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 3mu9_1_C DATA FIRST_RESID 1 DATA SEQUENCE EDPPAcGSIV PRREWRALAS EcRERLTRPV RYVVVSHTAG SHcDTPAScA DATA SEQUENCE QQAQNVQSYH VRNLGWcDVG YNFLIGEDGL VYEGRGWNIK GAHAGPTWNP DATA SEQUENCE ISIGISFMGN YMNRVPPPRA LRAAQNLLAc GVALGALRSN YEVKGHRDVQ DATA SEQUENCE PTLSPGDRLY EIIQTWSHYR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.592 176.600 -0.014 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 2 D N 0.571 120.962 120.400 -0.015 0.000 2.477 2 D HA 0.347 4.990 4.640 0.004 0.000 0.234 2 D C -2.558 173.730 176.300 -0.020 0.000 1.048 2 D CA -1.853 52.138 54.000 -0.016 0.000 0.959 2 D CB 1.079 41.871 40.800 -0.012 0.000 1.408 2 D HN -0.311 nan 8.370 nan 0.000 0.496 3 P HA 0.277 nan 4.420 nan 0.000 0.261 3 P C -1.936 175.348 177.300 -0.026 0.000 1.203 3 P CA -0.397 62.687 63.100 -0.027 0.000 0.767 3 P CB -0.118 31.567 31.700 -0.024 0.000 0.785 4 P HA 0.447 nan 4.420 nan 0.000 0.321 4 P C -1.037 176.248 177.300 -0.026 0.000 1.338 4 P CA -0.263 62.819 63.100 -0.031 0.000 0.764 4 P CB 0.381 32.057 31.700 -0.040 0.000 1.641 5 A N -1.936 120.870 122.820 -0.024 0.000 2.565 5 A HA 0.577 4.899 4.320 0.004 0.000 0.298 5 A C -0.394 177.179 177.584 -0.019 0.000 1.062 5 A CA -0.170 51.859 52.037 -0.014 0.000 0.723 5 A CB 0.172 19.169 19.000 -0.005 0.000 1.282 5 A HN 0.738 nan 8.150 nan 0.000 0.400 6 c N -0.329 118.262 118.600 -0.016 0.000 3.685 6 c HA 0.941 5.514 4.570 0.004 0.000 0.332 6 c C 1.061 175.151 174.090 -0.000 0.000 4.844 6 c CA -0.083 56.234 56.329 -0.020 0.000 1.499 6 c CB 0.538 43.025 42.510 -0.038 0.000 5.533 6 c HN 2.989 nan 8.230 nan 0.000 0.501 7 G N 1.645 110.447 108.800 0.004 0.000 2.269 7 G HA2 -0.033 3.930 3.960 0.004 0.000 0.237 7 G HA3 -0.033 3.930 3.960 0.004 0.000 0.237 7 G C 0.051 174.959 174.900 0.012 0.000 0.761 7 G CA 0.767 45.882 45.100 0.025 0.000 1.141 7 G HN 1.885 nan 8.290 nan 0.000 0.319 8 S N 1.984 117.671 115.700 -0.022 0.000 4.183 8 S HA 0.505 4.977 4.470 0.004 0.000 0.195 8 S C 0.830 175.387 174.600 -0.072 0.000 1.421 8 S CA -0.470 57.707 58.200 -0.039 0.000 0.920 8 S CB -0.559 62.614 63.200 -0.045 0.000 1.525 8 S HN 0.502 nan 8.310 nan 0.000 0.447 9 I N 2.030 122.568 120.570 -0.052 0.000 2.530 9 I HA 0.354 4.526 4.170 0.004 0.000 0.297 9 I C -0.244 175.835 176.117 -0.064 0.000 1.011 9 I CA -1.162 60.090 61.300 -0.080 0.000 1.107 9 I CB 2.193 40.179 38.000 -0.022 0.000 1.285 9 I HN -0.031 nan 8.210 nan 0.000 0.436 10 V N 7.618 127.432 119.914 -0.167 0.000 2.421 10 V HA 0.110 4.232 4.120 0.004 0.000 0.271 10 V C -1.911 174.272 176.094 0.149 0.000 1.031 10 V CA -1.245 60.996 62.300 -0.098 0.000 1.032 10 V CB -0.261 31.316 31.823 -0.409 0.000 1.009 10 V HN 0.540 nan 8.190 nan 0.000 0.477 11 P HA 0.166 nan 4.420 nan 0.000 0.269 11 P C 0.692 178.065 177.300 0.122 0.000 1.209 11 P CA -0.214 62.968 63.100 0.135 0.000 0.776 11 P CB 0.784 32.518 31.700 0.058 0.000 0.876 12 R N 1.632 122.111 120.500 -0.035 0.000 2.133 12 R HA -0.191 4.151 4.340 0.004 0.000 0.247 12 R C 2.356 178.257 176.300 -0.666 0.000 1.151 12 R CA 1.612 57.338 56.100 -0.623 0.000 0.971 12 R CB -0.408 29.621 30.300 -0.452 0.000 0.866 12 R HN 0.484 nan 8.270 nan 0.000 0.447 13 R N 0.755 121.091 120.500 -0.273 0.000 2.148 13 R HA -0.147 4.196 4.340 0.004 0.000 0.227 13 R C 2.008 178.246 176.300 -0.103 0.000 1.103 13 R CA 1.351 57.342 56.100 -0.181 0.000 0.983 13 R CB 0.043 30.287 30.300 -0.093 0.000 0.874 13 R HN 0.300 nan 8.270 nan 0.000 0.451 14 E N -0.145 120.034 120.200 -0.035 0.000 2.107 14 E HA -0.148 4.205 4.350 0.004 0.000 0.191 14 E C 1.188 177.902 176.600 0.190 0.000 0.982 14 E CA 1.143 57.593 56.400 0.083 0.000 0.809 14 E CB -0.040 29.735 29.700 0.125 0.000 0.756 14 E HN 0.543 nan 8.360 nan 0.000 0.459 15 W N 0.241 121.606 121.300 0.108 0.000 3.353 15 W HA 0.323 4.986 4.660 0.004 0.000 0.304 15 W C -0.566 175.993 176.519 0.067 0.000 1.273 15 W CA -0.311 57.108 57.345 0.124 0.000 1.773 15 W CB -0.312 29.274 29.460 0.210 0.000 1.095 15 W HN -0.097 nan 8.180 nan 0.000 0.676 16 R N 0.895 121.346 120.500 -0.082 0.000 3.205 16 R HA -0.134 4.209 4.340 0.004 0.000 0.249 16 R C 0.339 176.469 176.300 -0.283 0.000 0.937 16 R CA 0.616 56.625 56.100 -0.152 0.000 0.641 16 R CB -1.997 28.298 30.300 -0.009 0.000 1.114 16 R HN 0.255 nan 8.270 nan 0.000 0.451 17 A N 1.231 123.590 122.820 -0.768 0.000 2.351 17 A HA 0.482 4.804 4.320 0.004 0.000 0.257 17 A C 0.821 178.179 177.584 -0.376 0.000 1.087 17 A CA -0.436 51.062 52.037 -0.898 0.000 0.798 17 A CB 0.462 18.451 19.000 -1.686 0.000 1.033 17 A HN 0.363 nan 8.150 nan 0.000 0.488 18 L N 1.201 122.313 121.223 -0.186 0.000 2.452 18 L HA 0.369 4.712 4.340 0.004 0.000 0.267 18 L C 1.182 177.988 176.870 -0.106 0.000 1.188 18 L CA -0.323 54.461 54.840 -0.093 0.000 0.821 18 L CB 0.522 42.572 42.059 -0.016 0.000 1.102 18 L HN 0.839 nan 8.230 nan 0.000 0.470 19 A N 2.011 124.786 122.820 -0.075 0.000 2.483 19 A HA 0.212 4.535 4.320 0.004 0.000 0.238 19 A C 0.301 177.865 177.584 -0.033 0.000 1.070 19 A CA 0.017 52.016 52.037 -0.063 0.000 0.770 19 A CB 0.360 19.333 19.000 -0.044 0.000 1.008 19 A HN 0.657 nan 8.150 nan 0.000 0.497 20 S N 0.284 115.966 115.700 -0.030 0.000 2.586 20 S HA 0.282 4.755 4.470 0.004 0.000 0.274 20 S C 0.547 175.146 174.600 -0.001 0.000 1.281 20 S CA -0.312 57.886 58.200 -0.004 0.000 1.035 20 S CB 0.497 63.693 63.200 -0.006 0.000 0.962 20 S HN 0.661 nan 8.310 nan 0.000 0.512 21 E N 1.476 121.683 120.200 0.010 0.000 2.526 21 E HA 0.170 4.523 4.350 0.004 0.000 0.208 21 E C -0.331 176.267 176.600 -0.003 0.000 0.997 21 E CA -0.233 56.170 56.400 0.006 0.000 0.961 21 E CB 0.377 30.087 29.700 0.017 0.000 1.030 21 E HN 0.558 nan 8.360 nan 0.000 0.483 22 c N 1.273 119.869 118.600 -0.008 0.000 2.605 22 c HA 0.332 4.904 4.570 0.004 0.000 0.404 22 c C 1.433 175.511 174.090 -0.020 0.000 1.284 22 c CA -0.544 