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 1jw8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 V N 1.736 121.639 119.914 -0.018 0.000 2.577 2 V HA 0.750 4.869 4.120 -0.002 0.000 0.303 2 V C -1.684 174.385 176.094 -0.042 0.000 1.042 2 V CA -0.717 61.583 62.300 -0.000 0.000 0.872 2 V CB 1.762 33.593 31.823 0.014 0.000 0.998 2 V HN 0.732 nan 8.190 nan 0.000 0.423 3 L N 5.801 126.973 121.223 -0.085 0.000 2.417 3 L HA 0.499 4.838 4.340 -0.002 0.000 0.268 3 L C 0.954 177.751 176.870 -0.122 0.000 1.158 3 L CA 0.836 55.489 54.840 -0.311 0.000 0.819 3 L CB 1.522 42.942 42.059 -1.065 0.000 1.112 3 L HN 0.904 nan 8.230 nan 0.000 0.458 4 S N 0.672 116.295 115.700 -0.128 0.000 2.614 4 S HA 0.131 4.600 4.470 -0.002 0.000 0.265 4 S C 1.001 175.659 174.600 0.097 0.000 1.303 4 S CA -0.234 57.968 58.200 0.004 0.000 1.000 4 S CB 0.852 64.043 63.200 -0.016 0.000 0.935 4 S HN 0.643 nan 8.310 nan 0.000 0.551 5 E N 1.753 122.061 120.200 0.179 0.000 2.118 5 E HA -0.044 4.305 4.350 -0.002 0.000 0.195 5 E C 2.017 178.718 176.600 0.169 0.000 0.992 5 E CA 1.912 58.458 56.400 0.244 0.000 0.804 5 E CB -1.167 28.629 29.700 0.161 0.000 0.741 5 E HN 0.853 nan 8.360 nan 0.000 0.458 6 G N 0.185 109.031 108.800 0.076 0.000 2.418 6 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.217 6 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.217 6 G C 1.436 176.343 174.900 0.012 0.000 1.158 6 G CA 0.896 46.017 45.100 0.036 0.000 0.771 6 G HN 0.378 nan 8.290 nan 0.000 0.545 7 E N -0.363 119.806 120.200 -0.052 0.000 2.051 7 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 7 E C 2.214 178.752 176.600 -0.104 0.000 0.991 7 E CA 0.866 57.179 56.400 -0.146 0.000 0.799 7 E CB -0.229 29.298 29.700 -0.289 0.000 0.748 7 E HN 0.718 nan 8.360 nan 0.000 0.449 8 W N 1.215 122.534 121.300 0.031 0.000 2.342 8 W HA -0.182 4.477 4.660 -0.001 0.000 0.297 8 W C 2.519 179.086 176.519 0.080 0.000 1.213 8 W CA 0.273 57.645 57.345 0.044 0.000 1.251 8 W CB 0.055 29.537 29.460 0.036 0.000 1.136 8 W HN 0.074 nan 8.180 nan 0.000 0.526 9 Q N 0.202 120.182 119.800 0.300 0.000 2.167 9 Q HA -0.110 4.230 4.340 -0.002 0.000 0.202 9 Q C 2.202 178.365 176.000 0.272 0.000 0.970 9 Q CA 1.164 57.143 55.803 0.294 0.000 0.855 9 Q CB -0.825 28.025 28.738 0.186 0.000 0.911 9 Q HN 0.462 nan 8.270 nan 0.000 0.438 10 L N -0.335 120.965 121.223 0.128 0.000 2.083 10 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 10 L C 2.397 179.391 176.870 0.206 0.000 1.083 10 L CA 0.701 55.604 54.840 0.105 0.000 0.752 10 L CB -0.556 41.514 42.059 0.019 0.000 0.899 10 L HN 0.015 nan 8.230 nan 0.000 0.433 11 V N 0.184 120.224 119.914 0.211 0.000 2.261 11 V HA -0.293 3.826 4.120 -0.002 0.000 0.246 11 V C 2.332 178.614 176.094 0.313 0.000 1.047 11 V CA 1.769 64.225 62.300 0.261 0.000 1.015 11 V CB -0.367 31.607 31.823 0.251 0.000 0.642 11 V HN 0.355 nan 8.190 nan 0.000 0.446 12 L N -1.129 120.281 121.223 0.312 0.000 2.217 12 L HA -0.122 4.217 4.340 -0.002 0.000 0.211 12 L C 2.471 179.465 176.870 0.206 0.000 1.107 12 L CA 1.206 56.197 54.840 0.252 0.000 0.783 12 L CB -0.667 41.503 42.059 0.184 0.000 0.919 12 L HN 0.401 nan 8.230 nan 0.000 0.442 13 H N -1.566 117.589 119.070 0.141 0.000 2.428 13 H HA -0.113 4.442 4.556 -0.002 0.000 0.296 13 H C 2.152 177.517 175.328 0.061 0.000 1.062 13 H CA 1.338 57.440 56.048 0.089 0.000 1.350 13 H CB 0.081 29.888 29.762 0.075 0.000 1.403 13 H HN 0.019 nan 8.280 nan 0.000 0.533 14 V N -0.245 119.803 119.914 0.223 0.000 2.591 14 V HA -0.166 3.953 4.120 -0.002 0.000 0.249 14 V C 1.904 177.975 176.094 -0.039 0.000 1.053 14 V CA 1.068 63.412 62.300 0.073 0.000 1.068 14 V CB -0.291 31.657 31.823 0.208 0.000 0.689 14 V HN 0.661 nan 8.190 nan 0.000 0.462 15 W N 0.411 121.667 121.300 -0.075 0.000 2.392 15 W HA -0.166 4.493 4.660 -0.001 0.000 0.279 15 W C 2.265 178.680 176.519 -0.173 0.000 1.225 15 W CA 1.418 58.687 57.345 -0.128 0.000 1.233 15 W CB -0.183 29.243 29.460 -0.056 0.000 1.122 15 W HN 0.423 nan 8.180 nan 0.000 0.561 16 A N 0.702 123.497 122.820 -0.042 0.000 1.978 16 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 16 A C 1.964 179.405 177.584 -0.239 0.000 1.170 16 A CA 1.591 53.553 52.037 -0.126 0.000 0.636 16 A CB -0.506 18.425 19.000 -0.116 0.000 0.810 16 A HN 0.068 nan 8.150 nan 0.000 0.448 17 K N -0.322 119.874 120.400 -0.340 0.000 2.076 17 K HA 0.024 4.344 4.320 -0.002 0.000 0.204 17 K C 1.951 178.213 176.600 -0.564 0.000 1.051 17 K CA 1.127 57.157 56.287 -0.429 0.000 0.949 17 K CB -1.153 30.928 32.500 -0.697 0.000 0.726 17 K HN 0.328 nan 8.250 nan 0.000 0.443 18 V N 2.240 121.616 119.914 -0.896 0.000 2.324 18 V HA -0.241 3.878 4.120 -0.002 0.000 0.250 18 V C 1.934 177.500 176.094 -0.879 0.000 1.060 18 V CA 1.851 63.322 62.300 -1.383 0.000 1.042 18 V CB -0.511 30.309 31.823 -1.671 0.000 0.650 18 V HN 0.400 nan 8.190 nan 0.000 0.450 19 E N -0.177 119.657 120.200 -0.609 0.000 2.478 19 E HA -0.027 4.322 4.350 -0.002 0.000 0.198 19 E C 2.175 178.662 176.600 -0.187 0.000 1.046 19 E CA 0.682 56.888 56.400 -0.325 0.000 0.870 19 E CB -0.197 29.379 29.700 -0.207 0.000 0.818 19 E HN 0.640 nan 8.360 nan 0.000 0.527 20 A N 1.531 124.249 122.820 -0.170 0.000 1.972 20 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 20 A C 1.073 178.642 177.584 -0.025 0.000 1.169 20 A CA 1.364 53.363 52.037 -0.064 0.000 0.635 20 A CB 0.213 19.202 19.000 -0.018 0.000 0.810 20 A HN 0.162 nan 8.150 