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 2b3m_1_A DATA FIRST_RESID 6 DATA SEQUENCE VKMMSLLEEM KGIYSKKGGK VKPFEKFEGE LKEGYRFEYE KKLCEIDVAM DATA SEQUENCE FGLISGDLNP VHFDEDFASK TRFGGRVVHG MLTTSLVSAA VARLPGTVVL DATA SEQUENCE LEQSFRYTSP VRIGDVVRVE GVVSGVEKNR YTIDVKCYTG DKVVAEGVVK DATA SEQUENCE VLIW 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.085 176.094 -0.015 0.000 1.182 6 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 6 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 7 K N 3.883 124.274 120.400 -0.014 0.000 2.250 7 K HA 0.290 4.610 4.320 -0.001 0.000 0.285 7 K C 0.892 177.481 176.600 -0.018 0.000 1.097 7 K CA -0.545 55.733 56.287 -0.015 0.000 0.913 7 K CB 1.076 33.569 32.500 -0.012 0.000 1.179 7 K HN 0.697 nan 8.250 nan 0.000 0.462 8 M N 3.085 122.671 119.600 -0.023 0.000 2.117 8 M HA -0.141 4.339 4.480 -0.001 0.000 0.262 8 M C 1.453 177.735 176.300 -0.030 0.000 1.065 8 M CA 1.972 57.255 55.300 -0.029 0.000 1.114 8 M CB -0.054 32.524 32.600 -0.036 0.000 1.361 8 M HN 0.577 nan 8.290 nan 0.000 0.408 9 M N -0.431 119.152 119.600 -0.027 0.000 2.159 9 M HA -0.094 4.386 4.480 -0.001 0.000 0.263 9 M C 2.231 178.521 176.300 -0.018 0.000 1.063 9 M CA 1.579 56.863 55.300 -0.026 0.000 1.110 9 M CB -1.153 31.434 32.600 -0.023 0.000 1.374 9 M HN 0.303 nan 8.290 nan 0.000 0.411 10 S N 0.232 115.924 115.700 -0.014 0.000 2.368 10 S HA -0.080 4.390 4.470 -0.001 0.000 0.224 10 S C 1.776 176.371 174.600 -0.009 0.000 1.029 10 S CA 0.964 59.158 58.200 -0.009 0.000 0.988 10 S CB -0.451 62.745 63.200 -0.007 0.000 0.838 10 S HN 0.423 nan 8.310 nan 0.000 0.462 11 L N 1.671 122.885 121.223 -0.014 0.000 2.017 11 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 11 L C 2.052 178.912 176.870 -0.016 0.000 1.073 11 L CA 1.463 56.294 54.840 -0.014 0.000 0.745 11 L CB -0.798 41.249 42.059 -0.019 0.000 0.894 11 L HN 0.256 nan 8.230 nan 0.000 0.432 12 L N -0.286 120.922 121.223 -0.025 0.000 2.042 12 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 12 L C 2.477 179.339 176.870 -0.014 0.000 1.076 12 L CA 2.019 56.840 54.840 -0.031 0.000 0.749 12 L CB -0.842 41.190 42.059 -0.044 0.000 0.893 12 L HN 0.442 nan 8.230 nan 0.000 0.432 13 E N -0.127 120.069 120.200 -0.006 0.000 2.077 13 E HA -0.268 4.082 4.350 -0.001 0.000 0.193 13 E C 2.185 178.794 176.600 0.016 0.000 0.989 13 E CA 1.678 58.082 56.400 0.006 0.000 0.800 13 E CB -0.227 29.476 29.700 0.004 0.000 0.746 13 E HN 0.638 nan 8.360 nan 0.000 0.452 14 E N -0.897 119.310 120.200 0.011 0.000 2.051 14 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 14 E C 1.795 178.413 176.600 0.030 0.000 0.991 14 E CA 1.426 57.837 56.400 0.018 0.000 0.799 14 E CB -0.038 29.669 29.700 0.011 0.000 0.748 14 E HN 0.227 nan 8.360 nan 0.000 0.449 15 M N 0.701 120.314 119.600 0.023 0.000 2.229 15 M HA -0.091 4.389 4.480 -0.001 0.000 0.264 15 M C 2.148 178.492 176.300 0.075 0.000 1.063 15 M CA 1.279 56.600 55.300 0.035 0.000 1.114 15 M CB -0.752 31.848 32.600 0.000 0.000 1.387 15 M HN 0.040 nan 8.290 nan 0.000 0.420 16 K N -0.003 120.433 120.400 0.060 0.000 2.032 16 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 16 K C 2.016 178.702 176.600 0.144 0.000 1.048 16 K CA 1.629 57.982 56.287 0.110 0.000 0.927 16 K CB -0.401 32.140 32.500 0.068 0.000 0.712 16 K HN 0.398 nan 8.250 nan 0.000 0.441 17 G N 1.179 110.032 108.800 0.088 0.000 2.446 17 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.217 17 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.217 17 G C 1.493 176.437 174.900 0.074 0.000 1.168 17 G CA 1.112 46.253 45.100 0.069 0.000 0.771 17 G HN 0.255 nan 8.290 nan 0.000 0.551 18 I N -0.761 119.859 120.570 0.083 0.000 2.179 18 I HA -0.164 4.006 4.170 -0.001 0.000 0.242 18 I C 2.447 178.632 176.117 0.113 0.000 1.088 18 I CA 1.240 62.589 61.300 0.082 0.000 1.357 18 I CB -0.323 37.723 38.000 0.077 0.000 1.051 18 I HN 0.220 nan 8.210 nan 0.000 0.409 19 Y N 1.495 121.806 120.300 0.018 0.000 2.114 19 Y HA -0.331 4.218 4.550 -0.001 0.000 0.282 19 Y C 2.783 178.695 175.900 0.020 0.000 1.165 19 Y CA 1.943 60.056 58.100 0.022 0.000 1.148 19 Y CB -0.474 38.000 38.460 0.023 0.000 0.972 19 Y HN 0.046 nan 8.280 nan 0.000 0.504 20 S N -0.007 115.692 115.700 -0.003 0.000 2.382 20 S HA -0.168 4.301 4.470 -0.001 0.000 0.228 20 S C 1.853 176.395 174.600 -0.096 0.000 1.027 20 S CA 1.460 59.603 58.200 -0.096 0.000 0.991 20 S CB -0.235 62.974 63.200 0.015 0.000 0.823 20 S HN 0.453 nan 8.310 nan 0.000 0.469 21 K N 0.653 121.029 120.400 -0.040 0.000 2.283 21 K HA 0.033 4.353 4.320 -0.001 0.000 0.202 21 K C 1.181 177.753 176.600 -0.048 0.000 1.048 21 K CA 0.687 56.955 56.287 -0.031 0.000 0.948 21 K CB 0.060 32.558 32.500 -0.003 0.000 0.742 21 K HN 0.047 nan 8.250 nan 0.000 0.458 22 K N -0.299 120.058 120.400 -0.071 0.000 2.437 22 K HA 0.086 4.406 4.320 -0.001 0.000 0.198 22 K C 0.784 177.310 176.600 -0.123 0.000 1.024 22 K CA 0.471 56.718 56.287 -0.068 0.000 1.148 22 K CB 1.005 33.491 32.500 -0.024 0.000 0.860 22 K HN 0.370 nan 8.250 nan 0.000 0.515 23 G N 0.589 109.285 108.800 -0.173 0.000 2.159 23 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.227 23 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.227 23 G C 0.478 175.196 174.900 -0.304 0.000 0.986 23 G CA -0.169 44.822 45.100 -0.181 0.000 0.651 23 G HN 0.487 nan 8.290 nan 0.000 0.523 24 G N 0.128 108.554 108.800 -0.623 0.000 2.467 24 G HA2 0.501 4.461 3.960 -0.001 0.000 0.257 24 