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 2mgl_1_A DATA FIRST_RESID 0 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.004 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 1 V N 2.130 122.035 119.914 -0.015 0.000 2.612 1 V HA 0.472 4.591 4.120 -0.001 0.000 0.301 1 V C -0.894 175.178 176.094 -0.036 0.000 1.059 1 V CA -0.532 61.770 62.300 0.002 0.000 0.886 1 V CB 2.054 33.883 31.823 0.011 0.000 1.007 1 V HN 0.691 nan 8.190 nan 0.000 0.426 2 L N 3.822 125.004 121.223 -0.068 0.000 2.418 2 L HA 0.566 4.906 4.340 -0.001 0.000 0.265 2 L C 1.000 177.806 176.870 -0.106 0.000 1.143 2 L CA 0.788 55.464 54.840 -0.272 0.000 0.809 2 L CB 1.719 43.225 42.059 -0.922 0.000 1.124 2 L HN 0.894 nan 8.230 nan 0.000 0.456 3 S N 0.375 116.008 115.700 -0.111 0.000 2.686 3 S HA 0.213 4.683 4.470 -0.001 0.000 0.270 3 S C 0.911 175.577 174.600 0.111 0.000 1.194 3 S CA -0.185 58.026 58.200 0.018 0.000 0.990 3 S CB 0.847 64.043 63.200 -0.008 0.000 1.029 3 S HN 0.608 nan 8.310 nan 0.000 0.560 4 E N 0.823 121.120 120.200 0.163 0.000 2.072 4 E HA 0.040 4.389 4.350 -0.001 0.000 0.191 4 E C 2.042 178.738 176.600 0.159 0.000 0.985 4 E CA 1.754 58.290 56.400 0.227 0.000 0.801 4 E CB -1.216 28.570 29.700 0.144 0.000 0.750 4 E HN 0.814 nan 8.360 nan 0.000 0.452 5 G N 0.375 109.219 108.800 0.073 0.000 2.440 5 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.218 5 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.218 5 G C 1.433 176.347 174.900 0.024 0.000 1.154 5 G CA 0.948 46.074 45.100 0.043 0.000 0.767 5 G HN 0.372 nan 8.290 nan 0.000 0.552 6 E N -0.388 119.785 120.200 -0.045 0.000 2.077 6 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 6 E C 2.193 178.724 176.600 -0.114 0.000 0.989 6 E CA 0.945 57.264 56.400 -0.136 0.000 0.800 6 E CB -0.238 29.297 29.700 -0.275 0.000 0.746 6 E HN 0.722 nan 8.360 nan 0.000 0.452 7 W N 1.230 122.544 121.300 0.024 0.000 2.338 7 W HA -0.205 4.455 4.660 -0.000 0.000 0.304 7 W C 2.616 179.164 176.519 0.048 0.000 1.212 7 W CA 0.348 57.710 57.345 0.029 0.000 1.264 7 W CB 0.013 29.487 29.460 0.022 0.000 1.142 7 W HN 0.077 nan 8.180 nan 0.000 0.512 8 Q N 0.286 120.242 119.800 0.260 0.000 2.061 8 Q HA -0.187 4.153 4.340 -0.001 0.000 0.204 8 Q C 2.228 178.340 176.000 0.187 0.000 0.984 8 Q CA 1.500 57.417 55.803 0.191 0.000 0.846 8 Q CB -1.139 27.671 28.738 0.120 0.000 0.902 8 Q HN 0.453 nan 8.270 nan 0.000 0.421 9 L N -0.192 121.111 121.223 0.134 0.000 2.079 9 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 9 L C 2.446 179.444 176.870 0.213 0.000 1.081 9 L CA 0.797 55.726 54.840 0.147 0.000 0.752 9 L CB -0.553 41.546 42.059 0.066 0.000 0.896 9 L HN 0.037 nan 8.230 nan 0.000 0.433 10 V N -0.015 120.015 119.914 0.194 0.000 2.358 10 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 10 V C 2.217 178.481 176.094 0.283 0.000 1.047 10 V CA 1.533 63.972 62.300 0.233 0.000 1.035 10 V CB -0.275 31.672 31.823 0.207 0.000 0.658 10 V HN 0.367 nan 8.190 nan 0.000 0.452 11 L N -0.805 120.588 121.223 0.282 0.000 2.395 11 L HA -0.052 4.288 4.340 -0.001 0.000 0.218 11 L C 2.397 179.404 176.870 0.229 0.000 1.130 11 L CA 0.906 55.900 54.840 0.257 0.000 0.826 11 L CB -0.604 41.578 42.059 0.205 0.000 0.941 11 L HN 0.444 nan 8.230 nan 0.000 0.451 12 H N -0.477 118.675 119.070 0.136 0.000 2.372 12 H HA -0.094 4.461 4.556 -0.001 0.000 0.301 12 H C 2.043 177.399 175.328 0.046 0.000 1.065 12 H CA 1.554 57.651 56.048 0.081 0.000 1.364 12 H CB 0.191 29.996 29.762 0.072 0.000 1.406 12 H HN 0.020 nan 8.280 nan 0.000 0.521 13 V N 0.296 120.208 119.914 -0.003 0.000 2.871 13 V HA -0.106 4.014 4.120 -0.001 0.000 0.256 13 V C 1.954 177.904 176.094 -0.239 0.000 1.082 13 V CA 1.202 63.404 62.300 -0.164 0.000 1.105 13 V CB -0.526 31.351 31.823 0.089 0.000 0.713 13 V HN 0.674 nan 8.190 nan 0.000 0.473 14 W N 0.407 121.600 121.300 -0.180 0.000 2.402 14 W HA -0.116 4.544 4.660 -0.000 0.000 0.286 14 W C 2.209 178.594 176.519 -0.224 0.000 1.221 14 W CA 1.337 58.570 57.345 -0.187 0.000 1.257 14 W CB -0.137 29.273 29.460 -0.083 0.000 1.120 14 W HN 0.407 nan 8.180 nan 0.000 0.551 15 A N 0.649 123.381 122.820 -0.146 0.000 2.015 15 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 15 A C 1.927 179.315 177.584 -0.326 0.000 1.163 15 A CA 1.332 53.254 52.037 -0.192 0.000 0.646 15 A CB -0.446 18.482 19.000 -0.120 0.000 0.806 15 A HN 0.049 nan 8.150 nan 0.000 0.448 16 K N -0.268 119.856 120.400 -0.461 0.000 2.076 16 K HA 0.022 4.342 4.320 -0.001 0.000 0.204 16 K C 1.961 178.237 176.600 -0.540 0.000 1.051 16 K CA 1.134 57.135 56.287 -0.477 0.000 0.949 16 K CB -1.107 30.966 32.500 -0.711 0.000 0.726 16 K HN 0.323 nan 8.250 nan 0.000 0.443 17 V N 2.283 121.670 119.914 -0.878 0.000 2.287 17 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 17 V C 2.000 177.568 176.094 -0.877 0.000 1.053 17 V CA 1.787 63.328 62.300 -1.265 0.000 1.027 17 V CB -0.500 30.335 31.823 -1.646 0.000 0.646 17 V HN 0.395 nan 8.190 nan 0.000 0.447 18 E N 0.068 119.835 120.200 -0.723 0.000 2.401 18 E HA -0.150 4.199 4.350 -0.001 0.000 0.199 18 E C 2.126 178.591 176.600 -0.224 0.000 1.023 18 E CA 0.897 57.052 56.400 -0.408 0.000 0.859 18 E CB -0.232 29.298 29.700 -0.283 0.000 0.780 18 E HN 0.644 nan 8.360 nan 0.000 0.523 19 A N 1.282 123.986 122.820 -0.194 0.000 2.066 19 A HA -0.113 4.207 4.320 -0.001 0.000 0.218 19 A C 0.954 178.515 177.584 -0.039 0.000 1.157 19 A CA 0.895 52.880 52.037 -0.087 0.000 0.670 19 A CB 0.324 19.296 19.000 -0.048 0.000 0.804 19 A HN 0.081 nan 8.150 nan 0.000 0.453 20 D N -1.292 119.097 120.400 -0.017 0.000 2.586 20 D HA 0.306 4.945 4.640 -0.001 0.000 0.254 20 D C 0.619 176.983 176.300 0.107 0.000 1.248 20 D CA -0.252 53.785 54.000 0.062 0.000 0.843 20 D CB 0.439 41.303 40.800 0.106 0.000 1.332 20 D HN -0.127 nan 8.370 nan 0.000 0.523 21 V N 1.601 121.505 119.914 -0.017 0.000 2.358 21 V HA -0.119 4.001 4.120 -0.001 0.000 0.246 21 V C 2.499 178.600 176.094 0.013 0.000 1.047 21 V CA 2.135 64.408 62.300 -0.045 0.000 1.035 21 V CB -0.531 31.257 31.823 -0.058 0.000 0.658 21 V HN 0.560 nan 8.190 nan 0.000 0.452 22 A N 0.340 123.166 122.820 0.010 0.000 2.014 22 A HA 0.040 4.360 4.320 -0.001 0.000 0.218 22 A C 2.349 179.926 177.584 -0.011 0.000 1.163 22 A CA 1.576 53.614 52.037 0.000 0.000 0.652 22 A CB -0.874 18.123 19.000 -0.005 0.000 0.808 22 A HN 0.512 nan 8.150 nan 0.000 0.449 23 G N -1.147 107.645 108.800 -0.012 0.000 2.394 23 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.215 23 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.215 23 G C 1.359 176.193 174.900 -0.110 0.000 1.165 23 G CA 1.103 46.155 45.100 -0.079 0.000 0.784 23 G HN 0.654 nan 8.290 nan 0.000 0.535 24 H N 0.323 119.335 119.070 -0.096 0.000 2.321 24 H HA 0.031 4.587 4.556 -0.001 0.000 0.300 24 H C 2.847 178.123 175.328 -0.086 0.000 1.087 24 H CA 1.390 57.377 56.048 -0.101 0.000 1.319 24 H CB -0.425 29.253 29.762 -0.140 0.000 1.379 24 H HN 0.342 nan 8.280 nan 0.000 0.501 25 G N 0.141 108.973 108.800 0.054 0.000 2.476 25 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.218 25 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.218 25 G C 1.621 176.488 174.900 -0.055 0.000 1.164 25 G CA 1.120 46.216 45.100 -0.006 0.000 0.768 25 G HN 0.396 nan 8.290 nan 0.000 0.560 26 Q N -0.166 119.595 119.800 -0.065 0.000 2.030 26 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 26 Q C 2.334 178.270 176.000 -0.107 0.000 0.986 26 Q CA 1.905 57.652 55.803 -0.094 0.000 0.843 26 Q CB -0.117 28.569 28.738 -0.086 0.000 0.904 26 Q HN 0.387 nan 8.270 nan 0.000 0.420 27 D N 0.028 120.369 120.400 -0.098 0.000 2.106 27 D HA -0.193 4.447 4.640 -0.001 0.000 0.191 27 D C 1.790 178.043 176.300 -0.078 0.000 0.997 27 D CA 1.283 55.228 54.000 -0.090 0.000 0.834 27 D CB -0.268 40.466 40.800 -0.109 0.000 0.956 27 D HN 0.286 nan 8.370 nan 0.000 0.448 28 I N 0.283 120.819 120.570 -0.057 0.000 2.163 28 I HA -0.266 3.903 4.170 -0.001 0.000 0.243 28 I C 2.397 178.415 176.117 -0.164 0.000 1.085 28 I CA 0.869 62.139 61.300 -0.051 0.000 1.347 28 I CB -0.183 37.819 38.000 0.003 0.000 1.044 28 I HN 0.024 nan 8.210 nan 0.000 0.408 29 L N 0.034 121.104 121.223 -0.256 0.000 2.093 29 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 29 L C 2.477 178.894 176.870 -0.755 0.000 1.085 29 L CA 1.269 55.762 54.840 -0.580 0.000 0.755 29 L CB -0.332 41.418 42.059 -0.516 0.000 0.904 29 L HN 0.231 nan 8.230 nan 0.000 0.435 30 I N -0.231 120.130 120.570 -0.347 0.000 2.202 30 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 30 I C 2.786 178.810 176.117 -0.154 0.000 1.091 30 I CA 0.946 62.141 61.300 -0.175 0.000 1.368 30 I CB -0.207 37.742 38.000 -0.086 0.000 1.058 30 I HN 0.252 nan 8.210 nan 0.000 0.410 31 R N 1.659 122.070 120.500 -0.148 0.000 2.105 31 R HA -0.211 4.128 4.340 -0.001 0.000 0.239 31 R C 2.079 178.304 176.300 -0.125 0.000 1.135 31 R CA 1.737 57.762 56.100 -0.126 0.000 0.967 31 R CB -1.029 29.223 30.300 -0.080 0.000 0.861 31 R HN 0.321 nan 8.270 nan 0.000 0.442 32 L N -0.277 120.841 121.223 -0.175 0.000 1.994 32 L HA -0.020 4.320 4.340 -0.001 0.000 0.208 32 L C 1.848 178.725 176.870 0.012 0.000 1.071 32 L CA 1.796 56.582 54.840 -0.091 0.000 0.745 32 L CB -0.720 41.218 42.059 -0.202 0.000 0.892 32 L HN 0.133 nan 8.230 nan 0.000 0.431 33 F N 0.569 120.513 119.950 -0.010 0.000 2.095 33 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 33 F C 2.450 178.207 175.800 -0.071 0.000 1.104 33 F CA 1.331 59.311 58.000 -0.033 0.000 1.232 33 F CB -1.308 37.656 39.000 -0.060 0.000 0.987 33 F HN 0.104 nan 8.300 nan 0.000 0.475 34 K N 0.032 120.488 120.400 0.094 0.000 2.009 34 K HA -0.137 4.182 4.320 -0.001 0.000 0.210 34 K C 2.244 178.776 176.600 -0.115 0.000 1.049 34 K CA 1.798 58.074 56.287 -0.018 0.000 0.929 34 K CB -0.689 31.776 32.500 -0.058 0.000 0.714 34 K HN 0.150 nan 8.250 nan 0.000 0.440 35 S N 0.045 115.632 115.700 -0.189 0.000 2.368 35 S HA -0.099 4.371 4.470 -0.001 0.000 0.225 35 S C 0.608 174.792 174.600 -0.692 0.000 1.030 35 S CA 0.974 58.910 58.200 -0.440 0.000 0.999 35 S CB -0.117 62.799 63.200 -0.474 0.000 0.844 35 S HN 0.327 nan 8.310 nan 0.000 0.459 36 H N -0.388 118.573 119.070 -0.182 0.000 2.569 36 H HA 0.252 4.808 4.556 -0.001 0.000 0.247 36 H C -2.404 172.884 175.328 -0.065 0.000 1.346 36 H CA -1.721 54.187 56.048 -0.234 0.000 1.502 36 H CB 1.070 30.535 29.762 -0.494 0.000 1.512 36 H HN 0.160 nan 8.280 nan 0.000 0.502 37 P HA -0.161 nan 4.420 nan 0.000 0.222 37 P C 1.712 179.043 177.300 0.052 0.000 1.147 37 P CA 0.929 64.055 63.100 0.044 0.000 0.790 37 P CB 0.434 32.136 31.700 0.002 0.000 0.780 38 E N 0.150 120.388 120.200 0.063 0.000 2.204 38 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 38 E C 1.374 178.015 176.600 0.068 0.000 0.990 38 E CA 1.994 58.449 56.400 0.092 0.000 0.821 38 E CB -1.655 28.141 29.700 0.161 0.000 0.750 38 E HN 