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 1q6q_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLPMLQVALD NQTMDSAYET TRLIAEEVDI IEVGTILCVG EGVRAVRDLK DATA SEQUENCE ALYPHKIVLA DAKIADAGKI LSRMCFEANA DWVTVICCAD INTAKGALDV DATA SEQUENCE AKEFNGDVQI ELTGYWTWEQ AQQWRDAGIG QVVYHRSRDA QAAGVAWGEA DATA SEQUENCE DITAIKRLSD MGFKVTVTGG LALEDLPLFK GIPIHVFIAG RSIRDAASPV DATA SEQUENCE EAARQFKRSI AELW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.234 58.200 0.056 0.000 1.107 2 S CB 0.000 63.259 63.200 0.099 0.000 0.593 3 L N 3.468 124.698 121.223 0.011 0.000 2.455 3 L HA 0.296 4.636 4.340 -0.001 0.000 0.272 3 L C -2.398 174.352 176.870 -0.199 0.000 1.174 3 L CA -1.466 53.343 54.840 -0.052 0.000 0.869 3 L CB 0.669 42.742 42.059 0.022 0.000 1.130 3 L HN 0.118 nan 8.230 nan 0.000 0.474 4 P HA 0.017 nan 4.420 nan 0.000 0.264 4 P C -0.240 176.923 177.300 -0.228 0.000 1.183 4 P CA 0.476 63.306 63.100 -0.451 0.000 0.763 4 P CB 0.496 31.760 31.700 -0.726 0.000 0.807 5 M N 2.147 121.606 119.600 -0.235 0.000 2.283 5 M HA 0.308 4.787 4.480 -0.001 0.000 0.314 5 M C 0.051 176.271 176.300 -0.133 0.000 1.153 5 M CA -0.639 54.563 55.300 -0.164 0.000 1.084 5 M CB 0.503 32.983 32.600 -0.199 0.000 1.468 5 M HN 0.169 nan 8.290 nan 0.000 0.474 6 L N 1.732 122.894 121.223 -0.102 0.000 2.313 6 L HA 0.390 4.729 4.340 -0.001 0.000 0.283 6 L C -0.812 175.973 176.870 -0.142 0.000 1.013 6 L CA 0.049 54.826 54.840 -0.106 0.000 0.816 6 L CB 1.562 43.570 42.059 -0.086 0.000 1.236 6 L HN 0.660 nan 8.230 nan 0.000 0.419 7 Q N 3.466 123.174 119.800 -0.153 0.000 2.333 7 Q HA 0.556 4.895 4.340 -0.001 0.000 0.267 7 Q C -1.791 174.111 176.000 -0.163 0.000 1.012 7 Q CA -0.679 55.034 55.803 -0.150 0.000 0.824 7 Q CB 2.329 30.998 28.738 -0.114 0.000 1.290 7 Q HN 0.599 nan 8.270 nan 0.000 0.449 8 V N 3.345 123.166 119.914 -0.156 0.000 2.407 8 V HA 0.719 4.839 4.120 -0.001 0.000 0.278 8 V C -0.662 175.365 176.094 -0.112 0.000 1.037 8 V CA -0.253 61.961 62.300 -0.144 0.000 0.900 8 V CB 1.083 32.824 31.823 -0.137 0.000 0.983 8 V HN 0.888 nan 8.190 nan 0.000 0.459 9 A N 7.572 130.335 122.820 -0.095 0.000 2.302 9 A HA 0.596 4.915 4.320 -0.001 0.000 0.295 9 A C -0.172 177.376 177.584 -0.061 0.000 1.235 9 A CA -0.420 51.576 52.037 -0.068 0.000 0.876 9 A CB 0.005 18.973 19.000 -0.053 0.000 1.133 9 A HN 0.904 nan 8.150 nan 0.000 0.533 10 L N 3.460 124.648 121.223 -0.058 0.000 2.422 10 L HA 0.191 4.530 4.340 -0.001 0.000 0.256 10 L C -0.341 176.499 176.870 -0.050 0.000 1.202 10 L CA -0.252 54.556 54.840 -0.054 0.000 1.119 10 L CB 0.088 42.114 42.059 -0.054 0.000 1.383 10 L HN 0.585 nan 8.230 nan 0.000 0.411 11 D N 2.074 122.448 120.400 -0.042 0.000 3.057 11 D HA 0.149 4.789 4.640 -0.001 0.000 0.246 11 D C -0.061 176.215 176.300 -0.040 0.000 1.238 11 D CA 0.197 54.175 54.000 -0.036 0.000 0.949 11 D CB 0.268 41.053 40.800 -0.025 0.000 1.086 11 D HN 0.466 nan 8.370 nan 0.000 0.487 12 N N 0.462 119.130 118.700 -0.053 0.000 2.430 12 N HA 0.140 4.879 4.740 -0.001 0.000 0.298 12 N C 1.061 176.533 175.510 -0.063 0.000 1.130 12 N CA -0.457 52.558 53.050 -0.059 0.000 0.894 12 N CB 2.085 40.526 38.487 -0.078 0.000 1.209 12 N HN 0.103 nan 8.380 nan 0.000 0.503 13 Q N -0.265 119.501 119.800 -0.057 0.000 2.245 13 Q HA -0.004 4.335 4.340 -0.001 0.000 0.201 13 Q C 0.312 176.272 176.000 -0.068 0.000 0.955 13 Q CA 0.876 56.646 55.803 -0.055 0.000 0.870 13 Q CB 0.285 28.998 28.738 -0.041 0.000 0.945 13 Q HN 0.696 nan 8.270 nan 0.000 0.461 14 T N -3.909 110.593 114.554 -0.087 0.000 2.883 14 T HA 0.332 4.682 4.350 -0.001 0.000 0.296 14 T C 0.719 175.308 174.700 -0.184 0.000 1.117 14 T CA -0.841 61.194 62.100 -0.107 0.000 1.006 14 T CB 1.268 70.086 68.868 -0.083 0.000 1.191 14 T HN -0.249 nan 8.240 nan 0.000 0.508 15 M N 1.802 121.258 119.600 -0.239 0.000 2.159 15 M HA -0.035 4.445 4.480 -0.001 0.000 0.263 15 M C 2.022 177.914 176.300 -0.679 0.000 1.063 15 M CA 1.593 56.588 55.300 -0.508 0.000 1.110 15 M CB -1.365 30.958 32.600 -0.462 0.000 1.374 15 M HN 0.909 nan 8.290 nan 0.000 0.411 16 D N -1.379 118.842 120.400 -0.298 0.000 2.178 16 D HA -0.120 4.519 4.640 -0.001 0.000 0.202 16 D C 1.969 178.212 176.300 -0.095 0.000 0.974 16 D CA 1.543 55.470 54.000 -0.121 0.000 0.841 16 D CB -0.477 40.322 40.800 -0.002 0.000 0.953 16 D HN 0.306 nan 8.370 nan 0.000 0.478 17 S N 0.649 116.280 115.700 -0.115 0.000 2.368 17 S HA -0.074 4.396 4.470 -0.001 0.000 0.225 17 S C 2.264 176.815 174.600 -0.082 0.000 1.030 17 S CA 1.552 59.708 58.200 -0.072 0.000 0.999 17 S CB -0.446 62.715 63.200 -0.065 0.000 0.844 17 S HN 0.415 nan 8.310 nan 0.000 0.459 18 A N 0.411 123.131 122.820 -0.168 0.000 1.908 18 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 18 A C 1.965 179.542 177.584 -0.012 0.000 1.181 18 A CA 1.807 53.761 52.037 -0.138 0.000 0.627 18 A CB -1.121 17.739 19.000 -0.232 0.000 0.818 18 A HN 0.700 nan 8.150 nan 0.000 0.445 19 Y N 0.278 120.595 120.300 0.028 0.000 2.373 19 Y HA -0.062 4.488 4.550 -0.001 0.000 0.293 19 Y C 2.244 178.165 175.900 0.035 0.000 1.129 19 Y CA 0.664 58.793 58.100 0.048 0.000 1.226 19 Y CB -0.859 37.628 38.460 0.045 0.000 1.000 19 Y HN 0.492 nan 8.280 nan 0.000 0.549 20 E N -0.690 119.594 120.200 0.140 0.000 2.160 20 E HA -0.167 4.183 4.350 -0.001 0.000 0.195 20 E C 1.853 178.491 176.600 0.063 0.000 0.991 20 E CA 1.800 58.249 56.400 0.082 0.000 0.810 20 E CB -0.153 29.574 29.700 0.045 0.000 0.742 20 E HN 0.385 nan 8.360 nan 0.000 0.466 21 T N 0.011 114.596 114.554 0.052 0.000 2.814 21 T HA -0.110 4.239 4.350 -0.001 0.000 0.254 21 T C 2.240 176.957 174.700 0.028 0.000 1.037 21 T CA 1.654 63.769 62.100 0.026 0.000 1.143 21 T CB -0.360 68.507 68.868 -0.001 0.000 0.866 21 T HN 0.380 nan 8.240 nan 0.000 0.431 22 T N 2.296 116.891 114.554 0.068 0.000 2.833 22 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 22 T C 2.002 176.729 174.700 0.046 0.000 1.054 22 T CA 1.124 63.232 62.100 0.014 0.000 1.135 22 T CB -0.480 68.451 68.868 0.105 0.000 0.869 22 T HN 0.555 nan 8.240 nan 0.000 0.466 23 R N 1.238 121.813 120.500 0.124 0.000 2.200 23 R HA 0.048 4.388 4.340 -0.001 0.000 0.234 23 R C 2.153 178.486 176.300 0.056 0.000 1.127 23 R CA 1.297 57.461 56.100 0.107 0.000 0.989 23 R CB -0.770 29.586 30.300 0.093 0.000 0.869 23 R HN 0.412 nan 8.270 nan 0.000 0.459 24 L N 0.445 121.687 121.223 0.032 0.000 2.221 24 L HA 0.111 4.450 4.340 -0.001 0.000 0.202 24 L C 1.700 178.564 176.870 -0.009 0.000 1.074 24 L CA 0.405 55.253 54.840 0.014 0.000 0.795 24 L CB -0.032 42.035 42.059 0.014 0.000 0.960 24 L HN 0.264 nan 8.230 nan 0.000 0.458 25 I N -3.861 116.685 120.570 -0.040 0.000 4.154 25 I HA 0.378 4.548 4.170 -0.001 0.000 0.334 25 I C 1.988 178.027 176.117 -0.130 0.000 1.371 25 I CA -0.104 61.157 61.300 -0.065 0.000 1.110 25 I CB -0.589 37.376 38.000 -0.059 0.000 1.085 25 I HN -0.091 nan 8.210 nan 0.000 0.398 26 A N 1.046 123.743 122.820 -0.205 0.000 1.948 26 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 26 A C 1.905 179.355 177.584 -0.224 0.000 1.177 26 A CA 1.811 53.608 52.037 -0.401 0.000 0.636 26 A CB -0.445 18.049 19.000 -0.844 0.000 0.815 26 A HN 0.463 nan 8.150 nan 0.000 0.449 27 E N -0.331 119.815 120.200 -0.090 0.000 2.444 27 E HA 0.058 4.407 4.350 -0.001 0.000 0.191 27 E C 0.524 177.110 176.600 -0.022 0.000 1.041 27 E CA 0.097 56.487 56.400 -0.015 0.000 0.883 27 E CB 0.252 29.975 29.700 0.038 0.000 1.024 27 E HN 0.637 nan 8.360 nan 0.000 0.470 28 E N 0.197 120.369 120.200 -0.047 0.000 2.498 28 E HA 0.081 4.430 4.350 -0.001 0.000 0.203 28 E C 0.891 177.463 176.600 -0.046 0.000 1.013 28 E CA -0.000 56.382 56.400 -0.030 0.000 0.927 28 E CB 1.222 30.909 29.700 -0.021 0.000 1.012 28 E HN 0.081 nan 8.360 nan 0.000 0.482 29 V N -2.370 117.494 119.914 -0.083 0.000 3.141 29 V HA 0.439 4.558 4.120 -0.001 0.000 0.312 29 V C 0.309 176.332 176.094 -0.118 0.000 1.157 29 V CA -0.794 61.444 62.300 -0.104 0.000 1.041 29 V CB 2.339 34.079 31.823 -0.139 0.000 1.071 29 V HN -0.277 nan 8.190 nan 0.000 0.441 30 D N 0.658 120.981 120.400 -0.128 0.000 2.262 30 D HA 0.300 4.939 4.640 -0.001 0.000 0.212 30 D C 0.349 176.528 176.300 -0.201 0.000 0.964 30 D CA 1.393 55.309 54.000 -0.140 0.000 0.875 30 D CB 0.800 41.525 40.800 -0.125 0.000 0.996 30 D HN 0.544 nan 8.370 nan 0.000 0.497 31 I N 1.231 121.670 120.570 -0.218 0.000 2.498 31 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 31 I C -0.559 175.421 176.117 -0.228 0.000 1.032 31 I CA -0.620 60.519 61.300 -0.269 0.000 1.073 31 I CB 2.969 40.799 38.000 -0.283 0.000 1.251 31 I HN -0.313 nan 8.210 nan 0.000 0.426 32 I N 5.356 125.785 120.570 -0.234 0.000 2.312 32 I HA 0.245 4.415 4.170 -0.001 0.000 0.290 32 I C 0.140 176.169 176.117 -0.146 0.000 1.008 32 I CA -0.346 60.843 61.300 -0.185 0.000 1.226 32 I CB 1.185 39.072 38.000 -0.188 0.000 1.371 32 I HN 0.627 nan 8.210 nan 0.000 0.468 33 E N 6.825 126.957 120.200 -0.112 0.000 2.167 33 E HA 0.270 4.620 4.350 -0.001 0.000 0.284 33 E C -1.027 175.534 176.600 -0.065 0.000 1.016 33 E CA -0.685 55.667 56.400 -0.080 0.000 0.817 33 E CB 1.462 31.128 29.700 -0.057 0.000 1.080 33 E HN 0.372 nan 8.360 nan 0.000 0.397 34 V N 5.226 125.104 119.914 -0.061 0.000 2.381 34 V HA 0.178 4.297 4.120 -0.001 0.000 0.257 34 V C 1.041 177.103 176.094 -0.054 0.000 1.057 34 V CA 0.106 62.372 62.300 -0.056 0.000 1.013 34 V CB 0.189 31.975 31.823 -0.061 0.000 1.069 34 V HN 0.749 nan 8.190 nan 0.000 0.484 35 G N 3.718 112.489 108.800 -0.048 0.000 2.594 35 G HA2 0.219 4.178 3.960 -0.001 0.000 0.243 35 G HA3 0.219 4.178 3.960 -0.001 0.000 0.243 35 G C 1.088 175.963 174.900 -0.042 0.000 1.229 35 G CA 0.192 45.270 45.100 -0.038 0.000 0.843 35 G HN 0.665 nan 8.290 nan 0.000 0.578 36 T N 1.726 116.260 114.554 -0.034 0.000 2.685 36 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 36 T C 2.373 177.048 174.700 -0.041 0.000 1.034 36 T CA 1.562 63.637 62.100 -0.042 0.000 1.149 36 T CB -0.197 68.648 68.868 -0.039 0.000 0.860 36 T HN 0.392 nan 8.240 nan 0.000 0.449 37 I N 0.132 120.681 120.570 -0.035 0.000 2.394 37 I HA -0.081 4.088 4.170 -0.001 0.000 0.251 37 I C 2.191 178.281 176.117 -0.045 0.000 1.136 37 I CA 0.642 61.921 61.300 -0.036 0.000 1.425 37 I CB -0.216 37.766 38.000 -0.030 0.000 1.079 37 I HN 0.149 nan 8.210 nan 0.000 0.425 38 L N -0.025 121.167 121.223 -0.052 0.000 2.109 38 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 38 L C 2.450 179.283 176.870 -0.060 0.000 1.086 38 L CA 1.696 56.499 54.840 -0.063 0.000 0.760 38 L CB -0.533 41.483 42.059 -0.072 0.000 0.910 38 L HN 0.260 nan 8.230 nan 0.000 0.437 39 C N -1.629 117.637 119.300 -0.058 0.000 2.429 39 C HA -0.130 4.329 4.460 -0.001 0.000 0.277 39 C C 2.708 177.667 174.990 -0.052 0.000 1.262 39 C CA 1.011 59.994 59.018 -0.059 0.000 1.733 39 C CB -0.849 26.852 27.740 -0.064 0.000 2.010 39 C HN 0.447 nan 8.230 nan 0.000 0.483 40 V N 0.980 120.866 119.914 -0.048 0.000 2.548 40 V HA -0.008 4.111 4.120 -0.001 0.000 0.249 40 V C 2.548 178.618 176.094 -0.039 0.000 1.055 40 V CA 2.166 64.441 62.300 -0.041 0.000 1.065 40 V CB -1.244 30.556 31.823 -0.038 0.000 0.681 40 V HN 0.666 nan 8.190 nan 0.000 0.462 41 G N -0.668 108.106 108.800 -0.043 0.000 2.394 41 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.214 41 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.214 41 G C 1.410 176.283 174.900 -0.044 0.000 1.176 41 G CA 0.550 45.624 45.100 -0.043 0.000 0.786 41 G HN 0.497 nan 8.290 nan 0.000 0.533 42 E N -0.186 119.985 120.200 -0.050 0.000 2.514 42 E HA 0.263 4.613 4.350 -0.001 0.000 0.215 42 E C 1.403 177.979 176.600 -0.041 0.000 0.946 42 E CA 0.511 56.883 56.400 -0.047 0.000 1.038 42 E CB 1.183 30.846 29.700 -0.061 0.000 1.069 42 E HN 0.414 nan 8.360 nan 0.000 0.503 43 G N 1.078 109.852 108.800 -0.043 0.000 2.750 43 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.228 43 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.228 43 G C 0.651 175.522 174.900 -0.047 0.000 1.367 43 G CA -0.128 44.946 45.100 -0.043 0.000 0.871 43 G HN 0.135 nan 8.290 nan 0.000 0.560 44 V N 1.700 121.585 119.914 -0.049 0.000 3.305 44 V HA -0.035 4.084 4.120 -0.001 0.000 0.269 44 V C 2.880 178.947 176.094 -0.045 0.000 1.157 44 V CA 2.605 64.870 62.300 -0.058 0.000 1.157 44 V CB -0.735 31.048 31.823 -0.067 0.000 0.772 44 V HN 0.830 nan 8.190 nan 0.000 0.498 45 R N 0.773 121.255 120.500 -0.031 0.000 2.159 45 R HA -0.104 4.236 4.340 -0.001 0.000 0.237 45 R C 2.085 178.379 176.300 -0.010 0.000 1.131 45 R CA 1.747 57.837 56.100 -0.016 0.000 0.982 45 R CB -0.866 29.428 30.300 -0.010 0.000 0.868 45 R HN 0.404 nan 8.270 nan 0.000 0.453 46 A N 1.403 124.208 122.820 -0.025 0.000 1.908 46 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 46 A C 2.392 179.973 177.584 -0.006 0.000 1.181 46 A CA 1.681 53.705 52.037 -0.021 0.000 0.627 46 A CB -0.558 18.412 19.000 -0.049 0.000 0.818 46 A HN 0.191 nan 8.150 nan 0.000 0.445 47 V N 0.018 119.913 119.914 -0.032 0.000 2.261 47 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 47 V C 2.655 178.737 176.094 -0.020 0.000 1.047 47 V CA 2.352 64.627 62.300 -0.041 0.000 1.015 47 V CB -0.834 30.938 31.823 -0.085 0.000 0.642 47 V HN 0.687 nan 8.190 nan 0.000 0.446 48 R N -0.054 120.434 120.500 -0.019 0.000 2.081 48 R HA -0.198 4.141 4.340 -0.001 0.000 0.235 48 R C 1.993 178.295 176.300 0.003 0.000 1.131 48 R CA 2.140 58.235 56.100 -0.009 0.000 0.960 48 R CB -0.308 29.988 30.300 -0.008 0.000 0.856 48 R HN 0.515 nan 8.270 nan 0.000 0.436 49 D N 0.268 120.682 120.400 0.024 0.000 2.123 49 D HA -0.096 4.543 4.640 -0.001 0.000 0.200 49 D C 1.950 178.274 176.300 0.039 0.000 0.976 49 D CA 0.931 54.957 54.000 0.043 0.000 0.831 49 D CB -0.065 40.808 40.800 0.122 0.000 0.974 49 D HN 0.243 nan 8.370 nan 0.000 0.469 50 L N 0.262 121.540 121.223 0.091 0.000 2.093 50 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 50 L C 2.262 179.173 176.870 0.068 0.000 1.085 50 L CA 0.867 55.790 54.840 0.139 0.000 0.755 50 L CB -0.152 42.017 42.059 0.183 0.000 0.904 50 L HN -0.066 nan 8.230 nan 0.000 0.435 51 K N 0.541 120.955 120.400 0.022 0.000 2.097 51 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 51 K C 2.007 178.587 176.600 -0.033 0.000 1.049 51 K CA 1.423 57.710 56.287 -0.000 0.000 0.933 51 K CB -0.266 32.230 32.500 -0.007 0.000 0.717 51 K HN 0.228 nan 8.250 nan 0.000 0.442 52 A N 0.408 123.195 122.820 -0.055 0.000 1.933 52 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 52 A C 2.150 179.631 177.584 -0.172 0.000 1.175 52 A CA 1.461 53.448 52.037 -0.083 0.000 0.628 52 A CB -0.607 18.350 19.000 -0.072 0.000 0.814 52 A HN 0.309 nan 8.150 nan 0.000 0.444 53 L N -2.429 118.605 121.223 -0.314 0.000 2.093 53 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 53 L C 0.452 176.885 176.870 -0.729 0.000 1.085 53 L CA 0.870 55.305 54.840 -0.674 0.000 0.755 53 L CB -0.184 41.196 42.059 -1.130 0.000 0.904 53 L HN 0.526 nan 8.230 nan 0.000 0.435 54 Y N -1.561 118.715 120.300 -0.040 0.000 2.480 54 Y HA 0.265 4.815 4.550 -0.001 0.000 0.356 54 Y C -1.718 174.078 175.900 -0.173 0.000 0.922 54 Y CA -2.465 55.563 58.100 -0.119 0.000 1.146 54 Y CB -0.309 38.026 38.460 -0.209 0.000 1.185 54 Y HN -0.021 nan 8.280 nan 0.000 0.624 55 P HA -0.174 nan 4.420 nan 0.000 