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 1ch3_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPW 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 0.000 176.291 176.300 -0.014 0.000 1.140 0 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 0 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 1 V N 1.966 121.866 119.914 -0.023 0.000 2.638 1 V HA 0.566 4.687 4.120 0.001 0.000 0.306 1 V C -0.809 175.256 176.094 -0.049 0.000 1.052 1 V CA -0.640 61.657 62.300 -0.006 0.000 0.885 1 V CB 1.973 33.800 31.823 0.007 0.000 0.999 1 V HN 0.718 nan 8.190 nan 0.000 0.424 2 L N 3.591 124.768 121.223 -0.078 0.000 2.375 2 L HA 0.555 4.895 4.340 0.001 0.000 0.271 2 L C 0.937 177.736 176.870 -0.118 0.000 1.107 2 L CA 0.717 55.380 54.840 -0.294 0.000 0.806 2 L CB 1.751 43.241 42.059 -0.949 0.000 1.146 2 L HN 0.927 nan 8.230 nan 0.000 0.447 3 S N 0.500 116.124 115.700 -0.127 0.000 2.655 3 S HA 0.185 4.656 4.470 0.001 0.000 0.265 3 S C 0.941 175.586 174.600 0.075 0.000 1.240 3 S CA -0.252 57.946 58.200 -0.002 0.000 0.986 3 S CB 0.911 64.099 63.200 -0.020 0.000 0.985 3 S HN 0.624 nan 8.310 nan 0.000 0.562 4 E N 1.263 121.551 120.200 0.147 0.000 2.110 4 E HA -0.009 4.341 4.350 0.001 0.000 0.193 4 E C 2.034 178.718 176.600 0.140 0.000 0.988 4 E CA 1.824 58.349 56.400 0.208 0.000 0.804 4 E CB -1.183 28.597 29.700 0.134 0.000 0.745 4 E HN 0.846 nan 8.360 nan 0.000 0.458 5 G N 0.207 109.042 108.800 0.059 0.000 2.442 5 G HA2 -0.297 3.663 3.960 0.001 0.000 0.219 5 G HA3 -0.297 3.663 3.960 0.001 0.000 0.219 5 G C 1.426 176.328 174.900 0.003 0.000 1.141 5 G CA 0.906 46.022 45.100 0.027 0.000 0.763 5 G HN 0.363 nan 8.290 nan 0.000 0.554 6 E N -0.429 119.733 120.200 -0.063 0.000 2.072 6 E HA -0.117 4.233 4.350 0.001 0.000 0.191 6 E C 2.220 178.733 176.600 -0.144 0.000 0.985 6 E CA 0.727 57.028 56.400 -0.164 0.000 0.801 6 E CB -0.204 29.318 29.700 -0.297 0.000 0.750 6 E HN 0.714 nan 8.360 nan 0.000 0.452 7 W N 1.308 122.608 121.300 -0.001 0.000 2.342 7 W HA -0.189 4.472 4.660 0.001 0.000 0.297 7 W C 2.547 179.079 176.519 0.021 0.000 1.213 7 W CA 0.270 57.615 57.345 0.001 0.000 1.251 7 W CB 0.020 29.477 29.460 -0.005 0.000 1.136 7 W HN 0.068 nan 8.180 nan 0.000 0.526 8 Q N 0.261 120.205 119.800 0.239 0.000 2.124 8 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 8 Q C 2.224 178.320 176.000 0.161 0.000 0.977 8 Q CA 1.273 57.178 55.803 0.170 0.000 0.850 8 Q CB -0.953 27.846 28.738 0.102 0.000 0.901 8 Q HN 0.461 nan 8.270 nan 0.000 0.429 9 L N -0.389 120.902 121.223 0.114 0.000 2.046 9 L HA -0.169 4.171 4.340 0.001 0.000 0.208 9 L C 2.406 179.392 176.870 0.192 0.000 1.077 9 L CA 0.775 55.689 54.840 0.124 0.000 0.747 9 L CB -0.493 41.593 42.059 0.044 0.000 0.896 9 L HN 0.032 nan 8.230 nan 0.000 0.432 10 V N 0.086 120.103 119.914 0.171 0.000 2.261 10 V HA -0.282 3.838 4.120 0.001 0.000 0.246 10 V C 2.295 178.539 176.094 0.250 0.000 1.047 10 V CA 1.690 64.113 62.300 0.204 0.000 1.015 10 V CB -0.318 31.607 31.823 0.170 0.000 0.642 10 V HN 0.348 nan 8.190 nan 0.000 0.446 11 L N -0.656 120.718 121.223 0.251 0.000 2.291 11 L HA -0.140 4.201 4.340 0.001 0.000 0.214 11 L C 2.480 179.489 176.870 0.232 0.000 1.120 11 L CA 1.417 56.397 54.840 0.233 0.000 0.799 11 L CB -0.697 41.468 42.059 0.178 0.000 0.925 11 L HN 0.483 nan 8.230 nan 0.000 0.446 12 H N -0.614 118.534 119.070 0.130 0.000 2.363 12 H HA -0.134 4.422 4.556 0.000 0.000 0.301 12 H C 2.116 177.481 175.328 0.061 0.000 1.074 12 H CA 1.683 57.783 56.048 0.086 0.000 1.354 12 H CB 0.097 29.902 29.762 0.072 0.000 1.397 12 H HN 0.036 nan 8.280 nan 0.000 0.516 13 V N 0.306 120.249 119.914 0.048 0.000 2.548 13 V HA -0.148 3.973 4.120 0.001 0.000 0.249 13 V C 2.048 178.040 176.094 -0.170 0.000 1.055 13 V CA 1.561 63.796 62.300 -0.108 0.000 1.065 13 V CB -0.566 31.314 31.823 0.096 0.000 0.681 13 V HN 0.705 nan 8.190 nan 0.000 0.462 14 W N 0.418 121.618 121.300 -0.166 0.000 2.374 14 W HA -0.165 4.495 4.660 0.001 0.000 0.288 14 W C 2.257 178.649 176.519 -0.212 0.000 1.218 14 W CA 1.454 58.690 57.345 -0.182 0.000 1.245 14 W CB -0.192 29.215 29.460 -0.088 0.000 1.126 14 W HN 0.415 nan 8.180 nan 0.000 0.545 15 A N 0.809 123.581 122.820 -0.081 0.000 1.972 15 A HA -0.220 4.100 4.320 0.001 0.000 0.219 15 A C 1.971 179.389 177.584 -0.276 0.000 1.169 15 A CA 1.600 53.548 52.037 -0.148 0.000 0.635 15 A CB -0.528 18.423 19.000 -0.083 0.000 0.810 15 A HN 0.096 nan 8.150 nan 0.000 0.446 16 K N -0.335 119.837 120.400 -0.380 0.000 2.062 16 K HA 0.014 4.335 4.320 0.001 0.000 0.205 16 K C 1.972 178.295 176.600 -0.462 0.000 1.051 16 K CA 1.149 57.209 56.287 -0.379 0.000 0.941 16 K CB -1.104 31.099 32.500 -0.496 0.000 0.719 16 K HN 0.325 nan 8.250 nan 0.000 0.440 17 V N 2.266 121.700 119.914 -0.800 0.000 2.324 17 V HA -0.237 3.883 4.120 0.001 0.000 0.250 17 V C 1.994 177.558 176.094 -0.882 0.000 1.060 17 V CA 1.828 63.405 62.300 -1.205 0.000 1.042 17 V CB -0.491 30.428 31.823 -1.505 0.000 0.650 17 V HN 0.396 nan 8.190 nan 0.000 0.450 18 E N -0.162 119.621 120.200 -0.695 0.000 2.409 18 E HA -0.060 4.291 4.350 0.001 0.000 0.198 18 E C 2.151 178.616 176.600 -0.224 0.000 1.024 18 E CA 0.748 56.901 56.400 -0.413 0.000 0.861 18 E CB -0.207 29.318 29.700 -0.292 0.000 0.788 18 E HN 0.634 nan 8.360 nan 0.000 0.521 19 A N 1.390 124.094 122.820 -0.193 0.000 2.067 19 A HA -0.136 