -0.205 120.074 120.400 -0.202 0.000 2.362 77 K HA -0.112 4.207 4.320 -0.002 0.000 0.200 77 K C 1.854 178.324 176.600 -0.217 0.000 1.046 77 K CA 0.591 56.777 56.287 -0.169 0.000 0.952 77 K CB 0.097 32.545 32.500 -0.087 0.000 0.753 77 K HN 0.060 nan 8.250 nan 0.000 0.466 78 K N 0.895 121.172 120.400 -0.205 0.000 2.365 78 K HA -0.032 4.287 4.320 -0.002 0.000 0.199 78 K C 0.184 176.574 176.600 -0.351 0.000 1.045 78 K CA 0.623 56.801 56.287 -0.181 0.000 0.962 78 K CB -0.007 32.451 32.500 -0.069 0.000 0.759 78 K HN 0.069 nan 8.250 nan 0.000 0.469 79 K N -0.657 119.260 120.400 -0.805 0.000 3.125 79 K HA -0.238 4.081 4.320 -0.002 0.000 0.268 79 K C 0.664 176.677 176.600 -0.980 0.000 1.078 79 K CA 0.261 55.501 56.287 -1.745 0.000 0.775 79 K CB -1.739 29.947 32.500 -1.357 0.000 1.253 79 K HN 0.467 nan 8.250 nan 0.000 0.486 80 G N -0.520 107.960 108.800 -0.534 0.000 2.349 80 G HA2 -0.308 3.652 3.960 -0.002 0.000 0.213 80 G HA3 -0.308 3.652 3.960 -0.002 0.000 0.213 80 G C -0.099 174.302 174.900 -0.832 0.000 1.044 80 G CA 0.133 44.965 45.100 -0.447 0.000 0.633 80 G HN 0.521 nan 8.290 nan 0.000 0.506 81 H N 1.993 120.830 119.070 -0.388 0.000 3.220 81 H HA 0.416 4.971 4.556 -0.001 0.000 0.225 81 H C 1.519 176.694 175.328 -0.256 0.000 1.869 81 H CA 0.664 56.535 56.048 -0.294 0.000 1.428 81 H CB -0.543 29.106 29.762 -0.188 0.000 1.792 81 H HN 0.786 nan 8.280 nan 0.000 0.595 82 H N -0.775 118.312 119.070 0.029 0.000 2.893 82 H HA 0.122 4.677 4.556 -0.002 0.000 0.270 82 H C 0.700 176.051 175.328 0.039 0.000 1.095 82 H CA -0.092 55.974 56.048 0.029 0.000 1.186 82 H CB 0.547 30.325 29.762 0.026 0.000 1.562 82 H HN 0.295 nan 8.280 nan 0.000 0.536 83 E N 2.779 123.089 120.200 0.184 0.000 2.181 83 E HA -0.312 4.037 4.350 -0.002 0.000 0.225 83 E C 2.437 179.112 176.600 0.124 0.000 1.073 83 E CA 2.515 59.011 56.400 0.159 0.000 0.916 83 E CB -0.551 29.196 29.700 0.078 0.000 0.793 83 E HN 0.610 nan 8.360 nan 0.000 0.472 84 A N 0.552 123.428 122.820 0.093 0.000 1.902 84 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 84 A C 2.061 179.693 177.584 0.079 0.000 1.181 84 A CA 1.871 53.951 52.037 0.072 0.000 0.623 84 A CB -0.541 18.490 19.000 0.052 0.000 0.818 84 A HN 0.189 nan 8.150 nan 0.000 0.443 85 E N -0.409 119.849 120.200 0.096 0.000 2.153 85 E HA -0.114 4.235 4.350 -0.002 0.000 0.194 85 E C 1.766 178.417 176.600 0.085 0.000 0.988 85 E CA 0.688 57.139 56.400 0.086 0.000 0.811 85 E CB -0.330 29.423 29.700 0.088 0.000 0.746 85 E HN 0.446 nan 8.360 nan 0.000 0.466 86 L N 0.953 122.235 121.223 0.098 0.000 2.056 86 L HA -0.139 4.201 4.340 -0.002 0.000 0.207 86 L C 1.784 178.694 176.870 0.066 0.000 1.078 86 L CA 1.622 56.503 54.840 0.067 0.000 