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 3ix4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MALVDGFLEL ERSSGKLEWS AILQKMASDL GFSKILFGLL PKDSQDYENA DATA SEQUENCE FIVGNYPAAW REHYDRAGYA RVDPTVSHCT QSVLPIFWEP SIYQTRKQHE DATA SEQUENCE FFEEASAAGL VYGLTMPLHG ARGELGALSL SVEAENRAEA NRFMESVLPT DATA SEQUENCE LWMLKDYALQ SGAGLAFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 A N 1.472 124.301 122.820 0.015 0.000 1.948 2 A HA -0.132 4.184 4.320 -0.006 0.000 0.220 2 A C 1.736 179.308 177.584 -0.020 0.000 1.177 2 A CA 2.123 54.156 52.037 -0.008 0.000 0.636 2 A CB -0.353 18.642 19.000 -0.009 0.000 0.815 2 A HN 0.826 nan 8.150 nan 0.000 0.449 3 L N 0.278 121.509 121.223 0.013 0.000 2.043 3 L HA -0.167 4.170 4.340 -0.006 0.000 0.212 3 L C 2.166 179.042 176.870 0.010 0.000 1.075 3 L CA 2.644 57.500 54.840 0.027 0.000 0.752 3 L CB -0.257 41.852 42.059 0.083 0.000 0.891 3 L HN 0.471 nan 8.230 nan 0.000 0.432 4 V N -4.877 115.070 119.914 0.055 0.000 3.578 4 V HA 0.151 4.267 4.120 -0.006 0.000 0.290 4 V C 1.750 177.789 176.094 -0.090 0.000 1.376 4 V CA 0.678 63.038 62.300 0.100 0.000 1.083 4 V CB -0.380 31.614 31.823 0.284 0.000 0.911 4 V HN 0.389 nan 8.190 nan 0.000 0.433 5 D N 2.479 122.811 120.400 -0.114 0.000 2.149 5 D HA -0.080 4.557 4.640 -0.006 0.000 0.198 5 D C 2.203 178.386 176.300 -0.194 0.000 0.990 5 D CA 2.055 55.986 54.000 -0.115 0.000 0.839 5 D CB -0.333 40.417 40.800 -0.083 0.000 0.948 5 D HN 0.441 nan 8.370 nan 0.000 0.460 6 G N -0.607 107.988 108.800 -0.342 0.000 2.440 6 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.218 6 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.218 6 G C 1.203 175.871 174.900 -0.388 0.000 1.154 6 G CA 0.704 45.556 45.100 -0.412 0.000 0.767 6 G HN 0.298 nan 8.290 nan 0.000 0.552 7 F N 0.388 120.168 119.950 -0.284 0.000 2.451 7 F HA 0.158 4.681 4.527 -0.007 0.000 0.299 7 F C 2.342 177.956 175.800 -0.310 0.000 1.101 7 F CA -0.167 57.577 58.000 -0.426 0.000 1.436 7 F CB -0.219 38.154 39.000 -1.045 0.000 1.074 7 F HN 0.018 nan 8.300 nan 0.000 0.553 8 L N 0.051 121.229 121.223 -0.076 0.000 2.275 8 L HA -0.145 4.192 4.340 -0.006 0.000 0.215 8 L C 2.251 179.130 176.870 0.015 0.000 1.119 8 L CA 1.396 56.232 54.840 -0.006 0.000 0.790 8 L CB -0.888 41.168 42.059 -0.005 0.000 0.919 8 L HN 0.276 nan 8.230 nan 0.000 0.443 9 E N 0.006 120.195 120.200 -0.018 0.000 2.268 9 E HA -0.181 4.165 4.350 -0.006 0.000 0.195 9 E C 2.282 178.890 176.600 0.014 0.000 0.995 9 E CA 0.354 56.747 56.400 -0.012 0.000 0.836 9 E CB 0.157 29.828 29.700 -0.048 0.000 0.763 9 E HN 0.472 nan 8.360 nan 0.000 0.491 10 L N 0.644 121.882 121.223 0.026 0.000 2.275 10 L HA -0.118 4.218 4.340 -0.006 0.000 0.215 10 L C 2.187 179.219 176.870 0.270 0.000 1.119 10 L CA 0.769 55.654 54.840 0.075 0.000 0.790 10 L CB -0.024 42.082 42.059 0.079 0.000 0.919 10 L HN 0.060 nan 8.230 nan 0.000 0.443 11 E N -0.500 119.812 120.200 0.187 0.000 2.400 11 E HA 0.020 4.367 4.350 -0.006 0.000 0.195 11 E C 1.710 178.381 176.600 0.118 0.000 1.012 11 E CA 0.147 56.645 56.400 0.164 0.000 0.875 11 E CB 0.344 30.125 29.700 0.136 0.000 0.859 11 E HN 0.278 nan 8.360 nan 0.000 0.498 12 R N 1.270 121.828 120.500 0.097 0.000 2.310 12 R HA 0.069 4.405 4.340 -0.006 0.000 0.202 12 R C 1.022 177.366 176.300 0.074 0.000 0.933 12 R CA 0.028 56.169 56.100 0.067 0.000 1.054 12 R CB 0.020 30.346 30.300 0.042 0.000 0.985 12 R HN 0.017 nan 8.270 nan 0.000 0.489 13 S N 0.440 116.210 115.700 0.117 0.000 2.617 13 S HA 0.223 4.689 4.470 -0.006 0.000 0.269 13 S C 0.244 174.906 174.600 0.102 0.000 1.292 13 S CA -0.541 57.735 58.200 0.126 0.000 1.010 13 S CB 1.627 64.959 63.200 0.221 0.000 0.944 13 S HN 0.153 nan 8.310 nan 0.000 0.536 14 S N 0.779 116.529 115.700 0.083 0.000 2.653 14 S HA 0.725 5.191 4.470 -0.006 0.000 0.272 14 S C 0.282 174.917 174.600 0.059 0.000 1.221 14 S CA -0.252 57.982 58.200 0.056 0.000 1.149 14 S CB -0.061 63.162 63.200 0.038 0.000 1.029 14 S HN 2.190 nan 8.310 nan 0.000 0.481 15 G N 2.294 111.127 108.800 0.056 0.000 2.619 15 G HA2 -0.127 3.830 3.960 -0.006 0.000 0.686 15 G HA3 -0.127 3.830 3.960 -0.006 0.000 0.686 15 G C 0.081 175.043 174.900 0.104 0.000 1.256 15 G CA -0.274 44.859 45.100 0.055 0.000 0.826 15 G HN 0.643 nan 8.290 nan 0.000 0.619 16 K N -0.363 120.094 120.400 0.096 0.000 2.097 16 K HA 0.013 4.330 4.320 -0.006 0.000 0.205 16 K C 2.478 179.178 176.600 0.168 0.000 1.050 16 K CA 1.465 57.842 56.287 0.150 0.000 0.938 16 K CB -0.176 32.394 32.500 0.116 0.000 0.718 16 K HN 0.440 nan 8.250 nan 0.000 0.442 17 L N 1.596 122.882 121.223 0.106 0.000 2.017 17 L HA -0.190 4.146 4.340 -0.006 0.000 0.208 17 L C 2.103 179.028 176.870 0.093 0.000 1.073 17 L CA 1.977 56.866 54.840 0.082 0.000 0.745 17 L CB -0.744 41.346 42.059 0.052 0.000 0.894 17 L HN 0.371 nan 8.230 nan 0.000 0.432 18 E N -1.140 119.121 120.200 0.102 0.000 2.072 18 E HA -0.293 4.054 4.350 -0.006 0.000 0.191 18 E C 2.051 178.717 176.600 0.109 0.000 0.985 18 E CA 1.556 58.007 56.400 0.085 0.000 0.801 18 E CB -0.376 29.371 29.700 0.079 0.000 0.750 18 E HN 0.594 nan 8.360 nan 0.000 0.452 19 W N 1.532 122.824 121.300 -0.013 0.000 2.335 19 W HA -0.264 4.392 4.660 -0.007 0.000 0.311 19 W C 2.775 179.268 176.519 -0.043 0.000 1.213 19 W CA 2.765 60.093 57.345 -0.028 0.000 1.274 19 W CB -0.463 28.982 29.460 -0.025 0.000 1.148 19 W HN 0.152 nan 8.180 nan 0.000 0.498 20 S N 0.243 116.062 115.700 0.199 0.000 2.368 20 S HA -0.210 4.256 4.470 -0.006 0.000 0.225 20 S C 2.000 176.560 174.600 -0.067 0.000 1.030 20 S CA 1.716 59.943 58.200 0.045 0.000 0.999 20 S CB -1.203 62.053 63.200 0.093 0.000 0.844 20 S HN 0.305 nan 8.310 nan 0.000 0.459 21 A N 1.870 124.672 122.820 -0.031 0.000 1.902 21 A HA 0.089 4.405 4.320 -0.006 0.000 0.217 21 A C 2.253 179.782 177.584 -0.093 0.000 1.181 21 A CA 1.494 53.505 52.037 -0.042 0.000 0.623 