55.771 56.329 -0.024 0.000 2.199 22 c CB 0.415 42.904 42.510 -0.035 0.000 2.647 22 c HN 0.394 nan 8.230 nan 0.000 0.604 23 R N -0.009 120.477 120.500 -0.024 0.000 2.582 23 R HA 0.111 4.453 4.340 0.004 0.000 0.285 23 R C -0.120 176.171 176.300 -0.015 0.000 0.940 23 R CA -0.103 55.988 56.100 -0.016 0.000 1.072 23 R CB -0.020 30.273 30.300 -0.013 0.000 1.527 23 R HN 0.770 nan 8.270 nan 0.000 0.538 24 E N 2.510 122.695 120.200 -0.026 0.000 2.376 24 E HA 0.094 4.446 4.350 0.004 0.000 0.266 24 E C -0.229 176.366 176.600 -0.009 0.000 1.009 24 E CA 0.399 56.786 56.400 -0.023 0.000 0.902 24 E CB 0.786 30.462 29.700 -0.040 0.000 0.972 24 E HN -0.076 nan 8.360 nan 0.000 0.439 25 R N 2.346 122.848 120.500 0.004 0.000 2.540 25 R HA 0.429 4.771 4.340 0.004 0.000 0.287 25 R C -0.059 176.261 176.300 0.033 0.000 0.980 25 R CA -0.760 55.353 56.100 0.022 0.000 0.966 25 R CB 1.098 31.414 30.300 0.026 0.000 1.106 25 R HN 0.346 nan 8.270 nan 0.000 0.480 26 L N 0.776 122.033 121.223 0.057 0.000 2.421 26 L HA 0.292 4.635 4.340 0.004 0.000 0.263 26 L C 0.257 177.171 176.870 0.073 0.000 1.122 26 L CA -0.243 54.644 54.840 0.078 0.000 0.804 26 L CB 1.455 43.586 42.059 0.119 0.000 1.150 26 L HN 0.548 nan 8.230 nan 0.000 0.457 27 T N 1.933 116.530 114.554 0.071 0.000 2.753 27 T HA 0.314 4.666 4.350 0.004 0.000 0.297 27 T C -0.158 174.579 174.700 0.062 0.000 0.981 27 T CA -0.595 61.539 62.100 0.056 0.000 0.956 27 T CB 0.336 69.230 68.868 0.044 0.000 0.936 27 T HN 0.488 nan 8.240 nan 0.000 0.463 28 R N 3.783 124.314 120.500 0.051 0.000 2.459 28 R HA 0.587 4.930 4.340 0.004 0.000 0.281 28 R C -2.488 173.822 176.300 0.017 0.000 1.050 28 R CA -1.648 54.474 56.100 0.036 0.000 1.055 28 R CB -0.028 30.284 30.300 0.020 0.000 1.045 28 R HN 0.253 nan 8.270 nan 0.000 0.495 29 P HA 0.081 nan 4.420 nan 0.000 0.282 29 P C -0.501 176.820 177.300 0.035 0.000 1.262 29 P CA -0.474 62.629 63.100 0.005 0.000 0.773 29 P CB 1.291 32.986 31.700 -0.008 0.000 0.879 30 V N 4.999 124.950 119.914 0.061 0.000 2.637 30 V HA 0.102 4.225 4.120 0.004 0.000 0.296 30 V C 2.185 178.330 176.094 0.085 0.000 1.046 30 V CA 0.027 62.392 62.300 0.108 0.000 1.066 30 V CB 0.780 32.708 31.823 0.176 0.000 0.968 30 V HN 0.656 nan 8.190 nan 0.000 0.483 31 R N 2.801 123.332 120.500 0.052 0.000 2.112 31 R HA 0.077 4.420 4.340 0.004 0.000 0.216 31 R C -0.214 175.981 176.300 -0.175 0.000 1.080 31 R CA 0.664 56.682 56.100 -0.136 0.000 0.996 31 R CB 0.201 30.262 30.300 -0.398 0.000 0.902 31 R HN 0.680 nan 8.270 nan 0.000 0.449 32 Y N -0.872 119.594 120.300 0.277 0.000 2.487 32 Y HA 0.504 5.056 4.550 0.004 0.000 0.337 32 Y C -0.590 175.480 175.900 0.284 0.000 1.076 32 Y CA -1.106 57.187 58.100 0.322 0.000 1.115 32 Y CB 2.254 40.967 38.460 0.422 0.000 1.235 32 Y HN -0.352 nan 8.280 nan 0.000 0.468 33 V N 2.961 123.149 119.914 0.455 0.000 2.525 33 V HA 0.409 4.532 4.120 0.004 0.000 0.299 33 V C -1.047 175.219 176.094 0.286 0.000 1.034 33 V CA -0.874 61.616 62.300 0.317 0.000 0.863 33 V CB 1.750 33.727 31.823 0.256 0.000 0.999 33 V HN 0.518 nan 8.190 nan 0.000 0.423 34 V N 5.627 125.666 119.914 0.209 0.000 2.370 34 V HA 0.473 4.595 4.120 0.004 0.000 0.283 34 V C -0.100 176.066 176.094 0.122 0.000 1.023 34 V CA -0.662 61.727 62.300 0.149 0.000 0.857 34 V CB 1.858 33.773 31.823 0.153 0.000 0.985 34 V HN 0.586 nan 8.190 nan 0.000 0.443 35 V N 5.119 125.131 119.914 0.162 0.000 2.407 35 V HA 0.632 4.754 4.120 0.004 0.000 0.278 35 V C 0.392 176.593 176.094 0.179 0.000 1.037 35 V CA -0.006 62.405 62.300 0.186 0.000 0.900 35 V CB 1.544 33.481 31.823 0.190 0.000 0.983 35 V HN 1.071 nan 8.190 nan 0.000 0.459 36 S N 3.521 119.332 115.700 0.186 0.000 2.745 36 S HA 0.788 5.260 4.470 0.004 0.000 0.306 36 S C -0.788 174.010 174.600 0.330 0.000 1.137 36 S CA -0.877 57.476 58.200 0.255 0.000 0.900 36 S CB 1.999 65.319 63.200 0.200 0.000 1.176 36 S HN 0.979 nan 8.310 nan 0.000 0.520 37 H N -2.480 116.734 119.070 0.240 0.000 2.821 37 H HA 0.611 5.170 4.556 0.005 0.000 0.373 37 H C 0.605 176.063 175.328 0.217 0.000 1.165 37 H CA -0.548 55.663 56.048 0.272 0.000 1.154 37 H CB 1.645 31.644 29.762 0.394 0.000 1.765 37 H HN 0.670 nan 8.280 nan 0.000 0.549 38 T N -0.471 114.147 114.554 0.107 0.000 3.118 38 T HA 0.158 4.511 4.350 0.004 0.000 0.260 38 T C 1.627 176.252 174.700 -0.124 0.000 1.139 38 T CA 0.365 62.505 62.100 0.067 0.000 1.085 38 T CB -0.323 68.582 68.868 0.061 0.000 0.934 38 T HN 1.188 nan 8.240 nan 0.000 0.518 39 A N 0.001 122.469 122.820 -0.588 0.000 3.420 39 A HA -0.050 4.273 4.320 0.004 0.000 0.269 39 A C 1.166 178.580 177.584 -0.283 0.000 1.122 39 A CA 1.421 53.042 52.037 -0.693 0.000 1.023 39 A CB -2.224 16.531 19.000 -0.409 0.000 1.099 39 A HN 1.154 nan 8.150 nan 0.000 0.860 40 G N -0.731 107.958 108.800 -0.184 0.000 2.782 40 G HA2 0.618 4.580 3.960 0.004 0.000 0.201 40 G HA3 0.618 4.580 3.960 0.004 0.000 0.201 40 G C 0.362 175.183 174.900 -0.132 0.000 1.374 40 G CA 0.561 45.581 45.100 -0.134 0.000 1.039 40 G HN 1.731 nan 8.290 nan 0.000 0.576 41 S N -0.044 115.574 115.700 -0.137 0.000 2.564 41 S HA 0.300 4.772 4.470 0.004 0.000 0.278 41 S C 0.340 174.845 174.600 -0.158 0.000 1.333 41 S CA -0.552 57.532 58.200 -0.194 0.000 1.048 41 S CB 0.390 63.466 63.200 -0.207 0.000 0.900 41 S HN 0.866 nan 8.310 nan 0.000 0.505 42 H N -0.255 118.765 119.070 -0.085 0.000 2.497 42 H HA 0.719 5.278 4.556 0.004 0.000 0.348 42 H C -0.052 175.259 175.328 -0.029 0.000 1.335 42 H CA -0.914 55.111 56.048 -0.039 0.000 1.395 42 H CB 0.645 30.398 29.762 -0.015 0.000 1.658 42 H HN 0.991 nan 8.280 nan 0.000 0.613 43 c N 0.307 119.009 118.600 0.170 0.000 2.985 43 c HA 0.318 4.890 4.570 0.004 0.000 0.332 43 c C -0.395 173.781 174.090 0.144 0.000 1.164 43 c CA -0.671 55.706 56.329 0.081 0.000 1.347 43 c CB 1.482 43.978 42.510 -0.022 0.000 1.764 43 c HN 0.984 nan 8.230 nan 0.000 0.489 44 D N 0.397 