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 1y7z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGAVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 H N 3.123 122.169 119.070 -0.039 0.000 2.508 2 H HA 0.439 4.994 4.556 -0.003 0.000 0.224 2 H C -1.329 173.972 175.328 -0.045 0.000 1.723 2 H CA -0.429 55.597 56.048 -0.037 0.000 1.251 2 H CB 0.529 30.275 29.762 -0.027 0.000 1.627 2 H HN 0.466 nan 8.280 nan 0.000 0.543 3 L N 3.651 124.717 121.223 -0.262 0.000 2.261 3 L HA 0.079 4.417 4.340 -0.003 0.000 0.289 3 L C 1.017 177.682 176.870 -0.343 0.000 1.059 3 L CA -0.154 54.526 54.840 -0.267 0.000 0.816 3 L CB 1.340 43.290 42.059 -0.183 0.000 1.191 3 L HN 0.494 nan 8.230 nan 0.000 0.431 4 T N 1.557 115.896 114.554 -0.358 0.000 2.860 4 T HA 0.222 4.571 4.350 -0.003 0.000 0.299 4 T C -1.707 172.892 174.700 -0.168 0.000 1.045 4 T CA -1.348 60.590 62.100 -0.269 0.000 1.071 4 T CB 0.874 69.623 68.868 -0.198 0.000 0.985 4 T HN 0.386 nan 8.240 nan 0.000 0.537 5 P HA -0.175 nan 4.420 nan 0.000 0.216 5 P C 1.634 178.882 177.300 -0.086 0.000 1.153 5 P CA 1.268 64.311 63.100 -0.094 0.000 0.858 5 P CB -0.005 31.654 31.700 -0.069 0.000 0.789 6 E N 0.277 120.430 120.200 -0.079 0.000 2.204 6 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 6 E C 1.672 178.225 176.600 -0.079 0.000 0.989 6 E CA 1.163 57.523 56.400 -0.066 0.000 0.824 6 E CB -0.904 28.765 29.700 -0.052 0.000 0.756 6 E HN 0.419 nan 8.360 nan 0.000 0.477 7 E N 1.048 121.185 120.200 -0.104 0.000 2.112 7 E HA -0.083 4.265 4.350 -0.003 0.000 0.190 7 E C 2.055 178.570 176.600 -0.142 0.000 0.979 7 E CA 0.733 57.062 56.400 -0.120 0.000 0.814 7 E CB 0.026 29.644 29.700 -0.137 0.000 0.762 7 E HN 0.158 nan 8.360 nan 0.000 0.460 8 K N 0.889 121.206 120.400 -0.139 0.000 2.148 8 K HA -0.117 4.202 4.320 -0.003 0.000 0.204 8 K C 2.275 178.808 176.600 -0.111 0.000 1.050 8 K CA 1.409 57.610 56.287 -0.143 0.000 0.942 8 K CB -0.015 32.405 32.500 -0.132 0.000 0.724 8 K HN 0.032 nan 8.250 nan 0.000 0.446 9 S N -0.031 115.620 115.700 -0.082 0.000 2.387 9 S HA -0.045 4.424 4.470 -0.003 0.000 0.226 9 S C 2.126 176.705 174.600 -0.036 0.000 1.026 9 S CA 0.838 59.007 58.200 -0.052 0.000 0.972 9 S CB -0.208 62.968 63.200 -0.041 0.000 0.814 9 S HN 0.372 nan 8.310 nan 0.000 0.477 10 A N 1.149 123.939 122.820 -0.049 0.000 1.930 10 A HA 0.102 4.421 4.320 -0.003 0.000 0.217 10 A C 2.408 179.989 177.584 -0.005 0.000 1.175 10 A CA 1.584 53.605 52.037 -0.026 0.000 0.627 10 A CB -1.076 17.898 19.000 -0.044 0.000 0.815 10 A HN 0.470 nan 8.150 nan 0.000 0.443 11 V N -0.790 119.056 119.914 -0.113 0.000 2.307 11 V HA -0.205 3.914 4.120 -0.003 0.000 0.245 11 V C 2.768 178.885 176.094 0.038 0.000 1.045 11 V CA 2.505 64.656 62.300 -0.248 0.000 1.024 11 V CB -0.991 30.540 31.823 -0.486 0.000 0.651 11 V HN 0.583 nan 8.190 nan 0.000 0.449 12 T N -0.062 114.496 114.554 0.008 0.000 2.746 12 T HA -0.144 4.204 4.350 -0.003 0.000 0.267 12 T C 1.994 176.772 174.700 0.130 0.000 1.039 12 T CA 1.615 63.761 62.100 0.078 0.000 1.142 12 T CB -0.338 68.528 68.868 -0.003 0.000 0.866 12 T HN 0.559 nan 8.240 nan 0.000 0.444 13 A N 0.858 123.728 122.820 0.083 0.000 1.877 13 A HA -0.016 4.303 4.320 -0.003 0.000 0.216 13 A C 2.222 179.855 177.584 0.082 0.000 1.186 13 A CA 1.355 53.434 52.037 0.070 0.000 0.620 13 A CB -0.835 18.187 19.000 0.037 0.000 0.822 13 A HN 0.436 nan 8.150 nan 0.000 0.443 14 L N -1.477 119.807 121.223 0.102 0.000 2.056 14 L HA -0.089 4.250 4.340 -0.003 0.000 0.207 14 L C 2.280 179.201 176.870 0.084 0.000 1.078 14 L CA 1.468 56.297 54.840 -0.019 0.000 0.749 14 L CB -0.416 41.636 42.059 -0.011 0.000 0.901 14 L HN 0.686 nan 8.230 nan 0.000 0.433 15 W N 0.238 121.607 121.300 0.115 0.000 2.468 15 W HA -0.136 4.522 4.660 -0.003 0.000 0.262 15 W C 1.845 178.435 176.519 0.120 0.000 1.241 15 W CA 1.101 58.544 57.345 0.164 0.000 1.232 15 W CB -0.228 29.358 29.460 0.210 0.000 1.124 15 W HN 0.387 nan 8.180 nan 0.000 0.597 16 G N 0.601 109.500 108.800 0.166 0.000 2.422 16 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.218 16 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.218 16 G C 1.484 176.406 174.900 0.038 0.000 1.140 16 G CA 0.634 45.788 45.100 0.091 0.000 0.775 16 G HN 0.256 nan 8.290 nan 0.000 0.545 17 K N -0.127 120.308 120.400 0.059 0.000 2.426 17 K HA 0.211 4.530 4.320 -0.003 0.000 0.193 17 K C 0.264 176.949 176.600 0.142 0.000 1.028 17 K CA -0.286 56.092 56.287 0.151 0.000 1.047 17 K CB 0.725 33.433 32.500 0.346 0.000 0.821 17 K HN 0.132 nan 8.250 nan 0.000 0.513 18 V N 2.840 122.724 119.914 -0.050 0.000 2.686 18 V HA -0.004 4.114 4.120 -0.003 0.000 0.295 18 V C 0.190 176.142 176.094 -0.236 0.000 1.055 18 V CA -0.649 61.511 62.300 -0.233 0.000 1.050 18 V CB 0.957 32.302 31.823 -0.796 0.000 0.984 18 V HN 0.231 nan 8.190 nan 0.000 0.482 19 N N 3.898 122.491 118.700 -0.178 0.000 2.678 19 N HA 0.094 4.832 4.740 -0.003 0.000 0.231 19 N C 0.746 176.176 175.510 -0.134 0.000 1.038 19 N CA 0.020 52.999 53.050 -0.119 0.000 0.932 19 N CB 1.276 39.720 38.487 -0.071 0.000 1.176 19 N