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 3i69_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEKPKLHYFN GRGRMESTRW LLAAAGVEFE EKFIKSAEDL DKLRNDGYLM DATA SEQUENCE FQQVPMVEID GMKLVQTRAI LNYIASKYNL YGKDIKERAL IDMYIEGIAD DATA SEQUENCE LGEMIIMLPF CPPEEKDAKL ALIKEKIKNR YFPAFEKVLK SHGQDYLVGN DATA SEQUENCE KLSRADIHLV ELLYYVEELD SSLISSFPLL KALKTRISNL PTVKKFLQPG DATA SEQUENCE SPRKPPPDEI YVRTVYNIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.611 177.584 0.045 0.000 1.274 2 A CA 0.000 52.064 52.037 0.045 0.000 0.836 2 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3 E N 0.749 120.980 120.200 0.052 0.000 2.243 3 E HA 0.465 4.814 4.350 -0.001 0.000 0.260 3 E C -0.978 175.663 176.600 0.069 0.000 0.985 3 E CA -0.680 55.750 56.400 0.050 0.000 0.858 3 E CB 1.168 30.893 29.700 0.042 0.000 1.210 3 E HN 0.283 nan 8.360 nan 0.000 0.411 4 K N 2.452 122.891 120.400 0.065 0.000 2.349 4 K HA 0.229 4.548 4.320 -0.001 0.000 0.288 4 K C -2.366 174.299 176.600 0.108 0.000 1.058 4 K CA -1.573 54.767 56.287 0.088 0.000 0.953 4 K CB 0.628 33.170 32.500 0.069 0.000 0.997 4 K HN 0.164 nan 8.250 nan 0.000 0.477 5 P HA -0.076 nan 4.420 nan 0.000 0.261 5 P C -0.940 176.433 177.300 0.122 0.000 1.183 5 P CA 0.306 63.483 63.100 0.127 0.000 0.761 5 P CB 0.382 32.166 31.700 0.140 0.000 0.785 6 K N 3.867 124.321 120.400 0.090 0.000 2.334 6 K HA 0.319 4.638 4.320 -0.001 0.000 0.265 6 K C -0.969 175.671 176.600 0.067 0.000 1.039 6 K CA -0.649 55.676 56.287 0.063 0.000 0.920 6 K CB 0.189 32.737 32.500 0.079 0.000 1.160 6 K HN 0.257 nan 8.250 nan 0.000 0.451 7 L N 5.090 126.304 121.223 -0.016 0.000 2.265 7 L HA 0.236 4.575 4.340 -0.001 0.000 0.288 7 L C -0.089 176.743 176.870 -0.063 0.000 1.058 7 L CA -0.026 54.808 54.840 -0.010 0.000 0.809 7 L CB 0.884 42.885 42.059 -0.096 0.000 1.179 7 L HN 0.531 nan 8.230 nan 0.000 0.429 8 H N 4.481 123.564 119.070 0.022 0.000 2.581 8 H HA 0.387 4.943 4.556 -0.001 0.000 0.308 8 H C -1.185 174.229 175.328 0.143 0.000 1.040 8 H CA -0.307 55.769 56.048 0.047 0.000 1.231 8 H CB 1.395 31.188 29.762 0.051 0.000 1.396 8 H HN 0.506 nan 8.280 nan 0.000 0.467 9 Y N 1.809 122.144 120.300 0.059 0.000 2.853 9 Y HA 0.223 4.773 4.550 -0.001 0.000 0.326 9 Y C -0.967 175.018 175.900 0.141 0.000 1.384 9 Y CA -1.531 56.568 58.100 -0.001 0.000 1.077 9 Y CB 0.984 39.487 38.460 0.072 0.000 1.395 9 Y HN 0.367 nan 8.280 nan 0.000 0.451 10 F N 1.518 121.255 119.950 -0.355 0.000 2.535 10 F HA 0.053 4.580 4.527 -0.001 0.000 0.332 10 F C 0.922 176.906 175.800 0.307 0.000 1.208 10 F CA 0.111 58.086 58.000 -0.042 0.000 1.330 10 F CB 0.266 39.162 39.000 -0.173 0.000 1.167 10 F HN 0.446 nan 8.300 nan 0.000 0.597 11 N N 0.935 119.844 118.700 0.348 0.000 2.895 11 N HA 0.406 5.145 4.740 -0.001 0.000 0.277 11 N C -0.447 175.082 175.510 0.032 0.000 1.185 11 N CA 0.211 53.190 53.050 -0.118 0.000 1.106 11 N CB -0.259 37.914 38.487 -0.523 0.000 1.422 11 N HN 0.784 nan 8.380 nan 0.000 0.521 12 G N 0.988 109.869 108.800 0.135 0.000 2.430 12 G HA2 0.139 4.098 3.960 -0.001 0.000 0.300 12 G HA3 0.139 4.098 3.960 -0.001 0.000 0.300 12 G C 0.112 175.086 174.900 0.123 0.000 1.330 12 G CA -0.720 44.259 45.100 -0.202 0.000 0.813 12 G HN 0.298 nan 8.290 nan 0.000 0.487 13 R N -0.359 120.137 120.500 -0.008 0.000 2.060 13 R HA 0.258 4.598 4.340 -0.001 0.000 0.225 13 R C 2.187 178.661 176.300 0.290 0.000 1.155 13 R CA 1.636 57.825 56.100 0.149 0.000 0.930 13 R CB -0.943 29.378 30.300 0.035 0.000 0.829 13 R HN 1.373 nan 8.270 nan 0.000 0.433 14 G N 0.815 109.834 108.800 0.366 0.000 2.632 14 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.322 14 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.322 14 G C 0.283 175.269 174.900 0.144 0.000 1.326 14 G CA 0.879 46.245 45.100 0.444 0.000 0.986 14 G HN 0.455 nan 8.290 nan 0.000 0.541 15 R N -0.588 119.904 120.500 -0.014 0.000 2.334 15 R HA 0.289 4.628 4.340 -0.001 0.000 0.220 15 R C 2.035 178.141 176.300 -0.322 0.000 0.917 15 R CA 0.715 56.732 56.100 -0.139 0.000 1.073 15 R CB 0.065 30.324 30.300 -0.068 0.000 1.056 15 R HN 0.380 nan 8.270 nan 0.000 0.506 16 M N 0.139 119.424 119.600 -0.525 0.000 2.414 16 M HA 0.101 4.580 4.480 -0.001 0.000 0.251 16 M C 1.569 177.823 176.300 -0.076 0.000 1.116 16 M CA 1.131 56.185 55.300 -0.410 0.000 1.056 16 M CB 0.560 32.778 32.600 -0.638 0.000 1.388 16 M HN -0.157 nan 8.290 nan 0.000 0.487 17 E N -0.313 119.919 120.200 0.053 0.000 2.158 17 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 17 E C 1.778 178.579 176.600 0.335 0.000 0.982 17 E CA 1.532 58.090 56.400 0.264 0.000 0.823 17 E CB -0.088 29.816 29.700 0.340 0.000 0.766 17 E HN 0.588 nan 8.360 nan 0.000 0.468 18 S N -1.474 114.343 115.700 0.195 0.000 2.453 18 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 18 S C 1.907 176.622 174.600 0.192 0.000 1.005 18 S CA 1.238 59.554 58.200 0.194 0.000 0.949 18 S CB -0.404 62.832 63.200 0.060 0.000 0.774 18 S HN 0.190 nan 8.310 nan 0.000 0.510 19 T N 2.259 116.863 114.554 0.084 0.000 2.851 19 T HA 0.089 4.438 4.350 -0.001 0.000 0.262 19 T C 1.959 176.611 174.700 -0.080 0.000 1.043 19 T CA 0.880 62.976 62.100 -0.006 0.000 1.140 19 T CB -0.179 68.640 68.868 -0.081 0.000 0.872 19 T HN 0.439 nan 8.240 nan 0.000 0.446 20 R N -0.211 120.275 120.500 -0.022 0.000 2.105 20 R HA -0.102 4.237 4.340 -0.001 0.000 0.239 20 R C 2.236 178.417 176.300 -0.198 0.000 1.135 20 R CA 1.453 57.546 56.100 -0.011 0.000 0.967 20 R CB -0.310 30.183 30.300 0.322 0.000 0.861 20 R HN 0.417 nan 8.270 nan 0.000 0.442 21 W N 0.637 121.793 121.300 -0.239 0.000 2.379 21 W HA -0.129 4.531 4.660 -0.001 0.000 0.307 21 W C 2.087 178.363 176.519 -0.405 0.000 1.200 21 W CA 0.708 57.781 57.345 -0.454 0.000 1.297 21 W CB -0.570 28.827 29.460 -0.105 0.000 1.140 21 W HN 0.041 nan 8.180 nan 0.000 0.507 22 L N -0.190 121.039 121.223 0.010 0.000 2.027 22 L HA -0.123 4.217 4.340 -0.001 0.000 0.206 22 L C 2.205 179.001 176.870 -0.124 0.000 1.074 22 L CA 1.763 56.562 54.840 -0.069 0.000 0.745 22 L CB -1.066 40.978 42.059 -0.025 0.000 0.898 22 L HN -0.043 nan 8.230 nan 0.000 0.433 23 L N -0.748 120.400 121.223 -0.125 0.000 2.042 23 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 23 L C 2.563 179.375 176.870 -0.097 0.000 1.076 23 L CA 1.443 56.222 54.840 -0.102 0.000 0.749 23 L CB -0.726 41.254 42.059 -0.131 0.000 0.893 23 L HN 0.376 nan 8.230 nan 0.000 0.432 24 A N -0.693 122.023 122.820 -0.173 0.000 2.016 24 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 24 A C 2.436 179.850 177.584 -0.283 0.000 1.162 24 A CA 1.194 53.076 52.037 -0.258 0.000 0.662 24 A CB -0.539 18.111 19.000 -0.584 0.000 0.812 24 A HN 0.387 nan 8.150 nan 0.000 0.450 25 A N -0.366 122.275 122.820 -0.298 0.000 2.015 25 A HA 0.277 4.596 4.320 -0.001 0.000 0.219 25 A C 2.077 179.559 177.584 -0.169 0.000 1.163 25 A CA 1.592 53.514 52.037 -0.191 0.000 0.646 25 A CB -0.506 18.418 19.000 -0.128 0.000 0.806 25 A HN 1.018 nan 8.150 nan 0.000 0.448 26 A N -2.054 120.633 122.820 -0.221 0.000 2.345 26 A HA 0.455 4.774 4.320 -0.001 0.000 0.225 26 A C 1.661 179.043 177.584 -0.336 0.000 1.243 26 A