G HA3 0.501 4.461 3.960 -0.001 0.000 0.257 24 G C 0.009 174.590 174.900 -0.531 0.000 1.227 24 G CA -0.394 44.050 45.100 -1.093 0.000 0.835 24 G HN 0.249 nan 8.290 nan 0.000 0.556 25 K N 2.065 122.375 120.400 -0.150 0.000 2.281 25 K HA 0.232 4.552 4.320 -0.001 0.000 0.272 25 K C -0.455 176.286 176.600 0.234 0.000 1.048 25 K CA -0.582 55.728 56.287 0.039 0.000 0.898 25 K CB 1.916 34.435 32.500 0.033 0.000 1.128 25 K HN 0.175 nan 8.250 nan 0.000 0.460 26 V N 4.324 124.368 119.914 0.217 0.000 2.439 26 V HA 0.044 4.164 4.120 -0.001 0.000 0.271 26 V C 0.702 176.888 176.094 0.154 0.000 1.040 26 V CA -0.203 62.239 62.300 0.236 0.000 1.002 26 V CB 0.151 32.089 31.823 0.191 0.000 1.000 26 V HN 0.423 nan 8.190 nan 0.000 0.477 27 K N 6.012 126.510 120.400 0.164 0.000 2.285 27 K HA 0.362 4.682 4.320 -0.001 0.000 0.286 27 K C -2.224 174.473 176.600 0.161 0.000 1.072 27 K CA -1.485 54.895 56.287 0.156 0.000 0.913 27 K CB 1.335 33.965 32.500 0.216 0.000 1.067 27 K HN 0.458 nan 8.250 nan 0.000 0.479 28 P HA -0.012 nan 4.420 nan 0.000 0.266 28 P C -0.671 176.713 177.300 0.140 0.000 1.195 28 P CA -0.121 63.049 63.100 0.117 0.000 0.768 28 P CB 0.224 31.968 31.700 0.073 0.000 0.838 29 F N 3.279 123.225 119.950 -0.006 0.000 2.334 29 F HA 0.230 4.757 4.527 -0.001 0.000 0.365 29 F C 0.206 175.964 175.800 -0.070 0.000 1.124 29 F CA -0.237 57.734 58.000 -0.049 0.000 1.166 29 F CB 0.295 39.260 39.000 -0.058 0.000 1.355 29 F HN 0.241 nan 8.300 nan 0.000 0.532 30 E N 5.037 124.977 120.200 -0.433 0.000 2.199 30 E HA 0.242 4.592 4.350 -0.001 0.000 0.265 30 E C -0.632 175.629 176.600 -0.564 0.000 0.882 30 E CA -1.236 54.959 56.400 -0.342 0.000 0.759 30 E CB 1.519 31.125 29.700 -0.156 0.000 1.148 30 E HN 0.273 nan 8.360 nan 0.000 0.412 31 K N 2.308 122.444 120.400 -0.440 0.000 2.382 31 K HA 0.207 4.526 4.320 -0.001 0.000 0.275 31 K C 0.051 176.495 176.600 -0.259 0.000 1.009 31 K CA 0.155 56.178 56.287 -0.441 0.000 0.970 31 K CB 0.364 32.726 32.500 -0.230 0.000 0.934 31 K HN 0.402 nan 8.250 nan 0.000 0.479 32 F N 1.301 121.166 119.950 -0.141 0.000 2.485 32 F HA 0.010 4.537 4.527 -0.000 0.000 0.327 32 F C 1.436 177.239 175.800 0.005 0.000 1.203 32 F CA 0.007 57.988 58.000 -0.031 0.000 1.295 32 F CB 0.590 39.610 39.000 0.033 0.000 1.191 32 F HN 0.405 nan 8.300 nan 0.000 0.588 33 E N -0.228 120.147 120.200 0.291 0.000 2.281 33 E HA 0.657 5.007 4.350 -0.001 0.000 0.257 33 E C -0.142 176.600 176.600 0.237 0.000 0.971 33 E CA -0.637 55.871 56.400 0.180 0.000 0.839 33 E CB 1.827 31.599 29.700 0.120 0.000 1.238 33 E HN 0.806 nan 8.360 nan 0.000 0.412 34 G N 0.705 109.604 108.800 0.166 0.000 2.661 34 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.685 34 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.685 34 G C -1.052 173.933 174.900 0.140 0.000 1.298 34 G CA -0.923 44.295 45.100 0.197 0.000 0.855 34 G HN 0.358 nan 8.290 nan 0.000 0.560 35 E N 0.052 120.331 120.200 0.131 0.000 2.229 35 E HA 0.358 4.707 4.350 -0.001 0.000 0.283 35 E C 0.781 177.380 176.600 -0.001 0.000 1.030 35 E CA -0.406 56.025 56.400 0.051 0.000 0.836 35 E CB 1.337 31.078 29.700 0.067 0.000 1.068 35 E HN 0.462 nan 8.360 nan 0.000 0.401 36 L N 4.317 125.413 121.223 -0.211 0.000 2.453 36 L HA 0.086 4.425 4.340 -0.001 0.000 0.272 36 L C 0.710 177.594 176.870 0.024 0.000 1.182 36 L CA 0.556 55.178 54.840 -0.363 0.000 0.858 36 L CB 0.180 41.953 42.059 -0.475 0.000 1.120 36 L HN 0.468 nan 8.230 nan 0.000 0.474 37 K N 2.985 123.472 120.400 0.144 0.000 2.711 37 K HA 0.184 4.503 4.320 -0.001 0.000 0.294 37 K C -1.133 175.597 176.600 0.216 0.000 1.037 37 K CA -0.833 55.572 56.287 0.198 0.000 0.858 37 K CB 0.779 33.365 32.500 0.144 0.000 1.521 37 K HN 0.336 nan 8.250 nan 0.000 0.386 38 E N 0.530 120.815 120.200 0.142 0.000 2.558 38 E HA 0.155 4.505 4.350 -0.001 0.000 0.255 38 E C 0.717 177.395 176.600 0.130 0.000 0.968 38 E CA 2.331 58.802 56.400 0.118 0.000 0.939 38 E CB -0.307 29.429 29.700 0.060 0.000 0.921 38 E HN 0.843 nan 8.360 nan 0.000 0.477 39 G N 4.231 113.113 108.800 0.136 0.000 2.175 39 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.244 39 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.244 39 G C 0.048 175.028 174.900 0.133 0.000 0.982 39 G CA 0.276 45.438 45.100 0.105 0.000 0.641 39 G HN 0.652 nan 8.290 nan 0.000 0.527 40 Y N 2.752 123.100 120.300 0.079 0.000 2.544 40 Y HA 0.542 5.092 4.550 -0.000 0.000 0.330 40 Y C 0.868 176.830 175.900 0.103 0.000 1.136 40 Y CA 0.037 58.189 58.100 0.086 0.000 1.417 40 Y CB 0.409 38.935 38.460 0.109 0.000 1.229 40 Y HN 0.284 nan 8.280 nan 0.000 0.532 41 R N 6.734 127.018 120.500 -0.361 0.000 2.711 41 R HA 0.584 4.924 4.340 -0.001 0.000 0.284 41 R C -1.534 174.535 176.300 -0.385 0.000 0.968 41 R CA -0.814 55.116 56.100 -0.283 0.000 0.924 41 R CB 1.693 31.844 30.300 -0.249 0.000 1.162 41 R HN 0.714 nan 8.270 nan 0.000 0.465 42 F N -1.253 118.484 119.950 -0.355 0.000 2.686 42 F HA 0.586 5.113 4.527 -0.000 0.000 0.311 42 F C -1.110 174.529 175.800 -0.268 0.000 1.128 42 F CA -1.153 56.537 58.000 -0.517 0.000 0.946 42 F CB 1.637 40.178 39.000 -0.764 0.000 1.336 42 F HN 0.555 nan 8.300 nan 0.000 0.457 43 E N 0.779 120.924 120.200 -0.092 0.000 2.413 43 E HA 0.638 4.988 4.350 -0.001 0.000 0.277 43 E C -2.427 174.388 176.600 0.358 0.000 0.958 43 E CA -0.995 55.448 56.400 0.073 0.000 0.779 43 E CB 3.170 32.854 29.700 -0.026 0.000 1.278 43 E HN 0.858 nan 8.360 nan 0.000 0.456 44 Y N 0.701 