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 1ch5_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKVKI 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 0.000 176.293 176.300 -0.011 0.000 1.140 0 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 1 V N 1.315 121.215 119.914 -0.023 0.000 2.686 1 V HA 0.583 4.702 4.120 -0.001 0.000 0.306 1 V C -0.953 175.105 176.094 -0.059 0.000 1.065 1 V CA -0.614 61.680 62.300 -0.010 0.000 0.894 1 V CB 1.824 33.651 31.823 0.006 0.000 1.004 1 V HN 0.694 nan 8.190 nan 0.000 0.424 2 L N 3.564 124.735 121.223 -0.087 0.000 2.334 2 L HA 0.584 4.924 4.340 -0.001 0.000 0.277 2 L C 0.892 177.703 176.870 -0.098 0.000 1.075 2 L CA 0.609 55.270 54.840 -0.298 0.000 0.804 2 L CB 1.898 43.345 42.059 -1.020 0.000 1.174 2 L HN 0.948 nan 8.230 nan 0.000 0.438 3 S N 0.841 116.474 115.700 -0.112 0.000 2.614 3 S HA 0.158 4.627 4.470 -0.001 0.000 0.265 3 S C 0.936 175.593 174.600 0.096 0.000 1.303 3 S CA -0.319 57.887 58.200 0.009 0.000 1.000 3 S CB 1.017 64.207 63.200 -0.016 0.000 0.935 3 S HN 0.645 nan 8.310 nan 0.000 0.551 4 E N 1.598 121.890 120.200 0.154 0.000 2.153 4 E HA -0.001 4.348 4.350 -0.001 0.000 0.194 4 E C 1.965 178.655 176.600 0.150 0.000 0.988 4 E CA 1.742 58.268 56.400 0.210 0.000 0.811 4 E CB -1.096 28.683 29.700 0.133 0.000 0.746 4 E HN 0.855 nan 8.360 nan 0.000 0.466 5 G N 0.197 109.039 108.800 0.070 0.000 2.422 5 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 5 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 5 G C 1.458 176.372 174.900 0.024 0.000 1.146 5 G CA 0.824 45.947 45.100 0.038 0.000 0.769 5 G HN 0.343 nan 8.290 nan 0.000 0.547 6 E N -0.418 119.762 120.200 -0.033 0.000 2.028 6 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 6 E C 2.218 178.770 176.600 -0.080 0.000 0.988 6 E CA 0.684 57.010 56.400 -0.122 0.000 0.799 6 E CB -0.222 29.322 29.700 -0.259 0.000 0.755 6 E HN 0.679 nan 8.360 nan 0.000 0.447 7 W N 1.324 122.627 121.300 0.005 0.000 2.325 7 W HA -0.222 4.437 4.660 -0.001 0.000 0.299 7 W C 2.556 179.092 176.519 0.028 0.000 1.215 7 W CA 0.344 57.693 57.345 0.007 0.000 1.244 7 W CB 0.043 29.501 29.460 -0.003 0.000 1.140 7 W HN 0.109 nan 8.180 nan 0.000 0.523 8 Q N 0.081 120.034 119.800 0.255 0.000 2.119 8 Q HA -0.137 4.202 4.340 -0.001 0.000 0.201 8 Q C 2.225 178.329 176.000 0.173 0.000 0.972 8 Q CA 1.306 57.215 55.803 0.178 0.000 0.847 8 Q CB -0.931 27.870 28.738 0.106 0.000 0.903 8 Q HN 0.455 nan 8.270 nan 0.000 0.433 9 L N -0.452 120.853 121.223 0.136 0.000 2.056 9 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 9 L C 2.407 179.399 176.870 0.204 0.000 1.078 9 L CA 0.651 55.577 54.840 0.142 0.000 0.749 9 L CB -0.496 41.602 42.059 0.066 0.000 0.901 9 L HN 0.019 nan 8.230 nan 0.000 0.433 10 V N 0.295 120.320 119.914 0.184 0.000 2.261 10 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 10 V C 2.286 178.534 176.094 0.256 0.000 1.047 10 V CA 1.817 64.245 62.300 0.214 0.000 1.015 10 V CB -0.364 31.577 31.823 0.197 0.000 0.642 10 V HN 0.354 nan 8.190 nan 0.000 0.446 11 L N -0.840 120.538 121.223 0.259 0.000 2.313 11 L HA -0.098 4.241 4.340 -0.001 0.000 0.214 11 L C 2.473 179.485 176.870 0.238 0.000 1.119 11 L CA 1.162 56.144 54.840 0.238 0.000 0.809 11 L CB -0.741 41.426 42.059 0.180 0.000 0.933 11 L HN 0.437 nan 8.230 nan 0.000 0.449 12 H N 0.307 119.457 119.070 0.134 0.000 2.357 12 H HA -0.110 4.445 4.556 -0.002 0.000 0.301 12 H C 1.975 177.339 175.328 0.060 0.000 1.082 12 H CA 1.805 57.907 56.048 0.088 0.000 1.342 12 H CB 0.071 29.879 29.762 0.077 0.000 1.389 12 H HN 0.078 nan 8.280 nan 0.000 0.511 13 V N -0.583 119.344 119.914 0.022 0.000 2.453 13 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 13 V C 2.466 178.448 176.094 -0.187 0.000 1.048 13 V CA 1.575 63.794 62.300 -0.135 0.000 1.049 13 V CB -1.028 30.817 31.823 0.035 0.000 0.672 13 V HN 0.555 nan 8.190 nan 0.000 0.457 14 W N 1.258 122.454 121.300 -0.172 0.000 2.363 14 W HA -0.208 4.452 4.660 -0.001 0.000 0.296 14 W C 2.516 178.912 176.519 -0.205 0.000 1.212 14 W CA 1.939 59.179 57.345 -0.176 0.000 1.260 14 W CB -0.075 29.339 29.460 -0.077 0.000 1.131 14 W HN 0.352 nan 8.180 nan 0.000 0.530 15 A N 0.808 123.588 122.820 -0.066 0.000 1.940 15 A HA -0.232 4.087 4.320 -0.001 0.000 0.219 15 A C 1.990 179.420 177.584 -0.257 0.000 1.176 15 A CA 1.732 53.691 52.037 -0.130 0.000 0.631 15 A CB -0.635 18.324 19.000 -0.068 0.000 0.814 15 A HN 0.096 nan 8.150 nan 0.000 0.446 16 K N -0.205 119.979 120.400 -0.360 0.000 2.026 16 K HA -0.064 4.255 4.320 -0.001 0.000 0.208 16 K C 2.012 178.329 176.600 -0.472 0.000 1.048 16 K CA 1.331 57.386 56.287 -0.387 0.000 0.929 16 K CB -1.219 30.953 32.500 -0.546 0.000 0.713 16 K HN 0.337 nan 8.250 nan 0.000 0.439 17 V N 2.108 121.555 119.914 -0.778 0.000 2.282 17 V HA -0.239 3.881 4.120 -0.001 0.000 0.249 17 V C 2.047 177.646 176.094 -0.825 0.000 1.057 17 V CA 1.831 63.444 62.300 -1.145 0.000 1.032 17 V CB -0.510 30.421 31.823 -1.487 0.000 0.645 17 V HN 0.405 nan 8.190 nan 0.000 0.447 18 E N -0.192 119.614 120.200 -0.657 0.000 2.463 18 E HA -0.108 4.241 4.350 -0.001 0.000 0.201 18 E C 2.129 178.597 176.600 -0.220 0.000 1.045 18 E CA 0.759 56.926 56.400 -0.389 0.000 0.872 18 E CB -0.213 29.330 29.700 -0.262 0.000 0.797 18 E HN 0.644 nan 8.360 nan 0.000 0.538 19 A N 1.274 123.975 122.820 -0.198 0.000 2.015 19 A HA -0.127 4.192 4.320 -0.001 0.000 0.219 19 A C 0.992 178.547 177.584 -0.048 0.000 1.163 19 A CA 1.040 53.022 52.037 -0.092 0.000 0.646 19 A CB 0.281 19.248 19.000 -0.055 0.000 0.806 19 A HN 0.114 nan 8.150 nan 0.000 0.448 20 D N -1.369 119.009 120.400 -0.037 0.000 2.472 20 D HA 0.350 4.990 4.640 -0.001 0.000 0.248 20 D C 0.570 176.906 176.300 0.060 0.000 1.271 20 D CA -0.284 53.741 54.000 0.042 0.000 0.888 20 D CB 0.619 41.483 40.800 0.106 0.000 1.337 20 D HN -0.129 nan 8.370 nan 0.000 0.526 21 V N 2.026 121.918 119.914 -0.037 0.000 2.379 21 V HA -0.092 4.027 4.120 -0.001 0.000 0.245 21 V C 2.515 178.605 176.094 -0.006 0.000 1.044 21 V CA 2.047 64.308 62.300 -0.065 0.000 1.036 21 V CB -0.573 31.207 31.823 -0.072 0.000 0.664 21 V HN 0.582 nan 8.190 nan 0.000 0.453 22 A N 0.609 123.429 122.820 -0.000 0.000 1.902 22 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 22 A C 2.408 179.985 177.584 -0.012 0.000 1.181 22 A CA 1.897 53.932 52.037 -0.002 0.000 0.623 22 A CB -1.187 17.811 19.000 -0.003 0.000 0.818 22 A HN 0.518 nan 8.150 nan 0.000 0.443 23 G N -1.405 107.386 108.800 -0.015 0.000 2.422 23 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 23 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 23 G C 1.396 176.223 174.900 -0.122 0.000 1.146 23 G CA 1.288 46.343 45.100 -0.075 0.000 0.769 23 G HN 0.688 nan 8.290 nan 0.000 0.547 24 H N 0.076 119.086 119.070 -0.099 0.000 2.363 24 H HA 0.075 4.630 4.556 -0.002 0.000 0.301 24 H C 2.836 178.108 175.328 -0.093 0.000 1.074 24 H CA 1.266 57.249 56.048 -0.109 0.000 1.354 24 H CB -0.313 29.352 29.762 -0.162 0.000 1.397 24 H HN 0.334 nan 8.280 nan 0.000 0.516 25 G N 0.122 108.941 108.800 0.032 0.000 2.491 25 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.218 25 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.218 25 G C 1.609 176.477 174.900 -0.053 0.000 1.180 25 G CA 1.067 46.162 45.100 -0.008 0.000 0.774 25 G HN 0.395 nan 8.290 nan 0.000 0.562 26 Q N -0.134 119.627 119.800 -0.065 0.000 2.002 26 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 26 Q C 2.301 178.232 176.000 -0.115 0.000 0.988 26 Q CA 1.823 57.568 55.803 -0.096 0.000 0.843 26 Q CB -0.125 28.561 28.738 -0.085 0.000 0.908 26 Q HN 0.359 nan 8.270 nan 0.000 0.420 27 D N 0.074 120.409 120.400 -0.108 0.000 2.149 27 D HA -0.196 4.443 4.640 -0.001 0.000 0.194 27 D C 1.758 178.002 176.300 -0.094 0.000 1.001 27 D CA 1.210 55.148 54.000 -0.104 0.000 0.849 27 D CB -0.161 40.566 40.800 -0.121 0.000 0.939 27 D HN 0.344 nan 8.370 nan 0.000 0.449 28 I N 0.019 120.540 120.570 -0.082 0.000 2.286 28 I HA -0.174 3.995 4.170 -0.001 0.000 0.245 28 I C 2.362 178.368 176.117 -0.185 0.000 1.104 28 I CA 0.515 61.772 61.300 -0.071 0.000 1.397 28 I CB 0.027 38.021 38.000 -0.009 0.000 1.072 28 I HN -0.028 nan 8.210 nan 0.000 0.417 29 L N 0.059 121.118 121.223 -0.274 0.000 2.093 29 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 29 L C 2.436 178.835 176.870 -0.785 0.000 1.085 29 L CA 1.354 55.829 54.840 -0.609 0.000 0.755 29 L CB -0.275 41.452 42.059 -0.553 0.000 0.904 29 L HN 0.222 nan 8.230 nan 0.000 0.435 30 I N -0.946 119.402 120.570 -0.370 0.000 2.353 30 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 30 I C 2.736 178.761 176.117 -0.154 0.000 1.119 30 I CA 0.498 61.687 61.300 -0.184 0.000 1.417 30 I CB -0.223 37.717 38.000 -0.099 0.000 1.078 30 I HN 0.184 nan 8.210 nan 0.000 0.421 31 R N 1.117 121.520 120.500 -0.163 0.000 2.096 31 R HA -0.206 4.133 4.340 -0.001 0.000 0.240 31 R C 2.143 178.364 176.300 -0.132 0.000 1.139 31 R CA 1.828 57.840 56.100 -0.147 0.000 0.952 31 R CB -1.150 29.078 30.300 -0.120 0.000 0.854 31 R HN 0.293 nan 8.270 nan 0.000 0.436 32 L N -0.120 121.003 121.223 -0.167 0.000 2.027 32 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 32 L C 2.074 178.965 176.870 0.036 0.000 1.074 32 L CA 1.680 56.472 54.840 -0.081 0.000 0.745 32 L CB -0.672 41.280 42.059 -0.178 0.000 0.898 32 L HN 0.024 nan 8.230 nan 0.000 0.433 33 F N 0.437 120.366 119.950 -0.034 0.000 2.095 33 F HA -0.186 4.339 4.527 -0.002 0.000 0.298 33 F C 2.452 178.203 175.800 -0.082 0.000 1.104 33 F CA 1.207 59.174 58.000 -0.055 0.000 1.232 33 F CB -1.228 37.715 39.000 -0.096 0.000 0.987 33 F HN 0.096 nan 8.300 nan 0.000 0.475 34 K N -0.277 120.168 120.400 0.074 0.000 2.002 34 K HA -0.127 4.193 4.320 -0.001 0.000 0.209 34 K C 2.368 178.897 176.600 -0.118 0.000 1.048 34 K CA 1.573 57.841 56.287 -0.031 0.000 0.930 34 K CB -0.826 31.635 32.500 -0.065 0.000 0.714 34 K HN 0.102 nan 8.250 nan 0.000 0.438 35 S N -0.115 115.476 115.700 -0.181 0.000 2.370 35 S HA -0.111 4.358 4.470 -0.001 0.000 0.226 35 S C 0.531 174.713 174.600 -0.697 0.000 1.033 35 S CA 0.996 58.952 58.200 -0.406 0.000 1.011 35 S CB -0.059 62.928 63.200 -0.354 0.000 0.852 35 S HN 0.300 nan 8.310 nan 0.000 0.457 36 H N -0.891 118.065 119.070 -0.190 0.000 2.488 36 H HA 0.244 4.799 4.556 -0.001 0.000 0.237 36 H C -2.378 172.894 175.328 -0.093 0.000 1.395 36 H CA -1.453 54.441 56.048 -0.256 0.000 1.491 36 H CB 1.061 30.495 29.762 -0.546 0.000 1.567 36 H HN 0.199 nan 8.280 nan 0.000 0.508 37 P HA -0.205 nan 4.420 nan 0.000 0.218 37 P C 1.771 179.100 177.300 0.049 0.000 1.146 37 P CA 1.147 64.266 63.100 0.032 0.000 0.813 37 P CB 0.401 32.099 31.700 -0.005 0.000 0.778 38 E N -0.196 120.039 120.200 0.058 0.000 2.265 38 E HA -0.178 4.171 4.350 -0.001 0.000 0.196 38 E C 1.409 178.053 176.600 0.073 0.000 0.996 38 E CA 1.989 58.442 56.400 0.089 0.000 0.832 38 E CB -1.642 28.150 