120.868 120.400 0.119 0.000 2.650 44 D HA 0.328 4.971 4.640 0.004 0.000 0.265 44 D C 0.118 176.469 176.300 0.085 0.000 1.339 44 D CA 0.213 54.281 54.000 0.113 0.000 0.816 44 D CB 0.229 41.100 40.800 0.120 0.000 1.091 44 D HN 1.076 nan 8.370 nan 0.000 0.483 45 T N -4.216 110.384 114.554 0.077 0.000 2.932 45 T HA 0.450 4.803 4.350 0.004 0.000 0.318 45 T C -2.567 172.189 174.700 0.092 0.000 1.265 45 T CA -1.539 60.605 62.100 0.073 0.000 1.036 45 T CB 2.474 71.375 68.868 0.054 0.000 1.209 45 T HN -0.400 nan 8.240 nan 0.000 0.484 46 P HA 0.014 nan 4.420 nan 0.000 0.218 46 P C 1.648 179.032 177.300 0.140 0.000 1.149 46 P CA 1.529 64.727 63.100 0.162 0.000 0.817 46 P CB -0.216 31.558 31.700 0.123 0.000 0.785 47 A N 0.368 123.241 122.820 0.089 0.000 1.858 47 A HA -0.185 4.138 4.320 0.004 0.000 0.216 47 A C 2.405 180.015 177.584 0.042 0.000 1.190 47 A CA 2.546 54.624 52.037 0.068 0.000 0.617 47 A CB -1.570 17.459 19.000 0.049 0.000 0.827 47 A HN 0.349 nan 8.150 nan 0.000 0.443 48 S N -1.446 114.268 115.700 0.022 0.000 2.406 48 S HA -0.132 4.340 4.470 0.004 0.000 0.228 48 S C 1.856 176.416 174.600 -0.066 0.000 1.020 48 S CA 1.200 59.391 58.200 -0.015 0.000 0.965 48 S CB -1.059 62.133 63.200 -0.012 0.000 0.798 48 S HN 0.532 nan 8.310 nan 0.000 0.488 49 c N 1.788 120.343 118.600 -0.075 0.000 2.464 49 c HA 0.392 4.965 4.570 0.004 0.000 0.278 49 c C 3.218 177.006 174.090 -0.503 0.000 1.375 49 c CA 0.309 56.474 56.329 -0.273 0.000 1.761 49 c CB -1.511 40.886 42.510 -0.189 0.000 1.944 49 c HN 0.759 nan 8.230 nan 0.000 0.509 50 A N 0.039 122.756 122.820 -0.172 0.000 1.898 50 A HA -0.229 4.093 4.320 0.004 0.000 0.216 50 A C 2.075 179.646 177.584 -0.021 0.000 1.181 50 A CA 2.011 54.041 52.037 -0.012 0.000 0.620 50 A CB -0.616 18.513 19.000 0.214 0.000 0.819 50 A HN 0.552 nan 8.150 nan 0.000 0.442 51 Q N -0.719 119.067 119.800 -0.024 0.000 2.079 51 Q HA -0.189 4.153 4.340 0.004 0.000 0.200 51 Q C 2.169 178.126 176.000 -0.071 0.000 0.974 51 Q CA 2.128 57.927 55.803 -0.007 0.000 0.840 51 Q CB -0.362 28.372 28.738 -0.008 0.000 0.898 51 Q HN 0.607 nan 8.270 nan 0.000 0.430 52 Q N -0.229 119.478 119.800 -0.154 0.000 2.084 52 Q HA -0.059 4.284 4.340 0.004 0.000 0.202 52 Q C 1.834 177.682 176.000 -0.253 0.000 0.978 52 Q CA 2.093 57.785 55.803 -0.185 0.000 0.844 52 Q CB -0.754 27.860 28.738 -0.207 0.000 0.898 52 Q HN 0.445 nan 8.270 nan 0.000 0.426 53 A N 0.053 122.606 122.820 -0.445 0.000 1.902 53 A HA -0.259 4.063 4.320 0.004 0.000 0.217 53 A C 2.082 179.458 177.584 -0.347 0.000 1.181 53 A CA 1.737 53.372 52.037 -0.670 0.000 0.623 53 A CB -0.727 17.463 19.000 -1.350 0.000 0.818 53 A HN 0.586 nan 8.150 nan 0.000 0.443 54 Q N -0.360 119.431 119.800 -0.015 0.000 2.084 54 Q HA -0.212 4.131 4.340 0.004 0.000 0.202 54 Q C 1.767 177.834 176.000 0.111 0.000 0.978 54 Q CA 1.797 57.754 55.803 0.256 0.000 0.844 54 Q CB -0.132 28.744 28.738 0.230 0.000 0.898 54 Q HN 0.675 nan 8.270 nan 0.000 0.426 55 N N -0.385 118.324 118.700 0.014 0.000 2.142 55 N HA -0.132 4.610 4.740 0.004 0.000 0.186 55 N C 1.784 177.297 175.510 0.005 0.000 1.023 55 N CA 1.276 54.327 53.050 0.002 0.000 0.852 55 N CB -0.399 38.066 38.487 -0.037 0.000 0.998 55 N HN 0.088 nan 8.380 nan 0.000 0.424 56 V N 1.571 121.455 119.914 -0.050 0.000 2.295 56 V HA -0.219 3.904 4.120 0.004 0.000 0.246 56 V C 2.567 178.548 176.094 -0.188 0.000 1.049 56 V CA 1.624 63.871 62.300 -0.088 0.000 1.024 56 V CB -0.590 31.165 31.823 -0.114 0.000 0.648 56 V HN 0.396 nan 8.190 nan 0.000 0.447 57 Q N -0.424 119.342 119.800 -0.058 0.000 2.124 57 Q HA -0.221 4.121 4.340 0.004 0.000 0.202 57 Q C 2.467 178.517 176.000 0.084 0.000 0.977 57 Q CA 1.987 57.822 55.803 0.052 0.000 0.850 57 Q CB -0.201 28.732 28.738 0.325 0.000 0.901 57 Q HN 0.598 nan 8.270 nan 0.000 0.429 58 S N -0.466 115.294 115.700 0.099 0.000 2.370 58 S HA -0.203 4.270 4.470 0.004 0.000 0.226 58 S C 1.779 176.458 174.600 0.132 0.000 1.033 58 S CA 1.288 59.549 58.200 0.102 0.000 1.011 58 S CB -0.560 62.691 63.200 0.084 0.000 0.852 58 S HN 0.664 nan 8.310 nan 0.000 0.457 59 Y N 1.972 122.261 120.300 -0.020 0.000 2.145 59 Y HA -0.151 4.402 4.550 0.004 0.000 0.286 59 Y C 2.084 177.998 175.900 0.023 0.000 1.145 59 Y CA 2.159 60.257 58.100 -0.004 0.000 1.148 59 Y CB -1.286 37.180 38.460 0.010 0.000 0.981 59 Y HN 0.560 nan 8.280 nan 0.000 0.507 60 H N -1.779 117.123 119.070 -0.280 0.000 2.357 60 H HA -0.094 4.465 4.556 0.004 0.000 0.301 60 H C 2.265 177.435 175.328 -0.265 0.000 1.082 60 H CA 1.274 57.019 56.048 -0.505 0.000 1.342 60 H CB 0.083 29.741 29.762 -0.173 0.000 1.389 60 H HN 0.254 nan 8.280 nan 0.000 0.511 61 V N 0.398 120.362 119.914 0.082 0.000 2.446 61 V HA -0.124 3.998 4.120 0.004 0.000 0.244 61 V C 2.258 178.373 176.094 0.034 0.000 1.039 61 V CA 1.379 63.732 62.300 0.088 0.000 1.045 61 V CB -0.139 31.749 31.823 0.109 0.000 0.681 61 V HN 0.155 nan 8.190 nan 0.000 0.459 62 R N 0.389 120.908 120.500 0.033 0.000 2.080 62 R HA 0.071 4.414 4.340 0.004 0.000 0.222 62 R C 1.982 178.288 176.300 0.010 0.000 1.107 62 R CA 1.591 57.708 56.100 0.029 0.000 0.980 62 R CB -0.403 29.924 30.300 0.046 0.000 0.879 62 R HN 0.662 nan 8.270 nan 0.000 0.439 63 N N -0.799 117.906 118.700 0.009 0.000 2.349 63 N HA 0.063 4.805 4.740 0.004 0.000 0.180 63 N C 1.186 176.626 175.510 -0.116 0.000 1.024 63 N CA 0.537 53.593 53.050 0.010 0.000 0.869 63 N CB 0.190 38.782 38.487 0.174 0.000 1.022 63 N HN 0.012 nan 8.380 nan 0.000 0.433 64 L N 0.044 121.074 121.223 -0.323 0.000 2.418 64 L HA 0.189 4.531 4.340 0.004 0.000 0.218 64 L C 0.980 177.640 176.870 -0.350 0.000 1.125 64 L CA 0.302 54.819 54.840 -0.538 0.000 0.835 64 L CB -0.408 40.906 42.059 -1.242 0.000 0.953 64 L HN 0.317 nan 8.230 nan 0.000 0.454 65 G N -0.900 107.800 108.800 -0.168 0.000 2.176 65 G HA2 -0.238 3.724 3.960 0.004 0.000 0.252 65 G HA3 -0.238 3.724 3.960 0.004 0.000 