nan 0.000 0.446 21 D N -1.958 118.436 120.400 -0.009 0.000 2.752 21 D HA 0.183 4.822 4.640 -0.002 0.000 0.242 21 D C 0.320 176.676 176.300 0.092 0.000 1.295 21 D CA 0.031 54.066 54.000 0.057 0.000 0.846 21 D CB 0.384 41.238 40.800 0.091 0.000 1.454 21 D HN -0.089 nan 8.370 nan 0.000 0.535 22 V N 2.652 122.547 119.914 -0.032 0.000 2.427 22 V HA -0.064 4.055 4.120 -0.002 0.000 0.248 22 V C 2.131 178.227 176.094 0.003 0.000 1.051 22 V CA 2.544 64.800 62.300 -0.073 0.000 1.048 22 V CB -0.271 31.493 31.823 -0.098 0.000 0.666 22 V HN 0.549 nan 8.190 nan 0.000 0.456 23 A N 0.119 122.942 122.820 0.006 0.000 1.883 23 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 23 A C 2.368 179.945 177.584 -0.012 0.000 1.186 23 A CA 2.023 54.059 52.037 -0.003 0.000 0.624 23 A CB -1.443 17.555 19.000 -0.003 0.000 0.822 23 A HN 0.645 nan 8.150 nan 0.000 0.444 24 G N -1.531 107.263 108.800 -0.010 0.000 2.408 24 G HA2 -0.183 3.777 3.960 -0.002 0.000 0.217 24 G HA3 -0.183 3.777 3.960 -0.002 0.000 0.217 24 G C 1.354 176.178 174.900 -0.126 0.000 1.150 24 G CA 1.232 46.285 45.100 -0.077 0.000 0.776 24 G HN 0.692 nan 8.290 nan 0.000 0.542 25 H N 0.162 119.167 119.070 -0.109 0.000 2.353 25 H HA 0.027 4.582 4.556 -0.002 0.000 0.300 25 H C 2.819 178.076 175.328 -0.117 0.000 1.090 25 H CA 1.393 57.365 56.048 -0.126 0.000 1.327 25 H CB -0.286 29.363 29.762 -0.188 0.000 1.383 25 H HN 0.350 nan 8.280 nan 0.000 0.508 26 G N 0.015 108.821 108.800 0.011 0.000 2.408 26 G HA2 -0.250 3.710 3.960 -0.002 0.000 0.217 26 G HA3 -0.250 3.710 3.960 -0.002 0.000 0.217 26 G C 1.444 176.291 174.900 -0.089 0.000 1.150 26 G CA 0.573 45.648 45.100 -0.041 0.000 0.776 26 G HN 0.404 nan 8.290 nan 0.000 0.542 27 Q N 0.120 119.866 119.800 -0.089 0.000 2.050 27 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 27 Q C 2.234 178.157 176.000 -0.128 0.000 0.980 27 Q CA 1.449 57.184 55.803 -0.114 0.000 0.840 27 Q CB -0.111 28.570 28.738 -0.095 0.000 0.898 27 Q HN 0.308 nan 8.270 nan 0.000 0.424 28 D N 0.498 120.829 120.400 -0.116 0.000 2.117 28 D HA -0.120 4.520 4.640 -0.002 0.000 0.197 28 D C 1.798 178.038 176.300 -0.100 0.000 0.987 28 D CA 0.977 54.913 54.000 -0.107 0.000 0.829 28 D CB -0.103 40.627 40.800 -0.118 0.000 0.961 28 D HN 0.228 nan 8.370 nan 0.000 0.460 29 I N 0.216 120.731 120.570 -0.092 0.000 2.202 29 I HA -0.196 3.973 4.170 -0.002 0.000 0.242 29 I C 2.315 178.309 176.117 -0.204 0.000 1.091 29 I CA 0.622 61.870 61.300 -0.086 0.000 1.368 29 I CB -0.067 37.915 38.000 -0.030 0.000 1.058 29 I HN -0.027 nan 8.210 nan 0.000 0.410 30 L N 0.264 121.307 121.223 -0.300 0.000 2.093 30 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 30 L C 2.489 178.875 176.870 -0.807 0.000 1.085 30 L CA 1.360 55.816 54.840 -0.640 0.000 0.755 30 L CB -0.392 41.316 42.059 -0.585 0.000 0.904 30 L HN 0.217 nan 8.230 nan 0.000 0.435 31 I N -0.427 119.904 120.570 -0.397 0.000 2.226 31 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 31 I C 2.794 178.799 176.117 -0.186 0.000 1.100 31 I CA 0.923 62.096 61.300 -0.213 0.000 1.374 31 I CB -0.233 37.701 38.000 -0.110 0.000 1.057 31 I HN 0.218 nan 8.210 nan 0.000 0.413 32 R N 1.427 121.815 120.500 -0.187 0.000 2.073 32 R HA -0.202 4.137 4.340 -0.002 0.000 0.234 32 R C 2.169 178.370 176.300 -0.164 0.000 1.134 32 R CA 1.616 57.615 56.100 -0.168 0.000 0.952 32 R CB -0.844 29.370 30.300 -0.142 0.000 0.850 32 R HN 0.256 nan 8.270 nan 0.000 0.433 33 L N -0.205 120.898 121.223 -0.201 0.000 1.989 33 L HA -0.114 4.225 4.340 -0.002 0.000 0.211 33 L C 1.836 178.702 176.870 -0.007 0.000 1.071 33 L CA 1.883 56.659 54.840 -0.107 0.000 0.749 33 L CB -0.726 41.207 42.059 -0.212 0.000 0.890 33 L HN 0.167 nan 8.230 nan 0.000 0.431 34 F N 0.085 120.004 119.950 -0.053 0.000 2.234 34 F HA -0.092 4.433 4.527 -0.002 0.000 0.299 34 F C 2.412 178.154 175.800 -0.098 0.000 1.087 34 F CA 1.131 59.090 58.000 -0.069 0.000 1.340 34 F CB -1.042 37.900 39.000 -0.097 0.000 1.031 34 F HN 0.128 nan 8.300 nan 0.000 0.500 35 K N -0.355 120.070 120.400 0.043 0.000 2.076 35 K HA -0.034 4.285 4.320 -0.002 0.000 0.204 35 K C 2.213 178.724 176.600 -0.148 0.000 1.051 35 K CA 1.309 57.567 56.287 -0.048 0.000 0.949 35 K CB -0.251 32.205 32.500 -0.072 0.000 0.726 35 K HN 0.020 nan 8.250 nan 0.000 0.443 36 S N -0.235 115.324 115.700 -0.234 0.000 2.414 36 S HA -0.024 4.445 4.470 -0.002 0.000 0.227 36 S C 0.302 174.431 174.600 -0.784 0.000 1.022 36 S CA 0.684 58.587 58.200 -0.495 0.000 0.958 36 S CB 0.021 62.894 63.200 -0.544 0.000 0.797 36 S HN 0.305 nan 8.310 nan 0.000 0.493 37 H N -0.452 118.483 119.070 -0.224 0.000 2.488 37 H HA 0.244 4.799 4.556 -0.002 0.000 0.237 37 H C -2.438 172.817 175.328 -0.122 0.000 1.395 37 H CA -1.531 54.332 56.048 -0.309 0.000 1.491 37 H CB 0.941 30.293 29.762 -0.683 0.000 1.567 37 H HN 0.128 nan 8.280 nan 0.000 0.508 38 P HA -0.202 nan 4.420 nan 0.000 0.219 38 P C 1.813 179.134 177.300 0.035 0.000 1.146 38 P CA 1.156 64.269 63.100 0.022 0.000 0.808 38 P CB 0.409 32.104 31.700 -0.009 0.000 0.779 39 E N -0.036 120.191 120.200 0.044 0.000 2.209 39 E HA -0.204 4.146 4.350 -0.002 0.000 0.196 39 E C 1.452 178.079 176.600 0.045 0.000 0.993 39 E CA 2.132 58.580 56.400 0.081 0.000 0.819 39 E CB -1.675 28.123 29.700 0.164 0.000 0.745 39 E HN 0.329 nan 8.360 nan 0.000 0.477 40 T N -0.299 114.223 114.554 -0.053 0.000 2.867 40 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 40 T C 1.976 