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 3k5s_1_B DATA FIRST_RESID 1 DATA SEQUENCE SILATPILIP ENQRPPFPRS VGKVIRSEGT EGAKFRLSGK GVDQDPKGIF DATA SEQUENCE RINEISGDVS VTRPLDREAI ANYQLEVEVT DLSGKIIDGP VRLDISVIDQ DATA SEQUENCE NDNRPMFKEG PYVGHVMEGS PTGTTVMRMT AFDADDPSTD NALLRYNILK DATA SEQUENCE QTPTKPSPNM FYIDPEKGDI VTVVSPVLLD RETMETPKYE LVIEAKDMGG DATA SEQUENCE HDVGLTGTAT ATILIDD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.620 174.600 0.033 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 I N 3.128 123.719 120.570 0.035 0.000 2.202 2 I HA 0.329 4.499 4.170 0.000 0.000 0.242 2 I C 1.329 177.502 176.117 0.094 0.000 1.091 2 I CA 0.657 61.996 61.300 0.065 0.000 1.368 2 I CB -0.802 37.230 38.000 0.053 0.000 1.058 2 I HN 0.569 nan 8.210 nan 0.000 0.410 3 L N 0.647 121.905 121.223 0.058 0.000 3.147 3 L HA -0.167 4.173 4.340 0.000 0.000 0.550 3 L C -0.436 176.460 176.870 0.043 0.000 1.001 3 L CA 0.149 55.015 54.840 0.044 0.000 1.283 3 L CB -0.658 41.425 42.059 0.041 0.000 1.248 3 L HN 0.617 nan 8.230 nan 0.000 0.613 4 A N 3.010 125.841 122.820 0.019 0.000 2.544 4 A HA 0.711 5.031 4.320 0.000 0.000 0.291 4 A C -0.524 177.049 177.584 -0.019 0.000 1.055 4 A CA 0.067 52.101 52.037 -0.005 0.000 0.651 4 A CB 1.310 20.297 19.000 -0.022 0.000 1.296 4 A HN 0.490 nan 8.150 nan 0.000 0.431 5 T N 2.455 116.989 114.554 -0.032 0.000 2.909 5 T HA 0.609 4.959 4.350 0.000 0.000 0.286 5 T C -2.590 172.086 174.700 -0.041 0.000 1.002 5 T CA -0.728 61.353 62.100 -0.031 0.000 1.074 5 T CB 0.891 69.742 68.868 -0.028 0.000 0.984 5 T HN 0.419 nan 8.240 nan 0.000 0.495 6 P HA 0.172 nan 4.420 nan 0.000 0.261 6 P C -0.636 176.640 177.300 -0.039 0.000 1.203 6 P CA 0.131 63.209 63.100 -0.036 0.000 0.767 6 P CB -0.079 31.608 31.700 -0.021 0.000 0.785 7 I N 4.173 124.708 120.570 -0.059 0.000 2.365 7 I HA 0.166 4.337 4.170 0.000 0.000 0.291 7 I C 0.174 176.277 176.117 -0.023 0.000 1.004 7 I CA -0.675 60.594 61.300 -0.052 0.000 1.311 7 I CB 0.665 38.611 38.000 -0.091 0.000 1.401 7 I HN 0.069 nan 8.210 nan 0.000 0.491 8 L N 7.828 129.049 121.223 -0.002 0.000 2.309 8 L HA 0.565 4.905 4.340 0.000 0.000 0.282 8 L C -0.270 176.624 176.870 0.039 0.000 1.036 8 L CA -0.168 54.684 54.840 0.020 0.000 0.806 8 L CB 1.243 43.311 42.059 0.015 0.000 1.220 8 L HN 0.374 nan 8.230 nan 0.000 0.429 9 I N 3.840 124.450 120.570 0.067 0.000 2.534 9 I HA 0.361 4.531 4.170 0.000 0.000 0.288 9 I C -2.452 173.717 176.117 0.086 0.000 1.077 9 I CA -1.924 59.428 61.300 0.088 0.000 1.051 9 I CB 2.346 40.431 38.000 0.141 0.000 1.234 9 I HN 0.364 nan 8.210 nan 0.000 0.425 10 P HA 0.104 nan 4.420 nan 0.000 0.271 10 P C -0.638 176.709 177.300 0.078 0.000 1.216 10 P CA -0.249 62.887 63.100 0.059 0.000 0.776 10 P CB 0.426 32.152 31.700 0.044 0.000 0.881 11 E N 2.193 122.434 120.200 0.069 0.000 2.416 11 E HA 0.078 4.428 4.350 0.000 0.000 0.254 11 E C -0.066 176.576 176.600 0.069 0.000 1.241 11 E CA -0.654 55.790 56.400 0.073 0.000 0.969 11 E CB -0.238 29.496 29.700 0.057 0.000 0.999 11 E HN 0.257 nan 8.360 nan 0.000 0.481 12 N N 0.099 118.842 118.700 0.072 0.000 2.725 12 N HA -0.210 4.530 4.740 0.000 0.000 0.249 12 N C -0.958 174.612 175.510 0.100 0.000 1.103 12 N CA 1.033 54.128 53.050 0.074 0.000 0.707 12 N CB -1.442 37.074 38.487 0.048 0.000 1.043 12 N HN 0.603 nan 8.380 nan 0.000 0.553 13 Q N 0.359 120.247 119.800 0.146 0.000 2.286 13 Q HA 0.073 4.413 4.340 0.000 0.000 0.290 13 Q C 0.655 176.769 176.000 0.190 0.000 1.049 13 Q CA 0.357 56.250 55.803 0.150 0.000 0.923 13 Q CB 0.747 29.599 28.738 0.191 0.000 1.183 13 Q HN 0.122 nan 8.270 nan 0.000 0.383 14 R N 3.395 123.925 120.500 0.049 0.000 2.641 14 R HA 0.209 4.549 4.340 0.000 0.000 0.269 14 R C -1.970 174.245 176.300 -0.140 0.000 1.074 14 R CA -1.441 54.674 56.100 0.024 0.000 1.133 14 R CB -0.129 30.163 30.300 -0.013 0.000 1.029 14 R HN 0.497 nan 8.270 nan 0.000 0.488 15 P HA 0.120 nan 4.420 nan 0.000 0.271 15 P C -2.380 174.779 177.300 -0.235 0.000 1.244 15 P CA -0.894 62.109 63.100 -0.162 0.000 0.793 15 P CB -0.308 31.454 31.700 0.105 0.000 0.984 16 P HA 0.481 nan 4.420 nan 0.000 0.284 16 P C -0.967 176.061 177.300 -0.453 0.000 1.287 16 P CA -0.340 62.653 63.100 -0.178 0.000 0.824 16 P CB 0.603 32.256 31.700 -0.078 0.000 1.180 17 F N -0.838 119.100 119.950 -0.020 0.000 2.594 17 F HA 0.533 5.060 4.527 -0.000 0.000 0.335 17 F C -1.603 174.184 175.800 -0.022 0.000 1.058 17 F CA -1.648 56.337 58.000 -0.025 0.000 0.981 17 F CB 0.083 39.060 39.000 -0.038 0.000 1.289 17 F HN 0.216 nan 8.300 nan 0.000 0.490 18 P HA 0.477 nan 4.420 nan 0.000 0.276 18 P C -1.457 175.885 177.300 0.069 0.000 1.252 18 P CA -0.614 62.603 63.100 0.196 0.000 0.802 18 P CB 1.200 32.966 31.700 0.111 0.000 1.035 19 R N 0.014 120.558 120.500 0.075 0.000 2.686 19 R HA 0.450 4.790 4.340 0.000 0.000 0.286 19 R C -0.011 176.308 176.300 0.031 0.000 0.969 19 R CA -0.778 55.314 56.100 -0.014 0.000 0.898 19 R CB 1.793 32.028 30.300 -0.107 0.000 1.183 19 R HN 0.465 nan 8.270 nan 0.000 0.456 20 S N 0.578 116.281 115.700 0.004 0.000 2.560 20 S HA 0.106 4.577 4.470 0.000 0.000 0.284 20 S C 0.920 175.531 174.600 0.018 0.000 1.327 20 S CA -0.333 57.872 58.200 0.008 0.000 1.055 20 S CB 0.615 63.808 63.200 -0.012 0.000 0.868 20 S HN 0.515 nan 8.310 nan 0.000 0.506 21 V N 1.578 121.505 119.914 0.021 0.000 3.426 21 V HA 0.675 4.795 4.120 0.000 0.000 0.271 21 V C 0.713 176.800 176.094 -0.012 0.000 1.530 21 V CA 0.510 62.824 62.300 0.024 0.000 1.021 21 V CB -0.280 31.585 31.823 0.070 0.000 0.824 21 V HN 0.978 nan 8.190 nan 0.000 0.432 22 G N 0.087 108.868 108.800 -0.032 0.000 2.428 22 G HA2 0.559 4.519 3.960 0.000 0.000 0.304 22 G HA3 0.559 4.519 3.960 0.000 0.000 0.304 22 G C -1.908 172.943 174.900 -0.081 0.000 1.303 22 G CA -0.178 44.889 45.100 -0.056 0.000 0.825 22 G HN 0.376 nan 8.290 nan 0.000 0.484 23 K N 0.109 120.447 120.400 -0.102 0.000 2.606 23 K HA 0.458 4.778 4.320 0.000 0.000 0.259 23 K C -1.308 175.190 176.600 -0.170 0.000 1.001 23 K CA -0.596 55.603 56.287 -0.146 0.000 0.881 23 K CB 2.002 34.437 32.500 -0.109 0.000 1.288 23 K HN 0.460 nan 8.250 nan 0.000 0.452 24 V N 5.833 125.580 119.914 -0.279 0.000 2.508 24 V HA 0.276 4.396 4.120 0.000 0.000 0.281 24 V C 0.520 176.485 176.094 -0.214 0.000 1.041 24 V CA -0.231 61.922 62.300 -0.245 0.000 1.016 24 V CB 0.551 32.188 31.823 -0.311 0.000 0.984 24 V HN 0.601 nan 8.190 nan 0.000 0.478 25 I N 5.078 125.641 120.570 -0.012 0.000 2.437 25 I HA 0.503 4.673 4.170 0.000 0.000 0.298 25 I C 0.964 177.205 176.117 0.207 0.000 0.984 25 I CA -0.340 61.013 61.300 0.088 0.000 1.214 25 I CB 1.707 39.735 38.000 0.045 0.000 1.365 25 I HN 0.630 nan 8.210 nan 0.000 0.469 26 R N 2.612 123.273 120.500 0.268 0.000 2.207 26 R HA 0.198 4.538 4.340 0.000 0.000 0.180 26 R C 1.067 177.416 176.300 0.081 0.000 1.445 26 R CA 0.998 57.200 56.100 0.170 0.000 1.217 26 R CB 0.416 30.774 30.300 0.097 0.000 1.135 26 R HN 0.846 nan 8.270 nan 0.000 0.481 27 S N -0.112 115.629 115.700 0.068 0.000 4.153 27 S HA -0.212 4.258 4.470 0.000 0.000 0.625 27 S C -1.392 173.213 174.600 0.008 0.000 1.873 27 S CA 1.009 59.230 58.200 0.035 0.000 4.239 27 S CB -1.888 61.329 63.200 0.029 0.000 0.203 27 S HN 0.567 nan 8.310 nan 0.000 0.467 28 E N 2.849 123.051 120.200 0.003 0.000 3.010 28 E HA 0.391 4.742 4.350 0.000 0.000 0.221 28 E C 0.257 176.841 176.600 -0.027 0.000 1.162 28 E CA 1.098 57.492 56.400 -0.009 0.000 0.916 28 E CB -1.258 28.438 