21 A CB -0.855 18.137 19.000 -0.013 0.000 0.818 21 A HN 0.610 nan 8.150 nan 0.000 0.443 22 I N -0.992 119.491 120.570 -0.146 0.000 2.179 22 I HA -0.225 3.942 4.170 -0.006 0.000 0.242 22 I C 2.419 178.383 176.117 -0.255 0.000 1.088 22 I CA 1.166 62.351 61.300 -0.192 0.000 1.357 22 I CB -0.287 37.578 38.000 -0.225 0.000 1.051 22 I HN 0.366 nan 8.210 nan 0.000 0.409 23 L N 0.555 121.526 121.223 -0.420 0.000 2.017 23 L HA -0.234 4.103 4.340 -0.006 0.000 0.208 23 L C 2.513 179.268 176.870 -0.192 0.000 1.073 23 L CA 1.875 56.463 54.840 -0.420 0.000 0.745 23 L CB -0.718 40.906 42.059 -0.725 0.000 0.894 23 L HN 0.226 nan 8.230 nan 0.000 0.432 24 Q N -0.689 119.028 119.800 -0.138 0.000 2.096 24 Q HA -0.287 4.050 4.340 -0.006 0.000 0.204 24 Q C 2.271 178.263 176.000 -0.013 0.000 0.982 24 Q CA 2.113 57.890 55.803 -0.042 0.000 0.850 24 Q CB -0.177 28.550 28.738 -0.017 0.000 0.901 24 Q HN 0.492 nan 8.270 nan 0.000 0.422 25 K N 0.485 120.863 120.400 -0.037 0.000 2.057 25 K HA -0.107 4.210 4.320 -0.006 0.000 0.206 25 K C 2.041 178.641 176.600 -0.001 0.000 1.050 25 K CA 1.068 57.345 56.287 -0.017 0.000 0.935 25 K CB 0.030 32.510 32.500 -0.034 0.000 0.715 25 K HN 0.121 nan 8.250 nan 0.000 0.439 26 M N 0.298 119.884 119.600 -0.022 0.000 2.108 26 M HA -0.196 4.281 4.480 -0.006 0.000 0.261 26 M C 2.332 178.685 176.300 0.089 0.000 1.066 26 M CA 1.847 57.153 55.300 0.011 0.000 1.107 26 M CB -0.323 32.278 32.600 0.001 0.000 1.356 26 M HN 0.322 nan 8.290 nan 0.000 0.406 27 A N -0.827 122.048 122.820 0.092 0.000 1.873 27 A HA -0.167 4.150 4.320 -0.006 0.000 0.215 27 A C 2.245 179.990 177.584 0.267 0.000 1.186 27 A CA 2.159 54.312 52.037 0.194 0.000 0.616 27 A CB -0.950 18.113 19.000 0.105 0.000 0.823 27 A HN 0.463 nan 8.150 nan 0.000 0.442 28 S N -0.202 115.590 115.700 0.154 0.000 2.356 28 S HA -0.197 4.270 4.470 -0.006 0.000 0.223 28 S C 1.673 176.330 174.600 0.095 0.000 1.032 28 S CA 1.769 60.040 58.200 0.118 0.000 1.005 28 S CB -0.567 62.673 63.200 0.066 0.000 0.867 28 S HN 0.542 nan 8.310 nan 0.000 0.449 29 D N 0.895 121.342 120.400 0.078 0.000 2.182 29 D HA -0.073 4.563 4.640 -0.006 0.000 0.201 29 D C 1.704 178.061 176.300 0.095 0.000 0.986 29 D CA 0.695 54.730 54.000 0.059 0.000 0.847 29 D CB -0.396 40.421 40.800 0.029 0.000 0.942 29 D HN 0.350 nan 8.370 nan 0.000 0.467 30 L N -0.888 120.437 121.223 0.169 0.000 2.395 30 L HA 0.180 4.516 4.340 -0.006 0.000 0.218 30 L C 1.534 178.569 176.870 0.274 0.000 1.130 30 L CA 1.500 56.478 54.840 0.231 0.000 0.826 30 L CB 0.122 42.388 42.059 0.344 0.000 0.941 30 L HN 0.217 nan 8.230 nan 0.000 0.451 31 G N -2.912 106.002 108.800 0.189 0.000 2.227 31 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.168 31 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.168 31 G C 0.231 174.948 174.900 -0.304 0.000 1.006 31 G CA -0.182 44.878 45.100 -0.066 0.000 0.684 31 G HN 0.169 nan 8.290 nan 0.000 0.489 32 F N 1.717 121.749 119.950 0.137 0.000 2.378 32 F HA 0.529 5.052 4.527 -0.007 0.000 0.319 32 F C 1.846 177.661 175.800 0.025 0.000 1.155 32 F CA 0.425 58.477 58.000 0.087 0.000 1.157 32 F CB 1.511 40.601 39.000 0.150 0.000 1.252 32 F HN 0.131 nan 8.300 nan 0.000 0.550 33 S N 0.023 115.859 115.700 0.227 0.000 2.431 33 S HA 0.259 4.726 4.470 -0.006 0.000 0.210 33 S C 0.155 174.855 174.600 0.167 0.000 1.013 33 S CA 0.037 58.317 58.200 0.133 0.000 0.920 33 S CB 0.073 63.319 63.200 0.077 0.000 0.882 33 S HN 0.335 nan 8.310 nan 0.000 0.567 34 K N 1.741 122.267 120.400 0.210 0.000 2.208 34 K HA 0.684 5.001 4.320 -0.006 0.000 0.247 34 K C -0.427 176.383 176.600 0.350 0.000 0.953 34 K CA -0.721 55.728 56.287 0.270 0.000 0.837 34 K CB 1.879 34.544 32.500 0.276 0.000 1.131 34 K HN 0.688 nan 8.250 nan 0.000 0.431 35 I N -1.616 119.139 120.570 0.309 0.000 2.865 35 I HA 0.621 4.788 4.170 -0.006 0.000 0.302 35 I C -1.329 174.729 176.117 -0.098 0.000 1.140 35 I CA -1.299 60.100 61.300 0.165 0.000 1.021 35 I CB 2.339 40.373 38.000 0.058 0.000 1.233 35 I HN 0.465 nan 8.210 nan 0.000 0.427 36 L N 4.539 125.590 121.223 -0.286 0.000 2.439 36 L HA 0.563 4.900 4.340 -0.006 0.000 0.270 36 L C -1.927 174.889 176.870 -0.090 0.000 0.972 36 L CA -0.508 54.073 54.840 -0.433 0.000 0.836 36 L CB 1.817 43.230 42.059 -1.076 0.000 1.255 36 L HN 0.728 nan 8.230 nan 0.000 0.404 37 F N 4.608 124.494 119.950 -0.106 0.000 2.388 37 F HA 0.788 5.312 4.527 -0.007 0.000 0.358 37 F C 0.258 176.067 175.800 0.015 0.000 1.122 37 F CA -0.312 57.701 58.000 0.022 0.000 1.056 37 F CB 1.351 40.459 39.000 0.180 0.000 1.155 37 F HN 0.447 nan 8.300 nan 0.000 0.461 38 G N 6.533 115.122 108.800 -0.352 0.000 2.513 38 G HA2 0.631 4.588 3.960 -0.006 0.000 0.317 38 G HA3 0.631 4.588 3.960 -0.006 0.000 0.317 38 G C -2.428 172.305 174.900 -0.278 0.000 1.277 38 G CA -0.681 44.306 45.100 -0.189 0.000 0.955 38 G HN 0.663 nan 8.290 nan 0.000 0.484 39 L N 1.422 122.654 121.223 0.014 0.000 2.455 39 L HA 0.685 5.022 4.340 -0.006 0.000 0.264 39 L C -1.021 176.006 176.870 0.261 0.000 0.968 39 L CA -0.558 54.331 54.840 0.082 0.000 0.827 39 L CB 2.061 44.211 42.059 0.151 0.000 1.317 39 L HN 0.477 nan 8.230 nan 0.000 0.407 40 L N 5.677 127.006 121.223 0.176 0.000 2.333 40 L HA 0.729 5.065 4.340 -0.006 0.000 0.269 40 L C -2.214 174.604 176.870 -0.086 0.000 1.010 40 L CA -1.754 53.153 54.840 0.111 0.000 0.818 40 L CB 2.421 44.411 42.059 -0.114 0.000 1.306 40 L HN 0.467 nan 8.230 nan 0.000 0.430 41 P HA 0.084 nan 4.420 nan 0.000 0.278 41 P C -1.154 175.921 177.300 -0.375 0.000 1.266 41 P CA -0.741 61.878 63.100 -0.801 0.000 0.807 41 P CB 0.671 31.779 31.700 -0.987 0.000 1.094 42 K N 0.994 121.205 120.400 -0.315 0.000 2.543 42 K HA -0.150 4.167 4.320 -0.006 0.000 0.279 42 K C 0.053 176.561 176.600 -0.154 0.000 1.001 42 K CA 0.964 57.142 56.287 -0.181 0.000 1.088 42 K CB -0.491 31.920 32.500 -0.148 0.000 0.863 42 K HN 0.426 