0.226 55 P C 1.016 178.354 177.300 0.064 0.000 1.153 55 P CA 1.615 64.748 63.100 0.054 0.000 0.777 55 P CB 0.141 31.883 31.700 0.069 0.000 0.794 56 H N -1.822 117.266 119.070 0.030 0.000 2.551 56 H HA 0.224 4.780 4.556 -0.001 0.000 0.266 56 H C 0.375 175.699 175.328 -0.007 0.000 0.977 56 H CA 0.206 56.263 56.048 0.014 0.000 1.163 56 H CB -0.207 29.566 29.762 0.018 0.000 1.381 56 H HN -0.038 nan 8.280 nan 0.000 0.581 57 K N 1.376 121.535 120.400 -0.402 0.000 2.095 57 K HA 0.371 4.690 4.320 -0.001 0.000 0.252 57 K C 0.172 176.624 176.600 -0.247 0.000 0.977 57 K CA -1.040 55.045 56.287 -0.336 0.000 0.900 57 K CB 1.882 34.146 32.500 -0.394 0.000 1.060 57 K HN 0.064 nan 8.250 nan 0.000 0.449 58 I N 1.664 122.051 120.570 -0.305 0.000 2.471 58 I HA 0.016 4.185 4.170 -0.001 0.000 0.286 58 I C -0.143 175.734 176.117 -0.400 0.000 1.079 58 I CA -0.365 60.668 61.300 -0.445 0.000 1.398 58 I CB 0.660 38.224 38.000 -0.727 0.000 1.403 58 I HN -0.032 nan 8.210 nan 0.000 0.530 59 V N 7.783 127.502 119.914 -0.325 0.000 2.384 59 V HA 0.301 4.420 4.120 -0.001 0.000 0.287 59 V C -0.142 175.818 176.094 -0.225 0.000 1.020 59 V CA -0.664 61.502 62.300 -0.223 0.000 0.850 59 V CB 1.757 33.506 31.823 -0.123 0.000 0.987 59 V HN 0.447 nan 8.190 nan 0.000 0.436 60 L N 5.580 126.695 121.223 -0.180 0.000 2.287 60 L HA 0.761 5.100 4.340 -0.001 0.000 0.287 60 L C 0.189 177.022 176.870 -0.062 0.000 1.022 60 L CA -0.268 54.532 54.840 -0.065 0.000 0.814 60 L CB 1.300 43.366 42.059 0.012 0.000 1.217 60 L HN 0.728 nan 8.230 nan 0.000 0.420 61 A N 3.806 126.577 122.820 -0.082 0.000 2.316 61 A HA 0.220 4.539 4.320 -0.001 0.000 0.311 61 A C 0.010 177.542 177.584 -0.085 0.000 1.339 61 A CA -0.523 51.450 52.037 -0.108 0.000 0.960 61 A CB -0.072 18.821 19.000 -0.178 0.000 1.152 61 A HN 0.717 nan 8.150 nan 0.000 0.547 62 D N 3.390 123.751 120.400 -0.064 0.000 2.801 62 D HA 0.364 5.003 4.640 -0.001 0.000 0.232 62 D C 1.206 177.459 176.300 -0.078 0.000 1.128 62 D CA 0.595 54.561 54.000 -0.057 0.000 1.003 62 D CB 0.133 40.918 40.800 -0.025 0.000 1.110 62 D HN 0.490 nan 8.370 nan 0.000 0.477 63 A N 2.045 124.807 122.820 -0.097 0.000 2.119 63 A HA -0.030 4.290 4.320 -0.001 0.000 0.216 63 A C 1.128 178.652 177.584 -0.100 0.000 1.152 63 A CA 0.193 52.171 52.037 -0.099 0.000 0.708 63 A CB -0.226 18.706 19.000 -0.114 0.000 0.805 63 A HN 0.504 nan 8.150 nan 0.000 0.460 64 K N -0.642 119.688 120.400 -0.117 0.000 3.148 64 K HA -0.169 4.151 4.320 -0.001 0.000 0.267 64 K C -0.776 175.758 176.600 -0.111 0.000 0.996 64 K CA 0.561 56.767 56.287 -0.135 0.000 0.737 64 K CB -1.855 30.558 32.500 -0.145 0.000 1.308 64 K HN 0.615 nan 8.250 nan 0.000 0.470 65 I N 0.568 121.077 120.570 -0.102 0.000 2.741 65 I HA -0.148 4.022 4.170 -0.001 0.000 0.288 65 I C 1.544 177.620 176.117 -0.069 0.000 1.192 65 I CA 0.731 61.985 61.300 -0.076 0.000 1.426 65 I CB 0.780 38.740 38.000 -0.067 0.000 1.367 65 I HN 0.442 nan 8.210 nan 0.000 0.563 66 A N 4.239 127.029 122.820 -0.049 0.000 2.324 66 A HA 0.239 4.558 4.320 -0.001 0.000 0.220 66 A C 0.191 177.767 177.584 -0.014 0.000 1.209 66 A CA 0.314 52.331 52.037 -0.035 0.000 0.918 66 A CB 0.190 19.170 19.000 -0.033 0.000 0.959 66 A HN 0.734 nan 8.150 nan 0.000 0.507 67 D N -3.775 116.618 120.400 -0.012 0.000 2.755 67 D HA 0.428 5.067 4.640 -0.001 0.000 0.277 67 D C -0.243 176.056 176.300 -0.001 0.000 1.261 67 D CA 0.519 54.519 54.000 -0.000 0.000 0.759 67 D CB 0.772 41.572 40.800 0.001 0.000 1.279 67 D HN 1.031 nan 8.370 nan 0.000 0.420 68 A N 0.444 123.269 122.820 0.007 0.000 2.687 68 A HA -0.057 4.263 4.320 -0.001 0.000 0.299 68 A C 1.541 179.132 177.584 0.012 0.000 1.497 68 A CA 2.088 54.131 52.037 0.010 0.000 0.751 68 A CB -2.133 16.870 19.000 0.005 0.000 1.048 68 A HN 0.991 nan 8.150 nan 0.000 0.464 69 G N -0.237 108.574 108.800 0.018 0.000 2.442 69 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.219 69 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.219 69 G C 1.351 176.276 174.900 0.042 0.000 1.141 69 G CA 1.492 46.606 45.100 0.024 0.000 0.763 69 G HN 0.904 nan 8.290 nan 0.000 0.554 70 K N 0.034 120.462 120.400 0.047 0.000 2.025 70 K HA 0.041 4.360 4.320 -0.001 0.000 0.207 70 K C 2.494 179.131 176.600 0.061 0.000 1.049 70 K CA 0.904 57.229 56.287 0.063 0.000 0.933 70 K CB -0.244 32.290 32.500 0.057 0.000 0.714 70 K HN 0.360 nan 8.250 nan 0.000 0.438 71 I N 1.226 121.820 120.570 0.039 0.000 2.142 71 I HA -0.296 3.874 4.170 -0.001 0.000 0.240 71 I C 2.313 178.437 176.117 0.012 0.000 1.078 71 I CA 1.128 62.444 61.300 0.028 0.000 1.343 71 I CB -0.183 37.828 38.000 0.018 0.000 1.046 71 I HN 0.174 nan 8.210 nan 0.000 0.405 72 L N 0.295 121.518 121.223 -0.001 0.000 2.056 72 L HA -0.195 4.145 4.340 -0.001 0.000 0.207 72 L C 2.844 179.684 176.870 -0.048 0.000 1.078 72 L CA 1.676 56.498 54.840 -0.030 0.000 0.749 72 L CB -0.571 41.466 42.059 -0.037 0.000 0.901 72 L HN 0.388 nan 8.230 nan 0.000 0.433 73 S N -0.195 115.504 115.700 -0.002 0.000 2.355 73 S HA -0.276 4.194 4.470 -0.001 0.000 0.222 73 S C 2.065 176.702 174.600 0.062 0.000 1.031 73 S CA 1.092 59.309 58.200 0.028 0.000 0.993 73 S CB -0.516 62.810 63.200 0.211 0.000 0.859 73 S HN 0.349 nan 8.310 nan 0.000 0.453 74 R N 0.853 121.409 120.500 0.092 0.000 2.105 74 R HA -0.037 4.303 4.340 -0.001 0.000 0.239 74 R C 2.423 178.689 176.300 -0.057 0.000 1.135 74 R CA 1.757 57.889 56.100 0.054 0.000 0.967 74 R CB -0.420 29.943 30.300 0.104 0.000 0.861 74 R HN 0.500 nan 8.270 nan 0.000 0.442 75 M N -0.654 118.911 119.600 -0.058 0.000 2.086 75 M HA -0.210 4.269 4.480 -0.001 0.000 0.261 75 M C 2.520 178.731 176.300 -0.148 0.000 1.067 75 M CA 1.490 56.742 55.300 -0.080 0.000 1.116 75 M CB -0.180 32.382 32.600 -0.063 0.000 1.348 75 M HN 0.302 nan 8.290 nan 0.000 0.407 76 C N -0.289 118.875 119.300 -0.227 0.000 2.429 76 C HA -0.130 4.329 4.460 -0.001 0.000 0.277 76 C C 2.509 177.233 174.990 -0.444 0.000 1.262 76 C CA 0.562 59.367 59.018 -0.356 0.000 1.733 76 C CB -1.145 26.299 27.740 -0.494 0.000 2.010 76 C HN 0.432 nan 8.230 nan 0.000 0.483 77 F N 1.198 120.931 119.950 -0.362 0.000 2.206 77 F HA -0.051 4.475 4.527 -0.001 0.000 0.298 77 F C 2.375 177.755 175.800 -0.701 0.000 1.090 77 F CA 1.264 58.879 58.000 -0.642 0.000 1.323 77 F CB -0.864 37.483 39.000 -1.089 0.000 1.028 77 F HN 0.323 nan 8.300 nan 0.000 0.492 78 E N -0.121 119.853 120.200 -0.378 0.000 2.204 78 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 78 E C 1.991 178.573 176.600 -0.030 0.000 0.990 78 E CA 0.879 57.220 56.400 -0.098 0.000 0.821 78 E CB -0.241 29.457 29.700 -0.003 0.000 0.750 78 E HN 0.322 nan 8.360 nan 0.000 0.477 79 A N 0.671 123.442 122.820 -0.082 0.000 2.259 79 A HA 0.008 4.327 4.320 -0.001 0.000 0.208 79 A C 0.154 177.714 177.584 -0.041 0.000 1.201 79 A CA 0.365 52.368 52.037 -0.056 0.000 0.824 79 A CB -0.510 18.442 19.000 -0.079 0.000 0.838 79 A HN 0.417 nan 8.150 nan 0.000 0.485 80 N N -2.475 116.215 118.700 -0.018 0.000 2.882 80 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 80 N C 0.210 175.729 175.510 0.015 0.000 1.079 80 N CA 0.105 53.178 53.050 0.037 0.000 0.800 80 N CB -1.742 36.771 38.487 0.042 0.000 1.124 80 N HN 0.721 nan 8.380 nan 0.000 0.557 81 A N 0.323 123.106 122.820 -0.063 0.000 2.531 81 A HA 0.052 4.372 4.320 -0.001 0.000 0.236 81 A C 1.070 178.713 177.584 0.098 0.000 1.062 81 A CA 0.529 52.505 52.037 -0.103 0.000 0.760 81 A CB 0.329 19.107 19.000 -0.369 0.000 0.995 81 A HN 0.263 nan 8.150 nan 0.000 0.501 82 D N 0.440 120.876 120.400 0.061 0.000 2.197 82 D HA 0.019 4.658 4.640 -0.001 0.000 0.212 82 D C -0.234 176.382 176.300 0.526 0.000 