29.700 0.153 0.000 0.756 38 E HN 0.329 nan 8.360 nan 0.000 0.491 39 T N -0.411 114.146 114.554 0.004 0.000 2.915 39 T HA -0.089 4.260 4.350 -0.001 0.000 0.269 39 T C 1.934 176.818 174.700 0.307 0.000 1.071 39 T CA 0.826 62.946 62.100 0.034 0.000 1.132 39 T CB -0.323 68.596 68.868 0.085 0.000 0.878 39 T HN 0.112 nan 8.240 nan 0.000 0.479 40 L N 1.499 122.814 121.223 0.153 0.000 2.191 40 L HA 0.111 4.450 4.340 -0.001 0.000 0.212 40 L C 2.350 179.265 176.870 0.076 0.000 1.103 40 L CA 1.534 56.308 54.840 -0.109 0.000 0.769 40 L CB -0.800 41.034 42.059 -0.375 0.000 0.908 40 L HN 0.295 nan 8.230 nan 0.000 0.438 41 E N -0.868 119.397 120.200 0.108 0.000 2.265 41 E HA -0.195 4.155 4.350 -0.001 0.000 0.196 41 E C 1.688 178.365 176.600 0.128 0.000 0.996 41 E CA 0.569 57.033 56.400 0.107 0.000 0.832 41 E CB 0.079 29.846 29.700 0.112 0.000 0.756 41 E HN 0.354 nan 8.360 nan 0.000 0.491 42 K N -0.062 120.454 120.400 0.194 0.000 2.366 42 K HA 0.006 4.325 4.320 -0.001 0.000 0.198 42 K C -0.040 176.493 176.600 -0.112 0.000 1.044 42 K CA 0.400 56.720 56.287 0.056 0.000 0.973 42 K CB 0.183 32.727 32.500 0.073 0.000 0.767 42 K HN 0.048 nan 8.250 nan 0.000 0.475 43 F N 1.827 121.776 119.950 -0.001 0.000 2.303 43 F HA 0.131 4.657 4.527 -0.001 0.000 0.368 43 F C 0.920 176.615 175.800 -0.176 0.000 1.105 43 F CA -0.702 57.227 58.000 -0.119 0.000 1.153 43 F CB 0.884 39.837 39.000 -0.079 0.000 1.362 43 F HN -0.151 nan 8.300 nan 0.000 0.511 44 D N 1.013 121.384 120.400 -0.048 0.000 2.351 44 D HA -0.123 4.516 4.640 -0.001 0.000 0.216 44 D C 2.233 178.495 176.300 -0.064 0.000 0.968 44 D CA 0.911 54.885 54.000 -0.043 0.000 0.899 44 D CB 0.011 40.775 40.800 -0.060 0.000 0.907 44 D HN 0.459 nan 8.370 nan 0.000 0.514 45 R N -0.880 119.496 120.500 -0.207 0.000 2.119 45 R HA -0.019 4.320 4.340 -0.001 0.000 0.222 45 R C 0.915 177.100 176.300 -0.191 0.000 1.088 45 R CA 0.867 56.755 56.100 -0.353 0.000 0.984 45 R CB 0.141 29.952 30.300 -0.816 0.000 0.884 45 R HN 0.110 nan 8.270 nan 0.000 0.447 46 F N -1.012 118.984 119.950 0.076 0.000 2.746 46 F HA 0.305 4.831 4.527 -0.002 0.000 0.313 46 F C 1.546 177.161 175.800 -0.308 0.000 1.095 46 F CA -0.577 57.317 58.000 -0.177 0.000 1.224 46 F CB -0.126 38.661 39.000 -0.355 0.000 1.060 46 F HN -0.219 nan 8.300 nan 0.000 0.584 47 K N 0.757 121.184 120.400 0.045 0.000 2.184 47 K HA -0.274 4.045 4.320 -0.001 0.000 0.210 47 K C 2.165 178.756 176.600 -0.014 0.000 1.048 47 K CA 2.279 58.575 56.287 0.014 0.000 0.931 47 K CB -0.320 32.221 32.500 0.068 0.000 0.718 47 K HN 0.485 nan 8.250 nan 0.000 0.465 48 H N -0.392 118.679 119.070 0.001 0.000 2.529 48 H HA 0.037 4.592 4.556 -0.001 0.000 0.277 48 H C 0.226 175.552 175.328 -0.004 0.000 0.999 48 H CA 0.075 56.123 56.048 0.001 0.000 1.256 48 H CB -0.496 29.272 29.762 0.010 0.000 1.402 48 H HN 0.089 nan 8.280 nan 0.000 0.566 49 L N 1.982 122.859 121.223 -0.578 0.000 2.462 49 L HA 0.081 4.421 4.340 -0.001 0.000 0.272 49 L C 1.100 177.866 176.870 -0.173 0.000 1.166 49 L CA 0.117 54.744 54.840 -0.355 0.000 0.880 49 L CB 0.850 42.682 42.059 -0.378 0.000 1.142 49 L HN 0.101 nan 8.230 nan 0.000 0.473 50 K N 0.755 121.100 120.400 -0.092 0.000 2.313 50 K HA 0.095 4.414 4.320 -0.001 0.000 0.197 50 K C 0.565 177.136 176.600 -0.048 0.000 1.061 50 K CA 0.466 56.721 56.287 -0.054 0.000 0.980 50 K CB 0.681 33.168 32.500 -0.022 0.000 0.888 50 K HN 0.823 nan 8.250 nan 0.000 0.502 51 T N -2.790 111.737 114.554 -0.046 0.000 2.901 51 T HA 0.199 4.548 4.350 -0.001 0.000 0.293 51 T C 0.731 175.408 174.700 -0.038 0.000 1.084 51 T CA -0.890 61.188 62.100 -0.036 0.000 1.008 51 T CB 2.107 70.960 68.868 -0.025 0.000 1.170 51 T HN 0.089 nan 8.240 nan 0.000 0.509 52 E N 0.504 120.685 120.200 -0.032 0.000 2.110 52 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 52 E C 2.178 178.757 176.600 -0.035 0.000 0.988 52 E CA 1.356 57.737 56.400 -0.032 0.000 0.804 52 E CB -0.534 29.147 29.700 -0.032 0.000 0.745 52 E HN 0.759 nan 8.360 nan 0.000 0.458 53 A N 1.126 123.928 122.820 -0.030 0.000 1.908 53 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 53 A C 1.960 179.528 177.584 -0.025 0.000 1.181 53 A CA 1.749 53.770 52.037 -0.026 0.000 0.627 53 A CB -0.519 18.470 19.000 -0.019 0.000 0.818 53 A HN 0.370 nan 8.150 nan 0.000 0.445 54 E N -0.825 119.358 120.200 -0.028 0.000 2.072 54 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 54 E C 2.113 178.683 176.600 -0.049 0.000 0.985 54 E CA 1.339 57.722 56.400 -0.028 0.000 0.801 54 E CB -0.252 29.429 29.700 -0.033 0.000 0.750 54 E HN 0.676 nan 8.360 nan 0.000 0.452 55 M N 0.613 120.173 119.600 -0.067 0.000 2.065 55 M HA -0.212 4.267 4.480 -0.001 0.000 0.259 55 M C 2.219 178.477 176.300 -0.071 0.000 1.069 55 M CA 1.604 56.855 55.300 -0.082 0.000 1.110 55 M CB -0.214 32.357 32.600 -0.049 0.000 1.328 55 M HN -0.093 nan 8.290 nan 0.000 0.405 56 K N -0.054 120.314 120.400 -0.053 0.000 2.160 56 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 56 K C 1.636 178.213 176.600 -0.038 0.000 1.047 56 K CA 1.470 57.727 56.287 -0.048 0.000 0.930 56 K CB -0.158 32.317 32.500 -0.041 0.000 0.720 56 K HN 0.356 nan 8.250 nan 0.000 0.450 57 A N 0.289 123.092 122.820 -0.027 0.000 2.348 57 A HA 0.073 4.393 4.320 -0.001 0.000 0.224 57 A C 0.659 178.244 177.584 0.002 0.000 1.227 57 A CA -0.227 51.804 52.037 -0.011 0.000 0.885 57 A CB 0.377 19.375 19.000 -0.002 0.000 0.933 57 A HN 0.130 nan 8.150 nan 0.000 0.506 