HN 0.526 nan 8.380 nan 0.000 0.511 20 V N 2.046 121.884 119.914 -0.128 0.000 2.380 20 V HA -0.223 3.895 4.120 -0.003 0.000 0.251 20 V C 1.301 177.380 176.094 -0.025 0.000 1.063 20 V CA 1.985 64.246 62.300 -0.064 0.000 1.055 20 V CB -0.285 31.575 31.823 0.062 0.000 0.657 20 V HN 0.453 nan 8.190 nan 0.000 0.455 21 D N 0.201 120.589 120.400 -0.019 0.000 2.103 21 D HA -0.248 4.390 4.640 -0.003 0.000 0.190 21 D C 2.083 178.370 176.300 -0.022 0.000 0.997 21 D CA 2.274 56.267 54.000 -0.011 0.000 0.833 21 D CB -0.247 40.547 40.800 -0.009 0.000 0.961 21 D HN 0.825 nan 8.370 nan 0.000 0.447 22 E N 0.561 120.742 120.200 -0.032 0.000 2.031 22 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 22 E C 2.237 178.812 176.600 -0.041 0.000 0.994 22 E CA 0.872 57.259 56.400 -0.022 0.000 0.800 22 E CB 0.062 29.758 29.700 -0.008 0.000 0.752 22 E HN -0.036 nan 8.360 nan 0.000 0.447 23 V N 0.841 120.691 119.914 -0.105 0.000 2.407 23 V HA -0.199 3.919 4.120 -0.003 0.000 0.248 23 V C 2.369 178.394 176.094 -0.116 0.000 1.055 23 V CA 1.892 64.078 62.300 -0.190 0.000 1.049 23 V CB -0.891 30.755 31.823 -0.296 0.000 0.662 23 V HN 0.552 nan 8.190 nan 0.000 0.455 24 G N 0.015 108.776 108.800 -0.066 0.000 2.446 24 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.217 24 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.217 24 G C 1.624 176.503 174.900 -0.034 0.000 1.168 24 G CA 0.965 46.043 45.100 -0.036 0.000 0.771 24 G HN 0.581 nan 8.290 nan 0.000 0.551 25 G N 0.064 108.847 108.800 -0.028 0.000 2.402 25 G HA2 -0.100 3.858 3.960 -0.003 0.000 0.216 25 G HA3 -0.100 3.858 3.960 -0.003 0.000 0.216 25 G C 1.633 176.519 174.900 -0.023 0.000 1.162 25 G CA 0.973 46.061 45.100 -0.020 0.000 0.777 25 G HN 0.419 nan 8.290 nan 0.000 0.539 26 E N 0.510 120.694 120.200 -0.027 0.000 2.047 26 E HA -0.066 4.282 4.350 -0.003 0.000 0.191 26 E C 2.975 179.548 176.600 -0.045 0.000 0.987 26 E CA 0.939 57.325 56.400 -0.024 0.000 0.799 26 E CB -0.171 29.532 29.700 0.004 0.000 0.752 26 E HN 0.349 nan 8.360 nan 0.000 0.449 27 A N 1.102 123.885 122.820 -0.063 0.000 1.873 27 A HA -0.159 4.160 4.320 -0.003 0.000 0.215 27 A C 2.187 179.752 177.584 -0.032 0.000 1.186 27 A CA 1.036 53.036 52.037 -0.060 0.000 0.616 27 A CB -0.598 18.350 19.000 -0.087 0.000 0.823 27 A HN 0.219 nan 8.150 nan 0.000 0.442 28 L N -0.068 121.140 121.223 -0.025 0.000 2.027 28 L HA 0.015 4.354 4.340 -0.003 0.000 0.206 28 L C 2.488 179.339 176.870 -0.032 0.000 1.074 28 L CA 2.134 56.966 54.840 -0.013 0.000 0.745 28 L CB -0.929 41.129 42.059 -0.001 0.000 0.898 28 L HN 0.333 nan 8.230 nan 0.000 0.433 29 G N -0.905 107.876 108.800 -0.033 0.000 2.459 29 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.217 29 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.217 29 G C 1.751 176.622 174.900 -0.048 0.000 1.183 29 G CA 0.822 45.900 45.100 -0.036 0.000 0.776 29 G HN 0.348 nan 8.290 nan 0.000 0.552 30 R N -0.501 119.967 120.500 -0.054 0.000 2.105 30 R HA -0.041 4.297 4.340 -0.003 0.000 0.239 30 R C 2.529 178.781 176.300 -0.079 0.000 1.135 30 R CA 1.182 57.236 56.100 -0.077 0.000 0.967 30 R CB -0.477 29.775 30.300 -0.080 0.000 0.861 30 R HN 0.399 nan 8.270 nan 0.000 0.442 31 L N 1.053 122.262 121.223 -0.023 0.000 2.017 31 L HA -0.164 4.175 4.340 -0.003 0.000 0.208 31 L C 1.921 178.781 176.870 -0.018 0.000 1.073 31 L CA 1.697 56.560 54.840 0.038 0.000 0.745 31 L CB -0.257 41.849 42.059 0.078 0.000 0.894 31 L HN 0.134 nan 8.230 nan 0.000 0.432 32 L N -1.615 119.591 121.223 -0.028 0.000 2.201 32 L HA -0.153 4.185 4.340 -0.003 0.000 0.212 32 L C 2.251 179.077 176.870 -0.073 0.000 1.105 32 L CA 0.675 55.498 54.840 -0.028 0.000 0.775 32 L CB -0.580 41.470 42.059 -0.016 0.000 0.913 32 L HN 0.191 nan 8.230 nan 0.000 0.440 33 V N -1.189 118.662 119.914 -0.105 0.000 2.426 33 V HA -0.116 4.002 4.120 -0.003 0.000 0.242 33 V C 2.309 178.270 176.094 -0.222 0.000 1.036 33 V CA 0.915 63.140 62.300 -0.126 0.000 1.044 33 V CB 0.262 32.023 31.823 -0.104 0.000 0.688 33 V HN 0.133 nan 8.190 nan 0.000 0.462 34 V N -1.210 118.491 119.914 -0.356 0.000 2.453 34 V HA -0.124 3.994 4.120 -0.003 0.000 0.247 34 V C 0.815 176.358 176.094 -0.918 0.000 1.048 34 V CA 1.385 63.291 62.300 -0.656 0.000 1.049 34 V CB -0.638 30.681 31.823 -0.840 0.000 0.672 34 V HN 0.625 nan 8.190 nan 0.000 0.457 35 Y N 0.083 120.136 120.300 -0.412 0.000 2.747 35 Y HA 0.409 4.957 4.550 -0.003 0.000 0.362 35 Y C -1.771 173.669 175.900 -0.768 0.000 1.026 35 Y CA -3.124 54.386 58.100 -0.984 0.000 1.135 35 Y CB 0.222 37.942 38.460 -1.233 0.000 1.175 35 Y HN 0.145 nan 8.280 nan 0.000 0.643 36 P HA -0.197 nan 4.420 nan 0.000 0.223 36 P C 1.178 178.505 177.300 0.046 0.000 1.144 36 P CA 1.507 64.574 63.100 -0.055 0.000 0.783 36 P CB -0.082 31.639 31.700 0.034 0.000 0.771 37 W N 0.930 122.283 121.300 0.088 0.000 2.392 37 W HA -0.115 4.543 4.660 -0.003 0.000 0.279 37 W C 1.690 178.227 176.519 0.029 0.000 1.225 37 W CA 1.570 58.937 57.345 0.037 0.000 1.233 37 W CB -2.538 26.940 29.460 0.030 0.000 1.122 37 W HN -0.035 nan 8.180 nan 0.000 0.561 38 T N -1.323 113.183 114.554 -0.080 0.000 3.051 38 T HA -0.169 4.179 4.350 -0.003 0.000 0.269 38 T C 1.482 176.310 174.700 0.215 0.000 1.127 38 T CA 1.469 63.630 62.100 0.103 0.000 1.107 38 T CB -0.546 68.364 68.868 0.071 0.000 0.898 38 T HN 0.495 nan 8.240 nan 0.000 0.517 39 Q N 0.912 120.787 119.800 0.126 0.000 2.436 39 Q HA -0.015 4.324 4.340 -0.003 0.000 0.209 39 Q C 2.484 178.477 176.000 -0.011 0.000 0.965 39 Q CA 0.690 56.593 55.803 0.167 0.000 0.910 39 Q CB -0.248 28.550 28.738 0.100 0.000 0.980 39 Q HN 0.768 nan 8.270 nan 0.000 0.491 40 R N -0.100 120.278 120.500 -0.204 0.000 2.159 40 R HA -0.148 4.191 4.340 -0.003 0.000 0.237 40 R C 1.015 176.921 176.300 -0.656 0.000 1.131 40 R CA 1.463 57.293 56.100 -0.449 0.000 0.982 40 R CB -0.452 29.492 30.300 -0.593 0.000 0.868 40 R HN 0.219 nan 8.270 nan 0.000 0.453 41 F N -0.190 119.484 119.950 -0.460 0.000 2.743 41 F HA 0.232 4.759 4.527 -0.000 0.000 0.297 41 F C 0.503 175.664 175.800 -1.066 0.000 1.131 41 F CA 0.029 57.529 58.000 -0.834 0.000 1.426 41 F CB 0.361 38.635 39.000 -1.210 0.000 1.116 41 F HN -0.119 nan 8.300 nan 0.000 0.583 42 F N 0.330 120.150 119.950 -0.216 0.000 2.928 42 F HA 0.188 4.713 4.527 -0.003 0.000 0.337 42 F C 1.435 177.085 175.800 -0.251 0.000 1.259 42 F CA -0.590 57.096 58.000 -0.523 0.000 1.267 42 F CB -0.430 38.048 39.000 -0.871 0.000 0.986 42 F HN 0.037 nan 8.300 nan 0.000 0.507 43 E N -0.517 119.658 120.200 -0.042 0.000 2.478 43 E HA -0.126 4.222 4.350 -0.003 0.000 0.198 43 E C 1.496 178.151 176.600 0.092 0.000 1.046 43 E CA 1.177 57.593 56.400 0.027 0.000 0.870 43 E CB -0.147 29.549 29.700 -0.007 0.000 0.818 43 E HN 0.425 nan 8.360 nan 0.000 0.527 44 S N -0.379 115.403 115.700 0.138 0.000 2.575 44 S HA 0.129 4.598 4.470 -0.003 0.000 0.215 44 S C 1.300 176.125 174.600 0.375 0.000 0.966 44 S CA -0.514 57.814 58.200 0.214 0.000 0.911 44 S CB -0.631 62.687 63.200 0.197 0.000 0.780 44 S HN 0.319 nan 8.310 nan 0.000 0.514 45 F N 2.217 122.227 119.950 0.099 0.000 2.710 45 F HA 0.305 4.830 4.527 -0.002 0.000 0.298 45 F C 1.975 177.804 175.800 0.049 0.000 1.137 45 F CA 0.051 58.097 58.000 0.077 0.000 1.444 45 F CB 0.111 39.163 39.000 0.087 0.000 1.111 45 F HN 0.571 nan 8.300 nan 0.000 0.580 46 G N 0.806 109.742 108.800 0.227 0.000 2.503 46 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.235 46 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.235 46 G C -0.922 174.045 174.900 0.112 0.000 1.179 46 G CA -0.275 44.903 45.100 0.129 0.000 0.944 46 G HN 0.190 nan 8.290 nan 0.000 0.580 47 D N 1.246 121.694 120.400 0.079 0.000 2.346 47 D HA 0.468 5.106 4.640 -0.003 0.000 0.260 47 D C 1.228 177.567 176.300 0.065 0.000 1.252 47 D CA 0.197 54.233 54.000 0.060 0.000 0.895 47 D CB 0.070 40.894 40.800 0.039 0.000 1.097 47 D HN 0.465 nan 8.370 nan 0.000 0.489 48 L N 3.008 124.268 121.223 0.063 0.000 3.229 48 L HA 0.082 4.420 4.340 -0.003 0.000 0.286 48 L C 1.908 178.799 176.870 0.035 0.000 1.239 48 L CA -0.144 54.729 54.840 0.056 0.000 1.035 48 L CB 0.154 42.258 42.059 0.077 0.000 1.408 48 L HN 0.382 nan 8.230 nan 0.000 0.593 49 S N -0.903 114.815 115.700 0.029 0.000 2.419 49 S HA -0.076 4.392 4.470 -0.003 0.000 0.233 49 S C 1.057 175.664 174.600 0.011 0.000 1.016 49 S CA 1.128 59.340 58.200 0.020 0.000 0.974 49 S CB -0.481 62.730 63.200 0.019 0.000 0.786 49 S HN 0.529 nan 8.310 nan 0.000 0.492 50 T N -3.665 110.893 114.554 0.007 0.000 2.865 50 T HA 0.595 4.943 4.350 -0.003 0.000 0.294 50 T C -2.790 171.905 174.700 -0.008 0.000 1.119 50 T CA -1.722 60.377 62.100 -0.002 0.000 1.007 50 T CB 1.396 70.263 68.868 -0.003 0.000 1.225 50 T HN -0.189 nan 8.240 nan 0.000 0.515 51 P HA -0.047 nan 4.420 nan 0.000 0.215 51 P C 1.013 178.301 177.300 -0.021 0.000 1.153 51 P CA 1.128 64.212 63.100 -0.027 0.000 0.853 51 P CB 0.005 31.683 31.700 -0.036 0.000 0.788 52 D N -0.553 119.837 120.400 -0.016 0.000 2.144 52 D HA -0.090 4.548 4.640 -0.003 0.000 0.200 52 D C 1.990 178.286 176.300 -0.007 0.000 0.978 52 D CA 1.437 55.429 54.000 -0.013 0.000 0.833 52 D CB -0.525 40.268 40.800 -0.012 0.000 0.961 52 D HN 0.081 nan 8.370 nan 0.000 0.470 53 A N 0.941 123.761 122.820 -0.002 0.000 1.933 53 A HA -0.123 4.195 4.320 -0.003 0.000 0.218 53 A C 2.537 180.128 177.584 0.012 0.000 1.175 53 A CA 1.125 53.166 52.037 0.007 0.000 0.628 53 A CB -0.576 18.432 19.000 0.013 0.000 0.814 53 A HN 0.127 nan 8.150 nan 0.000 0.444 54 V N -0.293 119.625 119.914 0.007 0.000 2.273 54 V HA -0.207 3.912 4.120 -0.003 0.000 0.242 54 V C 2.612 178.706 176.094 -0.001 0.000 1.035 54 V CA 1.785 64.091 62.300 0.010 0.000 1.013 54 V CB -0.630 31.192 31.823 -0.002 0.000 0.652 54 V HN 0.472 nan 8.190 nan 0.000 0.452 55 M N 0.736 120.329 119.600 -0.013 0.000 2.202 55 M HA -0.104 4.374 4.480 -0.003 0.000 0.262 55 M C 2.058 178.349 176.300 -0.015 0.000 1.063 55 M CA 2.071 57.361 55.300 -0.018 0.000 1.097 55 M CB -1.674 30.912 32.600 -0.024 0.000 1.382 55 M HN 0.463 nan 8.290 nan 0.000 0.413 56 G N -0.508 108.285 108.800 -0.012 0.000 2.986 56 G HA2 -0.070 3.889 3.960 -0.003 0.000 0.213 56 G HA3 -0.070 3.889 