0.304 nan 8.360 nan 0.000 0.477 39 T N -0.546 113.995 114.554 -0.022 0.000 2.962 39 T HA -0.071 4.279 4.350 -0.001 0.000 0.270 39 T C 1.888 176.769 174.700 0.302 0.000 1.088 39 T CA 0.796 62.895 62.100 -0.003 0.000 1.127 39 T CB -0.263 68.618 68.868 0.023 0.000 0.883 39 T HN 0.120 nan 8.240 nan 0.000 0.493 40 L N 1.278 122.578 121.223 0.129 0.000 2.291 40 L HA 0.201 4.541 4.340 -0.001 0.000 0.214 40 L C 2.245 179.169 176.870 0.090 0.000 1.120 40 L CA 1.413 56.169 54.840 -0.140 0.000 0.799 40 L CB -0.716 41.065 42.059 -0.463 0.000 0.925 40 L HN 0.270 nan 8.230 nan 0.000 0.446 41 E N -0.750 119.516 120.200 0.110 0.000 2.338 41 E HA -0.156 4.193 4.350 -0.001 0.000 0.197 41 E C 1.479 178.143 176.600 0.107 0.000 1.007 41 E CA 0.414 56.875 56.400 0.101 0.000 0.849 41 E CB 0.091 29.853 29.700 0.104 0.000 0.774 41 E HN 0.385 nan 8.360 nan 0.000 0.506 42 K N 0.114 120.602 120.400 0.146 0.000 2.486 42 K HA -0.003 4.317 4.320 -0.001 0.000 0.194 42 K C -0.198 176.216 176.600 -0.310 0.000 1.033 42 K CA 0.410 56.665 56.287 -0.054 0.000 1.004 42 K CB 0.126 32.587 32.500 -0.065 0.000 0.798 42 K HN 0.057 nan 8.250 nan 0.000 0.495 43 F N 1.547 121.455 119.950 -0.070 0.000 2.313 43 F HA 0.147 4.674 4.527 -0.001 0.000 0.369 43 F C 0.933 176.590 175.800 -0.239 0.000 1.109 43 F CA -0.771 57.096 58.000 -0.223 0.000 1.132 43 F CB 1.028 39.867 39.000 -0.268 0.000 1.291 43 F HN -0.141 nan 8.300 nan 0.000 0.496 44 D N 1.362 121.693 120.400 -0.116 0.000 2.350 44 D HA -0.086 4.553 4.640 -0.001 0.000 0.216 44 D C 2.124 178.366 176.300 -0.095 0.000 0.968 44 D CA 0.819 54.774 54.000 -0.076 0.000 0.894 44 D CB 0.110 40.864 40.800 -0.077 0.000 0.909 44 D HN 0.510 nan 8.370 nan 0.000 0.520 45 R N -0.653 119.694 120.500 -0.255 0.000 2.112 45 R HA 0.015 4.354 4.340 -0.001 0.000 0.216 45 R C 1.275 177.522 176.300 -0.088 0.000 1.080 45 R CA 0.613 56.531 56.100 -0.303 0.000 0.996 45 R CB 0.164 30.052 30.300 -0.687 0.000 0.902 45 R HN 0.124 nan 8.270 nan 0.000 0.449 46 F N 0.233 120.268 119.950 0.141 0.000 2.678 46 F HA 0.238 4.765 4.527 -0.001 0.000 0.291 46 F C 1.873 177.560 175.800 -0.189 0.000 1.123 46 F CA -0.369 57.596 58.000 -0.057 0.000 1.395 46 F CB -0.507 38.348 39.000 -0.242 0.000 1.121 46 F HN -0.188 nan 8.300 nan 0.000 0.592 47 K N 0.655 121.113 120.400 0.098 0.000 2.127 47 K HA -0.327 3.993 4.320 -0.001 0.000 0.222 47 K C 2.146 178.727 176.600 -0.032 0.000 1.034 47 K CA 2.533 58.846 56.287 0.042 0.000 0.955 47 K CB -0.524 32.040 32.500 0.106 0.000 0.786 47 K HN 0.455 nan 8.250 nan 0.000 0.465 48 H N 0.094 119.167 119.070 0.005 0.000 2.518 48 H HA -0.040 4.516 4.556 -0.001 0.000 0.289 48 H C 0.366 175.694 175.328 0.000 0.000 1.051 48 H CA 0.480 56.530 56.048 0.004 0.000 1.280 48 H CB -0.955 28.814 29.762 0.011 0.000 1.380 48 H HN 0.173 nan 8.280 nan 0.000 0.566 49 L N 2.182 123.007 121.223 -0.664 0.000 2.615 49 L HA -0.027 4.312 4.340 -0.001 0.000 0.271 49 L C 1.195 177.950 176.870 -0.191 0.000 1.183 49 L CA 0.322 54.928 54.840 -0.388 0.000 0.933 49 L CB 0.548 42.401 42.059 -0.343 0.000 1.199 49 L HN 0.209 nan 8.230 nan 0.000 0.487 50 K N 1.132 121.465 120.400 -0.112 0.000 2.284 50 K HA 0.069 4.389 4.320 -0.001 0.000 0.198 50 K C 0.704 177.273 176.600 -0.053 0.000 1.048 50 K CA 0.556 56.805 56.287 -0.064 0.000 0.987 50 K CB 0.342 32.823 32.500 -0.031 0.000 0.800 50 K HN 0.781 nan 8.250 nan 0.000 0.486 51 T N -2.684 111.838 114.554 -0.053 0.000 2.864 51 T HA 0.182 4.531 4.350 -0.001 0.000 0.289 51 T C 0.748 175.425 174.700 -0.039 0.000 1.082 51 T CA -0.925 61.152 62.100 -0.039 0.000 1.009 51 T CB 2.154 71.004 68.868 -0.029 0.000 1.234 51 T HN 0.054 nan 8.240 nan 0.000 0.526 52 E N 0.065 120.248 120.200 -0.029 0.000 2.150 52 E HA -0.034 4.316 4.350 -0.001 0.000 0.193 52 E C 2.147 178.727 176.600 -0.033 0.000 0.985 52 E CA 1.058 57.442 56.400 -0.027 0.000 0.814 52 E CB -0.474 29.210 29.700 -0.026 0.000 0.752 52 E HN 0.723 nan 8.360 nan 0.000 0.466 53 A N 1.090 123.892 122.820 -0.031 0.000 1.902 53 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 53 A C 1.959 179.523 177.584 -0.033 0.000 1.181 53 A CA 1.604 53.623 52.037 -0.030 0.000 0.623 53 A CB -0.492 18.494 19.000 -0.023 0.000 0.818 53 A HN 0.320 nan 8.150 nan 0.000 0.443 54 E N -0.771 119.407 120.200 -0.037 0.000 2.077 54 E HA -0.192 4.158 4.350 -0.001 0.000 0.193 54 E C 2.097 178.660 176.600 -0.062 0.000 0.989 54 E CA 1.518 57.892 56.400 -0.043 0.000 0.800 54 E CB -0.236 29.431 29.700 -0.055 0.000 0.746 54 E HN 0.653 nan 8.360 nan 0.000 0.452 55 M N 0.189 119.747 119.600 -0.070 0.000 2.108 55 M HA -0.210 4.270 4.480 -0.001 0.000 0.261 55 M C 2.154 178.405 176.300 -0.082 0.000 1.066 55 M CA 1.492 56.741 55.300 -0.085 0.000 1.107 55 M CB -0.100 32.477 32.600 -0.038 0.000 1.356 55 M HN -0.103 nan 8.290 nan 0.000 0.406 56 K N -0.017 120.348 120.400 -0.060 0.000 2.209 56 K HA -0.058 4.262 4.320 -0.001 0.000 0.204 56 K C 1.631 178.200 176.600 -0.051 0.000 1.048 56 K CA 1.305 57.557 56.287 -0.057 0.000 0.940 56 K CB -0.073 32.398 32.500 -0.047 0.000 0.729 56 K HN 0.312 nan 8.250 nan 0.000 0.451 57 A N 0.172 122.967 122.820 -0.043 0.000 2.275 57 A HA 0.068 4.388 4.320 -0.001 0.000 0.212 57 A C 0.695 178.266 177.584 -0.023 0.000 1.201 57 A CA -0.115 51.905 52.037 -0.027 0.000 0.843 57 A CB 0.227 19.218 19.000 -0.015 0.000 0.873 57 A HN 0.132 nan 8.150 nan 0.000 0.492 58 S N 0.109 115.781 115.700 -0.047 0.000 2.448 58 S HA 