0.252 65 G C -0.210 174.778 174.900 0.147 0.000 1.024 65 G CA -0.323 44.775 45.100 -0.003 0.000 0.755 65 G HN 0.145 nan 8.290 nan 0.000 0.507 66 W N -0.878 120.398 121.300 -0.040 0.000 2.253 66 W HA 0.529 5.192 4.660 0.004 0.000 0.348 66 W C 2.018 178.526 176.519 -0.018 0.000 1.229 66 W CA -1.025 56.294 57.345 -0.045 0.000 1.335 66 W CB -0.011 29.403 29.460 -0.076 0.000 1.165 66 W HN 0.539 nan 8.180 nan 0.000 0.631 67 c N -1.201 117.515 118.600 0.193 0.000 2.432 67 c HA 0.012 4.585 4.570 0.004 0.000 0.282 67 c C 0.358 174.510 174.090 0.103 0.000 1.388 67 c CA 0.899 57.283 56.329 0.092 0.000 1.777 67 c CB -1.183 41.336 42.510 0.015 0.000 1.882 67 c HN 0.594 nan 8.230 nan 0.000 0.520 68 D N -2.224 118.274 120.400 0.164 0.000 2.808 68 D HA 0.226 4.868 4.640 0.004 0.000 0.294 68 D C -1.010 175.457 176.300 0.277 0.000 1.278 68 D CA -0.357 53.744 54.000 0.169 0.000 0.756 68 D CB 1.237 42.094 40.800 0.095 0.000 1.271 68 D HN 0.066 nan 8.370 nan 0.000 0.425 69 V N 1.278 121.354 119.914 0.270 0.000 2.814 69 V HA 0.383 4.506 4.120 0.004 0.000 0.307 69 V C 1.585 177.864 176.094 0.307 0.000 1.089 69 V CA 1.552 64.040 62.300 0.314 0.000 1.212 69 V CB 1.063 33.017 31.823 0.219 0.000 0.912 69 V HN 0.715 nan 8.190 nan 0.000 0.497 70 G N 5.152 114.212 108.800 0.434 0.000 2.484 70 G HA2 -0.092 3.871 3.960 0.004 0.000 0.218 70 G HA3 -0.092 3.871 3.960 0.004 0.000 0.218 70 G C 0.321 175.169 174.900 -0.086 0.000 1.130 70 G CA 0.217 45.315 45.100 -0.003 0.000 0.784 70 G HN 0.725 nan 8.290 nan 0.000 0.543 71 Y N -0.105 120.332 120.300 0.228 0.000 2.301 71 Y HA 0.281 4.833 4.550 0.004 0.000 0.325 71 Y C 1.359 177.209 175.900 -0.083 0.000 1.203 71 Y CA -0.698 57.437 58.100 0.058 0.000 1.255 71 Y CB 0.954 39.434 38.460 0.034 0.000 1.232 71 Y HN -0.085 nan 8.280 nan 0.000 0.501 72 N N 0.756 119.421 118.700 -0.059 0.000 2.250 72 N HA 0.054 4.797 4.740 0.004 0.000 0.181 72 N C -1.142 173.838 175.510 -0.882 0.000 1.017 72 N CA 0.957 53.749 53.050 -0.431 0.000 0.866 72 N CB 0.164 38.434 38.487 -0.362 0.000 0.985 72 N HN 0.394 nan 8.380 nan 0.000 0.429 73 F N -0.828 119.059 119.950 -0.105 0.000 2.654 73 F HA 0.473 5.002 4.527 0.004 0.000 0.308 73 F C -1.188 174.528 175.800 -0.141 0.000 1.108 73 F CA -1.099 56.810 58.000 -0.151 0.000 0.957 73 F CB 1.397 40.224 39.000 -0.288 0.000 1.309 73 F HN -0.332 nan 8.300 nan 0.000 0.446 74 L N 3.726 124.983 121.223 0.057 0.000 2.346 74 L HA 0.604 4.947 4.340 0.004 0.000 0.274 74 L C -0.894 175.928 176.870 -0.081 0.000 1.007 74 L CA -0.552 54.232 54.840 -0.094 0.000 0.818 74 L CB 1.664 43.630 42.059 -0.156 0.000 1.284 74 L HN 0.314 nan 8.230 nan 0.000 0.424 75 I N 1.634 122.058 120.570 -0.243 0.000 2.378 75 I HA 0.521 4.694 4.170 0.004 0.000 0.291 75 I C 0.626 176.693 176.117 -0.083 0.000 0.992 75 I CA -0.310 60.822 61.300 -0.279 0.000 1.154 75 I CB 1.212 38.701 38.000 -0.852 0.000 1.315 75 I HN 0.638 nan 8.210 nan 0.000 0.448 76 G N 4.165 113.013 108.800 0.079 0.000 2.437 76 G HA2 0.367 4.329 3.960 0.004 0.000 0.319 76 G HA3 0.367 4.329 3.960 0.004 0.000 0.319 76 G C 0.403 175.388 174.900 0.140 0.000 1.158 76 G CA -0.346 44.830 45.100 0.125 0.000 0.899 76 G HN 0.687 nan 8.290 nan 0.000 0.502 77 E N 0.203 120.501 120.200 0.164 0.000 2.511 77 E HA -0.088 4.264 4.350 0.004 0.000 0.196 77 E C 0.789 177.463 176.600 0.123 0.000 1.066 77 E CA 0.492 56.988 56.400 0.160 0.000 0.871 77 E CB 0.332 30.135 29.700 0.171 0.000 0.863 77 E HN 0.666 nan 8.360 nan 0.000 0.520 78 D N -0.299 120.176 120.400 0.125 0.000 2.340 78 D HA 0.007 4.649 4.640 0.004 0.000 0.220 78 D C 1.297 177.647 176.300 0.083 0.000 1.039 78 D CA 0.574 54.638 54.000 0.107 0.000 0.866 78 D CB 0.063 40.942 40.800 0.132 0.000 0.913 78 D HN 0.147 nan 8.370 nan 0.000 0.523 79 G N 0.156 109.003 108.800 0.078 0.000 2.148 79 G HA2 -0.251 3.712 3.960 0.004 0.000 0.254 79 G HA3 -0.251 3.712 3.960 0.004 0.000 0.254 79 G C -0.038 174.864 174.900 0.003 0.000 0.981 79 G CA 0.429 45.553 45.100 0.040 0.000 0.670 79 G HN 0.414 nan 8.290 nan 0.000 0.528 80 L N -0.107 121.126 121.223 0.017 0.000 2.330 80 L HA 0.736 5.079 4.340 0.004 0.000 0.271 80 L C 0.404 177.182 176.870 -0.153 0.000 1.013 80 L CA -1.384 53.393 54.840 -0.105 0.000 0.816 80 L CB 2.059 44.004 42.059 -0.190 0.000 1.287 80 L HN -0.089 nan 8.230 nan 0.000 0.435 81 V N 1.366 121.111 119.914 -0.281 0.000 2.472 81 V HA 0.332 4.454 4.120 0.004 0.000 0.290 81 V C -0.952 174.913 176.094 -0.382 0.000 1.037 81 V CA -0.498 61.667 62.300 -0.225 0.000 0.908 81 V CB 1.389 33.079 31.823 -0.220 0.000 0.985 81 V HN 0.373 nan 8.190 nan 0.000 0.454 82 Y N 1.851 122.108 120.300 -0.071 0.000 2.341 82 Y HA 0.365 4.917 4.550 0.004 0.000 0.337 82 Y C 0.524 176.484 175.900 0.101 0.000 1.014 82 Y CA -0.783 57.269 58.100 -0.080 0.000 1.111 82 Y CB 1.234 39.427 38.460 -0.445 0.000 1.194 82 Y HN 0.654 nan 8.280 nan 0.000 0.462 83 E N 2.188 122.617 120.200 0.381 0.000 2.351 83 E HA 0.285 4.637 4.350 0.004 0.000 0.266 83 E C 0.183 176.996 176.600 0.354 0.000 1.031 83 E CA 0.148 56.754 56.400 0.344 0.000 0.911 83 E CB 0.522 30.401 29.700 0.298 0.000 0.986 83 E HN 0.956 nan 8.360 nan 0.000 0.446 84 G N 4.047 112.830 108.800 -0.028 0.000 3.441 84 G HA2 0.035 3.997 3.960 0.004 0.000 0.195 84 G HA3 0.035 3.997 3.960 0.004 0.000 0.195 84 G C 0.664 175.512 174.900 -0.087 0.000 1.633 84 G CA -0.369 44.763 45.100 0.054 0.000 0.895 84 G HN 0.562 nan 8.290 nan 0.000 0.654 85 R N 0.401 120.797 120.500 -0.174 0.000 2.235 85 R HA 0.214 4.556 4.340 0.004 0.000 0.213 85 R C 1.397 177.526 176.300 -0.284 0.000 1.059 85 R CA 0.660 56.667 56.100 -0.156 0.000 0.997 85 R CB -0.396 29.846 30.300 -0.096 0.000 0.884 85 R HN 0.797 nan 8.270 nan 0.000 0.462 86 G N 0.215 108.612 108.800 -0.672 0.000 2.681 86 G HA2 -0.293 3.669 3.960 0.004 0.000 0.220 86 G HA3 -0.293 3.669 3.960 0.004 0.000 0.220 86 G C 0.040 174.642 174.900 -0.497 