121.130 120.300 0.215 0.000 2.480 44 Y HA 0.354 4.903 4.550 -0.001 0.000 0.329 44 Y C -2.029 173.961 175.900 0.149 0.000 1.127 44 Y CA -0.398 57.853 58.100 0.252 0.000 1.037 44 Y CB 1.853 40.524 38.460 0.352 0.000 1.320 44 Y HN 0.832 nan 8.280 nan 0.000 0.446 45 E N 4.547 124.459 120.200 -0.480 0.000 2.383 45 E HA 0.655 5.005 4.350 -0.001 0.000 0.275 45 E C -2.017 174.281 176.600 -0.504 0.000 0.918 45 E CA -1.337 54.844 56.400 -0.366 0.000 0.764 45 E CB 3.267 32.883 29.700 -0.140 0.000 1.252 45 E HN 0.546 nan 8.360 nan 0.000 0.449 46 K N 1.347 121.580 120.400 -0.279 0.000 2.557 46 K HA 0.261 4.580 4.320 -0.001 0.000 0.261 46 K C -1.534 175.022 176.600 -0.073 0.000 0.932 46 K CA -0.857 55.325 56.287 -0.176 0.000 0.829 46 K CB 2.359 34.778 32.500 -0.135 0.000 1.358 46 K HN 0.502 nan 8.250 nan 0.000 0.430 47 K N 3.674 124.048 120.400 -0.044 0.000 2.270 47 K HA 0.281 4.601 4.320 -0.001 0.000 0.276 47 K C -0.941 175.654 176.600 -0.007 0.000 1.023 47 K CA -0.293 55.977 56.287 -0.028 0.000 0.955 47 K CB 0.534 33.017 32.500 -0.029 0.000 0.975 47 K HN 0.461 nan 8.250 nan 0.000 0.471 48 L N 5.208 126.420 121.223 -0.018 0.000 2.295 48 L HA 0.350 4.690 4.340 -0.001 0.000 0.281 48 L C -0.571 176.285 176.870 -0.023 0.000 1.018 48 L CA -0.967 53.864 54.840 -0.013 0.000 0.841 48 L CB 1.257 43.291 42.059 -0.043 0.000 1.218 48 L HN 0.749 nan 8.230 nan 0.000 0.424 49 C N 1.122 120.417 119.300 -0.008 0.000 2.547 49 C HA 0.256 4.716 4.460 -0.001 0.000 0.411 49 C C 1.920 176.905 174.990 -0.009 0.000 1.424 49 C CA -0.534 58.472 59.018 -0.021 0.000 1.848 49 C CB 1.630 29.347 27.740 -0.038 0.000 2.062 49 C HN 0.828 nan 8.230 nan 0.000 0.504 50 E N 0.327 120.522 120.200 -0.009 0.000 2.070 50 E HA -0.204 4.146 4.350 -0.001 0.000 0.197 50 E C 1.682 178.316 176.600 0.057 0.000 1.004 50 E CA 1.133 57.540 56.400 0.012 0.000 0.805 50 E CB -0.257 29.458 29.700 0.025 0.000 0.744 50 E HN 0.587 nan 8.360 nan 0.000 0.451 51 I N 1.328 121.931 120.570 0.055 0.000 2.264 51 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 51 I C 1.248 177.476 176.117 0.185 0.000 1.111 51 I CA 1.688 63.053 61.300 0.109 0.000 1.382 51 I CB -0.243 37.785 38.000 0.046 0.000 1.060 51 I HN 0.064 nan 8.210 nan 0.000 0.418 52 D N -0.157 120.345 120.400 0.170 0.000 2.117 52 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 52 D C 2.349 178.729 176.300 0.134 0.000 0.982 52 D CA 1.650 55.761 54.000 0.185 0.000 0.828 52 D CB -0.184 40.696 40.800 0.135 0.000 0.967 52 D HN 0.318 nan 8.370 nan 0.000 0.464 53 V N 1.911 121.869 119.914 0.073 0.000 2.307 53 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 53 V C 2.671 178.900 176.094 0.225 0.000 1.045 53 V CA 1.746 64.075 62.300 0.047 0.000 1.024 53 V CB -0.827 30.910 31.823 -0.143 0.000 0.651 53 V HN 0.151 nan 8.190 nan 0.000 0.449 54 A N -0.387 122.604 122.820 0.285 0.000 1.883 54 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 54 A C 2.272 180.036 177.584 0.300 0.000 1.186 54 A CA 2.409 54.709 52.037 0.439 0.000 0.624 54 A CB -0.515 18.667 19.000 0.303 0.000 0.822 54 A HN 0.489 nan 8.150 nan 0.000 0.444 55 M N -2.376 117.354 119.600 0.218 0.000 2.117 55 M HA -0.075 4.405 4.480 -0.001 0.000 0.262 55 M C 2.162 178.528 176.300 0.110 0.000 1.065 55 M CA 1.653 57.038 55.300 0.143 0.000 1.114 55 M CB -0.408 32.269 32.600 0.128 0.000 1.361 55 M HN 0.527 nan 8.290 nan 0.000 0.408 56 F N 0.957 120.896 119.950 -0.018 0.000 2.102 56 F HA -0.098 4.429 4.527 -0.000 0.000 0.298 56 F C 2.247 177.976 175.800 -0.118 0.000 1.105 56 F CA 1.834 59.750 58.000 -0.140 0.000 1.239 56 F CB -0.772 38.030 39.000 -0.330 0.000 0.991 56 F HN 0.091 nan 8.300 nan 0.000 0.474 57 G N 0.579 109.502 108.800 0.206 0.000 2.440 57 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.218 57 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.218 57 G C 1.773 176.693 174.900 0.034 0.000 1.154 57 G CA 1.216 46.476 45.100 0.266 0.000 0.767 57 G HN 0.427 nan 8.290 nan 0.000 0.552 58 L N 0.796 122.034 121.223 0.026 0.000 2.027 58 L HA -0.012 4.328 4.340 -0.001 0.000 0.206 58 L C 2.908 179.725 176.870 -0.088 0.000 1.074 58 L CA 1.332 56.155 54.840 -0.029 0.000 0.745 58 L CB -0.441 41.616 42.059 -0.002 0.000 0.898 58 L HN 0.425 nan 8.230 nan 0.000 0.433 59 I N -2.797 117.689 120.570 -0.140 0.000 2.439 59 I HA -0.137 4.032 4.170 -0.001 0.000 0.251 59 I C 2.565 178.540 176.117 -0.237 0.000 1.139 59 I CA 1.540 62.735 61.300 -0.174 0.000 1.438 59 I CB -0.384 37.509 38.000 -0.178 0.000 1.085 59 I HN 0.232 nan 8.210 nan 0.000 0.427 60 S N 0.726 116.206 115.700 -0.367 0.000 2.458 60 S HA 0.278 4.748 4.470 -0.001 0.000 0.223 60 S C 1.861 176.362 174.600 -0.165 0.000 1.019 60 S CA 0.513 58.505 58.200 -0.348 0.000 0.937 60 S CB -0.032 62.802 63.200 -0.609 0.000 0.788 60 S HN 0.817 nan 8.310 nan 0.000 0.511 61 G N 1.406 110.136 108.800 -0.117 0.000 2.159 61 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.256 61 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.256 61 G C -0.193 174.719 174.900 0.019 0.000 0.977 61 G CA 0.191 45.263 45.100 -0.046 0.000 0.652 61 G HN 0.617 nan 8.290 nan 0.000 0.531 62 D N 0.805 121.250 120.400 0.074 0.000 2.470 62 D HA 0.349 4.989 4.640 -0.001 0.000 0.226 62 D C 1.264 177.827 176.300 0.439 0.000 1.196 62 D CA -0.274 53.890 54.000 0.274 0.000 0.979 62 D CB -0.306 40.749 40.800 0.425 0.000 1.059 62 D HN 0.300 nan 8.370 nan 0.000 0.515 63 L N 3.524 124.873 121.223 0.210 0.000 3.034 63 L