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 1mrs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERS DATA SEQUENCE RGRAQRDPGR ARDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLA 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 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 L N 5.931 127.141 121.223 -0.023 0.000 2.305 2 L HA 0.733 5.068 4.340 -0.007 0.000 0.284 2 L C -1.617 175.238 176.870 -0.026 0.000 1.013 2 L CA -0.198 54.605 54.840 -0.062 0.000 0.819 2 L CB 1.359 43.370 42.059 -0.080 0.000 1.227 2 L HN 0.693 nan 8.230 nan 0.000 0.417 3 I N 4.605 125.143 120.570 -0.053 0.000 2.474 3 I HA 0.709 4.875 4.170 -0.007 0.000 0.294 3 I C -0.232 175.855 176.117 -0.050 0.000 1.005 3 I CA -0.757 60.544 61.300 0.002 0.000 1.113 3 I CB 1.973 39.979 38.000 0.011 0.000 1.289 3 I HN 0.738 nan 8.210 nan 0.000 0.436 4 A N 7.275 130.078 122.820 -0.029 0.000 2.331 4 A HA 0.770 5.086 4.320 -0.007 0.000 0.320 4 A C -0.772 176.802 177.584 -0.016 0.000 1.138 4 A CA -0.514 51.513 52.037 -0.017 0.000 0.790 4 A CB 1.020 20.052 19.000 0.052 0.000 1.206 4 A HN 0.527 nan 8.150 nan 0.000 0.470 5 I N 2.746 123.328 120.570 0.019 0.000 2.330 5 I HA 0.368 4.533 4.170 -0.007 0.000 0.289 5 I C -0.170 175.970 176.117 0.037 0.000 1.001 5 I CA -0.166 61.142 61.300 0.014 0.000 1.193 5 I CB 0.977 38.991 38.000 0.022 0.000 1.345 5 I HN 0.626 nan 8.210 nan 0.000 0.461 6 E N 3.884 124.084 120.200 0.001 0.000 2.249 6 E HA 0.862 5.208 4.350 -0.007 0.000 0.263 6 E C -0.002 176.480 176.600 -0.196 0.000 0.950 6 E CA -0.668 55.728 56.400 -0.007 0.000 0.827 6 E CB 3.022 32.779 29.700 0.094 0.000 1.220 6 E HN 0.821 nan 8.360 nan 0.000 0.411 7 G N -0.592 107.992 108.800 -0.360 0.000 2.347 7 G HA2 0.233 4.189 3.960 -0.007 0.000 0.303 7 G HA3 0.233 4.189 3.960 -0.007 0.000 0.303 7 G C -0.450 174.491 174.900 0.068 0.000 1.481 7 G CA -0.375 44.517 45.100 -0.345 0.000 0.914 7 G HN 0.415 nan 8.290 nan 0.000 0.638 8 V N -1.309 118.683 119.914 0.130 0.000 3.319 8 V HA 0.478 4.593 4.120 -0.007 0.000 0.303 8 V C 0.277 176.513 176.094 0.237 0.000 1.094 8 V CA -0.552 61.914 62.300 0.276 0.000 1.106 8 V CB 0.740 32.656 31.823 0.154 0.000 1.099 8 V HN 0.653 nan 8.190 nan 0.000 0.476 9 D N 1.512 122.078 120.400 0.277 0.000 2.425 9 D HA 0.361 4.997 4.640 -0.007 0.000 0.247 9 D C 1.203 177.578 176.300 0.124 0.000 1.147 9 D CA 1.618 55.731 54.000 0.188 0.000 0.879 9 D CB 1.018 41.932 40.800 0.189 0.000 1.179 9 D HN 1.396 nan 8.370 nan 0.000 0.456 10 G N 1.934 110.792 108.800 0.095 0.000 2.179 10 G HA2 -0.344 3.612 3.960 -0.007 0.000 0.260 10 G HA3 -0.344 3.612 3.960 -0.007 0.000 0.260 10 G C 1.108 176.040 174.900 0.055 0.000 0.977 10 G CA 0.492 45.633 45.100 0.068 0.000 0.641 10 G HN 0.670 nan 8.290 nan 0.000 0.533 11 A N -0.142 122.713 122.820 0.059 0.000 2.067 11 A HA 0.486 4.802 4.320 -0.007 0.000 0.219 11 A C 2.602 180.202 177.584 0.027 0.000 1.158 11 A CA 2.258 54.318 52.037 0.037 0.000 0.661 11 A CB -0.434 18.583 19.000 0.028 0.000 0.801 11 A HN 2.532 nan 8.150 nan 0.000 0.452 12 G N -1.066 107.754 108.800 0.033 0.000 2.173 12 G HA2 -0.191 3.765 3.960 -0.007 0.000 0.174 12 G HA3 -0.191 3.765 3.960 -0.007 0.000 0.174 12 G C 0.642 175.556 174.900 0.023 0.000 1.025 12 G CA 0.503 45.619 45.100 0.025 0.000 0.706 12 G HN 0.471 nan 8.290 nan 0.000 0.499 13 K N 0.061 120.480 120.400 0.032 0.000 2.025 13 K HA -0.094 4.222 4.320 -0.007 0.000 0.207 13 K C 2.751 179.368 176.600 0.028 0.000 1.049 13 K CA 1.561 57.866 56.287 0.030 0.000 0.933 13 K CB -0.202 32.325 32.500 0.045 0.000 0.714 13 K HN 0.630 nan 8.250 nan 0.000 0.438 14 R N 0.578 121.097 120.500 0.032 0.000 2.105 14 R HA -0.076 4.260 4.340 -0.007 0.000 0.239 14 R C 1.943 178.254 176.300 0.018 0.000 1.135 14 R CA 1.735 57.851 56.100 0.026 0.000 0.967 14 R CB -0.970 29.348 30.300 0.031 0.000 0.861 14 R HN -0.039 nan 8.270 nan 0.000 0.442 15 T N 1.832 116.396 114.554 0.017 0.000 2.777 15 T HA -0.058 4.288 4.350 -0.007 0.000 0.266 15 T C 1.675 176.378 174.700 0.006 0.000 1.040 15 T CA 1.138 63.244 62.100 0.010 0.000 1.141 15 T CB -0.195 68.678 68.868 0.009 0.000 0.868 15 T HN 0.130 nan 8.240 nan 0.000 0.444 16 L N 1.518 122.745 121.223 0.006 0.000 2.131 16 L HA -0.008 4.328 4.340 -0.007 0.000 0.210 16 L C 2.297 179.172 176.870 0.008 0.000 1.092 16 L CA 1.383 56.223 54.840 0.001 0.000 0.759 16 L CB -0.778 41.281 42.059 0.000 0.000 0.903 16 L HN 0.079 nan 8.230 nan 0.000 0.435 17 V N 0.112 120.035 119.914 0.015 0.000 2.427 17 V HA -0.215 3.901 4.120 -0.007 0.000 0.248 17 V C 2.982 179.089 176.094 0.023 0.000 1.051 17 V CA 1.953 64.265 62.300 0.021 0.000 1.048 17 V CB -1.177 30.654 31.823 0.013 0.000 0.666 17 V HN 0.671 nan 8.190 nan 0.000 0.456 18 E N 0.183 120.391 120.200 0.013 0.000 2.152 18 E HA -0.226 4.120 4.350 -0.007 0.000 0.192 18 E C 2.094 178.700 176.600 0.010 0.000 0.983 18 E CA 1.346 57.753 56.400 0.012 0.000 0.818 18 E CB -0.401 29.303 29.700 0.007 0.000 0.758 18 E HN 0.705 nan 8.360 nan 0.000 0.467 19 K N -0.802 119.598 120.400 0.000 0.000 2.116 19 K HA 0.099 4.415 4.320 -0.007 0.000 0.203 19 K C 2.182 178.764 176.600 -0.029 0.000 1.052 19 K CA 0.872 57.149 56.287 -0.017 0.000 0.952 19 K CB -0.056 32.429 32.500 -0.026 0.000 0.729 19 K HN 0.224 nan 8.250 nan 0.000 0.446 20 L N 1.424 122.641 121.223 -0.011 0.000 2.005 20 L HA -0.166 4.170 4.340 -0.007 0.000 0.207 20 L C 2.346 179.273 176.870 0.095 0.000 1.072 20 L CA 1.845 56.677 54.840 -0.014 0.000 0.744 20 L CB -0.719 41.378 42.059 0.063 0.000 0.895 20 L HN 0.176 nan 8.230 nan 0.000 0.433 21 S N -1.251 114.540 115.700 0.151 0.000 2.402 21 S HA -0.157 4.308 4.470 -0.007 0.000 0.233 21 S C 2.068 176.748 174.600 0.133 0.000 1.030 21 S CA 1.074 59.383 58.200 0.183 0.000 1.003 21 S CB -1.503 61.748 63.200 0.085 0.000 0.813 21 S HN 0.475 nan 8.310 nan 0.000 0.477 22 G N 1.314 110.148 108.800 0.057 0.000 2.403 22 G HA2 0.184 4.140 3.960 -0.007 0.000 0.216 22 G HA3 0.184 4.140 3.960 -0.007 0.000 0.216 22 G C 1.649 176.551 174.900 0.004 0.000 1.154 22 G CA 0.628 45.746 45.100 0.029 0.000 0.784 22 G HN 0.762 nan 8.290 nan 0.000 0.538 23 A N 0.357 123.141 122.820 -0.061 0.000 1.930 23 A HA 0.156 4.471 4.320 -0.007 0.000 0.217 23 A C 2.117 179.605 177.584 -0.161 0.000 1.175 23 A CA 1.158 53.101 52.037 -0.157 0.000 0.627 23 A CB -0.485 18.343 19.000 -0.286 0.000 0.815 23 A HN 0.266 nan 8.150 nan 0.000 0.443 24 F N -0.187 119.749 119.950 -0.023 0.000 2.186 24 F HA -0.037 4.486 4.527 -0.007 0.000 0.299 24 F C 2.504 178.301 175.800 -0.004 0.000 1.090 24 F CA 1.438 59.428 58.000 -0.017 0.000 1.307 24 F CB -0.299 38.692 39.000 -0.015 0.000 1.019 24 F HN 0.097 nan 8.300 nan 0.000 0.489 25 R N -0.303 120.306 120.500 0.182 0.000 2.148 25 R HA -0.001 4.335 4.340 -0.007 0.000 0.227 25 R C 2.022 178.360 176.300 0.063 0.000 1.103 25 R CA 0.942 57.107 56.100 0.109 0.000 0.983 25 R CB -0.492 29.859 30.300 0.085 0.000 0.874 25 R HN 0.187 nan 8.270 nan 0.000 0.451 26 A N 0.109 122.950 122.820 0.037 0.000 2.259 26 A HA 0.210 4.526 4.320 -0.007 0.000 0.208 26 A C 1.523 179.113 177.584 0.010 0.000 1.201 26 A CA 0.877 52.920 52.037 0.011 0.000 0.824 26 A CB 0.048 19.040 19.000 -0.013 0.000 0.838 26 A HN 0.319 nan 8.150 nan 0.000 0.485 27 A N -2.378 120.463 122.820 0.035 0.000 2.469 27 A HA 0.489 4.805 