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 1qy4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKEPFGVKV DFETGIIEGA KKSVRRLSDM EGYFVDERAW KELVEKEDPV DATA SEQUENCE VYEVYAVEQE EKEGDLNFAT TVLYPGKVGK EFFFTKGHFH AKLDRAEVYV DATA SEQUENCE ALKGKGGMLL QTPEGDAKWI SMEPGTVVYV PPYWAHRTVN IGDEPFIFLA DATA SEQUENCE IYPADAGHDY GTIAEKGFSK IVIEENGEVK VVDNPRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.188 176.300 -0.186 0.000 1.140 1 M CA 0.000 55.144 55.300 -0.260 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 2 Y N 2.498 122.808 120.300 0.017 0.000 2.397 2 Y HA 0.302 4.826 4.550 -0.044 0.000 0.335 2 Y C 0.444 176.363 175.900 0.030 0.000 1.213 2 Y CA -0.175 57.938 58.100 0.021 0.000 1.391 2 Y CB 0.627 39.097 38.460 0.017 0.000 1.293 2 Y HN 0.443 nan 8.280 nan 0.000 0.557 3 K N 1.695 122.222 120.400 0.211 0.000 2.118 3 K HA 0.145 4.438 4.320 -0.044 0.000 0.264 3 K C -0.440 176.250 176.600 0.150 0.000 1.000 3 K CA -0.881 55.497 56.287 0.151 0.000 0.929 3 K CB 0.681 33.262 32.500 0.135 0.000 1.021 3 K HN 0.509 nan 8.250 nan 0.000 0.463 4 E N 2.808 123.102 120.200 0.157 0.000 2.259 4 E HA 0.171 4.494 4.350 -0.044 0.000 0.281 4 E C -2.197 174.517 176.600 0.190 0.000 1.037 4 E CA -1.997 54.496 56.400 0.156 0.000 0.854 4 E CB 0.598 30.394 29.700 0.161 0.000 1.051 4 E HN 0.294 nan 8.360 nan 0.000 0.409 5 P HA 0.209 nan 4.420 nan 0.000 0.272 5 P C -0.767 176.607 177.300 0.124 0.000 1.223 5 P CA -0.046 63.059 63.100 0.007 0.000 0.784 5 P CB 0.285 31.966 31.700 -0.031 0.000 0.923 6 F N -1.839 118.134 119.950 0.039 0.000 2.668 6 F HA 0.786 5.289 4.527 -0.039 0.000 0.309 6 F C -0.555 175.272 175.800 0.045 0.000 1.117 6 F CA -1.149 56.876 58.000 0.042 0.000 0.951 6 F CB 1.098 40.130 39.000 0.053 0.000 1.323 6 F HN 0.385 nan 8.300 nan 0.000 0.451 7 G N 0.817 109.783 108.800 0.277 0.000 2.513 7 G HA2 0.653 4.586 3.960 -0.044 0.000 0.317 7 G HA3 0.653 4.586 3.960 -0.044 0.000 0.317 7 G C -1.590 173.482 174.900 0.286 0.000 1.277 7 G CA -0.896 44.314 45.100 0.185 0.000 0.955 7 G HN 1.370 nan 8.290 nan 0.000 0.484 8 V N -0.574 119.509 119.914 0.281 0.000 2.680 8 V HA 0.768 4.861 4.120 -0.044 0.000 0.309 8 V C -0.288 175.887 176.094 0.135 0.000 1.052 8 V CA -1.600 60.838 62.300 0.231 0.000 0.908 8 V CB 1.744 33.765 31.823 0.330 0.000 1.001 8 V HN 0.725 nan 8.190 nan 0.000 0.431 9 K N 2.753 123.201 120.400 0.080 0.000 2.276 9 K HA 0.636 4.929 4.320 -0.044 0.000 0.283 9 K C -0.997 175.632 176.600 0.049 0.000 1.044 9 K CA -0.259 56.047 56.287 0.032 0.000 0.944 9 K CB 1.360 33.857 32.500 -0.005 0.000 1.012 9 K HN 0.730 nan 8.250 nan 0.000 0.472 10 V N 4.436 124.381 119.914 0.053 0.000 2.409 10 V HA 0.144 4.237 4.120 -0.044 0.000 0.291 10 V C -0.658 175.485 176.094 0.082 0.000 1.020 10 V CA -0.928 61.442 62.300 0.116 0.000 0.848 10 V CB 1.423 33.402 31.823 0.261 0.000 0.990 10 V HN 0.824 nan 8.190 nan 0.000 0.430 11 D N 4.136 124.569 120.400 0.056 0.000 2.336 11 D HA 0.182 4.796 4.640 -0.044 0.000 0.249 11 D C 0.651 177.081 176.300 0.217 0.000 1.213 11 D CA -0.302 53.727 54.000 0.047 0.000 0.870 11 D CB 0.864 41.660 40.800 -0.007 0.000 1.076 11 D HN 0.322 nan 8.370 nan 0.000 0.483 12 F N 1.959 121.890 119.950 -0.031 0.000 2.546 12 F HA -0.027 4.474 4.527 -0.042 0.000 0.298 12 F C 2.054 177.840 175.800 -0.022 0.000 1.120 12 F CA 0.458 58.442 58.000 -0.026 0.000 1.456 12 F CB -0.173 38.817 39.000 -0.016 0.000 1.088 12 F HN 0.479 nan 8.300 nan 0.000 0.572 13 E N -0.819 119.478 120.200 0.161 0.000 2.216 13 E HA -0.022 4.301 4.350 -0.044 0.000 0.192 13 E C 2.065 178.701 176.600 0.059 0.000 0.973 13 E CA 1.459 57.914 56.400 0.092 0.000 0.851 13 E CB -0.073 29.668 29.700 0.069 0.000 0.804 13 E HN 0.421 nan 8.360 nan 0.000 0.477 14 T N -3.876 110.705 114.554 0.046 0.000 2.971 14 T HA 0.296 4.619 4.350 -0.044 0.000 0.252 14 T C 1.533 176.229 174.700 -0.006 0.000 1.022 14 T CA 0.707 62.823 62.100 0.025 0.000 0.980 14 T CB 0.797 69.671 68.868 0.010 0.000 1.044 14 T HN 0.172 nan 8.240 nan 0.000 0.501 15 G N 1.690 110.481 108.800 -0.016 0.000 2.162 15 G HA2 -0.228 3.705 3.960 -0.044 0.000 0.260 15 G HA3 -0.228 3.705 3.960 -0.044 0.000 0.260 15 G C 0.040 174.826 174.900 -0.191 0.000 0.976 15 G CA 0.207 45.278 45.100 -0.049 0.000 0.655 15 G HN 0.669 nan 8.290 nan 0.000 0.533 16 I N 1.242 121.633 120.570 -0.299 0.000 2.496 16 I HA 0.343 4.487 4.170 -0.044 0.000 0.285 16 I C 0.789 176.678 176.117 -0.380 0.000 1.080 16 I CA -0.232 60.665 61.300 -0.672 0.000 1.404 16 I CB 0.742 38.467 38.000 -0.458 0.000 1.403 16 I HN 0.033 nan 8.210 nan 0.000 0.539 17 I N 6.422 126.744 120.570 -0.413 0.000 2.378 17 I HA 0.235 4.378 4.170 -0.044 0.000 0.291 17 I C 0.174 176.269 176.117 -0.037 0.000 0.992 17 I CA -0.769 60.487 61.300 -0.073 0.000 1.154 17 I CB 1.061 39.123 38.000 0.103 0.000 1.315 17 I HN 0.536 nan 8.210 nan 0.000 0.448 18 E N 4.314 124.518 120.200 0.007 0.000 2.529 18 E HA 0.056 4.379 4.350 -0.044 0.000 0.259 18 E C 1.133 177.746 176.600 0.021 0.000 0.966 18 E CA 0.804 57.212 56.400 0.013 0.000 0.937 18 E CB 0.379 30.096 29.700 0.029 0.000 0.923 18 E HN 0.988 nan 8.360 nan 0.000 0.468 19 G N 2.091 110.891 108.800 -0.000 0.000 2.175 19 G HA2 -0.354 3.579 3.960 -0.044 0.000 0.265 19 G HA3 -0.354 3.579 3.960 -0.044 0.000 0.265 19 G C 0.389 175.276 174.900 -0.022 0.000 0.979 19 G CA 0.306 45.387 45.100 -0.031 0.000 0.663 19 G HN 0.774 nan 8.290 nan 0.000 0.533 20 A N -0.384 122.459 122.820 0.038 0.000 2.304 20 A HA 0.675 4.968 4.320 -0.044 0.000 0.271 20 A C 0.603 178.238 177.584 0.085 0.000 1.091 20 A CA 0.519 52.593 52.037 0.062 0.000 0.812 20 A CB 0.509 19.601 19.000 0.154 0.000 1.056 20 A HN 0.843 nan 8.150 nan 0.000 0.489 21 K N 1.413 121.840 120.400 0.045 0.000 2.248 21 K HA 0.294 4.588 4.320 -0.044 0.000 0.281 21 K C -0.323 176.273 176.600 -0.005 0.000 1.054 21 K CA -0.346 55.954 56.287 0.021 0.000 0.903 21 K CB 0.573 33.071 32.500 -0.002 0.000 1.077 21 K HN 0.598 nan 8.250 nan 0.000 0.474 22 K N 2.322 122.697 120.400 -0.043 0.000 2.249 22 K HA 0.153 4.446 4.320 -0.044 0.000 0.280 22 K C -1.133 175.362 176.600 -0.175 0.000 1.033 22 K CA -0.275 55.889 56.287 -0.205 0.000 0.946 22 K CB 1.030 33.415 32.500 -0.190 0.000 1.005 22 K HN 0.577 nan 8.250 nan 0.000 0.469 23 S N 2.223 117.785 115.700 -0.229 0.000 2.561 23 S HA 0.395 4.838 4.470 -0.044 0.000 0.303 23 S C -1.243 173.232 174.600 -0.210 0.000 1.110 23 S CA -0.836 57.260 58.200 -0.173 0.000 1.034 23 S CB 1.772 64.895 63.200 -0.128 0.000 1.010 23 S HN 0.343 nan 