176.853 174.700 0.295 0.000 1.057 40 T CA 0.978 63.072 62.100 -0.011 0.000 1.136 40 T CB -0.379 68.536 68.868 0.079 0.000 0.874 40 T HN 0.133 nan 8.240 nan 0.000 0.466 41 L N 1.775 123.076 121.223 0.129 0.000 2.131 41 L HA 0.112 4.451 4.340 -0.002 0.000 0.210 41 L C 2.426 179.331 176.870 0.059 0.000 1.092 41 L CA 1.835 56.555 54.840 -0.201 0.000 0.759 41 L CB -0.964 40.779 42.059 -0.527 0.000 0.903 41 L HN 0.340 nan 8.230 nan 0.000 0.435 42 E N -0.778 119.472 120.200 0.084 0.000 2.333 42 E HA -0.182 4.167 4.350 -0.002 0.000 0.198 42 E C 1.730 178.398 176.600 0.114 0.000 1.007 42 E CA 0.742 57.196 56.400 0.091 0.000 0.845 42 E CB 0.038 29.795 29.700 0.096 0.000 0.766 42 E HN 0.275 nan 8.360 nan 0.000 0.507 43 K N -0.261 120.226 120.400 0.146 0.000 2.432 43 K HA -0.017 4.302 4.320 -0.002 0.000 0.196 43 K C -0.366 176.129 176.600 -0.176 0.000 1.038 43 K CA 0.346 56.633 56.287 0.001 0.000 0.986 43 K CB 0.080 32.570 32.500 -0.018 0.000 0.782 43 K HN 0.146 nan 8.250 nan 0.000 0.485 44 F N 1.596 121.557 119.950 0.018 0.000 2.309 44 F HA 0.138 4.664 4.527 -0.002 0.000 0.366 44 F C 1.001 176.754 175.800 -0.078 0.000 1.104 44 F CA -0.674 57.313 58.000 -0.022 0.000 1.179 44 F CB 0.981 40.034 39.000 0.090 0.000 1.437 44 F HN -0.152 nan 8.300 nan 0.000 0.528 45 D N 1.043 121.447 120.400 0.007 0.000 2.221 45 D HA -0.161 4.479 4.640 -0.002 0.000 0.204 45 D C 2.242 178.504 176.300 -0.063 0.000 0.982 45 D CA 1.157 55.146 54.000 -0.018 0.000 0.857 45 D CB 0.033 40.809 40.800 -0.040 0.000 0.934 45 D HN 0.438 nan 8.370 nan 0.000 0.475 46 R N -1.010 119.359 120.500 -0.218 0.000 2.193 46 R HA -0.005 4.334 4.340 -0.002 0.000 0.213 46 R C 0.943 177.023 176.300 -0.367 0.000 1.055 46 R CA 0.707 56.545 56.100 -0.437 0.000 0.995 46 R CB 0.118 29.895 30.300 -0.872 0.000 0.893 46 R HN 0.085 nan 8.270 nan 0.000 0.459 47 F N -0.396 119.617 119.950 0.105 0.000 2.746 47 F HA 0.184 4.710 4.527 -0.002 0.000 0.313 47 F C 1.340 176.993 175.800 -0.244 0.000 1.095 47 F CA -0.225 57.719 58.000 -0.093 0.000 1.224 47 F CB 0.307 39.164 39.000 -0.238 0.000 1.060 47 F HN -0.070 nan 8.300 nan 0.000 0.584 48 K N 0.836 121.273 120.400 0.062 0.000 2.504 48 K HA -0.133 4.186 4.320 -0.002 0.000 0.195 48 K C 1.547 178.129 176.600 -0.030 0.000 1.036 48 K CA 1.482 57.749 56.287 -0.033 0.000 0.984 48 K CB -0.783 31.731 32.500 0.023 0.000 0.788 48 K HN 0.408 nan 8.250 nan 0.000 0.488 49 H N 1.020 120.085 119.070 -0.008 0.000 2.524 49 H HA 0.085 4.640 4.556 -0.002 0.000 0.282 49 H C 0.338 175.663 175.328 -0.005 0.000 1.016 49 H CA -0.076 55.968 56.048 -0.006 0.000 1.270 49 H CB -0.493 29.269 29.762 0.001 0.000 1.394 49 H HN 0.116 nan 8.280 nan 0.000 0.568 50 L N 2.096 122.974 121.223 -0.574 0.000 2.418 50 L HA 0.071 4.410 4.340 -0.002 0.000 0.274 50 L C 1.294 178.060 176.870 -0.173 0.000 1.135 50 L CA 0.059 54.678 54.840 -0.369 0.000 0.870 50 L CB 0.945 42.790 42.059 -0.357 0.000 1.154 50 L HN 0.106 nan 8.230 nan 0.000 0.462 51 K N 0.947 121.293 120.400 -0.090 0.000 2.308 51 K HA 0.091 4.410 4.320 -0.002 0.000 0.197 51 K C 0.499 177.072 176.600 -0.045 0.000 1.049 51 K CA 0.532 56.787 56.287 -0.053 0.000 0.991 51 K CB 0.538 33.026 32.500 -0.021 0.000 0.836 51 K HN 0.806 nan 8.250 nan 0.000 0.500 52 T N -2.992 111.536 114.554 -0.043 0.000 2.883 52 T HA 0.181 4.530 4.350 -0.002 0.000 0.296 52 T C 0.699 175.382 174.700 -0.029 0.000 1.117 52 T CA -0.901 61.181 62.100 -0.030 0.000 1.006 52 T CB 2.272 71.127 68.868 -0.021 0.000 1.191 52 T HN 0.058 nan 8.240 nan 0.000 0.508 53 E N 0.612 120.799 120.200 -0.023 0.000 2.118 53 E HA -0.142 4.207 4.350 -0.002 0.000 0.195 53 E C 2.202 178.786 176.600 -0.026 0.000 0.992 53 E CA 1.501 57.887 56.400 -0.022 0.000 0.804 53 E CB -0.532 29.152 29.700 -0.026 0.000 0.741 53 E HN 0.759 nan 8.360 nan 0.000 0.458 54 A N 1.067 123.873 122.820 -0.023 0.000 1.902 54 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 54 A C 1.962 179.535 177.584 -0.018 0.000 1.181 54 A CA 1.747 53.773 52.037 -0.020 0.000 0.623 54 A CB -0.541 18.451 19.000 -0.014 0.000 0.818 54 A HN 0.365 nan 8.150 nan 0.000 0.443 55 E N -0.736 119.452 120.200 -0.020 0.000 2.077 55 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 55 E C 2.097 178.678 176.600 -0.031 0.000 0.989 55 E CA 1.425 57.814 56.400 -0.018 0.000 0.800 55 E CB -0.274 29.410 29.700 -0.026 0.000 0.746 55 E HN 0.677 nan 8.360 nan 0.000 0.452 56 M N 0.564 120.137 119.600 -0.045 0.000 2.117 56 M HA -0.176 4.303 4.480 -0.002 0.000 0.262 56 M C 2.133 178.401 176.300 -0.054 0.000 1.065 56 M CA 1.473 56.739 55.300 -0.055 0.000 1.114 56 M CB -0.128 32.459 32.600 -0.022 0.000 1.361 56 M HN -0.073 nan 8.290 nan 0.000 0.408 57 K N 0.082 120.457 120.400 -0.042 0.000 2.148 57 K HA -0.036 4.283 4.320 -0.002 0.000 0.204 57 K C 1.830 178.413 176.600 -0.029 0.000 1.050 57 K CA 1.259 57.521 56.287 -0.042 0.000 0.942 57 K CB -0.120 32.357 32.500 -0.038 0.000 0.724 57 K HN 0.292 nan 8.250 nan 0.000 0.446 58 A N 0.824 123.634 122.820 -0.016 0.000 2.218 58 A HA 0.009 4.328 4.320 -0.002 0.000 0.209 58 A C 1.009 178.602 177.584 0.015 0.000 1.168 58 A CA 0.091 52.128 52.037 0.000 0.000 0.804 58 A CB 0.138 19.142 19.000 0.007 0.000 0.834 58 A HN 0.117 nan 8.150 nan 0.000 0.482 59 S N 0.695 116.400 115.700 0.009 0.000 2.414 59 S HA 0.156 4.625 4.470 -0.002 0.000 0.290 59 S C 0.911 175.534 174.600 0.039 0.000 1.160 59 S CA -0.488 57.737 58.200 0.041 0.000 1.069 59 S