CA 1.011 52.870 52.037 -0.297 0.000 0.875 26 A CB -0.747 17.977 19.000 -0.461 0.000 0.929 26 A HN 1.767 nan 8.150 nan 0.000 0.502 27 G N -1.287 107.374 108.800 -0.232 0.000 2.179 27 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.260 27 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.260 27 G C 0.197 174.996 174.900 -0.169 0.000 0.977 27 G CA 0.204 45.199 45.100 -0.176 0.000 0.641 27 G HN 0.888 nan 8.290 nan 0.000 0.533 28 V N 1.603 121.392 119.914 -0.209 0.000 2.408 28 V HA 0.372 4.492 4.120 -0.001 0.000 0.267 28 V C 0.819 176.929 176.094 0.027 0.000 1.047 28 V CA -0.548 61.688 62.300 -0.107 0.000 0.937 28 V CB 1.137 32.873 31.823 -0.146 0.000 0.999 28 V HN 0.429 nan 8.190 nan 0.000 0.472 29 E N 4.407 124.595 120.200 -0.020 0.000 2.408 29 E HA 0.494 4.843 4.350 -0.001 0.000 0.259 29 E C -0.724 175.902 176.600 0.044 0.000 1.110 29 E CA 0.075 56.412 56.400 -0.103 0.000 0.929 29 E CB 0.749 30.388 29.700 -0.101 0.000 0.971 29 E HN 0.653 nan 8.360 nan 0.000 0.438 30 F N -1.912 118.031 119.950 -0.012 0.000 2.678 30 F HA 0.444 4.970 4.527 -0.001 0.000 0.308 30 F C -0.616 175.172 175.800 -0.019 0.000 1.118 30 F CA -1.191 56.804 58.000 -0.008 0.000 0.959 30 F CB 0.857 39.856 39.000 -0.001 0.000 1.305 30 F HN 0.219 nan 8.300 nan 0.000 0.443 31 E N 0.845 121.170 120.200 0.207 0.000 2.280 31 E HA 0.503 4.852 4.350 -0.001 0.000 0.264 31 E C -1.144 175.512 176.600 0.093 0.000 1.064 31 E CA -0.945 55.501 56.400 0.077 0.000 0.900 31 E CB 1.534 31.235 29.700 0.001 0.000 1.123 31 E HN 0.670 nan 8.360 nan 0.000 0.418 32 E N 0.829 120.960 120.200 -0.114 0.000 2.293 32 E HA 0.294 4.644 4.350 -0.001 0.000 0.270 32 E C -1.024 175.220 176.600 -0.593 0.000 0.879 32 E CA -0.701 55.472 56.400 -0.378 0.000 0.756 32 E CB 2.351 31.720 29.700 -0.551 0.000 1.208 32 E HN 0.134 nan 8.360 nan 0.000 0.428 33 K N 3.413 123.443 120.400 -0.617 0.000 2.575 33 K HA 0.281 4.600 4.320 -0.001 0.000 0.236 33 K C -1.281 175.127 176.600 -0.321 0.000 0.976 33 K CA -0.437 55.569 56.287 -0.468 0.000 0.985 33 K CB 0.357 32.619 32.500 -0.396 0.000 1.198 33 K HN 0.249 nan 8.250 nan 0.000 0.464 34 F N 3.108 123.084 119.950 0.042 0.000 2.444 34 F HA 0.244 4.771 4.527 -0.001 0.000 0.331 34 F C 0.914 176.766 175.800 0.087 0.000 1.167 34 F CA -0.506 57.546 58.000 0.088 0.000 1.262 34 F CB 0.477 39.546 39.000 0.115 0.000 1.196 34 F HN 0.269 nan 8.300 nan 0.000 0.583 35 I N 3.089 123.854 120.570 0.324 0.000 2.361 35 I HA 0.161 4.331 4.170 -0.001 0.000 0.282 35 I C 0.890 177.175 176.117 0.281 0.000 1.075 35 I CA -0.494 60.949 61.300 0.237 0.000 1.205 35 I CB 0.881 38.968 38.000 0.145 0.000 1.406 35 I HN 0.567 nan 8.210 nan 0.000 0.481 36 K N 2.672 123.194 120.400 0.204 0.000 2.155 36 K HA 0.016 4.336 4.320 -0.001 0.000 0.203 36 K C 0.811 177.484 176.600 0.121 0.000 1.052 36 K CA 0.695 57.072 56.287 0.150 0.000 0.948 36 K CB 0.116 32.685 32.500 0.115 0.000 0.728 36 K HN 0.675 nan 8.250 nan 0.000 0.448 37 S N -2.225 113.548 115.700 0.121 0.000 2.661 37 S HA 0.596 5.066 4.470 -0.001 0.000 0.285 37 S C 0.688 175.349 174.600 0.102 0.000 1.138 37 S CA -0.373 57.884 58.200 0.094 0.000 0.855 37 S CB 1.833 65.072 63.200 0.064 0.000 1.136 37 S HN 0.017 nan 8.310 nan 0.000 0.484 38 A N 0.180 123.049 122.820 0.081 0.000 2.067 38 A HA 0.046 4.365 4.320 -0.001 0.000 0.219 38 A C 1.635 179.237 177.584 0.029 0.000 1.158 38 A CA 1.445 53.517 52.037 0.058 0.000 0.661 38 A CB -0.909 18.117 19.000 0.044 0.000 0.801 38 A HN 0.852 nan 8.150 nan 0.000 0.452 39 E N 0.152 120.370 120.200 0.030 0.000 2.285 39 E HA -0.069 4.281 4.350 -0.001 0.000 0.194 39 E C 1.203 177.808 176.600 0.009 0.000 0.997 39 E CA 0.911 57.319 56.400 0.013 0.000 0.845 39 E CB -0.002 29.707 29.700 0.015 0.000 0.782 39 E HN 0.551 nan 8.360 nan 0.000 0.491 40 D N 0.057 120.474 120.400 0.029 0.000 2.162 40 D HA -0.092 4.548 4.640 -0.001 0.000 0.203 40 D C 1.856 178.162 176.300 0.009 0.000 0.967 40 D CA 0.493 54.509 54.000 0.027 0.000 0.840 40 D CB 0.064 40.903 40.800 0.065 0.000 0.972 40 D HN 0.109 nan 8.370 nan 0.000 0.482 41 L N 1.726 122.963 121.223 0.023 0.000 2.046 41 L HA -0.133 4.207 4.340 -0.001 0.000 0.208 41 L C 1.538 178.385 176.870 -0.038 0.000 1.077 41 L CA 1.809 56.648 54.840 -0.003 0.000 0.747 41 L CB -0.656 41.411 42.059 0.015 0.000 0.896 41 L HN -0.164 nan 8.230 nan 0.000 0.432 42 D N -0.295 120.085 120.400 -0.034 0.000 2.104 42 D HA -0.244 4.395 4.640 -0.001 0.000 0.194 42 D C 2.119 178.379 176.300 -0.066 0.000 0.994 42 D CA 1.351 55.324 54.000 -0.046 0.000 0.830 42 D CB 0.023 40.804 40.800 -0.032 0.000 0.959 42 D HN 0.209 nan 8.370 nan 0.000 0.452 43 K N 0.839 121.195 120.400 -0.073 0.000 2.034 43 K HA -0.143 4.177 4.320 -0.001 0.000 0.214 43 K C 2.248 178.726 176.600 -0.203 0.000 1.051 43 K CA 1.054 57.270 56.287 -0.119 0.000 0.931 43 K CB -0.523 31.913 32.500 -0.106 0.000 0.715 43 K HN 0.123 nan 8.250 nan 0.000 0.446 44 L N -0.246 120.857 121.223 -0.199 0.000 2.056 44 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 44 L C 2.590 179.379 176.870 -0.134 0.000 1.078 44 L CA 1.451 56.136 54.840 -0.258 0.000 0.749 44 L CB -0.396 41.584 42.059 -0.132 0.000 0.901 44 L HN 0.177 nan 8.230 nan 0.000 0.433 45 R N 0.039 120.491 120.500 -0.081 0.000 2.073 45 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 45 R C 2.164 178.439 176.300 -0.042 0.000 1.134 45 R CA 1.597 57.670 56.100 -0.046 0.000 0.952 45 R CB -0.369 29.904 30.300 -0.045 0.000 0.850 45 R HN 0.376 nan 8.270 nan 0.000 0.433 46 N N 0.781 119.445 118.700 -0.060 0.000 2.223 46 N HA -0.126 4.613 4.740 -0.001 0.000 0.185 46 N C 0.846 176.331 175.510 -0.042 0.000 1.016 46 N CA 1.218 54.240 53.050 -0.047 0.000 0.863 46 N CB -0.291 38.165 38.487 -0.051 0.000 0.983 46 N HN 0.171 nan 8.380 nan 0.000 0.429 47 D N -0.102 120.247 120.400 -0.086 0.000 2.378 47 D HA 0.071 4.710 4.640 -0.001 0.000 0.227 47 D C 0.942 177.330 176.300 0.147 0.000 1.012 47 D CA 0.560 54.538 54.000 -0.037 0.000 0.905 47 D CB -0.480 40.105 40.800 -0.358 0.000 0.895 47 D HN 0.318 nan 8.370 nan 0.000 0.532 48 G N 0.290 109.144 108.800 0.089 0.000 2.273 48 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.280 48 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.280 48 G C 0.543 175.537 174.900 0.157 0.000 1.047 48 G CA 0.251 45.401 45.100 0.084 0.000 0.869 48 G HN 0.276 nan 8.290 nan 0.000 0.502 49 Y N -0.676 119.567 120.300 -0.096 0.000 2.347 49 Y HA 0.325 4.874 4.550 -0.001 0.000 0.294 49 Y C 2.044 177.862 175.900 -0.137 0.000 1.117 49 Y CA 0.291 58.316 58.100 -0.125 0.000 1.184 49 Y CB 0.246 38.616 38.460 -0.149 0.000 1.047 49 Y HN 0.333 nan 8.280 nan 0.000 0.546 50 L N 0.708 121.961 121.223 0.050 0.000 2.255 50 L HA 0.165 4.504 4.340 -0.001 0.000 0.289 50 L C 1.464 178.284 176.870 -0.083 0.000 1.046 50 L CA -0.132 54.700 54.840 -0.013 0.000 0.816 50 L CB 1.172 43.237 42.059 0.011 0.000 1.197 50 L HN 0.200 nan 8.230 nan 0.000 0.427 51 M N 2.780 122.269 119.600 -0.185 0.000 2.108 51 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 51 M C 0.517 176.493 176.300 -0.540 0.000 1.066 51 M CA 2.256 57.294 55.300 -0.437 0.000 