0.222 4.691 4.470 -0.001 0.000 0.279 58 S C 0.914 175.494 174.600 -0.034 0.000 1.195 58 S CA -0.285 57.894 58.200 -0.035 0.000 1.051 58 S CB 0.640 63.788 63.200 -0.087 0.000 0.948 58 S HN 0.362 nan 8.310 nan 0.000 0.493 59 E N 3.827 124.035 120.200 0.013 0.000 2.110 59 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 59 E C 1.176 177.805 176.600 0.049 0.000 0.988 59 E CA 1.510 57.925 56.400 0.025 0.000 0.804 59 E CB -0.095 29.631 29.700 0.043 0.000 0.745 59 E HN 0.754 nan 8.360 nan 0.000 0.458 60 D N -0.221 120.240 120.400 0.103 0.000 2.117 60 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 60 D C 2.031 178.398 176.300 0.112 0.000 0.987 60 D CA 0.654 54.785 54.000 0.219 0.000 0.829 60 D CB -0.298 40.782 40.800 0.466 0.000 0.961 60 D HN 0.187 nan 8.370 nan 0.000 0.460 61 L N 0.727 121.783 121.223 -0.279 0.000 2.042 61 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 61 L C 2.225 178.983 176.870 -0.187 0.000 1.076 61 L CA 1.613 56.070 54.840 -0.639 0.000 0.749 61 L CB -0.128 41.511 42.059 -0.699 0.000 0.893 61 L HN -0.052 nan 8.230 nan 0.000 0.432 62 K N -0.206 120.134 120.400 -0.100 0.000 2.097 62 K HA -0.184 4.136 4.320 -0.001 0.000 0.205 62 K C 2.015 178.626 176.600 0.018 0.000 1.050 62 K CA 1.332 57.594 56.287 -0.042 0.000 0.938 62 K CB 0.008 32.487 32.500 -0.033 0.000 0.718 62 K HN 0.311 nan 8.250 nan 0.000 0.442 63 K N -0.235 120.205 120.400 0.067 0.000 2.026 63 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 63 K C 2.226 178.919 176.600 0.154 0.000 1.048 63 K CA 1.778 58.129 56.287 0.107 0.000 0.929 63 K CB -0.743 31.842 32.500 0.141 0.000 0.713 63 K HN 0.347 nan 8.250 nan 0.000 0.439 64 H N 1.065 120.217 119.070 0.137 0.000 2.353 64 H HA -0.098 4.458 4.556 -0.001 0.000 0.298 64 H C 2.117 177.521 175.328 0.127 0.000 1.103 64 H CA 2.031 58.196 56.048 0.194 0.000 1.293 64 H CB -0.662 29.302 29.762 0.337 0.000 1.372 64 H HN 0.331 nan 8.280 nan 0.000 0.501 65 G N -0.341 108.438 108.800 -0.034 0.000 2.440 65 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 65 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 65 G C 1.896 176.757 174.900 -0.065 0.000 1.154 65 G CA 1.231 46.276 45.100 -0.093 0.000 0.767 65 G HN 0.406 nan 8.290 nan 0.000 0.552 66 V N 0.759 120.663 119.914 -0.018 0.000 2.358 66 V HA -0.164 3.955 4.120 -0.001 0.000 0.246 66 V C 3.138 179.236 176.094 0.007 0.000 1.047 66 V CA 2.284 64.586 62.300 0.004 0.000 1.035 66 V CB -0.804 31.031 31.823 0.021 0.000 0.658 66 V HN 0.384 nan 8.190 nan 0.000 0.452 67 T N 0.039 114.592 114.554 -0.001 0.000 2.684 67 T HA -0.185 4.164 4.350 -0.001 0.000 0.267 67 T C 1.962 176.651 174.700 -0.017 0.000 1.036 67 T CA 1.801 63.910 62.100 0.015 0.000 1.148 67 T CB -0.258 68.644 68.868 0.056 0.000 0.863 67 T HN 0.269 nan 8.240 nan 0.000 0.436 68 V N 1.541 121.382 119.914 -0.121 0.000 2.287 68 V HA -0.131 3.989 4.120 -0.001 0.000 0.248 68 V C 2.520 178.614 176.094 -0.001 0.000 1.053 68 V CA 1.564 63.817 62.300 -0.079 0.000 1.027 68 V CB -0.653 31.081 31.823 -0.149 0.000 0.646 68 V HN 0.444 nan 8.190 nan 0.000 0.447 69 L N -0.542 120.701 121.223 0.033 0.000 2.093 69 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 69 L C 2.631 179.605 176.870 0.174 0.000 1.085 69 L CA 1.853 56.782 54.840 0.149 0.000 0.755 69 L CB -1.111 41.035 42.059 0.146 0.000 0.904 69 L HN 0.380 nan 8.230 nan 0.000 0.435 70 T N 0.275 114.889 114.554 0.100 0.000 2.684 70 T HA -0.210 4.140 4.350 -0.001 0.000 0.267 70 T C 2.032 176.768 174.700 0.060 0.000 1.036 70 T CA 1.515 63.672 62.100 0.095 0.000 1.148 70 T CB -0.255 68.650 68.868 0.062 0.000 0.863 70 T HN 0.454 nan 8.240 nan 0.000 0.436 71 A N 1.189 124.027 122.820 0.030 0.000 1.902 71 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 71 A C 2.253 179.789 177.584 -0.080 0.000 1.181 71 A CA 1.341 53.375 52.037 -0.005 0.000 0.623 71 A CB -0.790 18.217 19.000 0.011 0.000 0.818 71 A HN 0.413 nan 8.150 nan 0.000 0.443 72 L N 0.103 121.252 121.223 -0.123 0.000 2.093 72 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 72 L C 2.291 178.923 176.870 -0.397 0.000 1.085 72 L CA 2.231 56.883 54.840 -0.313 0.000 0.755 72 L CB -0.969 40.895 42.059 -0.324 0.000 0.904 72 L HN 0.275 nan 8.230 nan 0.000 0.435 73 G N -1.158 107.518 108.800 -0.207 0.000 2.422 73 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.218 73 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.218 73 G C 1.559 176.347 174.900 -0.186 0.000 1.140 73 G CA 0.583 45.515 45.100 -0.280 0.000 0.775 73 G HN 0.603 nan 8.290 nan 0.000 0.545 74 A N 0.324 123.091 122.820 -0.087 0.000 2.015 74 A HA 0.194 4.514 4.320 -0.001 0.000 0.219 74 A C 2.293 179.823 177.584 -0.090 0.000 1.163 74 A CA 0.767 52.767 52.037 -0.061 0.000 0.646 74 A CB -0.219 18.769 19.000 -0.019 0.000 0.806 74 A HN 0.384 nan 8.150 nan 0.000 0.448 75 I N -0.653 119.834 120.570 -0.138 0.000 2.406 75 I HA -0.158 4.011 4.170 -0.001 0.000 0.249 75 I C 2.183 178.238 176.117 -0.103 0.000 1.122 75 I CA 0.730 61.971 61.300 -0.099 0.000 1.431 75 I CB -0.113 37.779 38.000 -0.179 0.000 1.087 75 I HN 0.278 nan 8.210 nan 0.000 0.424 76 L N 0.299 121.385 121.223 -0.229 0.000 2.109 76 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 76 L C 2.313 179.030 176.870 -0.255 0.000 1.086 76 L CA 1.307 56.029 54.840 -0.197 0.000 0.760 76 L CB -0.506 41.331 42.059 -0.369 0.000 0.910 76 L HN 0.117 nan 8.230 nan 0.000 0.437 77 K N -0.182 120.085 120.400 -0.221 0.000 2.280 77 K HA -0.129 4.191 4.320 -0.001 0.000 0.202 77 K C 1.888 178.351 176.600 -0.229 0.000 1.047 77 K CA 0.660 56.837 56.287 -0.183 0.000 0.942 77 K CB 0.070 32.511 32.500 -0.099 0.000 0.739 77 K HN 0.027 nan 8.250 nan 0.000 0.457 78 K N 0.985 121.260 120.400 -0.209 0.000 2.362 78 K HA -0.038 4.282 4.320 -0.001 0.000 0.200 78 K C 0.090 176.486 176.600 -0.340 0.000 1.046 78 K CA 0.666 56.846 56.287 -0.178 0.000 0.952 78 K CB -0.062 32.405 32.500 -0.056 0.000 0.753 78 K HN 0.089 nan 8.250 nan 0.000 0.466 79 K N -0.573 119.361 120.400 -0.776 0.000 3.150 79 K HA -0.239 4.081 4.320 -0.001 0.000 0.267 79 K C 0.639 176.708 176.600 -0.883 0.000 1.028 79 K CA 0.269 55.552 56.287 -1.673 0.000 0.753 79 K CB -1.882 29.794 32.500 -1.373 0.000 1.288 79 K HN 0.458 nan 8.250 nan 0.000 0.473 80 G N -0.551 107.961 108.800 -0.480 0.000 2.254 80 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.225 80 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.225 80 G C -0.145 174.280 174.900 -0.791 0.000 1.003 80 G CA 0.264 45.113 45.100 -0.418 0.000 0.622 80 G HN 0.553 nan 8.290 nan 0.000 0.507 81 H N 1.225 120.063 119.070 -0.388 0.000 2.588 81 H HA 0.473 5.029 4.556 0.000 0.000 0.223 81 H C 1.316 176.523 175.328 -0.203 0.000 1.804 81 H CA 0.356 56.240 56.048 -0.273 0.000 1.269 81 H CB -0.406 29.250 29.762 -0.176 0.000 1.670 81 H HN 0.756 nan 8.280 nan 0.000 0.539 82 H N 0.068 119.158 119.070 0.032 0.000 2.784 82 H HA 0.057 4.613 4.556 -0.001 0.000 0.273 82 H C 0.938 176.287 175.328 0.035 0.000 1.112 82 H CA -0.091 55.974 56.048 0.028 0.000 1.162 82 H CB 0.637 30.411 29.762 0.021 0.000 1.586 82 H HN 0.445 nan 8.280 nan 0.000 0.548 83 E N 2.187 122.544 120.200 0.261 0.000 2.136 83 E HA -0.296 4.053 4.350 -0.001 0.000 0.208 83 E C 2.003 178.679 176.600 0.126 0.000 1.035 83 E CA 1.628 58.143 56.400 0.192 0.000 0.838 83 E CB -0.662 29.100 29.700 0.104 0.000 0.748 83 E HN 0.512 nan 8.360 nan 0.000 0.459 84 A N 1.648 124.527 122.820 0.098 0.000 1.865 84 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 84 A C 2.110 179.736 177.584 0.070 0.000 1.191 84 A CA 1.966 54.045 52.037 0.070 0.000 0.623 84 A CB -0.590 18.442 19.000 0.053 0.000 0.826 84 A HN 0.255 nan 8.150 nan 0.000 0.444 85 E N -0.561 119.688 120.200 0.081 0.000 2.160 85 E HA -0.131 4.218 4.350 -0.001 0.000 0.195 85 E C 1.729 178.363 176.600 0.056 0.000 0.991 85 E CA 0.776 57.215 56.400 0.065 0.000 0.810 85 E CB -0.271 29.467 29.700 0.063 0.000 0.742 85 E HN 0.455 nan 8.360 nan 0.000 0.466 86 L N 0.534 121.791 121.223 0.057 0.000 2.179 86 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 86 L C 1.766 178.657 176.870 0.035 0.000 1.096 86 L CA 1.447 56.300 54.840 0.021 0.000 0.779 86 L CB -0.190 41.859 42.059 -0.017 0.000 0.922 86 L HN -0.030 nan 8.230 nan 0.000 0.443 87 K N -0.169 120.261 120.400 0.051 0.000 2.001 87 K HA -0.175 4.144 4.320 -0.001 0.000 0.214 87 K C -0.524 176.114 176.600 0.063 0.000 1.050 87 K CA 2.125 58.444 56.287 0.054 0.000 0.934 87 K CB -1.227 31.303 32.500 0.050 0.000 0.718 87 K HN 0.320 nan 8.250 nan 0.000 0.443 88 P HA -0.129 nan 4.420 nan 0.000 0.222 88 P C 1.349 178.718 177.300 0.114 0.000 1.153 88 P CA 0.948 64.094 63.100 0.077 0.000 0.798 88 P CB 0.128 31.872 31.700 0.073 0.000 0.796 89 L N 0.214 121.502 121.223 0.107 0.000 2.072 89 L HA 0.046 4.386 4.340 -0.001 0.000 0.205 89 L C 2.484 179.456 176.870 0.170 0.000 1.079 89 L CA 1.775 56.690 54.840 0.124 0.000 0.752 89 L CB -1.295 40.785 42.059 0.034 0.000 0.906 89 L HN -0.119 nan 8.230 nan 0.000 0.436 90 A N -1.181 121.715 122.820 0.125 0.000 1.969 90 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 90 A C 2.281 180.015 177.584 0.250 0.000 1.169 90 A CA 1.588 53.758 52.037 0.223 0.000 0.635 90 A CB -0.588 18.499 19.000 0.144 0.000 0.810 90 A HN 0.635 nan 8.150 nan 0.000 0.445 91 Q N 0.435 120.316 119.800 0.136 0.000 2.079 91 Q HA -0.159 4.181 4.340 -0.001 0.000 0.200 91 Q C 2.229 178.220 176.000 -0.015 0.000 0.974 91 Q CA 2.192 58.024 55.803 0.048 0.000 0.840 91 Q CB -0.187 28.565 28.738 0.024 0.000 0.898 91 Q HN 0.755 nan 8.270 nan 0.000 0.430 92 S N -0.817 114.904 115.700 0.035 0.000 2.387 92 S HA -0.150 4.319 4.470 -0.001 0.000 0.226 92 S C 1.515 175.921 174.600 -0.324 0.000 1.026 92 S CA 1.136 59.237 58.200 -0.164 0.000 0.972 92 S CB -0.482 62.672 63.200 -0.076 0.000 0.814 92 S HN 0.497 nan 8.310 nan 0.000 0.477 93 H N 1.878 120.941 119.070 -0.012 0.000 2.428 93 H HA 0.419 4.974 4.556 -0.001 0.000 0.296 93 H C 2.406 177.626 175.328 -0.181 0.000 1.062 93 H CA 1.009 57.119 56.048 0.103 0.000 1.350 93 H CB -0.598 29.372 29.762 0.347 0.000 1.403 93 H HN 0.577 nan 8.280 nan 0.000 0.533 94 A N -0.536 122.152 122.820 -0.221 0.000 2.016 94 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 94 A C 2.030 179.111 177.584 -0.839 0.000 1.162 94 A CA 1.734 53.243 52.037 -0.880 0.000 0.662 94 A CB -0.184 18.464 19.000 -0.587 0.000 0.812 94 A HN 0.410 nan 8.150 nan 0.000 0.450 95 T N -1.675 112.592 114.554 -0.479 0.000 3.038 95 T HA 0.111 4.461 4.350 -0.001 0.000 0.244 95 T C 1.899 176.383 174.700 -0.360 0.000 1.016 95 T CA 0.992 62.865 62.100 -0.378 0.000 1.098 95 T CB 0.191 68.916 68.868 -0.237 0.000 0.954 95 T HN 0.419 nan 8.240 nan 0.000 0.469 96 K N 0.015 120.154 120.400 -0.434 0.000 2.121 96 K HA 0.011 4.330 4.320 -0.001 0.000 0.203 96 K C 2.155 178.507 176.600 -0.413 0.000 1.041 96 K CA 0.533 56.551 