4.320 -0.007 0.000 0.245 27 A C 1.516 179.134 177.584 0.056 0.000 1.221 27 A CA 0.926 52.986 52.037 0.039 0.000 0.946 27 A CB -0.226 18.803 19.000 0.050 0.000 1.049 27 A HN 1.669 nan 8.150 nan 0.000 0.529 28 G N 0.323 109.157 108.800 0.058 0.000 2.175 28 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.244 28 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.244 28 G C 0.208 175.143 174.900 0.057 0.000 0.982 28 G CA 0.088 45.217 45.100 0.048 0.000 0.641 28 G HN 0.749 nan 8.290 nan 0.000 0.527 29 R N 1.126 121.680 120.500 0.090 0.000 2.368 29 R HA 0.621 4.957 4.340 -0.007 0.000 0.302 29 R C 0.444 176.791 176.300 0.079 0.000 1.002 29 R CA 0.098 56.245 56.100 0.079 0.000 0.929 29 R CB 0.925 31.281 30.300 0.093 0.000 1.073 29 R HN 0.714 nan 8.270 nan 0.000 0.464 30 S N 0.829 116.565 115.700 0.061 0.000 2.564 30 S HA 0.396 4.862 4.470 -0.007 0.000 0.278 30 S C 0.316 175.007 174.600 0.153 0.000 1.333 30 S CA -0.756 57.508 58.200 0.106 0.000 1.048 30 S CB 1.154 64.383 63.200 0.049 0.000 0.900 30 S HN 0.414 nan 8.310 nan 0.000 0.505 31 V N 1.316 121.337 119.914 0.178 0.000 2.823 31 V HA 0.891 5.007 4.120 -0.007 0.000 0.312 31 V C 0.077 176.142 176.094 -0.048 0.000 1.072 31 V CA -0.648 61.682 62.300 0.050 0.000 0.937 31 V CB 1.647 33.485 31.823 0.024 0.000 1.013 31 V HN 1.282 nan 8.190 nan 0.000 0.430 32 A N 2.089 124.744 122.820 -0.275 0.000 2.435 32 A HA 0.992 5.308 4.320 -0.007 0.000 0.304 32 A C -0.313 177.095 177.584 -0.293 0.000 1.064 32 A CA -0.309 51.421 52.037 -0.511 0.000 0.727 32 A CB 2.150 20.500 19.000 -1.084 0.000 1.284 32 A HN 1.095 nan 8.150 nan 0.000 0.415 33 T N -0.927 113.483 114.554 -0.240 0.000 2.906 33 T HA 0.750 5.096 4.350 -0.007 0.000 0.295 33 T C -1.159 173.432 174.700 -0.182 0.000 1.061 33 T CA -0.611 61.387 62.100 -0.170 0.000 1.000 33 T CB 1.349 70.152 68.868 -0.109 0.000 1.103 33 T HN 1.109 nan 8.240 nan 0.000 0.486 34 L N 1.172 122.284 121.223 -0.184 0.000 2.472 34 L HA 0.861 5.196 4.340 -0.007 0.000 0.260 34 L C -1.150 175.539 176.870 -0.302 0.000 0.963 34 L CA -0.554 54.125 54.840 -0.268 0.000 0.829 34 L CB 2.114 43.991 42.059 -0.303 0.000 1.348 34 L HN 1.221 nan 8.230 nan 0.000 0.408 35 A N 3.175 125.762 122.820 -0.390 0.000 2.355 35 A HA 0.837 5.153 4.320 -0.007 0.000 0.317 35 A C -1.619 175.661 177.584 -0.506 0.000 1.094 35 A CA -0.293 51.565 52.037 -0.300 0.000 0.764 35 A CB 0.724 19.645 19.000 -0.133 0.000 1.230 35 A HN 0.440 nan 8.150 nan 0.000 0.448 36 F N 1.966 121.891 119.950 -0.042 0.000 2.469 36 F HA 0.557 5.079 4.527 -0.007 0.000 0.332 36 F C -2.148 173.554 175.800 -0.163 0.000 1.103 36 F CA -2.169 55.781 58.000 -0.083 0.000 0.979 36 F CB 1.929 40.934 39.000 0.008 0.000 1.137 36 F HN 0.312 nan 8.300 nan 0.000 0.463 37 P HA 0.208 nan 4.420 nan 0.000 0.271 37 P C -0.649 176.355 177.300 -0.494 0.000 1.218 37 P CA -0.474 62.494 63.100 -0.219 0.000 0.780 37 P CB 0.531 32.016 31.700 -0.358 0.000 0.901 38 R N 2.424 122.791 120.500 -0.222 0.000 4.164 38 R HA 0.149 4.484 4.340 -0.007 0.000 0.195 38 R C -0.226 176.003 176.300 -0.118 0.000 1.712 38 R CA -0.326 55.646 56.100 -0.213 0.000 1.457 38 R CB -0.863 29.363 30.300 -0.122 0.000 1.387 38 R HN 0.484 nan 8.270 nan 0.000 0.785 39 Y N 0.545 120.870 120.300 0.042 0.000 2.895 39 Y HA -0.087 4.458 4.550 -0.008 0.000 0.334 39 Y C 1.891 177.803 175.900 0.019 0.000 1.261 39 Y CA 1.534 59.658 58.100 0.040 0.000 1.560 39 Y CB 0.066 38.547 38.460 0.035 0.000 1.253 39 Y HN 0.759 nan 8.280 nan 0.000 0.582 40 G N 1.797 110.707 108.800 0.184 0.000 2.304 40 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.252 40 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.252 40 G C 1.062 176.001 174.900 0.064 0.000 1.014 40 G CA 0.618 45.779 45.100 0.101 0.000 0.619 40 G HN 0.616 nan 8.290 nan 0.000 0.525 41 Q N 0.091 119.923 119.800 0.054 0.000 2.402 41 Q HA 0.326 4.662 4.340 -0.007 0.000 0.206 41 Q C 1.006 177.030 176.000 0.041 0.000 0.919 41 Q CA 1.059 56.883 55.803 0.034 0.000 0.923 41 Q CB 0.518 29.263 28.738 0.011 0.000 1.048 41 Q HN 0.883 nan 8.270 nan 0.000 0.515 42 S N -1.900 113.830 115.700 0.050 0.000 2.536 42 S HA 0.274 4.740 4.470 -0.007 0.000 0.271 42 S C 0.591 175.217 174.600 0.043 0.000 1.134 42 S CA -0.831 57.397 58.200 0.046 0.000 0.897 42 S CB 1.628 64.861 63.200 0.055 0.000 1.094 42 S HN -0.109 nan 8.310 nan 0.000 0.473 43 V N 2.369 122.299 119.914 0.027 0.000 2.332 43 V HA -0.180 3.936 4.120 -0.007 0.000 0.248 43 V C 3.049 179.140 176.094 -0.005 0.000 1.055 43 V CA 2.628 64.935 62.300 0.012 0.000 1.038 43 V CB -1.669 30.152 31.823 -0.003 0.000 0.651 43 V HN 1.056 nan 8.190 nan 0.000 0.450 44 A N 0.219 123.032 122.820 -0.011 0.000 1.892 44 A HA -0.219 4.097 4.320 -0.007 0.000 0.218 44 A C 2.457 180.012 177.584 -0.047 0.000 1.188 44 A CA 2.579 54.590 52.037 -0.043 0.000 0.631 44 A CB -0.971 18.012 19.000 -0.028 0.000 0.822 44 A HN 0.618 nan 8.150 nan 0.000 0.447 45 A N -0.722 122.107 122.820 0.015 0.000 1.902 45 A HA 0.006 4.322 4.320 -0.007 0.000 0.217 45 A C 1.988 179.654 177.584 0.137 0.000 1.181 45 A CA 2.344 54.415 52.037 0.057 0.000 0.623 45 A CB -1.524 17.503 19.000 0.046 0.000 0.818 45 A HN 0.713 nan 8.150 nan 0.000 0.443 46 D N -0.022 120.456 120.400 0.130 0.000 2.097 46 D HA -0.065 4.571 4.640 -0.007 0.000 0.197 46 D C 1.815 178.184 176.300 0.115 0.000 0.984 46 D CA 1.447 55.542 54.000 0.159 0.000 0.826 46 D CB -0.426 40.442 40.800 0.113 0.000 0.973 46 D HN 0.277 nan 8.370 nan 0.000 0.460 47 I N 1.176 121.762 120.570 0.027 0.000 2.208 47 I HA -0.159 4.007 4.170 -0.007 0.000 0.245 47 I C 3.229 179.356 176.117 0.016 0.000 1.097 47 I CA 1.495 62.772 61.300 -0.040 0.000 1.363 47 I CB -1.127 36.741 38.000 -0.220 0.000 1.051 47 I HN 0.332 nan 8.210 nan 0.000 0.413 48 A N 0.958 123.739 122.820 -0.065 0.000 1.883 48 A HA -0.155 4.161 4.320 -0.007 0.000 0.217 48 A C 2.605 180.207 177.584 0.030 0.000 1.186 48 A CA 2.141 54.082 52.037 -0.161 0.000 0.624 48 A CB -0.790 17.890 19.000 -0.533 0.000 0.822 48 A HN 0.426 nan 8.150 nan 0.000 0.444 49 A N -0.113 122.815 122.820 0.181 0.000 1.877 49 A HA -0.185 4.131 4.320 -0.007 0.000 0.216 49 A C 1.898 179.608 177.584 0.211 0.000 1.186 49 A CA 1.719 53.905 52.037 0.250 0.000 0.620 49 A CB -0.630 18.523 19.000 0.255 0.000 0.822 49 A HN 0.641 nan 8.150 nan 0.000 0.443 50 E N -0.124 120.178 120.200 0.170 0.000 2.118 50 E HA -0.118 4.227 4.350 -0.007 0.000 0.195 50 E C 2.244 178.906 176.600 0.103 0.000 0.992 50 E CA 1.001 57.477 56.400 0.126 0.000 0.804 50 E CB -0.322 29.481 29.700 0.172 0.000 0.741 50 E HN 0.625 nan 8.360 nan 0.000 0.458 51 A N 1.170 124.095 122.820 0.175 0.000 1.933 51 A HA -0.135 4.181 4.320 -0.007 0.000 0.218 51 A C 2.143 179.729 177.584 0.003 0.000 1.175 51 A CA 0.981 53.083 52.037 0.109 0.000 0.628 51 A CB -0.526 18.535 19.000 0.103 0.000 0.814 51 A HN 0.151 nan 8.150 nan 0.000 0.444 52 L N -1.606 119.595 121.223 -0.036 0.000 2.376 52 L HA -0.093 4.242 4.340 -0.007 0.000 0.219 52 L C 1.431 178.153 176.870 -0.248 0.000 1.133 52 L CA 0.852 55.577 54.840 -0.191 0.000 0.816 52 L CB -0.389 41.501 42.059 -0.281 0.000 0.933 52 L HN 0.477 nan 8.230 nan 0.000 0.449 53 H N -0.821 118.214 119.070 -0.060 0.000 2.505 53 H HA 0.248 4.800 4.556 -0.006 0.000 0.289 53 H C 1.294 176.587 175.328 -0.058 0.000 1.052 