58 S N 0.063 115.758 115.700 -0.009 0.000 2.481 58 S HA 0.197 4.667 4.470 -0.001 0.000 0.276 58 S C 0.772 175.382 174.600 0.017 0.000 1.247 58 S CA -0.129 58.082 58.200 0.019 0.000 1.053 58 S CB 0.923 64.122 63.200 -0.001 0.000 0.925 58 S HN 0.403 nan 8.310 nan 0.000 0.491 59 E N 3.421 123.651 120.200 0.051 0.000 2.285 59 E HA -0.009 4.340 4.350 -0.001 0.000 0.194 59 E C 0.952 177.607 176.600 0.092 0.000 0.997 59 E CA 0.945 57.378 56.400 0.054 0.000 0.845 59 E CB 0.059 29.791 29.700 0.054 0.000 0.782 59 E HN 0.755 nan 8.360 nan 0.000 0.491 60 D N -0.208 120.280 120.400 0.147 0.000 2.117 60 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 60 D C 1.850 178.315 176.300 0.274 0.000 0.982 60 D CA 0.605 54.761 54.000 0.260 0.000 0.828 60 D CB -0.111 40.923 40.800 0.390 0.000 0.967 60 D HN 0.209 nan 8.370 nan 0.000 0.464 61 L N 0.734 121.968 121.223 0.018 0.000 2.017 61 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 61 L C 2.219 179.044 176.870 -0.074 0.000 1.073 61 L CA 1.634 56.269 54.840 -0.343 0.000 0.745 61 L CB -0.176 41.561 42.059 -0.537 0.000 0.894 61 L HN -0.065 nan 8.230 nan 0.000 0.432 62 K N -0.095 120.288 120.400 -0.029 0.000 2.103 62 K HA -0.216 4.103 4.320 -0.001 0.000 0.207 62 K C 2.014 178.643 176.600 0.048 0.000 1.048 62 K CA 1.610 57.895 56.287 -0.003 0.000 0.930 62 K CB -0.053 32.444 32.500 -0.004 0.000 0.716 62 K HN 0.289 nan 8.250 nan 0.000 0.444 63 K N -0.667 119.791 120.400 0.097 0.000 2.057 63 K HA -0.199 4.121 4.320 -0.001 0.000 0.206 63 K C 2.254 178.957 176.600 0.172 0.000 1.050 63 K CA 1.712 58.075 56.287 0.126 0.000 0.935 63 K CB -0.398 32.191 32.500 0.149 0.000 0.715 63 K HN 0.346 nan 8.250 nan 0.000 0.439 64 H N 0.514 119.681 119.070 0.161 0.000 2.421 64 H HA -0.046 4.509 4.556 -0.002 0.000 0.298 64 H C 1.991 177.412 175.328 0.154 0.000 1.087 64 H CA 1.735 57.917 56.048 0.223 0.000 1.330 64 H CB -0.366 29.634 29.762 0.398 0.000 1.388 64 H HN 0.280 nan 8.280 nan 0.000 0.526 65 G N -0.531 108.308 108.800 0.066 0.000 2.422 65 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.218 65 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.218 65 G C 1.778 176.669 174.900 -0.016 0.000 1.140 65 G CA 0.916 46.010 45.100 -0.010 0.000 0.775 65 G HN 0.373 nan 8.290 nan 0.000 0.545 66 V N 0.919 120.836 119.914 0.006 0.000 2.358 66 V HA -0.150 3.969 4.120 -0.001 0.000 0.246 66 V C 3.124 179.222 176.094 0.006 0.000 1.047 66 V CA 2.258 64.565 62.300 0.011 0.000 1.035 66 V CB -0.755 31.082 31.823 0.023 0.000 0.658 66 V HN 0.362 nan 8.190 nan 0.000 0.452 67 T N -0.054 114.491 114.554 -0.015 0.000 2.746 67 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 67 T C 1.944 176.620 174.700 -0.041 0.000 1.039 67 T CA 1.588 63.676 62.100 -0.020 0.000 1.142 67 T CB -0.164 68.693 68.868 -0.019 0.000 0.866 67 T HN 0.278 nan 8.240 nan 0.000 0.444 68 V N 1.395 121.244 119.914 -0.109 0.000 2.307 68 V HA -0.062 4.058 4.120 -0.001 0.000 0.245 68 V C 2.469 178.579 176.094 0.027 0.000 1.045 68 V CA 1.371 63.642 62.300 -0.048 0.000 1.024 68 V CB -0.529 31.263 31.823 -0.052 0.000 0.651 68 V HN 0.440 nan 8.190 nan 0.000 0.449 69 L N -0.513 120.745 121.223 0.058 0.000 2.156 69 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 69 L C 2.574 179.563 176.870 0.199 0.000 1.095 69 L CA 1.606 56.547 54.840 0.168 0.000 0.770 69 L CB -0.913 41.208 42.059 0.104 0.000 0.914 69 L HN 0.389 nan 8.230 nan 0.000 0.439 70 T N 0.143 114.760 114.554 0.105 0.000 2.777 70 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 70 T C 2.002 176.744 174.700 0.069 0.000 1.040 70 T CA 1.332 63.490 62.100 0.097 0.000 1.141 70 T CB -0.084 68.819 68.868 0.059 0.000 0.868 70 T HN 0.423 nan 8.240 nan 0.000 0.444 71 A N 1.114 123.957 122.820 0.038 0.000 1.898 71 A HA 0.056 4.375 4.320 -0.001 0.000 0.216 71 A C 2.220 179.766 177.584 -0.062 0.000 1.181 71 A CA 1.071 53.111 52.037 0.004 0.000 0.620 71 A CB -0.711 18.299 19.000 0.017 0.000 0.819 71 A HN 0.401 nan 8.150 nan 0.000 0.442 72 L N 0.186 121.356 121.223 -0.087 0.000 2.056 72 L HA 0.026 4.365 4.340 -0.001 0.000 0.207 72 L C 2.367 179.042 176.870 -0.324 0.000 1.078 72 L CA 2.248 56.932 54.840 -0.260 0.000 0.749 72 L CB -1.062 40.841 42.059 -0.259 0.000 0.901 72 L HN 0.289 nan 8.230 nan 0.000 0.433 73 G N -0.937 107.786 108.800 -0.127 0.000 2.442 73 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.219 73 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.219 73 G C 1.592 176.399 174.900 -0.154 0.000 1.141 73 G CA 0.844 45.843 45.100 -0.169 0.000 0.763 73 G HN 0.641 nan 8.290 nan 0.000 0.554 74 A N 0.570 123.349 122.820 -0.069 0.000 1.930 74 A HA 0.104 4.423 4.320 -0.001 0.000 0.217 74 A C 2.390 179.924 177.584 -0.083 0.000 1.175 74 A CA 1.151 53.158 52.037 -0.050 0.000 0.627 74 A CB -0.280 18.712 19.000 -0.013 0.000 0.815 74 A HN 0.385 nan 8.150 nan 0.000 0.443 75 I N -0.441 120.054 120.570 -0.125 0.000 2.252 75 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 75 I C 2.293 178.350 176.117 -0.100 0.000 1.102 75 I CA 1.021 62.262 61.300 -0.098 0.000 1.385 75 I CB -0.283 37.604 38.000 -0.189 0.000 1.064 75 I HN 0.282 nan 8.210 nan 0.000 0.414 76 L N 0.423 121.516 121.223 -0.216 0.000 2.093 76 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 76 L C 2.328 179.037 176.870 -0.269 0.000 1.085 76 L CA 1.342 56.066 54.840 -0.193 0.000 0.755 76 L CB -0.495 41.329 42.059 -0.392 0.000 0.904 76 L HN 0.164 nan 8.230 nan 