0.963 82 D CA 1.113 55.226 54.000 0.188 0.000 0.864 82 D CB 0.121 40.833 40.800 -0.147 0.000 1.009 82 D HN 0.644 nan 8.370 nan 0.000 0.479 83 W N 0.589 121.940 121.300 0.085 0.000 2.864 83 W HA 0.563 5.222 4.660 -0.002 0.000 0.343 83 W C -0.414 176.040 176.519 -0.109 0.000 1.109 83 W CA -0.895 56.491 57.345 0.069 0.000 1.192 83 W CB 0.853 30.330 29.460 0.029 0.000 1.426 83 W HN -0.454 nan 8.180 nan 0.000 0.529 84 V N 1.062 121.052 119.914 0.127 0.000 3.049 84 V HA 0.582 4.701 4.120 -0.001 0.000 0.309 84 V C -0.166 175.906 176.094 -0.037 0.000 1.148 84 V CA -1.069 61.188 62.300 -0.072 0.000 0.990 84 V CB 2.220 33.879 31.823 -0.273 0.000 1.039 84 V HN 0.518 nan 8.190 nan 0.000 0.430 85 T N 0.495 115.001 114.554 -0.080 0.000 2.867 85 T HA 0.805 5.155 4.350 -0.001 0.000 0.282 85 T C -0.780 173.835 174.700 -0.141 0.000 1.000 85 T CA -0.634 61.395 62.100 -0.118 0.000 1.042 85 T CB 1.576 70.371 68.868 -0.123 0.000 0.973 85 T HN 0.401 nan 8.240 nan 0.000 0.465 86 V N 4.454 124.257 119.914 -0.185 0.000 2.540 86 V HA 0.440 4.559 4.120 -0.001 0.000 0.302 86 V C 0.400 176.343 176.094 -0.251 0.000 1.035 86 V CA -1.218 60.972 62.300 -0.183 0.000 0.873 86 V CB 1.433 33.154 31.823 -0.171 0.000 0.992 86 V HN 1.050 nan 8.190 nan 0.000 0.428 87 I N 2.406 122.854 120.570 -0.202 0.000 2.638 87 I HA 0.237 4.407 4.170 -0.001 0.000 0.286 87 I C 1.695 177.693 176.117 -0.198 0.000 1.088 87 I CA -0.323 60.846 61.300 -0.220 0.000 1.397 87 I CB 0.695 38.596 38.000 -0.165 0.000 1.414 87 I HN 0.820 nan 8.210 nan 0.000 0.566 88 C N 1.689 120.856 119.300 -0.222 0.000 2.432 88 C HA -0.079 4.381 4.460 -0.001 0.000 0.282 88 C C 2.488 177.559 174.990 0.136 0.000 1.388 88 C CA 0.307 59.265 59.018 -0.100 0.000 1.777 88 C CB -2.258 25.424 27.740 -0.098 0.000 1.882 88 C HN 1.001 nan 8.230 nan 0.000 0.520 89 C N 1.427 120.769 119.300 0.070 0.000 2.576 89 C HA 0.612 5.071 4.460 -0.001 0.000 0.267 89 C C 1.535 176.573 174.990 0.079 0.000 1.364 89 C CA -0.706 58.373 59.018 0.100 0.000 1.723 89 C CB -2.457 25.329 27.740 0.077 0.000 1.778 89 C HN 0.748 nan 8.230 nan 0.000 0.572 90 A N 1.113 123.969 122.820 0.060 0.000 2.407 90 A HA 0.381 4.700 4.320 -0.001 0.000 0.248 90 A C -0.015 177.626 177.584 0.096 0.000 1.082 90 A CA -0.034 52.034 52.037 0.051 0.000 0.785 90 A CB -0.032 18.977 19.000 0.014 0.000 1.020 90 A HN 0.623 nan 8.150 nan 0.000 0.489 91 D N 0.419 120.863 120.400 0.074 0.000 2.571 91 D HA -0.013 4.627 4.640 -0.001 0.000 0.231 91 D C 1.167 177.535 176.300 0.112 0.000 1.133 91 D CA 0.256 54.305 54.000 0.082 0.000 0.862 91 D CB 0.267 41.100 40.800 0.056 0.000 1.179 91 D HN 0.413 nan 8.370 nan 0.000 0.474 92 I N 3.490 124.138 120.570 0.129 0.000 2.399 92 I HA -0.259 3.910 4.170 -0.001 0.000 0.254 92 I C 1.381 177.569 176.117 0.119 0.000 1.146 92 I CA 1.490 62.886 61.300 0.161 0.000 1.412 92 I CB -0.297 37.775 38.000 0.120 0.000 1.076 92 I HN 0.469 nan 8.210 nan 0.000 0.432 93 N N -0.374 118.375 118.700 0.082 0.000 2.409 93 N HA -0.078 4.661 4.740 -0.001 0.000 0.179 93 N C 1.684 177.229 175.510 0.058 0.000 1.032 93 N CA 1.464 54.553 53.050 0.064 0.000 0.898 93 N CB -0.274 38.242 38.487 0.048 0.000 0.971 93 N HN 0.408 nan 8.380 nan 0.000 0.441 94 T N 1.170 115.758 114.554 0.057 0.000 2.708 94 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 94 T C 2.053 176.778 174.700 0.041 0.000 1.037 94 T CA 1.410 63.535 62.100 0.042 0.000 1.146 94 T CB -0.222 68.664 68.868 0.031 0.000 0.865 94 T HN 0.306 nan 8.240 nan 0.000 0.435 95 A N 1.760 124.612 122.820 0.054 0.000 1.902 95 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 95 A C 2.255 179.874 177.584 0.058 0.000 1.181 95 A CA 1.547 53.607 52.037 0.038 0.000 0.623 95 A CB -0.443 18.591 19.000 0.057 0.000 0.818 95 A HN 0.455 nan 8.150 nan 0.000 0.443 96 K N -0.777 119.670 120.400 0.079 0.000 2.103 96 K HA -0.116 4.203 4.320 -0.001 0.000 0.207 96 K C 2.091 178.724 176.600 0.056 0.000 1.048 96 K CA 1.155 57.483 56.287 0.069 0.000 0.930 96 K CB -0.420 32.121 32.500 0.068 0.000 0.716 96 K HN 0.481 nan 8.250 nan 0.000 0.444 97 G N 1.043 109.876 108.800 0.054 0.000 2.402 97 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 97 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 97 G C 1.628 176.568 174.900 0.067 0.000 1.162 97 G CA 0.827 45.959 45.100 0.054 0.000 0.777 97 G HN 0.342 nan 8.290 nan 0.000 0.539 98 A N 0.442 123.304 122.820 0.069 0.000 1.902 98 A HA 0.056 4.375 4.320 -0.001 0.000 0.217 98 A C 2.343 179.997 177.584 0.115 0.000 1.181 98 A CA 1.612 53.712 52.037 0.104 0.000 0.623 98 A CB -0.462 18.583 19.000 0.075 0.000 0.818 98 A HN 0.388 nan 8.150 nan 0.000 0.443 99 L N 0.329 121.594 121.223 0.070 0.000 2.046 99 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 99 L C 1.964 178.846 176.870 0.020 0.000 1.077 99 L CA 2.691 57.557 54.840 0.044 0.000 0.747 99 L CB -0.667 41.413 42.059 0.035 0.000 0.896 99 L HN 0.535 nan 8.230 nan 0.000 0.432 100 D N -1.496 118.922 120.400 0.031 0.000 2.123 100 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 100 D C 2.091 178.402 176.300 0.018 0.000 0.992 100 D CA 1.499 55.511 54.000 0.020 0.000 0.833 100 D CB 0.083 40.901 40.800 0.030 0.000 0.954 100 D HN 0.200 nan 8.370 nan 0.000 0.455 101 V N 0.708 120.654 119.914 0.053 0.000 2.307 101 V HA -0.199 3.920 4.120 -0.001 0.000 0.245 101 V C 2.591 178.652 176.094 -0.056 0.000 1.045 101 V CA 1.688 64.046 62.300 0.096 0.000 1.024 101 V CB -1.022 30.914 31.823 0.187 0.000 0.651 101 V HN 0.344 nan 8.190 nan 0.000 0.449 102 A N -0.108 122.568 122.820 -0.239 0.000 1.917 102 A HA -0.311 4.009 4.320 -0.001 0.000 0.219 102 A C 2.288 179.659 177.584 -0.354 0.000 1.182 102 A CA 2.358 53.976 52.037 -0.698 0.000 0.633 102 A CB -0.532 18.318 19.000 -0.250 0.000 0.819 102 A HN 0.554 nan 8.150 nan 0.000 0.448 103 K N -0.413 119.897 120.400 -0.149 0.000 2.147 103 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 103 K C 1.856 178.397 176.600 -0.099 0.000 1.049 103 K CA 1.439 57.672 56.287 -0.091 0.000 0.936 103 K CB -0.164 32.306 32.500 -0.051 0.000 0.722 103 K HN 0.646 nan 8.250 nan 0.000 0.446 104 E N -0.406 119.731 120.200 -0.105 0.000 2.204 104 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 104 E C 0.770 177.161 176.600 -0.349 0.000 0.990 104 E CA 0.943 57.216 56.400 -0.213 0.000 0.821 104 E CB 0.015 29.553 29.700 -0.270 0.000 0.750 104 E HN 0.289 nan 8.360 nan 0.000 0.477 105 F N 0.048 119.858 119.950 -0.232 0.000 2.668 105 F HA 0.199 4.725 4.527 -0.001 0.000 0.301 105 F C 0.544 176.267 175.800 -0.128 0.000 1.106 105 F CA -0.408 57.481 58.000 -0.184 0.000 1.289 105 F CB 0.245 39.088 39.000 -0.261 0.000 1.006 105 F HN -0.161 nan 8.300 nan 0.000 0.535 106 N N 0.706 119.405 118.700 -0.001 0.000 2.725 106 N HA -0.161 4.578 4.740 -0.001 0.000 0.249 106 N C 0.093 175.650 175.510 0.079 0.000 1.103 106 N CA 0.817 53.885 53.050 0.029 0.000 0.707 106 N CB -0.949 37.569 38.487 0.051 0.000 1.043 106 N HN 0.494 nan 8.380 nan 0.000 0.553 107 G N -1.369 107.437 108.800 0.010 0.000 2.828 107 G HA2 0.593 4.552 3.960 -0.001 0.000 0.244 107 G HA3 0.593 4.552 3.960 -0.001 0.000 0.244 107 G C -1.096 173.892 174.900 0.147 0.000 1.365 107 G CA 0.085 45.283 45.100 0.162 0.000 1.041 107 G HN 0.318 nan 8.290 nan 0.000 0.560 108 D N -2.580 118.003 120.400 0.305 0.000 2.599 108 D HA 0.524 5.163 4.640 -0.001 0.000 0.252 108 D C -1.196 175.184 176.300 0.133 0.000 1.232 108 D CA -0.245 53.807 54.000 0.085 0.000 0.819 108 D CB 2.286 42.975 40.800 -0.185 0.000 1.401 108 D HN 0.252 nan 8.370 nan 0.000 0.429 109 V N 2.017 121.925 119.914 -0.010 0.000 2.604 109 V HA 0.489 4.608 4.120 -0.001 0.000 0.305 109 V C -0.452 175.543 176.094 -0.166 0.000 1.043 109 V CA -0.667 61.619 62.300 -0.024 0.000 0.888 109 V CB 1.749 33.570 31.823 -0.002 0.000 0.995 109 V HN 0.449 nan 8.190 nan 0.000 0.429 110 Q N 3.895 123.583 119.800 -0.187 0.000 2.309 110 Q HA 0.597 4.937 4.340 -0.001 0.000 0.264 110 Q C -1.201 174.599 176.000 -0.333 0.000 1.008 110 Q CA -0.893 54.751 55.803 -0.265 0.000 0.853 110 Q CB 2.666 31.267 28.738 -0.229 0.000 1.314 110 Q HN 0.467 nan 8.270 nan 0.000 0.448 111 I N 1.908 122.177 120.570 -0.502 0.000 2.325 111 I HA 0.106 4.275 4.170 -0.001 0.000 0.291 111 I C 0.397 176.151 176.117 -0.606 0.000 1.019 111 I CA -0.104 60.774 61.300 -0.703 0.000 1.302 111 I CB 0.862 38.076 38.000 -1.311 0.000 1.401 111 I HN 0.741 nan 8.210 nan 0.000 0.485 112 E N 7.356 127.263 120.200 -0.490 0.000 2.180 112 E HA 0.248 4.597 4.350 -0.001 0.000 0.283 112 E C -1.053 175.256 176.600 -0.484 0.000 1.061 112 E CA -0.482 55.665 56.400 -0.422 0.000 0.861 112 E CB 0.611 30.068 29.700 -0.405 0.000 1.056 112 E HN 0.461 nan 8.360 nan 0.000 0.407 113 L N 4.733 125.656 121.223 -0.500 0.000 2.261 113 L HA 0.350 4.690 4.340 -0.001 0.000 0.289 113 L C 0.271 176.938 176.870 -0.338 0.000 1.059 113 L CA -0.271 54.190 54.840 -0.633 0.000 0.816 113 L CB 1.324 42.793 42.059 -0.983 0.000 1.191 113 L HN 0.461 nan 8.230 nan 0.000 0.431 114 T N 1.458 115.908 114.554 -0.174 0.000 2.894 114 T HA 0.646 4.995 4.350 -0.001 0.000 0.309 114 T C 0.348 175.075 174.700 0.044 0.000 1.208 114 T CA 0.563 62.632 62.100 -0.052 0.000 1.016 114 T CB 1.694 70.499 68.868 -0.105 0.000 1.192 114 T HN 0.930 nan 8.240 nan 0.000 0.491 115 G N 2.202 110.960 108.800 -0.071 0.000 2.634 115 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.309 115 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.309 115 G C -0.682 174.093 174.900 -0.209 0.000 1.265 115 G CA 0.708 45.626 45.100 -0.304 0.000 0.998 115 G HN 0.908 nan 8.290 nan 0.000 0.551 116 Y N 1.603 121.948 120.300 0.075 0.000 2.336 116 Y HA 0.581 5.131 4.550 -0.001 0.000 0.335 116 Y C 0.977 176.958 175.900 0.135 0.000 1.046 116 Y CA 0.008 58.110 58.100 0.003 0.000 1.198 116 Y CB 0.664 39.115 38.460 -0.015 0.000 1.182 116 Y HN 0.775 nan 8.280 nan 0.000 0.502 117 W N 0.846 122.187 121.300 0.067 0.000 2.988 117 W HA 0.681 5.340 4.660 -0.001 0.000 0.355 117 W C -1.611 174.827 176.519 -0.136 0.000 1.233 117 W CA -1.078 56.267 57.345 -0.000 0.000 1.176 117 W CB 1.251 30.744 29.460 0.056 0.000 1.477 117 W HN 0.522 nan 8.180 nan 0.000 0.582 118 T N -3.190 111.373 114.554 0.015 0.000 2.901 118 T HA 0.389 4.738 4.350 -0.001 0.000 0.293 118 T C -0.346 174.244 174.700 -0.184 0.000 1.084 118 T CA -0.502 61.462 62.100 -0.227 0.000 1.008 118 T CB 1.955 70.778 68.868 -0.075 0.000 1.170 118 T HN 0.517 nan 8.240 nan 0.000 0.509 119 W N 0.447 121.800 121.300 0.088 0.000 2.595 119 W HA 0.153 4.812 4.660 -0.001 0.000 0.257 119 W C 2.154 178.702 176.519 0.048 0.000 1.267 119 W CA 0.260 57.691 57.345 0.143 0.000 1.300 119 W CB -0.324 29.202 29.460 0.110 0.000 1.120 119 W HN 0.821 nan 8.180 nan 0.000 0.618 120 E N 0.539 120.818 120.200 0.130 0.000 2.047 120 E HA -0.238 4.112 4.350 -0.001 0.000 0.191 120 E C 2.004 178.522 176.600 -0.136 0.000 0.987 120 E CA 1.214 57.625 56.400 0.018 0.000 0.799 120 E CB -0.493 29.206 29.700 -0.001 0.000 0.752 120 E HN 0.444 nan 8.360 nan 0.000 0.449 121 Q N 0.386 120.022 119.800 -0.273 0.000 2.112 121 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 121 Q C 2.270 177.589 176.000 -1.134 0.000 0.987 121 Q CA 1.527 56.885 55.803 -0.741 0.000 0.858 121 Q CB -0.257 28.001 28.738 -0.799 0.000 0.905 121 Q HN 0.244 nan 8.270 nan 0.000 0.420 122 A N 0.546 123.047 122.820 -0.532 0.000 1.898 122 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 122 A C 2.027 179.713 177.584 0.169 0.000 1.181 122 A CA 1.562 53.599 52.037 -0.001 0.000 0.620 122 A CB -0.455 18.848 19.000 0.506 0.000 0.819 122 A HN 0.221 nan 8.150 nan 0.000 0.442 123 Q N 0.017 119.858 119.800 0.068 0.000 2.084 123 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 123 Q C 2.139 178.135 176.000 -0.007 0.000 0.978 123 Q CA 2.097 57.931 55.803 0.050 0.000 0.844 123 Q CB -0.482 28.284 28.738 0.047 0.000 0.898 123 Q HN 0.764 nan 8.270 nan 0.000 0.426 124 Q N -1.305 118.420 119.800 -0.124 0.000 2.077 124 Q HA -0.200 4.140 4.340 -0.001 0.000 0.206 124 Q C 1.781 177.789 176.000 0.015 0.000 0.989 124 Q CA 1.583 57.314 55.803 -0.120 0.000 0.853 124 Q CB -0.315 28.270 28.738 -0.255 0.000 0.907 124 Q HN 0.510 nan 8.270 nan 0.000 0.418 125 W N 0.881 122.269 121.300 0.146 0.000 2.355 125 W HA -0.081 4.578 4.660 -0.001 0.000 0.309 125 W C 2.168 178.780 176.519 0.156 0.000 1.206 125 W CA 0.479 57.926 57.345 0.170 0.000 1.284 125 W CB -0.810 28.788 29.460 0.230 0.000 1.145 125 W HN 0.165 nan 8.180 nan 0.000 0.502 126 R N 0.641 121.326 120.500 0.309 0.000 2.091 126 R HA -0.146 4.194 4.340 -0.001 0.000 0.238 126 R C 1.465 177.787 176.300 0.038 0.000 1.136 126 R CA 1.593 57.707 56.100 0.023 0.000 0.959 126 R CB -1.277 28.922 30.300 -0.168 0.000 0.856 126 R HN 0.209 nan 8.270 nan 0.000 0.437 127 D N 0.412 120.842 120.400 0.052 0.000 2.178 127 D HA -0.094 4.546 4.640 -0.001 0.000 0.201 127 D C 1.585 177.915 176.300 0.050 0.000 0.980 127 D CA 1.395 55.415 54.000 0.033 0.000 0.842 127 D CB -0.112 40.702 40.800 0.023 0.000 0.948 127 D HN 0.221 nan 8.370 nan 0.000 0.472 128 A N -0.269 122.606 122.820 0.092 0.000 2.167 128 A HA 0.321 4.641 4.320 -0.001 0.000 0.214 128 A C 1.788 179.417 177.584 0.075 0.000 1.151 128 A CA 1.380 53.473 52.037 0.094 0.000 0.735 128 A CB -0.102 18.983 19.000 0.141 0.000 0.802 128 A HN 0.288 nan 8.150 nan 0.000 0.467 129 G N -1.323 107.519 108.800 0.071 0.000 2.138 129 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.193 129 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.193 129 G C -0.062 174.870 174.900 0.052 0.000 0.998 129 G CA -0.053 45.071 45.100 0.040 0.000 0.668 129 G HN 0.267 nan 8.290 nan 0.000 0.516 130 I N 1.617 122.257 120.570 0.118 0.000 2.471 130 I HA 0.398 4.568 4.170 -0.001 0.000 0.286 130 I C 1.514 177.743 176.117 0.186 0.000 1.079 130 I CA 1.163 62.545 61.300 0.137 0.000 1.398 130 I CB 0.946 39.068 38.000 0.204 0.000 1.403 130 I HN 0.166 nan 8.210 nan 0.000 0.530 131 G N 6.250 115.103 108.800 0.089 0.000 3.324 131 G HA2 0.177 4.136 3.960 -0.001 0.000 0.251 131 G HA3 0.177 4.136 3.960 -0.001 0.000 0.251 131 G C 0.380 175.343 174.900 0.106 0.000 1.072 131 G CA -0.068 45.079 45.100 0.078 0.000 0.787 131 G HN 0.594 nan 8.290 nan 0.000 0.537 132 Q N 0.218 120.044 119.800 0.044 0.000 2.331 132 Q HA 0.529 4.869 4.340 -0.001 0.000 0.272 132 Q C -1.263 174.572 176.000 -0.276 0.000 1.062 132 Q CA -0.820 54.903 55.803 -0.133 0.000 0.806 132 Q CB 3.326 31.877 28.738 -0.311 0.000 1.312 132 Q HN 0.157 nan 8.270 nan 0.000 0.431 133 V N -1.369 118.329 119.914 -0.361 0.000 2.962 133 V HA 0.746 4.866 4.120 -0.001 0.000 0.313 133 V C -0.759 175.165 176.094 -0.284 0.000 1.099 133 V CA -0.807 61.196 62.300 -0.494 0.000 0.971 133 V CB 2.103 33.447 31.823 -0.799 0.000 1.028 133 V HN 0.479 nan 8.190 nan 0.000 0.430 134 V N 3.592 123.347 119.914 -0.265 0.000 2.328 134 V HA 0.314 4.434 4.120 -0.001 0.000 0.278 134 V C -0.663 175.398 176.094 -0.054 0.000 1.021 134 V CA -0.388 61.850 62.300 -0.104 0.000 0.838 134 V CB 0.933 32.730 31.823 -0.043 0.000 0.999 134 V HN 0.898 nan 8.190 nan 0.000 0.447 135 Y N 5.232 125.494 120.300 -0.063 0.000 2.640 135 Y HA 0.241 4.790 4.550 -0.001 0.000 0.355 135 Y C 0.482 176.487 175.900 0.173 0.000 1.088 135 Y CA 0.179 58.311 58.100 