nan 8.250 nan 0.000 0.488 43 D N 0.437 120.770 120.400 -0.111 0.000 2.792 43 D HA -0.177 4.460 4.640 -0.006 0.000 0.192 43 D C -0.331 175.906 176.300 -0.105 0.000 1.007 43 D CA 1.304 55.249 54.000 -0.091 0.000 1.020 43 D CB -1.004 39.748 40.800 -0.080 0.000 1.089 43 D HN 0.484 nan 8.370 nan 0.000 0.438 44 S N -0.162 115.453 115.700 -0.143 0.000 2.565 44 S HA 0.287 4.753 4.470 -0.006 0.000 0.274 44 S C 0.585 175.051 174.600 -0.223 0.000 1.309 44 S CA 0.011 58.113 58.200 -0.163 0.000 1.043 44 S CB 1.634 64.729 63.200 -0.176 0.000 0.939 44 S HN 0.204 nan 8.310 nan 0.000 0.504 45 Q N 2.346 122.015 119.800 -0.217 0.000 2.135 45 Q HA 0.137 4.474 4.340 -0.006 0.000 0.231 45 Q C -0.935 174.871 176.000 -0.323 0.000 0.817 45 Q CA -0.105 55.515 55.803 -0.305 0.000 1.073 45 Q CB 0.376 29.075 28.738 -0.065 0.000 1.176 45 Q HN 0.680 nan 8.270 nan 0.000 0.478 46 D N -0.014 120.217 120.400 -0.281 0.000 2.741 46 D HA 0.032 4.668 4.640 -0.006 0.000 0.233 46 D C 0.372 176.612 176.300 -0.100 0.000 1.160 46 D CA -0.196 53.732 54.000 -0.120 0.000 1.003 46 D CB -0.323 40.439 40.800 -0.064 0.000 1.064 46 D HN 0.235 nan 8.370 nan 0.000 0.503 47 Y N 0.519 120.841 120.300 0.036 0.000 2.256 47 Y HA -0.139 4.408 4.550 -0.006 0.000 0.288 47 Y C 2.044 177.976 175.900 0.054 0.000 1.155 47 Y CA 0.986 59.117 58.100 0.052 0.000 1.203 47 Y CB 0.012 38.520 38.460 0.080 0.000 0.980 47 Y HN 0.303 nan 8.280 nan 0.000 0.530 48 E N -0.339 119.972 120.200 0.185 0.000 2.478 48 E HA -0.094 4.253 4.350 -0.006 0.000 0.198 48 E C 0.468 177.111 176.600 0.072 0.000 1.046 48 E CA 0.450 56.918 56.400 0.115 0.000 0.870 48 E CB -0.019 29.727 29.700 0.078 0.000 0.818 48 E HN 0.492 nan 8.360 nan 0.000 0.527 49 N N 0.107 118.846 118.700 0.064 0.000 2.365 49 N HA 0.157 4.893 4.740 -0.006 0.000 0.257 49 N C -0.552 175.002 175.510 0.074 0.000 1.287 49 N CA -0.015 53.068 53.050 0.054 0.000 0.882 49 N CB 1.162 39.675 38.487 0.043 0.000 1.250 49 N HN -0.027 nan 8.380 nan 0.000 0.507 50 A N 0.605 123.471 122.820 0.077 0.000 2.406 50 A HA 0.229 4.546 4.320 -0.006 0.000 0.243 50 A C -0.171 177.496 177.584 0.137 0.000 1.082 50 A CA -0.246 51.858 52.037 0.111 0.000 0.786 50 A CB 0.054 19.108 19.000 0.091 0.000 1.029 50 A HN 0.306 nan 8.150 nan 0.000 0.495 51 F N 1.420 121.387 119.950 0.028 0.000 2.471 51 F HA 0.535 5.059 4.527 -0.006 0.000 0.365 51 F C -0.403 175.415 175.800 0.031 0.000 1.095 51 F CA -0.145 57.842 58.000 -0.022 0.000 1.174 51 F CB -0.014 38.892 39.000 -0.158 0.000 1.105 51 F HN 0.316 nan 8.300 nan 0.000 0.535 52 I N 6.545 126.852 120.570 -0.439 0.000 2.545 52 I HA 0.462 4.628 4.170 -0.006 0.000 0.292 52 I C -1.124 174.765 176.117 -0.379 0.000 1.040 52 I CA -0.893 60.235 61.300 -0.287 0.000 1.068 52 I CB 2.081 39.992 38.000 -0.150 0.000 1.251 52 I HN 0.276 nan 8.210 nan 0.000 0.424 53 V N 4.629 124.458 119.914 -0.142 0.000 2.789 53 V HA 0.999 5.116 4.120 -0.006 0.000 0.311 53 V C 0.193 176.295 176.094 0.013 0.000 1.073 53 V CA -0.098 62.177 62.300 -0.042 0.000 0.921 53 V CB 1.610 33.533 31.823 0.166 0.000 1.009 53 V HN 1.048 nan 8.190 nan 0.000 0.426 54 G N 4.013 112.814 108.800 0.001 0.000 2.340 54 G HA2 0.080 4.037 3.960 -0.006 0.000 0.282 54 G HA3 0.080 4.037 3.960 -0.006 0.000 0.282 54 G C -0.817 174.114 174.900 0.052 0.000 1.312 54 G CA -0.090 45.017 45.100 0.011 0.000 0.942 54 G HN 1.002 nan 8.290 nan 0.000 0.495 55 N N -0.975 117.794 118.700 0.116 0.000 2.351 55 N HA 0.198 4.935 4.740 -0.006 0.000 0.254 55 N C -0.237 175.446 175.510 0.288 0.000 1.241 55 N CA -0.560 52.588 53.050 0.162 0.000 0.883 55 N CB -0.059 38.501 38.487 0.122 0.000 1.202 55 N HN 0.630 nan 8.380 nan 0.000 0.512 56 Y N 1.309 121.682 120.300 0.121 0.000 2.712 56 Y HA 0.086 4.632 4.550 -0.006 0.000 0.333 56 Y C -1.422 174.576 175.900 0.163 0.000 1.225 56 Y CA -1.828 56.375 58.100 0.172 0.000 1.499 56 Y CB 0.374 38.983 38.460 0.249 0.000 1.288 56 Y HN -0.021 nan 8.280 nan 0.000 0.575 57 P HA -0.123 nan 4.420 nan 0.000 0.260 57 P C -0.123 177.328 177.300 0.252 0.000 1.172 57 P CA 0.529 63.752 63.100 0.205 0.000 0.760 57 P CB 0.790 32.581 31.700 0.151 0.000 0.773 58 A N 4.756 127.678 122.820 0.171 0.000 1.940 58 A HA -0.186 4.131 4.320 -0.006 0.000 0.219 58 A C 2.127 179.799 177.584 0.148 0.000 1.176 58 A CA 2.068 54.189 52.037 0.140 0.000 0.631 58 A CB -1.382 17.672 19.000 0.091 0.000 0.814 58 A HN 0.547 nan 8.150 nan 0.000 0.446 59 A N -1.383 121.530 122.820 0.156 0.000 1.972 59 A HA -0.165 4.151 4.320 -0.006 0.000 0.219 59 A C 2.073 179.809 177.584 0.254 0.000 1.169 59 A CA 1.248 53.379 52.037 0.157 0.000 0.635 59 A CB -0.834 18.239 19.000 0.122 0.000 0.810 59 A HN 0.885 nan 8.150 nan 0.000 0.446 60 W N 0.818 122.190 121.300 0.120 0.000 2.379 60 W HA -0.176 4.481 4.660 -0.006 0.000 0.307 60 W C 2.173 178.844 176.519 0.254 0.000 1.200 60 W CA 1.487 58.938 57.345 0.178 0.000 1.297 60 W CB -0.216 29.296 29.460 0.087 0.000 1.140 60 W HN 0.307 nan 8.180 nan 0.000 0.507 61 R N 0.394 120.919 120.500 0.042 0.000 2.096 61 R HA -0.181 4.156 4.340 -0.006 0.000 0.235 61 R C 2.129 178.404 176.300 -0.041 0.000 1.127 61 R CA 2.071 58.130 56.100 -0.069 0.000 0.968 61 R CB -0.531 29.798 30.300 0.047 0.000 0.861 61 R HN 0.295 nan 8.270 nan 0.000 0.440 62 E N -0.706 119.512 120.200 0.029 0.000 2.077 62 E HA -0.230 4.116 4.350 -0.006 0.000 0.193 62 E C 1.897 178.519 176.600 0.036 0.000 0.989 62 E CA 1.294 57.717 56.400 0.037 0.000 0.800 62 E CB -0.148 29.588 29.700 0.060 0.000 0.746 62 E HN 0.362 nan 8.360 nan 0.000 0.452 63 H N -0.109 118.914 119.070 -0.078 0.000 2.321 63 H HA -0.184 4.369 4.556 -0.006 0.000 0.300 63 H C 1.807 176.976 175.328 -0.266 0.000 1.087 63 H CA 1.822 57.795 56.048 -0.126 0.000 1.319 63 H CB -0.495 29.264 29.762 -0.006 0.000 1.379 63 H HN 0.254 nan 8.280 nan 0.000 0.501 64 Y N 1.015 120.954 120.300 -0.603 0.000 2.114 64 Y HA -0.271 