0.000 1.353 86 G CA -0.075 44.535 45.100 -0.817 0.000 0.872 86 G HN 0.412 nan 8.290 nan 0.000 0.557 87 W N 0.205 121.538 121.300 0.056 0.000 2.584 87 W HA 0.138 4.800 4.660 0.004 0.000 0.264 87 W C 2.354 178.914 176.519 0.068 0.000 1.264 87 W CA 0.617 58.050 57.345 0.146 0.000 1.306 87 W CB 0.033 29.602 29.460 0.183 0.000 1.110 87 W HN 0.444 nan 8.180 nan 0.000 0.606 88 N N -0.258 118.587 118.700 0.241 0.000 2.282 88 N HA 0.078 4.821 4.740 0.004 0.000 0.185 88 N C 0.161 175.722 175.510 0.084 0.000 1.099 88 N CA 0.616 53.758 53.050 0.153 0.000 0.878 88 N CB 0.781 39.345 38.487 0.128 0.000 0.993 88 N HN -0.027 nan 8.380 nan 0.000 0.481 89 I N 1.475 122.073 120.570 0.047 0.000 2.404 89 I HA 0.194 4.366 4.170 0.004 0.000 0.293 89 I C 0.612 176.737 176.117 0.015 0.000 0.992 89 I CA -0.844 60.465 61.300 0.015 0.000 1.149 89 I CB 1.989 39.980 38.000 -0.015 0.000 1.315 89 I HN -0.176 nan 8.210 nan 0.000 0.446 90 K N 3.753 124.158 120.400 0.008 0.000 2.451 90 K HA 0.295 4.618 4.320 0.004 0.000 0.280 90 K C 0.420 177.005 176.600 -0.025 0.000 1.020 90 K CA 0.015 56.307 56.287 0.007 0.000 1.008 90 K CB 0.710 33.196 32.500 -0.024 0.000 0.917 90 K HN 0.882 nan 8.250 nan 0.000 0.478 91 G N 1.662 110.482 108.800 0.035 0.000 2.537 91 G HA2 0.543 4.505 3.960 0.004 0.000 0.297 91 G HA3 0.543 4.505 3.960 0.004 0.000 0.297 91 G C -1.026 173.758 174.900 -0.195 0.000 1.310 91 G CA -0.530 44.594 45.100 0.040 0.000 1.027 91 G HN 0.689 nan 8.290 nan 0.000 0.505 92 A N -0.479 122.169 122.820 -0.286 0.000 3.159 92 A HA 0.592 4.914 4.320 0.004 0.000 0.330 92 A C 0.005 177.342 177.584 -0.412 0.000 1.032 92 A CA -0.253 51.430 52.037 -0.590 0.000 0.841 92 A CB -0.198 18.095 19.000 -1.178 0.000 1.093 92 A HN 0.982 nan 8.150 nan 0.000 0.478 93 H N -2.916 116.063 119.070 -0.152 0.000 3.680 93 H HA 0.589 5.148 4.556 0.004 0.000 0.260 93 H C 0.530 175.829 175.328 -0.048 0.000 1.183 93 H CA 0.665 56.679 56.048 -0.057 0.000 1.159 93 H CB 0.530 30.322 29.762 0.050 0.000 1.567 93 H HN 0.470 nan 8.280 nan 0.000 0.648 94 A N 0.610 123.269 122.820 -0.269 0.000 2.674 94 A HA 0.688 5.010 4.320 0.004 0.000 0.274 94 A C 1.053 178.702 177.584 0.107 0.000 1.065 94 A CA 0.182 52.240 52.037 0.035 0.000 0.978 94 A CB -0.223 18.859 19.000 0.137 0.000 1.242 94 A HN 1.029 nan 8.150 nan 0.000 0.583 95 G N 0.391 109.195 108.800 0.007 0.000 2.757 95 G HA2 -0.092 3.871 3.960 0.004 0.000 0.638 95 G HA3 -0.092 3.871 3.960 0.004 0.000 0.638 95 G C -1.646 173.252 174.900 -0.004 0.000 1.344 95 G CA -0.158 44.962 45.100 0.034 0.000 0.855 95 G HN 0.150 nan 8.290 nan 0.000 0.537 96 P HA 0.027 nan 4.420 nan 0.000 0.225 96 P C 1.559 178.813 177.300 -0.077 0.000 1.156 96 P CA 1.921 64.988 63.100 -0.056 0.000 0.787 96 P CB 0.088 31.760 31.700 -0.046 0.000 0.802 97 T N -1.707 112.801 114.554 -0.076 0.000 2.937 97 T HA -0.037 4.316 4.350 0.004 0.000 0.260 97 T C 1.246 175.710 174.700 -0.393 0.000 1.051 97 T CA 1.109 63.059 62.100 -0.250 0.000 1.141 97 T CB -0.535 68.148 68.868 -0.309 0.000 0.879 97 T HN 0.176 nan 8.240 nan 0.000 0.459 98 W N 1.610 122.870 121.300 -0.066 0.000 2.704 98 W HA 0.256 4.917 4.660 0.003 0.000 0.266 98 W C 1.986 178.477 176.519 -0.045 0.000 1.266 98 W CA -0.462 56.849 57.345 -0.057 0.000 1.377 98 W CB -0.136 29.301 29.460 -0.039 0.000 1.082 98 W HN 0.109 nan 8.180 nan 0.000 0.608 99 N N 0.405 119.121 118.700 0.028 0.000 2.396 99 N HA -0.051 4.692 4.740 0.004 0.000 0.180 99 N C -1.337 174.186 175.510 0.022 0.000 1.028 99 N CA 0.795 53.806 53.050 -0.065 0.000 0.893 99 N CB -1.562 36.782 38.487 -0.237 0.000 0.967 99 N HN 0.091 nan 8.380 nan 0.000 0.440 100 P HA -0.052 nan 4.420 nan 0.000 0.216 100 P C 1.425 178.771 177.300 0.076 0.000 1.153 100 P CA 1.092 64.198 63.100 0.011 0.000 0.848 100 P CB -0.006 31.673 31.700 -0.035 0.000 0.787 101 I N -4.969 115.669 120.570 0.113 0.000 3.914 101 I HA 0.314 4.487 4.170 0.004 0.000 0.333 101 I C 0.122 176.472 176.117 0.389 0.000 1.449 101 I CA -0.354 61.076 61.300 0.216 0.000 1.135 101 I CB -0.020 38.090 38.000 0.183 0.000 1.073 101 I HN -0.151 nan 8.210 nan 0.000 0.401 102 S N 0.457 116.381 115.700 0.373 0.000 2.651 102 S HA 0.669 5.142 4.470 0.004 0.000 0.279 102 S C -0.884 173.942 174.600 0.378 0.000 1.148 102 S CA -0.818 57.651 58.200 0.449 0.000 0.837 102 S CB 2.498 66.028 63.200 0.550 0.000 1.138 102 S HN 0.098 nan 8.310 nan 0.000 0.478 103 I N 1.522 122.285 120.570 0.321 0.000 2.378 103 I HA 0.491 4.663 4.170 0.004 0.000 0.291 103 I C 0.616 176.753 176.117 0.033 0.000 0.992 103 I CA -0.225 61.209 61.300 0.223 0.000 1.154 103 I CB 1.122 39.293 38.000 0.286 0.000 1.315 103 I HN 1.018 nan 8.210 nan 0.000 0.448 104 G N 7.586 116.184 108.800 -0.337 0.000 2.384 104 G HA2 0.640 4.603 3.960 0.004 0.000 0.316 104 G HA3 0.640 4.603 3.960 0.004 0.000 0.316 104 G C -0.492 174.271 174.900 -0.229 0.000 1.160 104 G CA -0.405 44.235 45.100 -0.766 0.000 0.936 104 G HN 0.617 nan 8.290 nan 0.000 0.455 105 I N 0.113 120.637 120.570 -0.076 0.000 2.441 105 I HA 0.808 4.981 4.170 0.004 0.000 0.295 105 I C -0.477 175.586 176.117 -0.090 0.000 0.994 105 I CA -0.804 60.475 61.300 -0.034 0.000 1.144 105 I CB 2.550 40.548 38.000 -0.003 0.000 1.314 105 I HN 0.308 nan 8.210 nan 0.000 0.445 106 S N 5.375 120.921 115.700 -0.256 0.000 2.561 106 S HA 0.632 5.105 4.470 0.004 0.000 0.303 106 S C -0.924 173.567 174.600 -0.182 0.000 1.110 106 S CA -0.463 57.547 58.200 -0.317 0.000 1.034 106 S CB 0.720 63.231 63.200 -1.148 0.000 1.010 106 S HN 0.458 nan 8.310 nan 0.000 0.482 107 F N 4.028 123.948 119.950 -0.050 0.000 2.438 107 F HA 0.383 4.912 4.527 0.004 0.000 0.356 107 F C 0.945 176.849 175.800 0.172 0.000 1.099 107 F CA -0.362 57.660 58.000 0.037 0.000 1.185 107 F CB 0.797 39.739 39.000 -0.097 0.000 1.115 107 F HN 0.376 nan 8.300 nan 0.000 0.526 108 M N 4.154 123.900 119.600 0.244 0.000 2.341 108 M HA 0.444 4.926 4.480 