HA 0.211 4.551 4.340 -0.001 0.000 0.245 63 L C 0.871 177.810 176.870 0.116 0.000 1.295 63 L CA -0.461 54.401 54.840 0.037 0.000 1.068 63 L CB -0.502 41.416 42.059 -0.236 0.000 1.426 63 L HN 0.272 nan 8.230 nan 0.000 0.531 64 N N 1.717 120.587 118.700 0.282 0.000 2.374 64 N HA -0.052 4.688 4.740 -0.001 0.000 0.269 64 N C -1.498 174.046 175.510 0.056 0.000 1.310 64 N CA -0.996 52.114 53.050 0.099 0.000 0.877 64 N CB 1.099 39.632 38.487 0.076 0.000 1.096 64 N HN -0.017 nan 8.380 nan 0.000 0.484 65 P HA -0.181 nan 4.420 nan 0.000 0.218 65 P C 1.281 178.556 177.300 -0.043 0.000 1.146 65 P CA 0.531 63.480 63.100 -0.251 0.000 0.813 65 P CB 0.238 31.322 31.700 -1.028 0.000 0.778 66 V N -0.871 119.012 119.914 -0.050 0.000 2.720 66 V HA -0.240 3.879 4.120 -0.001 0.000 0.256 66 V C 1.652 177.642 176.094 -0.172 0.000 1.082 66 V CA 2.021 64.347 62.300 0.043 0.000 1.101 66 V CB -1.075 30.755 31.823 0.012 0.000 0.693 66 V HN 0.280 nan 8.190 nan 0.000 0.479 67 H N -2.827 116.214 119.070 -0.049 0.000 2.563 67 H HA 0.185 4.741 4.556 -0.001 0.000 0.264 67 H C 1.443 176.496 175.328 -0.458 0.000 0.957 67 H CA 0.992 56.828 56.048 -0.354 0.000 1.173 67 H CB 0.262 29.572 29.762 -0.753 0.000 1.420 67 H HN 0.515 nan 8.280 nan 0.000 0.551 68 F N -0.606 119.384 119.950 0.066 0.000 2.640 68 F HA 0.104 4.631 4.527 -0.000 0.000 0.285 68 F C 0.613 176.445 175.800 0.053 0.000 1.031 68 F CA -0.295 57.745 58.000 0.066 0.000 1.240 68 F CB 0.865 39.898 39.000 0.054 0.000 1.011 68 F HN -0.049 nan 8.300 nan 0.000 0.656 69 D N 1.207 121.749 120.400 0.237 0.000 2.412 69 D HA 0.054 4.693 4.640 -0.001 0.000 0.224 69 D C 0.883 177.295 176.300 0.187 0.000 1.093 69 D CA 0.182 54.293 54.000 0.186 0.000 0.850 69 D CB 1.363 42.252 40.800 0.148 0.000 1.046 69 D HN 0.348 nan 8.370 nan 0.000 0.507 70 E N 2.767 123.046 120.200 0.132 0.000 2.110 70 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 70 E C 0.480 177.140 176.600 0.100 0.000 0.988 70 E CA 1.417 57.876 56.400 0.098 0.000 0.804 70 E CB 0.369 30.110 29.700 0.069 0.000 0.745 70 E HN 0.494 nan 8.360 nan 0.000 0.458 71 D N -0.741 119.726 120.400 0.111 0.000 2.103 71 D HA -0.109 4.531 4.640 -0.001 0.000 0.199 71 D C 1.504 177.868 176.300 0.107 0.000 0.978 71 D CA 0.987 55.043 54.000 0.092 0.000 0.829 71 D CB -0.163 40.688 40.800 0.084 0.000 0.981 71 D HN 0.173 nan 8.370 nan 0.000 0.464 72 F N 1.469 121.433 119.950 0.024 0.000 2.065 72 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 72 F C 2.110 177.922 175.800 0.019 0.000 1.112 72 F CA 1.797 59.808 58.000 0.019 0.000 1.212 72 F CB -0.311 38.702 39.000 0.022 0.000 0.975 72 F HN -0.041 nan 8.300 nan 0.000 0.476 73 A N -0.255 122.681 122.820 0.193 0.000 1.969 73 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 73 A C 2.299 179.875 177.584 -0.014 0.000 1.169 73 A CA 1.800 53.890 52.037 0.087 0.000 0.635 73 A CB -1.387 17.712 19.000 0.164 0.000 0.810 73 A HN 0.558 nan 8.150 nan 0.000 0.445 74 S N -0.071 115.626 115.700 -0.004 0.000 2.447 74 S HA -0.125 4.345 4.470 -0.001 0.000 0.233 74 S C 1.567 176.131 174.600 -0.061 0.000 1.006 74 S CA 1.436 59.629 58.200 -0.013 0.000 0.957 74 S CB -0.313 62.889 63.200 0.004 0.000 0.773 74 S HN 0.616 nan 8.310 nan 0.000 0.507 75 K N 1.683 122.003 120.400 -0.133 0.000 2.418 75 K HA 0.088 4.407 4.320 -0.001 0.000 0.195 75 K C 1.132 177.609 176.600 -0.205 0.000 1.035 75 K CA 0.748 56.936 56.287 -0.165 0.000 1.003 75 K CB 0.031 32.414 32.500 -0.196 0.000 0.793 75 K HN 0.676 nan 8.250 nan 0.000 0.494 76 T N -1.849 112.567 114.554 -0.230 0.000 2.788 76 T HA 0.177 4.527 4.350 -0.001 0.000 0.280 76 T C 1.084 175.698 174.700 -0.144 0.000 0.984 76 T CA -0.643 61.324 62.100 -0.222 0.000 0.972 76 T CB 1.296 70.031 68.868 -0.221 0.000 1.039 76 T HN -0.019 nan 8.240 nan 0.000 0.530 77 R N -0.728 119.650 120.500 -0.204 0.000 2.193 77 R HA 0.023 4.363 4.340 -0.001 0.000 0.229 77 R C 1.748 177.992 176.300 -0.094 0.000 1.110 77 R CA 1.040 57.030 56.100 -0.182 0.000 0.988 77 R CB -0.441 29.703 30.300 -0.259 0.000 0.871 77 R HN 0.559 nan 8.270 nan 0.000 0.458 78 F N -0.052 119.869 119.950 -0.048 0.000 2.407 78 F HA 0.100 4.626 4.527 -0.001 0.000 0.299 78 F C 1.904 177.683 175.800 -0.035 0.000 1.097 78 F CA 1.141 59.120 58.000 -0.035 0.000 1.422 78 F CB -0.602 38.379 39.000 -0.032 0.000 1.067 78 F HN 0.219 nan 8.300 nan 0.000 0.539 79 G N 0.068 108.948 108.800 0.132 0.000 2.225 79 G HA2 0.065 4.025 3.960 -0.001 0.000 0.267 79 G HA3 0.065 4.025 3.960 -0.001 0.000 0.267 79 G C 0.540 175.474 174.900 0.057 0.000 1.024 79 G CA 0.393 45.530 45.100 0.062 0.000 0.784 79 G HN 1.043 nan 8.290 nan 0.000 0.507 80 G N -2.019 106.828 108.800 0.078 0.000 2.336 80 G HA2 0.492 4.452 3.960 -0.001 0.000 0.300 80 G HA3 0.492 4.452 3.960 -0.001 0.000 0.300 80 G C -0.423 174.502 174.900 0.041 0.000 1.375 80 G CA -0.386 44.741 45.100 0.046 0.000 0.885 80 G HN 0.570 nan 8.290 nan 0.000 0.599 81 R N -1.070 119.439 120.500 0.014 0.000 2.694 81 R HA 0.504 4.844 4.340 -0.001 0.000 0.268 81 R C 0.454 176.696 176.300 -0.097 0.000 1.061 81 R CA 0.065 56.157 56.100 -0.013 0.000 1.133 81 R CB 1.156 31.445 30.300 -0.018 0.000 1.020 81 R HN 1.004 nan 8.270 nan 0.000 0.475 82 V N -0.969 118.870 119.914 -0.124 0.000 2.823 82 V HA 0.466 4.585 4.120 -0.001 0.000 0.312 82 V C 0.017 176.060 176.094 -0.085 0.000 1.072 82 V CA -1.130 61.041 62.300 -0.215 0.000 0.937 82 V CB 1.929 33.437 31.823 -0.524 0.000 1.013 82 V HN 0.406 nan 8.190 