29.700 -0.007 0.000 1.029 28 E HN 1.035 nan 8.360 nan 0.000 0.509 29 G N 1.421 110.202 108.800 -0.032 0.000 2.734 29 G HA2 0.430 4.390 3.960 0.000 0.000 0.293 29 G HA3 0.430 4.390 3.960 0.000 0.000 0.293 29 G C -0.018 174.851 174.900 -0.050 0.000 1.422 29 G CA -0.431 44.634 45.100 -0.058 0.000 1.177 29 G HN 0.338 nan 8.290 nan 0.000 0.565 30 T N -0.584 113.936 114.554 -0.056 0.000 2.595 30 T HA 0.294 4.644 4.350 0.000 0.000 0.339 30 T C 0.548 175.222 174.700 -0.042 0.000 1.059 30 T CA 0.345 62.419 62.100 -0.043 0.000 1.035 30 T CB 0.648 69.489 68.868 -0.045 0.000 1.003 30 T HN 0.806 nan 8.240 nan 0.000 0.540 31 E N -0.373 119.809 120.200 -0.030 0.000 2.250 31 E HA 0.485 4.835 4.350 0.000 0.000 0.269 31 E C 0.869 177.453 176.600 -0.026 0.000 1.018 31 E CA -0.761 55.625 56.400 -0.023 0.000 0.873 31 E CB 0.682 30.374 29.700 -0.013 0.000 1.134 31 E HN 1.267 nan 8.360 nan 0.000 0.403 32 G N 0.866 109.654 108.800 -0.021 0.000 2.225 32 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 32 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 32 G C 0.233 175.112 174.900 -0.036 0.000 1.024 32 G CA 0.234 45.322 45.100 -0.020 0.000 0.784 32 G HN 0.865 nan 8.290 nan 0.000 0.507 33 A N -0.504 122.282 122.820 -0.057 0.000 2.302 33 A HA 0.788 5.109 4.320 0.000 0.000 0.285 33 A C 0.398 177.919 177.584 -0.105 0.000 1.105 33 A CA -0.100 51.876 52.037 -0.102 0.000 0.816 33 A CB 0.772 19.678 19.000 -0.157 0.000 1.067 33 A HN 0.448 nan 8.150 nan 0.000 0.489 34 K N 1.256 121.582 120.400 -0.123 0.000 2.507 34 K HA 0.399 4.719 4.320 0.000 0.000 0.252 34 K C -1.718 174.830 176.600 -0.087 0.000 0.943 34 K CA -0.205 56.047 56.287 -0.059 0.000 0.808 34 K CB 1.770 34.267 32.500 -0.004 0.000 1.142 34 K HN 0.531 nan 8.250 nan 0.000 0.426 35 F N 2.304 122.256 119.950 0.004 0.000 2.504 35 F HA 0.204 4.731 4.527 -0.001 0.000 0.369 35 F C 0.844 176.647 175.800 0.006 0.000 1.082 35 F CA 0.194 58.196 58.000 0.003 0.000 1.216 35 F CB 0.608 39.610 39.000 0.003 0.000 1.108 35 F HN 0.209 nan 8.300 nan 0.000 0.554 36 R N 3.137 123.746 120.500 0.182 0.000 2.621 36 R HA 0.621 4.961 4.340 0.000 0.000 0.292 36 R C -1.553 174.810 176.300 0.104 0.000 0.969 36 R CA -1.173 54.997 56.100 0.115 0.000 0.887 36 R CB 2.102 32.441 30.300 0.066 0.000 1.180 36 R HN 0.533 nan 8.270 nan 0.000 0.450 37 L N 1.785 123.056 121.223 0.080 0.000 2.330 37 L HA 0.677 5.017 4.340 0.000 0.000 0.271 37 L C -0.778 176.124 176.870 0.054 0.000 1.013 37 L CA 0.146 55.023 54.840 0.061 0.000 0.816 37 L CB 1.922 44.011 42.059 0.050 0.000 1.287 37 L HN 0.869 nan 8.230 nan 0.000 0.435 38 S N 1.573 117.302 115.700 0.049 0.000 2.703 38 S HA 0.997 5.468 4.470 0.000 0.000 0.273 38 S C -0.331 174.303 174.600 0.057 0.000 1.178 38 S CA -0.221 58.010 58.200 0.053 0.000 0.838 38 S CB 0.862 64.089 63.200 0.045 0.000 1.178 38 S HN 1.984 nan 8.310 nan 0.000 0.494 39 G N 0.371 109.210 108.800 0.064 0.000 2.422 39 G HA2 0.192 4.152 3.960 0.000 0.000 0.607 39 G HA3 0.192 4.152 3.960 0.000 0.000 0.607 39 G C -1.380 173.586 174.900 0.111 0.000 1.270 39 G CA -0.685 44.460 45.100 0.075 0.000 0.992 39 G HN 0.842 nan 8.290 nan 0.000 0.499 40 K N 0.873 121.353 120.400 0.135 0.000 2.436 40 K HA 0.483 4.804 4.320 0.000 0.000 0.282 40 K C 1.275 178.085 176.600 0.349 0.000 1.044 40 K CA 2.122 58.527 56.287 0.198 0.000 1.028 40 K CB 0.339 32.939 32.500 0.167 0.000 0.919 40 K HN 2.220 nan 8.250 nan 0.000 0.474 41 G N 1.067 110.046 108.800 0.298 0.000 2.231 41 G HA2 -0.219 3.741 3.960 0.000 0.000 0.206 41 G HA3 -0.219 3.741 3.960 0.000 0.000 0.206 41 G C 0.451 175.436 174.900 0.140 0.000 0.996 41 G CA 0.060 45.318 45.100 0.263 0.000 0.645 41 G HN 0.393 nan 8.290 nan 0.000 0.498 42 V N 0.688 120.685 119.914 0.137 0.000 3.001 42 V HA 0.295 4.415 4.120 0.000 0.000 0.228 42 V C 1.327 177.457 176.094 0.060 0.000 1.204 42 V CA 1.652 64.008 62.300 0.092 0.000 1.247 42 V CB 0.404 32.286 31.823 0.099 0.000 1.093 42 V HN 0.451 nan 8.190 nan 0.000 0.504 43 D N -0.651 119.787 120.400 0.064 0.000 2.620 43 D HA 0.195 4.835 4.640 0.000 0.000 0.260 43 D C 0.111 176.440 176.300 0.048 0.000 1.367 43 D CA -0.080 53.948 54.000 0.047 0.000 0.805 43 D CB 0.361 41.184 40.800 0.040 0.000 1.096 43 D HN 0.471 nan 8.370 nan 0.000 0.488 44 Q N 0.558 120.397 119.800 0.064 0.000 2.289 44 Q HA 0.256 4.596 4.340 0.000 0.000 0.270 44 Q C -1.356 174.688 176.000 0.072 0.000 1.038 44 Q CA -0.850 54.989 55.803 0.060 0.000 0.812 44 Q CB 2.146 30.921 28.738 0.062 0.000 1.300 44 Q HN -0.063 nan 8.270 nan 0.000 0.427 45 D N 4.117 124.549 120.400 0.052 0.000 2.662 45 D HA -0.020 4.620 4.640 0.000 0.000 0.233 45 D C -2.193 174.154 176.300 0.079 0.000 1.129 45 D CA -0.177 53.853 54.000 0.051 0.000 0.851 45 D CB 0.090 40.908 40.800 0.031 0.000 1.152 45 D HN 0.153 nan 8.370 nan 0.000 0.507 46 P HA 0.144 nan 4.420 nan 0.000 0.284 46 P C -0.274 177.064 177.300 0.064 0.000 1.343 46 P CA -0.469 62.680 63.100 0.081 0.000 0.826 46 P CB 0.418 32.178 31.700 0.100 0.000 0.956 47 K N 1.971 122.392 120.400 0.035 0.000 2.485 47 K HA 0.304 4.624 4.320 0.000 0.000 0.277 47 K C 1.368 177.958 176.600 -0.017 0.000 0.990 47 K CA 0.979 57.278 56.287 0.021 0.000 0.994 47 K CB -0.249 32.259 32.500 0.014 0.000 0.906 47 K HN 0.728 nan 8.250 nan 0.000 0.488 48 G N 2.018 110.804 108.800 -0.024 0.000 2.141 48 G HA2 -0.225 3.735 3.960 0.000 0.000 0.242 48 G HA3 -0.225 3.735 3.960 0.000 0.000 0.242 48 G C 0.513 175.327 174.900 -0.144 0.000 0.982 48 G CA 0.331 45.395 45.100 -0.060 0.000 0.662 48 G HN 0.710 nan 8.290 nan 0.000 0.527 49 I N -3.315 117.104 120.570 -0.252 0.000 3.427 49 I HA 0.501 4.671 4.170 0.000 0.000 0.288 49 I C 0.536 176.219 176.117 -0.722 0.000 1.249 49 I CA 0.194 61.171 61.300 -0.538 0.000 1.421 49 I CB -0.020 37.509 38.000 -0.786 0.000 1.086 49 I HN 0.052 nan 8.210 nan 0.000 0.448 50 F N 1.882 121.752 119.950 -0.133 0.000 2.532 50 F HA 0.650 5.178 4.527 0.001 0.000 0.321 50 F C 0.148 175.911 175.800 -0.061 0.000 1.089 50 F CA -0.807 57.127 58.000 -0.111 0.000 0.926 50 F CB 1.791 40.703 39.000 -0.146 0.000 1.168 50 F HN -0.232 nan 8.300 nan 0.000 0.459 51 R N 2.749 123.346 120.500 0.163 0.000 2.621 51 R HA 0.596 4.936 4.340 0.000 0.000 0.284 51 R C -1.599 174.734 176.300 0.055 0.000 0.998 51 R CA -0.926 55.222 56.100 0.082 0.000 0.895 51 R CB 3.097 33.426 30.300 0.050 0.000 1.195 51 R HN 0.674 nan 8.270 nan 0.000 0.450 52 I N 1.881 122.472 120.570 0.034 0.000 2.404 52 I HA 0.224 4.394 4.170 0.000 0.000 0.293 52 I C -0.386 175.738 176.117 0.012 0.000 0.992 52 I CA -0.771 60.526 61.300 -0.005 0.000 1.149 52 I CB 1.519 39.506 38.000 -0.022 0.000 1.315 52 I HN 0.607 nan 8.210 nan 0.000 0.446 53 N N 4.769 123.461 118.700 -0.014 0.000 2.447 53 N HA -0.064 4.676 4.740 0.000 0.000 0.263 53 N C 1.167 176.720 175.510 0.072 0.000 1.226 53 N CA 0.061 53.121 53.050 0.017 0.000 0.906 53 N CB 0.696 39.181 38.487 -0.004 0.000 1.060 53 N HN 0.713 nan 8.380 nan 0.000 0.468 54 E N 3.513 123.778 120.200 0.109 0.000 2.274 54 E HA -0.145 4.205 4.350 0.000 0.000 0.194 54 E C 0.961 177.706 176.600 0.242 0.000 0.996 54 E CA 0.915 57.423 56.400 0.179 0.000 0.840 54 E CB 0.018 29.784 29.700 0.109 0.000 0.772 54 E HN 0.654 nan 8.360 nan 0.000 0.491 55 I N 1.228 121.904 120.570 0.176 0.000 2.512 55 I HA -0.132 4.038 4.170 0.000 0.000 0.247 55 I C 2.515 178.771 176.117 0.232 0.000 1.094 55 I CA 1.057 62.459 61.300 0.170 0.000 1.427 55 I CB 0.079 38.133 38.000 0.090 0.000 1.149 55 I