53 H CA 0.516 56.532 56.048 -0.055 0.000 1.156 53 H CB 0.532 30.258 29.762 -0.060 0.000 1.507 53 H HN 0.262 nan 8.280 nan 0.000 0.548 54 G N 0.117 108.921 108.800 0.008 0.000 2.159 54 G HA2 -0.233 3.722 3.960 -0.007 0.000 0.227 54 G HA3 -0.233 3.722 3.960 -0.007 0.000 0.227 54 G C 0.175 175.040 174.900 -0.059 0.000 0.986 54 G CA -0.175 44.916 45.100 -0.016 0.000 0.651 54 G HN 0.425 nan 8.290 nan 0.000 0.523 55 E N -0.218 119.907 120.200 -0.124 0.000 2.267 55 E HA 0.528 4.874 4.350 -0.007 0.000 0.258 55 E C 0.384 176.828 176.600 -0.259 0.000 1.074 55 E CA -0.792 55.418 56.400 -0.316 0.000 0.915 55 E CB 0.377 29.696 29.700 -0.634 0.000 1.186 55 E HN 0.386 nan 8.360 nan 0.000 0.439 56 H N -0.371 118.700 119.070 0.002 0.000 2.819 56 H HA -0.188 4.363 4.556 -0.008 0.000 0.323 56 H C 0.940 176.267 175.328 -0.001 0.000 1.243 56 H CA 0.604 56.650 56.048 -0.002 0.000 1.163 56 H CB -2.178 27.579 29.762 -0.008 0.000 1.493 56 H HN 0.961 nan 8.280 nan 0.000 0.434 57 G N 1.654 110.494 108.800 0.066 0.000 2.684 57 G HA2 -0.446 3.510 3.960 -0.007 0.000 0.332 57 G HA3 -0.446 3.510 3.960 -0.007 0.000 0.332 57 G C 0.886 175.812 174.900 0.043 0.000 1.306 57 G CA 1.423 46.550 45.100 0.044 0.000 1.002 57 G HN 0.652 nan 8.290 nan 0.000 0.545 58 D N 1.067 121.491 120.400 0.040 0.000 2.325 58 D HA 0.179 4.814 4.640 -0.007 0.000 0.234 58 D C 2.126 178.450 176.300 0.040 0.000 1.122 58 D CA 0.500 54.521 54.000 0.035 0.000 0.850 58 D CB 0.025 40.841 40.800 0.026 0.000 0.921 58 D HN 0.479 nan 8.370 nan 0.000 0.513 59 L N 0.534 121.788 121.223 0.051 0.000 1.970 59 L HA -0.193 4.142 4.340 -0.007 0.000 0.212 59 L C 2.241 179.134 176.870 0.039 0.000 1.071 59 L CA 1.778 56.643 54.840 0.042 0.000 0.751 59 L CB -0.397 41.695 42.059 0.054 0.000 0.889 59 L HN 0.180 nan 8.230 nan 0.000 0.432 60 A N -0.739 122.107 122.820 0.043 0.000 2.178 60 A HA -0.175 4.141 4.320 -0.007 0.000 0.218 60 A C 2.311 179.946 177.584 0.085 0.000 1.157 60 A CA 1.495 53.563 52.037 0.052 0.000 0.689 60 A CB -0.625 18.390 19.000 0.025 0.000 0.787 60 A HN 0.691 nan 8.150 nan 0.000 0.465 61 S N -1.005 114.735 115.700 0.066 0.000 2.453 61 S HA 0.041 4.507 4.470 -0.007 0.000 0.231 61 S C 1.055 175.696 174.600 0.069 0.000 1.005 61 S CA 0.706 58.946 58.200 0.067 0.000 0.949 61 S CB -0.434 62.794 63.200 0.047 0.000 0.774 61 S HN 0.417 nan 8.310 nan 0.000 0.510 62 S N 0.676 116.414 115.700 0.064 0.000 2.430 62 S HA 0.418 4.883 4.470 -0.007 0.000 0.289 62 S C 0.999 175.649 174.600 0.083 0.000 1.143 62 S CA -0.722 57.518 58.200 0.066 0.000 1.067 62 S CB 1.010 64.240 63.200 0.050 0.000 0.964 62 S HN 0.199 nan 8.310 nan 0.000 0.485 63 V N 6.236 126.203 119.914 0.090 0.000 2.295 63 V HA -0.136 3.980 4.120 -0.007 0.000 0.246 63 V C 1.534 177.587 176.094 -0.068 0.000 1.049 63 V CA 1.809 64.132 62.300 0.038 0.000 1.024 63 V CB -0.947 30.881 31.823 0.009 0.000 0.648 63 V HN 0.952 nan 8.190 nan 0.000 0.447 64 Y N 0.362 120.561 120.300 -0.168 0.000 2.352 64 Y HA -0.035 4.509 4.550 -0.009 0.000 0.292 64 Y C 2.412 178.225 175.900 -0.145 0.000 1.136 64 Y CA 0.940 58.855 58.100 -0.309 0.000 1.227 64 Y CB -0.721 37.476 38.460 -0.438 0.000 0.991 64 Y HN 0.195 nan 8.280 nan 0.000 0.545 65 A N -0.440 122.415 122.820 0.058 0.000 1.897 65 A HA -0.152 4.163 4.320 -0.007 0.000 0.215 65 A C 2.182 179.769 177.584 0.005 0.000 1.181 65 A CA 1.498 53.559 52.037 0.039 0.000 0.620 65 A CB -0.476 18.540 19.000 0.027 0.000 0.821 65 A HN 0.227 nan 8.150 nan 0.000 0.443 66 M N -0.232 119.375 119.600 0.012 0.000 2.099 66 M HA -0.082 4.394 4.480 -0.007 0.000 0.262 66 M C 2.545 178.870 176.300 0.043 0.000 1.067 66 M CA 1.575 56.859 55.300 -0.026 0.000 1.124 66 M CB -1.619 31.068 32.600 0.145 0.000 1.353 66 M HN 0.471 nan 8.290 nan 0.000 0.410 67 A N -0.060 122.848 122.820 0.146 0.000 1.908 67 A HA -0.171 4.144 4.320 -0.007 0.000 0.218 67 A C 2.341 180.097 177.584 0.287 0.000 1.181 67 A CA 2.424 54.616 52.037 0.259 0.000 0.627 67 A CB -1.210 17.855 19.000 0.107 0.000 0.818 67 A HN 0.508 nan 8.150 nan 0.000 0.445 68 T N 0.475 115.171 114.554 0.237 0.000 2.746 68 T HA -0.089 4.256 4.350 -0.007 0.000 0.267 68 T C 1.803 176.544 174.700 0.069 0.000 1.039 68 T CA 1.471 63.709 62.100 0.230 0.000 1.142 68 T CB -0.391 68.605 68.868 0.214 0.000 0.866 68 T HN 0.392 nan 8.240 nan 0.000 0.444 69 L N -0.308 120.881 121.223 -0.057 0.000 2.046 69 L HA -0.057 4.278 4.340 -0.007 0.000 0.208 69 L C 2.341 179.124 176.870 -0.145 0.000 1.077 69 L CA 1.327 56.066 54.840 -0.168 0.000 0.747 69 L CB -0.626 41.229 42.059 -0.339 0.000 0.896 69 L HN 0.209 nan 8.230 nan 0.000 0.432 70 F N 0.148 120.113 119.950 0.025 0.000 2.186 70 F HA -0.130 4.393 4.527 -0.008 0.000 0.299 70 F C 2.583 178.351 175.800 -0.054 0.000 1.090 70 F CA 0.984 58.982 58.000 -0.004 0.000 1.307 70 F CB -0.955 38.045 39.000 0.000 0.000 1.019 70 F HN -0.004 nan 8.300 nan 0.000 0.489 71 A N -0.095 122.798 122.820 0.122 0.000 1.929 71 A HA -0.060 4.255 4.320 -0.007 0.000 0.216 71 A C 2.241 179.803 177.584 -0.038 0.000 1.176 71 A CA 1.018 53.043 52.037 -0.020 0.000 0.628 71 A CB -0.966 18.011 19.000 -0.038 0.000 0.816 71 A HN 0.364 nan 8.150 nan 0.000 0.444 72 L N -0.423 120.800 121.223 -0.001 0.000 2.201 72 L HA -0.164 4.172 4.340 -0.007 0.000 0.212 72 L C 2.332 179.210 176.870 0.012 0.000 1.105 72 L CA 1.498 56.334 54.840 -0.005 0.000 0.775 72 L CB -0.490 41.568 42.059 -0.003 0.000 0.913 72 L HN 0.440 nan 8.230 nan 0.000 0.440 73 D N 0.482 120.907 120.400 0.040 0.000 2.084 73 D HA -0.180 4.456 4.640 -0.007 0.000 0.196 73 D C 2.292 178.658 176.300 0.112 0.000 0.985 73 D CA 1.465 55.525 54.000 0.100 0.000 0.826 73 D CB 0.113 41.017 40.800 0.174 0.000 0.978 73 D HN 0.069 nan 8.370 nan 0.000 0.456 74 R N 0.023 120.514 120.500 -0.016 0.000 2.081 74 R HA -0.022 4.314 4.340 -0.007 0.000 0.235 74 R C 2.436 178.702 176.300 -0.057 0.000 1.131 74 R CA 1.186 57.192 56.100 -0.156 0.000 0.960 74 R CB -0.448 29.587 30.300 -0.441 0.000 0.856 74 R HN 0.196 nan 8.270 nan 0.000 0.436 75 A N 0.667 123.444 122.820 -0.072 0.000 1.958 75 A HA -0.156 4.160 4.320 -0.007 0.000 0.221 75 A C 2.246 179.809 177.584 -0.035 0.000 1.178 75 A CA 1.943 53.940 52.037 -0.067 0.000 0.642 75 A CB -1.031 17.932 19.000 -0.061 0.000 0.816 75 A HN 0.508 nan 8.150 nan 0.000 0.453 76 G N -1.797 107.012 108.800 0.015 0.000 2.744 76 G HA2 0.257 4.213 3.960 -0.007 0.000 0.211 76 G HA3 0.257 4.213 3.960 -0.007 0.000 0.211 76 G C 1.062 176.005 174.900 0.071 0.000 1.143 76 G CA 0.915 46.040 45.100 0.042 0.000 0.788 76 G HN 0.871 nan 8.290 nan 0.000 0.534 77 A N -0.270 122.611 122.820 0.101 0.000 2.430 77 A HA 0.538 4.853 4.320 -0.007 0.000 0.243 77 A C 2.054 179.698 177.584 0.100 0.000 1.254 77 A CA 0.183 52.312 52.037 0.154 0.000 0.914 77 A CB 0.232 19.436 19.000 0.341 0.000 0.998 77 A HN 0.093 nan 8.150 nan 0.000 0.515 78 V N 0.194 120.098 119.914 -0.017 0.000 2.255 78 V HA -0.297 3.819 4.120 -0.007 0.000 0.247 78 V C 2.432 178.489 176.094 -0.061 0.000 1.051 78 V CA 2.340 64.592 62.300 -0.080 0.000 1.018 78 V CB -0.982 30.707 31.823 -0.224 0.000 0.641 78 V HN 0.678 nan 8.190 nan 0.000 0.445 79 H N 0.002 119.108 119.070 0.060 0.000 2.387 79 H HA -0.127 4.425 4.556 -0.007 0.000 0.299 79 H C 2.500 177.858 175.328 0.051 0.000 1.099 79 H CA 1.999 58.076 56.048 0.048 