nan 0.000 0.430 83 V N 3.729 123.542 119.914 -0.168 0.000 2.843 83 V HA 0.184 4.304 4.120 -0.001 0.000 0.305 83 V C 0.818 176.694 176.094 -0.363 0.000 1.065 83 V CA -0.185 61.981 62.300 -0.223 0.000 1.116 83 V CB 0.093 31.802 31.823 -0.189 0.000 0.968 83 V HN 0.990 nan 8.190 nan 0.000 0.487 84 H N 3.182 121.790 119.070 -0.770 0.000 3.001 84 H HA -0.026 4.530 4.556 -0.001 0.000 0.334 84 H C 1.357 176.338 175.328 -0.578 0.000 1.034 84 H CA 0.482 56.009 56.048 -0.868 0.000 1.420 84 H CB 0.574 29.806 29.762 -0.883 0.000 1.405 84 H HN 0.881 nan 8.280 nan 0.000 0.593 85 G N 3.105 111.658 108.800 -0.412 0.000 2.440 85 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 85 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 85 G C 1.555 176.231 174.900 -0.373 0.000 1.154 85 G CA 0.440 45.152 45.100 -0.647 0.000 0.767 85 G HN 0.565 nan 8.290 nan 0.000 0.552 86 M N -0.283 119.149 119.600 -0.280 0.000 2.476 86 M HA 0.105 4.584 4.480 -0.001 0.000 0.262 86 M C 2.303 178.395 176.300 -0.346 0.000 1.079 86 M CA 0.415 55.658 55.300 -0.094 0.000 1.104 86 M CB -0.101 32.592 32.600 0.154 0.000 1.409 86 M HN 0.271 nan 8.290 nan 0.000 0.467 87 L N 0.258 120.969 121.223 -0.852 0.000 2.027 87 L HA -0.094 4.245 4.340 -0.001 0.000 0.206 87 L C 2.218 178.890 176.870 -0.329 0.000 1.074 87 L CA 2.020 56.359 54.840 -0.834 0.000 0.745 87 L CB -1.020 40.410 42.059 -1.048 0.000 0.898 87 L HN 0.141 nan 8.230 nan 0.000 0.433 88 T N -0.661 113.745 114.554 -0.247 0.000 2.653 88 T HA -0.226 4.124 4.350 -0.001 0.000 0.268 88 T C 1.625 176.259 174.700 -0.111 0.000 1.035 88 T CA 2.286 64.312 62.100 -0.122 0.000 1.154 88 T CB -0.737 68.094 68.868 -0.062 0.000 0.862 88 T HN 0.683 nan 8.240 nan 0.000 0.441 89 T N -0.344 114.132 114.554 -0.131 0.000 3.088 89 T HA 0.103 4.452 4.350 -0.001 0.000 0.259 89 T C 2.084 176.700 174.700 -0.140 0.000 1.122 89 T CA 0.690 62.622 62.100 -0.279 0.000 1.095 89 T CB -0.276 68.277 68.868 -0.525 0.000 0.930 89 T HN 0.186 nan 8.240 nan 0.000 0.508 90 S N 1.477 117.143 115.700 -0.057 0.000 2.447 90 S HA 0.155 4.625 4.470 -0.001 0.000 0.233 90 S C 1.774 176.403 174.600 0.047 0.000 1.006 90 S CA 0.513 58.725 58.200 0.020 0.000 0.957 90 S CB -0.508 62.728 63.200 0.059 0.000 0.773 90 S HN 0.486 nan 8.310 nan 0.000 0.507 91 L N 0.776 122.037 121.223 0.062 0.000 2.201 91 L HA -0.054 4.285 4.340 -0.001 0.000 0.212 91 L C 2.128 179.091 176.870 0.155 0.000 1.105 91 L CA 0.647 55.605 54.840 0.197 0.000 0.775 91 L CB -0.665 41.545 42.059 0.253 0.000 0.913 91 L HN 0.228 nan 8.230 nan 0.000 0.440 92 V N -1.093 118.868 119.914 0.079 0.000 2.358 92 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 92 V C 2.676 178.834 176.094 0.106 0.000 1.047 92 V CA 1.890 64.266 62.300 0.126 0.000 1.035 92 V CB -0.330 31.561 31.823 0.114 0.000 0.658 92 V HN 0.450 nan 8.190 nan 0.000 0.452 93 S N 0.239 115.978 115.700 0.066 0.000 2.365 93 S HA -0.258 4.212 4.470 -0.001 0.000 0.225 93 S C 2.145 176.728 174.600 -0.028 0.000 1.039 93 S CA 1.908 60.130 58.200 0.037 0.000 1.033 93 S CB -0.395 62.828 63.200 0.039 0.000 0.887 93 S HN 0.630 nan 8.310 nan 0.000 0.447 94 A N 1.096 123.868 122.820 -0.080 0.000 1.933 94 A HA 0.209 4.529 4.320 -0.001 0.000 0.218 94 A C 2.436 179.716 177.584 -0.507 0.000 1.175 94 A CA 1.877 53.768 52.037 -0.243 0.000 0.628 94 A CB -1.278 17.567 19.000 -0.259 0.000 0.814 94 A HN 0.763 nan 8.150 nan 0.000 0.444 95 A N -0.034 122.522 122.820 -0.440 0.000 1.873 95 A HA 0.004 4.323 4.320 -0.001 0.000 0.215 95 A C 2.319 179.853 177.584 -0.083 0.000 1.186 95 A CA 2.166 54.088 52.037 -0.192 0.000 0.616 95 A CB -1.243 17.953 19.000 0.327 0.000 0.823 95 A HN 1.141 nan 8.150 nan 0.000 0.442 96 V N -2.492 117.402 119.914 -0.033 0.000 2.667 96 V HA 0.043 4.163 4.120 -0.001 0.000 0.252 96 V C 2.437 178.423 176.094 -0.179 0.000 1.065 96 V CA 1.612 63.831 62.300 -0.135 0.000 1.083 96 V CB -1.380 30.439 31.823 -0.006 0.000 0.692 96 V HN 0.507 nan 8.190 nan 0.000 0.468 97 A N 0.671 123.416 122.820 -0.126 0.000 2.070 97 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 97 A C 2.327 179.830 177.584 -0.135 0.000 1.159 97 A CA 1.720 53.734 52.037 -0.038 0.000 0.656 97 A CB -0.581 18.491 19.000 0.121 0.000 0.800 97 A HN 0.612 nan 8.150 nan 0.000 0.453 98 R N -0.840 119.391 120.500 -0.448 0.000 2.310 98 R HA 0.265 4.605 4.340 -0.001 0.000 0.202 98 R C -0.289 175.663 176.300 -0.579 0.000 0.933 98 R CA -0.273 55.324 56.100 -0.839 0.000 1.054 98 R CB -0.205 29.203 30.300 -1.488 0.000 0.985 98 R HN 0.427 nan 8.270 nan 0.000 0.489 99 L N 2.092 123.121 121.223 -0.324 0.000 2.439 99 L HA 0.175 4.515 4.340 -0.001 0.000 0.269 99 L C -2.015 174.720 176.870 -0.226 0.000 1.179 99 L CA -2.105 52.597 54.840 -0.230 0.000 0.828 99 L CB 0.088 41.925 42.059 -0.370 0.000 1.106 99 L HN -0.236 nan 8.230 nan 0.000 0.467 100 P HA 0.132 nan 4.420 nan 0.000 0.262 100 P C 0.200 177.406 177.300 -0.156 0.000 1.182 100 P CA 0.613 63.622 63.100 -0.151 0.000 0.761 100 P CB 0.561 32.176 31.700 -0.140 0.000 0.795 101 G N 1.984 110.734 108.800 -0.084 0.000 2.498 101 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.651 101 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.651 101 G C -1.027 173.861 174.900 -0.019 0.000 1.284 101 G CA -0.873 44.201 45.100 -0.043 0.000 0.950 101 G HN 0.493 nan 8.290 nan 0.000 0.511 102 T N 0.592 115.170 114.554 0.041 0.000 2.743 102 T HA 0.549 4.899 4.350 -0.001 0.000 0.293 102 T C 0.306 174.955 