4.185 4.320 0.001 0.000 0.219 19 A C 0.940 178.499 177.584 -0.042 0.000 1.158 19 A CA 1.108 53.094 52.037 -0.086 0.000 0.661 19 A CB 0.221 19.191 19.000 -0.049 0.000 0.801 19 A HN 0.122 nan 8.150 nan 0.000 0.452 20 D N -1.481 118.902 120.400 -0.027 0.000 2.586 20 D HA 0.331 4.972 4.640 0.001 0.000 0.254 20 D C 0.577 176.928 176.300 0.084 0.000 1.248 20 D CA -0.270 53.761 54.000 0.052 0.000 0.843 20 D CB 0.481 41.343 40.800 0.103 0.000 1.332 20 D HN -0.132 nan 8.370 nan 0.000 0.523 21 V N 1.898 121.797 119.914 -0.025 0.000 2.307 21 V HA -0.094 4.026 4.120 0.001 0.000 0.245 21 V C 2.567 178.665 176.094 0.005 0.000 1.045 21 V CA 2.047 64.313 62.300 -0.057 0.000 1.024 21 V CB -0.654 31.132 31.823 -0.062 0.000 0.651 21 V HN 0.573 nan 8.190 nan 0.000 0.449 22 A N 0.632 123.457 122.820 0.008 0.000 1.902 22 A HA -0.078 4.242 4.320 0.001 0.000 0.217 22 A C 2.396 179.976 177.584 -0.006 0.000 1.181 22 A CA 1.951 53.991 52.037 0.004 0.000 0.623 22 A CB -1.168 17.833 19.000 0.001 0.000 0.818 22 A HN 0.524 nan 8.150 nan 0.000 0.443 23 G N -1.352 107.443 108.800 -0.009 0.000 2.402 23 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 23 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 23 G C 1.375 176.207 174.900 -0.113 0.000 1.162 23 G CA 1.215 46.272 45.100 -0.071 0.000 0.777 23 G HN 0.681 nan 8.290 nan 0.000 0.539 24 H N 0.171 119.184 119.070 -0.094 0.000 2.357 24 H HA 0.041 4.597 4.556 0.000 0.000 0.301 24 H C 2.827 178.104 175.328 -0.086 0.000 1.082 24 H CA 1.349 57.337 56.048 -0.101 0.000 1.342 24 H CB -0.304 29.367 29.762 -0.153 0.000 1.389 24 H HN 0.350 nan 8.280 nan 0.000 0.511 25 G N -0.024 108.801 108.800 0.041 0.000 2.418 25 G HA2 -0.332 3.628 3.960 0.001 0.000 0.217 25 G HA3 -0.332 3.628 3.960 0.001 0.000 0.217 25 G C 1.598 176.467 174.900 -0.050 0.000 1.158 25 G CA 0.854 45.953 45.100 -0.002 0.000 0.771 25 G HN 0.406 nan 8.290 nan 0.000 0.545 26 Q N -0.106 119.658 119.800 -0.061 0.000 2.050 26 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 26 Q C 2.148 178.084 176.000 -0.108 0.000 0.980 26 Q CA 1.740 57.488 55.803 -0.092 0.000 0.840 26 Q CB -0.096 28.594 28.738 -0.079 0.000 0.898 26 Q HN 0.336 nan 8.270 nan 0.000 0.424 27 D N 0.093 120.436 120.400 -0.096 0.000 2.123 27 D HA -0.157 4.484 4.640 0.001 0.000 0.196 27 D C 1.785 178.037 176.300 -0.080 0.000 0.992 27 D CA 1.075 55.020 54.000 -0.091 0.000 0.833 27 D CB -0.116 40.618 40.800 -0.109 0.000 0.954 27 D HN 0.330 nan 8.370 nan 0.000 0.455 28 I N 0.153 120.684 120.570 -0.065 0.000 2.202 28 I HA -0.194 3.976 4.170 0.001 0.000 0.242 28 I C 2.340 178.360 176.117 -0.160 0.000 1.091 28 I CA 0.610 61.877 61.300 -0.055 0.000 1.368 28 I CB -0.008 37.995 38.000 0.004 0.000 1.058 28 I HN -0.018 nan 8.210 nan 0.000 0.410 29 L N 0.122 121.195 121.223 -0.250 0.000 2.093 29 L HA -0.177 4.163 4.340 0.001 0.000 0.208 29 L C 2.452 178.903 176.870 -0.700 0.000 1.085 29 L CA 1.285 55.787 54.840 -0.564 0.000 0.755 29 L CB -0.305 41.441 42.059 -0.521 0.000 0.904 29 L HN 0.236 nan 8.230 nan 0.000 0.435 30 I N -0.331 120.041 120.570 -0.329 0.000 2.252 30 I HA -0.289 3.882 4.170 0.001 0.000 0.245 30 I C 2.780 178.813 176.117 -0.140 0.000 1.102 30 I CA 0.980 62.179 61.300 -0.168 0.000 1.385 30 I CB -0.216 37.729 38.000 -0.093 0.000 1.064 30 I HN 0.235 nan 8.210 nan 0.000 0.414 31 R N 1.387 121.798 120.500 -0.148 0.000 2.083 31 R HA -0.227 4.113 4.340 0.001 0.000 0.237 31 R C 2.272 178.498 176.300 -0.123 0.000 1.137 31 R CA 1.647 57.667 56.100 -0.133 0.000 0.951 31 R CB -0.622 29.611 30.300 -0.111 0.000 0.851 31 R HN 0.229 nan 8.270 nan 0.000 0.434 32 L N -0.034 121.098 121.223 -0.152 0.000 1.989 32 L HA -0.127 4.213 4.340 0.001 0.000 0.211 32 L C 1.860 178.753 176.870 0.038 0.000 1.071 32 L CA 1.872 56.669 54.840 -0.072 0.000 0.749 32 L CB -0.677 41.268 42.059 -0.190 0.000 0.890 32 L HN 0.190 nan 8.230 nan 0.000 0.431 33 F N 0.032 119.972 119.950 -0.017 0.000 2.186 33 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 33 F C 2.457 178.217 175.800 -0.067 0.000 1.090 33 F CA 0.949 58.928 58.000 -0.035 0.000 1.307 33 F CB -1.047 37.911 39.000 -0.070 0.000 1.019 33 F HN 0.099 nan 8.300 nan 0.000 0.489 34 K N -0.151 120.297 120.400 0.080 0.000 2.025 34 K HA -0.069 4.251 4.320 0.001 0.000 0.207 34 K C 2.192 178.724 176.600 -0.113 0.000 1.049 34 K CA 1.484 57.757 56.287 -0.023 0.000 0.933 34 K CB -0.392 32.072 32.500 -0.060 0.000 0.714 34 K HN 0.141 nan 8.250 nan 0.000 0.438 35 S N -0.164 115.423 115.700 -0.188 0.000 2.406 35 S HA -0.047 4.423 4.470 0.001 0.000 0.228 35 S C 0.421 174.592 174.600 -0.714 0.000 1.020 35 S CA 0.711 58.651 58.200 -0.432 0.000 0.965 35 S CB -0.012 62.910 63.200 -0.463 0.000 0.798 35 S HN 0.321 nan 8.310 nan 0.000 0.488 36 H N -0.449 118.515 119.070 -0.176 0.000 2.538 36 H HA 0.228 4.784 4.556 0.000 0.000 0.239 36 H C -2.540 172.748 175.328 -0.066 0.000 1.401 36 H CA -1.493 54.415 56.048 -0.233 0.000 1.499 36 H CB 0.912 30.357 29.762 -0.529 0.000 1.624 36 H HN 0.134 nan 8.280 nan 0.000 0.524 37 P HA -0.185 nan 4.420 nan 0.000 0.221 37 P C 1.744 179.082 177.300 0.063 0.000 1.145 37 P CA 1.032 64.163 63.100 0.052 0.000 0.795 37 P CB 0.393 32.098 31.700 0.009 0.000 0.775 38 E N 0.084 120.325 120.200 0.069 0.000 2.265 38 E HA -0.167 4.183 4.350 0.001 0.000 0.196 38 E C 1.334 177.981 176.600 0.078 0.000 0.996 38 E CA 1.954 