1.107 51 M CB 0.157 32.346 32.600 -0.685 0.000 1.356 51 M HN 0.470 nan 8.290 nan 0.000 0.406 52 F N 0.577 120.523 119.950 -0.006 0.000 2.750 52 F HA 0.263 4.790 4.527 -0.001 0.000 0.297 52 F C 0.505 176.303 175.800 -0.004 0.000 1.138 52 F CA -0.446 57.553 58.000 -0.002 0.000 1.346 52 F CB 0.070 39.072 39.000 0.003 0.000 0.965 52 F HN 0.200 nan 8.300 nan 0.000 0.514 53 Q N -0.485 119.362 119.800 0.079 0.000 2.452 53 Q HA -0.250 4.090 4.340 -0.001 0.000 0.248 53 Q C -0.410 175.614 176.000 0.040 0.000 0.874 53 Q CA 0.917 56.743 55.803 0.038 0.000 1.208 53 Q CB -2.010 26.743 28.738 0.024 0.000 1.569 53 Q HN 0.579 nan 8.270 nan 0.000 0.579 54 Q N -0.388 119.463 119.800 0.084 0.000 2.423 54 Q HA 0.720 5.059 4.340 -0.001 0.000 0.278 54 Q C -0.052 175.999 176.000 0.085 0.000 1.097 54 Q CA -0.616 55.240 55.803 0.087 0.000 0.809 54 Q CB 2.676 31.493 28.738 0.131 0.000 1.391 54 Q HN 0.131 nan 8.270 nan 0.000 0.428 55 V N -1.721 118.240 119.914 0.079 0.000 2.966 55 V HA 0.686 4.805 4.120 -0.001 0.000 0.317 55 V C -2.343 173.862 176.094 0.185 0.000 1.070 55 V CA -2.217 60.148 62.300 0.107 0.000 1.008 55 V CB 0.674 32.532 31.823 0.058 0.000 1.070 55 V HN 0.662 nan 8.190 nan 0.000 0.457 56 P HA 0.255 nan 4.420 nan 0.000 0.269 56 P C -0.812 176.532 177.300 0.073 0.000 1.209 56 P CA -0.078 63.086 63.100 0.106 0.000 0.776 56 P CB 0.788 32.426 31.700 -0.104 0.000 0.876 57 M N 2.320 121.967 119.600 0.078 0.000 2.371 57 M HA 0.331 4.810 4.480 -0.001 0.000 0.287 57 M C -2.116 174.221 176.300 0.061 0.000 1.149 57 M CA -0.929 54.389 55.300 0.031 0.000 0.929 57 M CB 2.445 35.028 32.600 -0.028 0.000 1.683 57 M HN 0.054 nan 8.290 nan 0.000 0.470 58 V N 3.919 123.845 119.914 0.020 0.000 2.588 58 V HA 0.427 4.546 4.120 -0.001 0.000 0.304 58 V C -0.485 175.613 176.094 0.007 0.000 1.042 58 V CA -0.704 61.623 62.300 0.045 0.000 0.877 58 V CB 2.235 34.060 31.823 0.003 0.000 0.996 58 V HN 0.809 nan 8.190 nan 0.000 0.425 59 E N 4.620 124.856 120.200 0.060 0.000 2.200 59 E HA 0.660 5.010 4.350 -0.001 0.000 0.283 59 E C -0.757 175.852 176.600 0.015 0.000 1.015 59 E CA -0.253 56.152 56.400 0.008 0.000 0.819 59 E CB 2.171 31.902 29.700 0.052 0.000 1.081 59 E HN 0.565 nan 8.360 nan 0.000 0.397 60 I N 2.759 123.313 120.570 -0.027 0.000 2.731 60 I HA 0.045 4.215 4.170 -0.001 0.000 0.286 60 I C -1.517 174.581 176.117 -0.032 0.000 1.421 60 I CA -0.322 60.984 61.300 0.011 0.000 1.071 60 I CB 1.245 39.278 38.000 0.054 0.000 1.375 60 I HN 0.469 nan 8.210 nan 0.000 0.425 61 D N 5.626 126.039 120.400 0.021 0.000 2.716 61 D HA -0.170 4.469 4.640 -0.001 0.000 0.239 61 D C 0.964 177.242 176.300 -0.037 0.000 1.125 61 D CA 1.693 55.703 54.000 0.017 0.000 0.681 61 D CB -1.279 39.569 40.800 0.080 0.000 1.070 61 D HN 1.364 nan 8.370 nan 0.000 0.432 62 G N -1.184 107.589 108.800 -0.044 0.000 2.189 62 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.267 62 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.267 62 G C 0.472 175.308 174.900 -0.107 0.000 0.975 62 G CA 0.946 46.006 45.100 -0.067 0.000 0.644 62 G HN 0.479 nan 8.290 nan 0.000 0.537 63 M N -0.995 118.524 119.600 -0.135 0.000 2.471 63 M HA 0.553 5.032 4.480 -0.001 0.000 0.309 63 M C 0.334 176.528 176.300 -0.176 0.000 1.186 63 M CA -0.337 54.860 55.300 -0.172 0.000 1.008 63 M CB 1.528 33.984 32.600 -0.239 0.000 1.551 63 M HN -0.032 nan 8.290 nan 0.000 0.477 64 K N 2.275 122.564 120.400 -0.186 0.000 2.762 64 K HA 0.456 4.775 4.320 -0.001 0.000 0.180 64 K C -1.358 175.154 176.600 -0.148 0.000 1.067 64 K CA -0.149 56.025 56.287 -0.189 0.000 0.973 64 K CB 0.483 32.831 32.500 -0.253 0.000 1.290 64 K HN 0.539 nan 8.250 nan 0.000 0.604 65 L N 2.918 124.063 121.223 -0.129 0.000 2.369 65 L HA 0.250 4.589 4.340 -0.001 0.000 0.279 65 L C 0.678 177.527 176.870 -0.034 0.000 1.108 65 L CA -0.690 54.097 54.840 -0.089 0.000 0.852 65 L CB 0.089 42.082 42.059 -0.110 0.000 1.169 65 L HN 0.148 nan 8.230 nan 0.000 0.452 66 V N 1.217 121.138 119.914 0.011 0.000 3.302 66 V HA 0.552 4.671 4.120 -0.001 0.000 0.316 66 V C -0.398 175.760 176.094 0.105 0.000 1.111 66 V CA -0.755 61.587 62.300 0.070 0.000 1.029 66 V CB 1.580 33.477 31.823 0.123 0.000 1.170 66 V HN 0.861 nan 8.190 nan 0.000 0.452 67 Q N 0.006 119.869 119.800 0.105 0.000 2.334 67 Q HA -0.137 4.202 4.340 -0.001 0.000 0.295 67 Q C 0.920 176.939 176.000 0.032 0.000 1.179 67 Q CA 0.827 56.669 55.803 0.066 0.000 0.704 67 Q CB -1.907 26.877 28.738 0.076 0.000 0.828 67 Q HN 1.193 nan 8.270 nan 0.000 0.317 68 T N 1.731 116.288 114.554 0.005 0.000 2.635 68 T HA -0.300 4.050 4.350 -0.001 0.000 0.265 68 T C 1.695 176.394 174.700 -0.003 0.000 1.058 68 T CA 2.160 64.250 62.100 -0.017 0.000 1.162 68 T CB -0.046 68.797 68.868 -0.041 0.000 0.859 68 T HN 0.475 nan 8.240 nan 0.000 0.449 69 R N 0.695 121.196 120.500 0.001 0.000 2.120 69 R HA 0.071 4.411 4.340 -0.001 0.000 0.234 69 R C 2.832 179.167 176.300 0.059 0.000 1.123 69 R CA 1.156 57.265 56.100 0.016 0.000 0.975 69 R CB -0.420 29.888 30.300 0.014 0.000 0.866 69 R HN 0.441 nan 8.270 nan 0.000 0.446 70 A N 1.177 124.035 122.820 0.063 0.000 1.872 70 A HA -0.092 4.227 4.320 -0.001 0.000 0.214 70 A C 2.119 179.768 177.584 0.108 0.000 1.187 70 A CA 0.949 53.039 52.037 0.088 0.000 0.614 70 A CB -0.346 18.697 19.000 0.072 0.000 0.826 70 A HN 0.136 nan 8.150 nan 0.000 0.442 71 I N -0.112 120.503 120.570 0.074 0.000 2.179 71 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 71 I C 2.411 178.602 176.117 0.123 0.000 1.088 71 I CA 1.169 62.518 61.300 0.082 0.000 1.357 71 I CB -0.318 37.700 38.000 0.031 0.000 1.051 71 I HN 0.303 nan 8.210 nan 0.000 0.409 72 L N 0.220 121.497 121.223 0.089 0.000 1.994 72 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 72 L C 2.349 179.282 176.870 0.105 0.000 1.071 72 L CA 1.373 56.269 54.840 0.093 0.000 0.745 72 L CB -0.864 41.234 42.059 0.066 0.000 0.892 72 L HN 0.300 nan 8.230 nan 0.000 0.431 73 N N -0.463 118.320 118.700 0.139 0.000 2.104 73 N HA -0.258 4.481 4.740 -0.001 0.000 0.190 73 N C 1.731 177.403 175.510 0.269 0.000 1.024 73 N CA 1.400 54.601 53.050 0.252 0.000 0.853 73 N CB -0.539 38.149 38.487 0.334 0.000 1.008 73 N HN 0.331 nan 8.380 nan 0.000 0.424 74 Y N 1.170 121.534 120.300 0.106 0.000 2.224 74 Y HA -0.032 4.518 4.550 -0.001 0.000 0.289 74 Y C 2.068 177.995 175.900 0.045 0.000 1.146 74 Y CA 1.228 59.365 58.100 0.063 0.000 1.182 74 Y CB -0.199 38.280 38.460 0.031 0.000 0.983 74 Y HN 0.006 nan 8.280 nan 0.000 0.524 75 I N -0.366 120.288 120.570 0.140 0.000 2.233 75 I HA -0.253 3.917 4.170 -0.001 0.000 0.243 75 I C 2.669 178.832 176.117 0.076 0.000 1.093 75 I CA 1.042 62.411 61.300 0.115 0.000 1.380 75 I CB -0.772 37.341 38.000 0.189 0.000 1.067 75 I HN 0.267 nan 8.210 nan 0.000 0.413 76 A N -0.113 122.739 122.820 0.054 0.000 1.908 76 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 76 A C 2.504 180.139 177.584 0.085 0.000 1.181 76 A CA 2.442 54.484 52.037 0.009 0.000 0.627 76 A CB -0.845 18.019 19.000 -0.226 0.000 0.818 76 A HN 0.397 nan 8.150 nan 0.000 0.445 77 S N -0.843 114.932 115.700 0.125 0.000 2.371 77 S HA -0.149 4.320 4.470 -0.001 0.000 