8.310 nan 0.000 0.482 24 V N 4.272 124.073 119.914 -0.188 0.000 2.459 24 V HA 0.571 4.664 4.120 -0.044 0.000 0.295 24 V C -0.334 175.607 176.094 -0.256 0.000 1.029 24 V CA -0.781 61.401 62.300 -0.196 0.000 0.874 24 V CB 1.556 33.301 31.823 -0.130 0.000 0.985 24 V HN 0.690 nan 8.190 nan 0.000 0.438 25 R N 4.543 124.812 120.500 -0.385 0.000 2.388 25 R HA 0.527 4.841 4.340 -0.044 0.000 0.314 25 R C -0.322 175.800 176.300 -0.297 0.000 0.959 25 R CA -0.545 55.285 56.100 -0.449 0.000 0.851 25 R CB 1.907 31.651 30.300 -0.926 0.000 1.168 25 R HN 0.662 nan 8.270 nan 0.000 0.472 26 R N 1.337 121.732 120.500 -0.175 0.000 2.543 26 R HA 0.189 4.502 4.340 -0.044 0.000 0.268 26 R C 1.397 177.649 176.300 -0.080 0.000 1.067 26 R CA -0.851 55.178 56.100 -0.119 0.000 1.142 26 R CB 0.739 30.985 30.300 -0.091 0.000 1.110 26 R HN 0.210 nan 8.270 nan 0.000 0.549 27 L N 1.599 122.767 121.223 -0.092 0.000 2.127 27 L HA -0.216 4.097 4.340 -0.044 0.000 0.211 27 L C 2.089 179.071 176.870 0.188 0.000 1.089 27 L CA 1.989 56.824 54.840 -0.008 0.000 0.757 27 L CB -0.689 41.260 42.059 -0.183 0.000 0.899 27 L HN 0.774 nan 8.230 nan 0.000 0.434 28 S N -1.644 114.083 115.700 0.045 0.000 2.419 28 S HA -0.176 4.268 4.470 -0.044 0.000 0.235 28 S C 1.460 176.225 174.600 0.275 0.000 1.019 28 S CA 1.205 59.495 58.200 0.149 0.000 0.982 28 S CB -0.667 62.543 63.200 0.016 0.000 0.789 28 S HN 0.516 nan 8.310 nan 0.000 0.490 29 D N 1.119 121.607 120.400 0.147 0.000 2.378 29 D HA 0.115 4.728 4.640 -0.044 0.000 0.227 29 D C 0.390 176.780 176.300 0.150 0.000 1.012 29 D CA 0.661 54.720 54.000 0.099 0.000 0.905 29 D CB -0.076 40.706 40.800 -0.032 0.000 0.895 29 D HN 0.507 nan 8.370 nan 0.000 0.532 30 M N 0.803 120.584 119.600 0.301 0.000 3.075 30 M HA 0.111 4.564 4.480 -0.044 0.000 0.340 30 M C -0.022 176.458 176.300 0.300 0.000 1.329 30 M CA -0.285 55.202 55.300 0.312 0.000 0.778 30 M CB 1.339 34.058 32.600 0.199 0.000 1.389 30 M HN -0.193 nan 8.290 nan 0.000 0.499 31 E N 0.536 120.797 120.200 0.101 0.000 2.384 31 E HA 0.302 4.626 4.350 -0.044 0.000 0.266 31 E C 1.130 177.554 176.600 -0.292 0.000 1.012 31 E CA 1.028 57.134 56.400 -0.491 0.000 0.901 31 E CB 0.578 30.117 29.700 -0.268 0.000 0.967 31 E HN 0.643 nan 8.360 nan 0.000 0.435 32 G N 3.362 111.896 108.800 -0.443 0.000 2.157 32 G HA2 -0.319 3.614 3.960 -0.044 0.000 0.248 32 G HA3 -0.319 3.614 3.960 -0.044 0.000 0.248 32 G C 0.299 175.031 174.900 -0.279 0.000 0.979 32 G CA 0.459 45.381 45.100 -0.297 0.000 0.650 32 G HN 0.662 nan 8.290 nan 0.000 0.529 33 Y N -0.899 119.311 120.300 -0.151 0.000 2.479 33 Y HA 0.515 5.039 4.550 -0.043 0.000 0.283 33 Y C 1.367 177.230 175.900 -0.062 0.000 1.109 33 Y CA 0.201 58.254 58.100 -0.078 0.000 1.239 33 Y CB 0.330 38.730 38.460 -0.099 0.000 1.108 33 Y HN 0.230 nan 8.280 nan 0.000 0.548 34 F N -1.374 118.697 119.950 0.200 0.000 2.432 34 F HA 0.256 4.757 4.527 -0.045 0.000 0.329 34 F C 1.034 176.915 175.800 0.134 0.000 1.076 34 F CA -0.688 57.444 58.000 0.220 0.000 1.018 34 F CB 1.092 40.183 39.000 0.152 0.000 1.201 34 F HN -0.397 nan 8.300 nan 0.000 0.489 35 V N -0.330 119.793 119.914 0.349 0.000 2.307 35 V HA -0.205 3.888 4.120 -0.044 0.000 0.245 35 V C 0.858 177.062 176.094 0.183 0.000 1.045 35 V CA 1.550 63.978 62.300 0.214 0.000 1.024 35 V CB -0.370 31.565 31.823 0.186 0.000 0.651 35 V HN 0.687 nan 8.190 nan 0.000 0.449 36 D N 0.568 121.094 120.400 0.209 0.000 2.517 36 D HA 0.024 4.638 4.640 -0.044 0.000 0.220 36 D C 1.437 177.860 176.300 0.204 0.000 1.158 36 D CA 0.041 54.139 54.000 0.163 0.000 0.992 36 D CB 0.539 41.416 40.800 0.127 0.000 1.058 36 D HN 0.369 nan 8.370 nan 0.000 0.516 37 E N 3.097 123.405 120.200 0.181 0.000 2.118 37 E HA -0.210 4.114 4.350 -0.044 0.000 0.195 37 E C 1.454 178.219 176.600 0.274 0.000 0.992 37 E CA 0.756 57.290 56.400 0.223 0.000 0.804 37 E CB 0.324 30.101 29.700 0.129 0.000 0.741 37 E HN 0.471 nan 8.360 nan 0.000 0.458 38 R N -0.318 120.286 120.500 0.174 0.000 2.081 38 R HA -0.093 4.220 4.340 -0.044 0.000 0.235 38 R C 2.399 178.771 176.300 0.119 0.000 1.131 38 R CA 1.167 57.346 56.100 0.133 0.000 0.960 38 R CB -0.245 30.105 30.300 0.084 0.000 0.856 38 R HN 0.123 nan 8.270 nan 0.000 0.436 39 A N -0.019 122.872 122.820 0.117 0.000 1.969 39 A HA -0.194 4.099 4.320 -0.044 0.000 0.218 39 A C 1.824 179.453 177.584 0.075 0.000 1.169 39 A CA 1.019 53.097 52.037 0.069 0.000 0.635 39 A CB -0.717 18.312 19.000 0.048 0.000 0.810 39 A HN 0.602 nan 8.150 nan 0.000 0.445 40 W N 0.706 121.988 121.300 -0.031 0.000 2.354 40 W HA -0.142 4.491 4.660 -0.046 0.000 0.315 40 W C 2.164 178.672 176.519 -0.018 0.000 1.206 40 W CA 2.115 59.432 57.345 -0.047 0.000 1.290 40 W CB -0.113 29.367 29.460 0.035 0.000 1.152 40 W HN 0.212 nan 8.180 nan 0.000 0.489 41 K N 0.153 120.626 120.400 0.122 0.000 2.097 41 K HA -0.269 4.024 4.320 -0.044 0.000 0.206 41 K C 2.068 178.553 176.600 -0.191 0.000 1.049 41 K CA 1.943 58.158 56.287 -0.119 0.000 0.933 41 K CB -0.330 32.252 32.500 0.137 0.000 0.717 41 K HN 0.319 nan 8.250 nan 0.000 0.442 42 E N 0.600 120.745 120.200 -0.092 0.000 2.023 42 E HA -0.243 4.080 4.350 -0.044 0.000 0.196 42 E C 1.944 178.451 176.600 -0.156 0.000 1.003 42 E CA 1.315 57.658 56.400 -0.095 0.000 0.809 42 E CB -0.219 29.453 29.700 -0.047 0.000 0.755 42 E HN 0.123 nan 8.360 nan 0.000 0.449 43 L N 0.413 121.524 121.223 -0.187 0.000 2.083 43 L HA -0.118 4.195 4.340 -0.044 0.000 0.209 43 L C 2.362 179.063 176.870 -0.280 0.000 1.083 43 L CA 1.288 56.009 54.840 -0.198 0.000 0.752 43 L CB -0.527 41.432 42.059 -0.166 0.000 0.899 43 L HN 0.187 nan 8.230 nan 0.000 0.433 44 V N -0.520 119.105 119.914 -0.482 0.000 2.270 44 V HA -0.287 3.807 4.120 -0.044 0.000 0.245 44 V C 2.487 178.396 176.094 -0.308 0.000 1.043 44 V CA 1.937 63.932 62.300 -0.508 0.000 1.014 44 V CB -0.444 30.830 31.823 -0.915 0.000 0.645 44 V HN 0.479 nan 8.190 nan 0.000 0.447 45 E N -0.117 119.920 120.200 -0.272 0.000 2.085 45 E HA -0.284 4.040 4.350 -0.044 0.000 0.194 45 E C 2.244 178.770 176.600 -0.124 0.000 0.994 45 E CA 1.637 57.939 56.400 -0.164 0.000 0.801 45 E CB -0.157 29.467 29.700 -0.125 0.000 0.743 45 E HN 0.572 nan 8.360 nan 0.000 0.453 46 K N 0.972 121.297 120.400 -0.125 0.000 1.965 46 K HA -0.221 4.073 4.320 -0.044 0.000 0.214 46 K C 1.726 178.273 176.600 -0.087 0.000 1.046 46 K CA 2.133 58.364 56.287 -0.093 0.000 0.944 46 K CB 0.050 32.498 32.500 -0.087 0.000 0.726 46 K HN 0.134 nan 8.250 nan 0.000 0.441 47 E N -1.026 119.115 120.200 -0.098 0.000 2.603 