0.000 0.435 77 K N -0.272 119.989 120.400 -0.231 0.000 2.365 77 K HA -0.087 4.233 4.320 -0.001 0.000 0.199 77 K C 1.720 178.184 176.600 -0.226 0.000 1.045 77 K CA 0.487 56.658 56.287 -0.192 0.000 0.962 77 K CB 0.105 32.546 32.500 -0.099 0.000 0.759 77 K HN 0.079 nan 8.250 nan 0.000 0.469 78 K N 0.891 121.162 120.400 -0.214 0.000 2.432 78 K HA 0.006 4.325 4.320 -0.001 0.000 0.196 78 K C 0.174 176.558 176.600 -0.361 0.000 1.038 78 K CA 0.380 56.562 56.287 -0.175 0.000 0.986 78 K CB 0.079 32.553 32.500 -0.044 0.000 0.782 78 K HN 0.039 nan 8.250 nan 0.000 0.485 79 K N -0.285 119.652 120.400 -0.772 0.000 3.077 79 K HA -0.265 4.054 4.320 -0.001 0.000 0.264 79 K C 0.631 176.646 176.600 -0.976 0.000 1.008 79 K CA 0.379 55.684 56.287 -1.637 0.000 0.740 79 K CB -1.579 30.148 32.500 -1.289 0.000 1.273 79 K HN 0.530 nan 8.250 nan 0.000 0.477 80 G N -0.800 107.685 108.800 -0.524 0.000 2.259 80 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.217 80 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.217 80 G C -0.207 174.222 174.900 -0.786 0.000 1.001 80 G CA 0.116 44.954 45.100 -0.436 0.000 0.627 80 G HN 0.536 nan 8.290 nan 0.000 0.501 81 H N 1.513 120.374 119.070 -0.348 0.000 2.680 81 H HA 0.467 5.022 4.556 -0.001 0.000 0.224 81 H C 1.226 176.455 175.328 -0.165 0.000 1.866 81 H CA 0.309 56.205 56.048 -0.253 0.000 1.302 81 H CB -0.395 29.272 29.762 -0.157 0.000 1.709 81 H HN 0.741 nan 8.280 nan 0.000 0.537 82 H N -0.482 118.616 119.070 0.047 0.000 2.662 82 H HA 0.161 4.716 4.556 -0.002 0.000 0.268 82 H C 0.469 175.824 175.328 0.046 0.000 1.152 82 H CA -0.183 55.886 56.048 0.035 0.000 1.072 82 H CB 0.474 30.252 29.762 0.027 0.000 1.660 82 H HN 0.318 nan 8.280 nan 0.000 0.584 83 E N 2.487 122.809 120.200 0.203 0.000 2.086 83 E HA -0.247 4.102 4.350 -0.001 0.000 0.205 83 E C 2.443 179.114 176.600 0.117 0.000 1.027 83 E CA 2.276 58.767 56.400 0.152 0.000 0.830 83 E CB -0.226 29.526 29.700 0.086 0.000 0.751 83 E HN 0.607 nan 8.360 nan 0.000 0.456 84 A N 0.591 123.467 122.820 0.093 0.000 1.930 84 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 84 A C 1.988 179.616 177.584 0.074 0.000 1.175 84 A CA 1.662 53.741 52.037 0.070 0.000 0.627 84 A CB -0.438 18.593 19.000 0.051 0.000 0.815 84 A HN 0.149 nan 8.150 nan 0.000 0.443 85 E N -0.548 119.704 120.200 0.087 0.000 2.150 85 E HA -0.079 4.271 4.350 -0.001 0.000 0.193 85 E C 1.734 178.379 176.600 0.075 0.000 0.985 85 E CA 0.654 57.099 56.400 0.074 0.000 0.814 85 E CB -0.243 29.498 29.700 0.068 0.000 0.752 85 E HN 0.465 nan 8.360 nan 0.000 0.466 86 L N 0.582 121.857 121.223 0.087 0.000 2.156 86 L HA -0.085 4.254 4.340 -0.001 0.000 0.208 86 L C 1.690 178.601 176.870 0.068 0.000 1.095 86 L CA 1.496 56.374 54.840 0.064 0.000 0.770 86 L CB -0.052 42.038 42.059 0.052 0.000 0.914 86 L HN -0.036 nan 8.230 nan 0.000 0.439 87 K N -0.204 120.241 120.400 0.074 0.000 2.002 87 K HA -0.104 4.215 4.320 -0.001 0.000 0.209 87 K C -0.578 176.072 176.600 0.085 0.000 1.048 87 K CA 1.719 58.050 56.287 0.073 0.000 0.930 87 K CB -1.258 31.280 32.500 0.064 0.000 0.714 87 K HN 0.319 nan 8.250 nan 0.000 0.438 88 P HA -0.149 nan 4.420 nan 0.000 0.225 88 P C 1.333 178.711 177.300 0.130 0.000 1.156 88 P CA 0.919 64.074 63.100 0.093 0.000 0.787 88 P CB 0.105 31.853 31.700 0.080 0.000 0.802 89 L N 0.183 121.485 121.223 0.132 0.000 2.027 89 L HA -0.066 4.273 4.340 -0.001 0.000 0.206 89 L C 2.289 179.291 176.870 0.220 0.000 1.074 89 L CA 2.179 57.117 54.840 0.164 0.000 0.745 89 L CB -1.366 40.753 42.059 0.100 0.000 0.898 89 L HN -0.054 nan 8.230 nan 0.000 0.433 90 A N -0.654 122.269 122.820 0.171 0.000 1.930 90 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 90 A C 2.217 179.969 177.584 0.280 0.000 1.175 90 A CA 1.688 53.884 52.037 0.265 0.000 0.627 90 A CB -0.543 18.562 19.000 0.176 0.000 0.815 90 A HN 0.639 nan 8.150 nan 0.000 0.443 91 Q N 0.302 120.207 119.800 0.176 0.000 2.046 91 Q HA -0.167 4.172 4.340 -0.001 0.000 0.200 91 Q C 2.277 178.328 176.000 0.084 0.000 0.975 91 Q CA 2.203 58.073 55.803 0.111 0.000 0.836 91 Q CB -0.191 28.593 28.738 0.075 0.000 0.896 91 Q HN 0.779 nan 8.270 nan 0.000 0.428 92 S N -1.057 114.721 115.700 0.131 0.000 2.423 92 S HA -0.153 4.317 4.470 -0.001 0.000 0.231 92 S C 1.133 175.718 174.600 -0.024 0.000 1.014 92 S CA 1.260 59.498 58.200 0.064 0.000 0.965 92 S CB -0.324 62.942 63.200 0.110 0.000 0.785 92 S HN 0.506 nan 8.310 nan 0.000 0.495 93 H N 0.334 119.431 119.070 0.045 0.000 2.551 93 H HA 0.621 5.176 4.556 -0.002 0.000 0.271 93 H C 1.677 176.889 175.328 -0.193 0.000 0.984 93 H CA 0.446 56.511 56.048 0.029 0.000 1.164 93 H CB 0.377 30.271 29.762 0.221 0.000 1.437 93 H HN 0.561 nan 8.280 nan 0.000 0.550 94 A N -1.092 121.616 122.820 -0.186 0.000 2.312 94 A HA 0.115 4.434 4.320 -0.001 0.000 0.215 94 A C 1.815 179.113 177.584 -0.476 0.000 1.256 94 A CA 0.900 52.594 52.037 -0.571 0.000 0.966 94 A CB 0.299 19.088 19.000 -0.353 0.000 1.053 94 A HN 0.361 nan 8.150 nan 0.000 0.510 95 T N -2.255 112.142 114.554 -0.262 0.000 3.177 95 T HA 0.058 4.407 4.350 -0.001 0.000 0.262 95 T C 1.859 176.453 174.700 -0.178 0.000 0.959 95 T CA 1.197 63.171 62.100 -0.209 0.000 0.996 95 T CB -0.159 68.638 68.868 -0.119 0.000 1.185 95 T HN 0.069 nan 8.240 nan 0.000 0.486 96 K N 2.594 122.905 120.400 -0.147 0.000 2.009 96 K HA 0.010 4.329 4.320 -0.001 0.000 0.210 96 K C 0.857 177.349 176.600 -0.180 0.000 1.049 96 K CA 2.244 58.447 56.287 -0.139 0.000 0.929 96 K CB -0.809 31.618 32.500 -0.121 0.000 0.714 96 K HN 0.608 nan 8.250 nan 0.000 0.440 97 V N -2.922 116.850 119.914 -0.235 0.000 3.130 97 V HA 0.570 4.689 4.120 -0.001 0.000 0.310 97 V C -1.266 174.632 176.094 -0.327 0.000 1.158 97 V CA -1.142 61.003 62.300 -0.258 0.000 1.029 97 V CB 2.148 33.807 31.823 -0.274 0.000 1.057 97 V HN 0.010 nan 8.190 nan 0.000 0.436 98 K N 3.268 123.464 120.400 -0.339 0.000 2.367 98 K HA 0.582 4.901 4.320 -0.001 0.000 0.263 98 K C -1.479 174.959 176.600 -0.270 0.000 1.000 98 K CA -0.627 55.339 56.287 -0.535 0.000 0.891 98 K CB 1.677 33.759 32.500 -0.697 0.000 1.117 98 K HN 0.568 nan 8.250 nan 0.000 0.443 99 I N 6.028 126.515 120.570 -0.137 0.000 2.337 99 I HA 0.226 4.395 4.170 -0.001 0.000 0.285 99 I C -2.013 174.235 176.117 0.218 0.000 1.041 99 I CA -3.201 58.162 61.300 0.105 0.000 1.199 99 I CB 0.462 38.656 38.000 0.324 0.000 1.370 99 I HN 0.280 nan 8.210 nan 0.000 0.470 100 P HA 0.174 nan 4.420 nan 0.000 0.272 100 P C 1.218 178.536 177.300 0.030 0.000 1.230 100 P CA -0.347 62.755 63.100 0.004 0.000 0.788 100 P CB 1.542 33.077 31.700 -0.275 0.000 0.949 101 I N 0.394 120.981 120.570 0.030 0.000 2.264 101 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 101 I C 2.225 178.275 176.117 -0.111 0.000 1.111 101 I CA 1.688 62.963 61.300 -0.041 0.000 1.382 101 I CB -1.433 36.512 38.000 -0.092 0.000 1.060 101 I HN 0.419 nan 8.210 nan 0.000 0.418 102 K N 1.142 121.433 120.400 -0.182 0.000 2.059 102 K HA -0.226 4.093 4.320 -0.001 0.000 0.212 102 K C 2.101 178.394 176.600 -0.512 0.000 1.050 102 K CA 1.788 57.865 56.287 -0.350 0.000 0.927 102 K CB -0.505 31.815 32.500 -0.301 0.000 0.714 102 K HN 0.195 nan 8.250 nan 0.000 0.447 103 Y N 0.431 120.490 120.300 -0.402 0.000 2.293 103 Y HA -0.034 4.515 4.550 -0.001 0.000 0.291 103 Y C 1.960 177.834 175.900 -0.043 0.000 1.137 103 Y CA 0.581 58.559 58.100 -0.202 0.000 1.202 103 Y CB -0.495 38.022 38.460 0.094 0.000 0.990 103 Y HN 0.009 nan 8.280 nan 0.000 0.537 104 L N -0.528 120.771 121.223 0.127 0.000 2.093 104 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 104 L C 2.142 179.064 176.870 0.088 0.000 1.085 104 L CA 1.313 56.230 54.840 0.128 0.000 0.755 104 L CB -0.508 41.579 42.059 0.047 0.000 0.904 104 L HN 0.165 nan 8.230 nan 0.000 0.435 105 E N -0.132 120.051 120.200 -0.029 0.000 2.077 105 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 105 E C 2.133 178.799 176.600 0.109 0.000 0.989 105 E CA 1.173 57.572 56.400 -0.003 0.000 0.800 105 E CB -0.067 29.582 29.700 -0.084 0.000 0.746 105 E HN 0.287 nan 8.360 nan 0.000 0.452 106 F N 0.607 120.557 119.950 -0.001 0.000 2.134 106 F HA -0.141 4.386 4.527 -0.001 0.000 0.299 106 F C 2.263 178.076 175.800 0.021 0.000 1.097 106 F CA 0.644 58.579 58.000 -0.109 0.000 1.264 106 F CB -0.685 38.093 39.000 -0.371 0.000 1.001 106 F HN 0.048 nan 8.300 nan 0.000 0.479 107 I N -1.013 119.710 120.570 0.255 0.000 2.546 107 I HA -0.222 3.947 4.170 -0.001 0.000 0.255 107 I C 2.184 178.403 176.117 0.171 0.000 1.163 107 I CA 0.712 62.129 61.300 0.194 0.000 1.457 107 I CB -0.203 37.915 38.000 0.197 0.000 1.092 107 I HN -0.016 nan 8.210 nan 0.000 0.434 108 S N 0.562 116.368 115.700 0.176 0.000 2.370 108 S HA -0.282 4.188 4.470 -0.001 0.000 0.226 108 S C 1.851 176.552 174.600 0.168 0.000 1.033 108 S CA 1.869 60.165 58.200 0.160 0.000 1.011 108 S CB -0.327 62.962 63.200 0.149 0.000 0.852 108 S HN 0.581 nan 8.310 nan 0.000 0.457 109 E N 1.196 121.506 120.200 0.184 0.000 2.072 109 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 109 E C 2.079 178.794 176.600 0.192 0.000 0.985 109 E CA 1.010 57.525 56.400 0.192 0.000 0.801 109 E CB -0.234 29.597 29.700 0.218 0.000 0.750 109 E HN 0.480 nan 8.360 nan 0.000 0.452 110 A N 0.806 123.726 122.820 0.167 0.000 1.969 110 A HA -0.080 4.239 4.320 -0.001 0.000 0.218 110 A C 2.099 179.775 177.584 0.154 0.000 1.169 110 A CA 0.854 52.971 52.037 0.133 0.000 0.635 110 A CB -0.418 18.621 19.000 0.065 0.000 0.810 110 A HN 0.306 nan 8.150 nan 0.000 0.445 111 I N -0.298 120.361 120.570 0.148 0.000 2.252 111 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 111 I C 2.217 178.417 176.117 0.138 0.000 1.102 111 I CA 1.199 62.585 61.300 0.144 0.000 1.385 111 I CB -0.207 37.888 38.000 0.159 0.000 1.064 111 I HN 0.286 nan 8.210 nan 0.000 0.414 112 I N -0.206 120.478 120.570 0.191 0.000 2.286 112 I HA -0.330 3.839 4.170 -0.001 0.000 0.248 112 I C 2.587 178.840 176.117 0.227 0.000 1.115 112 I CA 1.420 62.874 61.300 0.256 0.000 1.392 112 I CB -0.521 37.658 38.000 0.298 0.000 1.065 112 I HN 0.308 nan 8.210 nan 0.000 0.418 113 H N 0.641 119.785 119.070 0.124 0.000 2.293 113 H HA -0.154 4.401 4.556 -0.002 0.000 0.300 113 H C 2.193 177.574 175.328 0.089 0.000 1.082 113 H CA 2.212 58.324 56.048 0.106 0.000 1.308 113 H CB -0.049 29.752 29.762 0.065 0.000 1.375 113 H HN 0.016 nan 8.280 nan 0.000 0.495 114 V N 0.727 120.738 119.914 0.162 0.000 2.358 114 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 114 V C 2.613 178.678 176.094 -0.047 0.000 1.047 114 V CA 1.751 64.083 62.300 0.053 0.000 1.035 114 V CB -0.554 31.308 31.823 0.066 0.000 0.658 114 V HN 0.421 nan 8.190 nan 0.000 0.452 115 L N -0.562 120.588 121.223 -0.121 0.000 2.093 115 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 115 L C 2.578 179.251 176.870 -0.329 0.000 1.085 115 L CA 2.012 56.656 54.840 -0.326 0.000 0.755 115 L CB -0.901 40.563 42.059 -0.992 0.000 0.904 115 L HN 0.435 nan 8.230 nan 0.000 0.435 116 H N 0.142 119.061 119.070 -0.252 0.000 2.353 116 H HA -0.138 4.418 4.556 -0.001 0.000 0.300 116 H C 2.394 177.691 175.328 -0.052 0.000 1.090 116 H CA 1.940 58.035 56.048 0.078 0.000 1.327 116 H CB 0.160 30.012 29.762 0.150 0.000 1.383 116 H HN 0.151 nan 8.280 nan 0.000 0.508 117 S N -0.067 115.548 115.700 -0.142 0.000 2.368 117 S HA -0.059 4.410 4.470 -0.001 0.000 0.224 117 S C 1.969 176.427 174.600 -0.236 0.000 1.029 117 S CA 1.325 59.403 58.200 -0.202 0.000 0.988 117 S CB -0.017 63.085 63.200 -0.163 0.000 0.838 117 S HN 0.471 nan 8.310 nan 0.000 0.462 118 R N -0.019 120.300 120.500 -0.301 0.000 2.254 118 R HA 0.157 4.496 4.340 -0.001 0.000 0.195 118 R C 0.069 175.976 176.300 -0.655 0.000 0.957 118 R CA 0.524 56.322 56.100 -0.502 0.000 1.024 118 R CB 0.204 30.094 30.300 -0.683 0.000 0.952 118 R HN 0.429 nan 8.270 nan 0.000 0.484 119 H N -0.247 118.770 119.070 -0.089 0.000 2.624 119 H HA 0.182 4.737 4.556 -0.002 0.000 0.233 119 H C -1.985 173.352 175.328 0.015 0.000 1.376 119 H CA -1.667 54.356 56.048 -0.041 0.000 1.137 119 H CB 1.000 30.729 29.762 -0.055 0.000 1.867 119 H HN 0.040 nan 8.280 nan 0.000 0.547 120 P HA -0.110 nan 4.420 nan 0.000 0.216 120 P C 1.775 179.124 177.300 0.083 0.000 1.150 120 P CA 1.240 64.340 63.100 0.001 0.000 0.837 120 P CB -0.019 31.616 31.700 -0.109 0.000 0.786 121 G N -0.801 108.050 108.800 0.084 0.000 2.650 121 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.214 121 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.214 121 G C 1.302 176.287 174.900 0.141 0.000 1.136 121 G CA 0.223 45.378 45.100 0.093 0.000 0.789 121 G HN 0.239 nan 8.290 nan 0.000 0.536 122 N N -0.674 118.144 118.700 0.197 0.000 2.177 122 N HA 0.171 4.910 4.740 -0.001 0.000 0.218 122 N C -0.800 174.918 175.510 0.346 0.000 1.182 122 N CA -0.314 52.882 53.050 0.244 0.000 0.882 122 N CB 0.683 39.273 38.487 0.172 0.000 1.052 122 N HN 0.190 nan 8.380 nan 0.000 0.519 123 F N 0.871 120.882 119.950 0.102 0.000 2.576 123 F HA 0.458 4.984 4.527 -0.002 0.000 0.365 123 F C 0.958 176.826 175.800 0.112 0.000 1.506 123 F CA -1.003 57.065 58.000 0.113 0.000 1.113 123 F CB 0.094 39.178 39.000 0.141 0.000 1.293 123 F HN -0.177 nan 8.300 nan 0.000 0.540 124 G N 0.454 109.271 108.800 0.028 0.000 2.631 124 G HA2 0.330 4.289 3.960 -0.001 0.000 0.271 124 G HA3 0.330 4.289 3.960 -0.001 0.000 0.271 124 G C 1.139 175.951 174.900 -0.147 0.000 1.302 124 G CA 0.045 45.131 45.100 -0.023 0.000 1.002 124 G HN 0.504 nan 8.290 nan 0.000 0.519 125 A N -0.552 122.212 122.820 -0.093 0.000 1.892 125 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 125 A C 2.050 179.549 177.584 -0.142 0.000 1.188 125 A CA 2.342 54.310 52.037 -0.115 0.000 0.631 125 A CB -0.571 18.392 19.000 -0.062 0.000 0.822 125 A HN 0.567 nan 8.150 nan 0.000 0.447 126 D N -0.050 120.287 120.400 -0.104 0.000 2.097 126 D HA -0.069 4.570 4.640 -0.001 0.000 0.195 126 D C 2.268 178.494 176.300 -0.123 0.000 0.989 126 D CA 1.618 55.563 54.000 -0.093 0.000 0.827 126 D CB -0.524 40.242 40.800 -0.057 0.000 0.966 126 D HN 0.434 nan 8.370 nan 0.000 0.456 127 A N 0.759 123.494 122.820 -0.142 0.000 1.933 127 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 127 A C 2.141 179.507 177.584 -0.363 0.000 1.175 127 A CA 1.758 53.703 52.037 -0.154 0.000 0.628 127 A CB -0.666 18.303 19.000 -0.052 0.000 0.814 127 A HN 0.253 nan 8.150 nan 0.000 0.444 128 Q N -0.728 118.686 119.800 -0.643 0.000 2.123 128 Q HA -0.065 4.274 4.340 -0.001 0.000 0.199 128 Q C 2.005 177.854 176.000 -0.251 0.000 0.966 128 Q CA 1.325 56.702 55.803 -0.710 0.000 0.845 128 Q CB -0.436 27.881 28.738 -0.703 0.000 0.907 128 Q HN 0.580 nan 8.270 nan 0.000 0.439 129 G N 0.252 108.938 108.800 -0.190 0.000 2.408 129 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.217 129 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.217 129 G C 1.435 176.270 174.900 -0.109 0.000 1.150 129 G CA 0.742 45.772 45.100 -0.116 0.000 0.776 129 G HN 0.470 nan 8.290 nan 0.000 0.542 130 A N 0.459 123.208 122.820 -0.119 0.000 1.902 130 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 130 A C 2.322 179.840 177.584 -0.111 0.000 1.181 130 A CA 2.282 54.238 52.037 -0.135 0.000 0.623 130 A CB -0.380 18.552 19.000 -0.113 0.000 0.818 130 A HN 0.401 nan 8.150 nan 0.000 0.443 131 M N 0.426 120.016 119.600 -0.017 0.000 2.117 131 M HA -0.124 4.355 4.480 -0.001 0.000 0.262 131 M C 1.681 178.007 176.300 0.043 0.000 1.065 131 M CA 2.240 57.586 55.300 0.077 0.000 1.114 131 M CB -0.706 32.079 32.600 0.309 0.000 1.361 131 M HN 0.505 nan 8.290 nan 0.000 0.408 132 N N -0.009 118.707 118.700 0.026 0.000 2.166 132 N HA -0.168 4.571 4.740 -0.001 0.000 0.186 132 N C 1.673 177.172 175.510 -0.019 0.000 1.019 132 N CA 1.525 54.588 53.050 0.021 0.000 0.856 132 N CB -0.151 38.342 38.487 0.009 0.000 0.993 132 N HN 0.418 nan 8.380 nan 0.000 0.426 133 K N -0.358 119.999 120.400 -0.073 0.000 2.063 133 K HA -0.070 4.249 4.320 -0.001 0.000 0.208 133 K C 1.847 178.369 176.600 -0.130 0.000 1.048 133 K CA 1.248 57.466 56.287 -0.115 0.000 0.928 133 K CB -0.259 32.133 32.500 -0.181 0.000 0.713 133 K HN 0.299 nan 8.250 nan 0.000 0.442 134 A N 0.964 123.682 122.820 -0.171 0.000 1.933 134 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 134 A C 2.023 179.619 177.584 0.021 0.000 1.175 134 A CA 1.171 53.120 52.037 -0.147 0.000 0.628 134 A CB -0.401 