HN 0.215 nan 8.210 nan 0.000 0.438 56 S N 0.303 116.079 115.700 0.127 0.000 2.501 56 S HA 0.124 4.594 4.470 0.000 0.000 0.220 56 S C 1.709 176.240 174.600 -0.114 0.000 0.997 56 S CA 0.547 58.777 58.200 0.051 0.000 0.919 56 S CB 0.223 63.424 63.200 0.001 0.000 0.778 56 S HN 0.588 nan 8.310 nan 0.000 0.523 57 G N 1.072 109.672 108.800 -0.333 0.000 2.160 57 G HA2 -0.258 3.702 3.960 0.000 0.000 0.251 57 G HA3 -0.258 3.702 3.960 0.000 0.000 0.251 57 G C -0.343 174.252 174.900 -0.508 0.000 1.008 57 G CA 0.221 44.680 45.100 -1.067 0.000 0.724 57 G HN 0.684 nan 8.290 nan 0.000 0.514 58 D N 0.162 120.412 120.400 -0.250 0.000 2.336 58 D HA 0.433 5.073 4.640 0.000 0.000 0.249 58 D C 0.626 176.859 176.300 -0.112 0.000 1.213 58 D CA -0.169 53.743 54.000 -0.146 0.000 0.870 58 D CB 0.992 41.746 40.800 -0.076 0.000 1.076 58 D HN 0.105 nan 8.370 nan 0.000 0.483 59 V N 4.082 123.933 119.914 -0.105 0.000 2.406 59 V HA 0.383 4.503 4.120 0.000 0.000 0.272 59 V C 0.357 176.454 176.094 0.005 0.000 1.043 59 V CA -0.352 61.913 62.300 -0.058 0.000 0.915 59 V CB 0.907 32.673 31.823 -0.094 0.000 0.988 59 V HN 0.718 nan 8.190 nan 0.000 0.466 60 S N 4.287 120.024 115.700 0.061 0.000 2.599 60 S HA 0.801 5.272 4.470 0.000 0.000 0.294 60 S C -0.853 173.858 174.600 0.184 0.000 1.094 60 S CA -0.800 57.458 58.200 0.097 0.000 0.931 60 S CB 2.070 65.306 63.200 0.061 0.000 1.093 60 S HN 0.572 nan 8.310 nan 0.000 0.488 61 V N 1.615 121.638 119.914 0.181 0.000 2.667 61 V HA 0.653 4.773 4.120 0.000 0.000 0.308 61 V C 0.898 177.052 176.094 0.099 0.000 1.048 61 V CA 0.075 62.443 62.300 0.114 0.000 0.928 61 V CB 2.015 33.935 31.823 0.161 0.000 1.004 61 V HN 1.266 nan 8.190 nan 0.000 0.444 62 T N 2.940 117.431 114.554 -0.105 0.000 3.054 62 T HA 0.376 4.726 4.350 0.000 0.000 0.255 62 T C 0.329 174.779 174.700 -0.416 0.000 1.035 62 T CA -0.027 62.014 62.100 -0.097 0.000 0.941 62 T CB -0.154 68.633 68.868 -0.134 0.000 1.026 62 T HN 0.883 nan 8.240 nan 0.000 0.533 63 R N -0.769 119.265 120.500 -0.776 0.000 2.774 63 R HA 0.496 4.836 4.340 0.000 0.000 0.279 63 R C -3.521 172.208 176.300 -0.953 0.000 1.022 63 R CA -1.839 53.447 56.100 -1.356 0.000 0.855 63 R CB -0.288 29.612 30.300 -0.666 0.000 1.279 63 R HN -0.141 nan 8.270 nan 0.000 0.485 64 P HA 0.207 nan 4.420 nan 0.000 0.272 64 P C -0.588 176.647 177.300 -0.108 0.000 1.223 64 P CA -0.279 62.736 63.100 -0.141 0.000 0.784 64 P CB 0.884 32.571 31.700 -0.023 0.000 0.923 65 L N 1.249 122.471 121.223 -0.001 0.000 2.319 65 L HA 0.501 4.841 4.340 0.000 0.000 0.267 65 L C -0.051 176.851 176.870 0.053 0.000 1.011 65 L CA -0.611 54.250 54.840 0.034 0.000 0.818 65 L CB 1.756 43.876 42.059 0.101 0.000 1.316 65 L HN 0.260 nan 8.230 nan 0.000 0.432 66 D N 0.020 120.459 120.400 0.064 0.000 2.469 66 D HA 0.227 4.867 4.640 0.000 0.000 0.251 66 D C 0.715 177.045 176.300 0.050 0.000 1.173 66 D CA -0.385 53.642 54.000 0.046 0.000 0.882 66 D CB 1.505 42.322 40.800 0.029 0.000 1.129 66 D HN 0.338 nan 8.370 nan 0.000 0.549 67 R N 2.554 123.081 120.500 0.045 0.000 2.081 67 R HA -0.104 4.236 4.340 0.000 0.000 0.235 67 R C 0.979 177.287 176.300 0.015 0.000 1.131 67 R CA 1.258 57.379 56.100 0.035 0.000 0.960 67 R CB 0.250 30.567 30.300 0.028 0.000 0.856 67 R HN 0.521 nan 8.270 nan 0.000 0.436 68 E N -0.389 119.820 120.200 0.014 0.000 2.502 68 E HA -0.022 4.328 4.350 0.000 0.000 0.194 68 E C 1.297 177.906 176.600 0.015 0.000 1.062 68 E CA 0.663 57.073 56.400 0.015 0.000 0.867 68 E CB 0.203 29.917 29.700 0.023 0.000 0.888 68 E HN 0.373 nan 8.360 nan 0.000 0.510 69 A N 1.952 124.779 122.820 0.011 0.000 1.864 69 A HA 0.240 4.560 4.320 0.000 0.000 0.213 69 A C 1.326 178.894 177.584 -0.026 0.000 1.266 69 A CA 0.408 52.446 52.037 0.001 0.000 0.612 69 A CB 0.174 19.180 19.000 0.009 0.000 0.940 69 A HN 0.143 nan 8.150 nan 0.000 0.463 70 I N -0.962 119.585 120.570 -0.037 0.000 2.447 70 I HA 0.430 4.601 4.170 0.000 0.000 0.287 70 I C 0.652 176.705 176.117 -0.107 0.000 1.023 70 I CA -0.304 60.917 61.300 -0.132 0.000 1.083 70 I CB 2.040 39.880 38.000 -0.268 0.000 1.245 70 I HN 0.283 nan 8.210 nan 0.000 0.434 71 A N 5.281 128.034 122.820 -0.111 0.000 2.169 71 A HA 0.308 4.629 4.320 0.000 0.000 0.210 71 A C 0.544 178.106 177.584 -0.038 0.000 1.168 71 A CA 0.467 52.477 52.037 -0.044 0.000 0.813 71 A CB 0.088 19.070 19.000 -0.030 0.000 0.861 71 A HN 0.746 nan 8.150 nan 0.000 0.481 72 N N -1.355 117.265 118.700 -0.133 0.000 2.405 72 N HA 0.442 5.182 4.740 0.000 0.000 0.274 72 N C -2.118 173.263 175.510 -0.215 0.000 1.170 72 N CA -0.255 52.756 53.050 -0.066 0.000 0.848 72 N CB 1.352 39.816 38.487 -0.038 0.000 1.629 72 N HN 0.114 nan 8.380 nan 0.000 0.481 73 Y N 0.318 120.641 120.300 0.038 0.000 2.446 73 Y HA 0.372 4.922 4.550 0.000 0.000 0.345 73 Y C 0.136 176.023 175.900 -0.022 0.000 0.984 73 Y CA -0.626 57.498 58.100 0.039 0.000 1.058 73 Y CB 1.902 40.426 38.460 0.107 0.000 1.220 73 Y HN 0.156 nan 8.280 nan 0.000 0.455 74 Q N 3.836 123.713 119.800 0.129 0.000 2.381 74 Q HA 0.504 4.844 4.340 0.000 0.000 0.263 74 Q C -1.134 174.899 176.000 0.054 0.000 1.030 74 Q CA -0.387 55.451 55.803 0.057 0.000 0.772 74 Q CB 1.801 30.558 28.738 0.031 0.000 1.232 74 Q HN 0.624 nan 8.270 nan 0.000 0.476 75 L N 1.058 122.289 121.223 0.012 0.000 2.365 75 L HA 0.544 4.884 4.340 0.000 0.000 0.267 75 L C 0.195 177.067 176.870 0.004 0.000 1.033 75 L CA -0.741 54.101 54.840 0.003 0.000 0.802 75 L CB 1.154 43.173 42.059 -0.067 0.000 1.267 75 L HN 0.443 nan 8.230 nan 0.000 0.457 76 E N 0.706 120.915 120.200 0.015 0.000 2.263 76 E HA 0.399 4.749 4.350 0.000 0.000 0.268 76 E C -1.474 175.145 176.600 0.031 0.000 0.884 76 E CA -0.431 55.981 56.400 0.020 0.000 0.766 76 E CB 3.216 32.931 29.700 0.025 0.000 1.196 76 E HN 0.287 nan 8.360 nan 0.000 0.416 77 V N 2.422 122.360 119.914 0.040 0.000 2.732 77 V HA 0.674 4.794 4.120 0.000 0.000 0.310 77 V C -0.997 175.147 176.094 0.084 0.000 1.053 77 V CA -0.070 62.276 62.300 0.076 0.000 0.957 77 V CB 1.685 33.565 31.823 0.095 0.000 1.018 77 V HN 0.871 nan 8.190 nan 0.000 0.452 78 E N 3.605 123.867 120.200 0.102 0.000 2.388 78 E HA 0.566 4.916 4.350 0.000 0.000 0.280 78 E C -2.044 174.566 176.600 0.016 0.000 1.019 78 E CA -0.886 55.546 56.400 0.054 0.000 0.806 78 E CB 2.053 31.769 29.700 0.026 0.000 1.246 78 E HN 0.509 nan 8.360 nan 0.000 0.443 79 V N 1.122 120.989 119.914 -0.078 0.000 2.837 79 V HA 0.611 4.731 4.120 0.000 0.000 0.310 79 V C 0.350 176.382 176.094 -0.103 0.000 1.059 79 V CA 0.120 62.310 62.300 -0.183 0.000 1.004 79 V CB 1.398 33.035 31.823 -0.311 0.000 1.045 79 V HN 0.925 nan 8.190 nan 0.000 0.465 80 T N -1.378 113.116 114.554 -0.099 0.000 2.901 80 T HA 0.505 4.855 4.350 0.000 0.000 0.293 80 T C -0.372 174.293 174.700 -0.058 0.000 1.084 80 T CA -0.697 61.368 62.100 -0.058 0.000 1.008 80 T CB 1.916 70.766 68.868 -0.031 0.000 1.170 80 T HN 0.593 nan 8.240 nan 0.000 0.509 81 D N -0.581 119.796 120.400 -0.039 0.000 2.174 81 D HA 0.085 4.725 4.640 0.000 0.000 0.245 81 D C 1.283 177.566 176.300 -0.029 0.000 1.301 81 D CA -0.180 53.800 54.000 -0.033 0.000 0.959 81 D CB 0.150 40.937 40.800 -0.022 0.000 1.231 81 D HN 0.380 nan 8.370 nan 0.000 0.535 82 L N -0.069 121.141 121.223 -0.022 0.000 2.072 82 L HA -0.030 4.310 4.340 0.000 0.000 0.205 82 L C 2.180 179.044 176.870 -0.011 0.000 1.079 82 L CA 1.442 56.273 54.840 -0.016 0.000 0.752 82 L CB -0.887 41.164 42.059 -0.013 0.000 0.906 82 L HN 0.529 nan 8.230 nan 0.000 0.436 