174.700 -0.084 0.000 0.945 102 T CA -0.244 61.892 62.100 0.060 0.000 1.030 102 T CB 1.418 70.433 68.868 0.245 0.000 0.912 102 T HN 0.912 nan 8.240 nan 0.000 0.483 103 V N 4.570 124.411 119.914 -0.121 0.000 2.435 103 V HA 0.552 4.671 4.120 -0.001 0.000 0.290 103 V C -0.178 175.777 176.094 -0.232 0.000 1.030 103 V CA -0.688 61.488 62.300 -0.207 0.000 0.881 103 V CB 1.833 33.559 31.823 -0.161 0.000 0.983 103 V HN 0.667 nan 8.190 nan 0.000 0.445 104 V N 5.438 125.154 119.914 -0.330 0.000 2.588 104 V HA 0.410 4.530 4.120 -0.001 0.000 0.304 104 V C -0.388 175.599 176.094 -0.178 0.000 1.042 104 V CA -0.739 61.392 62.300 -0.281 0.000 0.877 104 V CB 1.868 33.403 31.823 -0.481 0.000 0.996 104 V HN 0.693 nan 8.190 nan 0.000 0.425 105 L N 4.881 126.049 121.223 -0.092 0.000 2.410 105 L HA 0.325 4.665 4.340 -0.001 0.000 0.273 105 L C 0.580 177.431 176.870 -0.033 0.000 1.144 105 L CA 0.818 55.635 54.840 -0.038 0.000 0.863 105 L CB 0.463 42.526 42.059 0.006 0.000 1.140 105 L HN 0.638 nan 8.230 nan 0.000 0.463 106 L N 3.020 124.231 121.223 -0.020 0.000 2.467 106 L HA 0.355 4.695 4.340 -0.001 0.000 0.213 106 L C 0.216 177.092 176.870 0.010 0.000 1.053 106 L CA 0.132 54.966 54.840 -0.010 0.000 0.847 106 L CB 0.140 42.190 42.059 -0.016 0.000 1.075 106 L HN 0.623 nan 8.230 nan 0.000 0.479 107 E N -0.019 120.191 120.200 0.016 0.000 2.366 107 E HA 0.439 4.789 4.350 -0.001 0.000 0.278 107 E C -1.483 175.133 176.600 0.028 0.000 0.923 107 E CA -0.609 55.802 56.400 0.018 0.000 0.761 107 E CB 2.297 31.997 29.700 -0.000 0.000 1.231 107 E HN 0.044 nan 8.360 nan 0.000 0.443 108 Q N -0.233 119.587 119.800 0.034 0.000 2.377 108 Q HA 0.779 5.119 4.340 -0.001 0.000 0.279 108 Q C -1.392 174.585 176.000 -0.038 0.000 1.049 108 Q CA -0.940 54.881 55.803 0.031 0.000 0.825 108 Q CB 2.321 31.190 28.738 0.218 0.000 1.401 108 Q HN 0.260 nan 8.270 nan 0.000 0.404 109 S N 1.378 116.910 115.700 -0.280 0.000 2.668 109 S HA 0.731 5.200 4.470 -0.001 0.000 0.277 109 S C -1.674 172.553 174.600 -0.622 0.000 1.170 109 S CA -0.540 57.503 58.200 -0.262 0.000 0.994 109 S CB 0.500 63.569 63.200 -0.218 0.000 1.051 109 S HN 0.496 nan 8.310 nan 0.000 0.484 110 F N 1.451 121.343 119.950 -0.096 0.000 2.601 110 F HA 0.598 5.125 4.527 -0.001 0.000 0.309 110 F C 0.052 175.668 175.800 -0.307 0.000 1.089 110 F CA -0.818 57.032 58.000 -0.249 0.000 0.940 110 F CB 1.835 40.590 39.000 -0.408 0.000 1.273 110 F HN 0.383 nan 8.300 nan 0.000 0.450 111 R N 2.009 122.423 120.500 -0.144 0.000 2.494 111 R HA 0.512 4.852 4.340 -0.001 0.000 0.305 111 R C -1.964 174.184 176.300 -0.254 0.000 0.959 111 R CA -0.605 55.420 56.100 -0.125 0.000 0.864 111 R CB 1.061 31.339 30.300 -0.037 0.000 1.159 111 R HN 0.652 nan 8.270 nan 0.000 0.446 112 Y N 2.257 122.613 120.300 0.094 0.000 2.327 112 Y HA 0.162 4.712 4.550 -0.001 0.000 0.336 112 Y C 1.381 177.314 175.900 0.055 0.000 1.035 112 Y CA -0.091 58.047 58.100 0.063 0.000 1.165 112 Y CB 2.177 40.675 38.460 0.065 0.000 1.181 112 Y HN 0.753 nan 8.280 nan 0.000 0.494 113 T N -2.569 112.064 114.554 0.131 0.000 2.978 113 T HA 0.258 4.608 4.350 -0.001 0.000 0.248 113 T C 0.402 175.156 174.700 0.089 0.000 1.018 113 T CA 0.022 62.170 62.100 0.080 0.000 1.026 113 T CB 0.356 69.233 68.868 0.015 0.000 1.032 113 T HN 0.391 nan 8.240 nan 0.000 0.485 114 S N 1.881 117.634 115.700 0.087 0.000 2.535 114 S HA 0.585 5.054 4.470 -0.001 0.000 0.272 114 S C -3.057 171.554 174.600 0.018 0.000 1.149 114 S CA -1.255 56.983 58.200 0.063 0.000 0.888 114 S CB 1.836 65.056 63.200 0.032 0.000 1.110 114 S HN 0.106 nan 8.310 nan 0.000 0.463 115 P HA 0.244 nan 4.420 nan 0.000 0.272 115 P C -0.960 176.243 177.300 -0.162 0.000 1.223 115 P CA -0.321 62.637 63.100 -0.235 0.000 0.784 115 P CB 0.456 31.815 31.700 -0.569 0.000 0.923 116 V N 4.215 124.025 119.914 -0.173 0.000 2.427 116 V HA 0.308 4.428 4.120 -0.001 0.000 0.286 116 V C 0.844 176.847 176.094 -0.152 0.000 1.034 116 V CA -0.638 61.587 62.300 -0.126 0.000 0.893 116 V CB 1.114 32.875 31.823 -0.102 0.000 0.982 116 V HN 0.488 nan 8.190 nan 0.000 0.452 117 R N 3.344 123.775 120.500 -0.114 0.000 2.532 117 R HA 0.539 4.879 4.340 -0.001 0.000 0.272 117 R C -0.258 175.990 176.300 -0.087 0.000 1.032 117 R CA -0.849 55.188 56.100 -0.106 0.000 1.089 117 R CB 1.260 31.514 30.300 -0.077 0.000 1.098 117 R HN 0.578 nan 8.270 nan 0.000 0.526 118 I N 1.272 121.793 120.570 -0.082 0.000 2.668 118 I HA -0.068 4.102 4.170 -0.001 0.000 0.285 118 I C 1.427 177.514 176.117 -0.050 0.000 1.168 118 I CA 1.447 62.705 61.300 -0.069 0.000 1.424 118 I CB 0.254 38.214 38.000 -0.066 0.000 1.377 118 I HN 0.959 nan 8.210 nan 0.000 0.560 119 G N 3.981 112.754 108.800 -0.045 0.000 2.213 119 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.236 119 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.236 119 G C 0.001 174.880 174.900 -0.035 0.000 0.991 119 G CA -0.450 44.628 45.100 -0.037 0.000 0.629 119 G HN 0.583 nan 8.290 nan 0.000 0.517 120 D N 0.581 120.957 120.400 -0.040 0.000 2.414 120 D HA 0.429 5.068 4.640 -0.001 0.000 0.242 120 D C 0.751 177.032 176.300 -0.032 0.000 1.129 120 D CA 0.019 53.998 54.000 -0.034 0.000 0.885 120 D CB 1.627 42.404 40.800 -0.039 0.000 1.198 120 D HN 0.165 nan 8.370 nan 0.000 0.437 121 V N 2.987 122.885 119.914 -0.026 0.000 2.455 121 V HA 0.142 4.261 4.120 -0.001 0.000 0.273 121 V C 0.398 176.482 176.094 -0.016 0.000 1.045 121 V CA -0.504 61.779 62.300 -0.029 0.000 0.976 121 V CB 1.398 