0.000 1.315 79 H CB -0.783 29.003 29.762 0.039 0.000 1.380 79 H HN 0.413 nan 8.280 nan 0.000 0.513 80 T N 1.782 116.433 114.554 0.163 0.000 2.746 80 T HA -0.082 4.264 4.350 -0.007 0.000 0.267 80 T C 2.150 176.898 174.700 0.080 0.000 1.039 80 T CA 0.899 63.063 62.100 0.107 0.000 1.142 80 T CB -0.076 68.844 68.868 0.087 0.000 0.866 80 T HN 0.111 nan 8.240 nan 0.000 0.444 81 I N 1.799 122.422 120.570 0.089 0.000 2.179 81 I HA -0.129 4.037 4.170 -0.007 0.000 0.242 81 I C 2.493 178.642 176.117 0.054 0.000 1.088 81 I CA 1.342 62.681 61.300 0.065 0.000 1.357 81 I CB -1.553 36.499 38.000 0.088 0.000 1.051 81 I HN 0.368 nan 8.210 nan 0.000 0.409 82 Q N 0.497 120.340 119.800 0.072 0.000 2.124 82 Q HA -0.128 4.208 4.340 -0.007 0.000 0.202 82 Q C 2.340 178.385 176.000 0.076 0.000 0.977 82 Q CA 1.567 57.413 55.803 0.072 0.000 0.850 82 Q CB -0.515 28.278 28.738 0.091 0.000 0.901 82 Q HN 0.632 nan 8.270 nan 0.000 0.429 83 G N 1.061 109.914 108.800 0.089 0.000 2.402 83 G HA2 -0.205 3.751 3.960 -0.007 0.000 0.216 83 G HA3 -0.205 3.751 3.960 -0.007 0.000 0.216 83 G C 1.411 176.377 174.900 0.110 0.000 1.162 83 G CA 0.449 45.603 45.100 0.089 0.000 0.777 83 G HN 0.167 nan 8.290 nan 0.000 0.539 84 L N 0.038 121.316 121.223 0.092 0.000 2.083 84 L HA -0.117 4.218 4.340 -0.007 0.000 0.209 84 L C 2.981 179.936 176.870 0.142 0.000 1.083 84 L CA 0.699 55.599 54.840 0.101 0.000 0.752 84 L CB -0.482 41.537 42.059 -0.068 0.000 0.899 84 L HN 0.256 nan 8.230 nan 0.000 0.433 85 C N -0.348 118.995 119.300 0.072 0.000 2.435 85 C HA -0.133 4.323 4.460 -0.007 0.000 0.279 85 C C 3.397 178.428 174.990 0.069 0.000 1.321 85 C CA 1.248 60.300 59.018 0.056 0.000 1.752 85 C CB -1.170 26.586 27.740 0.027 0.000 1.959 85 C HN 0.579 nan 8.230 nan 0.000 0.500 86 R N 0.449 120.992 120.500 0.071 0.000 2.073 86 R HA 0.107 4.442 4.340 -0.007 0.000 0.229 86 R C 2.315 178.639 176.300 0.040 0.000 1.120 86 R CA 1.881 58.010 56.100 0.048 0.000 0.967 86 R CB -1.624 28.702 30.300 0.042 0.000 0.862 86 R HN 0.600 nan 8.270 nan 0.000 0.436 87 G N -1.609 107.236 108.800 0.075 0.000 2.603 87 G HA2 0.240 4.195 3.960 -0.007 0.000 0.214 87 G HA3 0.240 4.195 3.960 -0.007 0.000 0.214 87 G C 0.176 174.987 174.900 -0.149 0.000 1.140 87 G CA 0.172 45.256 45.100 -0.027 0.000 0.800 87 G HN 0.493 nan 8.290 nan 0.000 0.533 88 Y N -0.139 120.145 120.300 -0.027 0.000 2.528 88 Y HA 0.388 4.935 4.550 -0.007 0.000 0.335 88 Y C 0.844 176.713 175.900 -0.052 0.000 1.093 88 Y CA -1.324 56.752 58.100 -0.039 0.000 1.134 88 Y CB 1.563 39.993 38.460 -0.050 0.000 1.253 88 Y HN -0.128 nan 8.280 nan 0.000 0.478 89 D N 0.213 120.669 120.400 0.093 0.000 2.137 89 D HA 0.017 4.652 4.640 -0.007 0.000 0.202 89 D C -0.276 175.996 176.300 -0.046 0.000 0.970 89 D CA 1.413 55.420 54.000 0.012 0.000 0.837 89 D CB 0.367 41.165 40.800 -0.004 0.000 0.981 89 D HN 0.126 nan 8.370 nan 0.000 0.475 90 V N 0.843 120.704 119.914 -0.087 0.000 2.789 90 V HA 0.381 4.497 4.120 -0.007 0.000 0.311 90 V C -0.325 175.654 176.094 -0.191 0.000 1.073 90 V CA -0.816 61.339 62.300 -0.241 0.000 0.921 90 V CB 2.949 34.413 31.823 -0.599 0.000 1.009 90 V HN -0.261 nan 8.190 nan 0.000 0.426 91 V N 5.501 125.300 119.914 -0.192 0.000 2.443 91 V HA 0.527 4.643 4.120 -0.007 0.000 0.293 91 V C -0.422 175.570 176.094 -0.170 0.000 1.021 91 V CA -0.309 61.882 62.300 -0.183 0.000 0.848 91 V CB 1.623 33.358 31.823 -0.146 0.000 0.998 91 V HN 0.692 nan 8.190 nan 0.000 0.424 92 I N 5.791 126.269 120.570 -0.154 0.000 2.377 92 I HA 0.510 4.675 4.170 -0.007 0.000 0.293 92 I C -0.596 175.465 176.117 -0.093 0.000 0.987 92 I CA -0.497 60.742 61.300 -0.102 0.000 1.185 92 I CB 1.633 39.602 38.000 -0.050 0.000 1.341 92 I HN 0.343 nan 8.210 nan 0.000 0.455 93 L N 4.980 126.160 121.223 -0.071 0.000 2.341 93 L HA 0.396 4.732 4.340 -0.007 0.000 0.278 93 L C -0.299 176.589 176.870 0.030 0.000 1.005 93 L CA -0.668 54.154 54.840 -0.031 0.000 0.818 93 L CB 1.749 43.789 42.059 -0.031 0.000 1.259 93 L HN 0.527 nan 8.230 nan 0.000 0.418 94 D N 5.695 126.116 120.400 0.034 0.000 2.468 94 D HA 0.252 4.888 4.640 -0.007 0.000 0.218 94 D C -0.172 176.209 176.300 0.135 0.000 1.155 94 D CA 0.013 54.049 54.000 0.059 0.000 0.924 94 D CB 0.163 40.976 40.800 0.023 0.000 1.029 94 D HN 0.444 nan 8.370 nan 0.000 0.515 95 R N 1.012 121.617 120.500 0.176 0.000 0.930 95 R HA -0.216 4.119 4.340 -0.007 0.000 0.432 95 R C -1.569 174.965 176.300 0.390 0.000 1.364 95 R CA 0.017 56.262 56.100 0.242 0.000 1.105 95 R CB -0.876 29.537 30.300 0.187 0.000 3.282 95 R HN 0.538 nan 8.270 nan 0.000 0.518 96 Y N 0.569 120.949 120.300 0.132 0.000 3.097 96 Y HA 0.338 4.884 4.550 -0.006 0.000 0.291 96 Y C 1.109 177.015 175.900 0.009 0.000 1.799 96 Y CA -0.089 58.036 58.100 0.042 0.000 1.074 96 Y CB 0.218 38.730 38.460 0.087 0.000 1.789 96 Y HN 0.168 nan 8.280 nan 0.000 0.446 97 V N 1.426 120.990 119.914 -0.582 0.000 2.380 97 V HA -0.318 3.798 4.120 -0.007 0.000 0.251 97 V C 2.253 178.376 176.094 0.049 0.000 1.063 97 V CA 2.675 64.730 62.300 -0.408 0.000 1.055 97 V CB -1.690 29.658 31.823 -0.792 0.000 0.657 97 V HN 0.744 nan 8.190 nan 0.000 0.455 98 A N -0.472 122.531 122.820 0.305 0.000 2.024 98 A HA -0.208 4.108 4.320 -0.007 0.000 0.220 98 A C 2.458 180.120 177.584 0.129 0.000 1.164 98 A CA 2.087 54.301 52.037 0.294 0.000 0.643 98 A CB -0.582 18.823 19.000 0.675 0.000 0.806 98 A HN 0.528 nan 8.150 nan 0.000 0.451 99 S N 0.231 116.053 115.700 0.203 0.000 2.382 99 S HA -0.150 4.316 4.470 -0.007 0.000 0.228 99 S C 1.965 176.604 174.600 0.065 0.000 1.027 99 S CA 1.314 59.639 58.200 0.207 0.000 0.991 99 S CB -0.405 62.902 63.200 0.180 0.000 0.823 99 S HN 0.694 nan 8.310 nan 0.000 0.469 100 N N 1.602 120.291 118.700 -0.018 0.000 2.166 100 N HA 0.031 4.766 4.740 -0.007 0.000 0.186 100 N C 1.644 177.124 175.510 -0.049 0.000 1.019 100 N CA 1.267 54.313 53.050 -0.007 0.000 0.856 100 N CB -0.443 38.056 38.487 0.019 0.000 0.993 100 N HN 0.388 nan 8.380 nan 0.000 0.426 101 A N 0.318 123.041 122.820 -0.163 0.000 1.872 101 A HA 0.126 4.441 4.320 -0.007 0.000 0.214 101 A C 2.320 179.680 177.584 -0.374 0.000 1.187 101 A CA 1.767 53.623 52.037 -0.302 0.000 0.614 101 A CB -1.064 17.514 19.000 -0.703 0.000 0.826 101 A HN 0.319 nan 8.150 nan 0.000 0.442 102 A N -1.181 121.339 122.820 -0.500 0.000 1.858 102 A HA -0.110 4.206 4.320 -0.007 0.000 0.216 102 A C 2.121 179.360 177.584 -0.574 0.000 1.190 102 A CA 1.699 53.312 52.037 -0.708 0.000 0.617 102 A CB -0.934 17.198 19.000 -1.446 0.000 0.827 102 A HN 0.576 nan 8.150 nan 0.000 0.443 103 Y N 0.579 120.637 120.300 -0.404 0.000 2.200 103 Y HA -0.145 4.399 4.550 -0.009 0.000 0.290 103 Y C 3.094 178.807 175.900 -0.310 0.000 1.137 103 Y CA 1.609 59.504 58.100 -0.341 0.000 1.163 103 Y CB -0.357 37.936 38.460 -0.278 0.000 0.988 103 Y HN 0.273 nan 8.280 nan 0.000 0.518 104 S N -0.220 115.415 115.700 -0.108 0.000 2.356 104 S HA -0.220 4.245 4.470 -0.007 0.000 0.223 104 S C 2.352 176.841 174.600 -0.184 0.000 1.032 104 S CA 1.020 59.126 58.200 -0.158 0.000 1.005 104 S CB -0.713 62.372 63.200 -0.191 0.000 0.867 104 S HN 0.516 nan 8.310 nan 0.000 0.449 105 A N 1.693 124.392 122.820 -0.202 0.000 1.883 105 A HA 0.042 4.358 4.320 -0.007 0.000 0.217 105 A C 2.366 179.832 177.584 -0.197 0.000 1.186 105 A CA 1.834 53.763 52.037 -0.181 