3.960 -0.003 0.000 0.213 56 G C 0.644 175.534 174.900 -0.017 0.000 1.156 56 G CA -0.284 44.808 45.100 -0.015 0.000 0.763 56 G HN 0.399 nan 8.290 nan 0.000 0.547 57 N N 1.792 120.485 118.700 -0.013 0.000 2.414 57 N HA 0.036 4.775 4.740 -0.003 0.000 0.268 57 N C -0.987 174.491 175.510 -0.054 0.000 1.286 57 N CA -1.277 51.761 53.050 -0.020 0.000 0.896 57 N CB 1.882 40.375 38.487 0.011 0.000 1.093 57 N HN -0.001 nan 8.380 nan 0.000 0.480 58 P HA -0.158 nan 4.420 nan 0.000 0.218 58 P C 0.684 177.895 177.300 -0.148 0.000 1.148 58 P CA 1.522 64.572 63.100 -0.082 0.000 0.822 58 P CB 0.374 32.035 31.700 -0.066 0.000 0.784 59 K N -0.468 119.785 120.400 -0.245 0.000 2.097 59 K HA -0.025 4.294 4.320 -0.003 0.000 0.205 59 K C 2.111 178.379 176.600 -0.553 0.000 1.050 59 K CA 0.925 56.889 56.287 -0.537 0.000 0.938 59 K CB -0.555 31.397 32.500 -0.912 0.000 0.718 59 K HN 0.006 nan 8.250 nan 0.000 0.442 60 V N 2.126 121.891 119.914 -0.249 0.000 2.358 60 V HA -0.221 3.897 4.120 -0.003 0.000 0.246 60 V C 2.039 178.129 176.094 -0.008 0.000 1.047 60 V CA 1.613 63.908 62.300 -0.008 0.000 1.035 60 V CB -0.344 31.505 31.823 0.045 0.000 0.658 60 V HN 0.280 nan 8.190 nan 0.000 0.452 61 K N 0.503 120.876 120.400 -0.044 0.000 2.057 61 K HA -0.125 4.194 4.320 -0.003 0.000 0.207 61 K C 2.309 178.898 176.600 -0.018 0.000 1.049 61 K CA 1.558 57.829 56.287 -0.027 0.000 0.931 61 K CB -0.419 32.061 32.500 -0.033 0.000 0.714 61 K HN 0.467 nan 8.250 nan 0.000 0.440 62 A N 0.999 123.797 122.820 -0.036 0.000 1.930 62 A HA -0.198 4.121 4.320 -0.003 0.000 0.217 62 A C 1.968 179.579 177.584 0.045 0.000 1.175 62 A CA 1.622 53.651 52.037 -0.012 0.000 0.627 62 A CB -0.654 18.317 19.000 -0.048 0.000 0.815 62 A HN 0.325 nan 8.150 nan 0.000 0.443 63 H N -0.393 118.660 119.070 -0.028 0.000 2.357 63 H HA 0.027 4.582 4.556 -0.002 0.000 0.301 63 H C 2.225 177.606 175.328 0.088 0.000 1.082 63 H CA 1.648 57.750 56.048 0.090 0.000 1.342 63 H CB -0.550 29.363 29.762 0.252 0.000 1.389 63 H HN 0.348 nan 8.280 nan 0.000 0.511 64 G N 0.683 109.501 108.800 0.030 0.000 2.469 64 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.219 64 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.219 64 G C 1.692 176.572 174.900 -0.033 0.000 1.150 64 G CA 1.020 46.108 45.100 -0.019 0.000 0.763 64 G HN 0.487 nan 8.290 nan 0.000 0.561 65 K N 0.691 121.082 120.400 -0.015 0.000 2.097 65 K HA -0.081 4.238 4.320 -0.003 0.000 0.206 65 K C 2.353 178.963 176.600 0.015 0.000 1.049 65 K CA 1.549 57.840 56.287 0.007 0.000 0.933 65 K CB -0.244 32.262 32.500 0.010 0.000 0.717 65 K HN 0.322 nan 8.250 nan 0.000 0.442 66 K N 0.554 120.939 120.400 -0.025 0.000 1.985 66 K HA -0.103 4.216 4.320 -0.003 0.000 0.210 66 K C 2.038 178.632 176.600 -0.010 0.000 1.047 66 K CA 1.475 57.750 56.287 -0.020 0.000 0.932 66 K CB -0.071 32.392 32.500 -0.063 0.000 0.716 66 K HN 0.007 nan 8.250 nan 0.000 0.439 67 V N 1.925 121.775 119.914 -0.106 0.000 2.252 67 V HA -0.288 3.831 4.120 -0.003 0.000 0.249 67 V C 2.366 178.524 176.094 0.107 0.000 1.056 67 V CA 1.684 63.977 62.300 -0.012 0.000 1.022 67 V CB -0.349 31.434 31.823 -0.067 0.000 0.641 67 V HN 0.423 nan 8.190 nan 0.000 0.445 68 L N -0.041 121.239 121.223 0.094 0.000 2.201 68 L HA -0.064 4.275 4.340 -0.003 0.000 0.212 68 L C 2.448 179.500 176.870 0.304 0.000 1.105 68 L CA 1.571 56.528 54.840 0.194 0.000 0.775 68 L CB -1.046 41.094 42.059 0.136 0.000 0.913 68 L HN 0.510 nan 8.230 nan 0.000 0.440 69 G N -0.485 108.437 108.800 0.203 0.000 2.433 69 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.216 69 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.216 69 G C 1.712 176.748 174.900 0.226 0.000 1.186 69 G CA 0.774 45.993 45.100 0.199 0.000 0.779 69 G HN 0.484 nan 8.290 nan 0.000 0.543 70 A N 0.198 123.154 122.820 0.226 0.000 1.933 70 A HA 0.066 4.384 4.320 -0.003 0.000 0.218 70 A C 2.186 179.995 177.584 0.375 0.000 1.175 70 A CA 1.544 53.738 52.037 0.262 0.000 0.628 70 A CB -0.536 18.635 19.000 0.284 0.000 0.814 70 A HN 0.427 nan 8.150 nan 0.000 0.444 71 F N 1.307 121.392 119.950 0.225 0.000 2.134 71 F HA -0.172 4.354 4.527 -0.002 0.000 0.299 71 F C 2.537 178.394 175.800 0.094 0.000 1.097 71 F CA 1.919 60.033 58.000 0.191 0.000 1.264 71 F CB -0.132 38.921 39.000 0.089 0.000 1.001 71 F HN 0.216 nan 8.300 nan 0.000 0.479 72 S N 0.260 116.191 115.700 0.384 0.000 2.370 72 S HA -0.223 4.246 4.470 -0.003 0.000 0.226 72 S C 1.456 176.091 174.600 0.058 0.000 1.033 72 S CA 1.551 59.904 58.200 0.256 0.000 1.011 72 S CB -0.537 62.965 63.200 0.503 0.000 0.852 72 S HN 0.445 nan 8.310 nan 0.000 0.457 73 D N 1.281 121.734 120.400 0.088 0.000 2.178 73 D HA -0.021 4.618 4.640 -0.003 0.000 0.201 73 D C 2.129 178.420 176.300 -0.016 0.000 0.980 73 D CA 1.156 55.180 54.000 0.039 0.000 0.842 73 D CB -0.824 39.990 40.800 0.022 0.000 0.948 73 D HN 0.458 nan 8.370 nan 0.000 0.472 74 G N 0.569 109.300 108.800 -0.115 0.000 2.422 74 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.218 74 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.218 74 G C 1.521 176.291 