58.411 56.400 0.095 0.000 0.832 38 E CB -1.577 28.213 29.700 0.150 0.000 0.756 38 E HN 0.321 nan 8.360 nan 0.000 0.491 39 T N -0.442 114.124 114.554 0.020 0.000 2.951 39 T HA -0.080 4.270 4.350 0.001 0.000 0.268 39 T C 1.940 176.844 174.700 0.340 0.000 1.073 39 T CA 0.757 62.899 62.100 0.071 0.000 1.134 39 T CB -0.330 68.626 68.868 0.147 0.000 0.884 39 T HN 0.100 nan 8.240 nan 0.000 0.479 40 L N 1.630 122.957 121.223 0.173 0.000 2.191 40 L HA 0.049 4.390 4.340 0.001 0.000 0.212 40 L C 2.338 179.264 176.870 0.093 0.000 1.103 40 L CA 1.573 56.345 54.840 -0.114 0.000 0.769 40 L CB -0.832 41.005 42.059 -0.370 0.000 0.908 40 L HN 0.320 nan 8.230 nan 0.000 0.438 41 E N -0.921 119.353 120.200 0.122 0.000 2.265 41 E HA -0.181 4.170 4.350 0.001 0.000 0.196 41 E C 1.590 178.268 176.600 0.131 0.000 0.996 41 E CA 0.493 56.963 56.400 0.117 0.000 0.832 41 E CB 0.073 29.845 29.700 0.120 0.000 0.756 41 E HN 0.363 nan 8.360 nan 0.000 0.491 42 K N 0.002 120.507 120.400 0.175 0.000 2.432 42 K HA 0.007 4.328 4.320 0.001 0.000 0.196 42 K C -0.105 176.395 176.600 -0.168 0.000 1.038 42 K CA 0.408 56.705 56.287 0.016 0.000 0.986 42 K CB 0.138 32.641 32.500 0.006 0.000 0.782 42 K HN 0.050 nan 8.250 nan 0.000 0.485 43 F N 1.516 121.470 119.950 0.007 0.000 2.293 43 F HA 0.154 4.682 4.527 0.000 0.000 0.370 43 F C 1.004 176.718 175.800 -0.144 0.000 1.090 43 F CA -0.764 57.181 58.000 -0.092 0.000 1.133 43 F CB 1.050 40.043 39.000 -0.012 0.000 1.360 43 F HN -0.160 nan 8.300 nan 0.000 0.489 44 D N 1.208 121.590 120.400 -0.031 0.000 2.218 44 D HA -0.134 4.507 4.640 0.001 0.000 0.204 44 D C 2.239 178.497 176.300 -0.069 0.000 0.976 44 D CA 1.119 55.096 54.000 -0.037 0.000 0.853 44 D CB 0.040 40.805 40.800 -0.058 0.000 0.939 44 D HN 0.477 nan 8.370 nan 0.000 0.481 45 R N -0.775 119.596 120.500 -0.215 0.000 2.096 45 R HA -0.097 4.243 4.340 0.001 0.000 0.235 45 R C 1.115 177.253 176.300 -0.270 0.000 1.127 45 R CA 0.990 56.850 56.100 -0.401 0.000 0.968 45 R CB 0.011 29.786 30.300 -0.875 0.000 0.861 45 R HN 0.179 nan 8.270 nan 0.000 0.440 46 F N -0.964 119.046 119.950 0.101 0.000 2.728 46 F HA 0.259 4.786 4.527 0.000 0.000 0.314 46 F C 1.573 177.281 175.800 -0.153 0.000 1.094 46 F CA -0.544 57.417 58.000 -0.064 0.000 1.217 46 F CB 0.003 38.839 39.000 -0.273 0.000 1.056 46 F HN -0.225 nan 8.300 nan 0.000 0.577 47 K N 0.619 121.093 120.400 0.122 0.000 2.189 47 K HA -0.241 4.080 4.320 0.001 0.000 0.207 47 K C 2.132 178.762 176.600 0.050 0.000 1.046 47 K CA 1.975 58.298 56.287 0.060 0.000 0.928 47 K CB -0.250 32.299 32.500 0.081 0.000 0.720 47 K HN 0.441 nan 8.250 nan 0.000 0.458 48 H N -0.430 118.645 119.070 0.007 0.000 2.548 48 H HA 0.045 4.602 4.556 0.000 0.000 0.268 48 H C 0.177 175.506 175.328 0.002 0.000 0.975 48 H CA 0.041 56.092 56.048 0.006 0.000 1.195 48 H CB -0.453 29.317 29.762 0.013 0.000 1.397 48 H HN 0.071 nan 8.280 nan 0.000 0.572 49 L N 2.014 122.951 121.223 -0.475 0.000 2.418 49 L HA 0.108 4.448 4.340 0.001 0.000 0.274 49 L C 1.153 177.920 176.870 -0.172 0.000 1.135 49 L CA 0.014 54.633 54.840 -0.368 0.000 0.870 49 L CB 1.037 42.873 42.059 -0.371 0.000 1.154 49 L HN 0.096 nan 8.230 nan 0.000 0.462 50 K N 0.829 121.167 120.400 -0.102 0.000 2.244 50 K HA 0.080 4.400 4.320 0.001 0.000 0.200 50 K C 0.617 177.187 176.600 -0.050 0.000 1.052 50 K CA 0.522 56.774 56.287 -0.058 0.000 0.980 50 K CB 0.576 33.059 32.500 -0.028 0.000 0.838 50 K HN 0.786 nan 8.250 nan 0.000 0.481 51 T N -2.615 111.909 114.554 -0.050 0.000 2.916 51 T HA 0.210 4.560 4.350 0.001 0.000 0.292 51 T C 0.784 175.460 174.700 -0.041 0.000 1.064 51 T CA -0.881 61.196 62.100 -0.038 0.000 1.011 51 T CB 2.190 71.041 68.868 -0.028 0.000 1.152 51 T HN 0.086 nan 8.240 nan 0.000 0.510 52 E N 0.614 120.795 120.200 -0.032 0.000 2.118 52 E HA -0.165 4.186 4.350 0.001 0.000 0.195 52 E C 2.203 178.782 176.600 -0.036 0.000 0.992 52 E CA 1.478 57.859 56.400 -0.031 0.000 0.804 52 E CB -0.549 29.133 29.700 -0.030 0.000 0.741 52 E HN 0.770 nan 8.360 nan 0.000 0.458 53 A N 0.929 123.730 122.820 -0.032 0.000 1.908 53 A HA -0.247 4.073 4.320 0.001 0.000 0.218 53 A C 1.974 179.540 177.584 -0.031 0.000 1.181 53 A CA 1.791 53.811 52.037 -0.029 0.000 0.627 53 A CB -0.540 18.447 19.000 -0.022 0.000 0.818 53 A HN 0.357 nan 8.150 nan 0.000 0.445 54 E N -0.851 119.327 120.200 -0.037 0.000 2.106 54 E HA -0.142 4.209 4.350 0.001 0.000 0.192 54 E C 2.111 178.673 176.600 -0.063 0.000 0.984 54 E CA 1.251 57.626 56.400 -0.043 0.000 0.806 54 E CB -0.220 29.446 29.700 -0.057 0.000 0.750 54 E HN 0.671 nan 8.360 nan 0.000 0.458 55 M N 0.460 120.015 119.600 -0.074 0.000 2.086 55 M HA -0.183 4.298 4.480 0.001 0.000 0.261 55 M C 2.083 178.338 176.300 -0.075 0.000 1.067 55 M CA 1.530 56.778 55.300 -0.087 0.000 1.116 55 M CB -0.195 32.373 32.600 -0.053 0.000 1.348 55 M HN -0.076 nan 8.290 nan 0.000 0.407 56 K N 0.265 120.632 120.400 -0.056 0.000 2.209 56 K HA -0.068 4.253 4.320 0.001 0.000 0.204 56 K C 1.784 178.360 176.600 -0.039 0.000 1.048 56 K CA 1.322 57.579 56.287 -0.050 0.000 0.940 56 K CB -0.198 32.275 32.500 -0.044 0.000 0.729 56 K HN 0.303 nan 8.250 nan 0.000 0.451 57 A N 0.960 123.762 122.820 -0.030 0.000 2.251 57 A HA 0.019 4.339 4.320 0.001 0.000 0.209 57 A C 0.927 178.510 177.584 -0.001 0.000 1.187 57 A CA -0.015 52.014 52.037 -0.013 0.000 0.823 57 A CB 0.157 19.154 19.000 -0.005 0.000 0.846 57 A HN 0.135 nan 8.150 nan 0.000 0.486 58 S N 0.029 115.721 115.700 -0.013 0.000 2.448 58 S HA 0.243 4.713 4.470 0.001 0.000 0.279 58 S C 0.909 175.520 174.600 0.019 0.000 1.195 58 S CA -0.363 57.845 58.200 0.014 0.000 1.051 58 S CB 0.654 63.849 63.200 -0.008 0.000 0.948 58 S HN 0.333 nan 8.310 nan 0.000 0.493 59 E N 3.820 124.049 120.200 0.049 0.000 2.110 59 E HA -0.088 4.262 4.350 0.001 0.000 0.193 59 E C 1.242 177.896 176.600 0.090 0.000 0.988 59 E CA 1.306 57.739 56.400 0.055 0.000 0.804 59 E CB -0.182 29.553 29.700 0.058 0.000 0.745 59 E HN 0.851 nan 8.360 nan 0.000 0.458 60 D N -0.623 119.862 120.400 0.141 0.000 2.117 60 D HA -0.115 4.525 4.640 0.001 0.000 0.198 60 D C 1.814 178.278 176.300 0.273 0.000 0.982 60 D CA 0.492 54.640 54.000 0.247 0.000 0.828 60 D CB -0.063 40.955 40.800 0.364 0.000 0.967 60 D HN 0.121 nan 8.370 nan 0.000 0.464 61 L N 0.833 122.080 121.223 0.039 0.000 2.093 61 L HA -0.131 4.209 4.340 0.001 0.000 0.208 61 L C 2.033 178.858 176.870 -0.075 0.000 1.085 61 L CA 1.623 56.265 54.840 -0.330 0.000 0.755 61 L CB -0.606 41.124 42.059 -0.548 0.000 0.904 61 L HN 0.061 nan 8.230 nan 0.000 0.435 62 K N 0.033 120.422 120.400 -0.018 0.000 2.097 62 K HA -0.228 4.093 4.320 0.001 0.000 0.205 62 K C 2.234 178.866 176.600 0.053 0.000 1.050 62 K CA 1.221 57.509 56.287 0.002 0.000 0.938 62 K CB -0.065 32.435 32.500 0.000 0.000 0.718 62 K HN 0.157 nan 8.250 nan 0.000 0.442 63 K N -0.120 120.342 120.400 0.103 0.000 2.057 63 K HA -0.223 4.097 4.320 0.001 0.000 0.207 63 K C 2.082 178.793 176.600 0.184 0.000 1.049 63 K CA 1.789 58.155 56.287 0.133 0.000 0.931 63 K CB -0.218 32.372 32.500 0.150 0.000 0.714 63 K HN 0.290 nan 8.250 nan 0.000 0.440 64 H N -0.330 118.838 119.070 0.164 0.000 2.389 64 H HA -0.018 4.538 4.556 0.000 0.000 0.299 64 H C 1.815 177.233 175.328 0.150 0.000 1.081 64 H CA 1.990 58.165 56.048 0.213 0.000 1.345 64 H CB -0.446 29.544 29.762 0.380 0.000 1.393 64 H HN 0.348 nan 8.280 nan 0.000 0.520 65 G N -0.287 108.528 108.800 0.026 0.000 2.442 65 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 65 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 65 G C 1.814 176.701 174.900 -0.021 0.000 1.141 65 G CA 1.129 46.207 45.100 -0.036 0.000 0.763 65 G HN 0.380 nan 8.290 nan 0.000 0.554 66 V N 0.846 120.765 119.914 0.008 0.000 2.343 66 V HA -0.178 3.943 4.120 0.001 0.000 0.247 66 V C 3.133 179.243 176.094 0.028 0.000 1.051 66 V CA 2.318 64.631 62.300 0.023 0.000 1.036 66 V CB -0.915 30.930 31.823 0.036 0.000 0.654 66 V HN 0.375 nan 8.190 nan 0.000 0.451 67 T N 0.051 114.613 114.554 0.013 0.000 2.708 67 T HA -0.171 4.179 4.350 0.001 0.000 0.266 67 T C 1.963 176.672 174.700 0.015 0.000 1.037 67 T CA 1.718 63.833 62.100 0.025 0.000 1.146 67 T CB -0.237 68.655 68.868 0.040 0.000 0.865 67 T HN 0.273 nan 8.240 nan 0.000 0.435 68 V N 1.452 121.318 119.914 -0.080 0.000 2.295 68 V HA -0.116 4.005 4.120 0.001 0.000 0.246 68 V C 2.482 178.629 176.094 0.089 0.000 1.049 68 V CA 1.550 63.862 62.300 0.019 0.000 1.024 68 V CB -0.593 31.224 31.823 -0.009 0.000 0.648 68 V HN 0.443 nan 8.190 nan 0.000 0.447 69 L N -0.574 120.706 121.223 0.095 0.000 2.156 69 L HA -0.109 4.231 4.340 0.001 0.000 0.208 69 L C 2.599 179.610 176.870 0.235 0.000 1.095 69 L CA 1.546 56.505 54.840 0.199 0.000 0.770 69 L CB -0.904 41.238 42.059 0.139 0.000 0.914 69 L HN 0.383 nan 8.230 nan 0.000 0.439 70 T N 0.223 114.861 114.554 0.140 0.000 2.746 70 T HA -0.181 4.169 4.350 0.001 0.000 0.267 70 T C 2.015 176.774 174.700 0.098 0.000 1.039 70 T CA 1.418 63.594 62.100 0.126 0.000 1.142 70 T CB -0.170 68.752 68.868 0.090 0.000 0.866 70 T HN 0.443 nan 8.240 nan 0.000 0.444 71 A N 1.040 123.914 122.820 0.090 0.000 1.930 71 A HA 0.044 4.364 4.320 0.001 0.000 0.217 71 A C 2.229 179.775 177.584 -0.062 0.000 1.175 71 A CA 1.097 53.171 52.037 0.062 0.000 0.627 71 A CB -0.703 18.391 19.000 0.156 0.000 0.815 71 A HN 0.397 nan 8.150 nan 0.000 0.443 72 L N 0.126 121.291 121.223 -0.097 0.000 2.056 72 L HA 0.035 4.375 4.340 0.001 0.000 0.207 72 L C 2.399 179.013 176.870 -0.427 0.000 1.078 72 L CA 2.224 56.867 54.840 -0.328 0.000 0.749 72 L CB -1.109 40.793 42.059 -0.262 0.000 0.901 72 L HN 0.295 nan 8.230 nan 0.000 0.433 73 G N -0.914 107.762 108.800 -0.207 0.000 2.440 73 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 73 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 73 G C 1.591 176.359 174.900 -0.220 0.000 1.154 73 G CA 0.886 45.830 45.100 -0.260 0.000 0.767 73 G HN 0.635 nan 8.290 nan 0.000 0.552 74 A N 0.458 123.211 122.820 -0.111 0.000 1.930 74 A HA 0.114 4.434 4.320 0.001 0.000 0.217 74 A C 2.396 179.896 177.584 -0.140 0.000 1.175 74 A CA 1.181 53.167 52.037 -0.085 0.000 0.627 74 A CB -0.280 18.705 19.000 -0.025 0.000 0.815 74 A HN 0.385 nan 8.150 nan 0.000 0.443 75 I N -0.378 120.064 120.570 -0.212 0.000 2.202 75 I HA -0.229 3.942 4.170 0.001 0.000 0.242 75 I C 2.309 178.284 176.117 -0.237 0.000 1.091 75 I CA 1.005 62.169 61.300 -0.226 0.000 1.368 75 I CB -0.278 37.487 38.000 -0.392 0.000 1.058 75 I HN 0.273 nan 8.210 nan 0.000 0.410 76 L N 0.420 121.429 121.223 -0.357 0.000 2.079 76 L HA -0.221 4.119 4.340 0.001 0.000 0.210 76 L C 2.242 178.917 176.870 -0.326 0.000 1.081 76 L CA 1.469 56.125 54.840 -0.307 0.000 0.752 76 L CB -0.530 41.227 42.059 -0.503 0.000 0.896 76 L HN 0.192 