0.000 0.624 105 A CB -1.162 17.709 19.000 -0.214 0.000 0.822 105 A HN 0.524 nan 8.150 nan 0.000 0.444 106 A N -0.451 122.203 122.820 -0.277 0.000 1.933 106 A HA -0.155 4.161 4.320 -0.007 0.000 0.218 106 A C 2.226 179.627 177.584 -0.305 0.000 1.175 106 A CA 1.487 53.331 52.037 -0.322 0.000 0.628 106 A CB -0.451 18.309 19.000 -0.399 0.000 0.814 106 A HN 0.545 nan 8.150 nan 0.000 0.444 107 R N -0.873 119.491 120.500 -0.227 0.000 2.148 107 R HA 0.049 4.384 4.340 -0.007 0.000 0.227 107 R C 1.156 177.456 176.300 0.001 0.000 1.103 107 R CA 1.058 57.073 56.100 -0.142 0.000 0.983 107 R CB -0.281 29.943 30.300 -0.127 0.000 0.874 107 R HN 0.492 nan 8.270 nan 0.000 0.451 108 L N -0.749 120.474 121.223 0.000 0.000 2.607 108 L HA 0.142 4.478 4.340 -0.007 0.000 0.228 108 L C -0.393 176.588 176.870 0.185 0.000 1.123 108 L CA -0.088 54.811 54.840 0.097 0.000 0.890 108 L CB -0.100 41.987 42.059 0.045 0.000 1.103 108 L HN 0.246 nan 8.230 nan 0.000 0.468 109 H N -0.407 118.621 119.070 -0.070 0.000 2.770 109 H HA -0.171 4.384 4.556 -0.002 0.000 0.309 109 H C 0.069 175.361 175.328 -0.060 0.000 1.206 109 H CA 0.449 56.458 56.048 -0.065 0.000 1.147 109 H CB -1.723 28.011 29.762 -0.047 0.000 1.422 109 H HN 0.489 nan 8.280 nan 0.000 0.420 110 E N -0.091 120.104 120.200 -0.007 0.000 2.264 110 E HA 0.442 4.787 4.350 -0.007 0.000 0.260 110 E C 0.438 176.996 176.600 -0.071 0.000 0.961 110 E CA -0.996 55.391 56.400 -0.022 0.000 0.834 110 E CB 1.110 30.799 29.700 -0.018 0.000 1.230 110 E HN 0.476 nan 8.360 nan 0.000 0.412 111 N N -0.730 117.933 118.700 -0.062 0.000 2.563 111 N HA 0.359 5.095 4.740 -0.007 0.000 0.288 111 N C 0.217 175.664 175.510 -0.105 0.000 1.246 111 N CA -0.405 52.591 53.050 -0.090 0.000 0.946 111 N CB 0.422 38.871 38.487 -0.063 0.000 1.213 111 N HN 0.415 nan 8.380 nan 0.000 0.578 112 A N -1.080 121.660 122.820 -0.134 0.000 2.131 112 A HA 0.042 4.358 4.320 -0.007 0.000 0.220 112 A C 1.729 179.277 177.584 -0.060 0.000 1.158 112 A CA 1.665 53.605 52.037 -0.162 0.000 0.665 112 A CB -1.339 17.548 19.000 -0.190 0.000 0.795 112 A HN 0.815 nan 8.150 nan 0.000 0.460 113 A N -0.717 122.092 122.820 -0.020 0.000 2.308 113 A HA 0.505 4.820 4.320 -0.007 0.000 0.217 113 A C 1.379 178.990 177.584 0.044 0.000 1.216 113 A CA 0.619 52.675 52.037 0.032 0.000 0.864 113 A CB -0.643 18.372 19.000 0.025 0.000 0.902 113 A HN 0.652 nan 8.150 nan 0.000 0.499 114 G N -0.396 108.417 108.800 0.022 0.000 2.631 114 G HA2 0.251 4.207 3.960 -0.007 0.000 0.271 114 G HA3 0.251 4.207 3.960 -0.007 0.000 0.271 114 G C 0.684 175.634 174.900 0.083 0.000 1.302 114 G CA -0.252 44.871 45.100 0.039 0.000 1.002 114 G HN 0.349 nan 8.290 nan 0.000 0.519 115 K N -0.115 120.344 120.400 0.098 0.000 2.155 115 K HA 0.007 4.323 4.320 -0.007 0.000 0.203 115 K C 2.745 179.479 176.600 0.223 0.000 1.052 115 K CA 1.002 57.383 56.287 0.156 0.000 0.948 115 K CB -0.094 32.492 32.500 0.143 0.000 0.728 115 K HN 0.379 nan 8.250 nan 0.000 0.448 116 A N 1.941 124.852 122.820 0.151 0.000 1.877 116 A HA -0.099 4.216 4.320 -0.007 0.000 0.216 116 A C 2.444 180.131 177.584 0.172 0.000 1.186 116 A CA 1.816 53.915 52.037 0.103 0.000 0.620 116 A CB -0.685 18.276 19.000 -0.066 0.000 0.822 116 A HN 0.307 nan 8.150 nan 0.000 0.443 117 A N -0.315 122.564 122.820 0.098 0.000 1.933 117 A HA 0.201 4.517 4.320 -0.007 0.000 0.218 117 A C 2.438 180.239 177.584 0.362 0.000 1.175 117 A CA 1.946 54.048 52.037 0.108 0.000 0.628 117 A CB -0.848 18.115 19.000 -0.061 0.000 0.814 117 A HN 1.026 nan 8.150 nan 0.000 0.444 118 A N -1.750 121.258 122.820 0.314 0.000 1.968 118 A HA -0.078 4.237 4.320 -0.007 0.000 0.217 118 A C 1.931 179.700 177.584 0.308 0.000 1.169 118 A CA 1.334 53.557 52.037 0.310 0.000 0.638 118 A CB -0.756 18.381 19.000 0.229 0.000 0.812 118 A HN 0.838 nan 8.150 nan 0.000 0.446 119 W N 0.604 121.994 121.300 0.151 0.000 2.379 119 W HA -0.163 4.497 4.660 -0.000 0.000 0.307 119 W C 1.898 178.482 176.519 0.109 0.000 1.200 119 W CA 2.160 59.589 57.345 0.140 0.000 1.297 119 W CB -0.317 29.258 29.460 0.192 0.000 1.140 119 W HN 0.084 nan 8.180 nan 0.000 0.507 120 V N 1.231 121.323 119.914 0.297 0.000 2.332 120 V HA -0.358 3.758 4.120 -0.007 0.000 0.248 120 V C 2.594 178.671 176.094 -0.029 0.000 1.055 120 V CA 2.152 64.488 62.300 0.060 0.000 1.038 120 V CB -1.059 30.906 31.823 0.237 0.000 0.651 120 V HN 0.261 nan 8.190 nan 0.000 0.450 121 Q N -0.070 119.854 119.800 0.207 0.000 2.002 121 Q HA -0.214 4.122 4.340 -0.007 0.000 0.204 121 Q C 2.531 178.529 176.000 -0.003 0.000 0.988 121 Q CA 1.870 57.762 55.803 0.147 0.000 0.843 121 Q CB -0.321 28.514 28.738 0.161 0.000 0.908 121 Q HN 0.605 nan 8.270 nan 0.000 0.420 122 R N -0.144 120.320 120.500 -0.061 0.000 2.083 122 R HA -0.111 4.225 4.340 -0.007 0.000 0.237 122 R C 2.310 178.470 176.300 -0.233 0.000 1.137 122 R CA 1.104 57.131 56.100 -0.122 0.000 0.951 122 R CB -0.246 29.991 30.300 -0.106 0.000 0.851 122 R HN 0.260 nan 8.270 nan 0.000 0.434 123 I N 1.023 121.324 120.570 -0.447 0.000 2.235 123 I HA -0.149 4.016 4.170 -0.007 0.000 0.241 123 I C 2.196 178.090 176.117 -0.372 0.000 1.085 123 I CA 1.407 62.408 61.300 -0.499 0.000 1.378 123 I CB -1.106 36.341 38.000 -0.923 0.000 1.076 123 I HN 0.197 nan 8.210 nan 0.000 0.415 124 E N 0.255 120.198 120.200 -0.429 0.000 2.051 124 E HA -0.125 4.221 4.350 -0.007 0.000 0.189 124 E C 2.255 178.635 176.600 -0.365 0.000 0.979 124 E CA 1.158 57.284 56.400 -0.457 0.000 0.803 124 E CB -0.133 29.171 29.700 -0.661 0.000 0.761 124 E HN 0.301 nan 8.360 nan 0.000 0.451 125 F N 0.994 120.828 119.950 -0.194 0.000 2.147 125 F HA 0.079 4.602 4.527 -0.006 0.000 0.291 125 F C 2.468 178.183 175.800 -0.141 0.000 1.093 125 F CA 0.890 58.786 58.000 -0.173 0.000 1.263 125 F CB -0.952 37.922 39.000 -0.210 0.000 1.036 125 F HN -0.039 nan 8.300 nan 0.000 0.481 126 A N -0.092 122.763 122.820 0.058 0.000 1.872 126 A HA -0.110 4.206 4.320 -0.007 0.000 0.214 126 A C 2.316 179.879 177.584 -0.035 0.000 1.187 126 A CA 1.657 53.691 52.037 -0.005 0.000 0.614 126 A CB -0.649 18.337 19.000 -0.025 0.000 0.826 126 A HN 0.296 nan 8.150 nan 0.000 0.442 127 R N -0.551 119.905 120.500 -0.073 0.000 2.057 127 R HA 0.157 4.493 4.340 -0.007 0.000 0.224 127 R C 1.787 178.041 176.300 -0.077 0.000 1.136 127 R CA 1.003 57.055 56.100 -0.079 0.000 0.968 127 R CB -0.284 29.949 30.300 -0.112 0.000 0.863 127 R HN 0.451 nan 8.270 nan 0.000 0.433 128 L N -0.178 120.982 121.223 -0.106 0.000 2.395 128 L HA 0.189 4.525 4.340 -0.007 0.000 0.218 128 L C 1.115 177.940 176.870 -0.074 0.000 1.130 128 L CA 0.674 55.455 54.840 -0.100 0.000 0.826 128 L CB 0.053 42.027 42.059 -0.141 0.000 0.941 128 L HN 0.684 nan 8.230 nan 0.000 0.451 129 G N 0.323 109.097 108.800 -0.045 0.000 2.147 129 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.244 129 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.244 129 G C 0.174 175.085 174.900 0.018 0.000 1.005 129 G CA -0.399 44.695 45.100 -0.010 0.000 0.713 129 G HN 0.085 nan 8.290 nan 0.000 0.515 130 L N 1.723 122.958 121.223 0.021 0.000 2.455 130 L HA 0.280 4.616 4.340 -0.007 0.000 0.272 130 L C -1.029 175.984 176.870 0.238 0.000 1.174 130 L CA -1.112 53.779 54.840 0.084 0.000 0.869 130 L CB 0.059 42.081 42.059 -0.060 0.000 1.130 130 L HN 0.122 nan 8.230 nan 0.000 0.474 131 P