0.749 86 L CB -0.432 41.655 42.059 0.047 0.000 0.901 86 L HN 0.016 nan 8.230 nan 0.000 0.433 87 K N -0.144 120.298 120.400 0.071 0.000 1.990 87 K HA -0.225 4.094 4.320 -0.002 0.000 0.225 87 K C -0.213 176.431 176.600 0.072 0.000 1.053 87 K CA 2.306 58.633 56.287 0.066 0.000 0.982 87 K CB -1.734 30.801 32.500 0.057 0.000 0.734 87 K HN 0.303 nan 8.250 nan 0.000 0.448 88 P HA -0.215 nan 4.420 nan 0.000 0.216 88 P C 1.503 178.870 177.300 0.112 0.000 1.150 88 P CA 1.290 64.436 63.100 0.076 0.000 0.843 88 P CB -0.069 31.674 31.700 0.072 0.000 0.787 89 L N -0.224 121.068 121.223 0.115 0.000 2.005 89 L HA -0.080 4.259 4.340 -0.002 0.000 0.207 89 L C 2.386 179.367 176.870 0.186 0.000 1.072 89 L CA 2.342 57.264 54.840 0.137 0.000 0.744 89 L CB -1.554 40.541 42.059 0.061 0.000 0.895 89 L HN -0.036 nan 8.230 nan 0.000 0.433 90 A N -0.650 122.256 122.820 0.144 0.000 1.972 90 A HA -0.292 4.027 4.320 -0.002 0.000 0.219 90 A C 2.212 179.924 177.584 0.213 0.000 1.169 90 A CA 1.868 54.051 52.037 0.245 0.000 0.635 90 A CB -0.549 18.566 19.000 0.192 0.000 0.810 90 A HN 0.668 nan 8.150 nan 0.000 0.446 91 Q N 0.365 120.234 119.800 0.115 0.000 2.016 91 Q HA -0.181 4.159 4.340 -0.002 0.000 0.200 91 Q C 2.296 178.272 176.000 -0.040 0.000 0.978 91 Q CA 2.508 58.326 55.803 0.024 0.000 0.833 91 Q CB -0.242 28.502 28.738 0.011 0.000 0.895 91 Q HN 0.759 nan 8.270 nan 0.000 0.427 92 S N -0.818 114.886 115.700 0.008 0.000 2.399 92 S HA -0.185 4.285 4.470 -0.002 0.000 0.231 92 S C 1.491 175.881 174.600 -0.351 0.000 1.022 92 S CA 1.352 59.435 58.200 -0.196 0.000 0.983 92 S CB -0.494 62.627 63.200 -0.132 0.000 0.803 92 S HN 0.512 nan 8.310 nan 0.000 0.480 93 H N 1.604 120.638 119.070 -0.062 0.000 2.436 93 H HA 0.446 5.001 4.556 -0.002 0.000 0.294 93 H C 2.426 177.571 175.328 -0.305 0.000 1.048 93 H CA 1.063 57.137 56.048 0.043 0.000 1.353 93 H CB -0.506 29.438 29.762 0.303 0.000 1.414 93 H HN 0.568 nan 8.280 nan 0.000 0.536 94 A N -0.471 122.107 122.820 -0.402 0.000 1.970 94 A HA -0.055 4.265 4.320 -0.002 0.000 0.216 94 A C 2.038 179.064 177.584 -0.929 0.000 1.170 94 A CA 1.721 53.074 52.037 -1.140 0.000 0.645 94 A CB -0.251 18.189 19.000 -0.934 0.000 0.816 94 A HN 0.394 nan 8.150 nan 0.000 0.447 95 T N -1.366 112.875 114.554 -0.522 0.000 3.046 95 T HA 0.082 4.432 4.350 -0.002 0.000 0.242 95 T C 1.916 176.398 174.700 -0.364 0.000 1.018 95 T CA 1.180 63.046 62.100 -0.391 0.000 1.131 95 T CB 0.135 68.853 68.868 -0.249 0.000 0.904 95 T HN 0.490 nan 8.240 nan 0.000 0.459 96 K N 0.137 120.276 120.400 -0.434 0.000 2.108 96 K HA 0.005 4.324 4.320 -0.002 0.000 0.204 96 K C 2.213 178.570 176.600 -0.404 0.000 1.036 96 K CA 0.570 56.593 56.287 -0.440 0.000 0.965 