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 2vcv_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNGR GRMEPIRWLL AAAGVEFEEK FIGSAEDLGK LRNDGSLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYTEGMADLN DATA SEQUENCE EMILLLPLCR PEEKDAKIAL IKEKTKSRYF PAFEKVLQSH GQDYLVGNKL DATA SEQUENCE SRADISLVEL LYYVEELDSS LISNFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPADAKAL EEARKIFRF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.650 176.600 0.083 0.000 0.988 4 K CA 0.000 56.330 56.287 0.071 0.000 0.838 4 K CB 0.000 32.530 32.500 0.050 0.000 1.064 5 P HA -0.005 nan 4.420 nan 0.000 0.266 5 P C -1.209 176.140 177.300 0.083 0.000 1.193 5 P CA -0.097 63.058 63.100 0.092 0.000 0.770 5 P CB 0.475 32.231 31.700 0.094 0.000 0.836 6 K N 2.755 123.174 120.400 0.032 0.000 2.413 6 K HA 0.416 4.735 4.320 -0.001 0.000 0.257 6 K C -1.141 175.396 176.600 -0.106 0.000 0.946 6 K CA -0.429 55.829 56.287 -0.049 0.000 0.823 6 K CB 0.531 32.978 32.500 -0.088 0.000 1.109 6 K HN 0.321 nan 8.250 nan 0.000 0.427 7 L N 5.390 126.519 121.223 -0.156 0.000 2.265 7 L HA 0.366 4.705 4.340 -0.001 0.000 0.289 7 L C -0.145 176.614 176.870 -0.185 0.000 1.033 7 L CA -0.857 53.907 54.840 -0.127 0.000 0.814 7 L CB 0.874 42.846 42.059 -0.145 0.000 1.203 7 L HN 0.578 nan 8.230 nan 0.000 0.423 8 H N 4.228 123.328 119.070 0.051 0.000 2.640 8 H HA 0.410 4.965 4.556 -0.001 0.000 0.297 8 H C -1.231 174.275 175.328 0.296 0.000 1.073 8 H CA -0.101 56.018 56.048 0.118 0.000 1.305 8 H CB 1.256 31.079 29.762 0.103 0.000 1.404 8 H HN 0.486 nan 8.280 nan 0.000 0.459 9 Y N 2.471 122.893 120.300 0.203 0.000 2.713 9 Y HA 0.122 4.671 4.550 -0.001 0.000 0.335 9 Y C -0.921 175.216 175.900 0.394 0.000 1.222 9 Y CA -1.694 56.572 58.100 0.277 0.000 1.061 9 Y CB 0.978 39.502 38.460 0.107 0.000 1.314 9 Y HN 0.423 nan 8.280 nan 0.000 0.453 10 F N 1.141 121.120 119.950 0.048 0.000 2.435 10 F HA 0.344 4.870 4.527 -0.001 0.000 0.316 10 F C 0.439 176.442 175.800 0.339 0.000 1.220 10 F CA -0.706 57.404 58.000 0.182 0.000 1.241 10 F CB 0.339 39.404 39.000 0.108 0.000 1.234 10 F HN 0.446 nan 8.300 nan 0.000 0.569 11 N N 1.434 120.234 118.700 0.168 0.000 2.671 11 N HA 0.424 5.163 4.740 -0.001 0.000 0.274 11 N C -0.389 175.055 175.510 -0.110 0.000 1.188 11 N CA 0.418 53.307 53.050 -0.269 0.000 1.065 11 N CB -0.249 37.816 38.487 -0.703 0.000 1.415 11 N HN 1.061 nan 8.380 nan 0.000 0.511 12 G N 1.427 110.039 108.800 -0.314 0.000 2.441 12 G HA2 0.178 4.137 3.960 -0.001 0.000 0.294 12 G HA3 0.178 4.137 3.960 -0.001 0.000 0.294 12 G C 0.393 175.188 174.900 -0.175 0.000 1.393 12 G CA -0.606 44.388 45.100 -0.176 0.000 0.796 12 G HN 0.339 nan 8.290 nan 0.000 0.494 13 R N -0.319 120.190 120.500 0.016 0.000 2.056 13 R HA 0.230 4.569 4.340 -0.001 0.000 0.227 13 R C 2.255 178.589 176.300 0.057 0.000 1.149 13 R CA 1.555 57.684 56.100 0.050 0.000 0.937 13 R CB -0.856 29.475 30.300 0.051 0.000 0.835 13 R HN 1.277 nan 8.270 nan 0.000 0.430 14 G N 0.900 109.825 108.800 0.208 0.000 2.661 14 G HA2 -0.406 3.553 3.960 -0.001 0.000 0.327 14 G HA3 -0.406 3.553 3.960 -0.001 0.000 0.327 14 G C 0.604 175.548 174.900 0.073 0.000 1.320 14 G CA 0.977 46.267 45.100 0.317 0.000 0.997 14 G HN 0.404 nan 8.290 nan 0.000 0.543 15 R N -0.746 119.757 120.500 0.005 0.000 2.246 15 R HA 0.197 4.537 4.340 -0.001 0.000 0.199 15 R C 2.556 178.656 176.300 -0.333 0.000 0.984 15 R CA 1.051 57.066 56.100 -0.142 0.000 1.015 15 R CB -0.147 30.118 30.300 -0.059 0.000 0.930 15 R HN 0.432 nan 8.270 nan 0.000 0.475 16 M N 1.194 120.351 119.600 -0.739 0.000 2.394 16 M HA -0.065 4.414 4.480 -0.001 0.000 0.264 16 M C 1.756 177.907 176.300 -0.249 0.000 1.073 16 M CA 1.467 56.395 55.300 -0.620 0.000 1.111 16 M CB 0.079 32.107 32.600 -0.954 0.000 1.401 16 M HN -0.113 nan 8.290 nan 0.000 0.448 17 E N 0.309 120.447 120.200 -0.104 0.000 2.077 17 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 17 E C -0.942 175.787 176.600 0.216 0.000 0.989 17 E CA 1.636 58.117 56.400 0.135 0.000 0.800 17 E CB -1.195 28.650 29.700 0.242 0.000 0.746 17 E HN 0.334 nan 8.360 nan 0.000 0.452 18 P HA -0.092 nan 4.420 nan 0.000 0.220 18 P C 0.971 178.274 177.300 0.006 0.000 1.148 18 P CA 1.137 64.257 63.100 0.034 0.000 0.803 18 P CB -0.004 31.664 31.700 -0.053 0.000 0.782 19 I N -0.915 119.613 120.570 -0.071 0.000 2.315 19 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 19 I C 2.548 178.507 176.117 -0.262 0.000 1.117 19 I CA 1.252 62.459 61.300 -0.154 0.000 1.404 19 I CB -0.413 37.476 38.000 -0.185 0.000 1.071 19 I HN -0.141 nan 8.210 nan 0.000 0.419 20 R N -0.034 120.329 120.500 -0.227 0.000 2.080 20 R HA -0.217 4.122 4.340 -0.001 0.000 0.236 20 R C 2.161 178.215 176.300 -0.410 0.000 1.137 20 R CA 2.083 58.024 56.100 -0.264 0.000 0.943 20 R CB -0.669 29.731 30.300 0.167 0.000 0.846 20 R HN 0.318 nan 8.270 nan 0.000 0.431 21 W N 0.854 121.892 121.300 -0.437 0.000 2.321 21 W HA -0.202 4.457 4.660 -0.001 0.000 0.306 21 W C 2.149 178.384 176.519 -0.474 0.000 1.217 21 W CA 0.914 57.896 57.345 -0.605 0.000 1.257 21 W CB -0.563 28.771 29.460 -0.209 0.000 1.145 21 W HN 0.113 nan 8.180 nan 0.000 0.509 22 L N -0.447 120.728 121.223 -0.081 0.000 2.072 22 L HA -0.056 4.283 4.340 -0.001 0.000 0.205 22 L C 2.147 178.912 176.870 -0.174 0.000 1.079 22 L CA 1.723 56.504 54.840 -0.098 0.000 0.752 22 L CB -1.101 40.912 42.059 -0.077 0.000 0.906 22 L HN -0.039 nan 8.230 nan 0.000 0.436 23 L N -0.767 120.325 121.223 -0.219 0.000 2.017 23 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 23 L C 2.651 179.424 176.870 -0.162 0.000 1.073 23 L CA 1.272 55.990 54.840 -0.204 0.000 0.745 23 L CB -0.843 41.077 42.059 -0.232 0.000 0.894 23 L HN 0.371 nan 8.230 nan 0.000 0.432 24 A N 0.003 122.704 122.820 -0.198 0.000 1.865 24 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 24 A C 2.498 179.946 177.584 -0.227 0.000 1.191 24 A CA 1.921 53.808 52.037 -0.249 0.000 0.623 24 A CB -0.869 17.692 19.000 -0.731 0.000 0.826 24 A HN 0.423 nan 8.150 nan 0.000 0.444 25 A N -0.435 122.239 122.820 -0.243 0.000 1.978 25 A HA 0.173 4.492 4.320 -0.001 0.000 0.220 25 A C 2.312 179.826 177.584 -0.116 0.000 1.170 25 A CA 1.933 53.898 52.037 -0.121 0.000 0.636 25 A CB -0.790 18.183 19.000 -0.044 0.000 0.810 25 A HN 1.146 nan 8.150 nan 0.000 0.448 26 A N -1.796 120.910 122.820 -0.190 0.000 2.206 26 A HA 0.395 4.715 4.320 -0.001 0.000 0.211 26 A C 1.752 179.175 177.584 -0.268 0.000 1.158 26 A CA 1.229 53.103 52.037 -0.271 0.000 0.761 26 A CB -0.894 17.778 19.000 -0.546 0.000 0.801 26 A HN 1.923 nan 8.150 nan 0.000 0.473 27 G N -1.534 107.153 108.800 -0.190 0.000 2.142 27 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.225 27 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.225 27 G C -0.071 174.753 174.900 -0.127 0.000 1.015 27 G CA 0.070 45.095 45.100 -0.125 0.000 0.716 27 G HN 0.844 nan 8.290 nan 0.000 0.508 28 V N 0.875 120.698 119.914 -0.152 0.000 2.347 28 V HA 0.387 4.506 4.120 -0.001 0.000 0.280 28 V C 0.527 176.639 176.094 0.030 0.000 1.021 28 V CA -0.837 61.408 62.300 -0.092 0.000 0.847 28 V CB 1.422 33.130 31.823 -0.191 0.000 0.990 28 V HN 0.440 nan 8.190 nan 0.000 0.444 29 E N 5.280 125.480 120.200 -0.000 0.000 2.344 29 E HA 0.459 4.808 4.350 -0.001 0.000 0.270 29 E C -0.772 175.855 176.600 0.045 0.000 1.021 29 E CA -0.012 56.352 56.400 -0.059 0.000 0.887 29 E CB 0.730 30.384 29.700 -0.076 0.000 0.997 29 E HN 0.622 nan 8.360 nan 0.000 0.429 30 F N -0.783 119.145 119.950 -0.037 0.000 2.603 30 F HA 0.577 5.104 4.527 -0.001 0.000 0.317 30 F C -0.269 175.500 175.800 -0.051 0.000 1.066 30 F CA -1.293 56.683 58.000 -0.040 0.000 0.941 30 F CB 1.141 40.114 39.000 -0.045 0.000 1.291 30 F HN 0.199 nan 8.300 nan 0.000 0.472 31 E N 