HA 0.103 nan 4.420 nan 0.000 0.271 131 P C -0.537 176.923 177.300 0.267 0.000 1.216 131 P CA -0.428 62.777 63.100 0.176 0.000 0.771 131 P CB 0.884 32.650 31.700 0.109 0.000 0.864 132 K N 4.021 124.442 120.400 0.035 0.000 2.326 132 K HA 0.212 4.527 4.320 -0.007 0.000 0.275 132 K C -1.736 174.881 176.600 0.028 0.000 1.018 132 K CA -1.333 54.887 56.287 -0.113 0.000 0.962 132 K CB -0.067 32.139 32.500 -0.491 0.000 0.953 132 K HN 0.457 nan 8.250 nan 0.000 0.475 133 P HA 0.029 nan 4.420 nan 0.000 0.275 133 P C -0.468 176.793 177.300 -0.065 0.000 1.228 133 P CA -0.195 62.928 63.100 0.038 0.000 0.786 133 P CB 0.817 32.574 31.700 0.096 0.000 0.927 134 D N 0.612 120.976 120.400 -0.060 0.000 2.183 134 D HA -0.043 4.593 4.640 -0.007 0.000 0.203 134 D C 0.035 176.146 176.300 -0.315 0.000 0.969 134 D CA 1.638 55.544 54.000 -0.158 0.000 0.842 134 D CB 0.137 40.916 40.800 -0.035 0.000 0.957 134 D HN 0.455 nan 8.370 nan 0.000 0.484 135 W N 0.264 121.515 121.300 -0.081 0.000 3.127 135 W HA 0.379 5.034 4.660 -0.007 0.000 0.330 135 W C -0.664 175.735 176.519 -0.200 0.000 1.187 135 W CA -0.698 56.585 57.345 -0.103 0.000 1.198 135 W CB 1.538 30.970 29.460 -0.047 0.000 1.408 135 W HN -0.425 nan 8.180 nan 0.000 0.529 136 Q N 2.037 121.791 119.800 -0.076 0.000 2.303 136 Q HA 0.488 4.824 4.340 -0.007 0.000 0.267 136 Q C -1.118 174.696 176.000 -0.310 0.000 1.011 136 Q CA -0.729 54.785 55.803 -0.482 0.000 0.740 136 Q CB 2.482 30.381 28.738 -1.400 0.000 1.250 136 Q HN 0.220 nan 8.270 nan 0.000 0.458 137 V N 3.481 123.324 119.914 -0.118 0.000 2.407 137 V HA 0.301 4.417 4.120 -0.007 0.000 0.278 137 V C -0.495 175.634 176.094 0.058 0.000 1.037 137 V CA -0.728 61.588 62.300 0.027 0.000 0.900 137 V CB 1.172 33.004 31.823 0.014 0.000 0.983 137 V HN 0.560 nan 8.190 nan 0.000 0.459 138 L N 6.742 128.088 121.223 0.206 0.000 2.264 138 L HA 0.518 4.854 4.340 -0.007 0.000 0.287 138 L C -0.477 176.425 176.870 0.054 0.000 1.039 138 L CA -0.353 54.591 54.840 0.174 0.000 0.829 138 L CB 1.088 43.345 42.059 0.329 0.000 1.211 138 L HN 0.628 nan 8.230 nan 0.000 0.427 139 L N 6.040 127.255 121.223 -0.013 0.000 2.401 139 L HA 0.553 4.889 4.340 -0.007 0.000 0.283 139 L C 0.286 177.138 176.870 -0.029 0.000 1.151 139 L CA -0.017 54.816 54.840 -0.012 0.000 0.942 139 L CB -0.009 42.042 42.059 -0.013 0.000 1.283 139 L HN 0.767 nan 8.230 nan 0.000 0.442 140 A N 5.228 128.042 122.820 -0.011 0.000 2.409 140 A HA 0.641 4.957 4.320 -0.007 0.000 0.262 140 A C -0.376 177.205 177.584 -0.005 0.000 1.113 140 A CA 0.175 52.204 52.037 -0.013 0.000 0.790 140 A CB 0.341 19.342 19.000 0.001 0.000 1.046 140 A HN 1.094 nan 8.150 nan 0.000 0.496 141 V N 0.229 120.141 119.914 -0.004 0.000 3.120 141 V HA 0.766 4.881 4.120 -0.007 0.000 0.303 141 V C -0.008 176.089 176.094 0.005 0.000 1.238 141 V CA -0.386 61.916 62.300 0.003 0.000 1.008 141 V CB 1.187 33.015 31.823 0.008 0.000 1.064 141 V HN 1.359 nan 8.190 nan 0.000 0.434 142 S N 1.936 117.640 115.700 0.005 0.000 2.549 142 S HA 0.485 4.950 4.470 -0.007 0.000 0.286 142 S C 1.413 176.018 174.600 0.009 0.000 1.314 142 S CA 0.143 58.346 58.200 0.004 0.000 1.062 142 S CB 1.184 64.386 63.200 0.004 0.000 0.865 142 S HN 2.104 nan 8.310 nan 0.000 0.498 143 A N 2.734 125.558 122.820 0.006 0.000 1.940 143 A HA 0.019 4.335 4.320 -0.007 0.000 0.219 143 A C 2.376 179.968 177.584 0.014 0.000 1.176 143 A CA 1.929 53.972 52.037 0.009 0.000 0.631 143 A CB -1.829 17.171 19.000 -0.001 0.000 0.814 143 A HN 1.173 nan 8.150 nan 0.000 0.446 144 E N -0.841 119.365 120.200 0.010 0.000 2.051 144 E HA 0.050 4.396 4.350 -0.007 0.000 0.192 144 E C 2.368 178.977 176.600 0.015 0.000 0.991 144 E CA 2.201 58.608 56.400 0.012 0.000 0.799 144 E CB -1.570 28.135 29.700 0.008 0.000 0.748 144 E HN 1.274 nan 8.360 nan 0.000 0.449 145 L N 0.504 121.736 121.223 0.014 0.000 2.083 145 L HA 0.460 4.795 4.340 -0.007 0.000 0.209 145 L C 3.054 179.937 176.870 0.022 0.000 1.083 145 L CA 2.638 57.487 54.840 0.016 0.000 0.752 145 L CB -1.633 40.433 42.059 0.012 0.000 0.899 145 L HN 0.709 nan 8.230 nan 0.000 0.433 146 A N -0.028 122.807 122.820 0.026 0.000 1.873 146 A HA 0.094 4.410 4.320 -0.007 0.000 0.215 146 A C 2.784 180.393 177.584 0.042 0.000 1.186 146 A CA 1.790 53.849 52.037 0.037 0.000 0.616 146 A CB -1.436 17.591 19.000 0.045 0.000 0.823 146 A HN 0.917 nan 8.150 nan 0.000 0.442 147 G N -0.673 108.150 108.800 0.039 0.000 2.432 147 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.219 147 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.219 147 G C 1.494 176.414 174.900 0.034 0.000 1.135 147 G CA 1.133 46.257 45.100 0.040 0.000 0.767 147 G HN 0.470 nan 8.290 nan 0.000 0.550 148 E N 0.833 121.050 120.200 0.028 0.000 2.072 148 E HA -0.105 4.241 4.350 -0.007 0.000 0.191 148 E C 2.433 179.048 176.600 0.025 0.000 0.985 148 E CA 0.706 57.120 56.400 0.023 0.000 0.801 148 E CB -0.272 29.439 29.700 0.018 0.000 0.750 148 E HN 0.494 nan 8.360 nan 0.000 0.452 149 R N -0.047 120.469 120.500 0.028 0.000 2.092 149 R HA -0.031 4.305 4.340 -0.007 0.000 0.231 149 R C 2.350 178.671 176.300 0.034 0.000 1.119 149 R CA 1.415 57.532 56.100 0.029 0.000 0.970 149 R CB -0.026 30.292 30.300 0.030 0.000 0.864 149 R HN 0.019 nan 8.270 nan 0.000 0.440 150 S N 0.410 116.135 115.700 0.041 0.000 2.383 150 S HA -0.055 4.411 4.470 -0.007 0.000 0.227 150 S C 1.802 176.426 174.600 0.039 0.000 1.026 150 S CA 1.009 59.237 58.200 0.047 0.000 0.981 150 S CB -0.110 63.126 63.200 0.059 0.000 0.818 150 S HN 0.406 nan 8.310 nan 0.000 0.472 151 R N 0.568 121.088 120.500 0.034 0.000 2.092 151 R HA -0.005 4.331 4.340 -0.007 0.000 0.231 151 R C 2.646 178.961 176.300 0.025 0.000 1.119 151 R CA 1.132 57.250 56.100 0.029 0.000 0.970 151 R CB -0.658 29.657 30.300 0.025 0.000 0.864 151 R HN 0.461 nan 8.270 nan 0.000 0.440 152 G N 0.711 109.525 108.800 0.023 0.000 2.408 152 G HA2 -0.273 3.682 3.960 -0.007 0.000 0.217 152 G HA3 -0.273 3.682 3.960 -0.007 0.000 0.217 152 G C 1.488 176.399 174.900 0.019 0.000 1.150 152 G CA 0.328 45.440 45.100 0.019 0.000 0.776 152 G HN 0.197 nan 8.290 nan 0.000 0.542 153 R N 0.466 120.980 120.500 0.023 0.000 2.096 153 R HA 0.053 4.388 4.340 -0.007 0.000 0.235 153 R C 2.813 179.126 176.300 0.022 0.000 1.127 153 R CA 1.541 57.655 56.100 0.023 0.000 0.968 153 R CB -0.323 29.995 30.300 0.030 0.000 0.861 153 R HN 0.283 nan 8.270 nan 0.000 0.440 154 A N -0.026 122.809 122.820 0.026 0.000 1.930 154 A HA -0.129 4.186 4.320 -0.007 0.000 0.217 154 A C 1.952 179.546 177.584 0.018 0.000 1.175 154 A CA 0.964 53.016 52.037 0.026 0.000 0.627 154 A CB -0.310 18.709 19.000 0.033 0.000 0.815 154 A HN 0.288 nan 8.150 nan 0.000 0.443 155 Q N -0.143 119.666 119.800 0.017 0.000 2.124 155 Q HA -0.164 4.172 4.340 -0.007 0.000 0.202 155 Q C 2.044 178.049 176.000 0.009 0.000 0.977 155 Q CA 1.863 57.673 55.803 0.012 0.000 0.850 155 Q CB -0.286 28.460 28.738 0.012 0.000 0.901 155 Q HN 0.921 nan 8.270 nan 0.000 0.429 156 R N -0.219 120.287 120.500 0.009 0.000 2.334 156 R HA 0.176 4.512 4.340 -0.007 0.000 0.216 156 R C -0.258 176.044 176.300 0.004 0.000 0.905 156 R CA 0.169 56.273 56.100 0.006 0.000 1.064 156 R CB 0.548 30.853 30.300 0.007 0.000 1.046 156 R HN -0.182 nan 8.270 nan 0.000 0.508 157 D N 1.216 121.618 120.400 0.004 0.000 2.375 157 D HA 0.149 