96 K CB 0.066 32.221 32.500 -0.576 0.000 0.804 96 K HN 0.246 nan 8.250 nan 0.000 0.454 97 H N 0.648 119.540 119.070 -0.296 0.000 2.403 97 H HA 0.114 4.669 4.556 -0.002 0.000 0.298 97 H C 0.028 175.196 175.328 -0.267 0.000 1.059 97 H CA 0.814 56.679 56.048 -0.306 0.000 1.363 97 H CB 0.077 29.581 29.762 -0.430 0.000 1.410 97 H HN 0.051 nan 8.280 nan 0.000 0.528 98 K N 0.420 120.666 120.400 -0.257 0.000 4.326 98 K HA -0.101 4.219 4.320 -0.002 0.000 0.299 98 K C -1.364 175.197 176.600 -0.065 0.000 1.005 98 K CA 0.133 56.229 56.287 -0.318 0.000 0.935 98 K CB -1.365 31.013 32.500 -0.204 0.000 1.551 98 K HN 0.163 nan 8.250 nan 0.000 0.438 99 I N 2.540 123.139 120.570 0.048 0.000 2.328 99 I HA 0.260 4.429 4.170 -0.002 0.000 0.287 99 I C -1.800 174.485 176.117 0.280 0.000 1.012 99 I CA -2.984 58.426 61.300 0.184 0.000 1.195 99 I CB 0.549 38.771 38.000 0.370 0.000 1.350 99 I HN 0.103 nan 8.210 nan 0.000 0.464 100 P HA 0.078 nan 4.420 nan 0.000 0.268 100 P C 1.243 178.566 177.300 0.039 0.000 1.208 100 P CA -0.277 62.798 63.100 -0.042 0.000 0.777 100 P CB 1.255 32.730 31.700 -0.376 0.000 0.875 101 I N 1.274 121.864 120.570 0.032 0.000 2.264 101 I HA -0.220 3.949 4.170 -0.002 0.000 0.248 101 I C 2.172 178.215 176.117 -0.123 0.000 1.111 101 I CA 1.745 63.007 61.300 -0.063 0.000 1.382 101 I CB -1.380 36.546 38.000 -0.123 0.000 1.060 101 I HN 0.443 nan 8.210 nan 0.000 0.418 102 K N 0.848 121.137 120.400 -0.185 0.000 2.074 102 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 102 K C 2.115 178.411 176.600 -0.506 0.000 1.048 102 K CA 1.675 57.754 56.287 -0.347 0.000 0.926 102 K CB -0.419 31.891 32.500 -0.316 0.000 0.713 102 K HN 0.168 nan 8.250 nan 0.000 0.444 103 Y N 0.675 120.733 120.300 -0.404 0.000 2.293 103 Y HA -0.058 4.491 4.550 -0.002 0.000 0.291 103 Y C 1.940 177.790 175.900 -0.082 0.000 1.137 103 Y CA 0.701 58.655 58.100 -0.244 0.000 1.202 103 Y CB -0.640 37.869 38.460 0.082 0.000 0.990 103 Y HN 0.011 nan 8.280 nan 0.000 0.537 104 L N -0.443 120.853 121.223 0.121 0.000 2.201 104 L HA -0.175 4.164 4.340 -0.002 0.000 0.212 104 L C 2.142 179.057 176.870 0.075 0.000 1.105 104 L CA 1.191 56.109 54.840 0.131 0.000 0.775 104 L CB -0.442 41.658 42.059 0.067 0.000 0.913 104 L HN 0.199 nan 8.230 nan 0.000 0.440 105 E N -0.251 119.918 120.200 -0.052 0.000 2.072 105 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 105 E C 2.164 178.821 176.600 0.094 0.000 0.982 105 E CA 0.919 57.304 56.400 -0.025 0.000 0.803 105 E CB -0.013 29.612 29.700 -0.125 0.000 0.755 105 E HN 0.288 nan 8.360 nan 0.000 0.453 106 F N 0.913 120.838 119.950 -0.042 0.000 2.095 106 F HA -0.182 4.344 4.527 -0.002 0.000 0.298 106 F C 2.317 178.121 175.800 0.007 