CB 0.114 63.330 63.200 0.026 0.000 1.012 59 S HN 0.411 nan 8.310 nan 0.000 0.510 60 E N 3.889 124.128 120.200 0.065 0.000 2.110 60 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 60 E C 1.105 177.765 176.600 0.100 0.000 0.988 60 E CA 1.196 57.635 56.400 0.065 0.000 0.804 60 E CB -0.139 29.600 29.700 0.065 0.000 0.745 60 E HN 0.721 nan 8.360 nan 0.000 0.458 61 D N 0.500 121.000 120.400 0.167 0.000 2.144 61 D HA -0.118 4.521 4.640 -0.002 0.000 0.200 61 D C 2.035 178.486 176.300 0.252 0.000 0.978 61 D CA 0.381 54.546 54.000 0.275 0.000 0.833 61 D CB -0.216 40.820 40.800 0.392 0.000 0.961 61 D HN 0.078 nan 8.370 nan 0.000 0.470 62 L N 1.216 122.434 121.223 -0.008 0.000 2.093 62 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 62 L C 2.069 178.858 176.870 -0.136 0.000 1.085 62 L CA 1.679 56.247 54.840 -0.452 0.000 0.755 62 L CB -0.385 41.346 42.059 -0.548 0.000 0.904 62 L HN -0.137 nan 8.230 nan 0.000 0.435 63 K N -0.420 119.950 120.400 -0.050 0.000 2.032 63 K HA -0.232 4.087 4.320 -0.002 0.000 0.209 63 K C 2.144 178.759 176.600 0.026 0.000 1.048 63 K CA 1.777 58.053 56.287 -0.019 0.000 0.927 63 K CB -0.078 32.418 32.500 -0.007 0.000 0.712 63 K HN 0.291 nan 8.250 nan 0.000 0.441 64 K N -0.762 119.684 120.400 0.078 0.000 2.097 64 K HA -0.212 4.107 4.320 -0.002 0.000 0.206 64 K C 2.209 178.896 176.600 0.145 0.000 1.049 64 K CA 1.746 58.097 56.287 0.107 0.000 0.933 64 K CB -0.288 32.293 32.500 0.135 0.000 0.717 64 K HN 0.356 nan 8.250 nan 0.000 0.442 65 H N 0.135 119.263 119.070 0.097 0.000 2.357 65 H HA -0.033 4.522 4.556 -0.002 0.000 0.301 65 H C 1.972 177.345 175.328 0.075 0.000 1.082 65 H CA 1.873 58.005 56.048 0.140 0.000 1.342 65 H CB -0.386 29.516 29.762 0.233 0.000 1.389 65 H HN 0.208 nan 8.280 nan 0.000 0.511 66 G N 0.008 108.757 108.800 -0.084 0.000 2.422 66 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 66 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 66 G C 1.785 176.637 174.900 -0.080 0.000 1.146 66 G CA 1.100 46.119 45.100 -0.135 0.000 0.769 66 G HN 0.389 nan 8.290 nan 0.000 0.547 67 V N 0.892 120.788 119.914 -0.029 0.000 2.343 67 V HA -0.181 3.939 4.120 -0.002 0.000 0.247 67 V C 3.135 179.233 176.094 0.006 0.000 1.051 67 V CA 2.318 64.617 62.300 -0.002 0.000 1.036 67 V CB -0.935 30.899 31.823 0.018 0.000 0.654 67 V HN 0.376 nan 8.190 nan 0.000 0.451 68 T N 0.103 114.657 114.554 0.001 0.000 2.684 68 T HA -0.185 4.164 4.350 -0.002 0.000 0.267 68 T C 1.943 176.641 174.700 -0.004 0.000 1.036 68 T CA 1.803 63.915 62.100 0.020 0.000 1.148 68 T CB -0.261 68.644 68.868 0.061 0.000 0.863 68 T HN 0.280 nan 8.240 nan 0.000 0.436 69 V N 1.384 121.243 119.914 -0.092 0.000 2.261 69 V HA -0.091 4.028 4.120 -0.002 0.000 0.246 69 V C 2.482 178.585 176.094 0.015 0.000 1.047 69 V CA 1.504 63.770 62.300 -0.057 0.000 1.015 69 V CB -0.612 31.125 31.823 -0.142 0.000 0.642 69 V HN 0.440 nan 8.190 nan 0.000 0.446 70 L N -0.468 120.784 121.223 0.049 0.000 2.217 70 L HA -0.114 4.225 4.340 -0.002 0.000 0.211 70 L C 2.560 179.569 176.870 0.233 0.000 1.107 70 L CA 1.503 56.457 54.840 0.190 0.000 0.783 70 L CB -0.886 41.271 42.059 0.164 0.000 0.919 70 L HN 0.371 nan 8.230 nan 0.000 0.442 71 T N 0.048 114.678 114.554 0.127 0.000 2.821 71 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 71 T C 2.063 176.803 174.700 0.067 0.000 1.046 71 T CA 1.232 63.403 62.100 0.118 0.000 1.139 71 T CB -0.112 68.801 68.868 0.075 0.000 0.871 71 T HN 0.429 nan 8.240 nan 0.000 0.454 72 A N 1.370 124.211 122.820 0.035 0.000 1.902 72 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 72 A C 2.230 179.767 177.584 -0.079 0.000 1.181 72 A CA 1.257 53.293 52.037 -0.002 0.000 0.623 72 A CB -0.803 18.208 19.000 0.017 0.000 0.818 72 A HN 0.406 nan 8.150 nan 0.000 0.443 73 L N 0.141 121.291 121.223 -0.121 0.000 2.046 73 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 73 L C 2.375 178.993 176.870 -0.419 0.000 1.077 73 L CA 2.300 56.953 54.840 -0.312 0.000 0.747 73 L CB -1.049 40.821 42.059 -0.315 0.000 0.896 73 L HN 0.295 nan 8.230 nan 0.000 0.432 74 G N -1.118 107.501 108.800 -0.301 0.000 2.422 74 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 74 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 74 G C 1.591 176.331 174.900 -0.267 0.000 1.146 74 G CA 0.749 45.568 45.100 -0.468 0.000 0.769 74 G HN 0.628 nan 8.290 nan 0.000 0.547 75 A N 0.604 123.350 122.820 -0.124 0.000 1.930 75 A HA 0.095 4.414 4.320 -0.002 0.000 0.217 75 A C 2.375 179.897 177.584 -0.105 0.000 1.175 75 A CA 1.128 53.114 52.037 -0.084 0.000 0.627 75 A CB -0.296 18.685 19.000 -0.031 0.000 0.815 75 A HN 0.379 nan 8.150 nan 0.000 0.443 76 I N -0.325 120.168 120.570 -0.129 0.000 2.179 76 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 76 I C 2.336 178.394 176.117 -0.099 0.000 1.088 76 I CA 1.140 62.394 61.300 -0.077 0.000 1.357 76 I CB -0.301 37.621 38.000 -0.129 0.000 1.051 76 I HN 0.287 nan 8.210 nan 0.000 0.409 77 L N 0.335 121.421 121.223 -0.227 0.000 2.083 77 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 77 L C 2.377 179.096 176.870 -0.251 0.000 1.083 77 L CA 1.446 56.172 54.840 -0.189 0.000 0.752 77 L CB -0.575 41.267 42.059 -0.361 0.000 0.899 77 L HN 0.171 nan 8.230 nan 0.000 0.433 78 K N -0.209 120.052 120.400 -0.231 0.000 2.362 78 K HA -0.102 4.217 4.320 -0.002 0.000 0.200 78 K C 1.793 178.248 176.600 -0.241 0.000 1.046 78 K CA 0.582 56.750 56.287 -0.198 0.000 