47 E HA 0.060 4.383 4.350 -0.044 0.000 0.224 47 E C -0.647 175.897 176.600 -0.094 0.000 0.896 47 E CA 0.099 56.450 56.400 -0.082 0.000 1.224 47 E CB 0.297 29.960 29.700 -0.061 0.000 1.206 47 E HN 0.250 nan 8.360 nan 0.000 0.576 48 D N 2.466 122.787 120.400 -0.132 0.000 3.038 48 D HA -0.096 4.517 4.640 -0.044 0.000 0.229 48 D C -2.363 173.876 176.300 -0.101 0.000 1.182 48 D CA 0.396 54.310 54.000 -0.144 0.000 0.852 48 D CB -0.096 40.625 40.800 -0.131 0.000 0.932 48 D HN 0.212 nan 8.370 nan 0.000 0.406 49 P HA 0.152 nan 4.420 nan 0.000 0.274 49 P C -0.149 177.113 177.300 -0.062 0.000 1.231 49 P CA -0.680 62.402 63.100 -0.030 0.000 0.790 49 P CB 0.811 32.579 31.700 0.113 0.000 0.951 50 V N 3.393 123.265 119.914 -0.071 0.000 2.485 50 V HA -0.051 4.042 4.120 -0.044 0.000 0.287 50 V C 1.721 177.852 176.094 0.061 0.000 1.022 50 V CA 0.448 62.711 62.300 -0.061 0.000 1.067 50 V CB 0.645 32.399 31.823 -0.114 0.000 0.967 50 V HN 0.364 nan 8.190 nan 0.000 0.479 51 V N 5.342 125.264 119.914 0.012 0.000 2.599 51 V HA 0.116 4.210 4.120 -0.044 0.000 0.245 51 V C 0.267 176.656 176.094 0.492 0.000 1.046 51 V CA 1.096 63.446 62.300 0.084 0.000 1.065 51 V CB -0.538 31.191 31.823 -0.157 0.000 0.703 51 V HN 0.951 nan 8.190 nan 0.000 0.464 52 Y N -1.944 118.477 120.300 0.203 0.000 2.641 52 Y HA 0.774 5.298 4.550 -0.044 0.000 0.333 52 Y C -1.044 174.923 175.900 0.111 0.000 1.174 52 Y CA -1.567 56.645 58.100 0.185 0.000 1.057 52 Y CB 1.060 39.583 38.460 0.105 0.000 1.322 52 Y HN -0.009 nan 8.280 nan 0.000 0.457 53 E N 1.302 121.616 120.200 0.190 0.000 2.238 53 E HA 0.709 5.032 4.350 -0.044 0.000 0.267 53 E C -1.639 174.932 176.600 -0.048 0.000 0.887 53 E CA -1.309 55.083 56.400 -0.013 0.000 0.769 53 E CB 3.200 32.898 29.700 -0.003 0.000 1.187 53 E HN 0.509 nan 8.360 nan 0.000 0.416 54 V N 2.754 122.554 119.914 -0.189 0.000 2.588 54 V HA 0.309 4.403 4.120 -0.044 0.000 0.304 54 V C -1.366 174.529 176.094 -0.332 0.000 1.042 54 V CA -0.861 61.361 62.300 -0.131 0.000 0.877 54 V CB 0.945 32.776 31.823 0.013 0.000 0.996 54 V HN 0.618 nan 8.190 nan 0.000 0.425 55 Y N 2.940 123.250 120.300 0.017 0.000 2.417 55 Y HA 0.716 5.235 4.550 -0.050 0.000 0.336 55 Y C 0.503 176.412 175.900 0.015 0.000 0.961 55 Y CA -0.399 57.711 58.100 0.017 0.000 1.215 55 Y CB 1.631 40.104 38.460 0.023 0.000 1.120 55 Y HN 0.726 nan 8.280 nan 0.000 0.499 56 A N 2.997 125.878 122.820 0.101 0.000 2.318 56 A HA 0.783 5.077 4.320 -0.044 0.000 0.324 56 A C -1.123 176.413 177.584 -0.079 0.000 1.170 56 A CA -0.703 51.358 52.037 0.039 0.000 0.810 56 A CB 0.869 19.921 19.000 0.086 0.000 1.198 56 A HN 0.483 nan 8.150 nan 0.000 0.484 57 V N 3.557 123.290 119.914 -0.302 0.000 2.326 57 V HA 0.330 4.424 4.120 -0.044 0.000 0.281 57 V C -0.207 175.679 176.094 -0.347 0.000 1.015 57 V CA -0.231 61.828 62.300 -0.403 0.000 0.823 57 V CB 0.691 32.011 31.823 -0.838 0.000 1.009 57 V HN 0.997 nan 8.190 nan 0.000 0.436 58 E N 3.404 123.517 120.200 -0.144 0.000 2.244 58 E HA 0.603 4.926 4.350 -0.044 0.000 0.266 58 E C -0.979 175.601 176.600 -0.033 0.000 0.914 58 E CA -0.936 55.411 56.400 -0.087 0.000 0.794 58 E CB 2.135 31.837 29.700 0.005 0.000 1.210 58 E HN 0.490 nan 8.360 nan 0.000 0.414 59 Q N 0.887 120.671 119.800 -0.025 0.000 2.252 59 Q HA 0.279 4.593 4.340 -0.044 0.000 0.256 59 Q C -0.408 175.601 176.000 0.015 0.000 1.020 59 Q CA -0.594 55.217 55.803 0.012 0.000 0.913 59 Q CB 0.865 29.613 28.738 0.018 0.000 1.286 59 Q HN 0.474 nan 8.270 nan 0.000 0.480 60 E N 1.457 121.671 120.200 0.023 0.000 2.414 60 E HA -0.059 4.265 4.350 -0.044 0.000 0.263 60 E C -0.144 176.468 176.600 0.018 0.000 1.000 60 E CA 0.112 56.526 56.400 0.023 0.000 0.914 60 E CB 0.479 30.193 29.700 0.024 0.000 0.948 60 E HN 0.392 nan 8.360 nan 0.000 0.444 61 E N 3.628 123.841 120.200 0.022 0.000 2.271 61 E HA -0.032 4.291 4.350 -0.044 0.000 0.255 61 E C -0.861 175.746 176.600 0.012 0.000 1.177 61 E CA 0.401 56.811 56.400 0.017 0.000 0.946 61 E CB 0.264 29.980 29.700 0.026 0.000 1.009 61 E HN 0.162 nan 8.360 nan 0.000 0.451 62 K N 3.464 123.867 120.400 0.005 0.000 2.543 62 K HA 0.183 4.476 4.320 -0.044 0.000 0.255 62 K C -1.296 175.304 176.600 0.000 0.000 0.934 62 K CA -0.599 55.692 56.287 0.007 0.000 0.810 62 K CB 1.518 34.026 32.500 0.013 0.000 1.315 62 K HN 0.438 nan 8.250 nan 0.000 0.433 63 E N 0.877 121.078 120.200 0.002 0.000 2.502 63 E HA 0.112 4.435 4.350 -0.044 0.000 0.261 63 E C 0.739 177.338 176.600 -0.001 0.000 0.974 63 E CA 1.530 57.929 56.400 -0.002 0.000 0.936 63 E CB 0.355 30.057 29.700 0.003 0.000 0.926 63 E HN 0.849 nan 8.360 nan 0.000 0.459 64 G N 2.810 111.607 108.800 -0.006 0.000 2.253 64 G HA2 -0.254 3.679 3.960 -0.044 0.000 0.251 64 G HA3 -0.254 3.679 3.960 -0.044 0.000 0.251 64 G C 0.205 175.100 174.900 -0.008 0.000 0.998 64 G CA 0.249 45.347 45.100 -0.004 0.000 0.621 64 G HN 0.605 nan 8.290 nan 0.000 0.524 65 D N 0.120 120.513 120.400 -0.010 0.000 2.387 65 D HA 0.709 5.322 4.640 -0.044 0.000 0.251 65 D C 0.488 176.767 176.300 -0.035 0.000 1.141 65 D CA -0.114 53.878 54.000 -0.013 0.000 0.987 65 D CB 0.904 41.702 40.800 -0.003 0.000 1.116 65 D HN 0.285 nan 8.370 nan 0.000 0.491 66 L N 1.846 123.046 121.223 -0.037 0.000 2.388 66 L HA 0.427 4.741 4.340 -0.044 0.000 0.264 66 L C -0.317 176.492 176.870 -0.102 0.000 0.998 66 L CA -1.013 53.784 54.840 -0.071 0.000 0.817 66 L CB 2.013 44.057 42.059 -0.026 0.000 1.338 66 L HN 0.206 nan 8.230 nan 0.000 0.414 67 N N 1.309 119.821 118.700 -0.313 0.000 2.404 67 N HA 0.757 5.471 4.740 -0.044 0.000 0.297 67 N C -1.178 174.128 175.510 -0.340 0.000 1.163 67 N CA -0.308 52.453 53.050 -0.481 0.000 0.864 67 N CB 2.027 39.869 38.487 -1.076 0.000 1.247 67 N HN 0.428 nan 8.380 nan 0.000 0.510 68 F N -1.601 118.215 119.950 -0.224 0.000 2.626 68 F HA 0.936 5.470 4.527 0.012 0.000 0.311 68 F C -1.154 174.746 175.800 0.167 0.000 1.088 68 F CA -1.297 56.698 58.000 -0.009 0.000 0.949 68 F CB 1.321 40.326 39.000 0.008 0.000 1.322 68 F HN 0.483 nan 8.300 nan 0.000 0.461 69 A N 1.088 124.155 122.820 0.411 0.000 2.566 69 A HA 0.694 4.988 4.320 -0.044 0.000 0.297 69 A C -0.791 176.914 177.584 0.201 0.000 1.059 69 A CA -0.353 51.852 52.037 0.280 0.000 0.691 69 A CB 1.077 20.258 19.000 0.302 0.000 1.282 69 A HN 1.233 nan 8.150 nan 0.000 0.401 70 T N -0.453 114.195 114.554 0.156 0.000 2.929 70 T HA 0.792 5.115 4.350 -0.044 0.000 0.284 70 T C -0.069 174.569 174.700 -0.103 0.000 1.014 70 T CA -0.491 61.605 62.100 -0.008 0.000 1.051 70 T CB 1.531 70.420 68.868 