4.276 4.550 -0.006 0.000 0.282 64 Y C 2.062 177.743 175.900 -0.366 0.000 1.165 64 Y CA 2.092 59.863 58.100 -0.549 0.000 1.148 64 Y CB -0.147 37.983 38.460 -0.549 0.000 0.972 64 Y HN 0.282 nan 8.280 nan 0.000 0.504 65 D N -0.404 119.999 120.400 0.004 0.000 2.097 65 D HA -0.170 4.467 4.640 -0.006 0.000 0.195 65 D C 2.273 178.500 176.300 -0.121 0.000 0.989 65 D CA 1.182 55.180 54.000 -0.004 0.000 0.827 65 D CB -0.398 40.417 40.800 0.025 0.000 0.966 65 D HN 0.286 nan 8.370 nan 0.000 0.456 66 R N 0.359 120.775 120.500 -0.139 0.000 2.083 66 R HA -0.064 4.273 4.340 -0.006 0.000 0.237 66 R C 1.810 177.964 176.300 -0.242 0.000 1.137 66 R CA 1.419 57.440 56.100 -0.132 0.000 0.951 66 R CB -0.150 30.122 30.300 -0.047 0.000 0.851 66 R HN 0.101 nan 8.270 nan 0.000 0.434 67 A N -0.440 122.086 122.820 -0.489 0.000 2.238 67 A HA 0.168 4.484 4.320 -0.006 0.000 0.208 67 A C 1.134 178.337 177.584 -0.635 0.000 1.177 67 A CA 0.782 52.405 52.037 -0.691 0.000 0.804 67 A CB -0.074 18.108 19.000 -1.364 0.000 0.823 67 A HN 0.541 nan 8.150 nan 0.000 0.482 68 G N -1.572 106.939 108.800 -0.481 0.000 2.273 68 G HA2 -0.324 3.633 3.960 -0.006 0.000 0.280 68 G HA3 -0.324 3.633 3.960 -0.006 0.000 0.280 68 G C 0.404 175.080 174.900 -0.374 0.000 1.047 68 G CA 0.553 45.458 45.100 -0.326 0.000 0.869 68 G HN 0.412 nan 8.290 nan 0.000 0.502 69 Y N -0.440 119.465 120.300 -0.660 0.000 2.403 69 Y HA 0.082 4.629 4.550 -0.005 0.000 0.291 69 Y C 2.932 178.295 175.900 -0.894 0.000 1.143 69 Y CA 0.994 58.560 58.100 -0.891 0.000 1.257 69 Y CB -0.697 37.029 38.460 -1.224 0.000 0.984 69 Y HN 0.524 nan 8.280 nan 0.000 0.550 70 A N 0.318 122.813 122.820 -0.543 0.000 1.978 70 A HA -0.227 4.089 4.320 -0.006 0.000 0.220 70 A C 2.363 179.726 177.584 -0.368 0.000 1.170 70 A CA 1.495 53.317 52.037 -0.359 0.000 0.636 70 A CB -0.494 18.305 19.000 -0.335 0.000 0.810 70 A HN 0.412 nan 8.150 nan 0.000 0.448 71 R N -0.736 119.612 120.500 -0.255 0.000 2.189 71 R HA -0.076 4.260 4.340 -0.006 0.000 0.223 71 R C 1.710 177.911 176.300 -0.166 0.000 1.092 71 R CA 1.641 57.642 56.100 -0.166 0.000 0.989 71 R CB -0.284 29.954 30.300 -0.103 0.000 0.876 71 R HN 0.655 nan 8.270 nan 0.000 0.457 72 V N -3.076 116.701 119.914 -0.229 0.000 3.572 72 V HA 0.120 4.236 4.120 -0.006 0.000 0.260 72 V C 0.417 176.294 176.094 -0.361 0.000 1.324 72 V CA -0.370 61.800 62.300 -0.218 0.000 1.068 72 V CB 0.135 31.881 31.823 -0.129 0.000 0.837 72 V HN -0.090 nan 8.190 nan 0.000 0.450 73 D N 4.002 124.035 120.400 -0.612 0.000 2.502 73 D HA 0.070 4.706 4.640 -0.006 0.000 0.249 73 D C -0.983 175.138 176.300 -0.297 0.000 1.188 73 D CA -1.352 52.201 54.000 -0.746 0.000 0.890 73 D CB 1.705 42.141 40.800 -0.606 0.000 1.140 73 D HN 0.273 nan 8.370 nan 0.000 0.505 74 P HA -0.136 nan 4.420 nan 0.000 0.223 74 P C 1.162 178.438 177.300 -0.039 0.000 1.151 74 P CA 1.072 64.110 63.100 -0.104 0.000 0.787 74 P CB -0.083 31.522 31.700 -0.160 0.000 0.788 75 T N -3.104 111.437 114.554 -0.022 0.000 2.951 75 T HA -0.032 4.314 4.350 -0.006 0.000 0.268 75 T C 1.912 176.662 174.700 0.084 0.000 1.073 75 T CA 0.744 62.882 62.100 0.064 0.000 1.134 75 T CB -1.339 67.598 68.868 0.116 0.000 0.884 75 T HN -0.123 nan 8.240 nan 0.000 0.479 76 V N 2.914 122.827 119.914 -0.002 0.000 2.270 76 V HA -0.170 3.947 4.120 -0.006 0.000 0.245 76 V C 3.246 179.344 176.094 0.007 0.000 1.043 76 V CA 2.147 64.420 62.300 -0.044 0.000 1.014 76 V CB -1.108 30.570 31.823 -0.242 0.000 0.645 76 V HN 0.775 nan 8.190 nan 0.000 0.447 77 S N -0.446 115.249 115.700 -0.008 0.000 2.382 77 S HA -0.327 4.140 4.470 -0.006 0.000 0.228 77 S C 2.039 176.678 174.600 0.066 0.000 1.027 77 S CA 1.817 60.031 58.200 0.024 0.000 0.991 77 S CB -0.901 62.302 63.200 0.005 0.000 0.823 77 S HN 0.762 nan 8.310 nan 0.000 0.469 78 H N 0.779 119.854 119.070 0.008 0.000 2.352 78 H HA -0.085 4.467 4.556 -0.006 0.000 0.299 78 H C 1.894 177.259 175.328 0.061 0.000 1.097 78 H CA 1.895 57.960 56.048 0.029 0.000 1.311 78 H CB -0.590 29.186 29.762 0.022 0.000 1.377 78 H HN 0.520 nan 8.280 nan 0.000 0.504 79 C N 0.876 120.228 119.300 0.087 0.000 2.432 79 C HA -0.097 4.360 4.460 -0.006 0.000 0.280 79 C C 2.975 178.051 174.990 0.143 0.000 1.353 79 C CA 1.541 60.607 59.018 0.079 0.000 1.766 79 C CB -1.154 26.628 27.740 0.070 0.000 1.924 79 C HN 0.818 nan 8.230 nan 0.000 0.509 80 T N -1.597 113.019 114.554 0.104 0.000 2.995 80 T HA -0.123 4.224 4.350 -0.006 0.000 0.269 80 T C 1.399 176.117 174.700 0.030 0.000 1.091 80 T CA 1.281 63.452 62.100 0.118 0.000 1.128 80 T CB -0.247 68.675 68.868 0.090 0.000 0.891 80 T HN 0.665 nan 8.240 nan 0.000 0.492 81 Q N 0.053 119.822 119.800 -0.052 0.000 2.378 81 Q HA 0.408 4.745 4.340 -0.006 0.000 0.229 81 Q C 0.693 176.592 176.000 -0.169 0.000 0.882 81 Q CA -0.020 55.718 55.803 -0.109 0.000 0.936 81 Q CB 0.845 29.523 28.738 -0.102 0.000 1.092 81 Q HN 0.427 nan 8.270 nan 0.000 0.535 82 S N -0.865 114.702 115.700 -0.222 0.000 2.588 82 S HA 0.345 4.812 4.470 -0.006 0.000 0.275 82 S C 0.054 174.633 174.600 -0.034 0.000 1.130 82 S CA -0.719 57.357 58.200 -0.206 0.000 0.855 82 S CB 1.812 64.774 63.200 -0.397 0.000 1.116 82 S HN 0.059 nan 8.310 nan 0.000 0.472 83 V N 1.550 121.480 119.914 0.027 0.000 3.621 83 V HA 0.521 4.637 4.120 -0.006 0.000 0.285 83 V C 0.176 176.341 176.094 0.118 0.000 1.346 83 V CA 0.095 62.475 62.300 0.135 0.000 1.104 83 V CB -0.788 31.119 31.823 0.139 0.000 0.913 83 V HN 0.571 nan 8.190 nan 0.000 0.432 84 L N 1.364 122.669 121.223 0.136 0.000 2.379 84 L HA 0.536 4.873 4.340 -0.006 0.000 0.269 84 L C -2.273 174.661 176.870 0.106 0.000 1.084 84 L CA -2.004 52.933 54.840 0.162 0.000 0.802 84 L CB 1.148 43.365 42.059 0.263 0.000 1.175 84 L HN 0.017 nan 8.230 nan 0.000 0.448 85 P HA 0.111 nan 4.420 nan 0.000 0.269 85 P C -0.824 176.330 177.300 -0.244 0.000 1.215 85 P CA 0.075 62.977 63.100 -0.330 0.000 