0.382 120.668 120.200 0.144 0.000 2.232 31 E HA 0.496 4.846 4.350 -0.001 0.000 0.264 31 E C -1.333 175.281 176.600 0.023 0.000 0.973 31 E CA -1.094 55.315 56.400 0.014 0.000 0.849 31 E CB 2.086 31.762 29.700 -0.041 0.000 1.198 31 E HN 0.646 nan 8.360 nan 0.000 0.407 32 E N 1.062 121.160 120.200 -0.170 0.000 2.248 32 E HA 0.286 4.636 4.350 -0.001 0.000 0.267 32 E C -1.046 175.170 176.600 -0.640 0.000 0.877 32 E CA -0.721 55.418 56.400 -0.436 0.000 0.759 32 E CB 2.421 31.743 29.700 -0.629 0.000 1.182 32 E HN 0.125 nan 8.360 nan 0.000 0.418 33 K N 3.348 123.384 120.400 -0.607 0.000 2.389 33 K HA 0.288 4.607 4.320 -0.001 0.000 0.261 33 K C -1.325 175.115 176.600 -0.267 0.000 1.014 33 K CA -0.531 55.510 56.287 -0.410 0.000 0.920 33 K CB 0.428 32.741 32.500 -0.311 0.000 1.149 33 K HN 0.290 nan 8.250 nan 0.000 0.444 34 F N 4.885 124.872 119.950 0.061 0.000 2.445 34 F HA 0.278 4.804 4.527 -0.001 0.000 0.359 34 F C 0.682 176.543 175.800 0.102 0.000 1.101 34 F CA -0.665 57.394 58.000 0.097 0.000 1.177 34 F CB 0.447 39.500 39.000 0.089 0.000 1.110 34 F HN 0.284 nan 8.300 nan 0.000 0.522 35 I N 3.403 124.166 120.570 0.322 0.000 2.421 35 I HA 0.144 4.313 4.170 -0.001 0.000 0.291 35 I C 1.235 177.446 176.117 0.156 0.000 1.089 35 I CA 0.385 61.797 61.300 0.188 0.000 1.354 35 I CB 0.460 38.542 38.000 0.138 0.000 1.413 35 I HN 0.884 nan 8.210 nan 0.000 0.513 36 G N 4.171 113.024 108.800 0.089 0.000 2.939 36 G HA2 0.169 4.128 3.960 -0.001 0.000 0.216 36 G HA3 0.169 4.128 3.960 -0.001 0.000 0.216 36 G C 0.323 175.210 174.900 -0.022 0.000 1.125 36 G CA 0.298 45.428 45.100 0.050 0.000 0.766 36 G HN 0.617 nan 8.290 nan 0.000 0.541 37 S N -1.907 113.760 115.700 -0.055 0.000 2.685 37 S HA 0.674 5.143 4.470 -0.001 0.000 0.282 37 S C 0.882 175.398 174.600 -0.140 0.000 1.159 37 S CA 0.203 58.349 58.200 -0.090 0.000 0.833 37 S CB 1.454 64.623 63.200 -0.051 0.000 1.151 37 S HN 0.474 nan 8.310 nan 0.000 0.485 38 A N 0.209 122.945 122.820 -0.140 0.000 2.066 38 A HA 0.126 4.446 4.320 -0.001 0.000 0.218 38 A C 1.667 179.195 177.584 -0.093 0.000 1.157 38 A CA 1.294 53.242 52.037 -0.148 0.000 0.670 38 A CB -0.938 17.989 19.000 -0.122 0.000 0.804 38 A HN 0.803 nan 8.150 nan 0.000 0.453 39 E N 0.684 120.845 120.200 -0.064 0.000 2.107 39 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 39 E C 1.394 177.977 176.600 -0.028 0.000 0.982 39 E CA 1.148 57.525 56.400 -0.038 0.000 0.809 39 E CB -0.228 29.456 29.700 -0.027 0.000 0.756 39 E HN 0.512 nan 8.360 nan 0.000 0.459 40 D N 0.183 120.566 120.400 -0.029 0.000 2.092 40 D HA -0.167 4.472 4.640 -0.001 0.000 0.193 40 D C 1.928 178.223 176.300 -0.009 0.000 0.994 40 D CA 0.788 54.785 54.000 -0.005 0.000 0.828 40 D CB -0.386 40.419 40.800 0.009 0.000 0.963 40 D HN 0.083 nan 8.370 nan 0.000 0.450 41 L N 1.009 122.200 121.223 -0.053 0.000 2.012 41 L HA -0.049 4.290 4.340 -0.001 0.000 0.210 41 L C 2.243 179.103 176.870 -0.016 0.000 1.073 41 L CA 2.335 57.147 54.840 -0.048 0.000 0.748 41 L CB -1.094 40.872 42.059 -0.155 0.000 0.891 41 L HN 0.093 nan 8.230 nan 0.000 0.431 42 G N -0.684 108.099 108.800 -0.028 0.000 2.469 42 G HA2 -0.402 3.557 3.960 -0.001 0.000 0.219 42 G HA3 -0.402 3.557 3.960 -0.001 0.000 0.219 42 G C 1.727 176.624 174.900 -0.005 0.000 1.150 42 G CA 1.084 46.177 45.100 -0.013 0.000 0.763 42 G HN 0.494 nan 8.290 nan 0.000 0.561 43 K N 0.046 120.443 120.400 -0.005 0.000 2.057 43 K HA 0.005 4.324 4.320 -0.001 0.000 0.207 43 K C 2.578 179.173 176.600 -0.007 0.000 1.049 43 K CA 0.994 57.279 56.287 -0.003 0.000 0.931 43 K CB -0.289 32.213 32.500 0.004 0.000 0.714 43 K HN 0.369 nan 8.250 nan 0.000 0.440 44 L N 0.454 121.674 121.223 -0.005 0.000 2.012 44 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 44 L C 2.893 179.751 176.870 -0.020 0.000 1.073 44 L CA 1.542 56.367 54.840 -0.025 0.000 0.748 44 L CB -0.461 41.588 42.059 -0.017 0.000 0.891 44 L HN 0.268 nan 8.230 nan 0.000 0.431 45 R N 0.234 120.735 120.500 0.001 0.000 2.070 45 R HA -0.158 4.182 4.340 -0.001 0.000 0.233 45 R C 2.191 178.488 176.300 -0.005 0.000 1.137 45 R CA 1.762 57.866 56.100 0.006 0.000 0.945 45 R CB -0.114 30.199 30.300 0.023 0.000 0.845 45 R HN 0.346 nan 8.270 nan 0.000 0.430 46 N N 0.852 119.549 118.700 -0.005 0.000 2.223 46 N HA -0.129 4.610 4.740 -0.001 0.000 0.185 46 N C 0.635 176.136 175.510 -0.014 0.000 1.016 46 N CA 1.233 54.279 53.050 -0.007 0.000 0.863 46 N CB -0.233 38.251 38.487 -0.005 0.000 0.983 46 N HN 0.278 nan 8.380 nan 0.000 0.429 47 D N -0.366 120.022 120.400 -0.019 0.000 2.363 47 D HA 0.106 4.745 4.640 -0.001 0.000 0.226 47 D C 1.097 177.377 176.300 -0.033 0.000 1.020 47 D CA 0.438 54.424 54.000 -0.024 0.000 0.892 47 D CB -0.304 40.480 40.800 -0.026 0.000 0.900 47 D HN 0.324 nan 8.370 nan 0.000 0.531 48 G N 0.130 108.909 108.800 -0.035 0.000 2.147 48 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.244 48 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.244 48 G C 1.244 176.108 174.900 -0.061 0.000 1.005 48 G CA 0.560 45.633 45.100 -0.045 0.000 0.713 48 G HN 0.311 nan 8.290 nan 0.000 0.515 49 S N -0.795 114.866 115.700 -0.065 0.000 2.501 49 S HA 0.309 4.778 4.470 -0.001 0.000 0.220 49 S C 0.937 175.486 174.600 -0.084 0.000 0.997 49 S CA 0.360 58.508 58.200 -0.088 0.000 0.919 49 S CB 0.102 63.228 63.200 -0.123 0.000 0.778 49 S HN 0.493 nan 8.310 nan 0.000 0.523 50 L N 1.684 122.871 121.223 -0.060 0.000 2.318 50 L HA 0.426 4.765 4.340 -0.001 0.000 0.277 50 L C 0.979 177.798 176.870 -0.086 0.000 1.008 50 L CA -0.214 54.604 54.840 -0.037 0.000 0.846 50 L CB 1.051 43.125 42.059 0.025 0.000 1.220 50 L HN 0.150 nan 8.230 nan 0.000 0.423 51 M N 2.397 121.890 119.600 -0.178 0.000 2.106 51 M HA -0.164 4.315 4.480 -0.001 0.000 0.259 51 M C 0.447 176.414 176.300 -0.555 0.000 1.068 51 M CA 2.369 57.410 55.300 -0.433 0.000 1.100 51 M CB 0.145 32.365 32.600 -0.633 0.000 1.351 51 M HN 0.494 nan 8.290 nan 0.000 0.404 52 F N 0.309 120.274 119.950 0.025 0.000 2.708 52 F HA 0.292 4.818 4.527 -0.001 0.000 0.300 52 F C 0.587 176.413 175.800 0.043 0.000 1.118 52 F CA -0.245 57.773 58.000 0.031 0.000 1.307 52 F CB -0.126 38.893 39.000 0.031 0.000 0.986 52 F HN 0.272 nan 8.300 nan 0.000 0.522 53 Q N -0.916 118.967 119.800 0.139 0.000 2.424 53 Q HA -0.245 4.094 4.340 -0.001 0.000 0.234 53 Q C -0.192 175.900 176.000 0.153 0.000 0.748 53 Q CA 0.874 56.748 55.803 0.117 0.000 1.286 53 Q CB -1.612 27.193 28.738 0.112 0.000 1.494 53 Q HN 0.546 nan 8.270 nan 0.000 0.683 54 Q N 0.099 120.009 119.800 0.183 0.000 2.433 54 Q HA 0.716 5.056 4.340 -0.001 0.000 0.279 54 Q C -0.353 175.781 176.000 0.223 0.000 1.105 54 Q CA -0.593 55.337 55.803 0.213 0.000 0.815 54 Q CB 2.708 31.565 28.738 0.198 0.000 1.403 54 Q HN 0.142 nan 8.270 nan 0.000 0.435 55 V N -2.065 118.025 119.914 0.293 0.000 2.975 55 V HA 0.657 4.776 4.120 -0.001 0.000 0.318 55 V C -2.529 173.776 176.094 0.352 0.000 1.077 55 V CA -2.630 59.877 62.300 0.345 0.000 1.000 55 V CB 0.672 32.788 31.823 0.489 0.000 1.066 55 V HN 0.588 nan 8.190 nan 0.000 0.452 56 P HA 0.188 nan 4.420 nan 0.000 0.264 56 P C -0.596 176.807 177.300 0.171 0.000 1.183 56 P CA 0.268 63.492 63.100 0.206 0.000 0.763 56 P CB 0.198 31.881 31.700 -0.027 0.000 0.807 57 M N 3.545 123.260 119.600 0.191 0.000 2.464 57 M HA 0.439 4.918 4.480 -0.001 0.000 0.308 57 M C -1.833 174.561 176.300 0.157 0.000 1.127 57 M CA -0.893 54.484 55.300 0.127 0.000 0.913 57 M CB 2.269 34.912 32.600 0.071 0.000 1.689 57 M HN -0.001 nan 8.290 nan 0.000 0.445 58 V N 4.106 124.075 119.914 0.091 0.000 2.569 58 V HA 0.330 4.450 4.120 -0.001 0.000 0.301 58 V C -0.671 175.455 176.094 0.052 0.000 1.044 58 V CA -0.770 61.575 62.300 0.075 0.000 0.874 58 V CB 2.087 33.905 31.823 -0.008 0.000 1.002 58 