174.900 -0.217 0.000 1.146 74 G CA 0.085 45.075 45.100 -0.183 0.000 0.769 74 G HN 0.266 nan 8.290 nan 0.000 0.547 75 L N 0.582 121.603 121.223 -0.337 0.000 2.456 75 L HA 0.034 4.372 4.340 -0.003 0.000 0.224 75 L C 2.799 179.501 176.870 -0.281 0.000 1.148 75 L CA 0.904 55.510 54.840 -0.389 0.000 0.825 75 L CB -0.249 41.464 42.059 -0.576 0.000 0.937 75 L HN 0.374 nan 8.230 nan 0.000 0.450 76 A N -1.793 120.859 122.820 -0.280 0.000 2.348 76 A HA 0.044 4.362 4.320 -0.003 0.000 0.224 76 A C 0.458 177.585 177.584 -0.761 0.000 1.227 76 A CA 0.042 51.812 52.037 -0.445 0.000 0.885 76 A CB -0.308 18.431 19.000 -0.436 0.000 0.933 76 A HN 0.511 nan 8.150 nan 0.000 0.506 77 H N -1.385 117.587 119.070 -0.162 0.000 2.790 77 H HA 0.276 4.830 4.556 -0.003 0.000 0.232 77 H C 0.621 175.856 175.328 -0.155 0.000 1.313 77 H CA -0.523 55.431 56.048 -0.155 0.000 1.011 77 H CB 0.373 30.026 29.762 -0.182 0.000 2.105 77 H HN 0.158 nan 8.280 nan 0.000 0.580 78 L N 0.628 121.785 121.223 -0.110 0.000 2.351 78 L HA -0.152 4.187 4.340 -0.003 0.000 0.220 78 L C 1.408 178.228 176.870 -0.084 0.000 1.127 78 L CA 1.554 56.321 54.840 -0.121 0.000 0.786 78 L CB -0.226 41.737 42.059 -0.160 0.000 0.914 78 L HN 0.445 nan 8.230 nan 0.000 0.443 79 D N -1.267 119.095 120.400 -0.063 0.000 2.194 79 D HA -0.062 4.577 4.640 -0.003 0.000 0.204 79 D C 0.760 177.035 176.300 -0.041 0.000 0.964 79 D CA 0.664 54.635 54.000 -0.049 0.000 0.846 79 D CB 0.146 40.922 40.800 -0.040 0.000 0.962 79 D HN 0.177 nan 8.370 nan 0.000 0.490 80 N N -0.020 118.659 118.700 -0.034 0.000 2.733 80 N HA 0.149 4.887 4.740 -0.003 0.000 0.271 80 N C 0.479 175.942 175.510 -0.079 0.000 1.720 80 N CA -0.043 52.973 53.050 -0.057 0.000 0.803 80 N CB 0.118 38.571 38.487 -0.057 0.000 1.208 80 N HN -0.052 nan 8.380 nan 0.000 0.498 81 L N 0.428 121.619 121.223 -0.055 0.000 2.056 81 L HA -0.041 4.297 4.340 -0.003 0.000 0.207 81 L C 2.055 178.929 176.870 0.007 0.000 1.078 81 L CA 0.949 55.796 54.840 0.012 0.000 0.749 81 L CB -0.118 41.978 42.059 0.062 0.000 0.901 81 L HN 0.347 nan 8.230 nan 0.000 0.433 82 K N 0.143 120.472 120.400 -0.118 0.000 2.032 82 K HA -0.152 4.166 4.320 -0.003 0.000 0.209 82 K C 2.123 178.585 176.600 -0.230 0.000 1.048 82 K CA 1.526 57.612 56.287 -0.335 0.000 0.927 82 K CB -0.543 31.658 32.500 -0.497 0.000 0.712 82 K HN 0.409 nan 8.250 nan 0.000 0.441 83 G N 0.755 109.464 108.800 -0.153 0.000 2.404 83 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.215 83 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.215 83 G C 1.511 176.327 174.900 -0.140 0.000 1.174 83 G CA 1.248 46.285 45.100 -0.106 0.000 0.780 83 G HN 0.210 nan 8.290 nan 0.000 0.537 84 T N 0.918 115.327 114.554 -0.242 0.000 2.665 84 T HA -0.125 4.223 4.350 -0.003 0.000 0.268 84 T C 1.817 176.228 174.700 -0.482 0.000 1.035 84 T CA 1.161 62.988 62.100 -0.456 0.000 1.151 84 T CB -0.345 68.141 68.868 -0.636 0.000 0.862 84 T HN 0.284 nan 8.240 nan 0.000 0.438 85 F N 0.617 120.526 119.950 -0.069 0.000 2.732 85 F HA 0.427 4.953 4.527 -0.002 0.000 0.303 85 F C 2.174 178.016 175.800 0.071 0.000 1.110 85 F CA -0.352 57.634 58.000 -0.023 0.000 1.355 85 F CB -0.221 38.739 39.000 -0.066 0.000 1.081 85 F HN 0.105 nan 8.300 nan 0.000 0.565 86 A N 0.555 123.518 122.820 0.238 0.000 1.883 86 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 86 A C 2.363 180.042 177.584 0.157 0.000 1.186 86 A CA 2.541 54.757 52.037 0.297 0.000 0.624 86 A CB -1.295 17.865 19.000 0.267 0.000 0.822 86 A HN 0.394 nan 8.150 nan 0.000 0.444 87 T N -2.182 112.433 114.554 0.101 0.000 2.867 87 T HA -0.061 4.287 4.350 -0.003 0.000 0.268 87 T C 1.676 176.443 174.700 0.112 0.000 1.057 87 T CA 1.336 63.480 62.100 0.075 0.000 1.136 87 T CB -0.315 68.578 68.868 0.042 0.000 0.874 87 T HN 0.092 nan 8.240 nan 0.000 0.466 88 L N 1.555 122.882 121.223 0.173 0.000 2.056 88 L HA 0.114 4.452 4.340 -0.003 0.000 0.207 88 L C 2.930 179.973 176.870 0.290 0.000 1.078 88 L CA 1.339 56.337 54.840 0.264 0.000 0.749 88 L CB -1.306 40.940 42.059 0.312 0.000 0.901 88 L HN 0.391 nan 8.230 nan 0.000 0.433 89 S N -0.706 115.117 115.700 0.205 0.000 2.359 89 S HA -0.238 4.230 4.470 -0.003 0.000 0.224 89 S C 1.898 176.552 174.600 0.089 0.000 1.035 89 S CA 1.703 60.014 58.200 0.184 0.000 1.018 89 S CB -0.156 63.153 63.200 0.181 0.000 0.876 89 S HN 0.546 nan 8.310 nan 0.000 0.448 90 E N 0.233 120.453 120.200 0.033 0.000 2.085 90 E HA -0.169 4.179 4.350 -0.003 0.000 0.194 90 E C 2.129 178.703 176.600 -0.044 0.000 0.994 90 E CA 1.419 57.800 56.400 -0.031 0.000 0.801 90 E CB -0.311 29.381 29.700 -0.012 0.000 0.743 90 E HN 0.466 nan 8.360 nan 0.000 0.453 91 L N 0.420 121.654 121.223 0.018 0.000 2.017 91 L HA -0.206 4.133 4.340 -0.003 0.000 0.208 91 L C 2.075 178.884 176.870 -0.102 0.000 1.073 91 L CA 1.920 56.738 54.840 -0.037 0.000 0.745 91 L CB -0.265 41.790 42.059 -0.007 0.000 0.894 91 L HN 0.103 nan 8.230 nan 0.000 0.432 92 H N -1.983 117.078 119.070 -0.014 0.000 2.387 92 H HA -0.205 4.349 4.556 -0.003 0.000 0.299 92 H C 2.344 177.607 175.328 -0.110 0.000 1.099 92 H CA 1.866 