56.287 -0.447 0.000 0.969 96 K CB 0.102 32.244 32.500 -0.597 0.000 0.799 96 K HN 0.247 nan 8.250 nan 0.000 0.456 97 H N 0.662 119.558 119.070 -0.289 0.000 2.372 97 H HA 0.123 4.678 4.556 -0.001 0.000 0.301 97 H C 0.131 175.299 175.328 -0.266 0.000 1.065 97 H CA 0.781 56.645 56.048 -0.307 0.000 1.364 97 H CB 0.093 29.594 29.762 -0.435 0.000 1.406 97 H HN 0.066 nan 8.280 nan 0.000 0.521 98 K N 0.410 120.661 120.400 -0.249 0.000 4.278 98 K HA -0.099 4.220 4.320 -0.001 0.000 0.306 98 K C -1.342 175.227 176.600 -0.051 0.000 1.041 98 K CA -0.030 56.070 56.287 -0.312 0.000 0.957 98 K CB -0.995 31.363 32.500 -0.238 0.000 1.522 98 K HN 0.110 nan 8.250 nan 0.000 0.437 99 I N 2.631 123.244 120.570 0.071 0.000 2.330 99 I HA 0.294 4.463 4.170 -0.001 0.000 0.289 99 I C -1.858 174.419 176.117 0.266 0.000 1.001 99 I CA -2.736 58.680 61.300 0.194 0.000 1.193 99 I CB 0.705 38.931 38.000 0.377 0.000 1.345 99 I HN 0.080 nan 8.210 nan 0.000 0.461 100 P HA 0.221 nan 4.420 nan 0.000 0.275 100 P C 1.263 178.559 177.300 -0.007 0.000 1.228 100 P CA -0.431 62.618 63.100 -0.085 0.000 0.786 100 P CB 1.364 32.834 31.700 -0.384 0.000 0.927 101 I N 1.630 122.221 120.570 0.035 0.000 2.236 101 I HA -0.267 3.903 4.170 -0.001 0.000 0.249 101 I C 2.148 178.196 176.117 -0.115 0.000 1.102 101 I CA 1.927 63.205 61.300 -0.036 0.000 1.365 101 I CB -1.275 36.679 38.000 -0.078 0.000 1.051 101 I HN 0.474 nan 8.210 nan 0.000 0.420 102 K N 0.675 120.956 120.400 -0.198 0.000 2.160 102 K HA -0.221 4.099 4.320 -0.001 0.000 0.206 102 K C 2.053 178.336 176.600 -0.529 0.000 1.047 102 K CA 1.548 57.616 56.287 -0.364 0.000 0.930 102 K CB -0.321 31.973 32.500 -0.345 0.000 0.720 102 K HN 0.189 nan 8.250 nan 0.000 0.450 103 Y N 0.346 120.418 120.300 -0.381 0.000 2.373 103 Y HA 0.027 4.576 4.550 -0.001 0.000 0.293 103 Y C 1.745 177.626 175.900 -0.031 0.000 1.129 103 Y CA 0.537 58.516 58.100 -0.203 0.000 1.226 103 Y CB -0.299 38.225 38.460 0.106 0.000 1.000 103 Y HN 0.002 nan 8.280 nan 0.000 0.549 104 L N -0.712 120.595 121.223 0.139 0.000 2.291 104 L HA -0.118 4.222 4.340 -0.001 0.000 0.214 104 L C 2.077 179.011 176.870 0.106 0.000 1.120 104 L CA 0.956 55.889 54.840 0.155 0.000 0.799 104 L CB -0.347 41.765 42.059 0.088 0.000 0.925 104 L HN 0.138 nan 8.230 nan 0.000 0.446 105 E N -0.088 120.107 120.200 -0.009 0.000 2.072 105 E HA -0.160 4.189 4.350 -0.001 0.000 0.190 105 E C 2.125 178.807 176.600 0.136 0.000 0.982 105 E CA 1.022 57.434 56.400 0.021 0.000 0.803 105 E CB -0.008 29.650 29.700 -0.071 0.000 0.755 105 E HN 0.284 nan 8.360 nan 0.000 0.453 106 F N 0.744 120.686 119.950 -0.014 0.000 2.161 106 F HA -0.179 4.348 4.527 -0.001 0.000 0.300 106 F C 2.244 178.047 175.800 0.005 0.000 1.089 106 F CA 0.706 58.616 58.000 -0.150 0.000 1.282 106 F CB -0.594 38.126 39.000 -0.467 0.000 1.010 106 F HN 0.092 nan 8.300 nan 0.000 0.485 107 I N -1.070 119.652 120.570 0.254 0.000 2.617 107 I HA -0.201 3.969 4.170 -0.001 0.000 0.256 107 I C 2.082 178.302 176.117 0.172 0.000 1.167 107 I CA 0.750 62.166 61.300 0.193 0.000 1.469 107 I CB -0.237 37.883 38.000 0.199 0.000 1.098 107 I HN 0.014 nan 8.210 nan 0.000 0.436 108 S N 0.570 116.378 115.700 0.179 0.000 2.382 108 S HA -0.249 4.220 4.470 -0.001 0.000 0.228 108 S C 1.792 176.494 174.600 0.170 0.000 1.027 108 S CA 1.611 59.909 58.200 0.162 0.000 0.991 108 S CB -0.223 63.071 63.200 0.156 0.000 0.823 108 S HN 0.539 nan 8.310 nan 0.000 0.469 109 E N 1.292 121.605 120.200 0.187 0.000 2.077 109 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 109 E C 2.116 178.830 176.600 0.191 0.000 0.989 109 E CA 1.015 57.531 56.400 0.193 0.000 0.800 109 E CB -0.263 29.569 29.700 0.221 0.000 0.746 109 E HN 0.468 nan 8.360 nan 0.000 0.452 110 A N 0.831 123.752 122.820 0.168 0.000 1.972 110 A HA -0.129 4.190 4.320 -0.001 0.000 0.219 110 A C 2.111 179.786 177.584 0.151 0.000 1.169 110 A CA 1.094 53.213 52.037 0.136 0.000 0.635 110 A CB -0.481 18.562 19.000 0.072 0.000 0.810 110 A HN 0.342 nan 8.150 nan 0.000 0.446 111 I N -0.698 119.959 120.570 0.144 0.000 2.286 111 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 111 I C 2.189 178.380 176.117 0.124 0.000 1.104 111 I CA 1.102 62.483 61.300 0.134 0.000 1.397 111 I CB -0.173 37.914 38.000 0.146 0.000 1.072 111 I HN 0.264 nan 8.210 nan 0.000 0.417 112 I N -0.109 120.568 120.570 0.177 0.000 2.394 112 I HA -0.311 3.859 4.170 -0.001 0.000 0.251 112 I C 2.548 178.790 176.117 0.207 0.000 1.136 112 I CA 1.257 62.697 61.300 0.234 0.000 1.425 112 I CB -0.388 37.792 38.000 0.301 0.000 1.079 112 I HN 0.293 nan 8.210 nan 0.000 0.425 113 H N 0.315 119.454 119.070 0.115 0.000 2.326 113 H HA -0.123 4.433 4.556 -0.001 0.000 0.301 113 H C 2.169 177.553 175.328 0.093 0.000 1.081 113 H CA 1.908 58.018 56.048 0.102 0.000 1.334 113 H CB -0.000 29.798 29.762 0.061 0.000 1.385 113 H HN 0.021 nan 8.280 nan 0.000 0.504 114 V N 0.779 120.724 119.914 0.052 0.000 2.358 114 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 114 V C 2.591 178.626 176.094 -0.099 0.000 1.047 114 V CA 1.701 63.986 62.300 -0.026 0.000 1.035 114 V CB -0.539 31.316 31.823 0.053 0.000 0.658 114 V HN 0.435 nan 8.190 nan 0.000 0.452 115 L N -0.437 120.694 121.223 -0.153 0.000 2.083 115 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 115 L C 2.563 179.238 176.870 -0.326 0.000 1.083 115 L CA 2.200 56.848 54.840 -0.321 0.000 0.752 115 L CB -0.975 40.491 42.059 -0.989 0.000 0.899 115 