0.952 78 K CB 0.067 32.493 32.500 -0.122 0.000 0.753 78 K HN 0.106 nan 8.250 nan 0.000 0.466 79 K N 1.009 121.272 120.400 -0.229 0.000 2.504 79 K HA -0.015 4.304 4.320 -0.002 0.000 0.195 79 K C -0.031 176.331 176.600 -0.398 0.000 1.036 79 K CA 0.417 56.578 56.287 -0.211 0.000 0.984 79 K CB 0.083 32.539 32.500 -0.073 0.000 0.788 79 K HN 0.116 nan 8.250 nan 0.000 0.488 80 K N -0.052 119.826 120.400 -0.870 0.000 3.156 80 K HA -0.258 4.061 4.320 -0.002 0.000 0.266 80 K C 0.674 176.653 176.600 -1.035 0.000 0.966 80 K CA 0.329 55.451 56.287 -1.942 0.000 0.719 80 K CB -1.901 29.682 32.500 -1.527 0.000 1.333 80 K HN 0.528 nan 8.250 nan 0.000 0.468 81 G N -0.103 108.335 108.800 -0.604 0.000 2.234 81 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.235 81 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.235 81 G C -0.022 174.399 174.900 -0.798 0.000 0.997 81 G CA 0.175 44.997 45.100 -0.463 0.000 0.623 81 G HN 0.590 nan 8.290 nan 0.000 0.514 82 H N 1.612 120.428 119.070 -0.423 0.000 2.638 82 H HA 0.220 4.776 4.556 -0.001 0.000 0.232 82 H C 1.170 176.399 175.328 -0.166 0.000 1.756 82 H CA 0.738 56.623 56.048 -0.271 0.000 1.234 82 H CB -0.705 28.948 29.762 -0.181 0.000 1.616 82 H HN 0.845 nan 8.280 nan 0.000 0.510 83 H N -0.702 118.384 119.070 0.026 0.000 2.528 83 H HA 0.086 4.641 4.556 -0.002 0.000 0.282 83 H C 1.355 176.703 175.328 0.033 0.000 1.097 83 H CA -0.107 55.955 56.048 0.023 0.000 1.121 83 H CB 0.622 30.400 29.762 0.027 0.000 1.590 83 H HN 0.287 nan 8.280 nan 0.000 0.553 84 E N 2.590 122.919 120.200 0.214 0.000 2.058 84 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 84 E C 2.344 179.009 176.600 0.109 0.000 0.997 84 E CA 1.976 58.470 56.400 0.157 0.000 0.801 84 E CB -0.213 29.541 29.700 0.091 0.000 0.746 84 E HN 0.494 nan 8.360 nan 0.000 0.450 85 A N 0.189 123.062 122.820 0.089 0.000 1.933 85 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 85 A C 2.035 179.659 177.584 0.066 0.000 1.175 85 A CA 1.806 53.881 52.037 0.064 0.000 0.628 85 A CB -0.591 18.437 19.000 0.047 0.000 0.814 85 A HN 0.317 nan 8.150 nan 0.000 0.444 86 E N 0.035 120.282 120.200 0.078 0.000 2.107 86 E HA -0.004 4.345 4.350 -0.002 0.000 0.191 86 E C 1.836 178.473 176.600 0.062 0.000 0.982 86 E CA 0.672 57.111 56.400 0.066 0.000 0.809 86 E CB -0.250 29.488 29.700 0.064 0.000 0.756 86 E HN 0.610 nan 8.360 nan 0.000 0.459 87 L N 0.480 121.738 121.223 0.060 0.000 2.217 87 L HA -0.082 4.257 4.340 -0.002 0.000 0.211 87 L C 2.041 178.939 176.870 0.047 0.000 1.107 87 L CA 0.841 55.698 54.840 0.028 0.000 0.783 87 L CB -0.271 41.770 42.059 -0.030 0.000 0.919 87 L HN 0.096 nan 8.230 nan 0.000 0.442 88 K N 0.399 120.833 120.400 0.058 0.000 1.991 88 K HA -0.159 4.160 4.320 -0.002 0.000 0.212 88 K C -0.336 176.307 176.600 0.071 0.000 1.049 88 K CA 1.688 58.012 56.287 0.060 0.000 0.932 88 K CB -1.097 31.435 32.500 0.053 0.000 0.717 88 K HN 0.287 nan 8.250 nan 0.000 0.441 89 P HA -0.155 nan 4.420 nan 0.000 0.217 89 P C 1.493 178.868 177.300 0.125 0.000 1.151 89 P CA 1.037 64.188 63.100 0.085 0.000 0.828 89 P CB 0.080 31.828 31.700 0.080 0.000 0.788 90 L N 0.245 121.544 121.223 0.126 0.000 2.056 90 L HA -0.019 4.320 4.340 -0.002 0.000 0.207 90 L C 2.556 179.549 176.870 0.205 0.000 1.078 90 L CA 1.980 56.914 54.840 0.156 0.000 0.749 90 L CB -1.456 40.646 42.059 0.071 0.000 0.901 90 L HN -0.103 nan 8.230 nan 0.000 0.433 91 A N -1.115 121.800 122.820 0.158 0.000 1.902 91 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 91 A C 2.316 180.046 177.584 0.243 0.000 1.181 91 A CA 1.854 54.047 52.037 0.261 0.000 0.623 91 A CB -0.717 18.392 19.000 0.183 0.000 0.818 91 A HN 0.646 nan 8.150 nan 0.000 0.443 92 Q N 0.291 120.172 119.800 0.135 0.000 2.084 92 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 92 Q C 2.294 178.290 176.000 -0.007 0.000 0.978 92 Q CA 2.359 58.192 55.803 0.050 0.000 0.844 92 Q CB -0.197 28.560 28.738 0.031 0.000 0.898 92 Q HN 0.790 nan 8.270 nan 0.000 0.426 93 S N -0.868 114.862 115.700 0.050 0.000 2.368 93 S HA -0.168 4.302 4.470 -0.002 0.000 0.224 93 S C 1.564 176.041 174.600 -0.204 0.000 1.029 93 S CA 1.281 59.415 58.200 -0.111 0.000 0.988 93 S CB -0.559 62.640 63.200 -0.003 0.000 0.838 93 S HN 0.511 nan 8.310 nan 0.000 0.462 94 H N 1.730 120.821 119.070 0.035 0.000 2.428 94 H HA 0.415 4.969 4.556 -0.002 0.000 0.296 94 H C 2.407 177.633 175.328 -0.170 0.000 1.062 94 H CA 1.081 57.211 56.048 0.137 0.000 1.350 94 H CB -0.482 29.486 29.762 0.345 0.000 1.403 94 H HN 0.579 nan 8.280 nan 0.000 0.533 95 A N -0.487 122.162 122.820 -0.284 0.000 1.874 95 A HA -0.089 4.230 4.320 -0.002 0.000 0.214 95 A C 2.200 179.284 177.584 -0.834 0.000 1.189 95 A CA 1.896 53.370 52.037 -0.937 0.000 0.615 95 A CB -0.443 18.171 19.000 -0.643 0.000 0.830 95 A HN 0.399 nan 8.150 nan 0.000 0.443 96 T N -1.385 112.893 114.554 -0.459 0.000 3.033 96 T HA 0.075 4.424 4.350 -0.002 0.000 0.248 96 T C 1.944 176.444 174.700 -0.334 0.000 1.040 96 T CA 1.213 63.097 62.100 -0.359 0.000 1.133 96 T CB 0.114 68.849 68.868 -0.221 0.000 0.895 96 T HN 0.489 nan 8.240 nan 0.000 0.465 97 K N 0.050 120.214 120.400 -0.394 0.000 2.121 97 K HA 0.003 4.322 4.320 -0.002 0.000 0.203 97 K C 2.091 178.465 176.600 -0.377 0.000 1.041 97 K CA 0.562 56.603 56.287 -0.411 0.000 0.969 97 K CB 0.100 32.279 32.500 -0.535 0.000 0.799 97 K HN 0.258 nan 8.250 nan 0.000 0.456 98 H N 0.916 119.828 119.070 -0.264 0.000 2.482 98 