57.946 56.048 0.053 0.000 1.315 92 H CB -0.589 29.393 29.762 0.368 0.000 1.380 92 H HN 0.568 nan 8.280 nan 0.000 0.513 93 C N 0.455 119.550 119.300 -0.341 0.000 2.610 93 C HA -0.113 4.346 4.460 -0.003 0.000 0.285 93 C C 2.327 177.120 174.990 -0.330 0.000 1.267 93 C CA 1.230 59.803 59.018 -0.743 0.000 1.716 93 C CB -0.543 26.495 27.740 -1.170 0.000 2.117 93 C HN 0.561 nan 8.230 nan 0.000 0.481 94 D N 0.049 120.302 120.400 -0.244 0.000 2.144 94 D HA -0.056 4.583 4.640 -0.003 0.000 0.200 94 D C 2.131 178.277 176.300 -0.258 0.000 0.978 94 D CA 1.325 55.243 54.000 -0.136 0.000 0.833 94 D CB -0.232 40.555 40.800 -0.022 0.000 0.961 94 D HN 0.472 nan 8.370 nan 0.000 0.470 95 K N -0.586 119.617 120.400 -0.328 0.000 2.306 95 K HA 0.276 4.595 4.320 -0.003 0.000 0.200 95 K C 2.032 178.300 176.600 -0.553 0.000 1.083 95 K CA 0.103 56.177 56.287 -0.354 0.000 0.959 95 K CB 0.274 32.664 32.500 -0.183 0.000 0.994 95 K HN -0.012 nan 8.250 nan 0.000 0.492 96 L N 0.182 121.132 121.223 -0.455 0.000 2.307 96 L HA 0.068 4.406 4.340 -0.003 0.000 0.211 96 L C -0.306 176.426 176.870 -0.230 0.000 1.099 96 L CA 0.183 54.832 54.840 -0.318 0.000 0.816 96 L CB -0.485 41.397 42.059 -0.295 0.000 0.952 96 L HN 0.403 nan 8.230 nan 0.000 0.455 97 H N -0.788 118.295 119.070 0.022 0.000 2.748 97 H HA -0.101 4.454 4.556 -0.002 0.000 0.322 97 H C -0.365 175.062 175.328 0.164 0.000 1.208 97 H CA 0.085 56.185 56.048 0.087 0.000 1.151 97 H CB -2.172 27.643 29.762 0.088 0.000 1.505 97 H HN 0.080 nan 8.280 nan 0.000 0.429 98 V N 1.641 121.648 119.914 0.155 0.000 2.385 98 V HA 0.031 4.150 4.120 -0.003 0.000 0.269 98 V C 0.988 177.082 176.094 0.000 0.000 1.043 98 V CA -0.538 61.702 62.300 -0.101 0.000 0.906 98 V CB 1.696 33.315 31.823 -0.340 0.000 0.995 98 V HN 0.333 nan 8.190 nan 0.000 0.467 99 D N 7.890 128.301 120.400 0.018 0.000 2.487 99 D HA 0.059 4.698 4.640 -0.003 0.000 0.243 99 D C -1.483 174.552 176.300 -0.443 0.000 1.154 99 D CA -1.573 52.367 54.000 -0.100 0.000 0.876 99 D CB 1.751 42.567 40.800 0.028 0.000 1.161 99 D HN 0.237 nan 8.370 nan 0.000 0.478 100 P HA -0.138 nan 4.420 nan 0.000 0.223 100 P C 0.933 177.947 177.300 -0.477 0.000 1.144 100 P CA 0.753 63.401 63.100 -0.752 0.000 0.783 100 P CB 0.274 31.659 31.700 -0.524 0.000 0.771 101 E N 0.447 120.473 120.200 -0.291 0.000 2.209 101 E HA -0.202 4.146 4.350 -0.003 0.000 0.196 101 E C 1.532 178.029 176.600 -0.173 0.000 0.993 101 E CA 1.475 57.782 56.400 -0.154 0.000 0.819 101 E CB -1.132 28.527 29.700 -0.068 0.000 0.745 101 E HN 0.269 nan 8.360 nan 0.000 0.477 102 N N -1.028 117.499 118.700 -0.288 0.000 2.149 102 N HA -0.154 4.585 4.740 -0.003 0.000 0.188 102 N C 1.171 176.577 175.510 -0.174 0.000 1.019 102 N CA 1.438 54.341 53.050 -0.245 0.000 0.857 102 N CB -0.232 38.056 38.487 -0.330 0.000 0.997 102 N HN 0.172 nan 8.380 nan 0.000 0.426 103 F N 1.212 121.116 119.950 -0.077 0.000 2.234 103 F HA -0.022 4.504 4.527 -0.002 0.000 0.299 103 F C 2.109 177.873 175.800 -0.061 0.000 1.087 103 F CA 0.746 58.694 58.000 -0.086 0.000 1.340 103 F CB -0.504 38.415 39.000 -0.134 0.000 1.031 103 F HN 0.054 nan 8.300 nan 0.000 0.500 104 R N 0.425 120.965 120.500 0.068 0.000 2.093 104 R HA 0.015 4.353 4.340 -0.003 0.000 0.224 104 R C 2.128 178.423 176.300 -0.008 0.000 1.101 104 R CA 0.995 57.115 56.100 0.035 0.000 0.979 104 R CB -1.007 29.300 30.300 0.011 0.000 0.877 104 R HN 0.321 nan 8.270 nan 0.000 0.441 105 L N 1.051 122.228 121.223 -0.078 0.000 2.017 105 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 105 L C 2.535 179.384 176.870 -0.035 0.000 1.073 105 L CA 0.826 55.561 54.840 -0.175 0.000 0.745 105 L CB -0.520 41.312 42.059 -0.379 0.000 0.894 105 L HN 0.121 nan 8.230 nan 0.000 0.432 106 L N 0.360 121.591 121.223 0.014 0.000 2.079 106 L HA -0.106 4.233 4.340 -0.003 0.000 0.210 106 L C 2.331 179.220 176.870 0.033 0.000 1.081 106 L CA 2.101 56.969 54.840 0.047 0.000 0.752 106 L CB -1.012 41.094 42.059 0.078 0.000 0.896 106 L HN 0.149 nan 8.230 nan 0.000 0.433 107 G N -1.214 107.618 108.800 0.053 0.000 2.418 107 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.217 107 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.217 107 G C 1.596 176.539 174.900 0.073 0.000 1.158 107 G CA 0.755 45.897 45.100 0.071 0.000 0.771 107 G HN 0.628 nan 8.290 nan 0.000 0.545 108 A N 0.075 122.936 122.820 0.069 0.000 1.898 108 A HA 0.111 4.429 4.320 -0.003 0.000 0.216 108 A C 2.599 180.232 177.584 0.081 0.000 1.181 108 A CA 1.722 53.811 52.037 0.086 0.000 0.620 108 A CB -0.594 18.458 19.000 0.085 0.000 0.819 108 A HN 0.241 nan 8.150 nan 0.000 0.442 109 V N -0.225 119.738 119.914 0.082 0.000 2.295 109 V HA -0.235 3.883 4.120 -0.003 0.000 0.246 109 V C 2.504 178.591 176.094 -0.012 0.000 1.049 109 V CA 1.972 64.305 62.300 0.054 0.000 1.024 109 V CB -0.766 31.104 31.823 0.078 0.000 0.648 109 V HN 0.613 nan 8.190 nan 0.000 0.447 110 L N -0.016 121.191 121.223 -0.027 0.000 2.042 110 L HA -0.143 4.195 4.340 -0.003 0.000 0.210 110 L C 2.359 179.175 176.870 -0.091 0.000 1.076 110 L CA 1.907 56.698 54.840 -0.082 0.000 