0.004 0.000 0.336 108 M C 0.543 176.995 176.300 0.253 0.000 1.489 108 M CA 0.218 55.609 55.300 0.153 0.000 1.278 108 M CB -0.278 32.315 32.600 -0.012 0.000 1.657 108 M HN 0.862 nan 8.290 nan 0.000 0.455 109 G N 2.409 111.293 108.800 0.141 0.000 2.350 109 G HA2 -0.057 3.906 3.960 0.004 0.000 0.282 109 G HA3 -0.057 3.906 3.960 0.004 0.000 0.282 109 G C -1.991 172.717 174.900 -0.320 0.000 1.314 109 G CA -0.897 44.157 45.100 -0.077 0.000 0.915 109 G HN 0.573 nan 8.290 nan 0.000 0.499 110 N N -0.194 118.195 118.700 -0.518 0.000 2.442 110 N HA 0.463 5.206 4.740 0.004 0.000 0.274 110 N C -1.011 174.242 175.510 -0.427 0.000 1.002 110 N CA -0.493 52.347 53.050 -0.350 0.000 0.910 110 N CB 1.277 39.648 38.487 -0.194 0.000 1.244 110 N HN 0.470 nan 8.380 nan 0.000 0.492 111 Y N 2.795 123.333 120.300 0.398 0.000 2.756 111 Y HA 0.236 4.789 4.550 0.004 0.000 0.300 111 Y C 1.675 177.601 175.900 0.043 0.000 1.113 111 Y CA -0.449 57.728 58.100 0.129 0.000 1.291 111 Y CB 0.402 38.873 38.460 0.019 0.000 1.175 111 Y HN 0.428 nan 8.280 nan 0.000 0.534 112 M N 0.175 119.851 119.600 0.128 0.000 2.123 112 M HA -0.087 4.395 4.480 0.004 0.000 0.263 112 M C 0.863 177.186 176.300 0.039 0.000 1.069 112 M CA 1.467 56.806 55.300 0.066 0.000 1.133 112 M CB -0.413 32.229 32.600 0.070 0.000 1.356 112 M HN 0.316 nan 8.290 nan 0.000 0.415 113 N N 0.139 118.855 118.700 0.026 0.000 2.238 113 N HA 0.159 4.902 4.740 0.004 0.000 0.222 113 N C -0.293 175.226 175.510 0.014 0.000 1.133 113 N CA 0.105 53.163 53.050 0.013 0.000 0.854 113 N CB 1.191 39.680 38.487 0.003 0.000 1.041 113 N HN 0.257 nan 8.380 nan 0.000 0.510 114 R N 0.272 120.798 120.500 0.042 0.000 2.643 114 R HA 0.346 4.689 4.340 0.004 0.000 0.269 114 R C -1.104 175.308 176.300 0.187 0.000 1.037 114 R CA -0.616 55.523 56.100 0.066 0.000 0.894 114 R CB 2.436 32.723 30.300 -0.022 0.000 1.238 114 R HN -0.096 nan 8.270 nan 0.000 0.459 115 V N 0.255 120.253 119.914 0.141 0.000 2.713 115 V HA 0.686 4.809 4.120 0.004 0.000 0.307 115 V C -2.257 173.913 176.094 0.127 0.000 1.052 115 V CA -2.116 60.236 62.300 0.088 0.000 0.967 115 V CB 1.372 33.191 31.823 -0.007 0.000 1.019 115 V HN 0.652 nan 8.190 nan 0.000 0.459 116 P HA 0.333 nan 4.420 nan 0.000 0.274 116 P C -2.683 174.637 177.300 0.034 0.000 1.237 116 P CA -1.448 61.630 63.100 -0.037 0.000 0.793 116 P CB 0.106 31.580 31.700 -0.376 0.000 0.977 117 P HA 0.134 nan 4.420 nan 0.000 0.272 117 P C -2.047 175.292 177.300 0.065 0.000 1.230 117 P CA -1.418 61.719 63.100 0.061 0.000 0.788 117 P CB -0.577 31.161 31.700 0.063 0.000 0.949 118 P HA -0.178 nan 4.420 nan 0.000 0.216 118 P C 1.583 178.917 177.300 0.057 0.000 1.150 118 P CA 1.891 65.021 63.100 0.050 0.000 0.843 118 P CB -0.213 31.508 31.700 0.034 0.000 0.787 119 R N -0.731 119.801 120.500 0.054 0.000 2.148 119 R HA 0.081 4.423 4.340 0.004 0.000 0.227 119 R C 2.018 178.355 176.300 0.062 0.000 1.103 119 R CA 1.404 57.532 56.100 0.047 0.000 0.983 119 R CB -1.204 29.120 30.300 0.041 0.000 0.874 119 R HN 0.054 nan 8.270 nan 0.000 0.451 120 A N 1.872 124.755 122.820 0.105 0.000 1.898 120 A HA 0.074 4.396 4.320 0.004 0.000 0.214 120 A C 2.239 179.959 177.584 0.228 0.000 1.183 120 A CA 0.645 52.772 52.037 0.150 0.000 0.622 120 A CB -0.326 18.818 19.000 0.239 0.000 0.824 120 A HN 0.250 nan 8.150 nan 0.000 0.444 121 L N -0.885 120.487 121.223 0.248 0.000 2.056 121 L HA -0.166 4.177 4.340 0.004 0.000 0.207 121 L C 2.851 179.794 176.870 0.122 0.000 1.078 121 L CA 1.254 56.263 54.840 0.281 0.000 0.749 121 L CB -0.466 41.716 42.059 0.204 0.000 0.901 121 L HN 0.346 nan 8.230 nan 0.000 0.433 122 R N -0.093 120.439 120.500 0.054 0.000 2.081 122 R HA -0.135 4.208 4.340 0.004 0.000 0.235 122 R C 2.441 178.721 176.300 -0.033 0.000 1.131 122 R CA 1.299 57.394 56.100 -0.008 0.000 0.960 122 R CB -0.491 29.805 30.300 -0.007 0.000 0.856 122 R HN 0.354 nan 8.270 nan 0.000 0.436 123 A N 1.380 124.186 122.820 -0.023 0.000 1.883 123 A HA -0.158 4.165 4.320 0.004 0.000 0.217 123 A C 2.388 179.906 177.584 -0.110 0.000 1.186 123 A CA 1.838 53.832 52.037 -0.071 0.000 0.624 123 A CB -0.654 18.300 19.000 -0.077 0.000 0.822 123 A HN 0.407 nan 8.150 nan 0.000 0.444 124 A N -1.198 121.571 122.820 -0.086 0.000 1.877 124 A HA -0.177 4.145 4.320 0.004 0.000 0.216 124 A C 2.155 179.684 177.584 -0.093 0.000 1.186 124 A CA 1.639 53.624 52.037 -0.086 0.000 0.620 124 A CB -0.535 18.539 19.000 0.122 0.000 0.822 124 A HN 0.516 nan 8.150 nan 0.000 0.443 125 Q N -0.363 119.356 119.800 -0.135 0.000 2.061 125 Q HA -0.229 4.114 4.340 0.004 0.000 0.204 125 Q C 1.963 177.878 176.000 -0.141 0.000 0.984 125 Q CA 1.925 57.594 55.803 -0.225 0.000 0.846 125 Q CB -0.706 27.860 28.738 -0.288 0.000 0.902 125 Q HN 0.802 nan 8.270 nan 0.000 0.421 126 N N 0.597 119.230 118.700 -0.112 0.000 2.149 126 N HA -0.174 4.568 4.740 0.004 0.000 0.188 126 N C 1.670 177.126 175.510 -0.090 0.000 1.019 126 N CA 0.724 53.720 53.050 -0.089 0.000 0.857 126 N CB -0.168 38.273 38.487 -0.077 0.000 0.997 126 N HN 0.138 nan 8.380 nan 0.000 0.426 127 L N 0.320 121.472 121.223 -0.119 0.000 2.056 127 L HA 0.009 4.352 4.340 0.004 0.000 0.207 127 L C 1.797 178.649 176.870 -0.029 0.000 1.078 127 L CA 1.486 56.247 54.840 -0.132 0.000 0.749 127 L CB -0.524 41.361 42.059 -0.291 0.000 0.901 127 L HN 0.272 nan 8.230 nan 0.000 0.433 128 L N -0.587 120.583 121.223 -0.088 0.000 2.056 128 L HA -0.118 4.224 4.340 0.004 0.000 0.207 128 L C 2.712 179.475 176.870 -0.179 0.000 1.078 128 L CA 1.041 55.779 54.840 -0.169 0.000 0.749 128 L CB -1.094 40.811 42.059 -0.257 0.000 0.901 128 L HN 0.376 nan 8.230 nan 0.000 0.433 129 A N -0.470 122.291 122.820 -0.098 0.000 1.902 129 A HA -0.287 4.035 4.320 0.004 0.000 0.217 129 A C 2.538 180.060 177.584 -0.103 0.000 1.181 129 A CA 1.790 53.787 52.037 -0.067 0.000 0.623 129 A CB -1.303 17.670 19.000 -0.046 0.000 0.818 129 A HN 0.597 