0.000 1.104 106 F CA 0.730 58.629 58.000 -0.168 0.000 1.232 106 F CB -0.836 37.877 39.000 -0.478 0.000 0.987 106 F HN 0.048 nan 8.300 nan 0.000 0.475 107 I N -0.838 119.880 120.570 0.245 0.000 2.394 107 I HA -0.266 3.903 4.170 -0.002 0.000 0.251 107 I C 2.205 178.425 176.117 0.172 0.000 1.136 107 I CA 0.958 62.370 61.300 0.187 0.000 1.425 107 I CB -0.204 37.906 38.000 0.183 0.000 1.079 107 I HN 0.013 nan 8.210 nan 0.000 0.425 108 S N 0.575 116.380 115.700 0.176 0.000 2.382 108 S HA -0.202 4.267 4.470 -0.002 0.000 0.228 108 S C 1.687 176.391 174.600 0.174 0.000 1.027 108 S CA 1.392 59.690 58.200 0.163 0.000 0.991 108 S CB -0.241 63.050 63.200 0.152 0.000 0.823 108 S HN 0.533 nan 8.310 nan 0.000 0.469 109 E N 1.375 121.692 120.200 0.194 0.000 2.077 109 E HA -0.093 4.256 4.350 -0.002 0.000 0.193 109 E C 2.368 179.094 176.600 0.211 0.000 0.989 109 E CA 1.040 57.563 56.400 0.206 0.000 0.800 109 E CB -0.260 29.588 29.700 0.247 0.000 0.746 109 E HN 0.511 nan 8.360 nan 0.000 0.452 110 A N 1.073 124.009 122.820 0.194 0.000 1.902 110 A HA -0.168 4.151 4.320 -0.002 0.000 0.217 110 A C 2.174 179.858 177.584 0.166 0.000 1.181 110 A CA 1.056 53.191 52.037 0.163 0.000 0.623 110 A CB -0.556 18.501 19.000 0.095 0.000 0.818 110 A HN 0.138 nan 8.150 nan 0.000 0.443 111 I N -0.466 120.197 120.570 0.155 0.000 2.179 111 I HA -0.254 3.916 4.170 -0.002 0.000 0.242 111 I C 2.255 178.455 176.117 0.138 0.000 1.088 111 I CA 1.332 62.721 61.300 0.149 0.000 1.357 111 I CB -0.256 37.843 38.000 0.166 0.000 1.051 111 I HN 0.289 nan 8.210 nan 0.000 0.409 112 I N -0.082 120.600 120.570 0.187 0.000 2.361 112 I HA -0.333 3.836 4.170 -0.002 0.000 0.251 112 I C 2.579 178.802 176.117 0.177 0.000 1.133 112 I CA 1.398 62.844 61.300 0.244 0.000 1.413 112 I CB -0.438 37.738 38.000 0.293 0.000 1.073 112 I HN 0.313 nan 8.210 nan 0.000 0.424 113 H N 0.319 119.462 119.070 0.121 0.000 2.326 113 H HA -0.126 4.429 4.556 -0.002 0.000 0.301 113 H C 2.132 177.518 175.328 0.095 0.000 1.081 113 H CA 1.944 58.053 56.048 0.102 0.000 1.334 113 H CB 0.020 29.819 29.762 0.062 0.000 1.385 113 H HN 0.039 nan 8.280 nan 0.000 0.504 114 V N 0.184 120.136 119.914 0.063 0.000 2.307 114 V HA -0.195 3.924 4.120 -0.002 0.000 0.245 114 V C 2.392 178.450 176.094 -0.060 0.000 1.045 114 V CA 1.327 63.646 62.300 0.032 0.000 1.024 114 V CB -0.562 31.315 31.823 0.090 0.000 0.651 114 V HN 0.318 nan 8.190 nan 0.000 0.449 115 L N -0.151 120.992 121.223 -0.135 0.000 2.042 115 L HA -0.191 4.148 4.340 -0.002 0.000 0.210 115 L C 2.426 179.099 176.870 -0.329 0.000 1.076 115 L CA 2.273 56.922 54.840 -0.318 0.000 0.749 115 L CB -1.391 40.082 42.059 -0.976 0.000 0.893 115 L HN 0.533 nan 8.230 nan 0.000 0.432 