83 S N -0.939 114.755 115.700 -0.011 0.000 2.404 83 S HA 0.054 4.524 4.470 0.000 0.000 0.191 83 S C 1.377 175.973 174.600 -0.007 0.000 1.254 83 S CA 0.670 58.865 58.200 -0.008 0.000 1.821 83 S CB -0.953 62.243 63.200 -0.007 0.000 0.822 83 S HN 0.305 nan 8.310 nan 0.000 0.370 84 G N -0.202 108.593 108.800 -0.008 0.000 4.802 84 G HA2 0.257 4.218 3.960 0.000 0.000 0.238 84 G HA3 0.257 4.218 3.960 0.000 0.000 0.238 84 G C -0.402 174.492 174.900 -0.009 0.000 0.974 84 G CA -0.575 44.520 45.100 -0.007 0.000 0.798 84 G HN 0.471 nan 8.290 nan 0.000 0.301 85 K N 1.329 121.721 120.400 -0.012 0.000 2.205 85 K HA 0.414 4.734 4.320 0.000 0.000 0.279 85 K C 0.184 176.773 176.600 -0.018 0.000 1.027 85 K CA -0.733 55.547 56.287 -0.012 0.000 0.932 85 K CB 1.009 33.502 32.500 -0.011 0.000 1.032 85 K HN -0.059 nan 8.250 nan 0.000 0.466 86 I N 6.698 127.259 120.570 -0.016 0.000 2.494 86 I HA -0.039 4.131 4.170 0.000 0.000 0.289 86 I C 1.220 177.321 176.117 -0.027 0.000 1.106 86 I CA 0.385 61.672 61.300 -0.021 0.000 1.369 86 I CB -0.324 37.668 38.000 -0.013 0.000 1.410 86 I HN 0.616 nan 8.210 nan 0.000 0.523 87 I N 0.689 121.234 120.570 -0.041 0.000 3.728 87 I HA 0.280 4.450 4.170 0.000 0.000 0.307 87 I C 0.129 176.217 176.117 -0.049 0.000 1.276 87 I CA 0.500 61.773 61.300 -0.045 0.000 1.285 87 I CB 0.097 38.063 38.000 -0.055 0.000 1.038 87 I HN 0.312 nan 8.210 nan 0.000 0.445 88 D N 2.326 122.696 120.400 -0.050 0.000 2.381 88 D HA 0.268 4.909 4.640 0.000 0.000 0.245 88 D C 0.324 176.612 176.300 -0.020 0.000 1.297 88 D CA -0.088 53.888 54.000 -0.041 0.000 0.931 88 D CB 1.709 42.469 40.800 -0.066 0.000 1.334 88 D HN 0.254 nan 8.370 nan 0.000 0.535 89 G N 2.709 111.503 108.800 -0.010 0.000 2.614 89 G HA2 0.006 3.966 3.960 0.000 0.000 0.229 89 G HA3 0.006 3.966 3.960 0.000 0.000 0.229 89 G C -2.312 172.593 174.900 0.008 0.000 1.232 89 G CA -0.542 44.558 45.100 -0.001 0.000 0.857 89 G HN 0.208 nan 8.290 nan 0.000 0.560 90 P HA 0.284 nan 4.420 nan 0.000 0.271 90 P C 0.148 177.460 177.300 0.021 0.000 1.220 90 P CA -0.264 62.849 63.100 0.021 0.000 0.768 90 P CB 1.231 32.943 31.700 0.019 0.000 0.848 91 V N 1.804 121.735 119.914 0.027 0.000 3.046 91 V HA 0.605 4.725 4.120 0.000 0.000 0.316 91 V C -0.232 175.873 176.094 0.017 0.000 1.104 91 V CA -1.354 60.959 62.300 0.021 0.000 1.006 91 V CB 2.126 33.964 31.823 0.024 0.000 1.058 91 V HN 0.272 nan 8.190 nan 0.000 0.440 92 R N 1.972 122.478 120.500 0.010 0.000 2.340 92 R HA 0.535 4.875 4.340 0.000 0.000 0.300 92 R C -0.727 175.568 176.300 -0.009 0.000 1.069 92 R CA -0.417 55.685 56.100 0.003 0.000 0.984 92 R CB 1.048 31.349 30.300 0.002 0.000 1.003 92 R HN 0.716 nan 8.270 nan 0.000 0.459 93 L N 3.868 125.078 121.223 -0.022 0.000 2.295 93 L HA 0.282 4.623 4.340 0.000 0.000 0.281 93 L C -0.765 176.066 176.870 -0.065 0.000 1.018 93 L CA -0.461 54.348 54.840 -0.051 0.000 0.841 93 L CB 1.262 43.275 42.059 -0.078 0.000 1.218 93 L HN 0.572 nan 8.230 nan 0.000 0.424 94 D N 5.835 126.203 120.400 -0.052 0.000 2.225 94 D HA 0.422 5.062 4.640 0.000 0.000 0.248 94 D C -0.313 175.948 176.300 -0.064 0.000 1.096 94 D CA 0.005 53.980 54.000 -0.041 0.000 0.863 94 D CB 2.337 43.126 40.800 -0.018 0.000 1.156 94 D HN 0.374 nan 8.370 nan 0.000 0.450 95 I N 1.655 122.198 120.570 -0.045 0.000 2.439 95 I HA 0.106 4.276 4.170 0.000 0.000 0.285 95 I C -0.083 176.080 176.117 0.077 0.000 1.021 95 I CA -0.474 60.803 61.300 -0.038 0.000 1.091 95 I CB 1.726 39.608 38.000 -0.198 0.000 1.242 95 I HN -0.002 nan 8.210 nan 0.000 0.439 96 S N 5.079 120.813 115.700 0.057 0.000 2.442 96 S HA 0.442 4.913 4.470 0.000 0.000 0.297 96 S C -0.039 174.620 174.600 0.098 0.000 1.131 96 S CA -0.600 57.642 58.200 0.070 0.000 1.092 96 S CB 1.619 64.840 63.200 0.035 0.000 0.998 96 S HN 0.294 nan 8.310 nan 0.000 0.478 97 V N 5.148 125.137 119.914 0.124 0.000 2.461 97 V HA 0.268 4.388 4.120 0.000 0.000 0.275 97 V C 0.151 176.287 176.094 0.071 0.000 1.047 97 V CA -0.639 61.736 62.300 0.124 0.000 0.955 97 V CB 0.473 32.391 31.823 0.159 0.000 0.988 97 V HN 0.676 nan 8.190 nan 0.000 0.471 98 I N 3.029 123.635 120.570 0.061 0.000 2.395 98 I HA 0.225 4.395 4.170 0.000 0.000 0.289 98 I C 0.408 176.541 176.117 0.027 0.000 1.023 98 I CA -0.284 61.037 61.300 0.036 0.000 1.350 98 I CB 0.749 38.767 38.000 0.031 0.000 1.409 98 I HN 0.642 nan 8.210 nan 0.000 0.507 99 D N 4.566 124.973 120.400 0.011 0.000 2.488 99 D HA 0.071 4.711 4.640 0.000 0.000 0.238 99 D C -0.151 176.149 176.300 -0.000 0.000 1.138 99 D CA 0.657 54.657 54.000 -0.000 0.000 0.873 99 D CB 0.670 41.460 40.800 -0.018 0.000 1.183 99 D HN 0.365 nan 8.370 nan 0.000 0.458 100 Q N 1.415 121.215 119.800 -0.000 0.000 2.351 100 Q HA 0.374 4.714 4.340 0.000 0.000 0.273 100 Q C -0.930 175.060 176.000 -0.016 0.000 1.077 100 Q CA -0.826 54.975 55.803 -0.003 0.000 0.843 100 Q CB 1.372 30.116 28.738 0.009 0.000 1.367 100 Q HN 0.333 nan 8.270 nan 0.000 0.449 101 N N 2.009 120.697 118.700 -0.020 0.000 2.968 101 N HA 0.062 4.802 4.740 0.000 0.000 0.271 101 N C -1.174 174.319 175.510 -0.028 0.000 1.174 101 N CA -0.033 52.997 53.050 -0.034 0.000 1.096 101 N CB 0.162 38.627 38.487 -0.038 0.000 1.403 101 N HN 0.489 nan 8.380 nan 0.000 0.522 102 D N -0.053 120.331 120.400 -0.026 0.000 2.571 102 D HA 0.148 4.788 4.640 0.000 0.000 0.239 102 D C -0.635 175.653 176.300 -0.020 0.000 1.267 102 D CA -0.279 53.711 54.000 -0.016 0.000 0.823 102 D CB -0.388 40.410 40.800 -0.003 0.000 1.056 102 D HN 0.135 nan 8.370 nan 0.000 0.494 103 N N 0.894 119.570 118.700 -0.041 0.000 2.258 103 N HA 0.235 4.975 4.740 0.000 0.000 0.299 103 N C -1.021 174.451 175.510 -0.064 0.000 1.047 103 N CA -0.595 52.426 53.050 -0.048 0.000 0.814 103 N CB 2.907 41.349 38.487 -0.075 0.000 1.413 103 N HN 0.052 nan 8.380 nan 0.000 0.478 104 R N 2.267 122.742 120.500 -0.042 0.000 2.349 104 R HA 0.371 4.711 4.340 0.000 0.000 0.299 104 R C -2.458 173.802 176.300 -0.066 0.000 1.027 104 R CA -1.310 54.764 56.100 -0.044 0.000 0.958 104 R CB 0.601 30.894 30.300 -0.011 0.000 1.047 104 R HN 0.228 nan 8.270 nan 0.000 0.468 105 P HA -0.026 nan 4.420 nan 0.000 0.263 105 P C -1.032 176.209 177.300 -0.098 0.000 1.195 105 P CA 0.687 63.696 63.100 -0.152 0.000 0.762 105 P CB 0.530 32.116 31.700 -0.190 0.000 0.799 106 M N 1.799 121.353 119.600 -0.076 0.000 2.326 106 M HA 0.494 4.974 4.480 0.000 0.000 0.292 106 M C -0.966 175.340 176.300 0.010 0.000 1.081 106 M CA -0.830 54.482 55.300 0.020 0.000 0.919 106 M CB 1.545 34.214 32.600 0.114 0.000 1.634 106 M HN -0.097 nan 8.290 nan 0.000 0.451 107 F N 2.701 122.741 119.950 0.150 0.000 2.484 107 F HA 0.330 4.857 4.527 0.001 0.000 0.360 107 F C 1.223 177.153 175.800 0.216 0.000 1.101 107 F CA 0.219 58.340 58.000 0.203 0.000 1.251 107 F CB 0.740 39.837 39.000 0.161 0.000 1.132 107 F HN 0.595 nan 8.300 nan 0.000 0.570 108 K N 2.272 122.898 120.400 0.377 0.000 2.477 108 K HA 0.103 4.423 4.320 0.000 0.000 0.208 108 K C 0.375 177.032 176.600 0.095 0.000 1.117 108 K CA 0.148 56.545 56.287 0.184 0.000 1.039 108 K CB 0.860 33.404 32.500 0.073 0.000 0.937 108 K HN 0.601 nan 8.250 nan 0.000 0.570 109 E N 1.021 121.276 120.200 0.091 0.000 2.476 109 E HA 0.063 4.413 4.350 0.000 0.000 0.199 109 E C 0.987 177.286 176.600 -0.501 0.000 1.021 109 E CA -0.071 56.214 56.400 -0.192 0.000 0.907 109 E CB 0.413 29.989 29.700 -0.207 0.000 0.974 109 E HN 0.159 nan 8.360 nan 0.000 0.489 110 G N 4.204 112.716 108.800 -0.480 0.000 2.647 110 G