0.035 0.000 1.028 70 T HN 0.625 nan 8.240 nan 0.000 0.485 71 T N 1.545 115.795 114.554 -0.508 0.000 2.848 71 T HA 0.538 4.861 4.350 -0.044 0.000 0.285 71 T C -0.622 173.731 174.700 -0.579 0.000 0.995 71 T CA -0.642 61.130 62.100 -0.546 0.000 0.970 71 T CB 1.434 69.785 68.868 -0.861 0.000 0.976 71 T HN 0.607 nan 8.240 nan 0.000 0.441 72 V N 4.507 124.267 119.914 -0.258 0.000 2.328 72 V HA 0.410 4.503 4.120 -0.044 0.000 0.278 72 V C -0.123 175.800 176.094 -0.284 0.000 1.021 72 V CA -0.779 61.338 62.300 -0.305 0.000 0.838 72 V CB 1.203 32.876 31.823 -0.251 0.000 0.999 72 V HN 0.722 nan 8.190 nan 0.000 0.447 73 L N 5.878 127.002 121.223 -0.166 0.000 2.255 73 L HA 0.519 4.832 4.340 -0.044 0.000 0.289 73 L C -0.667 176.243 176.870 0.067 0.000 1.046 73 L CA -0.506 54.398 54.840 0.107 0.000 0.816 73 L CB 0.831 43.101 42.059 0.353 0.000 1.197 73 L HN 0.553 nan 8.230 nan 0.000 0.427 74 Y N 5.891 126.416 120.300 0.375 0.000 2.397 74 Y HA 0.189 4.715 4.550 -0.039 0.000 0.335 74 Y C -1.696 174.421 175.900 0.361 0.000 1.213 74 Y CA -1.880 56.429 58.100 0.348 0.000 1.391 74 Y CB -0.013 38.645 38.460 0.331 0.000 1.293 74 Y HN 0.471 nan 8.280 nan 0.000 0.557 75 P HA 0.379 nan 4.420 nan 0.000 0.275 75 P C -0.142 177.007 177.300 -0.252 0.000 1.228 75 P CA 0.028 63.197 63.100 0.114 0.000 0.786 75 P CB 1.378 33.136 31.700 0.097 0.000 0.927 76 G N 0.995 109.455 108.800 -0.566 0.000 2.321 76 G HA2 0.381 4.314 3.960 -0.044 0.000 0.298 76 G HA3 0.381 4.314 3.960 -0.044 0.000 0.298 76 G C -2.024 172.352 174.900 -0.874 0.000 1.385 76 G CA -0.787 43.564 45.100 -1.250 0.000 0.856 76 G HN 0.437 nan 8.290 nan 0.000 0.584 77 K N -0.876 119.158 120.400 -0.609 0.000 2.477 77 K HA 0.673 4.966 4.320 -0.044 0.000 0.255 77 K C -1.104 175.442 176.600 -0.089 0.000 0.952 77 K CA -0.900 55.247 56.287 -0.233 0.000 0.826 77 K CB 3.198 35.531 32.500 -0.278 0.000 1.331 77 K HN 0.310 nan 8.250 nan 0.000 0.437 78 V N 3.018 122.888 119.914 -0.074 0.000 2.275 78 V HA 0.372 4.465 4.120 -0.044 0.000 0.272 78 V C 0.798 176.868 176.094 -0.040 0.000 1.028 78 V CA 0.390 62.601 62.300 -0.149 0.000 0.810 78 V CB -0.062 31.412 31.823 -0.582 0.000 1.043 78 V HN 1.130 nan 8.190 nan 0.000 0.453 79 G N 5.450 114.225 108.800 -0.043 0.000 2.595 79 G HA2 -0.297 3.636 3.960 -0.044 0.000 0.297 79 G HA3 -0.297 3.636 3.960 -0.044 0.000 0.297 79 G C 0.835 175.688 174.900 -0.077 0.000 1.181 79 G CA 0.656 45.738 45.100 -0.029 0.000 0.963 79 G HN 0.561 nan 8.290 nan 0.000 0.541 80 K N 1.469 121.832 120.400 -0.063 0.000 2.353 80 K HA 0.224 4.517 4.320 -0.044 0.000 0.195 80 K C 0.583 177.060 176.600 -0.205 0.000 1.031 80 K CA 0.050 56.254 56.287 -0.139 0.000 1.079 80 K CB 0.794 33.245 32.500 -0.081 0.000 0.857 80 K HN 0.530 nan 8.250 nan 0.000 0.535 81 E N 1.215 121.383 120.200 -0.054 0.000 2.130 81 E HA 0.163 4.486 4.350 -0.044 0.000 0.284 81 E C -0.848 175.816 176.600 0.107 0.000 1.018 81 E CA -0.502 55.953 56.400 0.092 0.000 0.817 81 E CB 0.542 30.477 29.700 0.392 0.000 1.078 81 E HN -0.046 nan 8.360 nan 0.000 0.396 82 F N 2.703 122.794 119.950 0.236 0.000 2.595 82 F HA -0.016 4.486 4.527 -0.042 0.000 0.359 82 F C 0.903 176.964 175.800 0.435 0.000 1.147 82 F CA -0.249 57.894 58.000 0.237 0.000 1.341 82 F CB 0.272 39.376 39.000 0.173 0.000 1.104 82 F HN 0.407 nan 8.300 nan 0.000 0.603 83 F N 3.348 123.506 119.950 0.347 0.000 2.629 83 F HA 0.090 4.589 4.527 -0.046 0.000 0.377 83 F C 0.177 176.168 175.800 0.319 0.000 1.101 83 F CA -0.573 57.583 58.000 0.259 0.000 1.301 83 F CB -0.633 38.516 39.000 0.248 0.000 1.062 83 F HN 0.266 nan 8.300 nan 0.000 0.583 84 F N -1.047 119.183 119.950 0.468 0.000 2.685 84 F HA 0.660 5.159 4.527 -0.047 0.000 0.315 84 F C -0.488 175.326 175.800 0.023 0.000 1.126 84 F CA -1.791 56.322 58.000 0.188 0.000 0.950 84 F CB 0.216 39.253 39.000 0.062 0.000 1.360 84 F HN 0.356 nan 8.300 nan 0.000 0.469 85 T N -1.613 113.048 114.554 0.178 0.000 2.849 85 T HA 0.323 4.647 4.350 -0.044 0.000 0.284 85 T C 0.689 175.481 174.700 0.153 0.000 1.004 85 T CA -0.600 61.363 62.100 -0.229 0.000 1.021 85 T CB 1.278 69.927 68.868 -0.366 0.000 1.013 85 T HN 0.783 nan 8.240 nan 0.000 0.527 86 K N 0.955 121.446 120.400 0.151 0.000 2.063 86 K HA 0.178 4.471 4.320 -0.044 0.000 0.208 86 K C 1.228 178.003 176.600 0.291 0.000 1.048 86 K CA 1.019 57.325 56.287 0.033 0.000 0.928 86 K CB -0.846 31.613 32.500 -0.069 0.000 0.713 86 K HN 1.102 nan 8.250 nan 0.000 0.442 87 G N 1.959 110.944 108.800 0.309 0.000 2.721 87 G HA2 -0.158 3.776 3.960 -0.044 0.000 0.686 87 G HA3 -0.158 3.776 3.960 -0.044 0.000 0.686 87 G C -0.892 174.135 174.900 0.213 0.000 1.236 87 G CA -0.271 44.944 45.100 0.192 0.000 0.786 87 G HN 0.507 nan 8.290 nan 0.000 0.616 88 H N -0.608 118.331 119.070 -0.219 0.000 2.981 88 H HA 0.721 5.247 4.556 -0.050 0.000 0.327 88 H C -1.265 173.752 175.328 -0.518 0.000 1.342 88 H CA -1.163 54.677 56.048 -0.347 0.000 1.123 88 H CB 0.885 30.258 29.762 -0.648 0.000 1.851 88 H HN 0.487 nan 8.280 nan 0.000 0.531 89 F N 0.235 120.088 119.950 -0.163 0.000 2.411 89 F HA 0.326 4.827 4.527 -0.043 0.000 0.324 89 F C 1.111 176.900 175.800 -0.018 0.000 1.086 89 F CA -0.286 57.618 58.000 -0.160 0.000 1.028 89 F CB 0.823 39.781 39.000 -0.069 0.000 1.284 89 F HN 0.496 nan 8.300 nan 0.000 0.501 90 H N -0.446 118.815 119.070 0.318 0.000 2.547 90 H HA 0.361 4.887 4.556 -0.049 0.000 0.362 90 H C 0.583 175.974 175.328 0.105 0.000 1.181 90 H CA -0.030 56.117 56.048 0.165 0.000 1.376 90 H CB 1.170 31.001 29.762 0.115 0.000 1.488 90 H HN 0.719 nan 8.280 nan 0.000 0.583 91 A N 2.147 125.072 122.820 0.175 0.000 1.897 91 A HA -0.058 4.235 4.320 -0.044 0.000 0.215 91 A C 0.749 178.380 177.584 0.079 0.000 1.181 91 A CA 0.958 53.054 52.037 0.098 0.000 0.620 91 A CB -0.025 19.013 19.000 0.063 0.000 0.821 91 A HN 0.589 nan 8.150 nan 0.000 0.443 92 K N 0.961 121.402 120.400 0.068 0.000 2.184 92 K HA 0.388 4.682 4.320 -0.044 0.000 0.259 92 K C 0.226 176.855 176.600 0.048 0.000 1.119 92 K CA -0.270 56.035 56.287 0.030 0.000 0.991 92 K CB 0.645 33.138 32.500 -0.013 0.000 1.522 92 K HN 0.334 nan 8.250 nan 0.000 0.405 93 L N 1.557 122.809 121.223 0.049 0.000 2.064 93 L HA -0.291 4.022 4.340 -0.044 0.000 0.216 93 L C 1.766 178.493 176.870 -0.239 0.000 1.077 93 L CA 1.614 56.471 54.840 0.028 0.000 0.766 93 L CB -0.232 41.889 42.059 0.102 0.000 0.890 93 L HN 0.647 nan 8.230 nan 0.000 0.435 94 D N -1.235 118.914 120.400 -0.418 0.000 2.324 94 D HA -0.056 4.557 4.640 -0.044 0.000 0.235 94 D C 0.609 