0.224 77 S C 2.108 176.610 174.600 -0.164 0.000 1.029 77 S CA 1.724 59.950 58.200 0.044 0.000 0.978 77 S CB -0.284 62.922 63.200 0.010 0.000 0.833 77 S HN 0.618 nan 8.310 nan 0.000 0.466 78 K N -0.820 119.358 120.400 -0.371 0.000 2.155 78 K HA -0.054 4.265 4.320 -0.001 0.000 0.203 78 K C 0.056 176.276 176.600 -0.634 0.000 1.052 78 K CA 1.042 56.963 56.287 -0.610 0.000 0.948 78 K CB -0.088 31.850 32.500 -0.936 0.000 0.728 78 K HN 0.469 nan 8.250 nan 0.000 0.448 79 Y N 1.619 121.866 120.300 -0.088 0.000 2.833 79 Y HA 0.258 4.808 4.550 -0.001 0.000 0.339 79 Y C -0.371 175.498 175.900 -0.051 0.000 1.032 79 Y CA -1.015 57.048 58.100 -0.062 0.000 1.450 79 Y CB -0.259 38.166 38.460 -0.058 0.000 1.296 79 Y HN 0.040 nan 8.280 nan 0.000 0.535 80 N N 1.550 120.263 118.700 0.022 0.000 2.712 80 N HA -0.225 4.515 4.740 -0.001 0.000 0.263 80 N C 0.011 175.540 175.510 0.032 0.000 0.954 80 N CA 0.877 53.941 53.050 0.023 0.000 0.812 80 N CB -0.718 37.772 38.487 0.005 0.000 0.912 80 N HN 0.570 nan 8.380 nan 0.000 0.551 81 L N -0.907 120.342 121.223 0.044 0.000 3.122 81 L HA 0.130 4.469 4.340 -0.001 0.000 0.274 81 L C 0.473 177.354 176.870 0.018 0.000 1.222 81 L CA -0.149 54.691 54.840 0.001 0.000 1.028 81 L CB 0.133 42.168 42.059 -0.040 0.000 1.386 81 L HN 0.110 nan 8.230 nan 0.000 0.578 82 Y N 1.427 121.715 120.300 -0.021 0.000 2.708 82 Y HA 0.463 5.013 4.550 -0.000 0.000 0.287 82 Y C 1.169 177.061 175.900 -0.013 0.000 1.145 82 Y CA -0.445 57.648 58.100 -0.011 0.000 1.249 82 Y CB -0.144 38.306 38.460 -0.016 0.000 1.152 82 Y HN 0.217 nan 8.280 nan 0.000 0.532 83 G N 1.359 110.259 108.800 0.167 0.000 2.860 83 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.553 83 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.553 83 G C 0.795 175.726 174.900 0.051 0.000 1.439 83 G CA 0.075 45.233 45.100 0.098 0.000 0.879 83 G HN 0.478 nan 8.290 nan 0.000 0.545 84 K N -0.522 119.891 120.400 0.023 0.000 2.335 84 K HA 0.283 4.602 4.320 -0.001 0.000 0.195 84 K C 0.582 177.174 176.600 -0.013 0.000 1.058 84 K CA 1.245 57.533 56.287 0.001 0.000 0.988 84 K CB 0.408 32.908 32.500 -0.001 0.000 0.880 84 K HN 0.794 nan 8.250 nan 0.000 0.513 85 D N -0.502 119.891 120.400 -0.011 0.000 2.533 85 D HA 0.116 4.756 4.640 -0.001 0.000 0.247 85 D C 0.920 177.199 176.300 -0.036 0.000 1.056 85 D CA -0.900 53.086 54.000 -0.023 0.000 1.054 85 D CB 0.887 41.678 40.800 -0.014 0.000 1.400 85 D HN -0.051 nan 8.370 nan 0.000 0.533 86 I N -0.252 120.292 120.570 -0.044 0.000 2.286 86 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 86 I C 1.678 177.773 176.117 -0.037 0.000 1.115 86 I CA 1.181 62.449 61.300 -0.054 0.000 1.392 86 I CB 0.005 37.976 38.000 -0.048 0.000 1.065 86 I HN 0.340 nan 8.210 nan 0.000 0.418 87 K N 0.558 120.945 120.400 -0.022 0.000 2.025 87 K HA -0.201 4.118 4.320 -0.001 0.000 0.207 87 K C 1.947 178.539 176.600 -0.014 0.000 1.049 87 K CA 1.717 57.995 56.287 -0.016 0.000 0.933 87 K CB -0.191 32.305 32.500 -0.006 0.000 0.714 87 K HN 0.457 nan 8.250 nan 0.000 0.438 88 E N 0.370 120.572 120.200 0.002 0.000 2.118 88 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 88 E C 2.107 178.731 176.600 0.040 0.000 0.992 88 E CA 1.019 57.432 56.400 0.023 0.000 0.804 88 E CB 0.029 29.752 29.700 0.039 0.000 0.741 88 E HN 0.220 nan 8.360 nan 0.000 0.458 89 R N 0.216 120.734 120.500 0.030 0.000 2.092 89 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 89 R C 2.409 178.739 176.300 0.051 0.000 1.119 89 R CA 0.913 57.053 56.100 0.068 0.000 0.970 89 R CB -0.277 29.958 30.300 -0.109 0.000 0.864 89 R HN 0.096 nan 8.270 nan 0.000 0.440 90 A N 1.483 124.295 122.820 -0.012 0.000 1.873 90 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 90 A C 2.187 179.712 177.584 -0.098 0.000 1.193 90 A CA 1.397 53.412 52.037 -0.037 0.000 0.629 90 A CB -0.623 18.352 19.000 -0.043 0.000 0.826 90 A HN 0.182 nan 8.150 nan 0.000 0.447 91 L N -0.861 120.262 121.223 -0.167 0.000 2.072 91 L HA -0.117 4.222 4.340 -0.001 0.000 0.205 91 L C 2.504 179.038 176.870 -0.561 0.000 1.079 91 L CA 0.991 55.553 54.840 -0.463 0.000 0.752 91 L CB -0.492 41.334 42.059 -0.388 0.000 0.906 91 L HN 0.363 nan 8.230 nan 0.000 0.436 92 I N 0.148 120.630 120.570 -0.146 0.000 2.118 92 I HA -0.352 3.817 4.170 -0.001 0.000 0.241 92 I C 2.138 178.300 176.117 0.074 0.000 1.070 92 I CA 1.483 62.811 61.300 0.047 0.000 1.327 92 I CB -0.354 37.737 38.000 0.151 0.000 1.034 92 I HN 0.315 nan 8.210 nan 0.000 0.405 93 D N 0.161 120.611 120.400 0.083 0.000 2.144 93 D HA -0.204 4.435 4.640 -0.001 0.000 0.200 93 D C 2.045 178.387 176.300 0.070 0.000 0.978 93 D CA 1.187 55.248 54.000 0.102 0.000 0.833 93 D CB -0.243 40.629 40.800 0.120 0.000 0.961 93 D HN 0.346 nan 8.370 nan 0.000 0.470 94 M N -0.248 119.349 119.600 -0.005 0.000 2.080 94 M HA -0.255 4.224 4.480 -0.001 0.000 0.260 94 M C 1.826 178.245 176.300 0.199 0.000 1.068 94 M CA 1.471 56.787 55.300 0.028 0.000 1.109 94 M CB -0.089 32.458 32.600 -0.088 0.000 1.342 94 M HN -0.076 nan 8.290 nan 0.000 0.405 95 Y N 1.091 121.494 120.300 0.172 0.000 2.133 95 Y HA -0.185 4.365 4.550 -0.000 0.000 0.287 95 Y C 2.453 178.528 175.900 0.292 0.000 1.134 95 Y CA 1.506 59.789 58.100 0.304 0.000 1.133 95 Y CB -1.537 37.140 38.460 0.362 0.000 0.987 95 Y HN 0.451 nan 8.280 nan 0.000 0.502 96 I N -1.982 118.788 120.570 0.332 0.000 2.454 96 I HA -0.146 4.024 4.170 -0.001 0.000 0.254 96 I C 1.710 177.887 176.117 0.100 0.000 1.156 96 I CA 1.712 63.118 61.300 0.178 0.000 1.433 96 I CB -0.380 37.695 38.000 0.124 0.000 1.082 96 I HN 0.037 nan 8.210 nan 0.000 0.432 97 E N 1.898 122.171 120.200 0.120 0.000 2.152 97 E HA -0.041 4.309 4.350 -0.001 0.000 0.192 97 E C 2.323 178.987 176.600 0.107 0.000 0.983 97 E CA 1.191 57.639 56.400 0.080 0.000 0.818 97 E CB -0.458 29.288 29.700 0.077 0.000 0.758 97 E HN 0.673 nan 8.360 nan 0.000 0.467 98 G N 1.654 110.571 108.800 0.195 0.000 2.459 98 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 98 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 98 G C 1.756 176.697 174.900 0.068 0.000 1.183 98 G CA 0.880 46.126 45.100 0.244 0.000 0.776 98 G HN 0.234 nan 8.290 nan 0.000 0.552 99 I N 1.530 122.178 120.570 0.129 0.000 2.208 99 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 99 I C 3.286 179.339 176.117 -0.107 0.000 1.097 99 I CA 1.073 62.353 61.300 -0.034 0.000 1.363 99 I CB -0.282 37.689 38.000 -0.048 0.000 1.051 99 I HN 0.249 nan 8.210 nan 0.000 0.413 100 A N 0.435 123.213 122.820 -0.070 0.000 1.972 100 A HA -0.226 4.094 4.320 -0.001 0.000 0.219 100 A C 1.895 179.443 177.584 -0.061 0.000 1.169 100 A CA 2.025 54.016 52.037 -0.078 0.000 0.635 100 A CB -0.542 18.418 19.000 -0.067 0.000 0.810 100 A HN 0.337 nan 8.150 nan 0.000 0.446 101 D N -0.542 119.827 120.400 -0.052 0.000 2.117 101 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 101 D C 1.790 178.042 176.300 -0.081 0.000 0.987 101 D CA 1.180 55.166 54.000 -0.024 0.000 0.829 101 D CB -0.317 40.525 40.800 0.070 0.000 0.961 101 D HN 0.354 nan 8.370 nan 0.000 0.460 102 L N 0.510 121.579 121.223 -0.258 0.000 2.109 102 L HA 0.140 4.479 4.340 -0.001 0.000 0.207 102 L C 2.101 178.910 176.870 -0.102 0.000 1.086 102 L CA 1.728 56.409 54.840 -0.265 0.000 0.760 102 L CB -0.959 40.752 42.059 -0.579 0.000 0.910 102 L HN 0.053 nan 8.230 nan 0.000 0.437 103 G N -1.075 107.676 108.800 -0.082 0.000 2.432 103 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.219 103 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.219 103 G C 1.463 176.363 174.900 -0.000 0.000 1.135 103 G CA 0.855 45.952 45.100 -0.005 0.000 0.767 103 G HN 0.445 nan 8.290 nan 0.000 0.550 104 E N 0.529 120.719 120.200 -0.017 0.000 2.085 104 E HA -0.094 4.256 4.350 -0.001 0.000 0.194 104 E C 2.548 179.152 176.600 0.008 0.000 0.994 104 E CA 1.149 57.546 56.400 -0.006 0.000 0.801 104 E CB -0.322 29.375 29.700 -0.006 0.000 0.743 104 E HN 0.497 nan 8.360 nan 0.000 0.453 105 M N -0.521 119.086 119.600 0.011 0.000 2.296 105 M HA -0.049 4.431 4.480 -0.001 0.000 0.265 105 M C 1.919 178.239 176.300 0.033 0.000 1.064 105 M CA 0.959 56.275 55.300 0.027 0.000 1.109 105 M CB -0.047 32.574 32.600 0.034 0.000 1.396 105 M HN 0.146 nan 8.290 nan 0.000 0.430 106 I N -0.228 120.358 120.570 0.026 0.000 2.400 106 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 106 I C 2.172 178.302 176.117 0.022 0.000 1.109 106 I CA 1.081 62.394 61.300 0.022 0.000 1.425 106 I CB -0.210 37.802 38.000 0.020 0.000 1.094 106 I HN 0.224 nan 8.210 nan 0.000 0.425 107 I N 0.476 121.059 120.570 0.021 0.000 2.361 107 I HA -0.274 3.896 4.170 -0.001 0.000 0.251 107 I C 2.306 178.478 176.117 0.092 0.000 1.133 107 I CA 1.238 62.566 61.300 0.047 0.000 1.413 107 I CB -0.072 37.946 38.000 0.030 0.000 1.073 107 I HN 0.249 nan 8.210 nan 0.000 0.424 108 M N -0.741 118.899 119.600 0.067 0.000 2.509 108 M HA 0.031 4.511 4.480 -0.001 0.000 0.250 108 M C 2.041 178.454 176.300 0.187 0.000 1.132 108 M CA 0.659 56.007 55.300 0.080 0.000 1.080 108 M CB -0.274 32.334 32.600 0.014 0.000 1.408 108 M HN 0.228 nan 8.290 nan 0.000 0.484 109 L N 2.545 123.853 121.223 0.141 0.000 2.056 109 L HA -0.019 4.320 4.340 -0.001 0.000 0.207 109 L C -0.885 176.049 176.870 0.107 0.000 1.078 109 L CA 2.163 57.067 54.840 0.106 0.000 0.749 109 L CB -1.552 40.543 42.059 0.061 0.000 0.901 109 L HN 0.059 nan 8.230 nan 0.000 0.433 110 P HA -0.092 nan 4.420 nan 0.000 0.244 110 P C 0.478 177.648 177.300 -0.216 0.000 1.211 110 P CA 1.213 64.283 63.100 -0.050 0.000 0.760 110 P CB -0.259 31.381 31.700 -0.100 0.000 0.961 111 F N -1.757 118.190 119.950 -0.006 0.000 2.682 111 F HA 0.151 4.678 4.527 -0.001 0.000 0.308 111 F C 1.452 177.273 175.800 0.035 0.000 1.093 111 F CA -0.472 57.535 58.000 0.012 0.000 1.244 111 F CB -0.524 38.458 39.000 -0.030 0.000 1.052 111 F HN -0.174 nan 8.300 nan 0.000 0.573 112 C N 2.416 121.808 119.300 0.153 0.000 2.703 112 C HA 0.156 4.615 4.460 -0.001 0.000 0.411 112 C C -1.602 173.425 174.990 0.062 0.000 1.290 112 C CA -0.926 58.148 59.018 0.094 0.000 2.054 112 C CB -0.243 27.534 27.740 0.062 0.000 2.732 112 C HN 0.097 nan 8.230 nan 0.000 0.650 113 P HA 0.159 nan 4.420 nan 0.000 0.268 113 P C -1.931 175.377 177.300 0.014 0.000 1.205 113 P CA -0.804 62.310 63.100 0.024 0.000 0.771 113 P CB -0.012 31.700 31.700 0.020 0.000 0.858 114 P HA -0.236 nan 4.420 nan 0.000 0.217 114 P C 1.318 178.620 177.300 0.003 0.000 1.148 114 P CA 1.302 64.401 63.100 -0.001 0.000 0.834 114 P CB -0.088 31.608 31.700 -0.008 0.000 0.783 115 E N 0.332 120.535 120.200 0.005 0.000 2.204 115 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 115 E C 1.461 178.067 176.600 0.010 0.000 0.989 115 E CA 1.187 57.591 56.400 0.006 0.000 0.824 115 E CB -0.095 29.608 29.700 0.005 0.000 0.756 115 E HN 0.341 nan 8.360 nan 0.000 0.477 116 E N -0.356 119.853 120.200 0.015 0.000 2.415 116 E HA 0.030 4.379 4.350 -0.001 0.000 0.197 116 E C 1.882 178.494 176.600 0.021 0.000 1.007 116 E CA -0.247 56.164 56.400 0.019 0.000 0.890 116 E CB 0.350 30.065 29.700 0.025 0.000 0.891 116 E HN 0.109 nan 8.360 nan 0.000 0.496 117 K N 1.185 121.597 120.400 0.020 0.000 2.015 117 K HA -0.225 4.095 4.320 -0.001 0.000 0.216 117 K C 1.509 178.119 176.600 0.017 0.000 1.052 117 K CA 1.775 58.074 56.287 0.020 0.000 0.937 117 K CB -0.132 32.376 32.500 0.013 0.000 0.719 117 K HN 0.066 nan 8.250 nan 0.000 0.446 118 D N 0.035 120.442 120.400 0.013 0.000 2.157 118 D HA -0.217 4.423 4.640 -0.001 0.000 0.191 118 D C 1.715 178.022 176.300 0.013 0.000 1.004 118 D CA 1.751 55.758 54.000 0.011 0.000 0.854 118 D CB -0.217 40.588 40.800 0.009 0.000 0.936 118 D HN 0.321 nan 8.370 nan 0.000 0.446 119 A N 0.443 123.271 122.820 0.014 0.000 1.872 119 A HA -0.147 4.173 4.320 -0.001 0.000 0.214 119 A C 2.088 179.682 177.584 0.018 0.000 1.187 119 A CA 1.643 53.688 52.037 0.014 0.000 0.614 119 A CB -0.411 18.597 19.000 0.014 0.000 0.826 119 A HN 0.162 nan 8.150 nan 0.000 0.442 120 K N -0.681 119.732 120.400 0.022 0.000 2.057 120 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 120 K C 1.907 178.523 176.600 0.026 0.000 1.049 120 K CA 1.472 57.775 56.287 0.027 0.000 0.931 120 K CB -0.301 32.219 32.500 0.033 0.000 0.714 120 K HN 0.303 nan 8.250 nan 0.000 0.440 121 L N 1.237 122.473 121.223 0.022 0.000 2.013 121 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 121 L C 2.267 179.146 176.870 0.015 0.000 1.073 121 L CA 2.227 57.078 54.840 0.019 0.000 0.753 121 L CB -0.830 41.239 42.059 0.017 0.000 0.890 121 L HN 0.257 nan 8.230 nan 0.000 0.432 122 A N -1.040 121.788 122.820 0.013 0.000 1.908 122 A HA -0.243 4.077 4.320 -0.001 0.000 0.218 122 A C 2.262 179.852 177.584 0.010 0.000 1.181 122 A CA 2.158 54.201 52.037 0.010 0.000 0.627 122 A CB -0.971 18.035 19.000 0.009 0.000 0.818 122 A HN 0.470 nan 8.150 nan 0.000 0.445 123 L N -0.402 120.830 121.223 0.016 0.000 2.109 123 L HA 0.007 4.347 4.340 -0.001 0.000 0.207 123 L C 2.228 179.115 176.870 0.028 0.000 1.086 123 L CA 1.312 56.163 54.840 0.020 0.000 0.760 123 L CB -0.300 41.773 42.059 0.025 0.000 0.910 123 L HN 0.434 nan 8.230 nan 0.000 0.437 124 I N -0.668 119.920 120.570 0.030 0.000 2.179 124 I HA -0.344 3.826 4.170 -0.001 0.000 0.242 124 I C 2.363 178.484 176.117 0.007 0.000 1.088 124 I CA 1.412 62.732 61.300 0.035 0.000 1.357 124 I CB -0.351 37.665 38.000 0.027 0.000 1.051 124 I HN 0.222 nan 8.210 nan 0.000 0.409 125 K N 0.153 120.548 120.400 -0.009 0.000 2.057 125 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 125 K C 2.146 178.723 176.600 -0.038 0.000 1.049 125 K CA 1.071 57.337 56.287 -0.035 0.000 0.931 125 K CB -0.158 32.332 32.500 -0.017 0.000 0.714 125 K HN 0.180 nan 8.250 nan 0.000 0.440 126 E N 1.528 121.719 120.200 -0.015 0.000 2.058 126 E HA -0.193 4.157 4.350 -0.001 0.000 0.194 126 E C 1.750 178.332 176.600 -0.030 0.000 0.997 126 E CA 1.598 57.989 56.400 -0.016 0.000 0.801 126 E CB 0.088 29.783 29.700 -0.009 0.000 0.746 126 E HN 0.239 nan 8.360 nan 0.000 0.450 127 K N -0.200 120.192 120.400 -0.013 0.000 2.155 127 K HA -0.000 4.319 4.320 -0.001 0.000 0.203 127 K C 2.343 178.951 176.600 0.013 0.000 1.052 127 K CA 0.760 57.034 56.287 -0.022 0.000 0.948 127 K CB -0.016 32.547 32.500 0.105 0.000 0.728 127 K HN 0.111 nan 8.250 nan 