33.201 31.823 -0.033 0.000 0.993 121 V HN 0.211 nan 8.190 nan 0.000 0.475 122 V N 6.490 126.393 119.914 -0.018 0.000 2.427 122 V HA 0.485 4.605 4.120 -0.001 0.000 0.286 122 V C 0.234 176.340 176.094 0.020 0.000 1.034 122 V CA -0.657 61.648 62.300 0.009 0.000 0.893 122 V CB 1.634 33.456 31.823 -0.000 0.000 0.982 122 V HN 0.862 nan 8.190 nan 0.000 0.452 123 R N 3.701 124.248 120.500 0.078 0.000 2.387 123 R HA 0.678 5.018 4.340 -0.001 0.000 0.314 123 R C -1.495 174.916 176.300 0.185 0.000 0.958 123 R CA -0.441 55.718 56.100 0.099 0.000 0.846 123 R CB 1.769 32.110 30.300 0.068 0.000 1.147 123 R HN 0.542 nan 8.270 nan 0.000 0.447 124 V N 4.346 124.376 119.914 0.193 0.000 2.439 124 V HA 0.289 4.409 4.120 -0.001 0.000 0.282 124 V C -0.244 175.934 176.094 0.141 0.000 1.039 124 V CA -0.423 61.998 62.300 0.201 0.000 0.913 124 V CB 1.534 33.531 31.823 0.290 0.000 0.983 124 V HN 0.807 nan 8.190 nan 0.000 0.460 125 E N 2.946 123.200 120.200 0.090 0.000 2.199 125 E HA 0.648 4.997 4.350 -0.001 0.000 0.265 125 E C -0.089 176.363 176.600 -0.246 0.000 0.882 125 E CA -0.447 55.909 56.400 -0.074 0.000 0.759 125 E CB 2.375 32.103 29.700 0.047 0.000 1.148 125 E HN 0.830 nan 8.360 nan 0.000 0.412 126 G N 0.980 109.350 108.800 -0.715 0.000 2.481 126 G HA2 0.589 4.548 3.960 -0.001 0.000 0.315 126 G HA3 0.589 4.548 3.960 -0.001 0.000 0.315 126 G C -1.407 173.111 174.900 -0.636 0.000 1.231 126 G CA -0.581 44.016 45.100 -0.838 0.000 0.968 126 G HN 0.331 nan 8.290 nan 0.000 0.482 127 V N 1.567 121.351 119.914 -0.218 0.000 2.711 127 V HA 0.469 4.588 4.120 -0.001 0.000 0.304 127 V C -0.615 175.549 176.094 0.118 0.000 1.097 127 V CA -0.644 61.640 62.300 -0.026 0.000 0.906 127 V CB 1.944 33.742 31.823 -0.041 0.000 1.015 127 V HN 0.648 nan 8.190 nan 0.000 0.427 128 V N 6.927 126.981 119.914 0.234 0.000 2.446 128 V HA 0.196 4.316 4.120 -0.001 0.000 0.276 128 V C 1.402 177.582 176.094 0.143 0.000 1.030 128 V CA 1.059 63.505 62.300 0.242 0.000 1.033 128 V CB 0.962 32.981 31.823 0.327 0.000 0.993 128 V HN 1.116 nan 8.190 nan 0.000 0.477 129 S N 2.925 118.685 115.700 0.099 0.000 2.502 129 S HA 0.348 4.817 4.470 -0.001 0.000 0.215 129 S C 0.727 175.346 174.600 0.032 0.000 1.009 129 S CA 0.278 58.509 58.200 0.052 0.000 0.908 129 S CB 0.660 63.877 63.200 0.027 0.000 0.801 129 S HN 0.979 nan 8.310 nan 0.000 0.505 130 G N 0.365 109.183 108.800 0.031 0.000 2.746 130 G HA2 0.569 4.528 3.960 -0.001 0.000 0.297 130 G HA3 0.569 4.528 3.960 -0.001 0.000 0.297 130 G C -1.843 173.004 174.900 -0.089 0.000 1.426 130 G CA -0.583 44.505 45.100 -0.021 0.000 0.989 130 G HN 0.295 nan 8.290 nan 0.000 0.520 131 V N 1.061 120.877 119.914 -0.164 0.000 2.524 131 V HA 0.610 4.730 4.120 -0.001 0.000 0.297 131 V C -0.968 174.972 176.094 -0.257 0.000 1.035 131 V CA -0.728 61.349 62.300 -0.371 0.000 0.867 131 V CB 1.700 33.268 31.823 -0.425 0.000 1.004 131 V HN 0.833 nan 8.190 nan 0.000 0.426 132 E N 4.955 124.999 120.200 -0.260 0.000 2.279 132 E HA 0.594 4.943 4.350 -0.001 0.000 0.252 132 E C 0.026 176.542 176.600 -0.139 0.000 0.894 132 E CA -0.444 55.866 56.400 -0.150 0.000 0.785 132 E CB 1.029 30.672 29.700 -0.095 0.000 1.237 132 E HN 0.622 nan 8.360 nan 0.000 0.418 133 K N 2.290 122.627 120.400 -0.105 0.000 1.751 133 K HA -0.295 4.024 4.320 -0.001 0.000 0.134 133 K C 0.326 176.872 176.600 -0.089 0.000 1.167 133 K CA 1.859 58.110 56.287 -0.060 0.000 0.330 133 K CB -1.182 31.309 32.500 -0.015 0.000 0.663 133 K HN 0.702 nan 8.250 nan 0.000 0.817 134 N N 2.318 121.010 118.700 -0.012 0.000 2.279 134 N HA 0.061 4.800 4.740 -0.001 0.000 0.226 134 N C -0.654 174.906 175.510 0.084 0.000 1.126 134 N CA 0.118 53.216 53.050 0.080 0.000 0.846 134 N CB 0.258 38.847 38.487 0.169 0.000 1.050 134 N HN 0.235 nan 8.380 nan 0.000 0.502 135 R N 0.555 121.005 120.500 -0.083 0.000 2.255 135 R HA 0.299 4.639 4.340 -0.001 0.000 0.326 135 R C -1.163 175.037 176.300 -0.166 0.000 0.986 135 R CA -0.523 55.559 56.100 -0.029 0.000 0.847 135 R CB 0.845 31.121 30.300 -0.039 0.000 1.111 135 R HN 0.107 nan 8.270 nan 0.000 0.452 136 Y N 0.762 121.041 120.300 -0.035 0.000 2.335 136 Y HA 0.241 4.791 4.550 -0.001 0.000 0.338 136 Y C 0.386 176.288 175.900 0.003 0.000 0.977 136 Y CA -0.494 57.597 58.100 -0.014 0.000 1.114 136 Y CB 2.261 40.708 38.460 -0.022 0.000 1.182 136 Y HN 0.423 nan 8.280 nan 0.000 0.463 137 T N 5.590 120.205 114.554 0.102 0.000 2.795 137 T HA 0.639 4.988 4.350 -0.001 0.000 0.282 137 T C -0.322 174.446 174.700 0.113 0.000 0.980 137 T CA -0.441 61.703 62.100 0.074 0.000 1.012 137 T CB 0.283 69.162 68.868 0.018 0.000 0.936 137 T HN 0.371 nan 8.240 nan 0.000 0.457 138 I N 2.735 123.371 120.570 0.110 0.000 2.478 138 I HA 0.283 4.453 4.170 -0.001 0.000 0.287 138 I C -0.593 175.563 176.117 0.064 0.000 1.042 138 I CA -1.043 60.344 61.300 0.145 0.000 1.067 138 I CB 1.985 40.142 38.000 0.262 0.000 1.233 138 I HN 0.432 nan 8.210 nan 0.000 0.431 139 D N 6.187 126.606 120.400 0.032 0.000 2.351 139 D HA 0.370 5.010 4.640 -0.001 0.000 0.251 139 D C -0.311 175.982 176.300 -0.013 0.000 1.137 139 D CA 0.187 54.178 54.000 -0.016 0.000 0.879 139 D CB 1.964 42.752 40.800 -0.020 0.000 1.181 139 D HN 0.283 nan 8.370 nan 0.000 0.448 140 V N -0.713 119.201 119.914 -0.001 0.000 2.789 140 V HA 0.628 4.748 4.120 -0.001 0.000 0.311 140 V C -0.509 175.632 176.094 0.079 0.000 1.073 140 V CA -0.960 61.380 62.300 0.066 0.000 0.921 140 V CB 2.370 34.330 31.823 0.229 0.000 1.009 140 V