HA2 0.149 4.109 3.960 0.000 0.000 0.234 110 G HA3 0.149 4.109 3.960 0.000 0.000 0.234 110 G C -1.806 172.962 174.900 -0.221 0.000 1.252 110 G CA -0.550 44.296 45.100 -0.424 0.000 0.846 110 G HN 0.013 nan 8.290 nan 0.000 0.589 111 P HA 0.257 nan 4.420 nan 0.000 0.277 111 P C -1.361 175.800 177.300 -0.232 0.000 1.240 111 P CA -0.370 62.663 63.100 -0.111 0.000 0.798 111 P CB 0.695 32.368 31.700 -0.046 0.000 0.979 112 Y N 0.206 120.452 120.300 -0.090 0.000 2.353 112 Y HA 0.396 4.946 4.550 0.000 0.000 0.340 112 Y C 0.206 176.030 175.900 -0.126 0.000 0.972 112 Y CA -0.416 57.617 58.100 -0.112 0.000 1.157 112 Y CB 1.394 39.755 38.460 -0.165 0.000 1.157 112 Y HN -0.018 nan 8.280 nan 0.000 0.495 113 V N 3.127 123.021 119.914 -0.033 0.000 2.569 113 V HA 0.777 4.897 4.120 0.000 0.000 0.301 113 V C 0.059 176.046 176.094 -0.179 0.000 1.044 113 V CA -0.809 61.421 62.300 -0.116 0.000 0.874 113 V CB 1.604 33.343 31.823 -0.139 0.000 1.002 113 V HN 0.875 nan 8.190 nan 0.000 0.424 114 G N 2.435 111.097 108.800 -0.230 0.000 2.533 114 G HA2 0.741 4.702 3.960 0.000 0.000 0.304 114 G HA3 0.741 4.702 3.960 0.000 0.000 0.304 114 G C -1.196 173.502 174.900 -0.337 0.000 1.263 114 G CA -0.537 44.434 45.100 -0.216 0.000 0.964 114 G HN 0.657 nan 8.290 nan 0.000 0.479 115 H N -0.960 118.125 119.070 0.026 0.000 2.616 115 H HA 0.749 5.305 4.556 0.000 0.000 0.353 115 H C -0.941 174.426 175.328 0.063 0.000 1.170 115 H CA -0.675 55.399 56.048 0.044 0.000 1.212 115 H CB 2.509 32.292 29.762 0.035 0.000 1.653 115 H HN 0.426 nan 8.280 nan 0.000 0.537 116 V N 2.108 122.148 119.914 0.209 0.000 3.120 116 V HA 0.207 4.327 4.120 0.000 0.000 0.303 116 V C -0.955 175.223 176.094 0.140 0.000 1.238 116 V CA -0.825 61.575 62.300 0.167 0.000 1.008 116 V CB 2.867 34.806 31.823 0.192 0.000 1.064 116 V HN 0.626 nan 8.190 nan 0.000 0.434 117 M N 3.743 123.404 119.600 0.103 0.000 2.217 117 M HA 0.341 4.821 4.480 0.000 0.000 0.354 117 M C 0.308 176.650 176.300 0.071 0.000 1.225 117 M CA 0.177 55.522 55.300 0.075 0.000 1.137 117 M CB 0.754 33.385 32.600 0.052 0.000 1.576 117 M HN 0.719 nan 8.290 nan 0.000 0.461 118 E N 3.343 123.581 120.200 0.064 0.000 1.944 118 E HA 0.443 4.794 4.350 0.000 0.000 0.272 118 E C 0.497 177.118 176.600 0.035 0.000 1.195 118 E CA 0.219 56.653 56.400 0.056 0.000 0.926 118 E CB -0.528 29.206 29.700 0.056 0.000 1.051 118 E HN 0.946 nan 8.360 nan 0.000 0.404 119 G N 2.718 111.532 108.800 0.024 0.000 2.148 119 G HA2 -0.199 3.761 3.960 0.000 0.000 0.120 119 G HA3 -0.199 3.761 3.960 0.000 0.000 0.120 119 G C 0.016 174.919 174.900 0.005 0.000 1.034 119 G CA -0.241 44.866 45.100 0.010 0.000 0.710 119 G HN 0.479 nan 8.290 nan 0.000 0.495 120 S N 2.252 117.957 115.700 0.007 0.000 2.576 120 S HA 0.570 5.040 4.470 0.000 0.000 0.276 120 S C -1.351 173.243 174.600 -0.010 0.000 1.339 120 S CA -0.536 57.668 58.200 0.007 0.000 1.039 120 S CB 1.421 64.634 63.200 0.023 0.000 0.902 120 S HN 0.411 nan 8.310 nan 0.000 0.516 121 P HA 0.127 nan 4.420 nan 0.000 0.274 121 P C -0.431 176.856 177.300 -0.022 0.000 1.256 121 P CA -0.405 62.686 63.100 -0.015 0.000 0.795 121 P CB 0.013 31.708 31.700 -0.008 0.000 1.038 122 T N -0.529 114.005 114.554 -0.032 0.000 2.855 122 T HA 0.288 4.638 4.350 0.000 0.000 0.322 122 T C 1.295 175.982 174.700 -0.021 0.000 1.088 122 T CA 1.094 63.170 62.100 -0.040 0.000 1.104 122 T CB -0.712 68.124 68.868 -0.052 0.000 0.996 122 T HN 0.854 nan 8.240 nan 0.000 0.549 123 G N 1.786 110.577 108.800 -0.014 0.000 2.198 123 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 123 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 123 G C 0.155 175.074 174.900 0.031 0.000 1.025 123 G CA 0.169 45.276 45.100 0.011 0.000 0.769 123 G HN 0.933 nan 8.290 nan 0.000 0.507 124 T N 1.671 116.248 114.554 0.038 0.000 2.728 124 T HA 0.479 4.830 4.350 0.000 0.000 0.296 124 T C 0.676 175.423 174.700 0.078 0.000 0.940 124 T CA 0.173 62.303 62.100 0.051 0.000 1.013 124 T CB 1.235 70.131 68.868 0.047 0.000 0.912 124 T HN 0.259 nan 8.240 nan 0.000 0.484 125 T N 3.892 118.487 114.554 0.068 0.000 2.817 125 T HA 0.092 4.442 4.350 0.000 0.000 0.295 125 T C 1.723 176.469 174.700 0.076 0.000 0.958 125 T CA -0.455 61.687 62.100 0.071 0.000 1.157 125 T CB 0.674 69.573 68.868 0.052 0.000 0.898 125 T HN 0.344 nan 8.240 nan 0.000 0.536 126 V N 4.031 123.995 119.914 0.084 0.000 2.239 126 V HA 0.026 4.146 4.120 0.000 0.000 0.242 126 V C 0.922 177.032 176.094 0.028 0.000 1.038 126 V CA 1.450 63.788 62.300 0.062 0.000 1.002 126 V CB -0.518 31.314 31.823 0.015 0.000 0.641 126 V HN 0.919 nan 8.190 nan 0.000 0.449 127 M N -1.447 118.155 119.600 0.003 0.000 3.084 127 M HA 0.527 5.007 4.480 0.000 0.000 0.273 127 M C -0.844 175.449 176.300 -0.010 0.000 1.242 127 M CA -0.895 54.406 55.300 0.003 0.000 0.819 127 M CB 2.471 35.067 32.600 -0.006 0.000 1.625 127 M HN -0.008 nan 8.290 nan 0.000 0.493 128 R N 1.021 121.525 120.500 0.006 0.000 2.589 128 R HA 0.835 5.176 4.340 0.000 0.000 0.293 128 R C -1.679 174.626 176.300 0.007 0.000 0.963 128 R CA -0.495 55.597 56.100 -0.013 0.000 0.905 128 R CB 1.811 32.115 30.300 0.007 0.000 1.144 128 R HN 0.930 nan 8.270 nan 0.000 0.459 129 M N 4.390 123.942 119.600 -0.081 0.000 1.996 129 M HA 0.155 4.636 4.480 0.000 0.000 0.268 129 M C -0.784 175.484 176.300 -0.054 0.000 0.888 129 M CA -0.657 54.620 55.300 -0.039 0.000 0.939 129 M CB 2.027 34.461 32.600 -0.275 0.000 1.736 129 M HN 0.764 nan 8.290 nan 0.000 0.407 130 T N 0.418 115.031 114.554 0.098 0.000 2.875 130 T HA 0.827 5.177 4.350 0.000 0.000 0.284 130 T C -0.007 174.766 174.700 0.122 0.000 0.995 130 T CA -0.508 61.646 62.100 0.090 0.000 1.060 130 T CB 1.559 70.492 68.868 0.108 0.000 0.967 130 T HN 0.622 nan 8.240 nan 0.000 0.476 131 A N 3.264 126.065 122.820 -0.032 0.000 2.281 131 A HA 0.775 5.095 4.320 0.000 0.000 0.329 131 A C -0.757 176.788 177.584 -0.064 0.000 1.122 131 A CA -0.913 50.870 52.037 -0.423 0.000 0.850 131 A CB 0.687 19.157 19.000 -0.882 0.000 1.207 131 A HN 0.921 nan 8.150 nan 0.000 0.495 132 F N 0.449 120.288 119.950 -0.185 0.000 2.470 132 F HA 0.638 5.165 4.527 0.000 0.000 0.329 132 F C -0.667 175.072 175.800 -0.102 0.000 1.072 132 F CA -0.731 57.214 58.000 -0.093 0.000 0.989 132 F CB 1.697 40.672 39.000 -0.042 0.000 1.193 132 F HN 0.497 nan 8.300 nan 0.000 0.481 133 D N 3.181 122.788 120.400 -1.323 0.000 2.764 133 D HA 0.311 4.951 4.640 0.000 0.000 0.227 133 D C -0.364 175.273 176.300 -1.104 0.000 1.347 133 D CA -0.229 53.203 54.000 -0.948 0.000 0.953 133 D CB 2.103 42.618 40.800 -0.475 0.000 1.476 133 D HN 0.738 nan 8.370 nan 0.000 0.585 134 A N 3.385 125.770 122.820 -0.724 0.000 2.252 134 A HA 0.072 4.392 4.320 0.000 0.000 0.207 134 A C 0.631 178.108 177.584 -0.177 0.000 1.194 134 A CA 0.407 52.252 52.037 -0.320 0.000 0.809 134 A CB 0.029 19.031 19.000 0.003 0.000 0.814 134 A HN 0.445 nan 8.150 nan 0.000 0.482 135 D N -0.061 120.210 120.400 -0.214 0.000 2.466 135 D HA 0.141 4.781 4.640 0.000 0.000 0.262 135 D C -0.473 175.755 176.300 -0.119 0.000 1.177 135 D CA -0.458 53.464 54.000 -0.130 0.000 1.035 135 D CB 0.339 41.065 40.800 -0.123 0.000 1.105 135 D HN 0.124 nan 8.370 nan 0.000 0.551 136 D N 0.352 120.704 120.400 -0.080 0.000 2.382 136 D HA 0.033 4.673 4.640 0.000 0.000 0.259 136 D C -1.754 174.501 176.300 -0.076 0.000 1.224 136 D CA -1.332 52.630 54.000 -0.063 0.000 0.894 136 D CB 1.234 42.009 40.800 -0.042 0.000 1.127 136 D HN -0.078 nan 8.370 nan 0.000 