116 H N -0.764 118.125 119.070 -0.303 0.000 2.290 116 H HA -0.137 4.418 4.556 -0.001 0.000 0.298 116 H C 2.266 177.547 175.328 -0.079 0.000 1.087 116 H CA 2.047 58.114 56.048 0.032 0.000 1.291 116 H CB 0.129 29.970 29.762 0.133 0.000 1.369 116 H HN 0.288 nan 8.280 nan 0.000 0.492 117 S N 0.431 116.065 115.700 -0.109 0.000 2.368 117 S HA -0.122 4.347 4.470 -0.002 0.000 0.225 117 S C 2.101 176.558 174.600 -0.239 0.000 1.030 117 S CA 1.327 59.418 58.200 -0.183 0.000 0.999 117 S CB -0.112 63.014 63.200 -0.123 0.000 0.844 117 S HN 0.441 nan 8.310 nan 0.000 0.459 118 R N 0.288 120.602 120.500 -0.311 0.000 2.080 118 R HA 0.075 4.414 4.340 -0.002 0.000 0.222 118 R C 0.319 176.173 176.300 -0.744 0.000 1.107 118 R CA 0.848 56.614 56.100 -0.557 0.000 0.980 118 R CB -0.077 29.760 30.300 -0.771 0.000 0.879 118 R HN 0.480 nan 8.270 nan 0.000 0.439 119 H N 0.387 119.408 119.070 -0.082 0.000 2.421 119 H HA 0.199 4.754 4.556 -0.002 0.000 0.241 119 H C -1.835 173.498 175.328 0.008 0.000 1.428 119 H CA -1.950 54.072 56.048 -0.043 0.000 1.136 119 H CB 0.809 30.535 29.762 -0.060 0.000 1.612 119 H HN 0.137 nan 8.280 nan 0.000 0.537 120 P HA -0.089 nan 4.420 nan 0.000 0.218 120 P C 1.775 179.120 177.300 0.074 0.000 1.149 120 P CA 1.018 64.109 63.100 -0.014 0.000 0.817 120 P CB 0.111 31.740 31.700 -0.118 0.000 0.785 121 G N -0.321 108.527 108.800 0.081 0.000 2.464 121 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.217 121 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.217 121 G C 1.428 176.417 174.900 0.148 0.000 1.138 121 G CA 0.280 45.437 45.100 0.094 0.000 0.793 121 G HN 0.231 nan 8.290 nan 0.000 0.539 122 N N -0.588 118.236 118.700 0.206 0.000 2.236 122 N HA 0.138 4.877 4.740 -0.002 0.000 0.196 122 N C -0.691 175.028 175.510 0.349 0.000 1.114 122 N CA -0.219 52.986 53.050 0.258 0.000 0.859 122 N CB 0.531 39.138 38.487 0.200 0.000 0.982 122 N HN 0.216 nan 8.380 nan 0.000 0.493 123 F N 1.042 121.060 119.950 0.113 0.000 2.597 123 F HA 0.483 5.008 4.527 -0.002 0.000 0.336 123 F C 0.933 176.796 175.800 0.105 0.000 1.432 123 F CA -1.062 57.009 58.000 0.119 0.000 1.120 123 F CB 0.022 39.111 39.000 0.148 0.000 1.253 123 F HN -0.187 nan 8.300 nan 0.000 0.546 124 G N 0.534 109.364 108.800 0.050 0.000 2.516 124 G HA2 0.362 4.321 3.960 -0.002 0.000 0.276 124 G HA3 0.362 4.321 3.960 -0.002 0.000 0.276 124 G C 1.073 175.895 174.900 -0.130 0.000 1.390 124 G CA 0.024 45.119 45.100 -0.008 0.000 1.050 124 G HN 0.509 nan 8.290 nan 0.000 0.519 125 A N -0.757 122.012 122.820 -0.086 0.000 1.902 125 A HA -0.058 4.262 4.320 -0.002 0.000 0.217 125 A C 2.012 179.512 177.584 -0.140 0.000 1.181 125 A CA 2.240 54.208 52.037 -0.114 0.000 0.623 125 A