176.788 176.300 -0.201 0.000 1.095 94 D CA -0.022 53.616 54.000 -0.604 0.000 0.871 94 D CB -0.160 40.349 40.800 -0.485 0.000 0.906 94 D HN 0.030 nan 8.370 nan 0.000 0.522 95 R N 0.616 121.074 120.500 -0.071 0.000 2.390 95 R HA 0.646 4.959 4.340 -0.044 0.000 0.291 95 R C 0.126 176.464 176.300 0.064 0.000 1.070 95 R CA -0.278 55.773 56.100 -0.081 0.000 1.014 95 R CB 1.051 31.164 30.300 -0.311 0.000 1.007 95 R HN 0.173 nan 8.270 nan 0.000 0.466 96 A N 2.180 125.019 122.820 0.032 0.000 2.248 96 A HA 0.636 4.930 4.320 -0.044 0.000 0.316 96 A C -0.655 176.979 177.584 0.083 0.000 1.101 96 A CA -0.377 51.682 52.037 0.036 0.000 0.875 96 A CB 0.767 19.751 19.000 -0.027 0.000 1.207 96 A HN 0.688 nan 8.150 nan 0.000 0.504 97 E N -1.195 119.013 120.200 0.013 0.000 2.408 97 E HA 0.555 4.879 4.350 -0.044 0.000 0.275 97 E C -1.855 174.779 176.600 0.057 0.000 0.935 97 E CA -0.713 55.749 56.400 0.104 0.000 0.775 97 E CB 2.495 32.312 29.700 0.193 0.000 1.277 97 E HN 0.344 nan 8.360 nan 0.000 0.455 98 V N 2.118 122.110 119.914 0.131 0.000 2.656 98 V HA 0.416 4.510 4.120 -0.044 0.000 0.307 98 V C -1.440 174.752 176.094 0.162 0.000 1.051 98 V CA -0.731 61.653 62.300 0.141 0.000 0.893 98 V CB 1.187 33.080 31.823 0.117 0.000 0.999 98 V HN 0.558 nan 8.190 nan 0.000 0.426 99 Y N 2.477 122.744 120.300 -0.054 0.000 2.468 99 Y HA 0.741 5.278 4.550 -0.023 0.000 0.342 99 Y C -0.102 175.769 175.900 -0.048 0.000 1.021 99 Y CA -0.910 57.157 58.100 -0.055 0.000 1.079 99 Y CB 2.358 40.693 38.460 -0.207 0.000 1.226 99 Y HN 0.347 nan 8.280 nan 0.000 0.460 100 V N 2.712 122.680 119.914 0.090 0.000 2.483 100 V HA 0.692 4.786 4.120 -0.044 0.000 0.297 100 V C -0.297 175.798 176.094 0.002 0.000 1.027 100 V CA -1.245 61.063 62.300 0.013 0.000 0.855 100 V CB 1.306 33.096 31.823 -0.054 0.000 0.995 100 V HN 0.893 nan 8.190 nan 0.000 0.424 101 A N 4.630 127.445 122.820 -0.008 0.000 2.363 101 A HA 0.748 5.041 4.320 -0.044 0.000 0.270 101 A C 0.546 178.071 177.584 -0.098 0.000 1.121 101 A CA -0.145 51.879 52.037 -0.022 0.000 0.800 101 A CB 0.491 19.536 19.000 0.076 0.000 1.052 101 A HN 0.916 nan 8.150 nan 0.000 0.493 102 L N 0.509 121.639 121.223 -0.155 0.000 2.653 102 L HA 0.360 4.673 4.340 -0.044 0.000 0.230 102 L C 0.703 177.521 176.870 -0.087 0.000 1.055 102 L CA 0.509 55.214 54.840 -0.225 0.000 0.880 102 L CB 0.242 42.075 42.059 -0.376 0.000 1.195 102 L HN 0.757 nan 8.230 nan 0.000 0.492 103 K N -0.445 119.926 120.400 -0.049 0.000 2.562 103 K HA 0.534 4.827 4.320 -0.044 0.000 0.267 103 K C -0.456 176.234 176.600 0.150 0.000 0.938 103 K CA 0.153 56.463 56.287 0.038 0.000 0.840 103 K CB 1.965 34.477 32.500 0.020 0.000 1.390 103 K HN 0.060 nan 8.250 nan 0.000 0.428 104 G N 2.316 111.224 108.800 0.181 0.000 2.660 104 G HA2 -0.158 3.775 3.960 -0.044 0.000 0.215 104 G HA3 -0.158 3.775 3.960 -0.044 0.000 0.215 104 G C -1.431 173.627 174.900 0.264 0.000 1.345 104 G CA -0.451 44.793 45.100 0.240 0.000 0.877 104 G HN 0.559 nan 8.290 nan 0.000 0.549 105 K N 0.376 120.860 120.400 0.139 0.000 2.358 105 K HA 0.646 4.939 4.320 -0.044 0.000 0.260 105 K C 0.365 176.708 176.600 -0.427 0.000 0.956 105 K CA 0.107 56.353 56.287 -0.069 0.000 0.834 105 K CB 1.211 33.670 32.500 -0.069 0.000 1.102 105 K HN 1.396 nan 8.250 nan 0.000 0.431 106 G N 1.064 109.431 108.800 -0.722 0.000 2.650 106 G HA2 0.729 4.662 3.960 -0.044 0.000 0.310 106 G HA3 0.729 4.662 3.960 -0.044 0.000 0.310 106 G C -1.121 173.322 174.900 -0.761 0.000 1.270 106 G CA -0.437 43.923 45.100 -1.233 0.000 0.810 106 G HN 0.732 nan 8.290 nan 0.000 0.493 107 G N -1.296 107.054 108.800 -0.750 0.000 2.523 107 G HA2 0.578 4.511 3.960 -0.044 0.000 0.291 107 G HA3 0.578 4.511 3.960 -0.044 0.000 0.291 107 G C -1.510 172.931 174.900 -0.765 0.000 1.450 107 G CA -0.481 44.007 45.100 -1.020 0.000 0.790 107 G HN 0.723 nan 8.290 nan 0.000 0.496 108 M N 0.986 120.036 119.600 -0.918 0.000 2.383 108 M HA 0.672 5.125 4.480 -0.044 0.000 0.325 108 M C -1.440 174.648 176.300 -0.352 0.000 1.092 108 M CA -0.949 54.026 55.300 -0.543 0.000 0.961 108 M CB 2.016 34.254 32.600 -0.603 0.000 1.672 108 M HN 0.454 nan 8.290 nan 0.000 0.438 109 L N 5.321 126.454 121.223 -0.150 0.000 2.282 109 L HA 0.582 4.895 4.340 -0.044 0.000 0.288 109 L C -1.681 175.163 176.870 -0.045 0.000 1.033 109 L CA -0.638 54.180 54.840 -0.036 0.000 0.807 109 L CB 1.246 43.138 42.059 -0.278 0.000 1.209 109 L HN 0.700 nan 8.230 nan 0.000 0.423 110 L N 4.395 125.673 121.223 0.091 0.000 2.323 110 L HA 0.649 4.963 4.340 -0.044 0.000 0.265 110 L C -0.697 176.428 176.870 0.425 0.000 1.012 110 L CA -0.311 54.667 54.840 0.230 0.000 0.820 110 L CB 2.049 44.128 42.059 0.033 0.000 1.334 110 L HN 0.598 nan 8.230 nan 0.000 0.427 111 Q N -0.602 119.445 119.800 0.410 0.000 2.472 111 Q HA 0.623 4.937 4.340 -0.044 0.000 0.281 111 Q C -1.213 174.759 176.000 -0.047 0.000 0.997 111 Q CA -0.926 54.990 55.803 0.188 0.000 0.828 111 Q CB 2.001 30.717 28.738 -0.036 0.000 1.443 111 Q HN 0.649 nan 8.270 nan 0.000 0.390 112 T N -1.720 112.635 114.554 -0.331 0.000 2.824 112 T HA 0.388 4.712 4.350 -0.044 0.000 0.277 112 T C -1.852 172.875 174.700 0.046 0.000 0.975 112 T CA -1.408 60.465 62.100 -0.378 0.000 0.966 112 T CB 0.553 69.041 68.868 -0.633 0.000 1.054 112 T HN 0.478 nan 8.240 nan 0.000 0.533 113 P HA -0.069 nan 4.420 nan 0.000 0.217 113 P C 0.883 178.173 177.300 -0.017 0.000 1.148 113 P CA 1.066 64.110 63.100 -0.092 0.000 0.828 113 P CB -0.015 31.541 31.700 -0.240 0.000 0.783 114 E N -2.030 118.146 120.200 -0.039 0.000 2.489 114 E HA 0.224 4.547 4.350 -0.044 0.000 0.193 114 E C 1.417 178.088 176.600 0.118 0.000 1.057 114 E CA 0.671 57.083 56.400 0.021 0.000 0.866 114 E CB -0.697 28.981 29.700 -0.036 0.000 0.916 114 E HN 0.158 nan 8.360 nan 0.000 0.500 115 G N 0.849 109.686 108.800 0.061 0.000 2.141 115 G HA2 -0.232 3.701 3.960 -0.044 0.000 0.242 115 G HA3 -0.232 3.701 3.960 -0.044 0.000 0.242 115 G C -0.498 174.288 174.900 -0.190 0.000 0.982 115 G CA -0.035 45.024 45.100 -0.068 0.000 0.662 115 G HN 0.219 nan 8.290 nan 0.000 0.527 116 D N 1.262 121.597 120.400 -0.107 0.000 2.383 116 D HA 0.527 5.140 4.640 -0.044 0.000 0.252 116 D C 0.688 177.003 176.300 0.024 0.000 1.166 116 D CA 1.102 55.067 54.000 -0.058 0.000 0.879 116 D CB 1.446 42.223 40.800 -0.038 0.000 1.164 116 D HN 0.655 nan 8.370 nan 0.000 0.462 117 A N 3.001 125.856 122.820 0.058 0.000 2.320 117 A HA 0.603 4.896 4.320 -0.044 0.000 0.334 117 A C -0.052 177.659 177.584 0.211 0.000 1.147 117 A CA -0.625 51.498 