0.487 137 P HA -0.054 nan 4.420 nan 0.000 0.233 137 P C 0.839 178.104 177.300 -0.058 0.000 1.167 137 P CA 0.594 63.651 63.100 -0.072 0.000 0.770 137 P CB 0.162 31.831 31.700 -0.051 0.000 0.837 138 S N -3.073 112.599 115.700 -0.047 0.000 2.577 138 S HA 0.174 4.644 4.470 0.000 0.000 0.219 138 S C 0.556 175.129 174.600 -0.044 0.000 0.962 138 S CA -0.155 58.022 58.200 -0.038 0.000 0.921 138 S CB -0.820 62.365 63.200 -0.026 0.000 0.789 138 S HN -0.046 nan 8.310 nan 0.000 0.497 139 T N 1.328 115.847 114.554 -0.058 0.000 2.916 139 T HA 0.371 4.721 4.350 0.000 0.000 0.292 139 T C -0.123 174.523 174.700 -0.089 0.000 1.055 139 T CA -0.688 61.374 62.100 -0.063 0.000 1.009 139 T CB 1.544 70.379 68.868 -0.055 0.000 1.118 139 T HN -0.130 nan 8.240 nan 0.000 0.497 140 D N 1.117 121.455 120.400 -0.103 0.000 2.228 140 D HA -0.117 4.523 4.640 0.000 0.000 0.203 140 D C 1.541 177.759 176.300 -0.137 0.000 0.988 140 D CA 1.055 54.965 54.000 -0.149 0.000 0.864 140 D CB -0.109 40.580 40.800 -0.186 0.000 0.928 140 D HN 0.332 nan 8.370 nan 0.000 0.469 141 N N -0.071 118.565 118.700 -0.106 0.000 2.519 141 N HA -0.060 4.680 4.740 0.000 0.000 0.186 141 N C 1.167 176.602 175.510 -0.126 0.000 1.062 141 N CA 0.820 53.809 53.050 -0.101 0.000 0.910 141 N CB 0.158 38.599 38.487 -0.075 0.000 0.958 141 N HN 0.216 nan 8.380 nan 0.000 0.445 142 A N 0.164 122.902 122.820 -0.137 0.000 2.283 142 A HA 0.296 4.616 4.320 0.000 0.000 0.225 142 A C 0.266 177.747 177.584 -0.173 0.000 2.109 142 A CA -0.312 51.624 52.037 -0.168 0.000 0.889 142 A CB -0.741 18.162 19.000 -0.162 0.000 1.437 142 A HN 0.121 nan 8.150 nan 0.000 0.595 143 L N 0.592 121.725 121.223 -0.149 0.000 3.869 143 L HA -0.152 4.188 4.340 0.000 0.000 0.545 143 L C -0.830 175.924 176.870 -0.194 0.000 0.998 143 L CA 0.417 55.167 54.840 -0.150 0.000 0.957 143 L CB -1.139 40.833 42.059 -0.145 0.000 0.746 143 L HN 0.325 nan 8.230 nan 0.000 0.820 144 L N 5.509 126.595 121.223 -0.228 0.000 2.325 144 L HA 0.637 4.977 4.340 0.000 0.000 0.279 144 L C 0.486 177.102 176.870 -0.423 0.000 1.054 144 L CA -0.590 54.026 54.840 -0.374 0.000 0.804 144 L CB 1.549 43.300 42.059 -0.514 0.000 1.200 144 L HN 0.671 nan 8.230 nan 0.000 0.436 145 R N 1.729 121.953 120.500 -0.461 0.000 2.513 145 R HA 0.459 4.799 4.340 0.000 0.000 0.301 145 R C -1.756 174.306 176.300 -0.395 0.000 0.968 145 R CA -0.515 55.379 56.100 -0.345 0.000 0.872 145 R CB 1.226 31.433 30.300 -0.154 0.000 1.177 145 R HN 0.418 nan 8.270 nan 0.000 0.444 146 Y N 2.387 122.665 120.300 -0.037 0.000 2.361 146 Y HA 0.442 4.992 4.550 0.000 0.000 0.332 146 Y C 0.363 176.220 175.900 -0.073 0.000 1.101 146 Y CA -0.541 57.541 58.100 -0.031 0.000 1.137 146 Y CB 1.729 40.178 38.460 -0.019 0.000 1.207 146 Y HN 0.589 nan 8.280 nan 0.000 0.463 147 N N 1.359 120.120 118.700 0.102 0.000 2.416 147 N HA 0.465 5.206 4.740 0.000 0.000 0.276 147 N C -1.687 173.821 175.510 -0.004 0.000 1.261 147 N CA -0.700 52.352 53.050 0.004 0.000 0.790 147 N CB 1.657 40.140 38.487 -0.007 0.000 1.554 147 N HN 0.585 nan 8.380 nan 0.000 0.481 148 I N 3.137 123.683 120.570 -0.040 0.000 2.325 148 I HA 0.206 4.376 4.170 0.000 0.000 0.291 148 I C 1.125 177.237 176.117 -0.008 0.000 1.019 148 I CA -0.298 60.983 61.300 -0.031 0.000 1.302 148 I CB 1.037 39.023 38.000 -0.024 0.000 1.401 148 I HN 0.493 nan 8.210 nan 0.000 0.485 149 L N 5.306 126.525 121.223 -0.008 0.000 2.221 149 L HA 0.211 4.551 4.340 0.000 0.000 0.202 149 L C 0.892 177.768 176.870 0.010 0.000 1.074 149 L CA 0.709 55.551 54.840 0.004 0.000 0.795 149 L CB -0.097 41.964 42.059 0.004 0.000 0.960 149 L HN 0.479 nan 8.230 nan 0.000 0.458 150 K N 0.252 120.655 120.400 0.005 0.000 2.464 150 K HA 0.355 4.675 4.320 0.000 0.000 0.253 150 K C -1.375 175.243 176.600 0.031 0.000 0.933 150 K CA -0.530 55.768 56.287 0.019 0.000 0.801 150 K CB 2.181 34.690 32.500 0.015 0.000 1.271 150 K HN -0.164 nan 8.250 nan 0.000 0.430 151 Q N 2.186 122.022 119.800 0.060 0.000 2.340 151 Q HA 0.415 4.755 4.340 0.000 0.000 0.268 151 Q C -1.648 174.436 176.000 0.139 0.000 1.031 151 Q CA -0.579 55.287 55.803 0.106 0.000 0.804 151 Q CB 2.122 30.933 28.738 0.122 0.000 1.286 151 Q HN 0.651 nan 8.270 nan 0.000 0.448 152 T N 4.827 119.491 114.554 0.182 0.000 2.928 152 T HA 0.474 4.824 4.350 0.000 0.000 0.296 152 T C -2.605 172.203 174.700 0.180 0.000 1.000 152 T CA -1.134 61.056 62.100 0.149 0.000 0.989 152 T CB 1.570 70.480 68.868 0.069 0.000 1.005 152 T HN 0.470 nan 8.240 nan 0.000 0.442 153 P HA 0.276 nan 4.420 nan 0.000 0.307 153 P C 0.380 177.809 177.300 0.215 0.000 1.306 153 P CA -0.263 62.898 63.100 0.102 0.000 0.742 153 P CB 0.355 32.062 31.700 0.011 0.000 1.349 154 T N -3.867 110.773 114.554 0.143 0.000 3.268 154 T HA 0.495 4.845 4.350 0.000 0.000 0.258 154 T C -0.069 174.704 174.700 0.121 0.000 0.966 154 T CA -0.384 61.798 62.100 0.136 0.000 0.952 154 T CB -0.576 68.342 68.868 0.083 0.000 1.132 154 T HN 0.141 nan 8.240 nan 0.000 0.536 155 K N 1.050 121.551 120.400 0.169 0.000 2.523 155 K HA 0.595 4.915 4.320 0.000 0.000 0.257 155 K C -2.447 174.273 176.600 0.202 0.000 0.932 155 K CA -2.181 54.181 56.287 0.125 0.000 0.812 155 K CB 1.989 34.532 32.500 0.072 0.000 1.326 155 K HN -0.247 nan 8.250 nan 0.000 0.433 156 P HA -0.072 nan 4.420 nan 0.000 0.216 156 P C -0.391 176.939 177.300 0.050 0.000 1.153 156 P CA 0.656 63.798 63.100 0.069 0.000 0.848 156 P CB 0.333 32.060 31.700 0.046 0.000 0.787 157 S N -1.843 113.881 115.700 0.041 0.000 2.536 157 S HA 0.407 4.877 4.470 0.000 0.000 0.298 157 S C -1.892 172.724 174.600 0.026 0.000 1.083 157 S CA -2.246 55.962 58.200 0.014 0.000 0.995 157 S CB 1.041 64.226 63.200 -0.026 0.000 1.058 157 S HN -0.208 nan 8.310 nan 0.000 0.488 158 P HA -0.092 nan 4.420 nan 0.000 0.215 158 P C -0.598 176.724 177.300 0.036 0.000 1.157 158 P CA 1.362 64.488 63.100 0.044 0.000 0.874 158 P CB -0.436 31.284 31.700 0.034 0.000 0.790 159 N N -0.702 118.004 118.700 0.009 0.000 2.573 159 N HA 0.242 4.982 4.740 0.000 0.000 0.262 159 N C 0.567 176.032 175.510 -0.074 0.000 1.029 159 N CA -0.498 52.557 53.050 0.008 0.000 0.882 159 N CB 0.856 39.373 38.487 0.049 0.000 1.204 159 N HN -0.155 nan 8.380 nan 0.000 0.519 160 M N 0.253 119.732 119.600 -0.200 0.000 2.501 160 M HA 0.265 4.746 4.480 0.000 0.000 0.261 160 M C -0.438 175.456 176.300 -0.677 0.000 1.129 160 M CA 0.644 55.627 55.300 -0.528 0.000 1.126 160 M CB -0.577 31.467 32.600 -0.926 0.000 1.359 160 M HN 0.340 nan 8.290 nan 0.000 0.471 161 F N -1.098 118.800 119.950 -0.087 0.000 2.746 161 F HA 0.600 5.127 4.527 0.000 0.000 0.378 161 F C -0.540 175.322 175.800 0.102 0.000 1.165 161 F CA -1.346 56.644 58.000 -0.016 0.000 1.089 161 F CB 0.792 39.756 39.000 -0.059 0.000 1.439 161 F HN -0.056 nan 8.300 nan 0.000 0.516 162 Y N 0.830 121.240 120.300 0.182 0.000 2.457 162 Y HA 0.482 5.032 4.550 0.000 0.000 0.322 162 Y C -2.060 173.882 175.900 0.071 0.000 1.218 162 Y CA -1.112 57.041 58.100 0.088 0.000 1.116 162 Y CB 0.893 39.383 38.460 0.051 0.000 1.335 162 Y HN 0.663 nan 8.280 nan 0.000 0.452 163 I N 5.137 125.464 120.570 -0.404 0.000 2.498 163 I HA 0.282 4.452 4.170 0.000 0.000 0.301 163 I C -0.486 175.370 176.117 -0.434 0.000 0.984 163 I CA -0.664 60.468 61.300 -0.280 0.000 1.204 163 I CB 1.021 38.916 38.000 -0.175 0.000 1.362 163 I HN 0.744 nan 8.210 nan 0.000 0.471 164 D N 8.459 128.797 120.400 -0.103 0.000 2.363 164 D HA 0.095 4.736 4.640 0.000 0.000 0.263 164 D C -1.794 174.535 176.300 