0.780 85 P CB 0.759 32.076 31.700 -0.639 0.000 0.898 86 I N 2.685 123.034 120.570 -0.369 0.000 2.410 86 I HA 0.367 4.534 4.170 -0.006 0.000 0.286 86 I C -0.928 175.070 176.117 -0.198 0.000 1.009 86 I CA -1.054 60.024 61.300 -0.369 0.000 1.111 86 I CB 0.356 37.942 38.000 -0.689 0.000 1.262 86 I HN 0.076 nan 8.210 nan 0.000 0.443 87 F N 6.385 126.335 119.950 -0.000 0.000 2.399 87 F HA 0.208 4.731 4.527 -0.007 0.000 0.342 87 F C -0.170 175.776 175.800 0.244 0.000 1.106 87 F CA -0.115 57.924 58.000 0.064 0.000 1.196 87 F CB 0.532 39.556 39.000 0.040 0.000 1.163 87 F HN 0.427 nan 8.300 nan 0.000 0.547 88 W N 3.851 125.303 121.300 0.255 0.000 1.828 88 W HA 0.221 4.878 4.660 -0.005 0.000 0.470 88 W C 0.001 176.683 176.519 0.272 0.000 0.786 88 W CA -0.740 56.754 57.345 0.248 0.000 1.816 88 W CB -1.183 28.473 29.460 0.327 0.000 1.798 88 W HN 0.340 nan 8.180 nan 0.000 0.252 89 E N 1.637 122.036 120.200 0.332 0.000 2.214 89 E HA 0.198 4.545 4.350 -0.006 0.000 0.274 89 E C -1.514 175.153 176.600 0.112 0.000 0.977 89 E CA -1.999 54.526 56.400 0.207 0.000 0.827 89 E CB 1.589 31.363 29.700 0.123 0.000 1.130 89 E HN -0.096 nan 8.360 nan 0.000 0.394 90 P HA -0.212 nan 4.420 nan 0.000 0.218 90 P C 1.347 178.622 177.300 -0.041 0.000 1.146 90 P CA 1.591 64.642 63.100 -0.082 0.000 0.820 90 P CB 0.198 31.822 31.700 -0.127 0.000 0.778 91 S N -0.433 115.250 115.700 -0.027 0.000 2.474 91 S HA -0.135 4.331 4.470 -0.006 0.000 0.235 91 S C 1.821 176.376 174.600 -0.075 0.000 0.997 91 S CA 0.944 59.129 58.200 -0.024 0.000 0.949 91 S CB -1.521 61.677 63.200 -0.003 0.000 0.766 91 S HN 0.357 nan 8.310 nan 0.000 0.517 92 I N -2.411 118.033 120.570 -0.210 0.000 3.251 92 I HA 0.255 4.421 4.170 -0.006 0.000 0.277 92 I C -0.319 175.548 176.117 -0.417 0.000 1.268 92 I CA -0.205 60.893 61.300 -0.337 0.000 1.449 92 I CB -0.344 37.397 38.000 -0.431 0.000 1.083 92 I HN 0.084 nan 8.210 nan 0.000 0.464 93 Y N 2.399 122.661 120.300 -0.063 0.000 2.594 93 Y HA 0.404 4.951 4.550 -0.005 0.000 0.342 93 Y C 1.097 177.022 175.900 0.041 0.000 1.010 93 Y CA -0.495 57.568 58.100 -0.063 0.000 1.270 93 Y CB 0.824 39.132 38.460 -0.253 0.000 1.125 93 Y HN 0.123 nan 8.280 nan 0.000 0.513 94 Q N 0.798 120.728 119.800 0.216 0.000 2.481 94 Q HA 0.041 4.378 4.340 -0.006 0.000 0.219 94 Q C 0.903 177.024 176.000 0.202 0.000 0.920 94 Q CA 0.485 56.410 55.803 0.203 0.000 0.915 94 Q CB 0.376 29.169 28.738 0.093 0.000 1.057 94 Q HN 0.699 nan 8.270 nan 0.000 0.581 95 T N -1.369 113.285 114.554 0.168 0.000 2.860 95 T HA 0.144 4.490 4.350 -0.006 0.000 0.299 95 T C 0.872 175.659 174.700 0.144 0.000 1.045 95 T CA -0.493 61.673 62.100 0.110 0.000 1.071 95 T CB 1.700 70.616 68.868 0.080 0.000 0.985 95 T HN 0.125 nan 8.240 nan 0.000 0.537 96 R N 0.520 121.045 120.500 0.042 0.000 2.105 96 R HA -0.104 4.233 4.340 -0.006 0.000 0.239 96 R C 2.188 178.567 176.300 0.131 0.000 1.135 96 R CA 1.134 57.249 56.100 0.025 0.000 0.967 96 R CB -0.178 30.118 30.300 -0.007 0.000 0.861 96 R HN 0.531 nan 8.270 nan 0.000 0.442 97 K N 0.758 121.230 120.400 0.121 0.000 2.097 97 K HA -0.167 4.150 4.320 -0.006 0.000 0.206 97 K C 2.028 178.738 176.600 0.183 0.000 1.049 97 K CA 1.537 57.907 56.287 0.139 0.000 0.933 97 K CB -0.087 32.472 32.500 0.099 0.000 0.717 97 K HN 0.420 nan 8.250 nan 0.000 0.442 98 Q N -1.048 118.881 119.800 0.216 0.000 2.172 98 Q HA -0.136 4.201 4.340 -0.006 0.000 0.200 98 Q C 1.888 178.096 176.000 0.346 0.000 0.964 98 Q CA 1.082 57.067 55.803 0.303 0.000 0.855 98 Q CB -0.150 28.768 28.738 0.299 0.000 0.918 98 Q HN 0.415 nan 8.270 nan 0.000 0.444 99 H N 0.751 119.924 119.070 0.171 0.000 2.353 99 H HA -0.085 4.467 4.556 -0.006 0.000 0.300 99 H C 1.766 177.158 175.328 0.107 0.000 1.090 99 H CA 1.414 57.540 56.048 0.129 0.000 1.327 99 H CB 0.139 29.959 29.762 0.096 0.000 1.383 99 H HN 0.267 nan 8.280 nan 0.000 0.508 100 E N -0.442 119.889 120.200 0.219 0.000 2.038 100 E HA -0.209 4.137 4.350 -0.006 0.000 0.195 100 E C 1.905 178.532 176.600 0.044 0.000 1.000 100 E CA 1.146 57.628 56.400 0.137 0.000 0.803 100 E CB -0.263 29.542 29.700 0.175 0.000 0.750 100 E HN 0.362 nan 8.360 nan 0.000 0.448 101 F N 1.097 120.954 119.950 -0.154 0.000 2.091 101 F HA -0.278 4.246 4.527 -0.006 0.000 0.299 101 F C 2.085 177.699 175.800 -0.310 0.000 1.103 101 F CA 1.617 59.372 58.000 -0.409 0.000 1.228 101 F CB -0.520 38.217 39.000 -0.438 0.000 0.984 101 F HN 0.025 nan 8.300 nan 0.000 0.477 102 F N 1.473 121.069 119.950 -0.589 0.000 2.126 102 F HA -0.185 4.339 4.527 -0.006 0.000 0.299 102 F C 2.220 177.626 175.800 -0.658 0.000 1.096 102 F CA 2.269 59.697 58.000 -0.952 0.000 1.255 102 F CB -0.803 37.430 39.000 -1.278 0.000 0.997 102 F HN 0.130 nan 8.300 nan 0.000 0.479 103 E N -0.138 119.721 120.200 -0.569 0.000 2.077 103 E HA -0.198 4.148 4.350 -0.006 0.000 0.193 103 E C 2.140 178.434 176.600 -0.510 0.000 0.989 103 E CA 1.374 57.457 56.400 -0.528 0.000 0.800 103 E CB -0.211 29.381 29.700 -0.181 0.000 0.746 103 E HN 0.469 nan 8.360 nan 0.000 0.452 104 E N 0.459 120.434 120.200 -0.375 0.000 2.106 104 E HA -0.144 4.203 4.350 -0.006 0.000 0.192 104 E C 2.068 178.239 176.600 -0.715 0.000 0.984 104 E CA 0.947 57.203 56.400 -0.241 0.000 0.806 104 E CB -0.200 29.642 29.700 0.238 0.000 0.750 104 E HN 0.228 nan 8.360 nan 0.000 0.458 105 A N 1.184 123.358 122.820 -1.077 0.000 1.902 105 A HA -0.135 4.181 4.320 -0.006 0.000 0.217 105 A C 2.500 179.427 177.584 -1.095 0.000 1.181 105 A CA 1.671 52.824 52.037 -1.473 0.000 0.623 105 A CB -0.464 17.761 19.000 -1.290 0.000 0.818 105 A HN 0.162 nan 8.150 nan 0.000 0.443 106 S N -0.032 115.083 115.700 -0.975 0.000 2.368 106 S HA -0.066 4.401 4.470 -0.006 0.000 0.225 106 S C 2.275 176.527 174.600 -0.580 0.000 1.030 106 S CA 1.169 58.892 58.200 -0.796 0.000 0.999 106 S CB -0.452 62.181 63.200 -0.945 0.000 0.844 106 S HN 0.802 nan 8.310 nan 