CB -0.503 18.461 19.000 -0.060 0.000 0.818 125 A HN 0.508 nan 8.150 nan 0.000 0.443 126 D N 0.002 120.341 120.400 -0.101 0.000 2.117 126 D HA -0.028 4.612 4.640 -0.002 0.000 0.198 126 D C 2.189 178.414 176.300 -0.125 0.000 0.982 126 D CA 1.499 55.443 54.000 -0.095 0.000 0.828 126 D CB -0.394 40.370 40.800 -0.059 0.000 0.967 126 D HN 0.426 nan 8.370 nan 0.000 0.464 127 A N 0.664 123.400 122.820 -0.141 0.000 1.968 127 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 127 A C 2.121 179.504 177.584 -0.335 0.000 1.169 127 A CA 1.557 53.517 52.037 -0.130 0.000 0.638 127 A CB -0.542 18.453 19.000 -0.008 0.000 0.812 127 A HN 0.253 nan 8.150 nan 0.000 0.446 128 Q N -0.460 118.938 119.800 -0.671 0.000 2.123 128 Q HA -0.034 4.305 4.340 -0.002 0.000 0.199 128 Q C 1.986 177.813 176.000 -0.288 0.000 0.966 128 Q CA 1.510 56.814 55.803 -0.832 0.000 0.845 128 Q CB -0.544 27.713 28.738 -0.801 0.000 0.907 128 Q HN 0.498 nan 8.270 nan 0.000 0.439 129 G N 0.444 109.117 108.800 -0.212 0.000 2.418 129 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.217 129 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.217 129 G C 1.473 176.305 174.900 -0.115 0.000 1.158 129 G CA 0.838 45.862 45.100 -0.128 0.000 0.771 129 G HN 0.499 nan 8.290 nan 0.000 0.545 130 A N 0.167 122.912 122.820 -0.125 0.000 1.933 130 A HA 0.019 4.338 4.320 -0.002 0.000 0.218 130 A C 2.310 179.827 177.584 -0.113 0.000 1.175 130 A CA 2.225 54.178 52.037 -0.140 0.000 0.628 130 A CB -0.360 18.565 19.000 -0.125 0.000 0.814 130 A HN 0.387 nan 8.150 nan 0.000 0.444 131 M N 0.685 120.276 119.600 -0.016 0.000 2.117 131 M HA -0.140 4.339 4.480 -0.002 0.000 0.262 131 M C 1.706 178.033 176.300 0.045 0.000 1.065 131 M CA 2.229 57.579 55.300 0.082 0.000 1.114 131 M CB -0.882 31.908 32.600 0.318 0.000 1.361 131 M HN 0.529 nan 8.290 nan 0.000 0.408 132 N N -0.151 118.565 118.700 0.026 0.000 2.120 132 N HA -0.193 4.546 4.740 -0.002 0.000 0.188 132 N C 1.676 177.179 175.510 -0.012 0.000 1.024 132 N CA 1.847 54.911 53.050 0.024 0.000 0.852 132 N CB -0.147 38.344 38.487 0.006 0.000 1.003 132 N HN 0.431 nan 8.380 nan 0.000 0.424 133 K N -0.419 119.941 120.400 -0.065 0.000 2.032 133 K HA -0.060 4.259 4.320 -0.002 0.000 0.209 133 K C 1.950 178.492 176.600 -0.095 0.000 1.048 133 K CA 1.387 57.616 56.287 -0.096 0.000 0.927 133 K CB -0.309 32.090 32.500 -0.168 0.000 0.712 133 K HN 0.319 nan 8.250 nan 0.000 0.441 134 A N 0.711 123.443 122.820 -0.147 0.000 1.933 134 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 134 A C 2.009 179.630 177.584 0.062 0.000 1.175 134 A CA 1.269 53.245 52.037 -0.101 0.000 0.628 134 A CB -0.471 18.449 19.000 -0.134 0.000 0.814 134 A HN 0.226 nan 8.150 nan 