4.785 4.640 -0.007 0.000 0.241 157 D C -1.925 174.372 176.300 -0.005 0.000 1.361 157 D CA -2.046 51.954 54.000 -0.001 0.000 0.995 157 D CB 2.186 42.986 40.800 -0.000 0.000 1.312 157 D HN -0.133 nan 8.370 nan 0.000 0.576 158 P HA -0.071 nan 4.420 nan 0.000 0.217 158 P C 1.057 178.340 177.300 -0.029 0.000 1.148 158 P CA 0.740 63.831 63.100 -0.015 0.000 0.828 158 P CB 0.340 32.030 31.700 -0.017 0.000 0.783 159 G N -0.702 108.075 108.800 -0.038 0.000 3.314 159 G HA2 0.006 3.962 3.960 -0.007 0.000 0.238 159 G HA3 0.006 3.962 3.960 -0.007 0.000 0.238 159 G C 1.171 176.032 174.900 -0.065 0.000 1.184 159 G CA -0.182 44.878 45.100 -0.065 0.000 0.806 159 G HN 0.151 nan 8.290 nan 0.000 0.536 160 R N 0.404 120.888 120.500 -0.028 0.000 2.690 160 R HA 0.501 4.836 4.340 -0.007 0.000 0.419 160 R C 0.752 177.076 176.300 0.041 0.000 1.090 160 R CA -0.366 55.734 56.100 -0.001 0.000 1.064 160 R CB -0.326 29.977 30.300 0.005 0.000 1.391 160 R HN 0.126 nan 8.270 nan 0.000 0.586 161 A N 0.992 123.846 122.820 0.056 0.000 2.483 161 A HA 0.257 4.573 4.320 -0.007 0.000 0.238 161 A C -0.007 177.670 177.584 0.155 0.000 1.070 161 A CA -0.042 52.052 52.037 0.096 0.000 0.770 161 A CB 0.209 19.271 19.000 0.103 0.000 1.008 161 A HN 0.485 nan 8.150 nan 0.000 0.497 162 R N 0.622 121.171 120.500 0.083 0.000 2.734 162 R HA 0.215 4.551 4.340 -0.007 0.000 0.266 162 R C -0.326 175.933 176.300 -0.068 0.000 1.044 162 R CA 0.439 56.562 56.100 0.039 0.000 1.128 162 R CB 0.284 30.601 30.300 0.028 0.000 1.010 162 R HN 0.904 nan 8.270 nan 0.000 0.461 163 D N 0.197 120.483 120.400 -0.191 0.000 2.487 163 D HA 0.104 4.739 4.640 -0.007 0.000 0.262 163 D C 0.230 176.408 176.300 -0.205 0.000 1.130 163 D CA -0.748 52.958 54.000 -0.490 0.000 1.038 163 D CB 0.346 40.785 40.800 -0.602 0.000 1.142 163 D HN 0.244 nan 8.370 nan 0.000 0.575 164 N N -1.121 117.457 118.700 -0.205 0.000 2.037 164 N HA -0.236 4.500 4.740 -0.007 0.000 0.196 164 N C 1.372 176.978 175.510 0.160 0.000 1.034 164 N CA 1.554 54.591 53.050 -0.022 0.000 0.861 164 N CB -0.401 38.077 38.487 -0.015 0.000 1.039 164 N HN 0.369 nan 8.380 nan 0.000 0.427 165 Y N 1.077 121.377 120.300 -0.000 0.000 2.224 165 Y HA -0.085 4.459 4.550 -0.009 0.000 0.289 165 Y C 2.055 177.995 175.900 0.067 0.000 1.146 165 Y CA 0.767 58.901 58.100 0.057 0.000 1.182 165 Y CB -0.783 37.719 38.460 0.069 0.000 0.983 165 Y HN 0.290 nan 8.280 nan 0.000 0.524 166 E N -0.244 120.076 120.200 0.199 0.000 2.268 166 E HA -0.136 4.209 4.350 -0.007 0.000 0.195 166 E C 1.974 178.628 176.600 0.090 0.000 0.995 166 E CA 0.580 57.059 56.400 0.132 0.000 0.836 166 E CB -0.120 29.631 29.700 0.086 0.000 0.763 166 E HN 0.440 nan 8.360 nan 0.000 0.491 167 R N 0.632 121.178 120.500 0.076 0.000 2.276 167 R HA 0.019 4.354 4.340 -0.007 0.000 0.196 167 R C 0.385 176.720 176.300 0.058 0.000 0.961 167 R CA 0.238 56.371 56.100 0.054 0.000 1.024 167 R CB 0.240 30.562 30.300 0.036 0.000 0.940 167 R HN -0.038 nan 8.270 nan 0.000 0.480 168 D N 0.647 121.093 120.400 0.077 0.000 2.479 168 D HA 0.173 4.809 4.640 -0.007 0.000 0.218 168 D C 0.736 177.058 176.300 0.037 0.000 1.131 168 D CA -0.178 53.856 54.000 0.057 0.000 0.916 168 D CB 1.157 41.995 40.800 0.064 0.000 1.022 168 D HN 0.106 nan 8.370 nan 0.000 0.515 169 A N 3.853 126.689 122.820 0.028 0.000 1.940 169 A HA -0.213 4.103 4.320 -0.007 0.000 0.219 169 A C 1.868 179.449 177.584 -0.006 0.000 1.176 169 A CA 1.367 53.414 52.037 0.016 0.000 0.631 169 A CB -0.139 18.870 19.000 0.015 0.000 0.814 169 A HN 0.480 nan 8.150 nan 0.000 0.446 170 E N -0.532 119.661 120.200 -0.012 0.000 2.072 170 E HA -0.134 4.212 4.350 -0.007 0.000 0.191 170 E C 1.860 178.408 176.600 -0.087 0.000 0.985 170 E CA 1.047 57.424 56.400 -0.038 0.000 0.801 170 E CB -0.399 29.290 29.700 -0.018 0.000 0.750 170 E HN 0.518 nan 8.360 nan 0.000 0.452 171 L N 0.755 121.928 121.223 -0.084 0.000 2.046 171 L HA -0.190 4.146 4.340 -0.007 0.000 0.208 171 L C 1.846 178.622 176.870 -0.156 0.000 1.077 171 L CA 1.760 56.512 54.840 -0.147 0.000 0.747 171 L CB -0.345 41.645 42.059 -0.116 0.000 0.896 171 L HN 0.043 nan 8.230 nan 0.000 0.432 172 Q N -0.402 119.355 119.800 -0.072 0.000 2.124 172 Q HA -0.225 4.111 4.340 -0.007 0.000 0.202 172 Q C 2.197 178.145 176.000 -0.086 0.000 0.977 172 Q CA 1.873 57.643 55.803 -0.055 0.000 0.850 172 Q CB -0.311 28.440 28.738 0.023 0.000 0.901 172 Q HN 0.707 nan 8.270 nan 0.000 0.429 173 Q N -0.000 119.753 119.800 -0.079 0.000 2.049 173 Q HA -0.054 4.282 4.340 -0.007 0.000 0.198 173 Q C 2.203 178.134 176.000 -0.115 0.000 0.971 173 Q CA 0.814 56.572 55.803 -0.075 0.000 0.833 173 Q CB -0.077 28.627 28.738 -0.057 0.000 0.896 173 Q HN 0.285 nan 8.270 nan 0.000 0.434 174 R N 0.000 120.402 120.500 -0.163 0.000 2.081 174 R HA -0.084 4.251 4.340 -0.007 0.000 0.235 174 R C 2.306 178.456 176.300 -0.250 0.000 1.131 174 R CA 1.631 57.606 56.100 -0.208 0.000 0.960 174 R CB -0.487 29.643 30.300 -0.284 0.000 0.856 174 R HN 0.228 nan 8.270 nan 0.000 0.436 175 T N 0.104 114.468 114.554 -0.318 0.000 2.788 175 T HA -0.116 4.229 4.350 -0.007 0.000 0.268 175 T C 1.869 176.415 174.700 -0.256 0.000 1.044 175 T CA 1.486 63.307 62.100 -0.465 0.000 1.139 175 T CB -0.418 67.999 68.868 -0.752 0.000 0.867 175 T HN 0.547 nan 8.240 nan 0.000 0.454 176 G N 1.046 109.781 108.800 -0.109 0.000 2.421 176 G HA2 -0.046 3.909 3.960 -0.007 0.000 0.216 176 G HA3 -0.046 3.909 3.960 -0.007 0.000 0.216 176 G C 1.824 176.717 174.900 -0.012 0.000 1.171 176 G CA 0.844 45.954 45.100 0.017 0.000 0.775 176 G HN 0.574 nan 8.290 nan 0.000 0.543 177 A N 0.017 122.790 122.820 -0.078 0.000 1.930 177 A HA 0.120 4.436 4.320 -0.007 0.000 0.217 177 A C 2.586 180.098 177.584 -0.119 0.000 1.175 177 A CA 1.744 53.729 52.037 -0.086 0.000 0.627 177 A CB -0.481 18.462 19.000 -0.094 0.000 0.815 177 A HN 0.253 nan 8.150 nan 0.000 0.443 178 V N -1.580 118.225 119.914 -0.182 0.000 2.307 178 V HA -0.246 3.870 4.120 -0.007 0.000 0.245 178 V C 2.326 178.279 176.094 -0.235 0.000 1.045 178 V CA 1.790 63.942 62.300 -0.246 0.000 1.024 178 V CB -1.068 30.541 31.823 -0.356 0.000 0.651 178 V HN 0.608 nan 8.190 nan 0.000 0.449 179 Y N 0.959 121.107 120.300 -0.253 0.000 2.114 179 Y HA -0.269 4.278 4.550 -0.006 0.000 0.282 179 Y C 2.562 178.267 175.900 -0.326 0.000 1.165 179 Y CA 1.409 59.350 58.100 -0.264 0.000 1.148 179 Y CB -1.047 37.333 38.460 -0.134 0.000 0.972 179 Y HN 0.201 nan 8.280 nan 0.000 0.504 180 A N -0.226 122.564 122.820 -0.050 0.000 1.972 180 A HA -0.205 4.111 4.320 -0.007 0.000 0.219 180 A C 2.085 179.570 177.584 -0.166 0.000 1.169 180 A CA 1.874 53.849 52.037 -0.104 0.000 0.635 180 A CB -0.538 18.426 19.000 -0.059 0.000 0.810 180 A HN 0.574 nan 8.150 nan 0.000 0.446 181 E N -0.206 119.889 120.200 -0.175 0.000 2.076 181 E HA -0.050 4.296 4.350 -0.007 0.000 0.190 181 E C 1.918 178.372 176.600 -0.244 0.000 0.979 181 E CA 0.799 57.096 56.400 -0.172 0.000 0.807 181 E CB -0.263 29.349 29.700 -0.146 0.000 0.761 181 E HN 0.607 nan 8.360 nan 0.000 0.454 182 L N 0.911 121.918 121.223 -0.359 0.000 2.042 182 L HA -0.228 4.108 4.340 -0.007 0.000 0.210 182 L C 2.621 179.043 176.870 -0.748 0.000 1.076 182 L CA 1.147 55.705 54.840 -0.469 0.000 0.749 182 L CB -0.542 41.173 42.059 -0.573 0.000 0.893 182 L HN 0.160 nan 8.230 nan 0.000 0.432 183 A N 