V HN 0.812 nan 8.190 nan 0.000 0.424 59 E N 4.886 125.149 120.200 0.105 0.000 2.129 59 E HA 0.522 4.871 4.350 -0.001 0.000 0.283 59 E C -0.684 175.930 176.600 0.022 0.000 1.080 59 E CA 0.001 56.435 56.400 0.056 0.000 0.867 59 E CB 1.738 31.504 29.700 0.110 0.000 1.056 59 E HN 0.560 nan 8.360 nan 0.000 0.404 60 I N 2.554 123.108 120.570 -0.028 0.000 2.607 60 I HA 0.106 4.275 4.170 -0.001 0.000 0.290 60 I C -1.030 175.063 176.117 -0.040 0.000 1.129 60 I CA -0.541 60.750 61.300 -0.014 0.000 1.042 60 I CB 1.478 39.471 38.000 -0.012 0.000 1.242 60 I HN 0.392 nan 8.210 nan 0.000 0.421 61 D N 6.019 126.439 120.400 0.033 0.000 2.692 61 D HA -0.218 4.421 4.640 -0.001 0.000 0.233 61 D C 1.030 177.328 176.300 -0.004 0.000 1.172 61 D CA 1.604 55.626 54.000 0.037 0.000 0.636 61 D CB -1.109 39.745 40.800 0.090 0.000 1.028 61 D HN 1.228 nan 8.370 nan 0.000 0.419 62 G N -1.338 107.458 108.800 -0.006 0.000 2.284 62 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.247 62 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.247 62 G C 0.449 175.328 174.900 -0.036 0.000 1.012 62 G CA 0.576 45.668 45.100 -0.014 0.000 0.618 62 G HN 0.454 nan 8.290 nan 0.000 0.521 63 M N 0.309 119.865 119.600 -0.072 0.000 2.288 63 M HA 0.482 4.962 4.480 -0.001 0.000 0.334 63 M C 0.342 176.591 176.300 -0.086 0.000 1.150 63 M CA -0.028 55.215 55.300 -0.096 0.000 1.118 63 M CB 1.186 33.692 32.600 -0.157 0.000 1.501 63 M HN -0.057 nan 8.290 nan 0.000 0.462 64 K N 3.043 123.397 120.400 -0.078 0.000 2.432 64 K HA 0.443 4.762 4.320 -0.001 0.000 0.226 64 K C -1.303 175.257 176.600 -0.067 0.000 1.057 64 K CA -0.179 56.069 56.287 -0.064 0.000 1.034 64 K CB 0.259 32.717 32.500 -0.070 0.000 1.561 64 K HN 0.592 nan 8.250 nan 0.000 0.492 65 L N 3.412 124.593 121.223 -0.069 0.000 2.319 65 L HA 0.213 4.552 4.340 -0.001 0.000 0.280 65 L C 0.589 177.457 176.870 -0.003 0.000 1.099 65 L CA -0.636 54.171 54.840 -0.054 0.000 0.828 65 L CB 0.679 42.681 42.059 -0.095 0.000 1.150 65 L HN 0.226 nan 8.230 nan 0.000 0.442 66 V N 0.848 120.778 119.914 0.027 0.000 3.267 66 V HA 0.554 4.674 4.120 -0.001 0.000 0.317 66 V C -0.536 175.621 176.094 0.105 0.000 1.131 66 V CA -0.816 61.533 62.300 0.081 0.000 1.031 66 V CB 1.572 33.467 31.823 0.120 0.000 1.159 66 V HN 0.823 nan 8.190 nan 0.000 0.454 67 Q N 0.080 119.954 119.800 0.122 0.000 2.418 67 Q HA -0.137 4.202 4.340 -0.001 0.000 0.290 67 Q C 0.962 176.991 176.000 0.049 0.000 1.266 67 Q CA 0.845 56.706 55.803 0.096 0.000 0.732 67 Q CB -1.722 27.091 28.738 0.125 0.000 0.850 67 Q HN 1.205 nan 8.270 nan 0.000 0.314 68 T N 1.660 116.227 114.554 0.021 0.000 2.594 68 T HA -0.293 4.056 4.350 -0.001 0.000 0.266 68 T C 1.712 176.410 174.700 -0.004 0.000 1.070 68 T CA 2.104 64.197 62.100 -0.012 0.000 1.166 68 T CB -0.028 68.820 68.868 -0.033 0.000 0.862 68 T HN 0.476 nan 8.240 nan 0.000 0.436 69 R N 0.676 121.180 120.500 0.006 0.000 2.096 69 R HA 0.055 4.394 4.340 -0.001 0.000 0.235 69 R C 2.876 179.199 176.300 0.038 0.000 1.127 69 R CA 1.147 57.254 56.100 0.012 0.000 0.968 69 R CB -0.496 29.814 30.300 0.017 0.000 0.861 69 R HN 0.429 nan 8.270 nan 0.000 0.440 70 A N 1.134 123.988 122.820 0.056 0.000 1.902 70 A HA -0.163 4.156 4.320 -0.001 0.000 0.217 70 A C 2.107 179.745 177.584 0.091 0.000 1.181 70 A CA 1.334 53.420 52.037 0.082 0.000 0.623 70 A CB -0.440 18.610 19.000 0.084 0.000 0.818 70 A HN 0.187 nan 8.150 nan 0.000 0.443 71 I N -0.508 120.096 120.570 0.057 0.000 2.252 71 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 71 I C 2.354 178.518 176.117 0.079 0.000 1.102 71 I CA 0.927 62.261 61.300 0.056 0.000 1.385 71 I CB -0.280 37.724 38.000 0.007 0.000 1.064 71 I HN 0.268 nan 8.210 nan 0.000 0.414 72 L N 0.341 121.577 121.223 0.023 0.000 2.056 72 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 72 L C 2.315 179.161 176.870 -0.039 0.000 1.078 72 L CA 1.193 56.019 54.840 -0.024 0.000 0.749 72 L CB -0.720 41.300 42.059 -0.067 0.000 0.901 72 L HN 0.290 nan 8.230 nan 0.000 0.433 73 N N -0.519 118.181 118.700 0.001 0.000 2.069 73 N HA -0.254 4.485 4.740 -0.001 0.000 0.191 73 N C 1.688 177.277 175.510 0.132 0.000 1.031 73 N CA 1.396 54.475 53.050 0.047 0.000 0.852 73 N CB -0.539 38.057 38.487 0.181 0.000 1.018 73 N HN 0.323 nan 8.380 nan 0.000 0.423 74 Y N 1.445 121.775 120.300 0.050 0.000 2.097 74 Y HA -0.111 4.439 4.550 -0.001 0.000 0.282 74 Y C 2.202 178.129 175.900 0.046 0.000 1.152 74 Y CA 1.519 59.648 58.100 0.048 0.000 1.136 74 Y CB -0.441 38.037 38.460 0.031 0.000 0.975 74 Y HN -0.023 nan 8.280 nan 0.000 0.498 75 I N 0.180 120.855 120.570 0.176 0.000 2.208 75 I HA -0.358 3.812 4.170 -0.001 0.000 0.245 75 I C 2.662 178.840 176.117 0.102 0.000 1.097 75 I CA 1.291 62.697 61.300 0.177 0.000 1.363 75 I CB -0.762 37.349 38.000 0.184 0.000 1.051 75 I HN 0.378 nan 8.210 nan 0.000 0.413 76 A N 0.018 122.840 122.820 0.003 0.000 1.902 76 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 76 A C 2.495 180.103 177.584 0.040 0.000 1.181 76 A CA 2.130 54.143 52.037 -0.041 0.000 0.623 76 A CB -0.734 18.089 19.000 -0.295 0.000 0.818 76 A HN 0.375 nan 8.150 nan 0.000 0.443 77 S N -0.431 115.313 115.700 0.072 0.000 2.348 77 S HA -0.188 4.281 4.470 -0.001 0.000 0.221 77 S C 2.030 176.539 174.600 -0.152 0.000 1.033 77 S CA 1.703 59.923 58.200 0.034 0.000 1.010 77 S CB -0.297 62.901 63.200 -0.003 0.000 0.891 77 S HN 0.678 nan 8.310 nan 0.000 0.442 78 K N 0.008 120.195 120.400 -0.354 0.000 2.063 78 K HA -0.139 4.181 4.320 -0.001 0.000 0.208 78 K C 0.775 177.042 176.600 -0.555 0.000 1.048 78 K CA 1.440 57.385 56.287 -0.570 0.000 0.928 78 K CB -0.164 31.817 32.500 -0.866 0.000 0.713 78 K HN 0.399 nan 8.250 nan 0.000 0.442 79 Y N 0.522 120.764 120.300 -0.097 0.000 2.571 79 Y HA 0.215 4.764 4.550 -0.001 0.000 0.275 79 Y C -0.358 175.513 175.900 -0.049 0.000 1.179 79 Y CA -0.339 57.725 58.100 -0.061 0.000 1.242 79 Y CB -0.127 38.302 38.460 -0.051 0.000 1.126 79 Y HN 0.173 nan 8.280 nan 0.000 0.524 80 N N 0.238 118.957 118.700 0.031 0.000 2.740 80 N HA -0.214 4.526 4.740 -0.001 0.000 0.248 80 N C -0.482 175.050 175.510 0.037 0.000 1.062 80 N CA 0.552 53.615 53.050 0.023 0.000 0.704 80 N CB -1.388 37.099 38.487 -0.001 0.000 0.968 80 N HN 0.369 nan 8.380 nan 0.000 0.547 81 L N -0.813 120.443 121.223 0.057 0.000 3.017 81 L HA 0.223 4.562 4.340 -0.001 0.000 0.255 81 L C 0.204 177.107 176.870 0.054 0.000 1.247 81 L CA -0.096 54.761 54.840 0.027 0.000 1.038 81 L CB 0.132 42.193 42.059 0.004 0.000 1.380 81 L HN 0.251 nan 8.230 nan 0.000 0.548 82 Y N 0.987 121.266 120.300 -0.035 0.000 2.713 82 Y HA 0.499 5.048 4.550 -0.001 0.000 0.269 82 Y C 0.989 176.861 175.900 -0.046 0.000 1.106 82 Y CA -0.669 57.408 58.100 -0.038 0.000 1.174 82 Y CB 0.188 38.623 38.460 -0.042 0.000 1.186 82 Y HN 0.219 nan 8.280 nan 0.000 0.555 83 G N 1.650 110.523 108.800 0.123 0.000 2.855 83 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.352 83 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.352 83 G C 0.748 175.645 174.900 -0.005 0.000 1.415 83 G CA 0.040 45.162 45.100 0.037 0.000 0.871 83 G HN 0.468 nan 8.290 nan 0.000 0.543 84 K N -0.416 119.968 120.400 -0.026 0.000 2.361 84 K HA 0.367 4.687 4.320 -0.001 0.000 0.194 84 K C 0.481 177.050 176.600 -0.052 0.000 1.032 84 K CA 1.270 57.534 56.287 -0.037 0.000 1.048 84 K CB 0.387 32.868 32.500 -0.031 0.000 0.842 84 K HN 0.866 nan 8.250 nan 0.000 0.526 85 D N -0.892 119.470 120.400 -0.063 0.000 2.838 85 D HA 0.043 4.682 4.640 -0.001 0.000 0.334 85 D C 0.586 176.827 176.300 -0.099 0.000 1.315 85 D CA -0.828 53.127 54.000 -0.075 0.000 0.917 85 D CB 0.116 40.885 40.800 -0.052 0.000 1.435 85 D HN -0.086 nan 8.370 nan 0.000 0.517 86 I N -0.057 120.459 120.570 -0.090 0.000 2.226 86 