0.054 0.000 1.443 135 Y CB -0.079 38.447 38.460 0.111 0.000 1.224 135 Y HN 0.680 nan 8.280 nan 0.000 0.516 136 H N 7.143 126.126 119.070 -0.145 0.000 2.736 136 H HA 0.285 4.841 4.556 -0.001 0.000 0.271 136 H C -0.524 174.760 175.328 -0.072 0.000 1.184 136 H CA -0.755 55.264 56.048 -0.047 0.000 1.378 136 H CB 0.348 30.041 29.762 -0.116 0.000 1.428 136 H HN 0.720 nan 8.280 nan 0.000 0.500 137 R N 3.001 123.497 120.500 -0.007 0.000 2.489 137 R HA 0.060 4.400 4.340 -0.001 0.000 0.287 137 R C -0.145 176.108 176.300 -0.079 0.000 1.053 137 R CA -0.035 56.007 56.100 -0.097 0.000 1.036 137 R CB 0.539 30.660 30.300 -0.298 0.000 0.966 137 R HN 0.453 nan 8.270 nan 0.000 0.432 138 S N 2.534 118.212 115.700 -0.037 0.000 2.549 138 S HA 0.034 4.503 4.470 -0.001 0.000 0.279 138 S C 1.410 175.980 174.600 -0.049 0.000 1.321 138 S CA -0.459 57.739 58.200 -0.003 0.000 1.054 138 S CB 0.669 63.855 63.200 -0.023 0.000 0.899 138 S HN 0.780 nan 8.310 nan 0.000 0.497 139 R N 3.043 123.527 120.500 -0.028 0.000 2.189 139 R HA -0.013 4.327 4.340 -0.001 0.000 0.223 139 R C 0.448 176.727 176.300 -0.035 0.000 1.092 139 R CA 1.475 57.553 56.100 -0.037 0.000 0.989 139 R CB -0.280 30.007 30.300 -0.021 0.000 0.876 139 R HN 0.493 nan 8.270 nan 0.000 0.457 140 D N 1.129 121.512 120.400 -0.028 0.000 2.249 140 D HA 0.029 4.669 4.640 -0.001 0.000 0.205 140 D C 1.769 178.046 176.300 -0.038 0.000 0.962 140 D CA 1.280 55.263 54.000 -0.028 0.000 0.860 140 D CB 0.186 40.973 40.800 -0.022 0.000 0.955 140 D HN 0.435 nan 8.370 nan 0.000 0.505 141 A N 0.873 123.662 122.820 -0.052 0.000 1.898 141 A HA -0.074 4.245 4.320 -0.001 0.000 0.214 141 A C 2.394 179.935 177.584 -0.072 0.000 1.183 141 A CA 1.948 53.948 52.037 -0.062 0.000 0.622 141 A CB -0.967 17.987 19.000 -0.078 0.000 0.824 141 A HN 0.232 nan 8.150 nan 0.000 0.444 142 Q N -0.614 119.132 119.800 -0.089 0.000 2.096 142 Q HA 0.001 4.341 4.340 -0.001 0.000 0.204 142 Q C 2.394 178.358 176.000 -0.061 0.000 0.982 142 Q CA 2.584 58.328 55.803 -0.098 0.000 0.850 142 Q CB -1.392 27.279 28.738 -0.111 0.000 0.901 142 Q HN 1.175 nan 8.270 nan 0.000 0.422 143 A N 0.550 123.343 122.820 -0.044 0.000 1.972 143 A HA 0.279 4.598 4.320 -0.001 0.000 0.219 143 A C 2.514 180.083 177.584 -0.026 0.000 1.169 143 A CA 1.865 53.885 52.037 -0.029 0.000 0.635 143 A CB -0.538 18.448 19.000 -0.023 0.000 0.810 143 A HN 1.219 nan 8.150 nan 0.000 0.446 144 A N -1.714 121.087 122.820 -0.032 0.000 2.251 144 A HA 0.439 4.758 4.320 -0.001 0.000 0.209 144 A C 1.454 179.021 177.584 -0.029 0.000 1.187 144 A CA 1.018 53.039 52.037 -0.027 0.000 0.823 144 A CB -0.824 18.161 19.000 -0.026 0.000 0.846 144 A HN 1.916 nan 8.150 nan 0.000 0.486 145 G N -1.048 107.730 108.800 -0.038 0.000 2.392 145 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.215 145 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.215 145 G C -0.328 174.543 174.900 -0.048 0.000 1.097 145 G CA -0.092 44.986 45.100 -0.036 0.000 0.840 145 G HN 0.765 nan 8.290 nan 0.000 0.492 146 V N 0.253 120.120 119.914 -0.078 0.000 2.384 146 V HA 0.866 4.986 4.120 -0.001 0.000 0.287 146 V C 0.589 176.583 176.094 -0.166 0.000 1.020 146 V CA 0.032 62.273 62.300 -0.099 0.000 0.850 146 V CB 1.446 33.205 31.823 -0.106 0.000 0.987 146 V HN 1.357 nan 8.190 nan 0.000 0.436 147 A N 4.108 126.852 122.820 -0.126 0.000 2.384 147 A HA 0.818 5.138 4.320 -0.001 0.000 0.312 147 A C -1.226 176.325 177.584 -0.055 0.000 1.113 147 A CA -0.761 51.198 52.037 -0.131 0.000 0.779 147 A CB 0.888 19.877 19.000 -0.019 0.000 1.307 147 A HN 0.797 nan 8.150 nan 0.000 0.436 148 W N 0.921 122.285 121.300 0.106 0.000 2.253 148 W HA 0.466 5.126 4.660 -0.000 0.000 0.322 148 W C 0.819 177.361 176.519 0.039 0.000 1.342 148 W CA 1.088 58.501 57.345 0.113 0.000 1.218 148 W CB 0.958 30.489 29.460 0.118 0.000 1.205 148 W HN 0.966 nan 8.180 nan 0.000 0.551 149 G N 1.116 110.095 108.800 0.298 0.000 2.921 149 G HA2 0.187 4.147 3.960 -0.001 0.000 0.291 149 G HA3 0.187 4.147 3.960 -0.001 0.000 0.291 149 G C 0.117 175.094 174.900 0.128 0.000 1.370 149 G CA -0.514 44.682 45.100 0.159 0.000 0.847 149 G HN 0.295 nan 8.290 nan 0.000 0.532 150 E N -0.192 120.061 120.200 0.088 0.000 2.150 150 E HA -0.050 4.299 4.350 -0.001 0.000 0.193 150 E C 2.678 179.342 176.600 0.107 0.000 0.985 150 E CA 1.143 57.584 56.400 0.070 0.000 0.814 150 E CB -0.420 29.309 29.700 0.049 0.000 0.752 150 E HN 0.447 nan 8.360 nan 0.000 0.466 151 A N 2.042 124.945 122.820 0.138 0.000 1.883 151 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 151 A C 1.820 179.548 177.584 0.241 0.000 1.186 151 A CA 1.923 54.066 52.037 0.178 0.000 0.624 151 A CB -0.435 18.672 19.000 0.179 0.000 0.822 151 A HN 0.119 nan 8.150 nan 0.000 0.444 152 D N 0.124 120.694 120.400 0.285 0.000 2.117 152 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 152 D C 1.929 178.276 176.300 0.078 0.000 0.987 152 D CA 1.180 55.358 54.000 0.296 0.000 0.829 152 D CB -0.357 40.765 40.800 0.537 0.000 0.961 152 D HN 0.335 nan 8.370 nan 0.000 0.460 153 I N 1.487 122.109 120.570 0.087 0.000 2.163 153 I HA -0.207 3.963 4.170 -0.001 0.000 0.243 153 I C 2.454 178.617 176.117 0.077 0.000 1.085 153 I CA 1.121 62.449 61.300 0.047 0.000 1.347 153 I CB -1.558 36.444 38.000 0.003 0.000 1.044 153 I HN -0.012 nan 8.210 nan 0.000 0.408 154 T N 1.496 116.110 114.554 0.100 0.000 2.635 154 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 154 T C 2.038 176.846 174.700 0.180 0.000 1.040 154 T CA 2.062 64.229 62.100 0.112 0.000 1.156 154 T CB -0.419 68.514 68.868 0.109 0.000 0.863 154 T HN 0.479 nan 8.240 nan 0.000 0.430 155 A N 0.771 123.767 122.820 0.294 0.000 1.908 155 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 155 A C 2.303 180.154 177.584 0.445 0.000 1.181 155 A CA 1.481 53.858 52.037 0.567 0.000 0.627 155 A CB -0.819 18.602 19.000 0.702 0.000 0.818 155 A HN 0.554 nan 8.150 nan 0.000 0.445 156 I N -0.728 119.921 120.570 0.131 0.000 2.252 156 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 156 I C 2.446 178.656 176.117 0.156 0.000 1.102 156 I CA 1.557 62.896 61.300 0.065 0.000 1.385 156 I CB -0.211 37.731 38.000 -0.098 0.000 1.064 156 I HN 0.267 nan 8.210 nan 0.000 0.414 157 K N 0.245 120.729 120.400 0.139 0.000 2.097 157 K HA -0.182 4.137 4.320 -0.001 0.000 0.205 157 K C 2.275 178.958 176.600 0.139 0.000 1.050 157 K CA 1.118 57.478 56.287 0.122 0.000 0.938 157 K CB -0.165 32.386 32.500 0.086 0.000 0.718 157 K HN 0.187 nan 8.250 nan 0.000 0.442 158 R N 1.095 121.695 120.500 0.166 0.000 2.075 158 R HA -0.071 4.268 4.340 -0.001 0.000 0.232 158 R C 2.159 178.648 176.300 0.315 0.000 1.126 158 R CA 1.031 57.202 56.100 0.118 0.000 0.963 158 R CB -0.173 30.044 30.300 -0.139 0.000 0.858 158 R HN 0.094 nan 8.270 nan 0.000 0.435 159 L N -0.093 121.447 121.223 0.528 0.000 2.046 159 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 159 L C 2.649 179.791 176.870 0.454 0.000 1.077 159 L CA 1.512 56.729 54.840 0.627 0.000 0.747 159 L CB -0.530 41.838 42.059 0.515 0.000 0.896 159 L HN 0.248 nan 8.230 nan 0.000 0.432 160 S N -0.422 115.446 115.700 0.281 0.000 2.383 160 S HA -0.211 4.258 4.470 -0.001 0.000 0.229 160 S C 1.668 176.339 174.600 0.118 0.000 1.030 160 S CA 1.647 59.953 58.200 0.177 0.000 1.002 160 S CB -0.236 63.038 63.200 0.124 0.000 0.829 160 S HN 0.408 nan 8.310 nan 0.000 0.467 161 D N 0.981 121.449 120.400 0.114 0.000 2.144 161 D HA -0.011 4.628 4.640 -0.001 0.000 0.200 161 D C 1.791 178.109 176.300 0.029 0.000 0.978 161 D CA 0.982 55.016 54.000 0.057 0.000 0.833 161 D CB -0.336 40.489 40.800 0.041 0.000 0.961 161 D HN 0.480 nan 8.370 nan 0.000 