52.037 0.144 0.000 0.820 117 A CB 1.415 20.435 19.000 0.033 0.000 1.218 117 A HN 0.288 nan 8.150 nan 0.000 0.482 118 K N 0.864 121.400 120.400 0.227 0.000 2.435 118 K HA 0.379 4.672 4.320 -0.044 0.000 0.251 118 K C -1.610 175.065 176.600 0.125 0.000 0.954 118 K CA -0.259 56.096 56.287 0.114 0.000 0.820 118 K CB 2.199 34.661 32.500 -0.063 0.000 1.292 118 K HN 0.891 nan 8.250 nan 0.000 0.436 119 W N 5.148 126.387 121.300 -0.101 0.000 2.739 119 W HA 0.550 5.190 4.660 -0.033 0.000 0.331 119 W C -1.566 174.866 176.519 -0.146 0.000 1.049 119 W CA -0.728 56.539 57.345 -0.130 0.000 1.234 119 W CB 0.848 30.244 29.460 -0.107 0.000 1.404 119 W HN 0.403 nan 8.180 nan 0.000 0.477 120 I N 6.100 126.153 120.570 -0.861 0.000 2.439 120 I HA 0.068 4.211 4.170 -0.044 0.000 0.285 120 I C 0.650 176.086 176.117 -1.135 0.000 1.021 120 I CA -0.575 60.258 61.300 -0.780 0.000 1.091 120 I CB 2.108 39.796 38.000 -0.520 0.000 1.242 120 I HN 0.387 nan 8.210 nan 0.000 0.439 121 S N 6.964 122.136 115.700 -0.880 0.000 2.576 121 S HA 0.637 5.080 4.470 -0.044 0.000 0.276 121 S C -0.428 173.923 174.600 -0.416 0.000 1.339 121 S CA -0.460 57.344 58.200 -0.659 0.000 1.039 121 S CB 1.120 64.176 63.200 -0.241 0.000 0.902 121 S HN 0.593 nan 8.310 nan 0.000 0.516 122 M N 2.333 121.735 119.600 -0.331 0.000 2.326 122 M HA 0.435 4.888 4.480 -0.044 0.000 0.292 122 M C -0.612 175.685 176.300 -0.006 0.000 1.081 122 M CA -0.289 54.936 55.300 -0.124 0.000 0.919 122 M CB 2.364 34.977 32.600 0.023 0.000 1.634 122 M HN 0.953 nan 8.290 nan 0.000 0.451 123 E N 2.193 122.417 120.200 0.040 0.000 2.392 123 E HA 0.696 5.019 4.350 -0.044 0.000 0.269 123 E C -2.984 173.664 176.600 0.080 0.000 0.924 123 E CA -2.469 53.977 56.400 0.076 0.000 0.784 123 E CB 1.699 31.413 29.700 0.023 0.000 1.292 123 E HN 0.172 nan 8.360 nan 0.000 0.447 124 P HA 0.030 nan 4.420 nan 0.000 0.262 124 P C 0.566 177.875 177.300 0.015 0.000 1.182 124 P CA 1.898 65.021 63.100 0.038 0.000 0.761 124 P CB 0.494 32.219 31.700 0.040 0.000 0.795 125 G N 1.761 110.556 108.800 -0.008 0.000 2.254 125 G HA2 -0.217 3.716 3.960 -0.044 0.000 0.225 125 G HA3 -0.217 3.716 3.960 -0.044 0.000 0.225 125 G C 0.339 175.230 174.900 -0.015 0.000 1.003 125 G CA -0.061 45.033 45.100 -0.011 0.000 0.622 125 G HN 0.586 nan 8.290 nan 0.000 0.507 126 T N 1.658 116.205 114.554 -0.012 0.000 2.902 126 T HA 0.441 4.765 4.350 -0.044 0.000 0.301 126 T C 0.285 174.971 174.700 -0.024 0.000 1.012 126 T CA 0.420 62.504 62.100 -0.027 0.000 1.151 126 T CB 2.003 70.847 68.868 -0.039 0.000 0.946 126 T HN 0.529 nan 8.240 nan 0.000 0.542 127 V N 4.842 124.740 119.914 -0.026 0.000 2.459 127 V HA 0.444 4.537 4.120 -0.044 0.000 0.295 127 V C -0.022 176.058 176.094 -0.024 0.000 1.029 127 V CA -0.696 61.599 62.300 -0.008 0.000 0.874 127 V CB 1.905 33.730 31.823 0.002 0.000 0.985 127 V HN 0.673 nan 8.190 nan 0.000 0.438 128 V N 4.825 124.726 119.914 -0.021 0.000 2.495 128 V HA 0.365 4.458 4.120 -0.044 0.000 0.298 128 V C -0.866 175.218 176.094 -0.018 0.000 1.031 128 V CA -0.867 61.382 62.300 -0.085 0.000 0.871 128 V CB 1.715 33.393 31.823 -0.242 0.000 0.988 128 V HN 0.792 nan 8.190 nan 0.000 0.432 129 Y N 4.662 124.878 120.300 -0.140 0.000 2.383 129 Y HA 0.573 5.086 4.550 -0.061 0.000 0.344 129 Y C -0.248 175.540 175.900 -0.187 0.000 0.986 129 Y CA -0.433 57.598 58.100 -0.115 0.000 1.175 129 Y CB 1.293 39.695 38.460 -0.097 0.000 1.152 129 Y HN 0.419 nan 8.280 nan 0.000 0.511 130 V N 9.989 129.479 119.914 -0.707 0.000 2.334 130 V HA 0.300 4.393 4.120 -0.044 0.000 0.267 130 V C -2.118 173.490 176.094 -0.810 0.000 1.040 130 V CA -1.930 59.973 62.300 -0.662 0.000 0.866 130 V CB 0.636 32.122 31.823 -0.562 0.000 1.019 130 V HN 0.733 nan 8.190 nan 0.000 0.468 131 P HA 0.287 nan 4.420 nan 0.000 0.274 131 P C -2.644 174.707 177.300 0.086 0.000 1.256 131 P CA -1.651 61.249 63.100 -0.333 0.000 0.795 131 P CB -0.131 31.631 31.700 0.103 0.000 1.038 132 P HA -0.081 nan 4.420 nan 0.000 0.266 132 P C -0.533 176.935 177.300 0.280 0.000 1.193 132 P CA 0.859 64.010 63.100 0.085 0.000 0.770 132 P CB -0.265 31.434 31.700 -0.001 0.000 0.836 133 Y N -2.677 117.776 120.300 0.256 0.000 4.936 133 Y HA -0.198 4.328 4.550 -0.040 0.000 0.260 133 Y C -0.106 175.915 175.900 0.203 0.000 0.928 133 Y CA 0.695 58.905 58.100 0.182 0.000 1.869 133 Y CB -2.807 35.668 38.460 0.026 0.000 1.344 133 Y HN 0.383 nan 8.280 nan 0.000 0.521 134 W N 1.094 122.514 121.300 0.199 0.000 2.391 134 W HA 0.756 5.392 4.660 -0.040 0.000 0.311 134 W C 0.328 176.754 176.519 -0.154 0.000 1.087 134 W CA -0.473 56.911 57.345 0.065 0.000 1.209 134 W CB 1.000 30.453 29.460 -0.012 0.000 1.273 134 W HN 0.166 nan 8.180 nan 0.000 0.482 135 A N 4.248 126.797 122.820 -0.452 0.000 2.332 135 A HA 0.615 4.908 4.320 -0.044 0.000 0.258 135 A C -0.381 177.048 177.584 -0.259 0.000 1.087 135 A CA -0.137 51.310 52.037 -0.983 0.000 0.802 135 A CB 0.215 18.002 19.000 -2.021 0.000 1.042 135 A HN 0.719 nan 8.150 nan 0.000 0.489 136 H N -0.090 118.781 119.070 -0.333 0.000 2.996 136 H HA 0.739 5.273 4.556 -0.037 0.000 0.368 136 H C -1.021 174.183 175.328 -0.206 0.000 1.185 136 H CA -0.870 55.050 56.048 -0.214 0.000 1.160 136 H CB 1.195 30.732 29.762 -0.375 0.000 1.820 136 H HN 0.840 nan 8.280 nan 0.000 0.547 137 R N 1.558 121.910 120.500 -0.246 0.000 2.651 137 R HA 0.437 4.750 4.340 -0.044 0.000 0.278 137 R C -1.276 174.861 176.300 -0.272 0.000 1.010 137 R CA -0.418 55.473 56.100 -0.348 0.000 0.896 137 R CB 2.131 31.904 30.300 -0.879 0.000 1.211 137 R HN 0.888 nan 8.270 nan 0.000 0.456 138 T N -0.027 114.457 114.554 -0.116 0.000 2.945 138 T HA 0.684 5.008 4.350 -0.044 0.000 0.286 138 T C -0.444 174.338 174.700 0.137 0.000 1.025 138 T CA -0.728 61.353 62.100 -0.032 0.000 1.039 138 T CB 1.917 70.806 68.868 0.036 0.000 1.068 138 T HN 0.246 nan 8.240 nan 0.000 0.497 139 V N 1.824 121.824 119.914 0.143 0.000 2.808 139 V HA 0.500 4.594 4.120 -0.044 0.000 0.308 139 V C -0.801 175.309 176.094 0.026 0.000 1.099 139 V CA -1.057 61.379 62.300 0.226 0.000 0.920 139 V CB 2.090 34.086 31.823 0.290 0.000 1.014 139 V HN 0.992 nan 8.190 nan 0.000 0.425 140 N N 3.982 122.749 118.700 0.111 0.000 2.439 140 N HA 0.356 5.069 4.740 -0.044 0.000 0.249 140 N C 0.297 175.663 175.510 -0.241 0.000 1.003 140 N CA -0.519 52.503 53.050 -0.046 0.000 0.942 140 N CB 1.232 39.847 38.487 0.213 0.000 1.115 140 N HN 0.803 nan 8.380 nan 0.000 0.505 141 I N 0.514 120.787 120.570 -0.495 0.000 3.904 141 I HA 0.513 4.657 4.170 -0.044 0.000 0.333 