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 86 I C 1.754 177.822 176.117 -0.082 0.000 1.100 86 I CA 1.170 62.411 61.300 -0.099 0.000 1.374 86 I CB -0.012 37.944 38.000 -0.073 0.000 1.057 86 I HN 0.307 nan 8.210 nan 0.000 0.413 87 K N 0.341 120.706 120.400 -0.058 0.000 2.097 87 K HA -0.164 4.155 4.320 -0.001 0.000 0.205 87 K C 1.930 178.499 176.600 -0.052 0.000 1.050 87 K CA 1.350 57.610 56.287 -0.045 0.000 0.938 87 K CB -0.084 32.399 32.500 -0.027 0.000 0.718 87 K HN 0.452 nan 8.250 nan 0.000 0.442 88 E N 0.489 120.659 120.200 -0.050 0.000 2.106 88 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 88 E C 2.029 178.600 176.600 -0.047 0.000 0.984 88 E CA 0.749 57.122 56.400 -0.046 0.000 0.806 88 E CB 0.072 29.757 29.700 -0.026 0.000 0.750 88 E HN 0.217 nan 8.360 nan 0.000 0.458 89 R N 0.424 120.882 120.500 -0.070 0.000 2.120 89 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 89 R C 2.325 178.613 176.300 -0.020 0.000 1.123 89 R CA 0.989 57.045 56.100 -0.073 0.000 0.975 89 R CB -0.254 29.842 30.300 -0.340 0.000 0.866 89 R HN 0.090 nan 8.270 nan 0.000 0.446 90 A N 1.373 124.159 122.820 -0.057 0.000 1.898 90 A HA -0.111 4.208 4.320 -0.001 0.000 0.216 90 A C 2.194 179.723 177.584 -0.092 0.000 1.181 90 A CA 1.060 53.069 52.037 -0.047 0.000 0.620 90 A CB -0.442 18.533 19.000 -0.041 0.000 0.819 90 A HN 0.148 nan 8.150 nan 0.000 0.442 91 L N -0.617 120.499 121.223 -0.178 0.000 2.027 91 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 91 L C 2.502 178.983 176.870 -0.648 0.000 1.074 91 L CA 1.307 55.866 54.840 -0.470 0.000 0.745 91 L CB -0.618 41.154 42.059 -0.478 0.000 0.898 91 L HN 0.347 nan 8.230 nan 0.000 0.433 92 I N -0.027 120.365 120.570 -0.296 0.000 2.208 92 I HA -0.320 3.849 4.170 -0.001 0.000 0.245 92 I C 2.164 178.291 176.117 0.015 0.000 1.097 92 I CA 1.288 62.530 61.300 -0.097 0.000 1.363 92 I CB -0.442 37.604 38.000 0.076 0.000 1.051 92 I HN 0.289 nan 8.210 nan 0.000 0.413 93 D N 0.454 120.896 120.400 0.070 0.000 2.097 93 D HA -0.224 4.415 4.640 -0.001 0.000 0.195 93 D C 2.100 178.459 176.300 0.099 0.000 0.989 93 D CA 1.386 55.448 54.000 0.104 0.000 0.827 93 D CB -0.268 40.602 40.800 0.118 0.000 0.966 93 D HN 0.318 nan 8.370 nan 0.000 0.456 94 M N -0.366 119.281 119.600 0.077 0.000 2.086 94 M HA -0.242 4.237 4.480 -0.001 0.000 0.261 94 M C 1.845 178.350 176.300 0.342 0.000 1.067 94 M CA 1.419 56.815 55.300 0.160 0.000 1.116 94 M CB -0.090 32.589 32.600 0.131 0.000 1.348 94 M HN -0.042 nan 8.290 nan 0.000 0.407 95 Y N 0.858 121.270 120.300 0.186 0.000 2.114 95 Y HA -0.167 4.382 4.550 -0.001 0.000 0.284 95 Y C 3.065 179.115 175.900 0.250 0.000 1.143 95 Y CA 1.910 60.202 58.100 0.321 0.000 1.135 95 Y CB -1.969 36.673 38.460 0.304 0.000 0.980 95 Y HN 0.485 nan 8.280 nan 0.000 0.499 96 T N -2.038 112.680 114.554 0.273 0.000 2.915 96 T HA -0.110 4.239 4.350 -0.001 0.000 0.269 96 T C 1.555 176.318 174.700 0.105 0.000 1.071 96 T CA 1.244 63.412 62.100 0.115 0.000 1.132 96 T CB -0.113 68.770 68.868 0.025 0.000 0.878 96 T HN 0.166 nan 8.240 nan 0.000 0.479 97 E N 1.425 121.708 120.200 0.138 0.000 2.106 97 E HA 0.020 4.369 4.350 -0.001 0.000 0.192 97 E C 2.541 179.227 176.600 0.142 0.000 0.984 97 E CA 1.191 57.658 56.400 0.112 0.000 0.806 97 E CB -0.914 28.850 29.700 0.105 0.000 0.750 97 E HN 0.686 nan 8.360 nan 0.000 0.458 98 G N 1.070 110.013 108.800 0.238 0.000 2.421 98 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.216 98 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.216 98 G C 1.690 176.722 174.900 0.219 0.000 1.171 98 G CA 0.954 46.251 45.100 0.328 0.000 0.775 98 G HN 0.171 nan 8.290 nan 0.000 0.543 99 M N 0.861 120.592 119.600 0.218 0.000 2.213 99 M HA 0.046 4.525 4.480 -0.001 0.000 0.263 99 M C 2.974 179.222 176.300 -0.087 0.000 1.062 99 M CA 1.267 56.567 55.300 0.000 0.000 1.105 99 M CB -0.169 32.372 32.600 -0.100 0.000 1.385 99 M HN 0.296 nan 8.290 nan 0.000 0.417 100 A N 0.315 123.115 122.820 -0.033 0.000 1.969 100 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 100 A C 1.673 179.219 177.584 -0.062 0.000 1.169 100 A CA 1.795 53.806 52.037 -0.042 0.000 0.635 100 A CB -0.545 18.448 19.000 -0.012 0.000 0.810 100 A HN 0.356 nan 8.150 nan 0.000 0.445 101 D N -0.428 119.932 120.400 -0.066 0.000 2.097 101 D HA -0.108 4.531 4.640 -0.001 0.000 0.197 101 D C 1.840 178.022 176.300 -0.196 0.000 0.984 101 D CA 1.109 55.066 54.000 -0.071 0.000 0.826 101 D CB -0.420 40.410 40.800 0.050 0.000 0.973 101 D HN 0.326 nan 8.370 nan 0.000 0.460 102 L N 1.179 122.119 121.223 -0.471 0.000 2.046 102 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 102 L C 1.787 178.533 176.870 -0.205 0.000 1.077 102 L CA 1.605 56.154 54.840 -0.486 0.000 0.747 102 L CB -0.819 40.776 42.059 -0.773 0.000 0.896 102 L HN -0.063 nan 8.230 nan 0.000 0.432 103 N N -0.515 118.099 118.700 -0.143 0.000 2.094 103 N HA -0.289 4.450 4.740 -0.001 0.000 0.191 103 N C 1.877 177.358 175.510 -0.047 0.000 1.023 103 N CA 1.553 54.576 53.050 -0.045 0.000 0.857 103 N CB -0.118 38.356 38.487 -0.021 0.000 1.013 103 N HN 0.448 nan 8.380 nan 0.000 0.426 104 E N -0.098 120.066 120.200 -0.061 0.000 2.077 104 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 104 E C 1.936 178.507 176.600 -0.049 0.000 0.989 104 E CA 1.373 57.743 56.400 -0.050 0.000 0.800 104 E CB -0.153 29.521 29.700 -0.042 0.000 0.746 104 E HN 0.473 nan 8.360 nan 0.000 0.452 105 M N -0.437 119.132 119.600 -0.052 0.000 2.067 105 M HA -0.130 4.349 4.480 -0.001 0.000 0.260 105 M C 2.233 178.510 176.300 -0.039 0.000 1.069 105 M CA 1.510 56.786 55.300 -0.040 0.000 1.117 105 M CB -0.353 32.225 32.600 -0.037 0.000 1.334 105 M HN 0.147 nan 8.290 nan 0.000 0.407 106 I N -0.017 120.526 120.570 -0.045 0.000 2.163 106 I HA -0.297 3.873 4.170 -0.001 0.000 0.243 106 I C 2.415 178.496 176.117 -0.060 0.000 1.085 106 I CA 0.967 62.241 61.300 -0.043 0.000 1.347 106 I CB -0.490 37.493 38.000 -0.029 0.000 1.044 106 I HN 0.258 nan 8.210 nan 0.000 0.408 107 L N 0.646 121.830 121.223 -0.064 0.000 2.046 107 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 107 L C 2.029 178.863 176.870 -0.060 0.000 1.077 107 L CA 1.926 56.725 54.840 -0.069 0.000 0.747 107 L CB -0.337 41.687 42.059 -0.058 0.000 0.896 107 L HN 0.167 nan 8.230 nan 0.000 0.432 108 L N -1.346 119.842 121.223 -0.058 0.000 2.592 108 L HA 0.000 4.339 4.340 -0.001 0.000 0.227 108 L C 2.013 178.860 176.870 -0.039 0.000 1.127 108 L CA -0.397 54.406 54.840 -0.062 0.000 0.884 108 L CB -0.271 41.749 42.059 -0.064 0.000 1.065 108 L HN 0.252 nan 8.230 nan 0.000 0.457 109 L N 1.865 123.070 121.223 -0.030 0.000 2.043 109 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 109 L C -0.221 176.646 176.870 -0.004 0.000 1.075 109 L CA 2.283 57.114 54.840 -0.016 0.000 0.752 109 L CB -1.345 40.705 42.059 -0.016 0.000 0.891 109 L HN 0.161 nan 8.230 nan 0.000 0.432 110 P HA -0.171 nan 4.420 nan 0.000 0.225 110 P C 1.889 179.209 177.300 0.034 0.000 1.148 110 P CA 1.329 64.441 63.100 0.020 0.000 0.779 110 P CB -0.062 31.656 31.700 0.029 0.000 0.780 111 L N -1.322 119.913 121.223 0.020 0.000 2.395 111 L HA 0.023 4.362 4.340 -0.001 0.000 0.218 111 L C 1.290 178.178 176.870 0.031 0.000 1.130 111 L CA 0.037 54.899 54.840 0.038 0.000 0.826 111 L CB -0.696 41.363 42.059 0.000 0.000 0.941 111 L HN -0.076 nan 8.230 nan 0.000 0.451 112 C N 1.466 120.776 119.300 0.017 0.000 2.634 112 C HA 0.077 4.536 4.460 -0.001 0.000 0.418 112 C C 1.270 176.272 174.990 0.019 0.000 1.373 112 C CA -0.673 58.353 59.018 0.014 0.000 1.756 112 C CB -0.522 27.222 27.740 0.008 0.000 2.589 112 C HN 0.340 nan 8.230 nan 0.000 0.602 113 R N 4.200 124.711 120.500 0.018 0.000 2.570 113 R HA 0.057 4.396 4.340 -0.001 0.000 0.277 113 R C -1.502 174.806 