0.000 0.448 128 I N 1.405 121.958 120.570 -0.028 0.000 2.133 128 I HA -0.293 3.877 4.170 -0.001 0.000 0.238 128 I C 2.562 178.444 176.117 -0.391 0.000 1.074 128 I CA 1.192 62.306 61.300 -0.309 0.000 1.342 128 I CB -0.256 37.403 38.000 -0.568 0.000 1.053 128 I HN 0.131 nan 8.210 nan 0.000 0.404 129 K N 1.266 121.543 120.400 -0.205 0.000 2.015 129 K HA -0.269 4.050 4.320 -0.001 0.000 0.216 129 K C 1.601 178.274 176.600 0.121 0.000 1.052 129 K CA 2.661 58.957 56.287 0.015 0.000 0.937 129 K CB -0.201 32.316 32.500 0.028 0.000 0.719 129 K HN 0.376 nan 8.250 nan 0.000 0.446 130 N N -1.254 117.462 118.700 0.027 0.000 2.415 130 N HA 0.011 4.750 4.740 -0.001 0.000 0.174 130 N C 1.731 177.225 175.510 -0.026 0.000 1.048 130 N CA 0.175 53.242 53.050 0.029 0.000 0.895 130 N CB 0.426 38.908 38.487 -0.009 0.000 1.036 130 N HN 0.161 nan 8.380 nan 0.000 0.449 131 R N -0.849 119.581 120.500 -0.117 0.000 2.107 131 R HA 0.135 4.475 4.340 -0.001 0.000 0.195 131 R C 1.165 177.319 176.300 -0.243 0.000 1.214 131 R CA 0.309 56.252 56.100 -0.263 0.000 1.129 131 R CB -0.247 29.750 30.300 -0.505 0.000 1.045 131 R HN 0.031 nan 8.270 nan 0.000 0.489 132 Y N 0.015 120.307 120.300 -0.012 0.000 2.153 132 Y HA -0.031 4.518 4.550 -0.001 0.000 0.289 132 Y C 2.062 178.066 175.900 0.173 0.000 1.127 132 Y CA 1.186 59.325 58.100 0.064 0.000 1.131 132 Y CB -0.435 38.127 38.460 0.170 0.000 0.995 132 Y HN 0.038 nan 8.280 nan 0.000 0.505 133 F N -0.247 119.662 119.950 -0.068 0.000 2.113 133 F HA -0.043 4.483 4.527 -0.001 0.000 0.297 133 F C -0.460 175.073 175.800 -0.445 0.000 1.103 133 F CA 0.377 58.099 58.000 -0.463 0.000 1.248 133 F CB -2.333 35.905 39.000 -1.270 0.000 0.999 133 F HN 0.041 nan 8.300 nan 0.000 0.475 134 P HA -0.161 nan 4.420 nan 0.000 0.216 134 P C 1.538 178.855 177.300 0.029 0.000 1.150 134 P CA 2.271 65.490 63.100 0.199 0.000 0.837 134 P CB -0.182 31.638 31.700 0.199 0.000 0.786 135 A N -2.005 120.756 122.820 -0.098 0.000 2.015 135 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 135 A C 1.673 179.025 177.584 -0.386 0.000 1.163 135 A CA 1.309 53.189 52.037 -0.262 0.000 0.646 135 A CB -1.487 17.280 19.000 -0.387 0.000 0.806 135 A HN 0.109 nan 8.150 nan 0.000 0.448 136 F N -0.927 118.956 119.950 -0.112 0.000 2.619 136 F HA 0.150 4.677 4.527 -0.001 0.000 0.293 136 F C 2.142 177.836 175.800 -0.177 0.000 1.119 136 F CA 0.932 58.807 58.000 -0.208 0.000 1.445 136 F CB -0.159 38.697 39.000 -0.241 0.000 1.119 136 F HN 0.240 nan 8.300 nan 0.000 0.573 137 E N 0.978 121.211 120.200 0.055 0.000 2.106 137 E HA -0.180 4.169 4.350 -0.001 0.000 0.192 137 E C 2.194 178.802 176.600 0.013 0.000 0.984 137 E CA 1.255 57.700 56.400 0.075 0.000 0.806 137 E CB -0.088 29.763 29.700 0.252 0.000 0.750 137 E HN 0.209 nan 8.360 nan 0.000 0.458 138 K N -0.361 120.032 120.400 -0.012 0.000 2.103 138 K HA -0.072 4.247 4.320 -0.001 0.000 0.204 138 K C 1.925 178.458 176.600 -0.113 0.000 1.052 138 K CA 1.150 57.410 56.287 -0.046 0.000 0.945 138 K CB 0.036 32.513 32.500 -0.038 0.000 0.722 138 K HN 0.052 nan 8.250 nan 0.000 0.443 139 V N 1.860 121.686 119.914 -0.147 0.000 2.295 139 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 139 V C 2.303 178.137 176.094 -0.434 0.000 1.049 139 V CA 1.582 63.752 62.300 -0.218 0.000 1.024 139 V CB -0.324 31.346 31.823 -0.254 0.000 0.648 139 V HN 0.316 nan 8.190 nan 0.000 0.447 140 L N -0.347 120.720 121.223 -0.260 0.000 2.093 140 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 140 L C 2.561 179.297 176.870 -0.223 0.000 1.085 140 L CA 1.825 56.538 54.840 -0.213 0.000 0.755 140 L CB -0.557 41.479 42.059 -0.039 0.000 0.904 140 L HN 0.300 nan 8.230 nan 0.000 0.435 141 K N 0.228 120.538 120.400 -0.149 0.000 2.057 141 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 141 K C 2.384 178.924 176.600 -0.099 0.000 1.050 141 K CA 1.529 57.767 56.287 -0.082 0.000 0.935 141 K CB -0.022 32.455 32.500 -0.039 0.000 0.715 141 K HN 0.314 nan 8.250 nan 0.000 0.439 142 S N 0.416 116.018 115.700 -0.163 0.000 2.400 142 S HA -0.196 4.274 4.470 -0.001 0.000 0.232 142 S C 1.705 176.284 174.600 -0.034 0.000 1.025 142 S CA 1.524 59.664 58.200 -0.100 0.000 0.993 142 S CB -0.591 62.551 63.200 -0.096 0.000 0.808 142 S HN 0.700 nan 8.310 nan 0.000 0.478 143 H N -1.664 117.428 119.070 0.036 0.000 2.874 143 H HA 0.544 5.099 4.556 -0.001 0.000 0.264 143 H C 1.615 176.956 175.328 0.022 0.000 1.007 143 H CA -0.187 55.882 56.048 0.035 0.000 1.207 143 H CB -0.612 29.181 29.762 0.051 0.000 1.487 143 H HN 0.422 nan 8.280 nan 0.000 0.505 144 G N 0.488 109.440 108.800 0.253 0.000 2.196 144 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.268 144 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.268 144 G C 0.272 175.278 174.900 0.177 0.000 0.975 144 G CA 0.652 45.850 45.100 0.164 0.000 0.648 144 G HN 0.611 nan 8.290 nan 0.000 0.538 145 Q N -0.259 119.721 119.800 0.299 0.000 2.443 145 Q HA 0.341 4.680 4.340 -0.001 0.000 0.232 145 Q C 0.898 176.879 176.000 -0.032 0.000 1.026 145 Q CA -0.230 55.583 55.803 0.017 0.000 0.924 145 Q CB 0.415 29.012 28.738 -0.235 0.000 1.256 145 Q HN 0.154 nan 8.270 nan 0.000 0.519 146 D N -0.464 119.824 120.400 -0.187 0.000 2.178 146 D HA -0.081 4.559 4.640 -0.001 0.000 0.201 146 D C -0.199 175.720 176.300 -0.634 0.000 0.980 146 D CA 1.543 55.256 54.000 -0.478 0.000 0.842 146 D CB 0.166 40.501 40.800 -0.774 0.000 0.948 146 D HN 0.297 nan 8.370 nan 0.000 0.472 147 Y N -1.136 119.168 120.300 0.007 0.000 2.650 147 Y HA 0.373 4.923 4.550 -0.001 0.000 0.331 147 Y C 1.274 177.218 175.900 0.074 0.000 1.082 147 Y CA -0.911 57.202 58.100 0.021 0.000 1.171 147 Y CB 0.850 39.309 38.460 -0.002 0.000 1.326 147 Y HN -0.364 nan 8.280 nan 0.000 0.513 148 L N 0.089 121.485 121.223 0.289 0.000 2.095 148 L HA 0.077 4.417 4.340 -0.001 0.000 0.204 148 L C -0.432 176.678 176.870 0.400 0.000 1.080 148 L CA 0.866 55.892 54.840 0.310 0.000 0.759 148 L CB 0.026 42.216 42.059 0.218 0.000 0.914 148 L HN 0.309 nan 8.230 nan 0.000 0.439 149 V N -1.462 118.618 119.914 0.277 0.000 2.841 149 V HA 0.569 4.688 4.120 -0.001 0.000 0.310 149 V C 0.602 176.755 176.094 0.099 0.000 1.090 149 V CA -0.378 62.050 62.300 0.214 0.000 0.930 149 V CB 1.313 33.272 31.823 0.228 0.000 1.014 149 V HN 0.342 nan 8.190 nan 0.000 0.425 150 G N 3.434 112.265 108.800 0.052 0.000 2.168 150 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.257 150 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.257 150 G C 0.653 175.560 174.900 0.011 0.000 0.997 150 G CA 0.690 45.804 45.100 0.023 0.000 0.708 150 G HN 1.364 nan 8.290 nan 0.000 0.520 151 N N -1.143 117.558 118.700 0.001 0.000 2.686 151 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 151 N C 0.548 176.137 175.510 0.132 0.000 1.082 151 N CA 2.339 55.426 53.050 0.061 0.000 0.725 151 N CB -0.787 37.702 38.487 0.004 0.000 1.009 151 N HN 1.254 nan 8.380 nan 0.000 0.545 152 K N -1.944 118.477 120.400 0.035 0.000 2.466 152 K HA 0.572 4.891 4.320 -0.001 0.000 0.260 152 K C -0.343 175.933 176.600 -0.540 0.000 1.011 152 K CA -1.232 54.945 56.287 -0.183 0.000 0.871 152 K CB 0.881 33.307 32.500 -0.123 0.000 1.404 152 K HN -0.057 nan 8.250 nan 0.000 0.450 153 L N 1.872 122.554 121.223 -0.902 0.000 2.525 153 L HA 0.192 4.532 4.340 -0.001 0.000 0.278 153 L C -0.438 176.245 176.870 -0.312 0.000 1.218 153 L CA 1.270 55.636 54.840 -0.791 0.000 0.878 153 L CB 0.571 42.285 42.059 -0.575 0.000 1.127 153 L HN 0.908 nan 8.230 nan 0.000 0.492 154 S N 3.928 119.516 115.700 -0.186 0.000 2.685 154 S HA 0.544 5.013 4.470 -0.001 0.000 0.282 154 S C 0.690 175.219 174.600 -0.118 0.000 1.159 154 S CA -0.354 57.788 58.200 -0.097 0.000 0.833 154 S CB 1.234 64.423 63.200 -0.018 0.000 1.151 154 S HN 0.791 nan 8.310 nan 0.000 0.485 155 R N 0.177 120.586 120.500 -0.151 0.000 2.193 155 R HA 0.089 4.429 4.340 -0.001 0.000 0.229 155 R C 1.931 178.080 176.300 -0.252 0.000 1.110 155 R CA 1.323 57.252 56.100 -0.285 0.000 0.988 155 R CB -1.024 29.081 30.300 -0.325 0.000 0.871 155 R HN 0.634 nan 8.270 nan 0.000 0.458 156 A N 1.999 124.783 122.820 -0.059 0.000 1.933 156 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 156 A C 1.436 178.987 177.584 -0.055 0.000 1.175 156 A CA 1.709 53.767 52.037 0.036 0.000 0.628 156 A CB -0.321 18.794 19.000 0.190 0.000 0.814 156 A HN 0.386 nan 8.150 nan 0.000 0.444 157 D N 0.185 120.557 120.400 -0.048 0.000 2.123 157 D HA -0.101 4.539 4.640 -0.001 0.000 0.200 157 D C 1.931 178.174 176.300 -0.096 0.000 0.976 157 D CA 0.985 54.961 54.000 -0.040 0.000 0.831 157 D CB -0.296 40.546 40.800 0.070 0.000 0.974 157 D HN 0.363 nan 8.370 nan 0.000 0.469 158 I N 1.277 121.760 120.570 -0.146 0.000 2.202 158 I HA -0.196 3.974 4.170 -0.001 0.000 0.242 158 I C 2.299 178.269 176.117 -0.245 0.000 1.091 158 I CA 1.253 62.466 61.300 -0.146 0.000 1.368 158 I CB -1.333 36.558 38.000 -0.182 0.000 1.058 158 I HN 0.101 nan 8.210 nan 0.000 0.410 159 H N 0.330 119.293 119.070 -0.179 0.000 2.421 159 H HA -0.105 4.450 4.556 -0.001 0.000 0.298 159 H C 2.117 177.238 175.328 -0.346 0.000 1.087 159 H CA 1.086 56.979 56.048 -0.259 0.000 1.330 159 H CB -0.323 29.334 29.762 -0.174 0.000 1.388 159 H HN 0.200 nan 8.280 nan 0.000 0.526 160 L N 0.354 121.444 121.223 -0.221 0.000 2.023 160 L HA -0.081 4.259 4.340 -0.001 0.000 0.205 160 L C 2.395 179.051 176.870 -0.356 0.000 1.073 160 L CA 1.109 55.730 54.840 -0.365 0.000 0.745 160 L CB -0.837 40.933 42.059 -0.481 0.000 0.900 160 L HN -0.052 nan 8.230 nan 0.000 0.435 161 V N 0.246 119.987 119.914 -0.287 0.000 2.287 161 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 161 V C 2.619 178.503 176.094 -0.351 0.000 1.053 161 V CA 2.072 64.247 62.300 -0.209 0.000 1.027 161 V CB -0.763 31.057 31.823 -0.005 0.000 0.646 161 V HN 0.651 nan 8.190 nan 0.000 0.447 162 E N -0.237 119.474 120.200 -0.816 0.000 2.108 162 E HA -0.330 4.020 4.350 -0.001 0.000 0.203 162 E C 2.173 178.150 176.600 -1.037 0.000 1.022 162 E CA 2.190 57.722 56.400 -1.447 0.000 0.823 162 E CB -0.215 28.456 29.700 -1.714 0.000 0.744 162 E HN 0.439 nan 8.360 nan 0.000 0.456 163 L N 0.819 121.652 121.223 -0.649 0.000 2.046 163 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 163 L C 2.292 179.033 176.870 -0.215 0.000 1.077 163 L CA 1.439 56.040 54.840 -0.397 0.000 0.747 163 L CB -0.396 41.544 42.059 -0.198 0.000 0.896 163 L HN 0.239 nan 8.230 nan 0.000 0.432 164 L N -1.855 119.242 121.223 -0.211 0.000 2.079 164 L HA -0.285 4.054 4.340 -0.001 0.000 0.210 164 L C 2.387 179.182 176.870 -0.126 0.000 1.081 164 L CA 1.411 56.169 54.840 -0.136 0.000 0.752 164 L CB -0.735 41.166 42.059 -0.265 0.000 0.896 164 L HN 0.283 nan 8.230 nan 0.000 0.433 165 Y N -1.618 118.582 120.300 -0.167 0.000 2.293 165 Y HA -0.232 4.318 4.550 -0.001 0.000 0.291 165 Y C 2.361 178.323 175.900 0.104 0.000 1.137 165 Y CA 1.272 59.350 58.100 -0.037 0.000 1.202 165 Y CB -0.240 38.209 38.460 -0.017 0.000 0.990 165 Y HN 0.088 nan 8.280 nan 0.000 0.537 166 Y N -1.824 118.567 120.300 0.151 0.000 2.337 166 Y HA -0.123 4.426 4.550 -0.001 0.000 0.293 166 Y C 2.439 178.384 175.900 0.075 0.000 1.123 166 Y CA 0.067 58.226 58.100 0.099 0.000 1.201 166 Y CB -1.273 37.219 38.460 0.053 0.000 1.011 166 Y HN -0.118 nan 8.280 nan 0.000 0.545 167 V N 0.230 120.271 119.914 0.212 0.000 2.407 167 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 167 V C 2.320 178.489 176.094 0.124 0.000 1.055 167 V CA 2.174 64.565 62.300 0.151 0.000 1.049 167 V CB -0.487 31.462 31.823 0.210 0.000 0.662 167 V HN 0.370 nan 8.190 nan 0.000 0.455 168 E N -0.048 120.222 120.200 0.115 0.000 2.107 168 E HA -0.221 4.129 4.350 -0.001 0.000 0.191 168 E C 2.176 178.839 176.600 0.104 0.000 0.982 168 E CA 1.133 57.585 56.400 0.087 0.000 0.809 168 E CB 0.027 29.749 29.700 0.038 0.000 0.756 168 E HN 0.718 nan 8.360 nan 0.000 0.459 169 E N 0.598 120.882 120.200 0.141 0.000 2.077 169 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 169 E C 2.172 178.823 176.600 0.085 0.000 0.989 169 E CA 0.874 57.346 56.400 0.119 0.000 0.800 169 E CB -0.042 29.742 29.700 0.141 0.000 0.746 169 E HN 0.271 nan 8.360 nan 0.000 0.452 170 L N 0.364 121.640 121.223 0.088 0.000 2.005 170 L HA -0.100 4.240 4.340 -0.001 0.000 0.207 170 L C 0.177 177.076 176.870 0.049 0.000 1.072 170 L CA 1.042 55.919 54.840 0.061 0.000 0.744 170 L CB 0.550 42.646 42.059 0.062 0.000 0.895 170 L HN 0.085 nan 8.230 nan 0.000 0.433 171 D N -2.087 118.345 120.400 0.053 0.000 2.688 171 D HA 0.049 4.688 4.640 -0.001 0.000 0.210 171 D C 0.336 176.671 176.300 0.059 0.000 1.333 171 D CA 0.276 54.303 54.000 0.046 0.000 0.920 171 D CB 1.365 42.184 40.800 0.032 0.000 1.554 171 D HN 0.105 nan 8.370 nan 0.000 0.579 172 S N 1.509 117.242 115.700 0.056 0.000 2.561 172 S HA -0.074 4.396 4.470 -0.001 0.000 0.225 172 S C 1.561 176.202 174.600 0.068 0.000 0.977 172 S CA 0.904 59.140 58.200 0.059 0.000 0.926 172 S CB -0.219 63.009 63.200 0.047 0.000 0.769 172 S HN 0.385 nan 8.310 nan 0.000 0.533 173 S N 1.069 116.809 115.700 0.066 0.000 2.558 173 S HA 0.241 4.711 4.470 -0.001 0.000 0.217 173 S C 1.578 176.242 174.600 0.108 0.000 0.975 173 S CA -0.139 58.102 58.200 0.070 0.000 0.912 173 S CB -0.625 62.604 63.200 0.048 0.000 0.776 173 S HN 0.531 nan 8.310 nan 0.000 0.526 174 L N 0.734 122.037 121.223 0.134 0.000 2.044 174 L HA 0.181 4.521 4.340 -0.001 0.000 0.205 174 L C 2.541 179.665 176.870 0.424 0.000 1.075 174 L CA 1.208 56.161 54.840 0.188 0.000 0.747 174 L CB -0.493 41.599 42.059 0.055 0.000 0.903 174 L HN 0.319 nan 8.230 nan 0.000 0.435 175 I N 0.262 121.097 120.570 0.443 0.000 2.700 175 I HA -0.262 3.908 4.170 -0.001 0.000 0.261 175 I C 2.564 178.908 176.117 0.378 0.000 1.219 175 I CA 1.063 62.659 61.300 0.493 0.000 1.463 175 I CB 0.087 38.215 38.000 0.213 0.000 1.092 175 I HN 0.380 nan 8.210 nan 0.000 0.452 176 S N -0.850 114.987 115.700 0.228 0.000 2.383 176 S HA -0.194 4.275 4.470 -0.001 0.000 0.229 176 S C 1.970 176.577 174.600 0.012 0.000 1.030 176 S CA 1.605 59.862 58.200 0.096 0.000 1.002 176 S CB -0.544 62.690 63.200 0.055 0.000 0.829 176 S HN 0.416 nan 8.310 nan 0.000 0.467 177 S N 0.485 116.130 115.700 -0.092 0.000 2.561 177 S HA 0.306 4.776 4.470 -0.001 0.000 0.225 177 S C -0.427 173.830 174.600 -0.572 0.000 0.977 