nan 8.230 nan 0.000 0.433 77 K N -0.433 119.798 120.400 -0.282 0.000 2.504 77 K HA -0.070 4.250 4.320 0.001 0.000 0.195 77 K C 1.691 178.138 176.600 -0.256 0.000 1.036 77 K CA 0.346 56.496 56.287 -0.228 0.000 0.984 77 K CB 0.150 32.571 32.500 -0.131 0.000 0.788 77 K HN 0.063 nan 8.250 nan 0.000 0.488 78 K N 0.925 121.173 120.400 -0.252 0.000 2.432 78 K HA 0.002 4.322 4.320 0.001 0.000 0.196 78 K C -0.011 176.365 176.600 -0.373 0.000 1.038 78 K CA 0.417 56.579 56.287 -0.208 0.000 0.986 78 K CB 0.074 32.526 32.500 -0.081 0.000 0.782 78 K HN 0.064 nan 8.250 nan 0.000 0.485 79 K N -0.049 119.863 120.400 -0.814 0.000 3.156 79 K HA -0.254 4.066 4.320 0.001 0.000 0.266 79 K C 0.646 176.644 176.600 -1.003 0.000 0.966 79 K CA 0.309 55.558 56.287 -1.731 0.000 0.719 79 K CB -1.890 29.797 32.500 -1.357 0.000 1.333 79 K HN 0.496 nan 8.250 nan 0.000 0.468 80 G N -0.499 107.973 108.800 -0.545 0.000 2.217 80 G HA2 -0.313 3.647 3.960 0.001 0.000 0.246 80 G HA3 -0.313 3.647 3.960 0.001 0.000 0.246 80 G C -0.148 174.273 174.900 -0.798 0.000 0.990 80 G CA 0.374 45.215 45.100 -0.431 0.000 0.627 80 G HN 0.597 nan 8.290 nan 0.000 0.522 81 H N 1.033 119.877 119.070 -0.377 0.000 2.553 81 H HA 0.457 5.014 4.556 0.001 0.000 0.222 81 H C 1.308 176.529 175.328 -0.179 0.000 1.779 81 H CA 0.316 56.202 56.048 -0.269 0.000 1.241 81 H CB -0.379 29.276 29.762 -0.177 0.000 1.647 81 H HN 0.755 nan 8.280 nan 0.000 0.523 82 H N -0.978 118.095 119.070 0.005 0.000 2.674 82 H HA 0.162 4.718 4.556 0.000 0.000 0.274 82 H C 0.450 175.792 175.328 0.023 0.000 1.121 82 H CA -0.143 55.904 56.048 -0.001 0.000 1.132 82 H CB 0.539 30.284 29.762 -0.028 0.000 1.606 82 H HN 0.278 nan 8.280 nan 0.000 0.558 83 E N 2.461 122.773 120.200 0.187 0.000 2.086 83 E HA -0.199 4.152 4.350 0.001 0.000 0.200 83 E C 2.439 179.116 176.600 0.129 0.000 1.012 83 E CA 1.977 58.471 56.400 0.156 0.000 0.812 83 E CB -0.223 29.528 29.700 0.086 0.000 0.743 83 E HN 0.608 nan 8.360 nan 0.000 0.453 84 A N 0.641 123.523 122.820 0.104 0.000 1.930 84 A HA -0.175 4.145 4.320 0.001 0.000 0.217 84 A C 1.918 179.565 177.584 0.105 0.000 1.175 84 A CA 1.553 53.644 52.037 0.090 0.000 0.627 84 A CB -0.371 18.669 19.000 0.066 0.000 0.815 84 A HN 0.129 nan 8.150 nan 0.000 0.443 85 E N -0.550 119.716 120.200 0.110 0.000 2.107 85 E HA -0.063 4.288 4.350 0.001 0.000 0.191 85 E C 1.714 178.400 176.600 0.143 0.000 0.982 85 E CA 0.584 57.050 56.400 0.110 0.000 0.809 85 E CB -0.255 29.488 29.700 0.072 0.000 0.756 85 E HN 0.424 nan 8.360 nan 0.000 0.459 86 L N 0.662 121.963 121.223 0.129 0.000 2.217 86 L HA -0.065 4.275 4.340 0.001 0.000 0.211 86 L C 1.758 178.758 176.870 0.215 0.000 1.107 86 L CA 1.530 56.449 54.840 0.132 0.000 0.783 86 L CB -0.171 41.923 42.059 0.057 0.000 0.919 86 L HN -0.039 nan 8.230 nan 0.000 0.442 87 K N -0.263 120.242 120.400 0.175 0.000 2.002 87 K HA -0.112 4.208 4.320 0.001 0.000 0.209 87 K C -0.531 176.183 176.600 0.189 0.000 1.048 87 K CA 1.845 58.231 56.287 0.164 0.000 0.930 87 K CB -1.095 31.476 32.500 0.118 0.000 0.714 87 K HN 0.296 nan 8.250 nan 0.000 0.438 88 P HA -0.171 nan 4.420 nan 0.000 0.221 88 P C 0.885 178.330 177.300 0.242 0.000 1.150 88 P CA 0.950 64.153 63.100 0.173 0.000 0.800 88 P CB -0.074 31.716 31.700 0.149 0.000 0.787 89 W N 1.709 123.095 121.300 0.144 0.000 2.355 89 W HA -0.085 4.574 4.660 -0.001 0.000 0.309 89 W C 2.474 179.150 176.519 0.261 0.000 1.206 89 W CA 2.399 59.870 57.345 0.209 0.000 1.284 89 W CB -0.717 28.826 29.460 0.138 0.000 1.145 89 W HN -0.062 nan 8.180 nan 0.000 0.502 90 A N -0.105 123.064 122.820 0.581 0.000 1.902 90 A HA -0.283 4.038 4.320 0.001 0.000 0.217 90 A C 1.980 179.715 177.584 0.251 0.000 1.181 90 A CA 1.954 54.296 52.037 0.508 0.000 0.623 90 A CB -1.198 18.054 19.000 0.420 0.000 0.818 90 A HN 0.572 nan 8.150 nan 0.000 0.443 91 Q N 0.282 120.170 119.800 0.147 0.000 2.050 91 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 91 Q C 2.299 178.229 176.000 -0.117 0.000 0.980 91 Q CA 2.463 58.275 55.803 0.015 0.000 0.840 91 Q CB -0.219 28.528 28.738 0.015 0.000 0.898 91 Q HN 0.774 nan 8.270 nan 0.000 0.424 92 S N -0.983 114.634 115.700 -0.138 0.000 2.387 92 S HA -0.169 4.302 4.470 0.001 0.000 0.226 92 S C 1.526 175.778 174.600 -0.580 0.000 1.026 92 S CA 1.266 59.238 58.200 -0.380 0.000 0.972 92 S CB -0.532 62.484 63.200 -0.308 0.000 0.814 92 S HN 0.541 nan 8.310 nan 0.000 0.477 93 H N 1.398 120.213 119.070 -0.426 0.000 2.462 93 H HA 0.389 4.945 4.556 0.000 0.000 0.292 93 H C 2.339 177.411 175.328 -0.427 0.000 1.049 93 H CA 1.194 57.020 56.048 -0.370 0.000 1.334 93 H CB -0.293 29.039 29.762 -0.717 0.000 1.404 93 H HN 0.601 nan 8.280 nan 0.000 0.544 94 A N -0.600 121.972 122.820 -0.413 0.000 1.861 94 A HA -0.087 4.233 4.320 0.001 0.000 0.212 94 A C 2.355 179.408 177.584 -0.885 0.000 1.199 94 A CA 1.706 53.161 52.037 -0.969 0.000 0.613 94 A CB -0.585 17.977 19.000 -0.730 0.000 0.846 94 A HN 0.450 nan 8.150 nan 0.000 0.446 95 T N -2.894 111.345 114.554 -0.525 0.000 3.015 95 T HA 0.082 4.432 4.350 0.001 0.000 0.250 95 T C 1.785 176.250 174.700 -0.391 0.000 1.057 95 T CA 1.416 63.267 62.100 -0.414 0.000 1.066 95 T CB 0.041 68.752 68.868 -0.261 0.000 0.959 95 T HN 0.221 nan 8.240 nan 0.000 0.488 96 K N 0.588 120.694 120.400 -0.491 0.000 2.121 96 K HA 0.134 4.454 4.320 0.001 0.000 0.203 96 K C 1.946 178.240 176.600 -0.509 0.000 1.041 96 K CA 1.253 57.227 56.287 -0.521 0.000 0.969 96 K CB -0.461 31.645 32.500 -0.658 0.000 0.799 96 K HN 0.421 nan 8.250 nan 0.000 0.456 97 H N 0.415 119.257 119.070 -0.379 0.000 2.562 97 H HA 0.246 4.802 4.556 0.000 0.000 0.267 97 H C -0.151 174.992 175.328 -0.309 0.000 0.959 97 H CA 0.349 56.179 56.048 -0.364 0.000 1.204 97 H CB 0.257 29.728 29.762 -0.485 0.000 1.430 97 H HN 0.004 nan 8.280 nan 0.000 0.545 98 K N 0.892 121.105 120.400 -0.311 0.000 3.939 98 K HA -0.111 4.210 4.320 0.001 0.000 0.281 98 K C -1.188 175.331 176.600 -0.136 0.000 0.981 98 K CA 0.096 56.150 56.287 -0.388 0.000 0.833 98 K CB -1.205 31.164 32.500 -0.218 0.000 1.501 98 K HN 0.177 nan 8.250 nan 0.000 0.445 99 I N 2.531 123.059 120.570 -0.069 0.000 2.307 99 I HA 0.248 4.418 4.170 0.001 0.000 0.289 99 I C -1.791 174.501 176.117 0.292 0.000 1.021 99 I CA -2.808 58.581 61.300 0.150 0.000 1.224 99 I CB 0.535 38.716 38.000 0.301 0.000 1.376 99 I HN 0.091 nan 8.210 nan 0.000 0.470 100 P HA 0.181 nan 4.420 nan 0.000 0.272 100 P C 1.243 178.598 177.300 0.091 0.000 1.223 100 P CA -0.390 62.729 63.100 0.032 0.000 0.784 100 P CB 1.480 32.999 31.700 -0.302 0.000 0.923 101 I N 1.157 121.801 120.570 0.122 0.000 2.315 101 I HA -0.253 3.917 4.170 0.001 0.000 0.251 101 I C 2.172 178.253 176.117 -0.060 0.000 1.125 101 I CA 1.832 63.152 61.300 0.033 0.000 1.392 101 I CB -1.248 36.738 38.000 -0.023 0.000 1.065 101 I HN 0.469 nan 8.210 nan 0.000 0.424 102 K N 1.126 121.440 120.400 -0.143 0.000 2.063 102 K HA -0.220 4.100 4.320 0.001 0.000 0.208 102 K C 2.065 178.369 176.600 -0.493 0.000 1.048 102 K CA 1.710 57.805 56.287 -0.319 0.000 0.928 102 K CB -0.445 31.883 32.500 -0.288 0.000 0.713 102 K HN 0.164 nan 8.250 nan 0.000 0.442 103 Y N 0.621 120.688 120.300 -0.388 0.000 2.373 103 Y HA 0.009 4.560 4.550 0.000 0.000 0.293 103 Y C 1.892 177.789 175.900 -0.005 0.000 1.129 103 Y CA 0.524 58.510 58.100 -0.189 0.000 1.226 103 Y CB -0.425 38.100 38.460 0.108 0.000 1.000 103 Y HN 0.005 nan 8.280 nan 0.000 0.549 104 L N -0.608 120.718 121.223 0.173 0.000 2.156 104 L HA -0.150 4.190 4.340 0.001 0.000 0.208 104 L C 2.136 179.068 176.870 0.103 0.000 1.095 104 L CA 1.114 56.059 54.840 0.174 0.000 0.770 104 L CB -0.389 41.741 42.059 0.118 0.000 0.914 104 L HN 0.150 nan 8.230 nan 0.000 0.439 105 E N -0.192 120.001 120.200 -0.011 0.000 2.072 105 E HA -0.180 4.170 4.350 0.001 0.000 0.191 105 E C 2.126 178.809 176.600 0.139 0.000 0.985 105 E CA 1.118 57.526 56.400 0.014 0.000 0.801 105 E CB -0.015 29.639 29.700 -0.076 0.000 0.750 105 E HN 0.294 nan 8.360 nan 0.000 0.452 106 F N 0.565 120.524 119.950 0.016 0.000 2.134 106 F HA -0.124 4.403 4.527 0.000 0.000 0.299 106 F C 2.260 178.091 175.800 0.051 0.000 1.097 106 F CA 0.595 58.543 58.000 -0.087 0.000 1.264 106 F CB -0.701 38.081 39.000 -0.364 0.000 1.001 106 F HN 0.044 nan 8.300 nan 0.000 0.479 107 I N -0.980 119.758 120.570 0.279 0.000 2.546 107 I HA -0.227 3.943 4.170 0.001 0.000 0.255 107 I C 2.198 178.429 176.117 0.189 0.000 1.163 107 I CA 0.734 62.166 61.300 0.220 0.000 1.457 107 I CB -0.198 37.944 38.000 0.237 0.000 1.092 107 I HN -0.020 nan 8.210 nan 0.000 0.434 108 S N 0.486 116.299 115.700 0.189 0.000 2.356 108 S HA -0.272 4.199 4.470 0.001 0.000 0.223 108 S C 1.856 176.560 174.600 0.173 0.000 1.032 108 S CA 1.803 60.102 58.200 0.165 0.000 1.005 108 S CB -0.316 62.971 63.200 0.145 0.000 0.867 108 S HN 0.587 nan 8.310 nan 0.000 0.449 109 E N 1.345 121.660 120.200 0.192 0.000 2.077 109 E HA -0.155 4.195 4.350 0.001 0.000 0.193 109 E C 2.095 178.809 176.600 0.190 0.000 0.989 109 E CA 1.068 57.586 56.400 0.196 0.000 0.800 109 E CB -0.269 29.566 29.700 0.226 0.000 0.746 109 E HN 0.467 nan 8.360 nan 0.000 0.452 110 A N 1.029 123.951 122.820 0.169 0.000 1.930 110 A HA -0.123 4.198 4.320 0.001 0.000 0.217 110 A C 2.164 179.838 177.584 0.150 0.000 1.175 110 A CA 1.201 53.315 52.037 0.129 0.000 0.627 110 A CB -0.537 18.509 19.000 0.077 0.000 0.815 110 A HN 0.340 nan 8.150 nan 0.000 0.443 111 I N -0.420 120.239 120.570 0.148 0.000 2.179 111 I HA -0.257 3.913 4.170 0.001 0.000 0.242 111 I C 2.279 178.475 176.117 0.131 0.000 1.088 111 I CA 1.373 62.757 61.300 0.141 0.000 1.357 111 I CB -0.278 37.814 38.000 0.154 0.000 1.051 111 I HN 0.289 nan 8.210 nan 0.000 0.409 112 I N -0.110 120.571 120.570 0.185 0.000 2.226 112 I HA -0.349 3.822 4.170 0.001 0.000 0.245 112 I C 2.619 178.870 176.117 0.223 0.000 1.100 112 I CA 1.587 63.035 61.300 0.246 0.000 1.374 112 I CB -0.532 37.651 38.000 0.304 0.000 1.057 112 I HN 0.298 nan 8.210 nan 0.000 0.413 113 H N 0.442 119.586 119.070 0.123 0.000 2.321 113 H HA -0.153 4.403 4.556 0.000 0.000 0.300 113 H C 2.179 177.562 175.328 0.091 0.000 1.087 113 H CA 2.150 58.266 56.048 0.112 0.000 1.319 113 H CB -0.020 29.785 29.762 0.072 0.000 1.379 113 H HN 0.039 nan 8.280 nan 0.000 0.501 114 V N 0.766 120.775 119.914 0.158 0.000 2.358 114 V HA -0.229 3.891 4.120 0.001 0.000 0.246 114 V C 2.635 178.702 176.094 -0.044 0.000 1.047 114 V CA 1.689 64.020 62.300 0.051 0.000 1.035 114 V CB -0.538 31.327 31.823 0.070 0.000 0.658 114 V HN 0.440 nan 8.190 nan 0.000 0.452 115 L N -0.360 120.796 121.223 -0.112 0.000 2.046 115 L HA -0.222 4.118 4.340 0.001 0.000 0.208 115 L C 2.593 179.287 176.870 -0.293 0.000 1.077 115 L CA 2.244 56.898 54.840 -0.310 0.000 0.747 115 L CB -0.906 40.570 42.059 -0.972 0.000 0.896 115 L HN 0.482 nan 8.230 nan 0.000 0.432 116 H N -0.548 118.375 119.070 -0.244 0.000 2.387 116 H HA -0.168 4.389 4.556 0.001 0.000 0.299 116 H C 2.509 177.810 175.328 -0.046 0.000 1.090 116 H CA 1.765 57.858 56.048 0.075 0.000 1.332 116 H CB 0.146 30.012 29.762 0.173 0.000 1.386 116 H HN 0.184 nan 8.280 nan 0.000 0.516 117 S N -0.378 115.224 115.700 -0.164 0.000 2.387 117 S HA -0.052 4.419 4.470 0.001 0.000 0.226 117 S C 2.050 176.500 174.600 -0.250 0.000 1.026 117 S CA 0.984 59.039 58.200 -0.242 0.000 0.972 117 S CB -0.043 63.015 63.200 -0.236 0.000 0.814 117 S HN 0.530 nan 8.310 nan 0.000 0.477 118 R N -0.800 119.527 120.500 -0.289 0.000 2.223 118 R HA 0.189 4.529 4.340 0.001 0.000 0.198 118 R C 0.258 176.170 176.300 -0.645 0.000 0.984 118 R CA 0.521 56.333 56.100 -0.480 0.000 1.018 118 R CB 0.137 30.064 30.300 -0.622 0.000 0.945 118 R HN 0.485 nan 8.270 nan 0.000 0.479 119 H N -0.008 119.007 119.070 -0.092 0.000 2.624 119 H HA 0.182 4.738 4.556 0.000 0.000 0.233 119 H C -1.952 173.385 175.328 0.015 0.000 1.376 119 H CA -1.656 54.368 56.048 -0.040 0.000 1.137 119 H CB 1.014 30.748 29.762 -0.047 0.000 1.867 119 H HN 0.067 nan 8.280 nan 0.000 0.547 120 P HA -0.115 nan 4.420 nan 0.000 0.216 120 P C 1.742 179.095 177.300 0.088 0.000 1.150 120 P CA 1.242 64.343 63.100 0.001 0.000 0.837 120 P CB 0.047 31.682 31.700 -0.108 0.000 0.786 121 G N -0.480 108.373 108.800 0.089 0.000 2.511 121 G HA2 -0.132 3.828 3.960 0.001 0.000 0.217 121 G HA3 -0.132 3.828 3.960 0.001 0.000 0.217 121 G C 1.364 176.352 174.900 0.148 0.000 1.133 121 G CA 0.224 45.383 45.100 0.098 0.000 0.792 121 G HN 0.251 nan 8.290 nan 0.000 0.539 122 N N -0.549 118.274 118.700 0.205 0.000 2.214 122 N HA 0.154 4.895 4.740 0.001 0.000 0.214 122 N C -0.853 174.863 175.510 0.342 0.000 1.132 122 N CA -0.211 52.992 53.050 0.256 0.000 0.856 122 N CB 0.705 39.313 38.487 0.203 0.000 1.020 122 N HN 0.216 nan 8.380 nan 0.000 0.509 123 F N 0.920 120.936 119.950 0.110 0.000 2.566 123 F HA 0.441 4.968 4.527 0.000 0.000 0.347 123 F C 0.796 176.668 175.800 0.121 0.000 1.515 123 F CA -0.947 57.124 58.000 0.119 0.000 1.103 123 F CB 0.134 39.221 39.000 0.146 0.000 1.385 123 F HN -0.178 nan 8.300 nan 0.000 0.560 124 G N 0.458 109.277 108.800 0.031 0.000 2.553 124 G HA2 0.386 4.347 3.960 0.001 0.000 0.278 124 G HA3 0.386 4.347 3.960 0.001 0.000 0.278 124 G C 1.047 175.865 174.900 -0.136 0.000 1.349 124 G CA -0.013 45.080 45.100 -0.012 0.000 1.037 124 G HN 0.508 nan 8.290 nan 0.000 0.508 125 A N -0.633 122.133 122.820 -0.090 0.000 1.908 125 A HA -0.076 4.244 4.320 0.001 0.000 0.218 125 A C 2.011 179.505 177.584 -0.151 0.000 1.181 125 A CA 2.282 54.249 52.037 -0.118 0.000 0.627 125 A CB -0.509 18.451 19.000 -0.065 0.000 0.818 125 A HN 0.520 nan 8.150 nan 0.000 0.445 126 D N -0.027 120.304 120.400 -0.114 0.000 2.117 126 D HA -0.026 4.614 4.640 0.001 0.000 0.198 126 D C 2.211 178.425 176.300 -0.144 0.000 0.982 126 D CA 1.528 55.464 54.000 -0.108 0.000 0.828 126 D CB -0.439 40.319 40.800 -0.070 0.000 0.967 126 D HN 0.426 nan 8.370 nan 0.000 0.464 127 A N 0.631 123.348 122.820 -0.171 0.000 1.969 127 A HA -0.200 4.120 4.320 0.001 0.000 0.218 127 A C 2.124 179.464 177.584 -0.406 0.000 1.169 127 A CA 1.553 53.481 52.037 -0.182 0.000 0.635 127 A CB -0.586 18.373 19.000 -0.068 0.000 0.810 127 A HN 0.235 nan 8.150 nan 0.000 0.445 128 Q N -0.528 118.838 119.800 -0.725 0.000 2.079 128 Q HA -0.086 4.254 4.340 0.001 0.000 0.200 128 Q C 2.035 177.868 176.000 -0.278 0.000 0.974 128 Q CA 1.512 56.841 55.803 -0.791 0.000 0.840 128 Q CB -0.510 27.800 28.738 -0.713 0.000 0.898 128 Q HN 0.558 nan 8.270 nan 0.000 0.430 129 G N 0.303 108.974 108.800 -0.214 0.000 2.418 129 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 129 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 129 G C 1.436 176.262 174.900 -0.123 0.000 1.158 129 G CA 0.870 45.892 45.100 -0.131 0.000 0.771 129 G HN 0.494 nan 8.290 nan 0.000 0.545 130 A N 0.152 122.890 122.820 -0.137 0.000 1.898 130 A HA 0.050 4.371 4.320 0.001 0.000 0.216 130 A C 2.306 179.813 177.584 -0.129 0.000 1.181 130 A CA 2.170 54.116 52.037 -0.152 0.000 0.620 130 A CB -0.344 18.576 19.000 -0.134 0.000 0.819 130 A HN 0.382 nan 8.150 nan 0.000 0.442 131 M N 0.524 120.106 119.600 -0.030 0.000 2.117 131 M HA -0.114 4.367 4.480 0.001 0.000 0.262 131 M C 1.689 178.009 176.300 0.034 0.000 1.065 131 M CA 2.129 57.470 55.300 0.067 0.000 1.114 131 M CB -0.844 31.941 32.600 0.308 0.000 1.361 131 M HN 0.511 nan 8.290 nan 0.000 0.408 132 N N 0.012 118.724 118.700 0.020 0.000 2.084 132 N HA -0.221 4.519 4.740 0.001 0.000 0.190 132 N C 1.722 177.216 175.510 -0.026 0.000 1.030 132 N CA 1.875 54.934 53.050 0.015 0.000 0.849 132 N CB -0.223 38.266 38.487 0.003 0.000 1.012 132 N HN 0.478 nan 8.380 nan 0.000 0.423 133 K N -0.446 119.907 120.400 -0.078 0.000 2.097 133 K HA -0.021 4.300 4.320 0.001 0.000 0.206 133 K C 1.841 178.361 176.600 -0.133 0.000 1.049 133 K CA 1.173 57.393 56.287 -0.112 0.000 0.933 133 K CB -0.248 32.154 32.500 -0.162 0.000 0.717 133 K HN 0.264 nan 8.250 nan 0.000 0.442 134 A N 1.028 123.739 122.820 -0.181 0.000 1.898 134 A HA -0.103 4.217 4.320 0.001 0.000 0.216 134 A C 2.050 179.631 177.584 -0.004 0.000 1.181 134 A CA 1.211 53.154 52.037 -0.157 0.000 0.620 134 A CB -0.524 18.365 