nan 8.150 nan 0.000 0.443 130 c N -0.334 118.213 118.600 -0.089 0.000 2.398 130 c HA -0.077 4.495 4.570 0.004 0.000 0.276 130 c C 2.913 176.847 174.090 -0.260 0.000 1.222 130 c CA 1.493 57.764 56.329 -0.098 0.000 1.746 130 c CB -1.634 40.873 42.510 -0.006 0.000 2.039 130 c HN 0.606 nan 8.230 nan 0.000 0.470 131 G N -0.245 108.280 108.800 -0.459 0.000 2.422 131 G HA2 -0.117 3.845 3.960 0.004 0.000 0.218 131 G HA3 -0.117 3.845 3.960 0.004 0.000 0.218 131 G C 1.724 176.272 174.900 -0.586 0.000 1.146 131 G CA 1.265 45.736 45.100 -1.049 0.000 0.769 131 G HN 0.492 nan 8.290 nan 0.000 0.547 132 V N 1.546 121.265 119.914 -0.326 0.000 2.295 132 V HA -0.123 4.000 4.120 0.004 0.000 0.246 132 V C 3.338 179.335 176.094 -0.162 0.000 1.049 132 V CA 1.974 64.173 62.300 -0.169 0.000 1.024 132 V CB -0.874 30.932 31.823 -0.027 0.000 0.648 132 V HN 0.466 nan 8.190 nan 0.000 0.447 133 A N -0.247 122.478 122.820 -0.158 0.000 1.940 133 A HA -0.173 4.149 4.320 0.004 0.000 0.219 133 A C 2.124 179.617 177.584 -0.152 0.000 1.176 133 A CA 1.837 53.799 52.037 -0.125 0.000 0.631 133 A CB -0.548 18.390 19.000 -0.102 0.000 0.814 133 A HN 0.543 nan 8.150 nan 0.000 0.446 134 L N -1.625 119.453 121.223 -0.242 0.000 2.492 134 L HA 0.161 4.503 4.340 0.004 0.000 0.223 134 L C 1.785 178.519 176.870 -0.227 0.000 1.132 134 L CA 0.553 55.243 54.840 -0.250 0.000 0.850 134 L CB -0.274 41.555 42.059 -0.384 0.000 0.966 134 L HN 0.604 nan 8.230 nan 0.000 0.454 135 G N -0.509 108.157 108.800 -0.222 0.000 2.157 135 G HA2 -0.338 3.625 3.960 0.004 0.000 0.248 135 G HA3 -0.338 3.625 3.960 0.004 0.000 0.248 135 G C 1.018 175.808 174.900 -0.183 0.000 0.979 135 G CA 0.475 45.481 45.100 -0.157 0.000 0.650 135 G HN 0.414 nan 8.290 nan 0.000 0.529 136 A N -0.784 121.835 122.820 -0.335 0.000 1.968 136 A HA 0.600 4.923 4.320 0.004 0.000 0.217 136 A C 1.220 178.694 177.584 -0.183 0.000 1.169 136 A CA 1.292 53.137 52.037 -0.320 0.000 0.638 136 A CB 0.053 18.590 19.000 -0.772 0.000 0.812 136 A HN 0.762 nan 8.150 nan 0.000 0.446 137 L N -0.510 120.570 121.223 -0.239 0.000 2.342 137 L HA 0.422 4.764 4.340 0.004 0.000 0.271 137 L C 0.044 176.900 176.870 -0.024 0.000 1.008 137 L CA -0.998 53.776 54.840 -0.110 0.000 0.818 137 L CB 1.694 43.609 42.059 -0.238 0.000 1.296 137 L HN 0.174 nan 8.230 nan 0.000 0.427 138 R N 0.229 120.765 120.500 0.059 0.000 2.590 138 R HA 0.038 4.381 4.340 0.004 0.000 0.274 138 R C 1.329 177.722 176.300 0.156 0.000 1.061 138 R CA 0.258 56.403 56.100 0.075 0.000 1.081 138 R CB 0.840 31.174 30.300 0.056 0.000 0.984 138 R HN 0.840 nan 8.270 nan 0.000 0.448 139 S N 1.592 117.353 115.700 0.101 0.000 2.402 139 S HA -0.194 4.279 4.470 0.004 0.000 0.233 139 S C 1.001 175.701 174.600 0.166 0.000 1.030 139 S CA 1.452 59.727 58.200 0.124 0.000 1.003 139 S CB -0.258 62.979 63.200 0.061 0.000 0.813 139 S HN 0.796 nan 8.310 nan 0.000 0.477 140 N N 1.258 120.021 118.700 0.104 0.000 2.546 140 N HA 0.120 4.863 4.740 0.004 0.000 0.286 140 N C -0.220 175.320 175.510 0.050 0.000 1.259 140 N CA -0.940 52.141 53.050 0.052 0.000 0.939 140 N CB -1.163 37.316 38.487 -0.013 0.000 1.243 140 N HN 0.679 nan 8.380 nan 0.000 0.511 141 Y N -0.342 120.044 120.300 0.142 0.000 2.607 141 Y HA 0.282 4.835 4.550 0.004 0.000 0.348 141 Y C -0.064 175.940 175.900 0.173 0.000 1.261 141 Y CA -0.764 57.371 58.100 0.058 0.000 1.480 141 Y CB 0.410 38.869 38.460 -0.002 0.000 1.358 141 Y HN 0.056 nan 8.280 nan 0.000 0.630 142 E N 1.835 122.172 120.200 0.229 0.000 2.171 142 E HA 0.513 4.866 4.350 0.004 0.000 0.271 142 E C -1.335 175.516 176.600 0.417 0.000 0.916 142 E CA -1.092 55.451 56.400 0.239 0.000 0.774 142 E CB 2.326 32.139 29.700 0.188 0.000 1.128 142 E HN 0.516 nan 8.360 nan 0.000 0.403 143 V N 4.192 124.333 119.914 0.377 0.000 2.439 143 V HA 0.272 4.394 4.120 0.004 0.000 0.282 143 V C 0.012 176.216 176.094 0.182 0.000 1.039 143 V CA -0.522 62.022 62.300 0.407 0.000 0.913 143 V CB 1.117 33.295 31.823 0.591 0.000 0.983 143 V HN 0.523 nan 8.190 nan 0.000 0.460 144 K N 2.752 123.249 120.400 0.162 0.000 2.318 144 K HA 0.601 4.923 4.320 0.004 0.000 0.249 144 K C 0.118 176.823 176.600 0.176 0.000 0.942 144 K CA -0.437 55.867 56.287 0.028 0.000 0.808 144 K CB 2.402 34.785 32.500 -0.195 0.000 1.189 144 K HN 0.805 nan 8.250 nan 0.000 0.428 145 G N -0.211 108.767 108.800 0.295 0.000 2.420 145 G HA2 0.082 4.045 3.960 0.004 0.000 0.284 145 G HA3 0.082 4.045 3.960 0.004 0.000 0.284 145 G C 0.731 175.748 174.900 0.196 0.000 1.177 145 G CA -0.181 45.113 45.100 0.324 0.000 0.841 145 G HN 0.850 nan 8.290 nan 0.000 0.527 146 H N 1.261 120.368 119.070 0.062 0.000 2.353 146 H HA -0.191 4.367 4.556 0.004 0.000 0.298 146 H C 2.566 177.870 175.328 -0.041 0.000 1.103 146 H CA 1.680 57.747 56.048 0.031 0.000 1.293 146 H CB 0.312 30.131 29.762 0.095 0.000 1.372 146 H HN 0.608 nan 8.280 nan 0.000 0.501 147 R N 0.193 120.659 120.500 -0.057 0.000 2.285 147 R HA -0.063 4.280 4.340 0.004 0.000 0.213 147 R C 0.705 176.923 176.300 -0.137 0.000 1.068 147 R CA 1.421 57.398 56.100 -0.205 0.000 1.004 147 R CB 0.078 30.146 30.300 -0.386 0.000 0.873 147 R HN 0.325 nan 8.270 nan 0.000 0.467 148 D N 0.907 121.275 120.400 -0.053 0.000 2.347 148 D HA -0.036 4.607 4.640 0.004 0.000 0.213 148 D C 1.566 177.790 176.300 -0.125 0.000 0.985 148 D CA 1.051 55.028 54.000 -0.039 0.000 0.879 148 D CB 0.906 41.717 40.800 0.019 0.000 0.919 148 D HN 0.361 nan 8.370 nan 0.000 0.526 149 V N -3.959 115.861 119.914 -0.157 0.000 3.426 149 V HA 0.294 4.416 4.120 0.004 0.000 0.279 149 V C 0.155 176.239 176.094 -0.017 0.000 1.544 149 V CA -0.203 61.965 62.300 -0.219 0.000 1.017 149 V CB 0.846 32.188 31.823 -0.802 0.000 0.821 149 V HN -0.194 nan 8.190 nan 0.000 0.432 150 Q N 1.206 121.003 119.800 -0.005 0.000 2.462 150 Q HA 0.485 4.828 4.340 0.004 0.000 0.285 150 Q C -3.160 172.788 176.000 -0.088 0.000 1.035 150 Q CA -1.559 