0.000 0.459 107 A N 1.307 123.808 122.820 -0.531 0.000 1.972 107 A HA 0.143 4.459 4.320 -0.006 0.000 0.219 107 A C 2.151 179.517 177.584 -0.364 0.000 1.169 107 A CA 1.533 53.351 52.037 -0.366 0.000 0.635 107 A CB -0.767 18.070 19.000 -0.271 0.000 0.810 107 A HN 0.518 nan 8.150 nan 0.000 0.446 108 A N -1.820 120.674 122.820 -0.543 0.000 2.235 108 A HA 0.402 4.719 4.320 -0.006 0.000 0.208 108 A C 1.744 179.057 177.584 -0.453 0.000 1.172 108 A CA 1.204 52.927 52.037 -0.523 0.000 0.786 108 A CB -0.972 17.479 19.000 -0.914 0.000 0.804 108 A HN 1.887 nan 8.150 nan 0.000 0.479 109 G N -1.563 106.983 108.800 -0.423 0.000 2.141 109 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.242 109 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.242 109 G C -0.021 174.698 174.900 -0.302 0.000 0.982 109 G CA 0.206 45.121 45.100 -0.307 0.000 0.662 109 G HN 0.513 nan 8.290 nan 0.000 0.527 110 L N 0.723 121.685 121.223 -0.435 0.000 2.321 110 L HA 0.645 4.982 4.340 -0.006 0.000 0.272 110 L C 1.159 177.880 176.870 -0.249 0.000 1.050 110 L CA -0.515 54.157 54.840 -0.280 0.000 0.893 110 L CB 1.411 43.169 42.059 -0.503 0.000 1.272 110 L HN 0.072 nan 8.230 nan 0.000 0.435 111 V N 2.705 122.555 119.914 -0.107 0.000 3.058 111 V HA 0.247 4.364 4.120 -0.006 0.000 0.233 111 V C -0.065 176.116 176.094 0.145 0.000 1.255 111 V CA 0.313 62.504 62.300 -0.182 0.000 1.267 111 V CB 0.494 31.967 31.823 -0.584 0.000 1.049 111 V HN 0.475 nan 8.190 nan 0.000 0.486 112 Y N 0.565 121.072 120.300 0.346 0.000 2.342 112 Y HA 0.772 5.318 4.550 -0.006 0.000 0.334 112 Y C 0.640 176.593 175.900 0.088 0.000 1.067 112 Y CA 0.021 58.288 58.100 0.278 0.000 1.128 112 Y CB 1.769 40.321 38.460 0.154 0.000 1.200 112 Y HN 0.401 nan 8.280 nan 0.000 0.464 113 G N 1.732 110.518 108.800 -0.022 0.000 2.351 113 G HA2 0.396 4.353 3.960 -0.006 0.000 0.279 113 G HA3 0.396 4.353 3.960 -0.006 0.000 0.279 113 G C -2.096 172.125 174.900 -1.133 0.000 1.297 113 G CA -0.564 44.082 45.100 -0.757 0.000 0.886 113 G HN 0.912 nan 8.290 nan 0.000 0.493 114 L N -3.220 117.151 121.223 -1.420 0.000 2.671 114 L HA 0.944 5.280 4.340 -0.006 0.000 0.259 114 L C -1.175 175.447 176.870 -0.413 0.000 1.021 114 L CA -0.929 53.389 54.840 -0.871 0.000 0.871 114 L CB 1.895 43.505 42.059 -0.747 0.000 1.472 114 L HN 0.640 nan 8.230 nan 0.000 0.410 115 T N 3.016 117.516 114.554 -0.090 0.000 2.809 115 T HA 0.586 4.932 4.350 -0.006 0.000 0.284 115 T C -0.388 174.233 174.700 -0.131 0.000 0.992 115 T CA -0.465 61.669 62.100 0.056 0.000 0.957 115 T CB 1.315 70.358 68.868 0.292 0.000 0.942 115 T HN 0.452 nan 8.240 nan 0.000 0.439 116 M N 4.631 124.124 119.600 -0.179 0.000 2.084 116 M HA 0.332 4.808 4.480 -0.006 0.000 0.351 116 M C -2.553 173.663 176.300 -0.141 0.000 1.240 116 M CA -3.194 51.963 55.300 -0.238 0.000 1.083 116 M CB 0.338 32.750 32.600 -0.312 0.000 1.593 116 M HN 0.134 nan 8.290 nan 0.000 0.463 117 P HA 0.240 nan 4.420 nan 0.000 0.269 117 P C -0.870 176.325 177.300 -0.175 0.000 1.209 117 P CA -0.006 63.038 63.100 -0.094 0.000 0.776 117 P CB 0.480 32.201 31.700 0.035 0.000 0.876 118 L N 3.775 124.800 121.223 -0.329 0.000 2.349 118 L HA 0.448 4.784 4.340 -0.006 0.000 0.278 118 L C -0.221 176.346 176.870 -0.505 0.000 0.996 118 L CA -0.521 54.150 54.840 -0.281 0.000 0.825 118 L CB 1.242 43.175 42.059 -0.210 0.000 1.243 118 L HN 0.466 nan 8.230 nan 0.000 0.412 119 H N 1.532 120.597 119.070 -0.007 0.000 2.860 119 H HA 0.465 5.018 4.556 -0.006 0.000 0.312 119 H C 0.337 175.668 175.328 0.005 0.000 0.995 119 H CA -0.386 55.659 56.048 -0.005 0.000 1.311 119 H CB 1.806 31.562 29.762 -0.010 0.000 1.478 119 H HN 0.735 nan 8.280 nan 0.000 0.508 120 G N 0.766 109.616 108.800 0.084 0.000 2.537 120 G HA2 0.377 4.334 3.960 -0.006 0.000 0.273 120 G HA3 0.377 4.334 3.960 -0.006 0.000 0.273 120 G C 0.949 175.878 174.900 0.049 0.000 1.189 120 G CA -0.165 44.973 45.100 0.062 0.000 0.881 120 G HN 0.729 nan 8.290 nan 0.000 0.535 121 A N 0.264 123.104 122.820 0.033 0.000 2.070 121 A HA -0.019 4.297 4.320 -0.006 0.000 0.220 121 A C 2.105 179.693 177.584 0.006 0.000 1.159 121 A CA 0.994 53.042 52.037 0.018 0.000 0.656 121 A CB -0.106 18.901 19.000 0.012 0.000 0.800 121 A HN 0.576 nan 8.150 nan 0.000 0.453 122 R N -1.790 118.711 120.500 0.002 0.000 2.507 122 R HA 0.316 4.652 4.340 -0.006 0.000 0.298 122 R C 1.005 177.279 176.300 -0.043 0.000 0.999 122 R CA 0.482 56.569 56.100 -0.022 0.000 1.082 122 R CB 0.237 30.521 30.300 -0.026 0.000 1.246 122 R HN 0.587 nan 8.270 nan 0.000 0.553 123 G N 1.148 109.936 108.800 -0.021 0.000 2.175 123 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.244 123 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.244 123 G C -0.277 174.599 174.900 -0.039 0.000 0.982 123 G CA -0.305 44.780 45.100 -0.025 0.000 0.641 123 G HN 0.356 nan 8.290 nan 0.000 0.527 124 E N -0.371 119.805 120.200 -0.040 0.000 2.452 124 E HA 0.435 4.782 4.350 -0.006 0.000 0.261 124 E C 0.219 176.805 176.600 -0.023 0.000 0.987 124 E CA 0.055 56.432 56.400 -0.038 0.000 0.926 124 E CB 1.009 30.746 29.700 0.061 0.000 0.934 124 E HN 0.518 nan 8.360 nan 0.000 0.452 125 L N 2.271 123.461 121.223 -0.055 0.000 2.341 125 L HA 0.783 5.120 4.340 -0.006 0.000 0.278 125 L C -0.077 176.717 176.870 -0.126 0.000 1.005 125 L CA 0.080 54.856 54.840 -0.106 0.000 0.818 125 L CB 1.522 43.548 42.059 -0.055 0.000 1.259 125 L HN 0.511 nan 8.230 nan 0.000 0.418 126 G N 2.801 111.466 108.800 -0.224 0.000 2.682 126 G HA2 0.869 4.826 3.960 -0.006 0.000 0.303 126 G HA3 0.869 4.826 3.960 -0.006 0.000 0.303 126 G C -2.117 172.636 174.900 -0.244 0.000 1.341 126 G CA -0.246 44.717 45.100 -0.229 0.000 0.784 126 G HN 1.026 nan 8.290 nan 0.000 0.497 127 A N -0.950 121.705 122.820 -0.275 0.000 2.520 127 A HA 0.699 5.015 4.320 -0.006 0.000 0.298 127 A C -1.940 175.504 177.584 -0.233 0.000 1.051 127 A CA -0.519 51.404 52.037 -0.189 0.000 0.690 127 A CB 1.978 20.938 19.000 -0.066 0.000 1.281 127 A HN 1.570 nan 8.150 nan 0.000 0.402 128 L N 1.892 123.036 121.223 -0.131 0.000 2.295 128 L HA 0.660 4.996 4.340 -0.006 0.000 0.281 128 L C -0.420 176.429 176.870 -0.035 0.000 1.018 128 L CA 0.212 55.025 54.840 -0.045 0.000 0.841 128 L CB 1.215 43.289 42.059 0.026 0.000 1.218 128 L HN 0.536 nan 8.230 nan 0.000 0.424 129 S N 5.505 121.227 115.700 0.037 0.000 2.489 129 S HA 0.834 5.301 4.470 -0.006 0.000 0.291 129 S C -0.789 173.880 174.600 0.115 0.000 1.151 129 S CA -0.409 57.903 58.200 0.187 0.000 1.082 129 S CB 1.192 64.682 63.200 0.482 0.000 1.019 129 S HN 0.440 nan 8.310 nan 0.000 0.492 130 L N 1.971 123.156 121.223 -0.064 0.000 2.438 130 L HA 0.561 4.897 4.340 -0.006 0.000 0.270 130 L C 0.025 176.788 176.870 -0.180 0.000 0.972 130 L CA -0.278 54.459 54.840 -0.170 0.000 0.831 130 L CB 2.023 43.624 42.059 -0.764 0.000 1.273 130 L HN 0.560 nan 8.230 nan 0.000 0.405 131 S N 1.512 117.282 115.700 0.115 0.000 2.617 131 S HA 0.849 5.315 4.470 -0.006 0.000 0.283 131 S C -0.666 174.089 174.600 0.259 0.000 1.189 131 S CA -0.462 57.798 58.200 0.101 0.000 1.036 131 S CB 1.262 64.618 63.200 0.260 0.000 1.014 131 S HN 0.334 nan 8.310 nan 0.000 0.522 132 V N 3.866 123.905 119.914 0.209 0.000 2.487 132 V HA 0.428 4.544 4.120 -0.006 0.000 0.298 132 V C -0.410 175.767 176.094 0.139 0.000 1.028 132 V CA -0.757 61.628 62.300 0.141 0.000 0.860 132 V CB 1.667 33.583 31.823 0.155 0.000 0.991 132 V HN 0.903 nan 8.190 nan 0.000 0.427 133 E N 2.848 123.058 120.200 0.018 0.000 2.167 133 E HA 0.707 5.054 4.350 -0.006 0.000 0.284 133 E C -0.146 176.453 176.600 -0.001 0.000 1.016 133 E CA 0.062 56.489 56.400 0.045 0.000 0.817 133 E CB 1.494 31.189 29.700 -0.009 0.000 1.080 133 E HN 0.928 nan 8.360 nan 0.000 0.397 134 A N 2.993 125.878 122.820 0.109 0.000 2.602 134 A HA 0.342 4.659 4.320 -0.006 0.000 0.290 134 A C 0.161 177.780 177.584 0.059 0.000 1.114 134 A CA -0.688 51.343 52.037 -0.010 0.000 0.683 134 A CB 1.072 19.977 19.000 -0.158 0.000 1.281 134 A HN 0.515 nan 8.150 nan 0.000 0.416 135 E N 0.782 120.972 120.200 -0.016 0.000 2.107 135 E HA -0.030 4.316 4.350 -0.006 0.000 0.191 135 E C 0.338 176.955 176.600 0.028 0.000 0.982 135 E CA 1.529 57.941 56.400 0.019 0.000 0.809 135 E CB -0.074 29.620 29.700 -0.010 0.000 0.756 135 E HN 0.731 nan 8.360 nan 0.000 0.459 136 N N -1.435 117.191 118.700 -0.123 0.000 2.934 136 N HA 0.217 4.953 4.740 -0.006 0.000 0.253 136 N C 0.477 175.632 175.510 -0.593 0.000 1.466 136 N CA -0.687 52.246 53.050 -0.194 0.000 0.858 136 N CB 1.706 40.158 38.487 -0.057 0.000 1.459 136 N HN -0.249 nan 8.380 nan 0.000 0.532 137 R N -0.062 120.151 120.500 -0.477 0.000 2.096 137 R HA -0.081 4.256 4.340 -0.006 0.000 0.235 137 R C 2.068 178.224 176.300 -0.241 0.000 1.127 137 R CA 2.095 57.937 56.100 -0.429 0.000 0.968 137 R CB -0.516 29.774 30.300 -0.017 0.000 0.861 137 R HN 0.702 nan 8.270 nan 0.000 0.440 138 A N 0.632 123.361 122.820 -0.152 0.000 1.902 138 A HA -0.230 4.086 4.320 -0.006 0.000 0.217 138 A C 2.000 179.525 177.584 -0.099 0.000 1.181 138 A CA 1.701 53.680 52.037 -0.098 0.000 0.623 138 A CB -0.545 18.417 19.000 -0.064 0.000 0.818 138 A HN 0.570 nan 8.150 nan 0.000 0.443 139 E N -0.147 119.977 120.200 -0.126 0.000 2.072 139 E HA -0.091 4.255 4.350 -0.006 0.000 0.191 139 E C 2.128 178.680 176.600 -0.081 0.000 0.985 139 E CA 0.995 57.337 56.400 -0.096 0.000 0.801 139 E CB -0.273 29.362 29.700 -0.107 0.000 0.750 139 E HN 0.515 nan 8.360 nan 0.000 0.452 140 A N 1.383 124.094 122.820 -0.182 0.000 1.877 140 A HA -0.224 4.093 4.320 -0.006 0.000 0.216 140 A C 1.963 179.573 177.584 0.043 0.000 1.186 140 A CA 1.734 53.711 52.037 -0.100 0.000 0.620 140 A CB -0.672 18.145 19.000 -0.305 0.000 0.822 140 A HN 0.284 nan 8.150 nan 0.000 0.443 141 N N -0.386 118.298 118.700 -0.027 0.000 2.166 141 N HA -0.113 4.624 4.740 -0.006 0.000 0.186 141 N C 1.834 177.329 175.510 -0.025 0.000 1.019 141 N CA 1.202 54.234 53.050 -0.030 0.000 0.856 141 N CB -0.441 37.990 38.487 -0.094 0.000 0.993 141 N HN 0.509 nan 8.380 nan 0.000 0.426 142 R N -0.193 120.298 120.500 -0.014 0.000 2.073 142 R HA -0.108 4.228 4.340 -0.006 0.000 0.234 142 R C 2.093 178.406 176.300 0.022 0.000 1.134 142 R CA 1.199 57.297 56.100 -0.004 0.000 0.952 142 R CB -0.445 29.854 30.300 -0.001 0.000 0.850 142 R HN 0.231 nan 8.270 nan 0.000 0.433 143 F N 1.085 120.990 119.950 -0.076 0.000 2.075 143 F HA -0.201 4.324 4.527 -0.003 0.000 0.297 143 F C 2.128 177.886 175.800 -0.070 0.000 1.113 143 F CA 1.620 59.562 58.000 -0.096 0.000 1.218 143 F CB -0.254 38.654 39.000 -0.154 0.000 0.984 143 F HN -0.088 nan 8.300 nan 0.000 0.472 144 M N 0.119 119.584 119.600 -0.225 0.000 2.108 144 M HA -0.239 4.237 4.480 -0.006 0.000 0.261 144 M C 2.309 178.556 176.300 -0.087 0.000 1.066 144 M CA 2.103 57.294 55.300 -0.181 0.000 1.107 144 M CB -0.686 32.055 32.600 0.235 0.000 1.356 144 M HN 0.323 nan 8.290 nan 0.000 0.406 145 E N 0.171 120.341 120.200 -0.050 0.000 2.110 145 E HA -0.198 4.149 4.350 -0.006 0.000 0.193 145 E C 1.970 178.543 176.600 -0.046 0.000 0.988 145 E CA 1.698 58.089 56.400 -0.014 0.000 0.804 145 E CB 0.082 29.761 29.700 -0.035 0.000 0.745 145 E HN 0.525 nan 8.360 nan 0.000 0.458 146 S N -0.296 115.326 115.700 -0.130 0.000 2.423 146 S HA -0.104 4.363 4.470 -0.006 0.000 0.231 146 S C 1.868 176.386 174.600 -0.137 0.000 1.014 146 S CA 1.094 59.221 58.200 -0.120 0.000 0.965 146 S CB 0.090 63.220 63.200 -0.118 0.000 0.785 146 S HN 0.245 nan 8.310 nan 0.000 0.495 147 V N -1.981 117.788 119.914 -0.242 0.000 3.578 147 V HA 0.429 4.545 4.120 -0.006 0.000 0.290 147 V C 1.820 177.942 176.094 0.046 0.000 1.376 147 V CA 0.062 62.278 62.300 -0.140 0.000 1.083 147 V CB -0.394 31.241 31.823 -0.313 0.000 0.911 147 V HN 0.311 nan 8.190 nan 0.000 0.433 148 