0.048 0.000 1.258 164 D CA -1.344 52.666 54.000 0.017 0.000 0.907 164 D CB 1.584 42.430 40.800 0.075 0.000 1.107 164 D HN 0.302 nan 8.370 nan 0.000 0.495 165 P HA -0.102 nan 4.420 nan 0.000 0.219 165 P C 0.872 178.271 177.300 0.166 0.000 1.146 165 P CA 0.987 64.135 63.100 0.080 0.000 0.808 165 P CB 0.504 32.219 31.700 0.025 0.000 0.779 166 E N -0.567 119.724 120.200 0.151 0.000 2.099 166 E HA 0.005 4.355 4.350 0.000 0.000 0.191 166 E C 1.683 178.409 176.600 0.209 0.000 0.962 166 E CA 0.780 57.264 56.400 0.140 0.000 0.826 166 E CB 0.023 29.776 29.700 0.088 0.000 0.788 166 E HN 0.295 nan 8.360 nan 0.000 0.461 167 K N -0.615 119.880 120.400 0.158 0.000 2.334 167 K HA 0.127 4.447 4.320 0.000 0.000 0.195 167 K C 0.926 177.507 176.600 -0.031 0.000 1.045 167 K CA 0.595 56.939 56.287 0.095 0.000 1.004 167 K CB 1.060 33.593 32.500 0.054 0.000 0.837 167 K HN 0.196 nan 8.250 nan 0.000 0.510 168 G N 2.941 111.660 108.800 -0.134 0.000 2.160 168 G HA2 -0.181 3.779 3.960 0.000 0.000 0.244 168 G HA3 -0.181 3.779 3.960 0.000 0.000 0.244 168 G C -0.779 173.951 174.900 -0.284 0.000 1.022 168 G CA -0.048 44.704 45.100 -0.579 0.000 0.741 168 G HN 0.224 nan 8.290 nan 0.000 0.508 169 D N 0.314 120.646 120.400 -0.112 0.000 2.295 169 D HA 0.396 5.036 4.640 0.000 0.000 0.248 169 D C 1.111 177.398 176.300 -0.020 0.000 1.154 169 D CA -0.068 53.905 54.000 -0.046 0.000 0.857 169 D CB 0.990 41.798 40.800 0.013 0.000 1.117 169 D HN 0.337 nan 8.370 nan 0.000 0.468 170 I N 2.570 123.119 120.570 -0.034 0.000 2.441 170 I HA 0.158 4.328 4.170 0.000 0.000 0.287 170 I C 0.598 176.771 176.117 0.092 0.000 1.049 170 I CA -0.491 60.808 61.300 -0.002 0.000 1.381 170 I CB 0.930 38.871 38.000 -0.097 0.000 1.409 170 I HN 0.084 nan 8.210 nan 0.000 0.523 171 V N 1.791 121.821 119.914 0.194 0.000 3.130 171 V HA 0.630 4.750 4.120 0.000 0.000 0.310 171 V C -0.020 176.237 176.094 0.271 0.000 1.158 171 V CA -0.801 61.623 62.300 0.207 0.000 1.029 171 V CB 1.716 33.630 31.823 0.153 0.000 1.057 171 V HN 0.768 nan 8.190 nan 0.000 0.436 172 T N 0.052 114.698 114.554 0.153 0.000 2.884 172 T HA 0.497 4.847 4.350 0.000 0.000 0.298 172 T C 0.671 175.322 174.700 -0.082 0.000 0.998 172 T CA 0.250 62.331 62.100 -0.031 0.000 1.124 172 T CB 1.207 70.047 68.868 -0.047 0.000 0.931 172 T HN 2.010 nan 8.240 nan 0.000 0.531 173 V N 0.399 120.202 119.914 -0.184 0.000 3.432 173 V HA 0.426 4.547 4.120 0.000 0.000 0.298 173 V C 0.101 176.101 176.094 -0.157 0.000 1.464 173 V CA -0.079 62.137 62.300 -0.140 0.000 1.046 173 V CB -0.262 31.495 31.823 -0.111 0.000 0.887 173 V HN 0.883 nan 8.190 nan 0.000 0.441 174 V N -1.670 118.119 119.914 -0.208 0.000 2.540 174 V HA 0.730 4.850 4.120 0.000 0.000 0.302 174 V C 0.382 176.403 176.094 -0.121 0.000 1.035 174 V CA -0.161 62.038 62.300 -0.168 0.000 0.873 174 V CB 0.950 32.648 31.823 -0.208 0.000 0.992 174 V HN 0.288 nan 8.190 nan 0.000 0.428 175 S N 4.163 119.814 115.700 -0.080 0.000 2.563 175 S HA 0.164 4.635 4.470 0.000 0.000 0.269 175 S C -1.117 173.458 174.600 -0.041 0.000 1.364 175 S CA 0.186 58.355 58.200 -0.052 0.000 1.010 175 S CB 0.703 63.880 63.200 -0.039 0.000 0.877 175 S HN 0.809 nan 8.310 nan 0.000 0.549 176 P HA -0.089 nan 4.420 nan 0.000 0.216 176 P C 1.285 178.581 177.300 -0.006 0.000 1.150 176 P CA 0.919 64.012 63.100 -0.011 0.000 0.843 176 P CB -0.056 31.640 31.700 -0.007 0.000 0.787 177 V N -1.951 117.957 119.914 -0.010 0.000 2.970 177 V HA -0.120 4.001 4.120 0.000 0.000 0.260 177 V C 1.906 177.999 176.094 -0.002 0.000 1.100 177 V CA 1.428 63.725 62.300 -0.005 0.000 1.122 177 V CB -0.689 31.130 31.823 -0.007 0.000 0.721 177 V HN 0.053 nan 8.190 nan 0.000 0.483 178 L N -1.630 119.590 121.223 -0.005 0.000 2.663 178 L HA 0.357 4.697 4.340 0.000 0.000 0.218 178 L C 1.023 177.901 176.870 0.014 0.000 1.043 178 L CA 0.591 55.433 54.840 0.003 0.000 0.876 178 L CB -0.296 41.760 42.059 -0.007 0.000 1.263 178 L HN 0.249 nan 8.230 nan 0.000 0.486 179 L N 1.239 122.459 121.223 -0.006 0.000 2.869 179 L HA 0.166 4.506 4.340 0.000 0.000 0.240 179 L C -0.162 176.731 176.870 0.038 0.000 1.448 179 L CA 0.724 55.566 54.840 0.003 0.000 1.158 179 L CB -1.608 40.417 42.059 -0.056 0.000 1.497 179 L HN 0.166 nan 8.230 nan 0.000 0.447 180 D N -0.715 119.716 120.400 0.051 0.000 2.714 180 D HA 0.383 5.023 4.640 0.000 0.000 0.278 180 D C 0.302 176.634 176.300 0.053 0.000 1.102 180 D CA -0.456 53.572 54.000 0.046 0.000 1.108 180 D CB 1.729 42.546 40.800 0.028 0.000 1.444 180 D HN 0.175 nan 8.370 nan 0.000 0.568 181 R N -0.367 120.156 120.500 0.038 0.000 2.171 181 R HA 0.113 4.453 4.340 0.000 0.000 0.171 181 R C 0.761 177.071 176.300 0.016 0.000 1.662 181 R CA -0.208 55.908 56.100 0.027 0.000 1.323 181 R CB 0.195 30.511 30.300 0.025 0.000 1.180 181 R HN 0.347 nan 8.270 nan 0.000 0.474 182 E N -0.167 120.042 120.200 0.014 0.000 4.000 182 E HA -0.277 4.073 4.350 0.000 0.000 0.226 182 E C 0.552 177.156 176.600 0.006 0.000 1.270 182 E CA 2.592 58.997 56.400 0.009 0.000 2.118 182 E CB -1.491 28.215 29.700 0.010 0.000 1.850 182 E HN 0.529 nan 8.360 nan 0.000 0.280 183 T N -0.410 114.147 114.554 0.005 0.000 3.379 183 T HA 0.607 4.957 4.350 0.000 0.000 0.274 183 T C 0.559 175.258 174.700 -0.002 0.000 1.555 183 T CA -0.215 61.886 62.100 0.001 0.000 1.297 183 T CB -0.153 68.716 68.868 0.002 0.000 1.132 183 T HN 0.078 nan 8.240 nan 0.000 0.722 184 M N 1.392 120.988 119.600 -0.006 0.000 2.537 184 M HA 0.438 4.918 4.480 0.000 0.000 0.324 184 M C 0.858 177.141 176.300 -0.027 0.000 1.187 184 M CA -0.642 54.646 55.300 -0.020 0.000 0.993 184 M CB 2.382 34.967 32.600 -0.024 0.000 1.666 184 M HN 0.310 nan 8.290 nan 0.000 0.461 185 E N 0.942 121.117 120.200 -0.042 0.000 2.033 185 E HA 0.048 4.398 4.350 0.000 0.000 0.194 185 E C -0.066 176.506 176.600 -0.047 0.000 0.960 185 E CA 1.008 57.384 56.400 -0.039 0.000 0.842 185 E CB 0.190 29.866 29.700 -0.041 0.000 0.816 185 E HN 0.733 nan 8.360 nan 0.000 0.468 186 T N 0.107 114.618 114.554 -0.072 0.000 2.771 186 T HA 0.258 4.608 4.350 0.000 0.000 0.291 186 T C -2.126 172.520 174.700 -0.090 0.000 0.954 186 T CA -1.721 60.334 62.100 -0.075 0.000 1.045 186 T CB 1.311 70.126 68.868 -0.087 0.000 0.917 186 T HN -0.073 nan 8.240 nan 0.000 0.484 187 P HA -0.146 nan 4.420 nan 0.000 0.218 187 P C 0.627 177.904 177.300 -0.039 0.000 1.146 187 P CA 1.427 64.512 63.100 -0.024 0.000 0.820 187 P CB 0.161 31.865 31.700 0.008 0.000 0.778 188 K N -1.257 119.093 120.400 -0.083 0.000 2.313 188 K HA 0.263 4.583 4.320 0.000 0.000 0.235 188 K C -1.255 175.237 176.600 -0.179 0.000 1.035 188 K CA -0.800 55.454 56.287 -0.055 0.000 0.868 188 K CB 0.757 33.247 32.500 -0.016 0.000 1.232 188 K HN -0.049 nan 8.250 nan 0.000 0.459 189 Y N -0.353 119.960 120.300 0.022 0.000 2.524 189 Y HA 0.334 4.884 4.550 0.000 0.000 0.344 189 Y C -0.160 175.713 175.900 -0.045 0.000 1.012 189 Y CA -0.720 57.394 58.100 0.022 0.000 1.068 189 Y CB 2.401 40.918 38.460 0.096 0.000 1.249 189 Y HN 0.453 nan 8.280 nan 0.000 0.468 190 E N 3.753 124.044 120.200 0.153 0.000 2.186 190 E HA 0.353 4.704 4.350 0.000 0.000 0.255 190 E C -1.463 175.146 176.600 0.015 0.000 0.881 190 E CA -0.360 56.063 56.400 0.039 0.000 0.752 190 E CB 1.495 31.208 29.700 0.022 0.000 1.176 190 E HN 0.555 nan 8.360 nan 0.000 0.421 191 L N 2.683 123.865 121.223 -0.068 0.000 2.296 191 L HA 0.417 4.757 4.340 0.000 0.000 0.286 191 L C -0.016 176.785 176.870 -0.115 0.000 1.023 191 L CA -1.082 53.698 54.840 -0.101 