HN 0.277 nan 8.190 nan 0.000 0.426 141 K N 2.355 122.778 120.400 0.038 0.000 2.371 141 K HA 0.769 5.088 4.320 -0.001 0.000 0.251 141 K C -1.536 174.993 176.600 -0.117 0.000 0.934 141 K CA -0.443 55.788 56.287 -0.094 0.000 0.798 141 K CB 2.284 34.645 32.500 -0.232 0.000 1.204 141 K HN 0.870 nan 8.250 nan 0.000 0.427 142 C N 2.142 121.305 119.300 -0.228 0.000 2.382 142 C HA 0.581 5.040 4.460 -0.001 0.000 0.327 142 C C -0.846 173.973 174.990 -0.285 0.000 1.250 142 C CA -0.863 58.080 59.018 -0.125 0.000 1.707 142 C CB -0.364 27.318 27.740 -0.096 0.000 2.272 142 C HN 0.707 nan 8.230 nan 0.000 0.506 143 Y N 0.213 120.509 120.300 -0.006 0.000 2.536 143 Y HA 0.612 5.161 4.550 -0.001 0.000 0.347 143 Y C 0.607 176.497 175.900 -0.017 0.000 1.000 143 Y CA -0.621 57.472 58.100 -0.011 0.000 1.051 143 Y CB 1.858 40.309 38.460 -0.015 0.000 1.259 143 Y HN 0.639 nan 8.280 nan 0.000 0.468 144 T N -0.372 114.273 114.554 0.152 0.000 2.791 144 T HA 0.615 4.965 4.350 -0.001 0.000 0.288 144 T C 0.572 175.322 174.700 0.083 0.000 0.999 144 T CA -0.153 61.996 62.100 0.081 0.000 0.952 144 T CB 0.917 69.802 68.868 0.028 0.000 0.938 144 T HN 1.265 nan 8.240 nan 0.000 0.444 145 G N 3.987 112.816 108.800 0.049 0.000 2.596 145 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.304 145 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.304 145 G C 0.395 175.307 174.900 0.020 0.000 1.189 145 G CA 0.582 45.691 45.100 0.016 0.000 0.986 145 G HN 0.689 nan 8.290 nan 0.000 0.548 146 D N 1.262 121.684 120.400 0.037 0.000 2.349 146 D HA 0.142 4.782 4.640 -0.001 0.000 0.214 146 D C 1.078 177.502 176.300 0.207 0.000 1.063 146 D CA 0.398 54.431 54.000 0.055 0.000 0.847 146 D CB 0.347 41.154 40.800 0.011 0.000 0.933 146 D HN 0.458 nan 8.370 nan 0.000 0.513 147 K N 1.396 121.911 120.400 0.192 0.000 2.276 147 K HA 0.250 4.569 4.320 -0.001 0.000 0.285 147 K C -0.399 176.277 176.600 0.126 0.000 1.062 147 K CA -0.388 55.986 56.287 0.144 0.000 0.918 147 K CB 1.182 33.725 32.500 0.072 0.000 1.055 147 K HN -0.302 nan 8.250 nan 0.000 0.477 148 V N 6.013 125.924 119.914 -0.005 0.000 2.529 148 V HA -0.039 4.080 4.120 -0.001 0.000 0.292 148 V C 1.168 177.182 176.094 -0.132 0.000 1.028 148 V CA 0.054 62.196 62.300 -0.264 0.000 1.074 148 V CB 0.902 32.563 31.823 -0.271 0.000 0.958 148 V HN 0.803 nan 8.190 nan 0.000 0.481 149 V N 1.834 121.661 119.914 -0.145 0.000 3.570 149 V HA 0.760 4.879 4.120 -0.001 0.000 0.257 149 V C 0.586 176.662 176.094 -0.030 0.000 1.272 149 V CA 0.680 62.952 62.300 -0.047 0.000 1.079 149 V CB 0.166 31.978 31.823 -0.019 0.000 0.829 149 V HN 0.946 nan 8.190 nan 0.000 0.454 150 A N 0.977 123.728 122.820 -0.116 0.000 2.589 150 A HA 0.784 5.104 4.320 -0.001 0.000 0.296 150 A C -1.017 176.520 177.584 -0.078 0.000 1.062 150 A CA -0.296 51.659 52.037 -0.137 0.000 0.686 150 A CB 1.484 20.327 19.000 -0.261 0.000 1.282 150 A HN 0.623 nan 8.150 nan 0.000 0.404 151 E N 1.002 121.205 120.200 0.006 0.000 2.356 151 E HA 0.785 5.135 4.350 -0.001 0.000 0.275 151 E C -0.103 176.492 176.600 -0.007 0.000 0.904 151 E CA -0.600 55.816 56.400 0.026 0.000 0.757 151 E CB 2.182 31.841 29.700 -0.067 0.000 1.232 151 E HN 1.763 nan 8.360 nan 0.000 0.442 152 G N 0.211 108.910 108.800 -0.169 0.000 2.356 152 G HA2 0.458 4.418 3.960 -0.001 0.000 0.281 152 G HA3 0.458 4.418 3.960 -0.001 0.000 0.281 152 G C -1.297 173.311 174.900 -0.487 0.000 1.246 152 G CA -0.098 44.681 45.100 -0.535 0.000 0.889 152 G HN 1.135 nan 8.290 nan 0.000 0.486 153 V N -2.021 117.517 119.914 -0.626 0.000 2.932 153 V HA 0.904 5.024 4.120 -0.001 0.000 0.307 153 V C -0.127 175.788 176.094 -0.297 0.000 1.147 153 V CA -0.384 61.724 62.300 -0.319 0.000 0.951 153 V CB 0.980 32.691 31.823 -0.187 0.000 1.031 153 V HN 2.075 nan 8.190 nan 0.000 0.426 154 V N 0.309 120.168 119.914 -0.091 0.000 3.001 154 V HA 0.814 4.933 4.120 -0.001 0.000 0.314 154 V C -0.599 175.514 176.094 0.031 0.000 1.099 154 V CA -0.883 61.415 62.300 -0.004 0.000 0.989 154 V CB 1.963 33.856 31.823 0.118 0.000 1.040 154 V HN 1.223 nan 8.190 nan 0.000 0.434 155 K N 1.880 122.299 120.400 0.031 0.000 2.345 155 K HA 0.805 5.125 4.320 -0.001 0.000 0.255 155 K C -1.107 175.514 176.600 0.034 0.000 0.934 155 K CA -0.610 55.700 56.287 0.038 0.000 0.801 155 K CB 2.145 34.653 32.500 0.014 0.000 1.137 155 K HN 1.173 nan 8.250 nan 0.000 0.424 156 V N 1.481 121.424 119.914 0.049 0.000 2.914 156 V HA 0.584 4.704 4.120 -0.001 0.000 0.314 156 V C -0.896 175.190 176.094 -0.013 0.000 1.084 156 V CA -1.164 61.132 62.300 -0.008 0.000 0.963 156 V CB 1.697 33.498 31.823 -0.036 0.000 1.025 156 V HN 0.743 nan 8.190 nan 0.000 0.432 157 L N 3.272 124.411 121.223 -0.140 0.000 2.307 157 L HA 0.634 4.973 4.340 -0.001 0.000 0.282 157 L C -0.846 175.805 176.870 -0.364 0.000 1.051 157 L CA -0.566 54.134 54.840 -0.233 0.000 0.804 157 L CB 1.535 43.350 42.059 -0.406 0.000 1.197 157 L HN 0.644 nan 8.230 nan 0.000 0.431 158 I N 2.870 123.301 120.570 -0.231 0.000 2.447 158 I HA 0.291 4.460 4.170 -0.001 0.000 0.287 158 I C -0.729 175.347 176.117 -0.068 0.000 1.023 158 I CA -0.593 60.572 61.300 -0.226 0.000 1.083 158 I CB 1.724 39.586 38.000 -0.232 0.000 1.245 158 I HN 0.482 nan 8.210 nan 0.000 0.434 159 W N 0.000 121.303 121.300 0.005 0.000 2.388 159 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 159 W CA 0.000 57.350 57.345 0.008 0.000 1.226 159 W CB 0.000 29.462 29.460 0.004 0.000 1.126 159 W HN 0.000 nan 8.180 nan 0.000 0.535