L HN 0.478 nan 8.230 nan 0.000 0.433 116 H N 0.279 119.179 119.070 -0.284 0.000 2.321 116 H HA -0.139 4.417 4.556 0.000 0.000 0.300 116 H C 2.397 177.684 175.328 -0.069 0.000 1.087 116 H CA 2.034 58.124 56.048 0.070 0.000 1.319 116 H CB 0.119 29.977 29.762 0.159 0.000 1.379 116 H HN 0.154 nan 8.280 nan 0.000 0.501 117 S N 0.031 115.635 115.700 -0.160 0.000 2.368 117 S HA -0.085 4.385 4.470 -0.001 0.000 0.224 117 S C 2.060 176.505 174.600 -0.258 0.000 1.029 117 S CA 1.374 59.438 58.200 -0.226 0.000 0.988 117 S CB -0.083 62.989 63.200 -0.213 0.000 0.838 117 S HN 0.446 nan 8.310 nan 0.000 0.462 118 R N -0.051 120.254 120.500 -0.325 0.000 2.210 118 R HA 0.127 4.466 4.340 -0.001 0.000 0.203 118 R C 0.194 176.045 176.300 -0.748 0.000 1.010 118 R CA 0.669 56.439 56.100 -0.549 0.000 1.008 118 R CB 0.171 30.049 30.300 -0.703 0.000 0.923 118 R HN 0.413 nan 8.270 nan 0.000 0.469 119 H N -0.466 118.546 119.070 -0.098 0.000 2.624 119 H HA 0.180 4.736 4.556 -0.001 0.000 0.233 119 H C -1.969 173.366 175.328 0.011 0.000 1.376 119 H CA -1.805 54.217 56.048 -0.044 0.000 1.137 119 H CB 0.992 30.722 29.762 -0.053 0.000 1.867 119 H HN 0.069 nan 8.280 nan 0.000 0.547 120 P HA -0.114 nan 4.420 nan 0.000 0.219 120 P C 1.683 179.027 177.300 0.074 0.000 1.146 120 P CA 1.187 64.280 63.100 -0.012 0.000 0.808 120 P CB 0.040 31.670 31.700 -0.116 0.000 0.779 121 G N -0.979 107.877 108.800 0.093 0.000 2.683 121 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.213 121 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.213 121 G C 1.305 176.294 174.900 0.148 0.000 1.142 121 G CA 0.119 45.278 45.100 0.097 0.000 0.793 121 G HN 0.223 nan 8.290 nan 0.000 0.534 122 N N -0.530 118.298 118.700 0.212 0.000 2.200 122 N HA 0.186 4.926 4.740 -0.001 0.000 0.224 122 N C -0.820 174.898 175.510 0.348 0.000 1.179 122 N CA -0.326 52.880 53.050 0.260 0.000 0.877 122 N CB 0.677 39.282 38.487 0.198 0.000 1.072 122 N HN 0.199 nan 8.380 nan 0.000 0.519 123 F N 0.692 120.704 119.950 0.103 0.000 2.619 123 F HA 0.454 4.980 4.527 -0.001 0.000 0.382 123 F C 0.962 176.826 175.800 0.106 0.000 1.466 123 F CA -0.940 57.126 58.000 0.111 0.000 1.137 123 F CB 0.069 39.150 39.000 0.135 0.000 1.205 123 F HN -0.172 nan 8.300 nan 0.000 0.525 124 G N 0.387 109.193 108.800 0.011 0.000 2.570 124 G HA2 0.332 4.292 3.960 -0.001 0.000 0.276 124 G HA3 0.332 4.292 3.960 -0.001 0.000 0.276 124 G C 1.141 175.952 174.900 -0.148 0.000 1.346 124 G CA 0.038 45.119 45.100 -0.031 0.000 1.034 124 G HN 0.464 nan 8.290 nan 0.000 0.512 125 A N -0.655 122.112 122.820 -0.088 0.000 1.908 125 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 125 A C 2.034 179.535 177.584 -0.139 0.000 1.181 125 A CA 2.358 54.328 52.037 -0.111 0.000 0.627 125 A CB -0.508 18.457 19.000 -0.057 0.000 0.818 125 A HN 0.532 nan 8.150 nan 0.000 0.445 126 D N -0.126 120.211 120.400 -0.105 0.000 2.117 126 D HA -0.000 4.639 4.640 -0.001 0.000 0.198 126 D C 2.255 178.474 176.300 -0.134 0.000 0.982 126 D CA 1.519 55.461 54.000 -0.098 0.000 0.828 126 D CB -0.505 40.257 40.800 -0.063 0.000 0.967 126 D HN 0.414 nan 8.370 nan 0.000 0.464 127 A N 0.702 123.430 122.820 -0.154 0.000 1.933 127 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 127 A C 2.125 179.488 177.584 -0.367 0.000 1.175 127 A CA 1.775 53.718 52.037 -0.158 0.000 0.628 127 A CB -0.682 18.282 19.000 -0.059 0.000 0.814 127 A HN 0.261 nan 8.150 nan 0.000 0.444 128 Q N -0.617 118.778 119.800 -0.675 0.000 2.119 128 Q HA -0.078 4.262 4.340 -0.001 0.000 0.201 128 Q C 1.998 177.846 176.000 -0.253 0.000 0.972 128 Q CA 1.490 56.837 55.803 -0.759 0.000 0.847 128 Q CB -0.485 27.843 28.738 -0.682 0.000 0.903 128 Q HN 0.568 nan 8.270 nan 0.000 0.433 129 G N 0.271 108.959 108.800 -0.187 0.000 2.402 129 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 129 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 129 G C 1.457 176.296 174.900 -0.101 0.000 1.162 129 G CA 0.769 45.803 45.100 -0.109 0.000 0.777 129 G HN 0.485 nan 8.290 nan 0.000 0.539 130 A N 0.348 123.099 122.820 -0.115 0.000 1.908 130 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 130 A C 2.325 179.846 177.584 -0.105 0.000 1.181 130 A CA 2.337 54.294 52.037 -0.133 0.000 0.627 130 A CB -0.378 18.553 19.000 -0.116 0.000 0.818 130 A HN 0.408 nan 8.150 nan 0.000 0.445 131 M N 0.482 120.080 119.600 -0.004 0.000 2.132 131 M HA -0.118 4.361 4.480 -0.001 0.000 0.263 131 M C 1.697 178.033 176.300 0.060 0.000 1.065 131 M CA 2.256 57.613 55.300 0.095 0.000 1.122 131 M CB -0.782 32.020 32.600 0.338 0.000 1.365 131 M HN 0.508 nan 8.290 nan 0.000 0.411 132 N N 0.011 118.740 118.700 0.048 0.000 2.120 132 N HA -0.211 4.529 4.740 -0.001 0.000 0.188 132 N C 1.725 177.236 175.510 0.001 0.000 1.024 132 N CA 1.776 54.852 53.050 0.043 0.000 0.852 132 N CB -0.220 38.283 38.487 0.026 0.000 1.003 132 N HN 0.478 nan 8.380 nan 0.000 0.424 133 K N -0.578 119.790 120.400 -0.053 0.000 2.097 133 K HA -0.016 4.304 4.320 -0.001 0.000 0.206 133 K C 1.761 178.301 176.600 -0.101 0.000 1.049 133 K CA 1.178 57.411 56.287 -0.089 0.000 0.933 133 K CB -0.208 32.202 32.500 -0.150 0.000 0.717 133 K HN 0.295 nan 8.250 nan 0.000 0.442 134 A N 0.616 123.353 122.820 -0.138 0.000 1.968 134 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 134 A C 1.944 179.564 177.584 0.060 0.000 1.169 134 A CA 0.909 52.884 52.037 -0.104 0.000 0.638 134 A CB -0.287 18.635 19.000 -0.130 0.000 