H HA 0.146 4.701 4.556 -0.002 0.000 0.286 98 H C -0.039 175.138 175.328 -0.252 0.000 1.017 98 H CA 0.634 56.514 56.048 -0.281 0.000 1.322 98 H CB 0.169 29.686 29.762 -0.408 0.000 1.426 98 H HN 0.127 nan 8.280 nan 0.000 0.546 99 K N 0.737 120.983 120.400 -0.256 0.000 3.585 99 K HA -0.113 4.206 4.320 -0.002 0.000 0.275 99 K C -1.026 175.508 176.600 -0.110 0.000 1.026 99 K CA 0.044 56.103 56.287 -0.378 0.000 0.800 99 K CB -1.094 31.253 32.500 -0.256 0.000 1.401 99 K HN 0.136 nan 8.250 nan 0.000 0.453 100 I N 2.124 122.696 120.570 0.003 0.000 2.307 100 I HA 0.223 4.392 4.170 -0.002 0.000 0.289 100 I C -1.678 174.641 176.117 0.338 0.000 1.021 100 I CA -2.736 58.697 61.300 0.222 0.000 1.224 100 I CB 0.321 38.552 38.000 0.385 0.000 1.376 100 I HN 0.043 nan 8.210 nan 0.000 0.470 101 P HA 0.173 nan 4.420 nan 0.000 0.272 101 P C 1.294 178.644 177.300 0.082 0.000 1.223 101 P CA -0.375 62.748 63.100 0.040 0.000 0.784 101 P CB 1.407 32.931 31.700 -0.293 0.000 0.923 102 I N 1.118 121.728 120.570 0.067 0.000 2.248 102 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 102 I C 2.188 178.244 176.117 -0.101 0.000 1.107 102 I CA 1.858 63.137 61.300 -0.034 0.000 1.373 102 I CB -1.212 36.730 38.000 -0.095 0.000 1.055 102 I HN 0.499 nan 8.210 nan 0.000 0.418 103 K N 0.644 120.935 120.400 -0.181 0.000 2.103 103 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 103 K C 2.190 178.498 176.600 -0.487 0.000 1.048 103 K CA 1.590 57.663 56.287 -0.357 0.000 0.930 103 K CB -0.320 31.973 32.500 -0.345 0.000 0.716 103 K HN 0.386 nan 8.250 nan 0.000 0.444 104 Y N -0.228 119.866 120.300 -0.343 0.000 2.337 104 Y HA -0.084 4.465 4.550 -0.001 0.000 0.293 104 Y C 1.835 177.745 175.900 0.017 0.000 1.123 104 Y CA 0.195 58.216 58.100 -0.131 0.000 1.201 104 Y CB 0.131 38.677 38.460 0.143 0.000 1.011 104 Y HN -0.020 nan 8.280 nan 0.000 0.545 105 L N 0.037 121.372 121.223 0.187 0.000 2.141 105 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 105 L C 1.987 178.932 176.870 0.124 0.000 1.094 105 L CA 1.236 56.186 54.840 0.183 0.000 0.763 105 L CB -0.467 41.660 42.059 0.113 0.000 0.908 105 L HN 0.299 nan 8.230 nan 0.000 0.437 106 E N 0.184 120.384 120.200 -0.001 0.000 2.051 106 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 106 E C 2.166 178.833 176.600 0.112 0.000 0.991 106 E CA 1.394 57.794 56.400 0.000 0.000 0.799 106 E CB -0.201 29.431 29.700 -0.114 0.000 0.748 106 E HN 0.455 nan 8.360 nan 0.000 0.449 107 F N 0.654 120.610 119.950 0.010 0.000 2.134 107 F HA -0.166 4.360 4.527 -0.001 0.000 0.299 107 F C 2.503 178.329 175.800 0.044 0.000 1.097 107 F CA 0.241 58.185 58.000 -0.095 0.000 1.264 107 F CB -0.080 38.719 39.000 -0.336 0.000 1.001 107 F HN 0.031 nan 8.300 nan 0.000 0.479 108 I N -0.564 120.172 120.570 0.277 0.000 2.394 108 I HA -0.262 3.907 4.170 -0.002 0.000 0.251 108 I C 2.273 178.497 176.117 0.178 0.000 1.136 108 I CA 0.984 62.408 61.300 0.206 0.000 1.425 108 I CB -0.117 38.009 38.000 0.210 0.000 1.079 108 I HN 0.018 nan 8.210 nan 0.000 0.425 109 S N 0.646 116.458 115.700 0.187 0.000 2.368 109 S HA -0.225 4.244 4.470 -0.002 0.000 0.225 109 S C 1.690 176.398 174.600 0.180 0.000 1.030 109 S CA 1.563 59.866 58.200 0.170 0.000 0.999 109 S CB -0.283 63.017 63.200 0.167 0.000 0.844 109 S HN 0.527 nan 8.310 nan 0.000 0.459 110 E N 1.336 121.654 120.200 0.196 0.000 2.077 110 E HA -0.101 4.248 4.350 -0.002 0.000 0.193 110 E C 2.315 179.031 176.600 0.193 0.000 0.989 110 E CA 1.068 57.590 56.400 0.202 0.000 0.800 110 E CB -0.254 29.587 29.700 0.236 0.000 0.746 110 E HN 0.521 nan 8.360 nan 0.000 0.452 111 A N 0.953 123.873 122.820 0.167 0.000 1.898 111 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 111 A C 2.170 179.840 177.584 0.144 0.000 1.181 111 A CA 0.947 53.056 52.037 0.120 0.000 0.620 111 A CB -0.514 18.520 19.000 0.057 0.000 0.819 111 A HN 0.128 nan 8.150 nan 0.000 0.442 112 I N -0.307 120.347 120.570 0.140 0.000 2.127 112 I HA -0.284 3.885 4.170 -0.002 0.000 0.241 112 I C 2.326 178.520 176.117 0.129 0.000 1.075 112 I CA 1.503 62.884 61.300 0.135 0.000 1.334 112 I CB -0.308 37.788 38.000 0.161 0.000 1.040 112 I HN 0.300 nan 8.210 nan 0.000 0.405 113 I N -0.122 120.566 120.570 0.197 0.000 2.226 113 I HA -0.352 3.817 4.170 -0.002 0.000 0.245 113 I C 2.654 178.917 176.117 0.243 0.000 1.100 113 I CA 1.648 63.115 61.300 0.278 0.000 1.374 113 I CB -0.536 37.661 38.000 0.328 0.000 1.057 113 I HN 0.323 nan 8.210 nan 0.000 0.413 114 H N 0.503 119.649 119.070 0.126 0.000 2.319 114 H HA -0.156 4.399 4.556 -0.002 0.000 0.299 114 H C 2.137 177.517 175.328 0.086 0.000 1.092 114 H CA 2.193 58.306 56.048 0.108 0.000 1.302 114 H CB -0.076 29.723 29.762 0.062 0.000 1.373 114 H HN 0.047 nan 8.280 nan 0.000 0.497 115 V N 0.697 120.684 119.914 0.122 0.000 2.427 115 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 115 V C 2.632 178.664 176.094 -0.104 0.000 1.051 115 V CA 1.646 63.946 62.300 -0.000 0.000 1.048 115 V CB -0.508 31.341 31.823 0.043 0.000 0.666 115 V HN 0.433 nan 8.190 nan 0.000 0.456 116 L N -0.437 120.680 121.223 -0.177 0.000 2.083 116 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 116 L C 2.626 179.282 176.870 -0.356 0.000 1.083 116 L CA 1.903 56.497 54.840 -0.410 0.000 0.752 116 L CB -0.969 40.443 42.059 -1.078 0.000 0.899 116 L HN 0.493 nan 8.230 nan 0.000 0.433 117 H N 0.099 119.039 119.070 -0.216 0.000 2.353 117 H HA -0.131 4.425 4.556 -0.001 0.000 