0.470 162 M N -0.712 118.922 119.600 0.057 0.000 2.629 162 M HA 0.012 4.492 4.480 -0.001 0.000 0.257 162 M C 1.286 177.462 176.300 -0.207 0.000 1.071 162 M CA 1.202 56.482 55.300 -0.034 0.000 1.077 162 M CB 0.244 32.872 32.600 0.045 0.000 1.423 162 M HN 0.186 nan 8.290 nan 0.000 0.508 163 G N -0.296 108.413 108.800 -0.152 0.000 2.192 163 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.193 163 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.193 163 G C 0.003 174.788 174.900 -0.191 0.000 0.999 163 G CA -0.763 44.225 45.100 -0.186 0.000 0.659 163 G HN 0.376 nan 8.290 nan 0.000 0.503 164 F N 1.560 121.520 119.950 0.017 0.000 2.418 164 F HA 0.481 5.008 4.527 -0.001 0.000 0.341 164 F C 1.186 176.941 175.800 -0.075 0.000 1.120 164 F CA -0.223 57.761 58.000 -0.027 0.000 1.232 164 F CB 0.782 39.789 39.000 0.012 0.000 1.175 164 F HN -0.194 nan 8.300 nan 0.000 0.569 165 K N 2.321 122.758 120.400 0.061 0.000 2.285 165 K HA 0.384 4.703 4.320 -0.001 0.000 0.286 165 K C -1.025 175.558 176.600 -0.028 0.000 1.072 165 K CA -0.433 55.784 56.287 -0.116 0.000 0.913 165 K CB 1.123 33.308 32.500 -0.525 0.000 1.067 165 K HN 0.305 nan 8.250 nan 0.000 0.479 166 V N 3.210 123.128 119.914 0.006 0.000 2.394 166 V HA 0.171 4.290 4.120 -0.001 0.000 0.282 166 V C 0.178 176.227 176.094 -0.076 0.000 1.031 166 V CA -0.676 61.611 62.300 -0.022 0.000 0.881 166 V CB 1.512 33.335 31.823 0.000 0.000 0.982 166 V HN 0.719 nan 8.190 nan 0.000 0.451 167 T N 4.595 119.100 114.554 -0.082 0.000 2.837 167 T HA 0.554 4.904 4.350 -0.001 0.000 0.285 167 T C -0.231 174.391 174.700 -0.131 0.000 0.984 167 T CA -0.277 61.737 62.100 -0.143 0.000 1.049 167 T CB 1.550 70.374 68.868 -0.073 0.000 0.947 167 T HN 0.384 nan 8.240 nan 0.000 0.472 168 V N 3.060 122.811 119.914 -0.271 0.000 2.459 168 V HA 0.809 4.929 4.120 -0.001 0.000 0.295 168 V C 0.292 176.369 176.094 -0.028 0.000 1.029 168 V CA -0.445 61.744 62.300 -0.184 0.000 0.874 168 V CB 1.773 33.257 31.823 -0.565 0.000 0.985 168 V HN 1.004 nan 8.190 nan 0.000 0.438 169 T N 2.201 116.830 114.554 0.125 0.000 2.830 169 T HA 0.706 5.055 4.350 -0.001 0.000 0.322 169 T C -0.617 174.187 174.700 0.173 0.000 1.501 169 T CA 0.226 62.390 62.100 0.107 0.000 1.036 169 T CB 1.736 70.565 68.868 -0.065 0.000 1.379 169 T HN 1.779 nan 8.240 nan 0.000 0.493 170 G N 0.723 109.574 108.800 0.084 0.000 2.594 170 G HA2 0.449 4.409 3.960 -0.001 0.000 0.422 170 G HA3 0.449 4.409 3.960 -0.001 0.000 0.422 170 G C 0.771 175.712 174.900 0.068 0.000 1.190 170 G CA 0.516 45.593 45.100 -0.038 0.000 1.234 170 G HN 2.012 nan 8.290 nan 0.000 0.584 171 G N -0.346 108.484 108.800 0.051 0.000 2.249 171 G HA2 0.004 3.964 3.960 -0.001 0.000 0.273 171 G HA3 0.004 3.964 3.960 -0.001 0.000 0.273 171 G C 0.624 175.642 174.900 0.196 0.000 1.036 171 G CA 0.642 45.790 45.100 0.081 0.000 0.824 171 G HN 1.932 nan 8.290 nan 0.000 0.504 172 L N 0.704 122.082 121.223 0.258 0.000 2.462 172 L HA 0.605 4.944 4.340 -0.001 0.000 0.272 172 L C 0.754 177.822 176.870 0.330 0.000 1.166 172 L CA 0.842 55.894 54.840 0.354 0.000 0.880 172 L CB 0.576 42.800 42.059 0.274 0.000 1.142 172 L HN 0.709 nan 8.230 nan 0.000 0.473 173 A N 4.336 127.348 122.820 0.320 0.000 2.311 173 A HA 0.449 4.768 4.320 -0.001 0.000 0.334 173 A C 0.611 178.255 177.584 0.099 0.000 1.139 173 A CA -0.620 51.555 52.037 0.230 0.000 0.830 173 A CB 0.903 19.992 19.000 0.149 0.000 1.234 173 A HN 0.859 nan 8.150 nan 0.000 0.483 174 L N 0.913 122.016 121.223 -0.199 0.000 2.043 174 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 174 L C 2.496 179.233 176.870 -0.222 0.000 1.075 174 L CA 2.872 57.383 54.840 -0.547 0.000 0.752 174 L CB -0.500 41.194 42.059 -0.607 0.000 0.891 174 L HN 0.870 nan 8.230 nan 0.000 0.432 175 E N -1.554 118.590 120.200 -0.094 0.000 2.409 175 E HA -0.221 4.128 4.350 -0.001 0.000 0.198 175 E C 1.101 177.718 176.600 0.028 0.000 1.024 175 E CA 1.215 57.596 56.400 -0.032 0.000 0.861 175 E CB -0.578 29.120 29.700 -0.004 0.000 0.788 175 E HN 0.570 nan 8.360 nan 0.000 0.521 176 D N 1.336 121.790 120.400 0.089 0.000 2.277 176 D HA -0.004 4.635 4.640 -0.001 0.000 0.208 176 D C 2.214 178.605 176.300 0.151 0.000 0.962 176 D CA 0.381 54.486 54.000 0.176 0.000 0.865 176 D CB -0.128 40.879 40.800 0.346 0.000 0.939 176 D HN 0.253 nan 8.370 nan 0.000 0.510 177 L N 0.882 122.136 121.223 0.052 0.000 2.043 177 L HA -0.160 4.180 4.340 -0.001 0.000 0.212 177 L C -0.441 176.538 176.870 0.181 0.000 1.075 177 L CA 1.380 56.264 54.840 0.074 0.000 0.752 177 L CB -1.890 40.130 42.059 -0.066 0.000 0.891 177 L HN 0.048 nan 8.230 nan 0.000 0.432 178 P HA -0.146 nan 4.420 nan 0.000 0.222 178 P C 1.829 179.073 177.300 -0.093 0.000 1.147 178 P CA 1.126 64.194 63.100 -0.054 0.000 0.790 178 P CB -0.019 31.641 31.700 -0.067 0.000 0.780 179 L N -2.675 118.461 121.223 -0.144 0.000 2.187 179 L HA -0.148 4.191 4.340 -0.001 0.000 0.213 179 L C 1.543 178.125 176.870 -0.481 0.000 1.100 179 L CA 1.472 56.090 54.840 -0.370 0.000 0.765 179 L CB -0.942 40.774 42.059 -0.573 0.000 0.904 179 L HN -0.023 nan 8.230 nan 0.000 0.437 180 F N -0.614 119.367 119.950 0.051 0.000 2.695 180 F HA 0.184 4.710 4.527 -0.002 0.000 0.303 180 F C 1.277 177.172 175.800 0.158 0.000 1.091 180 F CA -0.577 57.532 58.000 0.182 0.000 1.300 180 F CB -0.192 39.068 39.000 0.432 0.000 1.071 180 F HN -0.140 nan 8.300 nan 0.000 0.578 181 K N 0.766 121.134 120.400 -0.054 0.000 2.524 181 K HA 0.210 4.530 4.320 -0.001 0.000 0.279 181 K C 1.351 177.832 176.600 -0.198 0.000 0.993 181 K CA 1.230 57.256 56.287 -0.435 0.000 1.030 181 K CB 0.088 32.352 32.500 -0.393 0.000 0.891 181 K HN 0.445 nan 8.250 nan 0.000 0.488 182 G N 3.237 111.885 108.800 -0.253 0.000 2.176 182 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.253 182 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.253 182 G C 0.059 175.036 174.900 0.128 0.000 0.979 182 G CA 0.229 45.300 45.100 -0.048 0.000 0.641 182 G HN 0.563 nan 8.290 nan 0.000 0.530 183 I N 2.028 122.773 120.570 0.293 0.000 2.377 183 I HA 0.332 4.502 4.170 -0.001 0.000 0.293 183 I C -1.801 174.570 176.117 0.425 0.000 0.987 183 I CA -2.552 58.936 61.300 0.313 0.000 1.185 183 I CB 2.095 40.277 38.000 0.303 0.000 1.341 183 I HN -0.152 nan 8.210 nan 0.000 0.455 184 P HA 0.116 nan 4.420 nan 0.000 0.225 184 P C -0.159 177.148 177.300 0.013 0.000 1.768 184 P CA -0.156 63.040 63.100 0.160 0.000 0.943 184 P CB -0.498 31.270 31.700 0.112 0.000 1.936 185 I N 1.420 121.938 120.570 -0.086 0.000 2.752 185 I HA -0.111 4.059 4.170 -0.001 0.000 0.289 185 I C 2.191 178.104 176.117 -0.340 0.000 1.197 185 I CA 0.482 61.580 61.300 -0.335 0.000 1.432 185 I CB -0.567 36.992 38.000 -0.736 0.000 1.359 185 I HN 0.400 nan 8.210 nan 0.000 0.571 186 H N 6.075 124.939 119.070 -0.343 0.000 2.343 186 H HA 0.143 4.699 4.556 -0.001 0.000 0.303 186 H C -0.331 174.827 175.328 -0.283 0.000 1.068 186 H CA 0.816 56.714 56.048 -0.249 0.000 1.359 186 H CB 0.914 30.581 29.762 -0.160 0.000 1.402 186 H HN 0.355 nan 8.280 nan 0.000 0.515 187 V N 0.843 120.471 119.914 -0.477 0.000 2.851 187 V HA 0.202 4.321 4.120 -0.001 0.000 0.307 187 V C -1.345 174.415 176.094 -0.556 0.000 1.129 187 V CA -0.670 61.349 62.300 -0.468 0.000 0.932 187 V CB 2.136 33.759 31.823 -0.334 0.000 1.024 187 V HN 0.137 nan 8.190 nan 0.000 0.426 188 F N 4.071 123.864 119.950 -0.260 0.000 2.436 188 F HA 0.643 5.170 4.527 -0.001 0.000 0.340 188 F C 0.233 175.894 175.800 -0.231 0.000 1.113 188 F CA -0.546 57.303 58.000 -0.251 0.000 1.022 188 F CB 1.611 40.473 39.000 -0.229 0.000 1.128 188 F HN 0.238 nan 8.300 nan 0.000 0.466 189 I N 3.386 