176.300 0.013 0.000 1.039 113 R CA -0.595 55.516 56.100 0.017 0.000 1.065 113 R CB 0.061 30.370 30.300 0.015 0.000 0.964 113 R HN 0.526 nan 8.270 nan 0.000 0.428 114 P HA -0.213 nan 4.420 nan 0.000 0.218 114 P C 0.120 177.426 177.300 0.009 0.000 1.146 114 P CA 1.394 64.500 63.100 0.011 0.000 0.820 114 P CB 0.270 31.976 31.700 0.010 0.000 0.778 115 E N -0.582 119.623 120.200 0.008 0.000 2.358 115 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 115 E C 1.579 178.183 176.600 0.007 0.000 1.010 115 E CA 0.895 57.299 56.400 0.007 0.000 0.856 115 E CB -0.565 29.140 29.700 0.007 0.000 0.795 115 E HN 0.584 nan 8.360 nan 0.000 0.504 116 E N 0.096 120.300 120.200 0.007 0.000 2.511 116 E HA 0.133 4.483 4.350 -0.001 0.000 0.209 116 E C 1.632 178.236 176.600 0.006 0.000 0.986 116 E CA -0.157 56.247 56.400 0.007 0.000 0.974 116 E CB 0.122 29.827 29.700 0.007 0.000 1.030 116 E HN -0.005 nan 8.360 nan 0.000 0.490 117 K N 1.108 121.512 120.400 0.007 0.000 2.057 117 K HA -0.129 4.190 4.320 -0.001 0.000 0.206 117 K C 1.115 177.719 176.600 0.006 0.000 1.050 117 K CA 1.799 58.090 56.287 0.007 0.000 0.935 117 K CB 0.116 32.621 32.500 0.009 0.000 0.715 117 K HN -0.011 nan 8.250 nan 0.000 0.439 118 D N 0.156 120.560 120.400 0.006 0.000 2.144 118 D HA -0.107 4.533 4.640 -0.001 0.000 0.199 118 D C 1.659 177.962 176.300 0.005 0.000 0.984 118 D CA 1.264 55.267 54.000 0.006 0.000 0.834 118 D CB -0.123 40.681 40.800 0.006 0.000 0.955 118 D HN 0.326 nan 8.370 nan 0.000 0.465 119 A N 0.283 123.106 122.820 0.005 0.000 1.933 119 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 119 A C 2.077 179.664 177.584 0.004 0.000 1.175 119 A CA 1.608 53.648 52.037 0.005 0.000 0.628 119 A CB -0.322 18.680 19.000 0.004 0.000 0.814 119 A HN 0.040 nan 8.150 nan 0.000 0.444 120 K N 0.073 120.476 120.400 0.004 0.000 2.103 120 K HA 0.068 4.387 4.320 -0.001 0.000 0.204 120 K C 1.578 178.179 176.600 0.002 0.000 1.052 120 K CA 1.197 57.486 56.287 0.003 0.000 0.945 120 K CB -0.490 32.011 32.500 0.001 0.000 0.722 120 K HN 0.514 nan 8.250 nan 0.000 0.443 121 I N 0.259 120.831 120.570 0.002 0.000 2.142 121 I HA -0.287 3.883 4.170 -0.001 0.000 0.240 121 I C 2.194 178.311 176.117 0.001 0.000 1.078 121 I CA 1.423 62.724 61.300 0.001 0.000 1.343 121 I CB -0.399 37.604 38.000 0.004 0.000 1.046 121 I HN 0.179 nan 8.210 nan 0.000 0.405 122 A N 0.382 123.204 122.820 0.003 0.000 1.978 122 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 122 A C 2.247 179.833 177.584 0.002 0.000 1.170 122 A CA 1.583 53.622 52.037 0.003 0.000 0.636 122 A CB -0.755 18.247 19.000 0.004 0.000 0.810 122 A HN 0.411 nan 8.150 nan 0.000 0.448 123 L N -0.013 121.212 121.223 0.004 0.000 2.027 123 L HA -0.081 4.258 4.340 -0.001 0.000 0.206 123 L C 2.253 179.129 176.870 0.011 0.000 1.074 123 L CA 1.712 56.557 54.840 0.008 0.000 0.745 123 L CB -0.382 41.683 42.059 0.011 0.000 0.898 123 L HN 0.434 nan 8.230 nan 0.000 0.433 124 I N -0.434 120.139 120.570 0.004 0.000 2.163 124 I HA -0.357 3.812 4.170 -0.001 0.000 0.243 124 I C 2.447 178.548 176.117 -0.026 0.000 1.085 124 I CA 1.603 62.899 61.300 -0.006 0.000 1.347 124 I CB -0.522 37.466 38.000 -0.019 0.000 1.044 124 I HN 0.293 nan 8.210 nan 0.000 0.408 125 K N 0.245 120.630 120.400 -0.025 0.000 2.026 125 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 125 K C 2.157 178.738 176.600 -0.031 0.000 1.048 125 K CA 1.247 57.512 56.287 -0.036 0.000 0.929 125 K CB -0.256 32.236 32.500 -0.013 0.000 0.713 125 K HN 0.297 nan 8.250 nan 0.000 0.439 126 E N 1.542 121.736 120.200 -0.011 0.000 2.051 126 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 126 E C 1.796 178.390 176.600 -0.010 0.000 0.991 126 E CA 1.307 57.704 56.400 -0.004 0.000 0.799 126 E CB 0.221 29.920 29.700 -0.001 0.000 0.748 126 E HN 0.060 nan 8.360 nan 0.000 0.449 127 K N 0.125 120.526 120.400 0.002 0.000 2.057 127 K HA -0.066 4.253 4.320 -0.001 0.000 0.207 127 K C 2.277 178.900 176.600 0.038 0.000 1.049 127 K CA 1.427 57.726 56.287 0.021 0.000 0.931 127 K CB -0.951 31.629 32.500 0.134 0.000 0.714 127 K HN 0.173 nan 8.250 nan 0.000 0.440 128 T N 1.671 116.214 114.554 -0.019 0.000 2.665 128 T HA -0.169 4.180 4.350 -0.001 0.000 0.268 128 T C 1.898 176.417 174.700 -0.301 0.000 1.035 128 T CA 1.766 63.700 62.100 -0.277 0.000 1.151 128 T CB -0.063 68.492 68.868 -0.522 0.000 0.862 128 T HN 0.280 nan 8.240 nan 0.000 0.438 129 K N 0.716 121.058 120.400 -0.098 0.000 2.243 129 K HA 0.065 4.384 4.320 -0.001 0.000 0.201 129 K C 2.516 179.222 176.600 0.176 0.000 1.051 129 K CA 1.135 57.500 56.287 0.129 0.000 0.970 129 K CB 0.170 32.762 32.500 0.154 0.000 0.755 129 K HN 0.395 nan 8.250 nan 0.000 0.465 130 S N -0.665 115.059 115.700 0.040 0.000 2.520 130 S HA 0.158 4.627 4.470 -0.001 0.000 0.219 130 S C 1.734 176.283 174.600 -0.084 0.000 1.028 130 S CA -0.343 57.864 58.200 0.012 0.000 0.921 130 S CB 0.448 63.643 63.200 -0.008 0.000 0.844 130 S HN 0.074 nan 8.310 nan 0.000 0.495 131 R N -0.464 119.926 120.500 -0.183 0.000 2.125 131 R HA 0.421 4.760 4.340 -0.001 0.000 0.195 131 R C 1.362 177.359 176.300 -0.505 0.000 1.138 131 R CA 0.602 56.447 56.100 -0.426 0.000 1.123 131 R CB -0.370 29.519 30.300 -0.685 0.000 1.049 131 R HN 0.352 nan 8.270 nan 0.000 0.503 132 Y N -0.985 119.249 120.300 -0.111 0.000 2.266 132 Y HA 0.144 4.693 4.550 -0.001 0.000 0.294 132 Y C 1.812 177.731 175.900 0.032 0.000 1.127 132 Y CA 0.602 58.660 58.100 -0.071 0.000 1.140 132 Y CB -0.333 38.162 38.460 0.058 0.000 1.071 132 Y HN -0.046 nan 8.280 nan 0.000 0.525 133 F N 0.455 120.311 119.950 -0.155 0.000 2.134 133 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 133 F C -0.567 174.884 175.800 -0.583 0.000 1.097 133 F CA 0.518 58.170 58.000 -0.580 0.000 1.264 133 F CB -2.329 35.845 39.000 -1.376 0.000 1.001 133 F HN 0.061 nan 8.300 nan 0.000 0.479 134 P HA -0.117 nan 4.420 nan 0.000 0.217 134 P C 1.615 178.877 177.300 -0.063 0.000 1.150 134 P CA 2.110 65.284 63.100 0.123 0.000 0.832 134 P CB -0.201 31.589 31.700 0.151 0.000 0.787 135 A N -0.876 121.798 122.820 -0.243 0.000 1.865 135 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 135 A C 1.896 179.200 177.584 -0.467 0.000 1.191 135 A CA 1.733 53.506 52.037 -0.440 0.000 0.623 135 A CB -1.803 16.767 19.000 -0.717 0.000 0.826 135 A HN 0.094 nan 8.150 nan 0.000 0.444 136 F N -0.468 119.392 119.950 -0.149 0.000 2.293 136 F HA 0.045 4.572 4.527 -0.001 0.000 0.297 136 F C 2.229 177.926 175.800 -0.171 0.000 1.089 136 F CA 1.165 59.038 58.000 -0.212 0.000 1.377 136 F CB -0.668 38.210 39.000 -0.203 0.000 1.051 136 F HN 0.276 nan 8.300 nan 0.000 0.511 137 E N 1.082 121.301 120.200 0.032 0.000 2.118 137 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 137 E C 2.170 178.779 176.600 0.014 0.000 0.992 137 E CA 1.496 57.937 56.400 0.068 0.000 0.804 137 E CB -0.181 29.679 29.700 0.267 0.000 0.741 137 E HN 0.290 nan 8.360 nan 0.000 0.458 138 K N -0.523 119.860 120.400 -0.028 0.000 2.057 138 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 138 K C 1.977 178.505 176.600 -0.121 0.000 1.050 138 K CA 1.286 57.533 56.287 -0.066 0.000 0.935 138 K CB -0.035 32.417 32.500 -0.081 0.000 0.715 138 K HN 0.053 nan 8.250 nan 0.000 0.439 139 V N 1.907 121.728 119.914 -0.155 0.000 2.255 139 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 139 V C 2.307 178.175 176.094 -0.376 0.000 1.051 139 V CA 1.716 63.892 62.300 -0.207 0.000 1.018 139 V CB -0.391 31.311 31.823 -0.201 0.000 0.641 139 V HN 0.337 nan 8.190 nan 0.000 0.445 140 L N -0.658 120.450 121.223 -0.192 0.000 2.079 140 L HA -0.275 4.065 4.340 -0.001 0.000 0.210 140 L C 2.648 179.427 176.870 -0.152 0.000 1.081 140 L CA 1.672 56.440 54.840 -0.120 0.000 0.752 140 L CB -0.652 41.416 42.059 0.016 