0.812 134 A HN 0.257 nan 8.150 nan 0.000 0.446 135 L N -0.960 120.299 121.223 0.060 0.000 2.162 135 L HA -0.077 4.263 4.340 -0.001 0.000 0.205 135 L C 2.466 179.439 176.870 0.172 0.000 1.086 135 L CA 0.890 55.813 54.840 0.138 0.000 0.778 135 L CB -0.479 41.647 42.059 0.111 0.000 0.928 135 L HN 0.434 nan 8.230 nan 0.000 0.446 136 E N 0.248 120.500 120.200 0.087 0.000 2.077 136 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 136 E C 2.090 178.722 176.600 0.052 0.000 0.989 136 E CA 1.161 57.592 56.400 0.052 0.000 0.800 136 E CB -0.168 29.543 29.700 0.018 0.000 0.746 136 E HN 0.227 nan 8.360 nan 0.000 0.452 137 L N 0.998 122.267 121.223 0.078 0.000 1.989 137 L HA -0.210 4.129 4.340 -0.001 0.000 0.211 137 L C 2.206 179.164 176.870 0.146 0.000 1.071 137 L CA 1.712 56.618 54.840 0.111 0.000 0.749 137 L CB -0.808 41.348 42.059 0.162 0.000 0.890 137 L HN 0.095 nan 8.230 nan 0.000 0.431 138 F N 0.753 120.713 119.950 0.017 0.000 2.063 138 F HA -0.295 4.232 4.527 0.000 0.000 0.298 138 F C 2.587 178.316 175.800 -0.119 0.000 1.109 138 F CA 2.188 60.134 58.000 -0.091 0.000 1.212 138 F CB -0.507 38.434 39.000 -0.098 0.000 0.973 138 F HN 0.070 nan 8.300 nan 0.000 0.480 139 R N 0.233 120.567 120.500 -0.278 0.000 2.127 139 R HA -0.202 4.138 4.340 -0.001 0.000 0.238 139 R C 2.367 178.478 176.300 -0.315 0.000 1.134 139 R CA 1.731 57.589 56.100 -0.403 0.000 0.975 139 R CB -0.503 29.703 30.300 -0.157 0.000 0.865 139 R HN 0.391 nan 8.270 nan 0.000 0.447 140 K N 0.806 121.103 120.400 -0.171 0.000 2.103 140 K HA -0.133 4.187 4.320 -0.001 0.000 0.204 140 K C 1.103 177.622 176.600 -0.134 0.000 1.052 140 K CA 1.740 57.953 56.287 -0.122 0.000 0.945 140 K CB 0.139 32.609 32.500 -0.050 0.000 0.722 140 K HN -0.045 nan 8.250 nan 0.000 0.443 141 D N 0.838 121.161 120.400 -0.128 0.000 2.149 141 D HA -0.083 4.556 4.640 -0.001 0.000 0.201 141 D C 1.880 178.050 176.300 -0.217 0.000 0.972 141 D CA 0.689 54.631 54.000 -0.095 0.000 0.835 141 D CB 0.069 40.889 40.800 0.034 0.000 0.966 141 D HN 0.171 nan 8.370 nan 0.000 0.476 142 I N 1.047 121.361 120.570 -0.426 0.000 2.142 142 I HA -0.228 3.941 4.170 -0.001 0.000 0.240 142 I C 2.359 178.161 176.117 -0.526 0.000 1.078 142 I CA 0.892 61.857 61.300 -0.558 0.000 1.343 142 I CB -0.870 36.590 38.000 -0.900 0.000 1.046 142 I HN -0.077 nan 8.210 nan 0.000 0.405 143 A N 0.908 123.450 122.820 -0.463 0.000 1.917 143 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 143 A C 2.533 180.065 177.584 -0.086 0.000 1.182 143 A CA 2.249 54.122 52.037 -0.272 0.000 0.633 143 A CB -0.790 18.103 19.000 -0.178 0.000 0.819 143 A HN 0.472 nan 8.150 nan 0.000 0.448 144 A N -0.733 122.034 122.820 -0.088 0.000 1.930 144 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 144 A C 1.990 179.584 177.584 0.017 0.000 1.175 144 A CA 2.020 54.043 52.037 -0.024 0.000 0.627 144 A CB -0.298 18.687 19.000 -0.026 0.000 0.815 144 A HN 0.370 nan 8.150 nan 0.000 0.443 145 K N -0.826 119.576 120.400 0.004 0.000 2.155 145 K HA -0.009 4.311 4.320 -0.001 0.000 0.203 145 K C 1.635 178.348 176.600 0.190 0.000 1.052 145 K CA 0.860 57.188 56.287 0.067 0.000 0.948 145 K CB -0.626 31.900 32.500 0.043 0.000 0.728 145 K HN 0.546 nan 8.250 nan 0.000 0.448 146 Y N 1.457 121.767 120.300 0.016 0.000 2.097 146 Y HA -0.163 4.385 4.550 -0.002 0.000 0.282 146 Y C 2.215 178.148 175.900 0.055 0.000 1.152 146 Y CA 0.878 59.025 58.100 0.079 0.000 1.136 146 Y CB -0.672 37.841 38.460 0.088 0.000 0.975 146 Y HN 0.074 nan 8.280 nan 0.000 0.498 147 K N 0.506 121.012 120.400 0.176 0.000 2.074 147 K HA -0.243 4.077 4.320 -0.001 0.000 0.209 147 K C 1.803 178.440 176.600 0.061 0.000 1.048 147 K CA 2.094 58.428 56.287 0.078 0.000 0.926 147 K CB -0.119 32.407 32.500 0.043 0.000 0.713 147 K HN 0.416 nan 8.250 nan 0.000 0.444 148 E N 0.224 120.462 120.200 0.065 0.000 2.204 148 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 148 E C 1.852 178.481 176.600 0.048 0.000 0.989 148 E CA 0.815 57.243 56.400 0.047 0.000 0.824 148 E CB 0.046 29.772 29.700 0.043 0.000 0.756 148 E HN 0.315 nan 8.360 nan 0.000 0.477 149 L N -0.728 120.537 121.223 0.070 0.000 2.492 149 L HA 0.121 4.460 4.340 -0.001 0.000 0.223 149 L C 1.418 178.308 176.870 0.032 0.000 1.132 149 L CA 0.523 55.392 54.840 0.048 0.000 0.850 149 L CB 0.165 42.257 42.059 0.056 0.000 0.966 149 L HN 0.340 nan 8.230 nan 0.000 0.454 150 G N -1.183 107.647 108.800 0.049 0.000 2.163 150 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.213 150 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.213 150 G C 0.370 175.314 174.900 0.073 0.000 0.991 150 G CA 0.205 45.328 45.100 0.038 0.000 0.653 150 G HN 0.291 nan 8.290 nan 0.000 0.518 151 Y N 0.269 120.504 120.300 -0.109 0.000 2.539 151 Y HA 0.410 4.962 4.550 0.002 0.000 0.284 151 Y C 1.392 177.209 175.900 -0.139 0.000 1.134 151 Y CA 1.044 59.034 58.100 -0.183 0.000 1.251 151 Y CB 0.310 38.547 38.460 -0.371 0.000 1.260 151 Y HN 0.140 nan 8.280 nan 0.000 0.528 152 Q N 2.313 122.052 119.800 -0.102 0.000 2.357 152 Q HA -0.152 4.188 4.340 -0.001 0.000 0.366 152 Q C -0.036 175.637 176.000 -0.545 0.000 1.256 152 Q CA 1.042 56.745 55.803 -0.168 0.000 1.183 152 Q CB -1.276 27.421 28.738 -0.068 0.000 1.346 152 Q HN 0.677 nan 8.270 nan 0.000 0.307 153 G N 0.000 108.112 108.800 -1.147 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 44.299 45.100 -1.335 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925