L N 1.778 123.051 121.223 0.083 0.000 2.013 148 L HA 0.023 4.359 4.340 -0.006 0.000 0.212 148 L C -0.033 177.015 176.870 0.296 0.000 1.073 148 L CA 2.734 57.708 54.840 0.224 0.000 0.753 148 L CB -1.446 40.790 42.059 0.295 0.000 0.890 148 L HN 0.289 nan 8.230 nan 0.000 0.432 149 P HA -0.104 nan 4.420 nan 0.000 0.216 149 P C 1.601 179.048 177.300 0.245 0.000 1.153 149 P CA 1.742 64.968 63.100 0.210 0.000 0.848 149 P CB -0.153 31.613 31.700 0.109 0.000 0.787 150 T N 0.121 114.808 114.554 0.223 0.000 2.737 150 T HA -0.135 4.212 4.350 -0.006 0.000 0.265 150 T C 1.686 176.567 174.700 0.302 0.000 1.038 150 T CA 1.007 63.276 62.100 0.282 0.000 1.144 150 T CB -0.986 68.025 68.868 0.237 0.000 0.866 150 T HN 0.005 nan 8.240 nan 0.000 0.434 151 L N 0.306 121.680 121.223 0.251 0.000 2.079 151 L HA -0.036 4.301 4.340 -0.006 0.000 0.210 151 L C 2.152 179.104 176.870 0.136 0.000 1.081 151 L CA 1.627 56.569 54.840 0.170 0.000 0.752 151 L CB -0.730 41.400 42.059 0.118 0.000 0.896 151 L HN 0.389 nan 8.230 nan 0.000 0.433 152 W N -0.079 121.245 121.300 0.040 0.000 2.358 152 W HA -0.223 4.441 4.660 0.007 0.000 0.303 152 W C 2.389 178.897 176.519 -0.019 0.000 1.208 152 W CA 1.927 59.280 57.345 0.013 0.000 1.274 152 W CB -0.320 29.157 29.460 0.029 0.000 1.138 152 W HN 0.268 nan 8.180 nan 0.000 0.515 153 M N -0.568 119.179 119.600 0.243 0.000 2.099 153 M HA -0.230 4.247 4.480 -0.006 0.000 0.262 153 M C 2.170 178.369 176.300 -0.170 0.000 1.067 153 M CA 1.244 56.571 55.300 0.046 0.000 1.124 153 M CB -1.225 31.424 32.600 0.082 0.000 1.353 153 M HN -0.118 nan 8.290 nan 0.000 0.410 154 L N 1.839 122.931 121.223 -0.218 0.000 2.013 154 L HA -0.241 4.096 4.340 -0.006 0.000 0.212 154 L C 2.361 179.206 176.870 -0.041 0.000 1.073 154 L CA 2.223 56.930 54.840 -0.221 0.000 0.753 154 L CB -0.727 41.399 42.059 0.112 0.000 0.890 154 L HN 0.288 nan 8.230 nan 0.000 0.432 155 K N -1.425 118.967 120.400 -0.013 0.000 2.097 155 K HA -0.154 4.163 4.320 -0.006 0.000 0.206 155 K C 1.683 178.317 176.600 0.057 0.000 1.049 155 K CA 1.892 58.191 56.287 0.020 0.000 0.933 155 K CB -0.834 31.619 32.500 -0.079 0.000 0.717 155 K HN 0.314 nan 8.250 nan 0.000 0.442 156 D N -0.096 120.302 120.400 -0.002 0.000 2.123 156 D HA -0.075 4.562 4.640 -0.006 0.000 0.200 156 D C 1.832 178.093 176.300 -0.065 0.000 0.976 156 D CA 1.027 55.004 54.000 -0.039 0.000 0.831 156 D CB -0.306 40.435 40.800 -0.099 0.000 0.974 156 D HN 0.275 nan 8.370 nan 0.000 0.469 157 Y N 1.486 121.737 120.300 -0.081 0.000 2.128 157 Y HA -0.212 4.334 4.550 -0.006 0.000 0.284 157 Y C 2.544 178.490 175.900 0.077 0.000 1.154 157 Y CA 1.308 59.375 58.100 -0.054 0.000 1.149 157 Y CB -0.225 38.096 38.460 -0.232 0.000 0.976 157 Y HN -0.069 nan 8.280 nan 0.000 0.505 158 A N -0.228 122.743 122.820 0.252 0.000 1.902 158 A HA -0.211 4.106 4.320 -0.006 0.000 0.217 158 A C 2.130 179.985 177.584 0.450 0.000 1.181 158 A CA 1.760 53.986 52.037 0.314 0.000 0.623 158 A CB -1.050 18.094 19.000 0.240 0.000 0.818 158 A HN 0.464 nan 8.150 nan 0.000 0.443 159 L N -0.521 120.949 121.223 0.412 0.000 2.017 159 L HA -0.171 4.166 4.340 -0.006 0.000 0.208 159 L C 2.434 179.442 176.870 0.229 0.000 1.073 159 L CA 2.832 57.902 54.840 0.382 0.000 0.745 159 L CB -0.895 41.285 42.059 0.202 0.000 0.894 159 L HN 0.443 nan 8.230 nan 0.000 0.432 160 Q N -0.238 119.652 119.800 0.151 0.000 2.050 160 Q HA -0.174 4.163 4.340 -0.006 0.000 0.202 160 Q C 2.358 178.412 176.000 0.090 0.000 0.980 160 Q CA 2.454 58.312 55.803 0.092 0.000 0.840 160 Q CB -0.407 28.361 28.738 0.049 0.000 0.898 160 Q HN 0.782 nan 8.270 nan 0.000 0.424 161 S N -1.496 114.300 115.700 0.160 0.000 2.377 161 S HA 0.017 4.484 4.470 -0.006 0.000 0.223 161 S C 2.113 176.628 174.600 -0.143 0.000 1.030 161 S CA 0.732 59.011 58.200 0.132 0.000 0.970 161 S CB -1.041 62.389 63.200 0.382 0.000 0.830 161 S HN 0.479 nan 8.310 nan 0.000 0.473 162 G N 1.843 110.542 108.800 -0.167 0.000 2.440 162 G HA2 -0.019 3.937 3.960 -0.006 0.000 0.218 162 G HA3 -0.019 3.937 3.960 -0.006 0.000 0.218 162 G C 1.685 176.254 174.900 -0.552 0.000 1.154 162 G CA 0.975 45.636 45.100 -0.731 0.000 0.767 162 G HN 0.784 nan 8.290 nan 0.000 0.552 163 A N 0.845 123.550 122.820 -0.192 0.000 1.940 163 A HA 0.133 4.449 4.320 -0.006 0.000 0.219 163 A C 2.709 180.151 177.584 -0.236 0.000 1.176 163 A CA 2.132 54.081 52.037 -0.145 0.000 0.631 163 A CB -1.044 17.993 19.000 0.062 0.000 0.814 163 A HN 0.549 nan 8.150 nan 0.000 0.446 164 G N -0.310 108.361 108.800 -0.215 0.000 2.418 164 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.217 164 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.217 164 G C 1.500 176.212 174.900 -0.314 0.000 1.158 164 G CA 1.199 46.184 45.100 -0.193 0.000 0.771 164 G HN 0.517 nan 8.290 nan 0.000 0.545 165 L N 1.026 121.948 121.223 -0.503 0.000 2.109 165 L HA 0.275 4.611 4.340 -0.006 0.000 0.207 165 L C 2.979 179.400 176.870 -0.747 0.000 1.086 165 L CA 2.059 56.551 54.840 -0.580 0.000 0.760 165 L CB -0.465 41.134 42.059 -0.767 0.000 0.910 165 L HN 0.207 nan 8.230 nan 0.000 0.437 166 A N -1.331 120.766 122.820 -1.205 0.000 1.897 166 A HA -0.045 4.272 4.320 -0.006 0.000 0.215 166 A C 1.781 178.694 177.584 -1.119 0.000 1.181 166 A CA 1.949 52.978 52.037 -1.680 0.000 0.620 166 A CB -0.578 16.910 19.000 -2.519 0.000 0.821 166 A HN 0.520 nan 8.150 nan 0.000 0.443 167 F N -1.495 118.269 119.950 -0.310 0.000 2.819 167 F HA 0.291 4.814 4.527 -0.006 0.000 0.325 167 F C 0.865 176.584 175.800 -0.135 0.000 1.041 167 F CA -0.461 57.430 58.000 -0.181 0.000 1.184 167 F CB 0.419 39.328 39.000 -0.151 0.000 1.019 167 F HN 0.024 nan 8.300 nan 0.000 0.590 168 E N 0.000 120.193 120.200 -0.012 0.000 2.725 168 E HA 0.000 4.347 4.350 -0.006 0.000 0.291 168 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 168 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440