0.000 0.896 140 L HN 0.397 nan 8.230 nan 0.000 0.433 141 Q N -0.345 119.383 119.800 -0.121 0.000 2.124 141 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 141 Q C 2.477 178.415 176.000 -0.104 0.000 0.977 141 Q CA 1.846 57.604 55.803 -0.075 0.000 0.850 141 Q CB -0.082 28.630 28.738 -0.045 0.000 0.901 141 Q HN 0.633 nan 8.270 nan 0.000 0.429 142 S N 0.466 116.043 115.700 -0.204 0.000 2.399 142 S HA -0.182 4.288 4.470 -0.001 0.000 0.231 142 S C 1.413 175.973 174.600 -0.067 0.000 1.022 142 S CA 1.550 59.663 58.200 -0.146 0.000 0.983 142 S CB -0.258 62.853 63.200 -0.148 0.000 0.803 142 S HN 0.657 nan 8.310 nan 0.000 0.480 143 H N -2.099 117.000 119.070 0.048 0.000 3.440 143 H HA 0.521 5.077 4.556 -0.001 0.000 0.259 143 H C 1.413 176.765 175.328 0.040 0.000 1.120 143 H CA -0.447 55.630 56.048 0.049 0.000 1.191 143 H CB -0.573 29.229 29.762 0.067 0.000 1.537 143 H HN 0.416 nan 8.280 nan 0.000 0.547 144 G N 0.743 109.737 108.800 0.323 0.000 2.187 144 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.261 144 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.261 144 G C -0.037 174.982 174.900 0.198 0.000 1.000 144 G CA 0.690 45.913 45.100 0.205 0.000 0.718 144 G HN 0.619 nan 8.290 nan 0.000 0.519 145 Q N -0.987 118.990 119.800 0.295 0.000 2.180 145 Q HA 0.497 4.836 4.340 -0.001 0.000 0.241 145 Q C 0.380 176.380 176.000 0.001 0.000 0.970 145 Q CA -0.754 55.055 55.803 0.010 0.000 0.919 145 Q CB 0.781 29.378 28.738 -0.235 0.000 1.222 145 Q HN 0.072 nan 8.270 nan 0.000 0.482 146 D N -0.626 119.712 120.400 -0.104 0.000 2.349 146 D HA 0.044 4.683 4.640 -0.001 0.000 0.215 146 D C -0.698 175.286 176.300 -0.526 0.000 1.016 146 D CA 0.867 54.684 54.000 -0.305 0.000 0.870 146 D CB 0.303 40.850 40.800 -0.420 0.000 0.917 146 D HN 0.279 nan 8.370 nan 0.000 0.524 147 Y N -0.704 119.592 120.300 -0.006 0.000 2.499 147 Y HA 0.301 4.850 4.550 -0.001 0.000 0.347 147 Y C 1.259 177.202 175.900 0.073 0.000 0.987 147 Y CA -0.880 57.230 58.100 0.017 0.000 1.044 147 Y CB 1.467 39.922 38.460 -0.008 0.000 1.245 147 Y HN -0.361 nan 8.280 nan 0.000 0.461 148 L N 0.830 122.238 121.223 0.309 0.000 2.042 148 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 148 L C -0.116 177.043 176.870 0.481 0.000 1.076 148 L CA 1.098 56.181 54.840 0.405 0.000 0.749 148 L CB -0.237 42.033 42.059 0.353 0.000 0.893 148 L HN 0.313 nan 8.230 nan 0.000 0.432 149 V N -0.972 119.116 119.914 0.290 0.000 2.638 149 V HA 0.538 4.657 4.120 -0.001 0.000 0.306 149 V C 0.691 176.826 176.094 0.068 0.000 1.052 149 V CA -0.209 62.199 62.300 0.180 0.000 0.885 149 V CB 1.298 33.183 31.823 0.102 0.000 0.999 149 V HN 0.403 nan 8.190 nan 0.000 0.424 150 G N 4.300 113.119 108.800 0.032 0.000 2.168 150 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.257 150 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.257 150 G C 0.593 175.473 174.900 -0.033 0.000 0.997 150 G CA 0.752 45.848 45.100 -0.006 0.000 0.708 150 G HN 1.363 nan 8.290 nan 0.000 0.520 151 N N -1.295 117.384 118.700 -0.036 0.000 2.721 151 N HA -0.191 4.548 4.740 -0.001 0.000 0.249 151 N C -0.005 175.482 175.510 -0.040 0.000 1.072 151 N CA 2.285 55.343 53.050 0.015 0.000 0.710 151 N CB -0.796 37.686 38.487 -0.008 0.000 0.993 151 N HN 1.160 nan 8.380 nan 0.000 0.547 152 K N -0.210 120.051 120.400 -0.231 0.000 2.542 152 K HA 0.386 4.705 4.320 -0.001 0.000 0.259 152 K C -0.914 175.229 176.600 -0.761 0.000 0.932 152 K CA -0.881 55.084 56.287 -0.536 0.000 0.820 152 K CB 0.875 33.230 32.500 -0.241 0.000 1.345 152 K HN 0.031 nan 8.250 nan 0.000 0.432 153 L N 3.187 123.765 121.223 -1.075 0.000 2.615 153 L HA 0.087 4.426 4.340 -0.001 0.000 0.284 153 L C -0.483 176.277 176.870 -0.182 0.000 1.237 153 L CA 1.371 55.907 54.840 -0.506 0.000 0.905 153 L CB 0.189 42.093 42.059 -0.259 0.000 1.149 153 L HN 0.761 nan 8.230 nan 0.000 0.499 154 S N 3.936 119.612 115.700 -0.041 0.000 2.732 154 S HA 0.575 5.044 4.470 -0.001 0.000 0.293 154 S C 0.730 175.328 174.600 -0.003 0.000 1.159 154 S CA -0.364 57.828 58.200 -0.012 0.000 0.847 154 S CB 1.189 64.399 63.200 0.017 0.000 1.169 154 S HN 0.726 nan 8.310 nan 0.000 0.501 155 R N 0.004 120.480 120.500 -0.041 0.000 2.189 155 R HA 0.136 4.475 4.340 -0.001 0.000 0.223 155 R C 1.915 178.181 176.300 -0.056 0.000 1.092 155 R CA 1.220 57.275 56.100 -0.075 0.000 0.989 155 R CB -0.974 29.224 30.300 -0.169 0.000 0.876 155 R HN 0.606 nan 8.270 nan 0.000 0.457 156 A N 2.140 124.954 122.820 -0.010 0.000 1.902 156 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 156 A C 1.593 179.167 177.584 -0.015 0.000 1.181 156 A CA 1.671 53.723 52.037 0.024 0.000 0.623 156 A CB -0.408 18.686 19.000 0.157 0.000 0.818 156 A HN 0.360 nan 8.150 nan 0.000 0.443 157 D N 0.179 120.602 120.400 0.038 0.000 2.117 157 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 157 D C 1.892 178.182 176.300 -0.015 0.000 0.987 157 D CA 1.201 55.223 54.000 0.037 0.000 0.829 157 D CB -0.254 40.643 40.800 0.161 0.000 0.961 157 D HN 0.356 nan 8.370 nan 0.000 0.460 158 I N 0.726 121.294 120.570 -0.002 0.000 2.286 158 I HA -0.155 4.014 4.170 -0.001 0.000 0.245 158 I C 2.583 178.605 176.117 -0.158 0.000 1.104 158 I CA 0.709 62.011 61.300 0.004 0.000 1.397 158 I CB -1.186 36.846 38.000 0.053 0.000 1.072 158 I HN -0.078 nan 8.210 nan 0.000 0.417 159 S N 1.036 116.628 115.700 -0.179 0.000 2.368 159 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 159 S C 2.008 176.397 174.600 -0.351 0.000 1.029 159 S CA 1.071 59.111 58.200 -0.267 0.000 0.988 159 S CB -0.288 62.799 63.200 -0.188 0.000 0.838 159 S HN 0.316 nan 8.310 nan 0.000 0.462 160 L N 1.623 122.650 121.223 -0.327 0.000 2.056 160 L HA 0.071 4.410 4.340 -0.001 0.000 0.207 160 L C 2.268 178.923 176.870 -0.359 0.000 1.078 160 L CA 1.609 56.206 54.840 -0.405 0.000 0.749 160 L CB -0.852 40.920 42.059 -0.477 0.000 0.901 160 L HN 0.221 nan 8.230 nan 0.000 0.433 161 V N -0.238 119.501 119.914 -0.292 0.000 2.358 161 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 161 V C 2.568 178.463 176.094 -0.333 0.000 1.047 161 V CA 1.756 63.929 62.300 -0.212 0.000 1.035 161 V CB -0.585 31.238 31.823 -0.000 0.000 0.658 161 V HN 0.590 nan 8.190 nan 0.000 0.452 162 E N 0.045 119.743 120.200 -0.836 0.000 2.097 162 E HA -0.295 4.054 4.350 -0.001 0.000 0.196 162 E C 2.196 178.186 176.600 -1.016 0.000 1.000 162 E CA 1.807 57.369 56.400 -1.396 0.000 0.804 162 E CB -0.135 28.425 29.700 -1.900 0.000 0.740 162 E HN 0.460 nan 8.360 nan 0.000 0.454 163 L N 0.876 121.706 121.223 -0.656 0.000 2.056 163 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 163 L C 2.228 178.978 176.870 -0.199 0.000 1.078 163 L CA 1.415 56.018 54.840 -0.395 0.000 0.749 163 L CB -0.333 41.585 42.059 -0.236 0.000 0.901 163 L HN 0.204 nan 8.230 nan 0.000 0.433 164 L N -1.932 119.171 121.223 -0.200 0.000 2.127 164 L HA -0.252 4.087 4.340 -0.001 0.000 0.211 164 L C 2.374 179.174 176.870 -0.116 0.000 1.089 164 L CA 1.239 56.005 54.840 -0.124 0.000 0.757 164 L CB -0.858 41.029 42.059 -0.287 0.000 0.899 164 L HN 0.249 nan 8.230 nan 0.000 0.434 165 Y N -1.301 118.909 120.300 -0.150 0.000 2.242 165 Y HA -0.230 4.320 4.550 -0.001 0.000 0.291 165 Y C 2.437 178.406 175.900 0.116 0.000 1.137 165 Y CA 1.315 59.395 58.100 -0.033 0.000 1.181 165 Y CB -0.329 38.113 38.460 -0.030 0.000 0.989 165 Y HN 0.065 nan 8.280 nan 0.000 0.527 166 Y N -1.672 118.724 120.300 0.159 0.000 2.243 166 Y HA -0.138 4.411 4.550 -0.001 0.000 0.293 166 Y C 2.540 178.482 175.900 0.070 0.000 1.124 166 Y CA 0.251 58.408 58.100 0.095 0.000 1.159 166 Y CB -1.317 37.164 38.460 0.035 0.000 1.008 166 Y HN -0.146 nan 8.280 nan 0.000 0.527 167 V N 0.465 120.514 119.914 0.226 0.000 2.332 167 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 