141 I C 0.702 176.496 176.117 -0.539 0.000 1.361 141 I CA -0.562 60.140 61.300 -0.996 0.000 1.116 141 I CB 0.315 37.847 38.000 -0.781 0.000 1.028 141 I HN 0.269 nan 8.210 nan 0.000 0.398 142 G N 0.380 109.043 108.800 -0.229 0.000 3.209 142 G HA2 0.292 4.226 3.960 -0.044 0.000 0.236 142 G HA3 0.292 4.226 3.960 -0.044 0.000 0.236 142 G C -0.417 174.496 174.900 0.022 0.000 1.329 142 G CA -0.204 44.854 45.100 -0.070 0.000 1.015 142 G HN 0.100 nan 8.290 nan 0.000 0.571 143 D N -0.302 120.122 120.400 0.041 0.000 2.379 143 D HA 0.166 4.779 4.640 -0.044 0.000 0.208 143 D C 0.324 176.669 176.300 0.075 0.000 1.065 143 D CA 0.531 54.564 54.000 0.055 0.000 0.848 143 D CB 1.002 41.829 40.800 0.046 0.000 0.949 143 D HN 0.268 nan 8.370 nan 0.000 0.509 144 E N 0.477 120.731 120.200 0.090 0.000 2.355 144 E HA 0.412 4.735 4.350 -0.044 0.000 0.261 144 E C -2.599 174.090 176.600 0.148 0.000 0.943 144 E CA -2.123 54.347 56.400 0.117 0.000 0.806 144 E CB 1.157 30.917 29.700 0.100 0.000 1.286 144 E HN -0.191 nan 8.360 nan 0.000 0.424 145 P HA 0.029 nan 4.420 nan 0.000 0.266 145 P C -0.741 176.653 177.300 0.157 0.000 1.195 145 P CA 0.190 63.343 63.100 0.087 0.000 0.768 145 P CB 0.142 31.831 31.700 -0.019 0.000 0.838 146 F N 4.906 124.857 119.950 0.000 0.000 2.388 146 F HA 0.538 5.045 4.527 -0.033 0.000 0.358 146 F C -0.828 174.996 175.800 0.040 0.000 1.122 146 F CA -1.000 57.039 58.000 0.064 0.000 1.056 146 F CB 0.198 39.275 39.000 0.129 0.000 1.155 146 F HN 0.127 nan 8.300 nan 0.000 0.461 147 I N 8.154 128.493 120.570 -0.385 0.000 2.465 147 I HA 0.461 4.605 4.170 -0.044 0.000 0.291 147 I C -1.075 174.772 176.117 -0.451 0.000 1.014 147 I CA -0.798 60.244 61.300 -0.430 0.000 1.093 147 I CB 1.632 39.500 38.000 -0.220 0.000 1.267 147 I HN 0.548 nan 8.210 nan 0.000 0.431 148 F N 5.216 124.916 119.950 -0.416 0.000 2.643 148 F HA 0.787 5.272 4.527 -0.071 0.000 0.314 148 F C -1.716 173.968 175.800 -0.194 0.000 1.096 148 F CA -1.328 56.473 58.000 -0.332 0.000 0.953 148 F CB 1.322 40.124 39.000 -0.330 0.000 1.345 148 F HN 0.226 nan 8.300 nan 0.000 0.468 149 L N 2.362 123.631 121.223 0.076 0.000 2.346 149 L HA 0.936 5.250 4.340 -0.044 0.000 0.276 149 L C -0.951 175.943 176.870 0.040 0.000 1.006 149 L CA -0.722 54.142 54.840 0.040 0.000 0.817 149 L CB 1.387 43.435 42.059 -0.018 0.000 1.272 149 L HN 1.032 nan 8.230 nan 0.000 0.421 150 A N 5.290 128.117 122.820 0.012 0.000 2.350 150 A HA 0.856 5.150 4.320 -0.044 0.000 0.324 150 A C -1.182 176.504 177.584 0.169 0.000 1.118 150 A CA -0.432 51.499 52.037 -0.177 0.000 0.783 150 A CB 0.925 19.619 19.000 -0.511 0.000 1.236 150 A HN 0.601 nan 8.150 nan 0.000 0.457 151 I N 2.493 123.159 120.570 0.161 0.000 2.418 151 I HA 0.520 4.664 4.170 -0.044 0.000 0.287 151 I C -1.044 175.229 176.117 0.260 0.000 1.008 151 I CA -0.235 61.187 61.300 0.204 0.000 1.104 151 I CB 1.585 39.636 38.000 0.085 0.000 1.264 151 I HN 0.608 nan 8.210 nan 0.000 0.438 152 Y N 4.258 124.603 120.300 0.075 0.000 2.524 152 Y HA 0.808 5.321 4.550 -0.063 0.000 0.347 152 Y C -3.091 172.806 175.900 -0.006 0.000 1.005 152 Y CA -4.023 54.097 58.100 0.033 0.000 1.025 152 Y CB 0.593 39.096 38.460 0.071 0.000 1.275 152 Y HN 0.310 nan 8.280 nan 0.000 0.460 153 P HA 0.083 nan 4.420 nan 0.000 0.264 153 P C 0.478 177.725 177.300 -0.088 0.000 1.193 153 P CA 0.871 63.932 63.100 -0.064 0.000 0.763 153 P CB 1.050 32.708 31.700 -0.070 0.000 0.810 154 A N 3.980 126.737 122.820 -0.105 0.000 2.084 154 A HA -0.204 4.089 4.320 -0.044 0.000 0.221 154 A C 1.380 178.946 177.584 -0.030 0.000 1.161 154 A CA 2.095 54.081 52.037 -0.086 0.000 0.653 154 A CB -0.897 18.070 19.000 -0.056 0.000 0.802 154 A HN 0.641 nan 8.150 nan 0.000 0.457 155 D N -1.616 118.762 120.400 -0.036 0.000 2.402 155 D HA 0.432 5.045 4.640 -0.044 0.000 0.216 155 D C 1.212 177.480 176.300 -0.053 0.000 1.128 155 D CA 0.589 54.573 54.000 -0.026 0.000 0.833 155 D CB -0.297 40.492 40.800 -0.018 0.000 0.971 155 D HN 0.247 nan 8.370 nan 0.000 0.503 156 A N 0.895 123.656 122.820 -0.098 0.000 1.898 156 A HA 0.396 4.689 4.320 -0.044 0.000 0.216 156 A C 1.658 179.152 177.584 -0.149 0.000 1.181 156 A CA 1.191 53.098 52.037 -0.217 0.000 0.620 156 A CB -1.135 17.572 19.000 -0.489 0.000 0.819 156 A HN 0.684 nan 8.150 nan 0.000 0.442 157 G N -1.706 106.991 108.800 -0.172 0.000 2.806 157 G HA2 -0.113 3.820 3.960 -0.044 0.000 0.236 157 G HA3 -0.113 3.820 3.960 -0.044 0.000 0.236 157 G C -0.531 174.124 174.900 -0.409 0.000 1.387 157 G CA 0.199 45.197 45.100 -0.170 0.000 0.884 157 G HN 1.119 nan 8.290 nan 0.000 0.560 158 H N -0.461 118.590 119.070 -0.033 0.000 2.689 158 H HA 0.542 5.068 4.556 -0.049 0.000 0.346 158 H C -0.916 174.301 175.328 -0.185 0.000 1.037 158 H CA -0.422 55.459 56.048 -0.278 0.000 1.234 158 H CB 2.008 31.349 29.762 -0.701 0.000 1.572 158 H HN 0.528 nan 8.280 nan 0.000 0.524 159 D N 2.598 122.993 120.400 -0.008 0.000 2.467 159 D HA 0.088 4.701 4.640 -0.044 0.000 0.220 159 D C -0.253 176.087 176.300 0.068 0.000 1.103 159 D CA -0.240 53.809 54.000 0.082 0.000 0.886 159 D CB 0.253 41.142 40.800 0.150 0.000 1.025 159 D HN 0.565 nan 8.370 nan 0.000 0.514 160 Y N 1.483 121.920 120.300 0.228 0.000 2.503 160 Y HA 0.188 4.710 4.550 -0.045 0.000 0.278 160 Y C 2.369 178.382 175.900 0.189 0.000 1.111 160 Y CA 0.248 58.489 58.100 0.235 0.000 1.270 160 Y CB 0.499 39.088 38.460 0.215 0.000 1.063 160 Y HN 0.506 nan 8.280 nan 0.000 0.548 161 G N -0.216 108.751 108.800 0.277 0.000 2.446 161 G HA2 -0.263 3.671 3.960 -0.044 0.000 0.217 161 G HA3 -0.263 3.671 3.960 -0.044 0.000 0.217 161 G C 1.733 176.700 174.900 0.112 0.000 1.168 161 G CA 1.773 46.973 45.100 0.167 0.000 0.771 161 G HN 0.264 nan 8.290 nan 0.000 0.551 162 T N 1.383 116.007 114.554 0.118 0.000 2.788 162 T HA -0.076 4.248 4.350 -0.044 0.000 0.268 162 T C 2.307 177.064 174.700 0.094 0.000 1.044 162 T CA 0.856 63.009 62.100 0.088 0.000 1.139 162 T CB -0.062 68.864 68.868 0.096 0.000 0.867 162 T HN 0.082 nan 8.240 nan 0.000 0.454 163 I N 1.409 122.055 120.570 0.126 0.000 2.406 163 I HA 0.039 4.183 4.170 -0.044 0.000 0.249 163 I C 2.867 179.009 176.117 0.041 0.000 1.122 163 I CA 0.566 61.910 61.300 0.073 0.000 1.431 163 I CB -1.656 36.410 38.000 0.110 0.000 1.087 163 I HN 0.157 nan 8.210 nan 0.000 0.424 164 A N 0.239 123.078 122.820 0.031 0.000 1.940 164 A HA -0.244 4.049 4.320 -0.044 0.000 0.219 164 A C 2.382 179.817 177.584 -0.249 0.000 1.176 164 A CA 1.934 53.828 52.037 -0.239 0.000 0.631 164 A CB -0.549 18.420 19.000 -0.052 0.000 0.814 164 A HN 0.506 nan 8.150 nan 0.000 0.446 165 E N -0.354 119.784 120.200 -0.103 0.000 2.042 165 E HA -0.110 4.213 4.350 -0.044 0.000 0.189 165 E C 1.754 178.305 176.600 -0.082 0.000 0.974 165 E CA 1.147 57.490 56.400 -0.094 0.000 0.806 165 E CB -0.010 29.652 29.700 -0.064 0.000 0.769 165 E HN 0.675 nan 8.360 nan 0.000 0.451 166 K N -0.433 119.945 120.400 -0.037 0.000 2.308 166 K HA 0.231 4.524 4.320 -0.044 0.000 0.197 166 K C 1.036 177.762 176.600 0.210 0.000 1.049 166 K CA 0.487 56.776 56.287 0.003 0.000 0.991 166 K CB 0.973 33.432 32.500 -0.068 0.000 0.836 166 K HN 0.231 nan 8.250 nan 0.000 0.500 167 G N 1.708 110.600 108.800 0.153 0.000 2.642 167 G HA2 -0.274 3.660 3.960 -0.044 0.000 0.231 167 G HA3 -0.274 3.660 3.960 -0.044 0.000 0.231 167 G C -0.829 174.201 174.900 0.217 0.000 1.338 167 G CA -0.598 44.626 45.100 0.207 0.000 0.883 167 G HN 0.097 nan 8.290 nan 0.000 0.570 168 F N 0.840 120.762 119.950 -0.048 0.000 2.425 168 F HA 0.554 5.053 4.527 -0.047 0.000 0.331 168 F C 1.894 177.353 175.800 -0.568 0.000 1.085 168 F CA 0.328 58.186 58.000 -0.236 0.000 1.028 168 F CB 1.966 40.813 39.000 -0.255 0.000 1.177 168 F HN 0.738 nan 8.300 nan 0.000 0.487 169 S N 0.432 115.557 115.700 -0.959 0.000 2.465 169 S HA -0.036 4.407 4.470 -0.044 0.000 0.241 169 S C 0.530 174.852 174.600 -0.464 0.000 1.000 169 S CA 0.848 58.235 58.200 -1.356 0.000 0.964 169 S CB -0.328 61.986 63.200 -1.476 0.000 0.763 169 S HN 0.444 nan 8.310 nan 0.000 0.512 170 K N 0.783 121.046 120.400 -0.228 0.000 2.350 170 K HA 0.691 4.984 4.320 -0.044 0.000 0.241 170 K C -0.327 176.226 176.600 -0.079 0.000 0.994 170 K CA -0.852 55.364 56.287 -0.118 0.000 0.839 170 K CB 2.072 34.512 32.500 -0.099 0.000 1.244 170 K HN 0.411 nan 8.250 nan 0.000 0.443 171 I N -2.684 117.847 120.570 -0.065 0.000 2.969 171 I HA 0.573 4.717 4.170 -0.044 0.000 0.307 171 I C -0.837 175.245 176.117 -0.058 0.000 1.149 171 I CA -1.269 60.011 61.300 -0.033 0.000 1.008 171 I CB 2.204 40.234 38.000 0.050 0.000 1.232 171 I HN 0.053 nan 8.210 nan 0.000 0.435 172 V N 4.755 124.670 119.914 0.002 0.000 2.407 172 V HA 0.610 4.703 4.120 -0.044 0.000 0.291 172 V C -0.076 176.115 176.094 0.163 0.000 1.018 172 V CA -0.352 61.934 62.300 -0.023 0.000 0.842 172 V CB 1.209 32.954 31.823 -0.131 0.000 0.996 172 V HN 0.742 nan 8.190 nan 0.000 0.426 173 I N 0.485 121.107 120.570 0.086 0.000 3.174 173 I HA 0.715 4.858 4.170 -0.044 0.000 0.313 173 I C -0.538 175.561 176.117 -0.029 0.000 1.155 173 I CA -0.977 60.297 61.300 -0.042 0.000 0.977 173 I CB 2.464 40.437 38.000 -0.045 0.000 1.248 173 I HN 0.523 nan 8.210 nan 0.000 0.453 174 E N 2.068 122.109 120.200 -0.266 0.000 2.115 174 E HA 0.294 4.618 4.350 -0.044 0.000 0.282 174 E C -1.196 175.363 176.600 -0.069 0.000 0.987 174 E CA -0.328 56.008 56.400 -0.108 0.000 0.797 174 E CB 1.068 30.652 29.700 -0.194 0.000 1.086 174 E HN 0.634 nan 8.360 nan 0.000 0.397 175 E N 4.048 124.236 120.200 -0.019 0.000 2.241 175 E HA 0.186 4.510 4.350 -0.044 0.000 0.263 175 E C -1.048 175.549 176.600 -0.006 0.000 0.882 175 E CA -0.476 55.912 56.400 -0.019 0.000 0.769 175 E CB 0.596 30.286 29.700 -0.017 0.000 1.185 175 E HN 0.705 nan 8.360 nan 0.000 0.415 176 N N 3.369 122.064 118.700 -0.008 0.000 2.725 176 N HA -0.291 4.422 4.740 -0.044 0.000 0.251 176 N C 0.673 176.186 175.510 0.006 0.000 1.031 176 N CA 0.471 53.520 53.050 -0.002 0.000 0.720 176 N CB -0.899 37.587 38.487 -0.001 0.000 0.930 176 N HN 0.940 nan 8.380 nan 0.000 0.543 177 G N -1.045 107.761 108.800 0.010 0.000 2.245 177 G HA2 -0.371 3.562 3.960 -0.044 0.000 0.264 177 G HA3 -0.371 3.562 3.960 -0.044 0.000 0.264 177 G C -0.141 174.785 174.900 0.042 0.000 0.985 177 G CA 0.986 46.100 45.100 0.024 0.000 0.625 177 G HN 0.615 nan 8.290 nan 0.000 0.536 178 E N -0.002 120.219 120.200 0.036 0.000 2.191 178 E HA 0.567 4.890 4.350 -0.044 0.000 0.274 178 E C -0.060 176.577 176.600 0.063 0.000 0.948 178 E CA -1.019 55.405 56.400 0.040 0.000 0.802 178 E CB 2.568 32.278 29.700 0.016 0.000 1.137 178 E HN 0.089 nan 8.360 nan 0.000 0.397 179 V N 2.875 122.831 119.914 0.070 0.000 2.572 179 V HA 0.113 4.206 4.120 -0.044 0.000 0.291 179 V C 0.059 176.137 176.094 -0.027 0.000 1.039 179 V CA 0.223 62.574 62.300 0.086 0.000 1.055 179 V CB 0.222 32.038 31.823 -0.011 0.000 0.969 179 V HN 0.596 nan 8.190 nan 0.000 0.482 180 K N 3.124 123.496 120.400 -0.047 0.000 2.464 180 K HA 0.680 4.973 4.320 -0.044 0.000 0.253 180 K C -1.539 174.946 176.600 -0.191 0.000 0.933 180 K CA -0.730 55.487 56.287 -0.115 0.000 0.801 180 K CB 2.655 35.118 32.500 -0.061 0.000 1.271 180 K HN 0.404 nan 8.250 nan 0.000 0.430 181 V N 3.687 123.446 119.914 -0.258 0.000 2.347 181 V HA 0.408 4.501 4.120 -0.044 0.000 0.280 181 V C -0.202 175.802 176.094 -0.151 0.000 1.021 181 V CA -0.680 61.447 62.300 -0.287 0.000 0.847 181 V CB 0.976 32.545 31.823 -0.423 0.000 0.990 181 V HN 0.587 nan 8.190 nan 0.000 0.444 182 V N 0.960 120.811 119.914 -0.105 0.000 3.141 182 V HA 0.702 4.795 4.120 -0.044 0.000 0.312 182 V C -0.505 175.562 176.094 -0.045 0.000 1.157 182 V CA -1.120 61.144 62.300 -0.059 0.000 1.041 182 V CB 2.112 33.913 31.823 -0.036 0.000 1.071 182 V HN 0.558 nan 8.190 nan 0.000 0.441 183 D N 2.615 123.001 120.400 -0.024 0.000 2.488 183 D HA 0.125 4.738 4.640 -0.044 0.000 0.238 183 D C -0.039 176.270 176.300 0.016 0.000 1.138 183 D CA 0.698 54.692 54.000 -0.010 0.000 0.873 183 D CB 0.297 41.108 40.800 0.017 0.000 1.183 183 D HN 0.746 nan 8.370 nan 0.000 0.458 184 N N 3.059 121.774 118.700 0.025 0.000 2.411 184 N HA 0.077 4.790 4.740 -0.044 0.000 0.259 184 N C -1.739 173.850 175.510 0.131 0.000 1.103 184 N CA -1.674 51.425 53.050 0.080 0.000 0.954 184 N CB 1.218 39.759 38.487 0.089 0.000 1.085 184 N HN 0.107 nan 8.380 nan 0.000 0.485 185 P HA -0.066 nan 4.420 nan 0.000 0.221 185 P C 0.781 178.151 177.300 0.118 0.000 1.150 185 P CA 0.845 64.006 63.100 0.102 0.000 0.800 185 P CB 0.480 32.225 31.700 0.075 0.000 0.787 186 R N -2.323 118.259 120.500 0.138 0.000 2.280 186 R HA -0.023 4.291 4.340 -0.044 0.000 0.207 186 R C 0.942 177.332 176.300 0.149 0.000 1.043 186 R CA 0.346 56.519 56.100 0.121 0.000 1.006 186 R CB -0.201 30.170 30.300 0.118 0.000 0.885 186 R HN 0.247 nan 8.270 nan 0.000 0.467 187 W N 0.000 121.304 121.300 0.006 0.000 2.388 187 W HA 0.000 4.634 4.660 -0.044 0.000 0.303 187 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 187 W CB 0.000 29.464 29.460 0.007 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535