54.248 55.803 0.005 0.000 0.799 150 Q CB 2.845 31.626 28.738 0.071 0.000 1.452 150 Q HN 0.166 nan 8.270 nan 0.000 0.404 151 P HA 0.177 nan 4.420 nan 0.000 0.286 151 P C -0.574 176.648 177.300 -0.131 0.000 1.321 151 P CA 0.204 63.252 63.100 -0.087 0.000 0.790 151 P CB 0.792 32.468 31.700 -0.040 0.000 0.897 152 T N 1.946 116.394 114.554 -0.177 0.000 2.770 152 T HA 0.199 4.552 4.350 0.004 0.000 0.323 152 T C 0.610 175.205 174.700 -0.174 0.000 1.683 152 T CA -0.595 61.394 62.100 -0.185 0.000 1.024 152 T CB 0.353 69.005 68.868 -0.360 0.000 1.557 152 T HN 0.067 nan 8.240 nan 0.000 0.494 153 L N 1.317 122.480 121.223 -0.100 0.000 2.270 153 L HA 0.238 4.580 4.340 0.004 0.000 0.210 153 L C 1.722 178.487 176.870 -0.176 0.000 1.104 153 L CA 0.267 55.042 54.840 -0.109 0.000 0.804 153 L CB -0.237 41.814 42.059 -0.014 0.000 0.937 153 L HN 0.666 nan 8.230 nan 0.000 0.450 154 S N 1.382 117.030 115.700 -0.086 0.000 2.561 154 S HA -0.007 4.466 4.470 0.004 0.000 0.294 154 S C -1.553 172.962 174.600 -0.143 0.000 1.294 154 S CA -0.834 57.304 58.200 -0.103 0.000 1.055 154 S CB 0.508 63.923 63.200 0.359 0.000 0.819 154 S HN 0.069 nan 8.310 nan 0.000 0.503 155 P HA 0.256 nan 4.420 nan 0.000 0.253 155 P C 0.292 177.193 177.300 -0.665 0.000 1.459 155 P CA 0.290 63.201 63.100 -0.314 0.000 0.908 155 P CB -0.766 30.905 31.700 -0.048 0.000 1.470 156 G N 1.045 109.460 108.800 -0.642 0.000 2.907 156 G HA2 -0.164 3.798 3.960 0.004 0.000 0.686 156 G HA3 -0.164 3.798 3.960 0.004 0.000 0.686 156 G C 0.108 174.945 174.900 -0.104 0.000 1.115 156 G CA -0.498 44.404 45.100 -0.329 0.000 0.760 156 G HN -0.021 nan 8.290 nan 0.000 0.620 157 D N 0.826 121.197 120.400 -0.048 0.000 2.126 157 D HA -0.158 4.484 4.640 0.004 0.000 0.190 157 D C 2.591 178.897 176.300 0.011 0.000 1.001 157 D CA 1.599 55.601 54.000 0.003 0.000 0.841 157 D CB 0.077 40.876 40.800 -0.002 0.000 0.949 157 D HN 0.453 nan 8.370 nan 0.000 0.446 158 R N 0.011 120.509 120.500 -0.004 0.000 2.073 158 R HA -0.074 4.269 4.340 0.004 0.000 0.234 158 R C 2.323 178.558 176.300 -0.108 0.000 1.134 158 R CA 0.373 56.454 56.100 -0.031 0.000 0.952 158 R CB -1.207 29.102 30.300 0.014 0.000 0.850 158 R HN 0.256 nan 8.270 nan 0.000 0.433 159 L N 0.129 121.270 121.223 -0.137 0.000 2.056 159 L HA -0.130 4.213 4.340 0.004 0.000 0.207 159 L C 2.193 178.869 176.870 -0.324 0.000 1.078 159 L CA 1.564 56.212 54.840 -0.320 0.000 0.749 159 L CB -0.951 40.834 42.059 -0.456 0.000 0.901 159 L HN 0.103 nan 8.230 nan 0.000 0.433 160 Y N 0.805 120.916 120.300 -0.316 0.000 2.165 160 Y HA -0.286 4.267 4.550 0.004 0.000 0.286 160 Y C 2.641 178.325 175.900 -0.360 0.000 1.155 160 Y CA 2.243 60.154 58.100 -0.314 0.000 1.164 160 Y CB -0.278 38.051 38.460 -0.218 0.000 0.978 160 Y HN 0.500 nan 8.280 nan 0.000 0.513 161 E N -0.159 119.852 120.200 -0.315 0.000 2.110 161 E HA -0.205 4.147 4.350 0.004 0.000 0.193 161 E C 2.111 178.456 176.600 -0.425 0.000 0.988 161 E CA 1.675 57.865 56.400 -0.350 0.000 0.804 161 E CB -0.323 29.276 29.700 -0.168 0.000 0.745 161 E HN 0.605 nan 8.360 nan 0.000 0.458 162 I N 1.440 121.766 120.570 -0.407 0.000 2.163 162 I HA -0.258 3.915 4.170 0.004 0.000 0.240 162 I C 2.605 178.273 176.117 -0.747 0.000 1.081 162 I CA 1.220 62.276 61.300 -0.406 0.000 1.353 162 I CB -0.432 37.389 38.000 -0.299 0.000 1.054 162 I HN 0.304 nan 8.210 nan 0.000 0.407 163 I N -0.944 118.974 120.570 -1.086 0.000 2.335 163 I HA -0.291 3.882 4.170 0.004 0.000 0.251 163 I C 2.151 177.546 176.117 -1.203 0.000 1.129 163 I CA 1.518 61.855 61.300 -1.605 0.000 1.402 163 I CB -0.713 36.515 38.000 -1.287 0.000 1.069 163 I HN 0.311 nan 8.210 nan 0.000 0.424 164 Q N 1.182 120.236 119.800 -1.244 0.000 2.364 164 Q HA -0.139 4.204 4.340 0.004 0.000 0.209 164 Q C 2.130 177.766 176.000 -0.606 0.000 0.977 164 Q CA 1.988 56.938 55.803 -1.422 0.000 0.885 164 Q CB -0.219 27.829 28.738 -1.150 0.000 0.941 164 Q HN 0.828 nan 8.270 nan 0.000 0.464 165 T N -3.382 110.942 114.554 -0.383 0.000 3.081 165 T HA -0.023 4.329 4.350 0.004 0.000 0.255 165 T C 0.280 175.084 174.700 0.173 0.000 1.113 165 T CA -0.456 61.600 62.100 -0.074 0.000 1.082 165 T CB 0.001 68.857 68.868 -0.020 0.000 0.939 165 T HN 0.070 nan 8.240 nan 0.000 0.506 166 W N 2.455 123.731 121.300 -0.039 0.000 2.193 166 W HA 0.486 5.148 4.660 0.004 0.000 0.338 166 W C 1.936 178.498 176.519 0.072 0.000 1.310 166 W CA -1.368 56.009 57.345 0.053 0.000 1.243 166 W CB 0.300 29.835 29.460 0.125 0.000 1.165 166 W HN 0.144 nan 8.180 nan 0.000 0.566 167 S N 1.428 117.266 115.700 0.231 0.000 2.374 167 S HA -0.245 4.228 4.470 0.004 0.000 0.227 167 S C 1.515 176.069 174.600 -0.076 0.000 1.037 167 S CA 1.612 59.823 58.200 0.017 0.000 1.024 167 S CB -0.372 62.771 63.200 -0.096 0.000 0.861 167 S HN 0.490 nan 8.310 nan 0.000 0.456 168 H N -1.543 117.573 119.070 0.077 0.000 2.539 168 H HA 0.105 4.663 4.556 0.004 0.000 0.267 168 H C 0.018 175.432 175.328 0.144 0.000 0.982 168 H CA 0.113 56.144 56.048 -0.028 0.000 1.146 168 H CB -0.200 29.365 29.762 -0.329 0.000 1.382 168 H HN 0.499 nan 8.280 nan 0.000 0.577 169 Y N 2.064 122.498 120.300 0.223 0.000 2.511 169 Y HA 0.132 4.685 4.550 0.004 0.000 0.332 169 Y C 0.246 176.202 175.900 0.094 0.000 1.177 169 Y CA -0.179 58.012 58.100 0.152 0.000 1.422 169 Y CB 0.336 38.830 38.460 0.056 0.000 1.271 169 Y HN -0.063 nan 8.280 nan 0.000 0.550 170 R N 4.790 124.947 120.500 -0.571 0.000 2.500 170 R HA 0.630 4.972 4.340 0.004 0.000 0.299 170 R C -0.606 175.307 176.300 -0.645 0.000 1.038 170 R CA -0.075 55.795 56.100 -0.382 0.000 0.903 170 R CB 0.633 30.876 30.300 -0.095 0.000 1.177 170 R HN 0.896 nan 8.270 nan 0.000 0.455 171 A N 0.000 122.578 122.820 -0.403 0.000 2.254 171 A HA 0.000 4.323 4.320 0.004 0.000 0.244 171 A CA 0.000 51.939 52.037 -0.164 0.000 0.836 171 A CB 0.000 19.033 19.000 0.055 0.000 0.831 171 A HN 0.000 nan 8.150 nan 0.000 0.486