167 V C 2.397 178.575 176.094 0.141 0.000 1.055 167 V CA 2.250 64.636 62.300 0.144 0.000 1.038 167 V CB -0.545 31.383 31.823 0.175 0.000 0.651 167 V HN 0.404 nan 8.190 nan 0.000 0.450 168 E N 0.049 120.339 120.200 0.150 0.000 2.110 168 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 168 E C 2.170 178.850 176.600 0.134 0.000 0.988 168 E CA 1.554 58.028 56.400 0.124 0.000 0.804 168 E CB -0.056 29.696 29.700 0.087 0.000 0.745 168 E HN 0.719 nan 8.360 nan 0.000 0.458 169 E N 0.084 120.389 120.200 0.174 0.000 2.204 169 E HA -0.182 4.168 4.350 -0.001 0.000 0.194 169 E C 1.983 178.644 176.600 0.101 0.000 0.989 169 E CA 0.584 57.073 56.400 0.149 0.000 0.824 169 E CB 0.056 29.864 29.700 0.179 0.000 0.756 169 E HN 0.187 nan 8.360 nan 0.000 0.477 170 L N 0.478 121.757 121.223 0.094 0.000 2.071 170 L HA 0.065 4.404 4.340 -0.001 0.000 0.201 170 L C 0.115 177.017 176.870 0.054 0.000 1.076 170 L CA 1.338 56.214 54.840 0.060 0.000 0.755 170 L CB 0.693 42.780 42.059 0.046 0.000 0.915 170 L HN -0.134 nan 8.230 nan 0.000 0.445 171 D N -1.873 118.564 120.400 0.062 0.000 2.591 171 D HA 0.152 4.792 4.640 -0.001 0.000 0.222 171 D C 0.399 176.746 176.300 0.077 0.000 1.360 171 D CA 0.546 54.581 54.000 0.058 0.000 0.967 171 D CB 1.484 42.310 40.800 0.042 0.000 1.456 171 D HN 0.210 nan 8.370 nan 0.000 0.588 172 S N 1.195 116.939 115.700 0.075 0.000 2.522 172 S HA -0.103 4.366 4.470 -0.001 0.000 0.227 172 S C 1.613 176.267 174.600 0.089 0.000 0.986 172 S CA 0.891 59.140 58.200 0.081 0.000 0.929 172 S CB -0.151 63.088 63.200 0.066 0.000 0.769 172 S HN 0.371 nan 8.310 nan 0.000 0.529 173 S N 1.485 117.236 115.700 0.085 0.000 2.528 173 S HA 0.240 4.709 4.470 -0.001 0.000 0.219 173 S C 1.620 176.303 174.600 0.139 0.000 0.985 173 S CA -0.131 58.123 58.200 0.091 0.000 0.914 173 S CB -0.732 62.507 63.200 0.064 0.000 0.776 173 S HN 0.499 nan 8.310 nan 0.000 0.526 174 L N 0.645 121.965 121.223 0.162 0.000 2.131 174 L HA 0.120 4.459 4.340 -0.001 0.000 0.210 174 L C 2.414 179.569 176.870 0.475 0.000 1.092 174 L CA 1.265 56.233 54.840 0.214 0.000 0.759 174 L CB -0.424 41.679 42.059 0.074 0.000 0.903 174 L HN 0.373 nan 8.230 nan 0.000 0.435 175 I N -0.497 120.368 120.570 0.492 0.000 3.684 175 I HA -0.155 4.015 4.170 -0.001 0.000 0.304 175 I C 2.481 178.821 176.117 0.372 0.000 1.278 175 I CA 0.412 62.032 61.300 0.533 0.000 1.272 175 I CB 0.166 38.295 38.000 0.214 0.000 1.029 175 I HN 0.261 nan 8.210 nan 0.000 0.458 176 S N 0.974 116.815 115.700 0.235 0.000 2.399 176 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 176 S C 1.471 176.073 174.600 0.003 0.000 1.022 176 S CA 1.292 59.549 58.200 0.094 0.000 0.983 176 S CB -0.356 62.880 63.200 0.060 0.000 0.803 176 S HN 0.496 nan 8.310 nan 0.000 0.480 177 N N 0.725 119.366 118.700 -0.098 0.000 2.313 177 N HA 0.239 4.979 4.740 -0.001 0.000 0.207 177 N C -1.262 173.825 175.510 -0.705 0.000 1.141 177 N CA 0.146 52.945 53.050 -0.417 0.000 0.830 177 N CB -0.056 38.094 38.487 -0.562 0.000 1.008 177 N HN 0.467 nan 8.380 nan 0.000 0.481 178 F N -0.137 119.821 119.950 0.013 0.000 2.564 178 F HA 0.379 4.905 4.527 -0.002 0.000 0.361 178 F C -1.569 174.191 175.800 -0.067 0.000 1.161 178 F CA -2.083 55.897 58.000 -0.032 0.000 1.198 178 F CB 1.794 40.753 39.000 -0.069 0.000 1.424 178 F HN -0.155 nan 8.300 nan 0.000 0.517 179 P HA -0.218 nan 4.420 nan 0.000 0.215 179 P C 1.844 179.147 177.300 0.005 0.000 1.163 179 P CA 1.714 64.819 63.100 0.008 0.000 0.894 179 P CB 0.307 32.002 31.700 -0.009 0.000 0.791 180 L N -1.989 119.244 121.223 0.016 0.000 2.141 180 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 180 L C 2.524 179.368 176.870 -0.043 0.000 1.094 180 L CA 1.041 55.877 54.840 -0.007 0.000 0.763 180 L CB -0.880 41.184 42.059 0.008 0.000 0.908 180 L HN -0.045 nan 8.230 nan 0.000 0.437 181 L N -0.468 120.718 121.223 -0.062 0.000 2.072 181 L HA -0.158 4.181 4.340 -0.001 0.000 0.205 181 L C 2.658 179.430 176.870 -0.165 0.000 1.079 181 L CA 1.139 55.876 54.840 -0.172 0.000 0.752 181 L CB -0.488 41.362 42.059 -0.349 0.000 0.906 181 L HN 0.201 nan 8.230 nan 0.000 0.436 182 K N 0.373 120.711 120.400 -0.104 0.000 2.063 182 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 182 K C 2.217 178.768 176.600 -0.082 0.000 1.048 182 K CA 1.585 57.818 56.287 -0.089 0.000 0.928 182 K CB -0.284 32.191 32.500 -0.043 0.000 0.713 182 K HN 0.295 nan 8.250 nan 0.000 0.442 183 A N 1.420 124.201 122.820 -0.065 0.000 1.930 183 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 183 A C 2.118 179.657 177.584 -0.075 0.000 1.175 183 A CA 0.969 52.971 52.037 -0.058 0.000 0.627 183 A CB -0.438 18.535 19.000 -0.046 0.000 0.815 183 A HN 0.240 nan 8.150 nan 0.000 0.443 184 L N 0.000 121.168 121.223 -0.092 0.000 2.046 184 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 184 L C 2.253 179.070 176.870 -0.089 0.000 1.077 184 L CA 2.573 57.350 54.840 -0.104 0.000 0.747 184 L CB -0.491 41.501 42.059 -0.111 0.000 0.896 184 L HN 0.427 nan 8.230 nan 0.000 0.432 185 K N -1.326 119.005 120.400 -0.115 0.000 2.063 185 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 185 K C 1.814 178.391 176.600 -0.038 0.000 1.048 185 K CA 2.045 58.262 56.287 -0.116 0.000 0.928 185 K CB -0.180 32.184 32.500 -0.228 0.000 0.713 185 K HN 0.455 nan 8.250 nan 0.000 0.442 186 T N 0.294 114.824 114.554 -0.040 0.000 2.737 186 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 186 T C 1.847 176.555 174.700 0.014 0.000 1.038 186 T CA 1.080 63.178 62.100 -0.002 0.000 1.144 186 T CB -0.189 68.671 68.868 -0.014 0.000 0.866 186 T HN 0.283 nan 8.240 nan 0.000 0.434 187 R N 0.409 120.899 120.500 -0.016 0.000 2.082 187 R HA -0.083 4.256 4.340 -0.001 0.000 0.234 187 R C 2.413 178.722 176.300 0.016 0.000 1.136 187 R CA 1.474 57.559 56.100 -0.024 0.000 0.935 187 R CB -0.416 29.830 30.300 -0.091 0.000 0.842 187 R HN 0.259 nan 8.270 nan 0.000 0.430 188 I N 0.673 121.259 120.570 0.027 0.000 2.163 188 I HA -0.246 3.923 4.170 -0.001 0.000 0.243 188 I C 2.147 178.350 176.117 0.143 0.000 1.085 188 I CA 1.480 62.838 61.300 0.097 0.000 1.347 188 I CB -1.244 36.821 38.000 0.108 0.000 1.044 188 I HN 0.162 nan 8.210 nan 0.000 0.408 189 S N 1.085 116.883 115.700 0.164 0.000 2.440 189 S HA -0.117 4.352 4.470 -0.001 0.000 0.238 189 S C 1.538 176.209 174.600 0.118 0.000 1.010 189 S CA 0.901 59.219 58.200 0.197 0.000 0.972 189 S CB -0.274 63.081 63.200 0.257 0.000 0.774 189 S HN 0.469 nan 8.310 nan 0.000 0.501 190 N N 0.759 119.509 118.700 0.085 0.000 2.280 190 N HA 0.223 4.962 4.740 -0.001 0.000 0.192 190 N C -0.131 175.412 175.510 0.054 0.000 1.109 190 N CA 0.031 53.116 53.050 0.058 0.000 0.855 190 N CB 0.047 38.559 38.487 0.041 0.000 0.974 190 N HN 0.378 nan 8.380 nan 0.000 0.482 191 L N 1.986 123.252 121.223 0.070 0.000 2.499 191 L HA 0.050 4.389 4.340 -0.001 0.000 0.273 191 L C -1.000 175.899 176.870 0.048 0.000 1.195 191 L CA -1.063 53.817 54.840 0.068 0.000 0.882 191 L CB 0.492 42.606 42.059 0.091 0.000 1.133 191 L HN -0.144 nan 8.230 nan 0.000 0.483 192 P HA -0.203 nan 4.420 nan 0.000 0.216 192 P C 1.592 178.899 177.300 0.012 0.000 1.153 192 P CA 1.678 64.789 63.100 0.019 0.000 0.858 192 P CB 0.038 31.746 31.700 0.014 0.000 0.789 193 T N -3.535 111.025 114.554 0.009 0.000 2.777 193 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 193 T C 1.815 176.518 174.700 0.004 0.000 1.040 193 T CA 1.293 63.389 62.100 -0.006 0.000 1.141 193 T CB -1.408 67.443 68.868 -0.029 0.000 0.868 193 T HN -0.106 nan 8.240 nan 0.000 0.444 194 V N 1.566 121.495 119.914 0.026 0.000 2.488 194 V HA 0.012 4.131 4.120 -0.001 0.000 0.246 194 V C 2.791 178.904 176.094 0.032 0.000 1.046 194 V CA 1.592 63.916 62.300 0.040 0.000 1.053 194 V CB -0.639 31.251 31.823 