0.749 110 L CB -0.538 41.444 42.059 -0.128 0.000 0.893 110 L HN 0.126 nan 8.230 nan 0.000 0.432 111 V N -1.082 118.823 119.914 -0.015 0.000 2.332 111 V HA -0.373 3.746 4.120 -0.003 0.000 0.248 111 V C 2.621 178.629 176.094 -0.143 0.000 1.055 111 V CA 1.972 64.265 62.300 -0.013 0.000 1.038 111 V CB -0.824 31.103 31.823 0.173 0.000 0.651 111 V HN 0.672 nan 8.190 nan 0.000 0.450 112 C N -0.888 118.378 119.300 -0.056 0.000 2.425 112 C HA -0.088 4.370 4.460 -0.003 0.000 0.277 112 C C 2.734 177.667 174.990 -0.095 0.000 1.280 112 C CA 0.686 59.671 59.018 -0.055 0.000 1.744 112 C CB -0.832 26.898 27.740 -0.017 0.000 1.989 112 C HN 0.447 nan 8.230 nan 0.000 0.491 113 V N 0.992 120.832 119.914 -0.123 0.000 2.307 113 V HA -0.203 3.915 4.120 -0.003 0.000 0.245 113 V C 2.329 178.301 176.094 -0.204 0.000 1.045 113 V CA 1.825 64.050 62.300 -0.126 0.000 1.024 113 V CB -0.552 31.160 31.823 -0.185 0.000 0.651 113 V HN 0.554 nan 8.190 nan 0.000 0.449 114 L N -0.043 120.963 121.223 -0.361 0.000 2.093 114 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 114 L C 2.690 179.244 176.870 -0.527 0.000 1.085 114 L CA 1.427 55.996 54.840 -0.451 0.000 0.755 114 L CB -0.787 40.829 42.059 -0.738 0.000 0.904 114 L HN 0.362 nan 8.230 nan 0.000 0.435 115 A N -0.985 121.433 122.820 -0.669 0.000 1.898 115 A HA -0.257 4.062 4.320 -0.003 0.000 0.216 115 A C 2.256 179.839 177.584 -0.001 0.000 1.181 115 A CA 1.459 53.307 52.037 -0.314 0.000 0.620 115 A CB -0.936 18.010 19.000 -0.088 0.000 0.819 115 A HN 0.481 nan 8.150 nan 0.000 0.442 116 H N -1.199 117.834 119.070 -0.062 0.000 2.319 116 H HA -0.201 4.354 4.556 -0.002 0.000 0.297 116 H C 2.045 177.368 175.328 -0.009 0.000 1.097 116 H CA 2.128 58.179 56.048 0.005 0.000 1.285 116 H CB -0.150 29.651 29.762 0.064 0.000 1.368 116 H HN 0.725 nan 8.280 nan 0.000 0.495 117 H N -1.369 117.550 119.070 -0.252 0.000 2.333 117 H HA -0.087 4.467 4.556 -0.003 0.000 0.302 117 H C 1.818 176.825 175.328 -0.534 0.000 1.075 117 H CA 1.105 56.870 56.048 -0.471 0.000 1.348 117 H CB -0.051 29.368 29.762 -0.572 0.000 1.393 117 H HN 0.336 nan 8.280 nan 0.000 0.509 118 F N 0.671 120.620 119.950 -0.003 0.000 2.789 118 F HA 0.120 4.646 4.527 -0.003 0.000 0.300 118 F C 1.927 177.751 175.800 0.039 0.000 1.132 118 F CA 0.361 58.375 58.000 0.024 0.000 1.404 118 F CB 0.112 39.158 39.000 0.077 0.000 1.114 118 F HN 0.254 nan 8.300 nan 0.000 0.584 119 G N 1.592 110.470 108.800 0.130 0.000 2.634 119 G HA2 -0.484 3.474 3.960 -0.003 0.000 0.309 119 G HA3 -0.484 3.474 3.960 -0.003 0.000 0.309 119 G C 1.462 176.470 174.900 0.180 0.000 1.265 119 G CA 0.684 45.848 45.100 0.107 0.000 0.998 119 G HN 0.316 nan 8.290 nan 0.000 0.551 120 K N 1.591 122.070 120.400 0.130 0.000 2.286 120 K HA -0.126 4.192 4.320 -0.003 0.000 0.203 120 K C 2.128 178.814 176.600 0.144 0.000 1.045 120 K CA 2.552 58.912 56.287 0.121 0.000 0.935 120 K CB -0.377 32.170 32.500 0.079 0.000 0.737 120 K HN 0.743 nan 8.250 nan 0.000 0.460 121 E N -0.588 119.726 120.200 0.190 0.000 2.274 121 E HA -0.095 4.254 4.350 -0.003 0.000 0.194 121 E C -0.270 176.451 176.600 0.202 0.000 0.996 121 E CA 0.072 56.584 56.400 0.186 0.000 0.840 121 E CB -0.014 29.835 29.700 0.248 0.000 0.772 121 E HN 0.242 nan 8.360 nan 0.000 0.491 122 F N 2.415 122.423 119.950 0.095 0.000 2.573 122 F HA 0.089 4.614 4.527 -0.003 0.000 0.349 122 F C 0.250 176.089 175.800 0.066 0.000 1.213 122 F CA -0.437 57.603 58.000 0.066 0.000 1.300 122 F CB -0.250 38.804 39.000 0.091 0.000 1.661 122 F HN -0.207 nan 8.300 nan 0.000 0.616 123 T N 1.883 116.397 114.554 -0.067 0.000 2.813 123 T HA 0.183 4.531 4.350 -0.003 0.000 0.297 123 T C -1.571 173.040 174.700 -0.148 0.000 1.036 123 T CA -1.389 60.674 62.100 -0.063 0.000 1.044 123 T CB 1.051 69.895 68.868 -0.039 0.000 0.993 123 T HN 0.178 nan 8.240 nan 0.000 0.535 124 P HA -0.082 nan 4.420 nan 0.000 0.215 124 P C -1.397 175.849 177.300 -0.091 0.000 1.163 124 P CA 1.561 64.627 63.100 -0.057 0.000 0.894 124 P CB -1.200 30.492 31.700 -0.013 0.000 0.791 125 P HA -0.062 nan 4.420 nan 0.000 0.221 125 P C 1.508 178.738 177.300 -0.116 0.000 1.150 125 P CA 0.928 63.982 63.100 -0.076 0.000 0.800 125 P CB -0.366 31.302 31.700 -0.053 0.000 0.787 126 V N -0.105 119.691 119.914 -0.197 0.000 2.488 126 V HA -0.191 3.927 4.120 -0.003 0.000 0.246 126 V C 2.745 178.641 176.094 -0.330 0.000 1.046 126 V CA 1.539 63.701 62.300 -0.230 0.000 1.053 126 V CB -1.061 30.604 31.823 -0.263 0.000 0.679 126 V HN 0.168 nan 8.190 nan 0.000 0.458 127 Q N 0.428 119.882 119.800 -0.577 0.000 2.050 127 Q HA -0.229 4.109 4.340 -0.003 0.000 0.202 127 Q C 2.252 178.233 176.000 -0.032 0.000 0.980 127 Q CA 2.131 57.682 55.803 -0.420 0.000 0.840 127 Q CB -0.278 28.332 28.738 -0.214 0.000 0.898 127 Q HN 0.599 nan 8.270 nan 0.000 0.424 128 A N 0.824 123.616 122.820 -0.047 0.000 1.940 128 A HA -0.160 4.158 4.320 -0.003 0.000 0.219 128 A C 2.266 179.855 177.584 0.007 0.000 1.176 128 A CA 1.834 53.872 52.037 0.003 0.000 0.631 128 A CB -0.930 18.065 19.000 -0.010 0.000 0.814 128 A HN 0.591 nan 8.150 nan 0.000 0.446 