19.000 -0.186 0.000 0.819 134 A HN 0.304 nan 8.150 nan 0.000 0.442 135 L N -0.757 120.470 121.223 0.006 0.000 2.109 135 L HA -0.149 4.191 4.340 0.001 0.000 0.207 135 L C 2.550 179.482 176.870 0.102 0.000 1.086 135 L CA 1.234 56.119 54.840 0.074 0.000 0.760 135 L CB -0.584 41.517 42.059 0.071 0.000 0.910 135 L HN 0.468 nan 8.230 nan 0.000 0.437 136 E N 0.200 120.425 120.200 0.041 0.000 2.077 136 E HA -0.266 4.085 4.350 0.001 0.000 0.193 136 E C 2.119 178.728 176.600 0.015 0.000 0.989 136 E CA 1.183 57.592 56.400 0.015 0.000 0.800 136 E CB -0.215 29.480 29.700 -0.007 0.000 0.746 136 E HN 0.256 nan 8.360 nan 0.000 0.452 137 L N 0.896 122.140 121.223 0.036 0.000 1.990 137 L HA -0.212 4.128 4.340 0.001 0.000 0.213 137 L C 2.213 179.150 176.870 0.112 0.000 1.072 137 L CA 1.687 56.574 54.840 0.077 0.000 0.755 137 L CB -0.700 41.432 42.059 0.121 0.000 0.889 137 L HN 0.064 nan 8.230 nan 0.000 0.432 138 F N 0.742 120.648 119.950 -0.072 0.000 2.065 138 F HA -0.257 4.271 4.527 0.002 0.000 0.298 138 F C 2.594 178.257 175.800 -0.228 0.000 1.112 138 F CA 2.052 59.916 58.000 -0.227 0.000 1.212 138 F CB -0.448 38.383 39.000 -0.282 0.000 0.975 138 F HN 0.083 nan 8.300 nan 0.000 0.476 139 R N 0.199 120.533 120.500 -0.277 0.000 2.096 139 R HA -0.186 4.154 4.340 0.001 0.000 0.235 139 R C 2.329 178.464 176.300 -0.276 0.000 1.127 139 R CA 1.610 57.494 56.100 -0.359 0.000 0.968 139 R CB -0.540 29.661 30.300 -0.165 0.000 0.861 139 R HN 0.334 nan 8.270 nan 0.000 0.440 140 K N 1.079 121.384 120.400 -0.158 0.000 2.026 140 K HA -0.175 4.146 4.320 0.001 0.000 0.208 140 K C 1.353 177.883 176.600 -0.117 0.000 1.048 140 K CA 1.995 58.218 56.287 -0.106 0.000 0.929 140 K CB 0.014 32.486 32.500 -0.047 0.000 0.713 140 K HN -0.032 nan 8.250 nan 0.000 0.439 141 D N 0.641 120.972 120.400 -0.114 0.000 2.144 141 D HA -0.124 4.517 4.640 0.001 0.000 0.200 141 D C 1.863 178.054 176.300 -0.183 0.000 0.978 141 D CA 0.807 54.758 54.000 -0.081 0.000 0.833 141 D CB 0.001 40.824 40.800 0.038 0.000 0.961 141 D HN 0.213 nan 8.370 nan 0.000 0.470 142 I N 0.959 121.299 120.570 -0.383 0.000 2.315 142 I HA -0.134 4.036 4.170 0.001 0.000 0.248 142 I C 2.368 178.221 176.117 -0.441 0.000 1.117 142 I CA 0.533 61.545 61.300 -0.479 0.000 1.404 142 I CB -1.139 36.393 38.000 -0.781 0.000 1.071 142 I HN -0.118 nan 8.210 nan 0.000 0.419 143 A N 0.975 123.597 122.820 -0.330 0.000 1.902 143 A HA -0.136 4.184 4.320 0.001 0.000 0.217 143 A C 2.557 180.120 177.584 -0.036 0.000 1.181 143 A CA 1.971 53.905 52.037 -0.171 0.000 0.623 143 A CB -0.674 18.257 19.000 -0.115 0.000 0.818 143 A HN 0.406 nan 8.150 nan 0.000 0.443 144 A N -0.895 121.899 122.820 -0.043 0.000 1.930 144 A HA -0.080 4.240 4.320 0.001 0.000 0.217 144 A C 2.120 179.734 177.584 0.051 0.000 1.175 144 A CA 1.688 53.730 52.037 0.008 0.000 0.627 144 A CB -0.287 18.712 19.000 -0.000 0.000 0.815 144 A HN 0.297 nan 8.150 nan 0.000 0.443 145 K N -0.991 119.439 120.400 0.050 0.000 2.057 145 K HA -0.079 4.241 4.320 0.001 0.000 0.206 145 K C 1.803 178.547 176.600 0.240 0.000 1.050 145 K CA 1.056 57.414 56.287 0.119 0.000 0.935 145 K CB -0.635 31.933 32.500 0.112 0.000 0.715 145 K HN 0.545 nan 8.250 nan 0.000 0.439 146 Y N 1.691 122.044 120.300 0.087 0.000 2.114 146 Y HA -0.262 4.287 4.550 -0.001 0.000 0.282 146 Y C 2.481 178.439 175.900 0.096 0.000 1.165 146 Y CA 1.465 59.647 58.100 0.136 0.000 1.148 146 Y CB -0.624 37.932 38.460 0.161 0.000 0.972 146 Y HN 0.127 nan 8.280 nan 0.000 0.504 147 K N 0.361 120.889 120.400 0.212 0.000 2.026 147 K HA -0.177 4.143 4.320 0.001 0.000 0.208 147 K C 1.942 178.593 176.600 0.085 0.000 1.048 147 K CA 1.747 58.098 56.287 0.106 0.000 0.929 147 K CB -0.184 32.355 32.500 0.066 0.000 0.713 147 K HN 0.290 nan 8.250 nan 0.000 0.439 148 E N 0.342 120.597 120.200 0.092 0.000 2.118 148 E HA -0.179 4.172 4.350 0.001 0.000 0.195 148 E C 1.871 178.512 176.600 0.068 0.000 0.992 148 E CA 1.164 57.607 56.400 0.070 0.000 0.804 148 E CB -0.009 29.734 29.700 0.072 0.000 0.741 148 E HN 0.380 nan 8.360 nan 0.000 0.458 149 L N -0.854 120.425 121.223 0.093 0.000 2.492 149 L HA 0.078 4.418 4.340 0.001 0.000 0.223 149 L C 1.336 178.237 176.870 0.052 0.000 1.132 149 L CA 0.490 55.373 54.840 0.070 0.000 0.850 149 L CB 0.217 42.330 42.059 0.089 0.000 0.966 149 L HN 0.296 nan 8.230 nan 0.000 0.454 150 G N -1.075 107.765 108.800 0.066 0.000 2.131 150 G HA2 -0.356 3.604 3.960 0.001 0.000 0.223 150 G HA3 -0.356 3.604 3.960 0.001 0.000 0.223 150 G C 0.271 175.214 174.900 0.073 0.000 0.990 150 G CA 0.302 45.431 45.100 0.048 0.000 0.671 150 G HN 0.298 nan 8.290 nan 0.000 0.521 151 Y N 0.215 120.463 120.300 -0.086 0.000 2.472 151 Y HA 0.358 4.910 4.550 0.004 0.000 0.288 151 Y C 1.481 177.317 175.900 -0.107 0.000 1.154 151 Y CA 1.322 59.324 58.100 -0.163 0.000 1.238 151 Y CB -0.022 38.219 38.460 -0.366 0.000 1.287 151 Y HN 0.383 nan 8.280 nan 0.000 0.524 152 Q N 1.873 121.602 119.800 -0.117 0.000 2.386 152 Q HA -0.113 4.227 4.340 0.001 0.000 0.371 152 Q C -0.498 175.281 176.000 -0.368 0.000 1.309 152 Q CA 0.965 56.711 55.803 -0.096 0.000 1.175 152 Q CB -1.198 27.523 28.738 -0.028 0.000 1.352 152 Q HN 0.640 nan 8.270 nan 0.000 0.326 153 G N 0.000 108.371 108.800 -0.715 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 44.644 45.100 -0.760 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925