123.947 120.570 -0.015 0.000 2.359 189 I HA 0.593 4.762 4.170 -0.001 0.000 0.294 189 I C -0.350 175.683 176.117 -0.140 0.000 0.987 189 I CA -0.680 60.566 61.300 -0.090 0.000 1.225 189 I CB 1.538 39.499 38.000 -0.065 0.000 1.366 189 I HN 0.603 nan 8.210 nan 0.000 0.466 190 A N 4.304 126.971 122.820 -0.254 0.000 2.343 190 A HA 0.759 5.078 4.320 -0.001 0.000 0.308 190 A C 0.288 177.770 177.584 -0.171 0.000 1.092 190 A CA -0.305 51.564 52.037 -0.281 0.000 0.751 190 A CB 1.341 19.949 19.000 -0.654 0.000 1.203 190 A HN 0.868 nan 8.150 nan 0.000 0.452 191 G N 0.883 109.628 108.800 -0.093 0.000 2.571 191 G HA2 0.104 4.064 3.960 -0.001 0.000 0.225 191 G HA3 0.104 4.064 3.960 -0.001 0.000 0.225 191 G C 1.195 176.074 174.900 -0.035 0.000 1.731 191 G CA 0.088 45.151 45.100 -0.062 0.000 0.858 191 G HN 0.665 nan 8.290 nan 0.000 0.611 192 R N 0.951 121.445 120.500 -0.011 0.000 2.091 192 R HA -0.089 4.250 4.340 -0.001 0.000 0.238 192 R C 2.957 179.276 176.300 0.032 0.000 1.136 192 R CA 1.803 57.908 56.100 0.009 0.000 0.959 192 R CB -0.306 30.003 30.300 0.016 0.000 0.856 192 R HN 0.482 nan 8.270 nan 0.000 0.437 193 S N -0.064 115.671 115.700 0.058 0.000 2.474 193 S HA -0.052 4.417 4.470 -0.001 0.000 0.235 193 S C 1.815 176.498 174.600 0.139 0.000 0.997 193 S CA 0.788 59.066 58.200 0.130 0.000 0.949 193 S CB -0.189 63.157 63.200 0.243 0.000 0.766 193 S HN 0.234 nan 8.310 nan 0.000 0.517 194 I N 0.962 121.562 120.570 0.050 0.000 2.499 194 I HA 0.065 4.235 4.170 -0.001 0.000 0.243 194 I C 2.934 179.061 176.117 0.017 0.000 1.085 194 I CA 0.334 61.652 61.300 0.030 0.000 1.422 194 I CB -0.157 37.814 38.000 -0.049 0.000 1.165 194 I HN 0.149 nan 8.210 nan 0.000 0.440 195 R N 0.870 121.368 120.500 -0.003 0.000 2.096 195 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 195 R C 0.890 177.194 176.300 0.008 0.000 1.127 195 R CA 1.325 57.423 56.100 -0.004 0.000 0.968 195 R CB -0.293 29.999 30.300 -0.014 0.000 0.861 195 R HN 0.358 nan 8.270 nan 0.000 0.440 196 D N 0.056 120.465 120.400 0.015 0.000 2.349 196 D HA 0.136 4.776 4.640 -0.001 0.000 0.214 196 D C 0.161 176.476 176.300 0.025 0.000 1.063 196 D CA 0.079 54.089 54.000 0.017 0.000 0.847 196 D CB 0.290 41.100 40.800 0.017 0.000 0.933 196 D HN 0.152 nan 8.370 nan 0.000 0.513 197 A N 0.630 123.470 122.820 0.033 0.000 2.406 197 A HA 0.453 4.772 4.320 -0.001 0.000 0.243 197 A C 1.706 179.305 177.584 0.026 0.000 1.082 197 A CA 0.333 52.391 52.037 0.036 0.000 0.786 197 A CB 0.548 19.579 19.000 0.051 0.000 1.029 197 A HN 0.138 nan 8.150 nan 0.000 0.495 198 A N 0.969 123.802 122.820 0.023 0.000 1.908 198 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 198 A C 1.537 179.132 177.584 0.018 0.000 1.181 198 A CA 2.167 54.214 52.037 0.018 0.000 0.627 198 A CB -0.398 18.611 19.000 0.015 0.000 0.818 198 A HN 1.319 nan 8.150 nan 0.000 0.445 199 S N -0.944 114.769 115.700 0.022 0.000 2.622 199 S HA 0.509 4.979 4.470 -0.001 0.000 0.283 199 S C -2.108 172.509 174.600 0.029 0.000 1.197 199 S CA -1.502 56.711 58.200 0.022 0.000 1.146 199 S CB 1.093 64.305 63.200 0.021 0.000 1.007 199 S HN 0.055 nan 8.310 nan 0.000 0.478 200 P HA -0.115 nan 4.420 nan 0.000 0.216 200 P C 1.542 178.860 177.300 0.030 0.000 1.150 200 P CA 0.777 63.893 63.100 0.028 0.000 0.837 200 P CB 0.124 31.833 31.700 0.014 0.000 0.786 201 V N 0.081 120.009 119.914 0.023 0.000 2.255 201 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 201 V C 2.531 178.645 176.094 0.033 0.000 1.051 201 V CA 2.164 64.477 62.300 0.022 0.000 1.018 201 V CB -1.147 30.686 31.823 0.017 0.000 0.641 201 V HN 0.107 nan 8.190 nan 0.000 0.445 202 E N 0.345 120.564 120.200 0.033 0.000 2.106 202 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 202 E C 2.123 178.756 176.600 0.054 0.000 0.984 202 E CA 1.428 57.849 56.400 0.035 0.000 0.806 202 E CB -0.494 29.220 29.700 0.023 0.000 0.750 202 E HN 0.523 nan 8.360 nan 0.000 0.458 203 A N 0.773 123.637 122.820 0.074 0.000 1.877 203 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 203 A C 2.446 180.172 177.584 0.237 0.000 1.186 203 A CA 2.236 54.354 52.037 0.135 0.000 0.620 203 A CB -1.095 17.993 19.000 0.146 0.000 0.822 203 A HN 0.362 nan 8.150 nan 0.000 0.443 204 A N -0.227 122.686 122.820 0.156 0.000 1.877 204 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 204 A C 2.236 179.908 177.584 0.146 0.000 1.186 204 A CA 1.619 53.740 52.037 0.139 0.000 0.620 204 A CB -0.530 18.493 19.000 0.037 0.000 0.822 204 A HN 0.552 nan 8.150 nan 0.000 0.443 205 R N -0.605 119.949 120.500 0.090 0.000 2.105 205 R HA -0.190 4.150 4.340 -0.001 0.000 0.239 205 R C 2.471 178.814 176.300 0.072 0.000 1.135 205 R CA 1.795 57.937 56.100 0.069 0.000 0.967 205 R CB -0.361 29.965 30.300 0.043 0.000 0.861 205 R HN 0.706 nan 8.270 nan 0.000 0.442 206 Q N -0.457 119.380 119.800 0.062 0.000 2.084 206 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 206 Q C 1.858 177.842 176.000 -0.027 0.000 0.978 206 Q CA 1.473 57.273 55.803 -0.006 0.000 0.844 206 Q CB -0.139 28.559 28.738 -0.067 0.000 0.898 206 Q HN 0.281 nan 8.270 nan 0.000 0.426 207 F N 1.206 121.151 119.950 -0.009 0.000 2.095 207 F HA -0.234 4.293 4.527 0.000 0.000 0.298 207 F C 2.340 178.141 175.800 0.002 0.000 1.104 207 F CA 1.168 59.157 58.000 -0.019 0.000 1.232 207 F CB 0.012 38.993 39.000 -0.031 0.000 0.987 207 F HN -0.070 nan 8.300 nan 0.000 0.475 208 K N 0.240 120.756 120.400 0.193 0.000 2.057 208 K HA -0.108 4.212 4.320 -0.001 0.000 0.207 208 K C 2.125 178.785 176.600 0.099 0.000 1.049 208 K CA 1.253 57.614 56.287 0.123 0.000 0.931 208 K CB -0.474 32.077 32.500 0.084 0.000 0.714 208 K HN 0.291 nan 8.250 nan 0.000 0.440 209 R N 0.258 120.801 120.500 0.072 0.000 2.096 209 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 209 R C 2.576 178.913 176.300 0.062 0.000 1.127 209 R CA 1.364 57.497 56.100 0.055 0.000 0.968 209 R CB -0.346 29.971 30.300 0.029 0.000 0.861 209 R HN 0.111 nan 8.270 nan 0.000 0.440 210 S N 0.846 116.575 115.700 0.048 0.000 2.355 210 S HA -0.084 4.386 4.470 -0.001 0.000 0.222 210 S C 1.963 176.657 174.600 0.157 0.000 1.031 210 S CA 0.942 59.170 58.200 0.047 0.000 0.993 210 S CB -0.102 63.079 63.200 -0.031 0.000 0.859 210 S HN 0.190 nan 8.310 nan 0.000 0.453 211 I N 1.683 122.383 120.570 0.216 0.000 2.163 211 I HA -0.194 3.976 4.170 -0.001 0.000 0.243 211 I C 2.793 179.131 176.117 0.369 0.000 1.085 211 I CA 1.248 62.775 61.300 0.379 0.000 1.347 211 I CB -0.515 37.625 38.000 0.232 0.000 1.044 211 I HN 0.388 nan 8.210 nan 0.000 0.408 212 A N 0.056 123.004 122.820 0.212 0.000 1.972 212 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 212 A C 2.187 179.862 177.584 0.151 0.000 1.169 212 A CA 2.027 54.165 52.037 0.168 0.000 0.635 212 A CB -0.477 18.588 19.000 0.107 0.000 0.810 212 A HN 0.427 nan 8.150 nan 0.000 0.446 213 E N 0.046 120.320 120.200 0.123 0.000 2.028 213 E HA -0.043 4.306 4.350 -0.001 0.000 0.190 213 E C 1.821 178.451 176.600 0.051 0.000 0.984 213 E CA 1.056 57.498 56.400 0.070 0.000 0.800 213 E CB -0.335 29.387 29.700 0.036 0.000 0.758 213 E HN 0.551 nan 8.360 nan 0.000 0.448 214 L N -0.470 120.790 121.223 0.062 0.000 2.201 214 L HA -0.042 4.297 4.340 -0.001 0.000 0.212 214 L C 1.012 177.707 176.870 -0.293 0.000 1.105 214 L CA 0.505 55.246 54.840 -0.166 0.000 0.775 214 L CB -0.160 41.722 42.059 -0.295 0.000 0.913 214 L HN 0.176 nan 8.230 nan 0.000 0.440 215 W N 0.000 121.338 121.300 0.064 0.000 2.388 215 W HA 0.000 4.660 4.660 0.000 0.000 0.303 215 W CA 0.000 57.385 57.345 0.066 0.000 1.226 215 W CB 0.000 29.513 29.460 0.088 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535