129 A N -1.532 121.272 122.820 -0.026 0.000 1.873 129 A HA -0.055 4.264 4.320 -0.003 0.000 0.215 129 A C 2.084 179.623 177.584 -0.075 0.000 1.186 129 A CA 1.501 53.491 52.037 -0.079 0.000 0.616 129 A CB -0.836 18.079 19.000 -0.142 0.000 0.823 129 A HN 0.547 nan 8.150 nan 0.000 0.442 130 Y N 0.478 120.793 120.300 0.026 0.000 2.274 130 Y HA -0.220 4.328 4.550 -0.003 0.000 0.290 130 Y C 2.855 178.828 175.900 0.121 0.000 1.145 130 Y CA 1.741 59.916 58.100 0.125 0.000 1.203 130 Y CB -0.081 38.549 38.460 0.283 0.000 0.984 130 Y HN 0.335 nan 8.280 nan 0.000 0.533 131 Q N 0.431 120.364 119.800 0.221 0.000 2.084 131 Q HA -0.202 4.136 4.340 -0.003 0.000 0.202 131 Q C 2.080 178.139 176.000 0.098 0.000 0.978 131 Q CA 1.477 57.375 55.803 0.157 0.000 0.844 131 Q CB -0.361 28.448 28.738 0.118 0.000 0.898 131 Q HN 0.494 nan 8.270 nan 0.000 0.426 132 K N 0.019 120.450 120.400 0.052 0.000 2.097 132 K HA -0.092 4.227 4.320 -0.003 0.000 0.206 132 K C 2.216 178.814 176.600 -0.003 0.000 1.049 132 K CA 1.146 57.443 56.287 0.016 0.000 0.933 132 K CB -0.048 32.443 32.500 -0.014 0.000 0.717 132 K HN -0.017 nan 8.250 nan 0.000 0.442 133 V N 1.216 121.119 119.914 -0.019 0.000 2.270 133 V HA -0.223 3.895 4.120 -0.003 0.000 0.245 133 V C 2.352 178.461 176.094 0.024 0.000 1.043 133 V CA 1.903 64.168 62.300 -0.058 0.000 1.014 133 V CB -0.462 31.259 31.823 -0.170 0.000 0.645 133 V HN 0.260 nan 8.190 nan 0.000 0.447 134 V N -0.639 119.366 119.914 0.152 0.000 2.490 134 V HA -0.126 3.993 4.120 -0.003 0.000 0.250 134 V C 2.417 178.568 176.094 0.095 0.000 1.061 134 V CA 1.910 64.330 62.300 0.200 0.000 1.064 134 V CB -1.273 30.693 31.823 0.239 0.000 0.670 134 V HN 0.378 nan 8.190 nan 0.000 0.461 135 A N 1.411 124.271 122.820 0.066 0.000 1.873 135 A HA 0.106 4.425 4.320 -0.003 0.000 0.215 135 A C 2.424 180.010 177.584 0.004 0.000 1.186 135 A CA 1.832 53.891 52.037 0.038 0.000 0.616 135 A CB -1.534 17.488 19.000 0.038 0.000 0.823 135 A HN 0.698 nan 8.150 nan 0.000 0.442 136 G N -0.529 108.262 108.800 -0.015 0.000 2.440 136 G HA2 -0.127 3.831 3.960 -0.003 0.000 0.218 136 G HA3 -0.127 3.831 3.960 -0.003 0.000 0.218 136 G C 1.502 176.357 174.900 -0.076 0.000 1.154 136 G CA 1.311 46.386 45.100 -0.041 0.000 0.767 136 G HN 0.316 nan 8.290 nan 0.000 0.552 137 V N 1.445 121.291 119.914 -0.113 0.000 2.358 137 V HA -0.087 4.031 4.120 -0.003 0.000 0.246 137 V C 3.315 179.233 176.094 -0.293 0.000 1.047 137 V CA 1.906 64.050 62.300 -0.260 0.000 1.035 137 V CB -0.779 30.859 31.823 -0.308 0.000 0.658 137 V HN 0.475 nan 8.190 nan 0.000 0.452 138 A N 0.374 123.117 122.820 -0.128 0.000 1.908 138 A HA -0.289 4.030 4.320 -0.003 0.000 0.218 138 A C 2.038 179.596 177.584 -0.042 0.000 1.181 138 A CA 2.381 54.383 52.037 -0.059 0.000 0.627 138 A CB -0.879 18.161 19.000 0.066 0.000 0.818 138 A HN 0.702 nan 8.150 nan 0.000 0.445 139 N N -0.062 118.621 118.700 -0.027 0.000 2.120 139 N HA -0.064 4.674 4.740 -0.003 0.000 0.188 139 N C 1.948 177.473 175.510 0.024 0.000 1.024 139 N CA 0.985 54.041 53.050 0.010 0.000 0.852 139 N CB -0.239 38.254 38.487 0.009 0.000 1.003 139 N HN 0.507 nan 8.380 nan 0.000 0.424 140 A N 1.101 123.896 122.820 -0.040 0.000 1.930 140 A HA -0.039 4.279 4.320 -0.003 0.000 0.217 140 A C 2.071 179.703 177.584 0.081 0.000 1.175 140 A CA 0.903 52.941 52.037 0.001 0.000 0.627 140 A CB -0.565 18.451 19.000 0.027 0.000 0.815 140 A HN 0.196 nan 8.150 nan 0.000 0.443 141 L N -1.163 119.940 121.223 -0.201 0.000 2.376 141 L HA -0.081 4.257 4.340 -0.003 0.000 0.219 141 L C 2.574 179.480 176.870 0.060 0.000 1.133 141 L CA 0.767 55.414 54.840 -0.322 0.000 0.816 141 L CB -0.152 41.207 42.059 -1.166 0.000 0.933 141 L HN 0.454 nan 8.230 nan 0.000 0.449 142 A N -1.216 121.690 122.820 0.143 0.000 2.267 142 A HA -0.073 4.246 4.320 -0.003 0.000 0.213 142 A C 1.846 179.605 177.584 0.292 0.000 1.192 142 A CA 0.360 52.510 52.037 0.189 0.000 0.851 142 A CB -0.625 18.386 19.000 0.019 0.000 0.881 142 A HN 0.626 nan 8.150 nan 0.000 0.494 143 H N -0.353 118.819 119.070 0.170 0.000 2.422 143 H HA 0.023 4.577 4.556 -0.003 0.000 0.298 143 H C 1.093 176.536 175.328 0.191 0.000 1.098 143 H CA 1.832 57.968 56.048 0.146 0.000 1.315 143 H CB 0.105 29.922 29.762 0.092 0.000 1.382 143 H HN 0.131 nan 8.280 nan 0.000 0.523 144 K N 0.606 120.831 120.400 -0.291 0.000 2.417 144 K HA 0.044 4.362 4.320 -0.003 0.000 0.196 144 K C -0.646 176.012 176.600 0.097 0.000 1.023 144 K CA -0.166 55.990 56.287 -0.218 0.000 1.122 144 K CB -0.116 32.205 32.500 -0.298 0.000 0.850 144 K HN 0.406 nan 8.250 nan 0.000 0.521 145 Y N 1.232 121.566 120.300 0.058 0.000 2.397 145 Y HA 0.002 4.550 4.550 -0.003 0.000 0.335 145 Y C 1.139 177.120 175.900 0.134 0.000 1.213 145 Y CA 0.167 58.319 58.100 0.086 0.000 1.391 145 Y CB 0.597 39.091 38.460 0.057 0.000 1.293 145 Y HN 0.294 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.146 119.070 0.127 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.094 56.048 0.077 0.000 1.023 146 H CB 0.000 29.777 29.762 0.026 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496