0.300 117 H C 2.212 177.516 175.328 -0.041 0.000 1.090 117 H CA 1.878 58.000 56.048 0.124 0.000 1.327 117 H CB 0.399 30.275 29.762 0.189 0.000 1.383 117 H HN 0.246 nan 8.280 nan 0.000 0.508 118 S N 0.285 115.875 115.700 -0.183 0.000 2.357 118 S HA -0.031 4.438 4.470 -0.002 0.000 0.221 118 S C 2.251 176.688 174.600 -0.272 0.000 1.031 118 S CA 0.834 58.884 58.200 -0.250 0.000 0.982 118 S CB 0.004 63.053 63.200 -0.251 0.000 0.853 118 S HN 0.438 nan 8.310 nan 0.000 0.458 119 R N -0.067 120.239 120.500 -0.323 0.000 2.161 119 R HA 0.106 4.445 4.340 -0.002 0.000 0.213 119 R C 0.256 176.145 176.300 -0.686 0.000 1.055 119 R CA 0.777 56.560 56.100 -0.528 0.000 0.996 119 R CB 0.125 29.998 30.300 -0.713 0.000 0.901 119 R HN 0.369 nan 8.270 nan 0.000 0.456 120 H N -0.288 118.729 119.070 -0.089 0.000 2.551 120 H HA 0.183 4.738 4.556 -0.002 0.000 0.238 120 H C -1.925 173.417 175.328 0.022 0.000 1.345 120 H CA -1.884 54.147 56.048 -0.029 0.000 1.105 120 H CB 1.059 30.803 29.762 -0.030 0.000 1.805 120 H HN 0.118 nan 8.280 nan 0.000 0.553 121 P HA -0.082 nan 4.420 nan 0.000 0.222 121 P C 1.716 179.062 177.300 0.077 0.000 1.147 121 P CA 0.885 63.998 63.100 0.023 0.000 0.790 121 P CB 0.066 31.722 31.700 -0.074 0.000 0.780 122 G N -0.117 108.738 108.800 0.091 0.000 2.471 122 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.219 122 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.219 122 G C 1.092 176.060 174.900 0.112 0.000 1.125 122 G CA 0.494 45.647 45.100 0.088 0.000 0.775 122 G HN 0.336 nan 8.290 nan 0.000 0.548 123 N N -1.654 117.150 118.700 0.173 0.000 2.240 123 N HA 0.255 4.994 4.740 -0.002 0.000 0.240 123 N C -0.695 175.001 175.510 0.311 0.000 1.277 123 N CA -0.329 52.832 53.050 0.186 0.000 0.873 123 N CB 0.709 39.286 38.487 0.149 0.000 1.222 123 N HN 0.138 nan 8.380 nan 0.000 0.507 124 F N 0.684 120.679 119.950 0.074 0.000 2.556 124 F HA 0.474 5.000 4.527 -0.002 0.000 0.384 124 F C 0.831 176.675 175.800 0.073 0.000 1.493 124 F CA -0.840 57.212 58.000 0.086 0.000 1.119 124 F CB 0.020 39.093 39.000 0.121 0.000 1.280 124 F HN -0.091 nan 8.300 nan 0.000 0.525 125 G N 0.366 109.181 108.800 0.026 0.000 2.570 125 G HA2 0.345 4.304 3.960 -0.002 0.000 0.276 125 G HA3 0.345 4.304 3.960 -0.002 0.000 0.276 125 G C 1.131 175.956 174.900 -0.126 0.000 1.346 125 G CA 0.057 45.144 45.100 -0.022 0.000 1.034 125 G HN 0.451 nan 8.290 nan 0.000 0.512 126 A N -0.709 122.063 122.820 -0.080 0.000 1.902 126 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 126 A C 2.027 179.524 177.584 -0.146 0.000 1.181 126 A CA 2.272 54.246 52.037 -0.105 0.000 0.623 126 A CB -0.494 18.473 19.000 -0.055 0.000 0.818 126 A HN 0.525 nan 8.150 nan 0.000 0.443 127 D N -0.009 120.322 120.400 -0.116 0.000 2.117 127 D HA -0.025 4.614 4.640 -0.002 0.000 0.198 127 D C 2.233 178.440 176.300 -0.155 0.000 0.982 127 D CA 1.520 55.452 54.000 -0.113 0.000 0.828 127 D CB -0.459 40.294 40.800 -0.079 0.000 0.967 127 D HN 0.420 nan 8.370 nan 0.000 0.464 128 A N 0.712 123.422 122.820 -0.184 0.000 1.930 128 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 128 A C 2.130 179.446 177.584 -0.447 0.000 1.175 128 A CA 1.712 53.627 52.037 -0.204 0.000 0.627 128 A CB -0.650 18.295 19.000 -0.092 0.000 0.815 128 A HN 0.259 nan 8.150 nan 0.000 0.443 129 Q N -0.563 118.777 119.800 -0.768 0.000 2.119 129 Q HA -0.069 4.270 4.340 -0.002 0.000 0.201 129 Q C 1.989 177.791 176.000 -0.330 0.000 0.972 129 Q CA 1.459 56.697 55.803 -0.941 0.000 0.847 129 Q CB -0.501 27.742 28.738 -0.824 0.000 0.903 129 Q HN 0.550 nan 8.270 nan 0.000 0.433 130 G N 0.312 108.975 108.800 -0.228 0.000 2.422 130 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.218 130 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.218 130 G C 1.438 176.265 174.900 -0.122 0.000 1.146 130 G CA 0.792 45.813 45.100 -0.133 0.000 0.769 130 G HN 0.487 nan 8.290 nan 0.000 0.547 131 A N 0.323 123.060 122.820 -0.138 0.000 1.902 131 A HA 0.023 4.342 4.320 -0.002 0.000 0.217 131 A C 2.308 179.826 177.584 -0.110 0.000 1.181 131 A CA 2.213 54.162 52.037 -0.146 0.000 0.623 131 A CB -0.369 18.555 19.000 -0.127 0.000 0.818 131 A HN 0.389 nan 8.150 nan 0.000 0.443 132 M N 0.632 120.226 119.600 -0.010 0.000 2.117 132 M HA -0.141 4.338 4.480 -0.002 0.000 0.262 132 M C 1.701 178.043 176.300 0.069 0.000 1.065 132 M CA 2.267 57.633 55.300 0.110 0.000 1.114 132 M CB -0.857 31.968 32.600 0.375 0.000 1.361 132 M HN 0.506 nan 8.290 nan 0.000 0.408 133 N N -0.006 118.721 118.700 0.045 0.000 2.104 133 N HA -0.222 4.517 4.740 -0.002 0.000 0.190 133 N C 1.722 177.232 175.510 -0.001 0.000 1.024 133 N CA 1.895 54.969 53.050 0.041 0.000 0.853 133 N CB -0.220 38.279 38.487 0.021 0.000 1.008 133 N HN 0.489 nan 8.380 nan 0.000 0.424 134 K N -0.478 119.885 120.400 -0.062 0.000 2.057 134 K HA -0.038 4.281 4.320 -0.002 0.000 0.207 134 K C 1.879 178.418 176.600 -0.101 0.000 1.049 134 K CA 1.219 57.447 56.287 -0.098 0.000 0.931 134 K CB -0.271 32.127 32.500 -0.169 0.000 0.714 134 K HN 0.282 nan 8.250 nan 0.000 0.440 135 A N 0.939 123.672 122.820 -0.145 0.000 1.902 135 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 135 A C 2.043 179.683 177.584 0.092 0.000 1.181 135 A CA 1.261 53.247 52.037 -0.084 0.000 0.623 135 A CB -0.540 18.410 19.000 -0.085 0.000 0.818 135 A HN 0.288 nan 8.150 nan 0.000 0.443 136 L N -0.957 120.316 121.223 0.083 0.000 2.156 136 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 