0.016 122.219 122.820 -1.029 0.000 1.877 183 A HA -0.155 4.161 4.320 -0.007 0.000 0.216 183 A C 2.509 179.888 177.584 -0.340 0.000 1.186 183 A CA 1.695 53.127 52.037 -1.009 0.000 0.620 183 A CB -0.768 17.931 19.000 -0.502 0.000 0.822 183 A HN 0.396 nan 8.150 nan 0.000 0.443 184 A N -1.250 121.445 122.820 -0.209 0.000 2.070 184 A HA -0.182 4.133 4.320 -0.007 0.000 0.220 184 A C 2.089 179.645 177.584 -0.046 0.000 1.159 184 A CA 1.687 53.676 52.037 -0.079 0.000 0.656 184 A CB -0.431 18.530 19.000 -0.065 0.000 0.800 184 A HN 0.661 nan 8.150 nan 0.000 0.453 185 Q N -1.552 118.206 119.800 -0.070 0.000 2.331 185 Q HA 0.198 4.534 4.340 -0.007 0.000 0.203 185 Q C 1.036 177.079 176.000 0.073 0.000 0.944 185 Q CA 0.598 56.409 55.803 0.014 0.000 0.892 185 Q CB -0.033 28.732 28.738 0.045 0.000 0.983 185 Q HN 0.848 nan 8.270 nan 0.000 0.482 186 G N 1.094 109.938 108.800 0.072 0.000 2.246 186 G HA2 -0.274 3.682 3.960 -0.007 0.000 0.273 186 G HA3 -0.274 3.682 3.960 -0.007 0.000 0.273 186 G C -0.585 174.522 174.900 0.346 0.000 1.055 186 G CA 0.216 45.461 45.100 0.241 0.000 0.851 186 G HN 0.508 nan 8.290 nan 0.000 0.500 187 W N 0.210 121.609 121.300 0.166 0.000 2.397 187 W HA 0.401 5.057 4.660 -0.006 0.000 0.327 187 W C 1.354 178.111 176.519 0.396 0.000 1.421 187 W CA 1.363 58.850 57.345 0.237 0.000 1.288 187 W CB 0.263 29.827 29.460 0.173 0.000 1.312 187 W HN 1.374 nan 8.180 nan 0.000 0.559 188 G N 3.237 111.886 108.800 -0.252 0.000 2.184 188 G HA2 0.042 3.998 3.960 -0.007 0.000 0.264 188 G HA3 0.042 3.998 3.960 -0.007 0.000 0.264 188 G C 0.398 175.170 174.900 -0.213 0.000 0.975 188 G CA 0.108 44.952 45.100 -0.426 0.000 0.642 188 G HN 1.816 nan 8.290 nan 0.000 0.536 189 G N -1.361 107.434 108.800 -0.009 0.000 2.369 189 G HA2 0.571 4.527 3.960 -0.007 0.000 0.293 189 G HA3 0.571 4.527 3.960 -0.007 0.000 0.293 189 G C -0.292 174.645 174.900 0.060 0.000 1.301 189 G CA 0.200 45.260 45.100 -0.066 0.000 0.913 189 G HN 1.382 nan 8.290 nan 0.000 0.540 190 R N -1.162 119.271 120.500 -0.111 0.000 2.543 190 R HA 0.567 4.903 4.340 -0.007 0.000 0.277 190 R C -1.026 175.345 176.300 0.119 0.000 1.074 190 R CA -0.306 55.773 56.100 -0.036 0.000 1.076 190 R CB 0.808 30.890 30.300 -0.363 0.000 0.993 190 R HN 0.453 nan 8.270 nan 0.000 0.459 191 W N 2.011 123.388 121.300 0.129 0.000 2.736 191 W HA 0.579 5.235 4.660 -0.007 0.000 0.355 191 W C -0.644 176.056 176.519 0.301 0.000 1.102 191 W CA -0.814 56.672 57.345 0.236 0.000 1.164 191 W CB 1.545 31.114 29.460 0.182 0.000 1.422 191 W HN 0.326 nan 8.180 nan 0.000 0.572 192 L N 2.350 123.887 121.223 0.523 0.000 2.476 192 L HA 0.513 4.849 4.340 -0.007 0.000 0.269 192 L C -1.266 175.766 176.870 0.270 0.000 0.965 192 L CA -0.955 54.092 54.840 0.344 0.000 0.845 192 L CB 1.597 43.789 42.059 0.221 0.000 1.259 192 L HN 0.074 nan 8.230 nan 0.000 0.403 193 V N 5.015 125.052 119.914 0.205 0.000 2.394 193 V HA 0.546 4.662 4.120 -0.007 0.000 0.282 193 V C 0.033 176.176 176.094 0.082 0.000 1.031 193 V CA -0.507 61.881 62.300 0.147 0.000 0.881 193 V CB 1.654 33.546 31.823 0.115 0.000 0.982 193 V HN 0.528 nan 8.190 nan 0.000 0.451 194 V N 2.269 122.217 119.914 0.057 0.000 3.141 194 V HA 1.095 5.211 4.120 -0.007 0.000 0.312 194 V C 0.162 176.265 176.094 0.015 0.000 1.157 194 V CA -0.236 62.079 62.300 0.025 0.000 1.041 194 V CB 1.809 33.636 31.823 0.007 0.000 1.071 194 V HN 0.885 nan 8.190 nan 0.000 0.441 195 G N -0.845 107.958 108.800 0.005 0.000 2.932 195 G HA2 0.647 4.603 3.960 -0.007 0.000 0.283 195 G HA3 0.647 4.603 3.960 -0.007 0.000 0.283 195 G C 0.818 175.717 174.900 -0.003 0.000 1.336 195 G CA -0.289 44.813 45.100 0.002 0.000 1.056 195 G HN 1.514 nan 8.290 nan 0.000 0.522 196 A N -0.195 122.624 122.820 -0.002 0.000 1.948 196 A HA -0.103 4.213 4.320 -0.007 0.000 0.220 196 A C 1.789 179.368 177.584 -0.008 0.000 1.177 196 A CA 2.498 54.533 52.037 -0.003 0.000 0.636 196 A CB -0.657 18.342 19.000 -0.001 0.000 0.815 196 A HN 0.664 nan 8.150 nan 0.000 0.449 197 D N -0.811 119.584 120.400 -0.008 0.000 2.349 197 D HA 0.142 4.778 4.640 -0.007 0.000 0.224 197 D C 0.556 176.845 176.300 -0.019 0.000 1.029 197 D CA 0.220 54.212 54.000 -0.012 0.000 0.879 197 D CB -0.772 40.022 40.800 -0.010 0.000 0.906 197 D HN 0.188 nan 8.370 nan 0.000 0.528 198 V N 1.151 121.053 119.914 -0.020 0.000 2.681 198 V HA -0.092 4.023 4.120 -0.007 0.000 0.306 198 V C -0.080 175.988 176.094 -0.042 0.000 1.077 198 V CA 0.143 62.425 62.300 -0.031 0.000 1.224 198 V CB 0.346 32.150 31.823 -0.032 0.000 0.879 198 V HN 0.204 nan 8.190 nan 0.000 0.494 199 D N 7.286 127.655 120.400 -0.051 0.000 2.317 199 D HA 0.354 4.990 4.640 -0.007 0.000 0.252 199 D C -1.635 174.611 176.300 -0.089 0.000 1.174 199 D CA -1.474 52.490 54.000 -0.061 0.000 0.866 199 D CB 1.808 42.574 40.800 -0.058 0.000 1.127 199 D HN 0.385 nan 8.370 nan 0.000 0.467 200 P HA -0.041 nan 4.420 nan 0.000 0.216 200 P C 1.257 178.446 177.300 -0.185 0.000 1.150 200 P CA 0.911 63.932 63.100 -0.132 0.000 0.837 200 P CB 0.204 31.843 31.700 -0.103 0.000 0.786 201 G N -0.060 108.652 108.800 -0.147 0.000 2.414 201 G HA2 -0.216 3.740 3.960 -0.007 0.000 0.215 201 G HA3 -0.216 3.740 3.960 -0.007 0.000 0.215 201 G C 1.650 176.448 174.900 -0.170 0.000 1.188 201 G CA 0.476 45.481 45.100 -0.158 0.000 0.783 201 G HN 0.187 nan 8.290 nan 0.000 0.537 202 R N -0.326 120.095 120.500 -0.131 0.000 2.073 202 R HA 0.101 4.436 4.340 -0.007 0.000 0.234 202 R C 2.601 178.804 176.300 -0.162 0.000 1.134 202 R CA 0.966 56.993 56.100 -0.121 0.000 0.952 202 R CB -0.695 29.553 30.300 -0.086 0.000 0.850 202 R HN 0.317 nan 8.270 nan 0.000 0.433 203 L N 0.648 121.767 121.223 -0.173 0.000 1.997 203 L HA -0.245 4.091 4.340 -0.007 0.000 0.216 203 L C 2.317 179.009 176.870 -0.296 0.000 1.074 203 L CA 1.821 56.538 54.840 -0.205 0.000 0.763 203 L CB -0.452 41.503 42.059 -0.173 0.000 0.890 203 L HN 0.269 nan 8.230 nan 0.000 0.434 204 A N -0.810 121.760 122.820 -0.417 0.000 2.125 204 A HA -0.087 4.229 4.320 -0.007 0.000 0.219 204 A C 2.270 179.598 177.584 -0.427 0.000 1.156 204 A CA 1.461 53.045 52.037 -0.754 0.000 0.671 204 A CB -0.588 17.722 19.000 -1.150 0.000 0.794 204 A HN 0.607 nan 8.150 nan 0.000 0.459 205 A N -1.297 121.366 122.820 -0.261 0.000 2.021 205 A HA 0.064 4.380 4.320 -0.007 0.000 0.216 205 A C 2.185 179.700 177.584 -0.115 0.000 1.163 205 A CA 1.782 53.736 52.037 -0.138 0.000 0.676 205 A CB -0.730 18.205 19.000 -0.107 0.000 0.818 205 A HN 0.382 nan 8.150 nan 0.000 0.453 206 T N 0.432 114.875 114.554 -0.186 0.000 2.857 206 T HA 0.025 4.371 4.350 -0.007 0.000 0.266 206 T C 1.638 176.098 174.700 -0.400 0.000 1.048 206 T CA 1.263 63.221 62.100 -0.237 0.000 1.139 206 T CB -0.232 68.462 68.868 -0.290 0.000 0.874 206 T HN 0.365 nan 8.240 nan 0.000 0.455 207 L N 0.520 121.492 121.223 -0.418 0.000 2.375 207 L HA 0.342 4.678 4.340 -0.007 0.000 0.215 207 L C 1.821 178.703 176.870 0.021 0.000 1.108 207 L CA -0.354 54.194 54.840 -0.486 0.000 0.830 207 L CB -0.818 41.080 42.059 -0.268 0.000 0.959 207 L HN 0.154 nan 8.230 nan 0.000 0.457 208 A N 0.000 122.921 122.820 0.168 0.000 2.254 208 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 208 A CA 0.000 52.193 52.037 0.260 0.000 0.836 208 A CB 0.000 19.089 19.000 0.149 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486