18.501 19.000 -0.164 0.000 0.814 134 A HN 0.229 nan 8.150 nan 0.000 0.444 135 L N -1.137 120.106 121.223 0.034 0.000 2.131 135 L HA -0.094 4.245 4.340 -0.001 0.000 0.206 135 L C 2.514 179.469 176.870 0.141 0.000 1.087 135 L CA 1.016 55.926 54.840 0.117 0.000 0.767 135 L CB -0.515 41.602 42.059 0.097 0.000 0.917 135 L HN 0.452 nan 8.230 nan 0.000 0.441 136 E N 0.253 120.489 120.200 0.060 0.000 2.077 136 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 136 E C 2.118 178.731 176.600 0.021 0.000 0.989 136 E CA 1.134 57.549 56.400 0.025 0.000 0.800 136 E CB -0.117 29.581 29.700 -0.003 0.000 0.746 136 E HN 0.243 nan 8.360 nan 0.000 0.452 137 L N 0.750 122.000 121.223 0.045 0.000 2.012 137 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 137 L C 2.188 179.128 176.870 0.116 0.000 1.073 137 L CA 1.584 56.472 54.840 0.081 0.000 0.748 137 L CB -0.568 41.562 42.059 0.118 0.000 0.891 137 L HN 0.098 nan 8.230 nan 0.000 0.431 138 F N 0.539 120.475 119.950 -0.023 0.000 2.065 138 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 138 F C 2.585 178.305 175.800 -0.133 0.000 1.112 138 F CA 2.003 59.926 58.000 -0.128 0.000 1.212 138 F CB -0.467 38.446 39.000 -0.145 0.000 0.975 138 F HN 0.007 nan 8.300 nan 0.000 0.476 139 R N 0.376 120.698 120.500 -0.297 0.000 2.096 139 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 139 R C 2.471 178.565 176.300 -0.344 0.000 1.127 139 R CA 1.674 57.510 56.100 -0.441 0.000 0.968 139 R CB -0.470 29.713 30.300 -0.195 0.000 0.861 139 R HN 0.392 nan 8.270 nan 0.000 0.440 140 K N 0.809 121.093 120.400 -0.193 0.000 2.103 140 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 140 K C 0.984 177.495 176.600 -0.148 0.000 1.052 140 K CA 1.817 58.018 56.287 -0.143 0.000 0.945 140 K CB 0.056 32.512 32.500 -0.073 0.000 0.722 140 K HN -0.038 nan 8.250 nan 0.000 0.443 141 D N 1.306 121.630 120.400 -0.127 0.000 2.117 141 D HA -0.126 4.513 4.640 -0.001 0.000 0.197 141 D C 1.976 178.153 176.300 -0.205 0.000 0.987 141 D CA 0.733 54.681 54.000 -0.087 0.000 0.829 141 D CB -0.059 40.777 40.800 0.060 0.000 0.961 141 D HN 0.171 nan 8.370 nan 0.000 0.460 142 I N 1.037 121.361 120.570 -0.410 0.000 2.226 142 I HA -0.211 3.958 4.170 -0.001 0.000 0.245 142 I C 2.268 178.034 176.117 -0.586 0.000 1.100 142 I CA 0.774 61.736 61.300 -0.563 0.000 1.374 142 I CB -0.871 36.576 38.000 -0.921 0.000 1.057 142 I HN -0.112 nan 8.210 nan 0.000 0.413 143 A N 0.594 123.116 122.820 -0.497 0.000 1.902 143 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 143 A C 2.506 180.001 177.584 -0.148 0.000 1.181 143 A CA 1.935 53.768 52.037 -0.341 0.000 0.623 143 A CB -0.720 18.139 19.000 -0.235 0.000 0.818 143 A HN 0.441 nan 8.150 nan 0.000 0.443 144 A N -0.808 121.938 122.820 -0.123 0.000 1.969 144 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 144 A C 2.007 179.585 177.584 -0.010 0.000 1.169 144 A CA 1.916 53.923 52.037 -0.049 0.000 0.635 144 A CB -0.265 18.712 19.000 -0.040 0.000 0.810 144 A HN 0.341 nan 8.150 nan 0.000 0.445 145 K N -0.738 119.645 120.400 -0.028 0.000 2.057 145 K HA -0.045 4.275 4.320 -0.001 0.000 0.206 145 K C 1.686 178.378 176.600 0.153 0.000 1.050 145 K CA 1.062 57.372 56.287 0.039 0.000 0.935 145 K CB -0.741 31.767 32.500 0.013 0.000 0.715 145 K HN 0.513 nan 8.250 nan 0.000 0.439 146 Y N 1.353 121.657 120.300 0.007 0.000 2.151 146 Y HA -0.220 4.328 4.550 -0.003 0.000 0.284 146 Y C 2.070 177.994 175.900 0.040 0.000 1.166 146 Y CA 1.134 59.272 58.100 0.063 0.000 1.163 146 Y CB -0.498 37.987 38.460 0.041 0.000 0.974 146 Y HN 0.073 nan 8.280 nan 0.000 0.511 147 K N 0.040 120.532 120.400 0.154 0.000 2.057 147 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 147 K C 1.980 178.616 176.600 0.059 0.000 1.050 147 K CA 1.469 57.795 56.287 0.065 0.000 0.935 147 K CB -0.138 32.374 32.500 0.020 0.000 0.715 147 K HN 0.318 nan 8.250 nan 0.000 0.439 148 E N 0.231 120.468 120.200 0.062 0.000 2.204 148 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 148 E C 1.437 178.072 176.600 0.059 0.000 0.990 148 E CA 0.854 57.284 56.400 0.051 0.000 0.821 148 E CB 0.067 29.795 29.700 0.047 0.000 0.750 148 E HN 0.260 nan 8.360 nan 0.000 0.477 149 L N -1.172 120.103 121.223 0.086 0.000 2.567 149 L HA 0.201 4.540 4.340 -0.001 0.000 0.225 149 L C 1.259 178.169 176.870 0.066 0.000 1.119 149 L CA 0.344 55.229 54.840 0.076 0.000 0.871 149 L CB 0.585 42.703 42.059 0.097 0.000 1.036 149 L HN 0.251 nan 8.230 nan 0.000 0.459 150 G N -0.771 108.075 108.800 0.076 0.000 2.154 150 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.186 150 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.186 150 G C -0.419 174.548 174.900 0.110 0.000 1.000 150 G CA -0.458 44.681 45.100 0.065 0.000 0.664 150 G HN 0.164 nan 8.290 nan 0.000 0.513 151 Y N 1.394 121.661 120.300 -0.054 0.000 2.406 151 Y HA 0.457 5.007 4.550 0.002 0.000 0.340 151 Y C 1.213 177.080 175.900 -0.055 0.000 0.975 151 Y CA 0.079 58.113 58.100 -0.110 0.000 1.056 151 Y CB 1.295 39.601 38.460 -0.257 0.000 1.210 151 Y HN 0.693 nan 8.280 nan 0.000 0.448 152 Q N 4.000 123.400 119.800 -0.666 0.000 2.754 152 Q HA -0.189 4.151 4.340 -0.001 0.000 0.478 152 Q C 0.835 176.685 176.000 -0.250 0.000 0.475 152 Q CA 1.830 57.309 55.803 -0.539 0.000 1.020 152 Q CB -1.694 26.563 28.738 -0.801 0.000 1.712 152 Q HN 1.983 nan 8.270 nan 0.000 1.132 153 G N 0.000 108.718 108.800 -0.137 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925