136 L C 2.522 179.502 176.870 0.183 0.000 1.095 136 L CA 1.223 56.157 54.840 0.157 0.000 0.770 136 L CB -0.542 41.595 42.059 0.130 0.000 0.914 136 L HN 0.462 nan 8.230 nan 0.000 0.439 137 E N 0.119 120.376 120.200 0.095 0.000 2.110 137 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 137 E C 2.094 178.728 176.600 0.056 0.000 0.988 137 E CA 1.082 57.515 56.400 0.056 0.000 0.804 137 E CB -0.089 29.622 29.700 0.019 0.000 0.745 137 E HN 0.251 nan 8.360 nan 0.000 0.458 138 L N 0.561 121.839 121.223 0.091 0.000 2.027 138 L HA -0.133 4.206 4.340 -0.002 0.000 0.206 138 L C 2.095 179.062 176.870 0.161 0.000 1.074 138 L CA 1.514 56.431 54.840 0.129 0.000 0.745 138 L CB -0.593 41.578 42.059 0.187 0.000 0.898 138 L HN 0.111 nan 8.230 nan 0.000 0.433 139 F N 0.414 120.386 119.950 0.038 0.000 2.091 139 F HA -0.273 4.253 4.527 -0.001 0.000 0.299 139 F C 2.502 178.230 175.800 -0.120 0.000 1.103 139 F CA 1.886 59.829 58.000 -0.096 0.000 1.228 139 F CB -0.202 38.742 39.000 -0.094 0.000 0.984 139 F HN 0.003 nan 8.300 nan 0.000 0.477 140 R N 0.366 120.711 120.500 -0.260 0.000 2.092 140 R HA -0.148 4.191 4.340 -0.002 0.000 0.231 140 R C 2.364 178.476 176.300 -0.314 0.000 1.119 140 R CA 1.461 57.319 56.100 -0.403 0.000 0.970 140 R CB -0.473 29.738 30.300 -0.148 0.000 0.864 140 R HN 0.343 nan 8.270 nan 0.000 0.440 141 K N 1.034 121.334 120.400 -0.166 0.000 2.032 141 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 141 K C 1.166 177.678 176.600 -0.146 0.000 1.048 141 K CA 2.033 58.246 56.287 -0.122 0.000 0.927 141 K CB 0.029 32.500 32.500 -0.049 0.000 0.712 141 K HN -0.006 nan 8.250 nan 0.000 0.441 142 D N 0.675 120.994 120.400 -0.135 0.000 2.149 142 D HA -0.102 4.537 4.640 -0.002 0.000 0.201 142 D C 1.859 178.025 176.300 -0.224 0.000 0.972 142 D CA 0.706 54.646 54.000 -0.100 0.000 0.835 142 D CB -0.026 40.808 40.800 0.057 0.000 0.966 142 D HN 0.271 nan 8.370 nan 0.000 0.476 143 I N 0.571 120.876 120.570 -0.442 0.000 2.315 143 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 143 I C 2.054 177.837 176.117 -0.556 0.000 1.117 143 I CA 0.700 61.667 61.300 -0.555 0.000 1.404 143 I CB 0.114 37.595 38.000 -0.864 0.000 1.071 143 I HN -0.094 nan 8.210 nan 0.000 0.419 144 A N 0.486 123.026 122.820 -0.466 0.000 1.933 144 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 144 A C 2.443 179.958 177.584 -0.116 0.000 1.175 144 A CA 1.615 53.465 52.037 -0.312 0.000 0.628 144 A CB -0.773 18.096 19.000 -0.218 0.000 0.814 144 A HN 0.503 nan 8.150 nan 0.000 0.444 145 A N -0.293 122.463 122.820 -0.105 0.000 1.930 145 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 145 A C 2.065 179.653 177.584 0.006 0.000 1.175 145 A CA 2.226 54.241 52.037 -0.036 0.000 0.627 145 A CB -0.347 18.632 19.000 -0.034 0.000 0.815 145 A HN 0.421 nan 8.150 nan 0.000 0.443 146 K N -0.758 119.640 120.400 -0.004 0.000 2.057 146 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 146 K C 1.672 178.378 176.600 0.178 0.000 1.050 146 K CA 1.462 57.786 56.287 0.061 0.000 0.935 146 K CB -0.683 31.839 32.500 0.037 0.000 0.715 146 K HN 0.656 nan 8.250 nan 0.000 0.439 147 Y N 0.722 121.031 120.300 0.014 0.000 2.114 147 Y HA -0.355 4.193 4.550 -0.003 0.000 0.282 147 Y C 2.413 178.343 175.900 0.050 0.000 1.165 147 Y CA 1.541 59.687 58.100 0.076 0.000 1.148 147 Y CB -0.102 38.405 38.460 0.078 0.000 0.972 147 Y HN 0.155 nan 8.280 nan 0.000 0.504 148 K N 0.833 121.335 120.400 0.170 0.000 2.026 148 K HA -0.236 4.083 4.320 -0.002 0.000 0.208 148 K C 1.655 178.292 176.600 0.062 0.000 1.048 148 K CA 1.962 58.294 56.287 0.074 0.000 0.929 148 K CB -0.174 32.345 32.500 0.032 0.000 0.713 148 K HN 0.378 nan 8.250 nan 0.000 0.439 149 E N 0.478 120.716 120.200 0.063 0.000 2.118 149 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 149 E C 1.892 178.522 176.600 0.050 0.000 0.992 149 E CA 1.193 57.621 56.400 0.047 0.000 0.804 149 E CB -0.046 29.681 29.700 0.044 0.000 0.741 149 E HN 0.343 nan 8.360 nan 0.000 0.458 150 L N -0.769 120.497 121.223 0.072 0.000 2.554 150 L HA 0.087 4.426 4.340 -0.002 0.000 0.226 150 L C 1.389 178.285 176.870 0.043 0.000 1.137 150 L CA 0.477 55.350 54.840 0.054 0.000 0.863 150 L CB 0.160 42.260 42.059 0.067 0.000 0.985 150 L HN 0.342 nan 8.230 nan 0.000 0.451 151 G N -0.882 107.952 108.800 0.057 0.000 2.163 151 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.213 151 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.213 151 G C -0.082 174.867 174.900 0.083 0.000 0.991 151 G CA -0.317 44.811 45.100 0.047 0.000 0.653 151 G HN 0.326 nan 8.290 nan 0.000 0.518 152 Y N 1.309 121.561 120.300 -0.079 0.000 2.335 152 Y HA 0.544 5.095 4.550 0.002 0.000 0.338 152 Y C 1.510 177.367 175.900 -0.072 0.000 0.977 152 Y CA -0.664 57.354 58.100 -0.137 0.000 1.114 152 Y CB 1.147 39.419 38.460 -0.314 0.000 1.182 152 Y HN 0.153 nan 8.280 nan 0.000 0.463 153 Q N 4.495 124.023 119.800 -0.454 0.000 2.224 153 Q HA 0.174 4.513 4.340 -0.002 0.000 0.203 153 Q C 1.051 176.721 176.000 -0.551 0.000 0.970 153 Q CA 0.743 56.310 55.803 -0.393 0.000 0.865 153 Q CB -0.005 28.570 28.738 -0.271 0.000 0.922 153 Q HN 1.019 nan 8.270 nan 0.000 0.445 154 G N 0.000 108.042 108.800 -1.264 0.000 5.446 154 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 154 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 154 G CA 0.000 44.665 45.100 -0.725 0.000 0.502 154 G HN 0.000 nan 8.290 nan 0.000 0.925