0.000 0.444 135 L N -1.056 120.204 121.223 0.061 0.000 2.179 135 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 135 L C 2.488 179.451 176.870 0.156 0.000 1.096 135 L CA 1.027 55.952 54.840 0.141 0.000 0.779 135 L CB -0.493 41.636 42.059 0.117 0.000 0.922 135 L HN 0.443 nan 8.230 nan 0.000 0.443 136 E N 0.174 120.416 120.200 0.070 0.000 2.110 136 E HA -0.253 4.096 4.350 -0.002 0.000 0.193 136 E C 2.071 178.685 176.600 0.024 0.000 0.988 136 E CA 1.062 57.480 56.400 0.031 0.000 0.804 136 E CB -0.105 29.597 29.700 0.004 0.000 0.745 136 E HN 0.246 nan 8.360 nan 0.000 0.458 137 L N 0.845 122.104 121.223 0.060 0.000 1.994 137 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 137 L C 2.188 179.116 176.870 0.097 0.000 1.071 137 L CA 1.636 56.531 54.840 0.092 0.000 0.745 137 L CB -0.770 41.382 42.059 0.156 0.000 0.892 137 L HN 0.087 nan 8.230 nan 0.000 0.431 138 F N 0.776 120.711 119.950 -0.025 0.000 2.087 138 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 138 F C 2.527 178.234 175.800 -0.155 0.000 1.100 138 F CA 2.057 59.964 58.000 -0.155 0.000 1.226 138 F CB -0.440 38.472 39.000 -0.146 0.000 0.983 138 F HN 0.076 nan 8.300 nan 0.000 0.479 139 R N 0.345 120.610 120.500 -0.393 0.000 2.096 139 R HA -0.172 4.167 4.340 -0.002 0.000 0.235 139 R C 2.365 178.443 176.300 -0.371 0.000 1.127 139 R CA 1.602 57.408 56.100 -0.490 0.000 0.968 139 R CB -0.503 29.671 30.300 -0.211 0.000 0.861 139 R HN 0.396 nan 8.270 nan 0.000 0.440 140 K N 0.793 121.064 120.400 -0.215 0.000 2.217 140 K HA -0.124 4.195 4.320 -0.002 0.000 0.202 140 K C 0.850 177.356 176.600 -0.157 0.000 1.051 140 K CA 1.702 57.897 56.287 -0.153 0.000 0.952 140 K CB 0.184 32.639 32.500 -0.075 0.000 0.736 140 K HN -0.054 nan 8.250 nan 0.000 0.453 141 D N 0.674 120.971 120.400 -0.170 0.000 2.213 141 D HA -0.014 4.625 4.640 -0.002 0.000 0.205 141 D C 1.783 177.950 176.300 -0.221 0.000 0.961 141 D CA 0.483 54.411 54.000 -0.120 0.000 0.853 141 D CB 0.190 40.991 40.800 0.002 0.000 0.967 141 D HN 0.166 nan 8.370 nan 0.000 0.496 142 I N 0.751 121.064 120.570 -0.427 0.000 2.333 142 I HA -0.119 4.050 4.170 -0.002 0.000 0.246 142 I C 2.136 177.938 176.117 -0.524 0.000 1.106 142 I CA 0.566 61.559 61.300 -0.512 0.000 1.411 142 I CB -0.417 37.083 38.000 -0.832 0.000 1.082 142 I HN -0.104 nan 8.210 nan 0.000 0.420 143 A N 0.725 123.251 122.820 -0.490 0.000 1.933 143 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 143 A C 2.501 180.009 177.584 -0.127 0.000 1.175 143 A CA 1.738 53.562 52.037 -0.354 0.000 0.628 143 A CB -0.613 18.239 19.000 -0.247 0.000 0.814 143 A HN 0.436 nan 8.150 nan 0.000 0.444 144 A N -0.475 122.280 122.820 -0.107 0.000 1.930 144 