0.000 0.812 191 L CB 1.753 43.691 42.059 -0.200 0.000 1.223 191 L HN 0.115 nan 8.230 nan 0.000 0.421 192 V N 5.036 124.902 119.914 -0.080 0.000 2.353 192 V HA 0.225 4.345 4.120 0.000 0.000 0.264 192 V C 0.393 176.426 176.094 -0.103 0.000 1.049 192 V CA -0.320 61.928 62.300 -0.087 0.000 0.896 192 V CB 0.839 32.637 31.823 -0.041 0.000 1.025 192 V HN 0.392 nan 8.190 nan 0.000 0.475 193 I N 4.670 125.133 120.570 -0.179 0.000 2.342 193 I HA 0.407 4.577 4.170 0.000 0.000 0.291 193 I C 0.343 176.450 176.117 -0.017 0.000 1.010 193 I CA -0.245 60.960 61.300 -0.158 0.000 1.308 193 I CB 1.277 39.058 38.000 -0.364 0.000 1.400 193 I HN 0.720 nan 8.210 nan 0.000 0.488 194 E N 5.285 125.539 120.200 0.090 0.000 2.166 194 E HA 0.680 5.030 4.350 0.000 0.000 0.275 194 E C -1.250 175.497 176.600 0.245 0.000 0.941 194 E CA -0.771 55.726 56.400 0.161 0.000 0.784 194 E CB 1.755 31.497 29.700 0.071 0.000 1.115 194 E HN 0.735 nan 8.360 nan 0.000 0.399 195 A N 4.890 127.859 122.820 0.248 0.000 2.288 195 A HA 0.450 4.771 4.320 0.000 0.000 0.320 195 A C -0.592 176.915 177.584 -0.127 0.000 1.217 195 A CA -0.695 51.315 52.037 -0.045 0.000 0.840 195 A CB 0.967 19.856 19.000 -0.184 0.000 1.179 195 A HN 0.684 nan 8.150 nan 0.000 0.504 196 K N 1.520 121.801 120.400 -0.197 0.000 2.295 196 K HA 0.471 4.792 4.320 0.000 0.000 0.239 196 K C -0.935 175.559 176.600 -0.177 0.000 0.991 196 K CA -0.709 55.495 56.287 -0.139 0.000 0.845 196 K CB 1.237 33.685 32.500 -0.086 0.000 1.197 196 K HN 0.711 nan 8.250 nan 0.000 0.441 197 D N 1.204 121.528 120.400 -0.127 0.000 2.478 197 D HA 0.183 4.823 4.640 0.000 0.000 0.269 197 D C 0.217 176.438 176.300 -0.133 0.000 1.232 197 D CA 0.126 54.044 54.000 -0.136 0.000 1.059 197 D CB 0.446 41.184 40.800 -0.103 0.000 1.104 197 D HN 0.618 nan 8.370 nan 0.000 0.566 198 M N -0.522 118.983 119.600 -0.158 0.000 2.105 198 M HA -0.168 4.312 4.480 0.000 0.000 0.193 198 M C 0.614 176.720 176.300 -0.323 0.000 0.319 198 M CA 1.000 56.151 55.300 -0.249 0.000 0.376 198 M CB -2.889 29.587 32.600 -0.206 0.000 1.023 198 M HN 0.604 nan 8.290 nan 0.000 0.946 199 G N 0.314 108.977 108.800 -0.228 0.000 2.137 199 G HA2 0.112 4.072 3.960 0.000 0.000 0.241 199 G HA3 0.112 4.072 3.960 0.000 0.000 0.241 199 G C 1.299 176.153 174.900 -0.077 0.000 0.689 199 G CA 1.185 46.182 45.100 -0.171 0.000 1.099 199 G HN 2.035 nan 8.290 nan 0.000 0.332 200 G N 2.287 111.058 108.800 -0.048 0.000 5.306 200 G HA2 -0.225 3.735 3.960 0.000 0.000 0.318 200 G HA3 -0.225 3.735 3.960 0.000 0.000 0.318 200 G C 0.558 175.518 174.900 0.100 0.000 1.413 200 G CA 0.910 46.025 45.100 0.024 0.000 0.981 200 G HN 2.305 nan 8.290 nan 0.000 0.788 201 H N 2.775 121.822 119.070 -0.039 0.000 2.034 201 H HA -0.094 4.462 4.556 0.000 0.000 0.276 201 H C 1.820 177.130 175.328 -0.030 0.000 0.714 201 H CA 1.285 57.314 56.048 -0.032 0.000 0.944 201 H CB -0.294 29.448 29.762 -0.035 0.000 1.404 201 H HN 0.841 nan 8.280 nan 0.000 0.240 202 D N 1.723 122.132 120.400 0.014 0.000 2.585 202 D HA -0.230 4.410 4.640 0.000 0.000 0.190 202 D C 0.871 177.181 176.300 0.016 0.000 1.057 202 D CA 2.051 56.050 54.000 -0.001 0.000 0.900 202 D CB -0.340 40.440 40.800 -0.033 0.000 0.900 202 D HN 0.320 nan 8.370 nan 0.000 0.463 203 V N 0.889 120.824 119.914 0.036 0.000 2.615 203 V HA 0.530 4.650 4.120 0.000 0.000 0.308 203 V C 1.048 177.161 176.094 0.031 0.000 1.257 203 V CA -0.199 62.118 62.300 0.028 0.000 1.454 203 V CB 0.382 32.219 31.823 0.023 0.000 1.537 203 V HN 0.398 nan 8.190 nan 0.000 0.566 204 G N 0.666 109.476 108.800 0.017 0.000 2.537 204 G HA2 0.705 4.665 3.960 0.000 0.000 0.297 204 G HA3 0.705 4.665 3.960 0.000 0.000 0.297 204 G C -0.649 174.237 174.900 -0.023 0.000 1.310 204 G CA -0.732 44.360 45.100 -0.013 0.000 1.027 204 G HN 0.321 nan 8.290 nan 0.000 0.505 205 L N 0.127 121.325 121.223 -0.042 0.000 2.331 205 L HA 0.556 4.896 4.340 0.000 0.000 0.275 205 L C 0.538 177.380 176.870 -0.047 0.000 1.022 205 L CA -0.744 54.074 54.840 -0.038 0.000 0.812 205 L CB 2.172 44.205 42.059 -0.043 0.000 1.257 205 L HN 0.735 nan 8.230 nan 0.000 0.435 206 T N -1.222 113.316 114.554 -0.026 0.000 2.930 206 T HA 0.829 5.180 4.350 0.000 0.000 0.290 206 T C -0.249 174.457 174.700 0.009 0.000 1.052 206 T CA -0.811 61.281 62.100 -0.014 0.000 1.017 206 T CB 2.270 71.142 68.868 0.007 0.000 1.137 206 T HN 0.744 nan 8.240 nan 0.000 0.511 207 G N 0.502 109.328 108.800 0.044 0.000 2.682 207 G HA2 0.658 4.618 3.960 0.000 0.000 0.300 207 G HA3 0.658 4.618 3.960 0.000 0.000 0.300 207 G C -0.600 174.447 174.900 0.245 0.000 1.391 207 G CA -0.603 44.565 45.100 0.114 0.000 0.990 207 G HN 1.077 nan 8.290 nan 0.000 0.501 208 T N -2.010 112.685 114.554 0.235 0.000 2.858 208 T HA 0.923 5.273 4.350 0.000 0.000 0.285 208 T C -0.324 174.421 174.700 0.075 0.000 1.052 208 T CA -0.549 61.653 62.100 0.170 0.000 1.009 208 T CB 2.158 71.063 68.868 0.061 0.000 1.241 208 T HN 2.221 nan 8.240 nan 0.000 0.542 209 A N 1.393 124.105 122.820 -0.181 0.000 2.540 209 A HA 0.575 4.895 4.320 0.000 0.000 0.315 209 A C -0.209 177.166 177.584 -0.348 0.000 1.037 209 A CA -0.618 51.225 52.037 -0.324 0.000 0.940 209 A CB 0.178 18.700 19.000 -0.796 0.000 1.262 209 A HN 1.465 nan 8.150 nan 0.000 0.377 210 T N 0.750 115.195 114.554 -0.182 0.000 2.743 210 T HA 0.687 5.037 4.350 0.000 0.000 0.293 210 T C 0.387 174.999 174.700 -0.147 0.000 0.945 210 T CA 0.252 62.261 62.100 -0.152 0.000 1.030 210 T CB 1.261 70.085 68.868 -0.075 0.000 0.912 210 T HN 1.968 nan 8.240 nan 0.000 0.483 211 A N 3.765 126.466 122.820 -0.199 0.000 2.363 211 A HA 0.592 4.912 4.320 0.000 0.000 0.270 211 A C 0.600 178.116 177.584 -0.114 0.000 1.121 211 A CA -0.720 51.225 52.037 -0.154 0.000 0.800 211 A CB 0.218 19.078 19.000 -0.233 0.000 1.052 211 A HN 0.851 nan 8.150 nan 0.000 0.493 212 T N 3.094 117.599 114.554 -0.082 0.000 2.749 212 T HA 0.510 4.860 4.350 0.000 0.000 0.287 212 T C -0.289 174.345 174.700 -0.110 0.000 0.970 212 T CA 0.211 62.265 62.100 -0.075 0.000 0.980 212 T CB 0.153 68.987 68.868 -0.057 0.000 0.924 212 T HN 0.433 nan 8.240 nan 0.000 0.456 213 I N 4.203 124.723 120.570 -0.082 0.000 2.389 213 I HA 0.367 4.537 4.170 0.000 0.000 0.288 213 I C -0.605 175.528 176.117 0.027 0.000 0.999 213 I CA -0.804 60.447 61.300 -0.081 0.000 1.129 213 I CB 1.433 39.326 38.000 -0.179 0.000 1.288 213 I HN 0.367 nan 8.210 nan 0.000 0.444 214 L N 7.370 128.585 121.223 -0.013 0.000 2.264 214 L HA 0.459 4.799 4.340 0.000 0.000 0.289 214 L C -0.322 176.645 176.870 0.161 0.000 1.044 214 L CA -0.611 54.273 54.840 0.074 0.000 0.807 214 L CB 1.203 43.318 42.059 0.092 0.000 1.192 214 L HN 0.428 nan 8.230 nan 0.000 0.425 215 I N 3.109 123.778 120.570 0.166 0.000 2.441 215 I HA 0.113 4.283 4.170 0.000 0.000 0.287 215 I C 0.161 176.356 176.117 0.129 0.000 1.049 215 I CA 0.403 61.805 61.300 0.170 0.000 1.381 215 I CB 0.511 38.614 38.000 0.171 0.000 1.409 215 I HN 0.504 nan 8.210 nan 0.000 0.523 216 D N 5.073 125.545 120.400 0.119 0.000 2.326 216 D HA 0.345 4.986 4.640 0.000 0.000 0.248 216 D C -0.450 175.884 176.300 0.057 0.000 1.001 216 D CA -0.449 53.601 54.000 0.083 0.000 0.961 216 D CB 1.186 42.031 40.800 0.075 0.000 1.183 216 D HN 0.370 nan 8.370 nan 0.000 0.502 217 D N 0.000 120.422 120.400 0.037 0.000 6.856 217 D HA 0.000 4.640 4.640 0.000 0.000 0.175 217 D CA 0.000 54.016 54.000 0.027 0.000 0.868 217 D CB 0.000 40.811 40.800 0.018 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683