0.112 0.000 0.679 194 V HN 0.506 nan 8.190 nan 0.000 0.458 195 K N 0.743 121.163 120.400 0.032 0.000 2.063 195 K HA -0.273 4.046 4.320 -0.001 0.000 0.208 195 K C 2.278 178.867 176.600 -0.019 0.000 1.048 195 K CA 2.004 58.299 56.287 0.013 0.000 0.928 195 K CB -0.167 32.344 32.500 0.019 0.000 0.713 195 K HN 0.389 nan 8.250 nan 0.000 0.442 196 K N -0.277 120.118 120.400 -0.010 0.000 2.057 196 K HA -0.185 4.134 4.320 -0.001 0.000 0.207 196 K C 1.997 178.573 176.600 -0.040 0.000 1.049 196 K CA 1.481 57.753 56.287 -0.025 0.000 0.931 196 K CB -0.256 32.235 32.500 -0.014 0.000 0.714 196 K HN 0.147 nan 8.250 nan 0.000 0.440 197 F N 1.369 121.199 119.950 -0.201 0.000 2.293 197 F HA -0.038 4.488 4.527 -0.001 0.000 0.300 197 F C 1.483 177.074 175.800 -0.348 0.000 1.086 197 F CA 1.033 58.855 58.000 -0.295 0.000 1.375 197 F CB 0.096 38.852 39.000 -0.407 0.000 1.045 197 F HN -0.019 nan 8.300 nan 0.000 0.516 198 L N -0.396 120.636 121.223 -0.318 0.000 2.492 198 L HA 0.010 4.350 4.340 -0.001 0.000 0.223 198 L C 0.950 177.659 176.870 -0.268 0.000 1.132 198 L CA 0.100 54.719 54.840 -0.370 0.000 0.850 198 L CB -0.488 41.438 42.059 -0.222 0.000 0.966 198 L HN 0.018 nan 8.230 nan 0.000 0.454 199 Q N 0.682 120.358 119.800 -0.207 0.000 2.395 199 Q HA 0.101 4.440 4.340 -0.001 0.000 0.271 199 Q C -2.030 173.866 176.000 -0.174 0.000 1.026 199 Q CA -1.779 53.935 55.803 -0.148 0.000 0.900 199 Q CB 0.265 28.938 28.738 -0.107 0.000 1.266 199 Q HN -0.043 nan 8.270 nan 0.000 0.430 200 P HA -0.045 nan 4.420 nan 0.000 0.268 200 P C 0.343 177.573 177.300 -0.116 0.000 1.208 200 P CA 0.779 63.811 63.100 -0.113 0.000 0.777 200 P CB 0.389 32.045 31.700 -0.073 0.000 0.875 201 G N 0.660 109.392 108.800 -0.113 0.000 2.184 201 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.264 201 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.264 201 G C 0.459 175.286 174.900 -0.122 0.000 0.975 201 G CA 0.479 45.520 45.100 -0.098 0.000 0.642 201 G HN 0.872 nan 8.290 nan 0.000 0.536 202 S N 0.019 115.607 115.700 -0.188 0.000 2.634 202 S HA 0.598 5.067 4.470 -0.001 0.000 0.261 202 S C -0.661 173.815 174.600 -0.206 0.000 1.271 202 S CA -0.323 57.739 58.200 -0.230 0.000 0.985 202 S CB 1.480 64.448 63.200 -0.386 0.000 0.968 202 S HN -0.012 nan 8.310 nan 0.000 0.568 203 P HA 0.028 nan 4.420 nan 0.000 0.228 203 P C 0.363 177.676 177.300 0.022 0.000 1.151 203 P CA 0.425 63.562 63.100 0.062 0.000 0.770 203 P CB -0.040 31.812 31.700 0.253 0.000 0.786 204 R N 0.842 121.058 120.500 -0.474 0.000 2.583 204 R HA 0.035 4.375 4.340 -0.001 0.000 0.274 204 R C 0.016 176.235 176.300 -0.135 0.000 0.998 204 R CA 0.446 56.251 56.100 -0.492 0.000 1.081 204 R CB 0.188 29.853 30.300 -1.059 0.000 0.940 204 R HN -0.163 nan 8.270 nan 0.000 0.413 205 K N 4.970 125.389 120.400 0.031 0.000 2.118 205 K HA 0.422 4.741 4.320 -0.001 0.000 0.254 205 K C -2.279 174.351 176.600 0.050 0.000 0.961 205 K CA -1.933 54.383 56.287 0.048 0.000 0.876 205 K CB 1.223 33.776 32.500 0.088 0.000 1.077 205 K HN 0.401 nan 8.250 nan 0.000 0.440 206 P HA 0.184 nan 4.420 nan 0.000 0.274 206 P C -2.572 174.754 177.300 0.043 0.000 1.237 206 P CA -1.366 61.755 63.100 0.034 0.000 0.793 206 P CB -0.168 31.544 31.700 0.020 0.000 0.977 207 P HA 0.054 nan 4.420 nan 0.000 0.268 207 P C -0.253 177.064 177.300 0.029 0.000 1.205 207 P CA 0.096 63.200 63.100 0.006 0.000 0.771 207 P CB 0.213 31.921 31.700 0.012 0.000 0.858 208 A N 3.211 126.051 122.820 0.033 0.000 2.511 208 A HA 0.285 4.605 4.320 -0.001 0.000 0.242 208 A C 0.514 178.127 177.584 0.048 0.000 1.069 208 A CA 0.019 52.098 52.037 0.070 0.000 0.763 208 A CB -0.333 18.721 19.000 0.089 0.000 1.001 208 A HN 0.669 nan 8.150 nan 0.000 0.498 209 D N 0.780 121.213 120.400 0.053 0.000 2.621 209 D HA 0.573 5.212 4.640 -0.001 0.000 0.255 209 D C 0.917 177.241 176.300 0.039 0.000 1.122 209 D CA -0.024 53.999 54.000 0.039 0.000 1.096 209 D CB 0.821 41.640 40.800 0.031 0.000 1.282 209 D HN 0.389 nan 8.370 nan 0.000 0.619 210 A N -0.099 122.739 122.820 0.029 0.000 1.908 210 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 210 A C 1.976 179.572 177.584 0.020 0.000 1.181 210 A CA 2.122 54.174 52.037 0.024 0.000 0.627 210 A CB -0.841 18.169 19.000 0.016 0.000 0.818 210 A HN 0.629 nan 8.150 nan 0.000 0.445 211 K N -0.332 120.079 120.400 0.018 0.000 2.001 211 K HA -0.181 4.138 4.320 -0.001 0.000 0.214 211 K C 2.210 178.820 176.600 0.016 0.000 1.050 211 K CA 1.514 57.808 56.287 0.012 0.000 0.934 211 K CB -0.410 32.097 32.500 0.012 0.000 0.718 211 K HN 0.371 nan 8.250 nan 0.000 0.443 212 A N 1.357 124.201 122.820 0.039 0.000 1.940 212 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 212 A C 2.062 179.665 177.584 0.031 0.000 1.176 212 A CA 1.501 53.574 52.037 0.060 0.000 0.631 212 A CB -0.585 18.490 19.000 0.125 0.000 0.814 212 A HN 0.426 nan 8.150 nan 0.000 0.446 213 L N 0.068 121.319 121.223 0.046 0.000 2.046 213 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 213 L C 2.311 179.185 176.870 0.007 0.000 1.077 213 L CA 2.655 57.534 54.840 0.065 0.000 0.747 213 L CB -0.582 41.525 42.059 0.080 0.000 0.896 213 L HN 0.611 nan 8.230 nan 0.000 0.432 214 E N -0.369 119.819 120.200 -0.020 0.000 2.051 214 E HA -0.275 4.074 4.350 -0.001 0.000 0.192 214 E C 1.952 178.500 176.600 -0.087 0.000 0.991 214 E CA 1.739 58.103 56.400 -0.060 0.000 0.799 214 E CB -0.151 29.525 29.700 -0.040 0.000 0.748 214 E HN 0.680 nan 8.360 nan 0.000 0.449 215 E N 0.094 120.257 120.200 -0.063 0.000 2.110 215 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 215 E C 2.020 178.545 176.600 -0.125 0.000 0.988 215 E CA 0.919 57.274 56.400 -0.076 0.000 0.804 215 E CB -0.133 29.546 29.700 -0.036 0.000 0.745 215 E HN 0.356 nan 8.360 nan 0.000 0.458 216 A N 1.382 124.120 122.820 -0.136 0.000 1.930 216 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 216 A C 2.045 179.591 177.584 -0.063 0.000 1.175 216 A CA 1.054 53.021 52.037 -0.116 0.000 0.627 216 A CB -0.302 18.624 19.000 -0.124 0.000 0.815 216 A HN 0.060 nan 8.150 nan 0.000 0.443 217 R N -0.215 120.096 120.500 -0.316 0.000 2.096 217 R HA -0.119 4.220 4.340 -0.001 0.000 0.235 217 R C 2.129 178.213 176.300 -0.359 0.000 1.127 217 R CA 1.671 57.381 56.100 -0.650 0.000 0.968 217 R CB -0.247 29.712 30.300 -0.569 0.000 0.861 217 R HN 0.515 nan 8.270 nan 0.000 0.440 218 K N 0.216 120.477 120.400 -0.232 0.000 2.097 218 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 218 K C 2.035 178.521 176.600 -0.190 0.000 1.049 218 K CA 1.245 57.426 56.287 -0.176 0.000 0.933 218 K CB -0.047 32.373 32.500 -0.134 0.000 0.717 218 K HN 0.159 nan 8.250 nan 0.000 0.442 219 I N -0.543 119.881 120.570 -0.242 0.000 2.235 219 I HA -0.185 3.984 4.170 -0.001 0.000 0.241 219 I C 1.541 177.383 176.117 -0.458 0.000 1.085 219 I CA 1.272 62.326 61.300 -0.409 0.000 1.378 219 I CB -0.041 37.589 38.000 -0.617 0.000 1.076 219 I HN 0.011 nan 8.210 nan 0.000 0.415 220 F N 0.279 120.198 119.950 -0.052 0.000 2.746 220 F HA 0.240 4.767 4.527 -0.001 0.000 0.297 220 F C 0.843 176.675 175.800 0.054 0.000 1.113 220 F CA -0.116 57.924 58.000 0.067 0.000 1.367 220 F CB -0.095 39.043 39.000 0.230 0.000 1.111 220 F HN -0.120 nan 8.300 nan 0.000 0.590 221 R N 0.222 120.722 120.500 0.000 0.000 3.525 221 R HA -0.229 4.110 4.340 -0.001 0.000 0.276 221 R C -0.399 175.902 176.300 0.002 0.000 1.116 221 R CA 0.513 56.569 56.100 -0.072 0.000 0.745 221 R CB -2.774 27.513 30.300 -0.021 0.000 1.185 221 R HN 0.435 nan 8.270 nan 0.000 0.454 222 F N 0.000 119.982 119.950 0.053 0.000 2.286 222 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 222 F CA 0.000 58.019 58.000 0.032 0.000 1.383 222 F CB 0.000 39.014 39.000 0.024 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574