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 144 A C 2.007 179.598 177.584 0.012 0.000 1.175 144 A CA 1.986 54.002 52.037 -0.035 0.000 0.627 144 A CB -0.294 18.685 19.000 -0.034 0.000 0.815 144 A HN 0.342 nan 8.150 nan 0.000 0.443 145 K N -0.828 119.575 120.400 0.004 0.000 2.097 145 K HA -0.041 4.278 4.320 -0.002 0.000 0.205 145 K C 1.669 178.385 176.600 0.194 0.000 1.050 145 K CA 1.002 57.332 56.287 0.073 0.000 0.938 145 K CB -0.665 31.868 32.500 0.055 0.000 0.718 145 K HN 0.542 nan 8.250 nan 0.000 0.442 146 Y N 1.326 121.639 120.300 0.022 0.000 2.165 146 Y HA -0.189 4.360 4.550 -0.003 0.000 0.286 146 Y C 2.239 178.181 175.900 0.070 0.000 1.155 146 Y CA 1.020 59.175 58.100 0.091 0.000 1.164 146 Y CB -0.618 37.924 38.460 0.136 0.000 0.978 146 Y HN 0.089 nan 8.280 nan 0.000 0.513 147 K N 0.447 120.965 120.400 0.197 0.000 2.063 147 K HA -0.210 4.110 4.320 -0.002 0.000 0.208 147 K C 1.862 178.504 176.600 0.069 0.000 1.048 147 K CA 1.896 58.238 56.287 0.093 0.000 0.928 147 K CB -0.125 32.404 32.500 0.048 0.000 0.713 147 K HN 0.323 nan 8.250 nan 0.000 0.442 148 E N 0.149 120.389 120.200 0.068 0.000 2.204 148 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 148 E C 1.634 178.262 176.600 0.048 0.000 0.989 148 E CA 0.785 57.213 56.400 0.048 0.000 0.824 148 E CB 0.091 29.817 29.700 0.044 0.000 0.756 148 E HN 0.328 nan 8.360 nan 0.000 0.477 149 L N -0.898 120.365 121.223 0.068 0.000 2.558 149 L HA 0.160 4.499 4.340 -0.002 0.000 0.225 149 L C 1.289 178.177 176.870 0.029 0.000 1.128 149 L CA 0.389 55.254 54.840 0.042 0.000 0.868 149 L CB 0.272 42.355 42.059 0.040 0.000 1.006 149 L HN 0.286 nan 8.230 nan 0.000 0.454 150 G N -0.799 108.031 108.800 0.050 0.000 2.134 150 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.209 150 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.209 150 G C 0.283 175.235 174.900 0.085 0.000 0.993 150 G CA 0.291 45.416 45.100 0.042 0.000 0.669 150 G HN 0.335 nan 8.290 nan 0.000 0.519 151 Y N -0.045 120.203 120.300 -0.087 0.000 2.664 151 Y HA 0.410 4.961 4.550 0.002 0.000 0.278 151 Y C 1.364 177.217 175.900 -0.078 0.000 1.130 151 Y CA 1.139 59.151 58.100 -0.146 0.000 1.260 151 Y CB 0.342 38.600 38.460 -0.337 0.000 1.369 151 Y HN 0.216 nan 8.280 nan 0.000 0.499 152 Q N 2.290 122.072 119.800 -0.030 0.000 2.402 152 Q HA -0.137 4.202 4.340 -0.002 0.000 0.370 152 Q C -0.202 175.545 176.000 -0.420 0.000 1.334 152 Q CA 0.842 56.588 55.803 -0.094 0.000 1.151 152 Q CB -1.357 27.345 28.738 -0.060 0.000 1.324 152 Q HN 0.694 nan 8.270 nan 0.000 0.332 153 G N 0.000 108.316 108.800 -0.807 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 44.555 45.100 -0.908 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925