177 S CA 0.076 58.023 58.200 -0.421 0.000 0.926 177 S CB -0.305 62.481 63.200 -0.690 0.000 0.769 177 S HN 0.574 nan 8.310 nan 0.000 0.533 178 F N 1.537 121.515 119.950 0.047 0.000 2.366 178 F HA 0.372 4.899 4.527 -0.001 0.000 0.357 178 F C -1.749 174.032 175.800 -0.032 0.000 1.107 178 F CA -2.343 55.664 58.000 0.012 0.000 1.208 178 F CB 1.108 40.116 39.000 0.013 0.000 1.464 178 F HN -0.037 nan 8.300 nan 0.000 0.501 179 P HA -0.197 nan 4.420 nan 0.000 0.216 179 P C 1.688 178.998 177.300 0.018 0.000 1.153 179 P CA 1.523 64.640 63.100 0.029 0.000 0.858 179 P CB 0.410 32.112 31.700 0.003 0.000 0.789 180 L N -1.472 119.767 121.223 0.026 0.000 2.275 180 L HA -0.098 4.242 4.340 -0.001 0.000 0.215 180 L C 2.651 179.493 176.870 -0.048 0.000 1.119 180 L CA 0.887 55.722 54.840 -0.008 0.000 0.790 180 L CB -0.863 41.196 42.059 -0.000 0.000 0.919 180 L HN -0.075 nan 8.230 nan 0.000 0.443 181 L N -0.442 120.744 121.223 -0.061 0.000 2.109 181 L HA -0.153 4.187 4.340 -0.001 0.000 0.207 181 L C 2.476 179.263 176.870 -0.139 0.000 1.086 181 L CA 1.183 55.920 54.840 -0.171 0.000 0.760 181 L CB -0.432 41.430 42.059 -0.328 0.000 0.910 181 L HN 0.205 nan 8.230 nan 0.000 0.437 182 K N 0.529 120.884 120.400 -0.075 0.000 2.062 182 K HA -0.053 4.267 4.320 -0.001 0.000 0.205 182 K C 2.284 178.851 176.600 -0.054 0.000 1.051 182 K CA 1.304 57.554 56.287 -0.062 0.000 0.941 182 K CB -0.256 32.228 32.500 -0.025 0.000 0.719 182 K HN 0.230 nan 8.250 nan 0.000 0.440 183 A N 1.185 123.978 122.820 -0.045 0.000 1.929 183 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 183 A C 2.108 179.659 177.584 -0.054 0.000 1.176 183 A CA 0.922 52.934 52.037 -0.042 0.000 0.628 183 A CB -0.494 18.482 19.000 -0.041 0.000 0.816 183 A HN 0.220 nan 8.150 nan 0.000 0.444 184 L N 0.304 121.485 121.223 -0.071 0.000 1.989 184 L HA -0.176 4.164 4.340 -0.001 0.000 0.211 184 L C 2.345 179.191 176.870 -0.039 0.000 1.071 184 L CA 2.768 57.565 54.840 -0.073 0.000 0.749 184 L CB -0.573 41.430 42.059 -0.093 0.000 0.890 184 L HN 0.467 nan 8.230 nan 0.000 0.431 185 K N -1.486 118.874 120.400 -0.066 0.000 2.113 185 K HA -0.204 4.115 4.320 -0.001 0.000 0.208 185 K C 1.792 178.411 176.600 0.032 0.000 1.047 185 K CA 2.106 58.367 56.287 -0.043 0.000 0.928 185 K CB -0.238 32.175 32.500 -0.146 0.000 0.716 185 K HN 0.484 nan 8.250 nan 0.000 0.446 186 T N 0.541 115.101 114.554 0.009 0.000 2.701 186 T HA -0.072 4.277 4.350 -0.001 0.000 0.263 186 T C 1.835 176.567 174.700 0.054 0.000 1.040 186 T CA 1.205 63.327 62.100 0.036 0.000 1.147 186 T CB -0.183 68.692 68.868 0.012 0.000 0.865 186 T HN 0.311 nan 8.240 nan 0.000 0.426 187 R N 0.425 120.944 120.500 0.031 0.000 2.080 187 R HA -0.058 4.281 4.340 -0.001 0.000 0.236 187 R C 2.435 178.795 176.300 0.099 0.000 1.137 187 R CA 1.324 57.450 56.100 0.044 0.000 0.943 187 R CB -0.481 29.814 30.300 -0.008 0.000 0.846 187 R HN 0.303 nan 8.270 nan 0.000 0.431 188 I N 0.693 121.336 120.570 0.122 0.000 2.252 188 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 188 I C 2.173 178.389 176.117 0.166 0.000 1.102 188 I CA 1.382 62.777 61.300 0.159 0.000 1.385 188 I CB -1.228 36.872 38.000 0.167 0.000 1.064 188 I HN 0.078 nan 8.210 nan 0.000 0.414 189 S N 1.478 117.294 115.700 0.194 0.000 2.400 189 S HA -0.151 4.319 4.470 -0.001 0.000 0.232 189 S C 1.655 176.324 174.600 0.115 0.000 1.025 189 S CA 1.152 59.470 58.200 0.197 0.000 0.993 189 S CB -0.342 63.019 63.200 0.268 0.000 0.808 189 S HN 0.481 nan 8.310 nan 0.000 0.478 190 N N 1.075 119.831 118.700 0.095 0.000 2.459 190 N HA 0.099 4.839 4.740 -0.001 0.000 0.181 190 N C 0.184 175.727 175.510 0.054 0.000 1.046 190 N CA 0.232 53.321 53.050 0.064 0.000 0.904 190 N CB -0.366 38.153 38.487 0.054 0.000 0.964 190 N HN 0.396 nan 8.380 nan 0.000 0.444 191 L N 2.386 123.648 121.223 0.065 0.000 2.534 191 L HA 0.019 4.359 4.340 -0.001 0.000 0.271 191 L C -0.988 175.894 176.870 0.021 0.000 1.178 191 L CA -1.107 53.760 54.840 0.046 0.000 0.907 191 L CB 0.453 42.542 42.059 0.050 0.000 1.164 191 L HN -0.093 nan 8.230 nan 0.000 0.482 192 P HA -0.260 nan 4.420 nan 0.000 0.220 192 P C 1.489 178.779 177.300 -0.017 0.000 1.155 192 P CA 1.970 65.067 63.100 -0.005 0.000 0.880 192 P CB -0.045 31.649 31.700 -0.010 0.000 0.790 193 T N -3.069 111.468 114.554 -0.028 0.000 2.737 193 T HA -0.092 4.258 4.350 -0.001 0.000 0.265 193 T C 1.831 176.508 174.700 -0.039 0.000 1.038 193 T CA 1.398 63.469 62.100 -0.049 0.000 1.144 193 T CB -1.461 67.358 68.868 -0.082 0.000 0.866 193 T HN -0.082 nan 8.240 nan 0.000 0.434 194 V N 1.862 121.758 119.914 -0.031 0.000 2.427 194 V HA -0.101 4.019 4.120 -0.001 0.000 0.248 194 V C 2.756 178.839 176.094 -0.018 0.000 1.051 194 V CA 1.626 63.909 62.300 -0.028 0.000 1.048 194 V CB -0.739 31.110 31.823 0.043 0.000 0.666 194 V HN 0.474 nan 8.190 nan 0.000 0.456 195 K N 0.687 121.085 120.400 -0.002 0.000 2.009 195 K HA -0.281 4.039 4.320 -0.001 0.000 0.210 195 K C 2.318 178.897 176.600 -0.034 0.000 1.049 195 K CA 2.172 58.454 56.287 -0.009 0.000 0.929 195 K CB -0.191 32.312 32.500 0.004 0.000 0.714 195 K HN 0.411 nan 8.250 nan 0.000 0.440 196 K N -0.115 120.270 120.400 -0.025 0.000 1.991 196 K HA -0.214 4.106 4.320 -0.001 0.000 0.212 196 K C 2.077 178.651 176.600 -0.044 0.000 1.049 196 K CA 1.853 58.120 56.287 -0.033 0.000 0.932 196 K CB -0.408 32.077 32.500 -0.025 0.000 0.717 196 K HN 0.128 nan 8.250 nan 0.000 0.441 197 F N 1.674 121.497 119.950 -0.212 0.000 2.154 197 F HA -0.166 4.360 4.527 -0.001 0.000 0.301 197 F C 1.668 177.272 175.800 -0.326 0.000 1.087 197 F CA 1.433 59.256 58.000 -0.294 0.000 1.274 197 F CB -0.119 38.632 39.000 -0.415 0.000 1.009 197 F HN 0.041 nan 8.300 nan 0.000 0.485 198 L N -0.438 120.590 121.223 -0.325 0.000 2.465 198 L HA -0.072 4.267 4.340 -0.001 0.000 0.224 198 L C 0.978 177.698 176.870 -0.249 0.000 1.145 198 L CA 0.303 54.925 54.840 -0.364 0.000 0.834 198 L CB -0.532 41.382 42.059 -0.243 0.000 0.944 198 L HN 0.165 nan 8.230 nan 0.000 0.451 199 Q N -0.153 119.533 119.800 -0.190 0.000 2.317 199 Q HA 0.212 4.551 4.340 -0.001 0.000 0.229 199 Q C -2.039 173.865 176.000 -0.159 0.000 0.984 199 Q CA -1.896 53.826 55.803 -0.134 0.000 0.911 199 Q CB 0.329 29.013 28.738 -0.090 0.000 1.217 199 Q HN -0.051 nan 8.270 nan 0.000 0.501 200 P HA -0.009 nan 4.420 nan 0.000 0.272 200 P C 0.346 177.581 177.300 -0.107 0.000 1.254 200 P CA 0.554 63.588 63.100 -0.110 0.000 0.795 200 P CB 0.281 31.937 31.700 -0.073 0.000 1.022 201 G N -0.947 107.797 108.800 -0.094 0.000 2.245 201 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.264 201 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.264 201 G C 0.530 175.378 174.900 -0.086 0.000 0.985 201 G CA 0.625 45.680 45.100 -0.075 0.000 0.625 201 G HN 0.891 nan 8.290 nan 0.000 0.536 202 S N 0.391 116.011 115.700 -0.134 0.000 2.641 202 S HA 0.625 5.095 4.470 -0.001 0.000 0.261 202 S C -0.762 173.767 174.600 -0.118 0.000 1.257 202 S CA -0.211 57.901 58.200 -0.148 0.000 0.983 202 S CB 1.610 64.657 63.200 -0.255 0.000 0.990 202 S HN 0.031 nan 8.310 nan 0.000 0.572 203 P HA 0.154 nan 4.420 nan 0.000 0.241 203 P C 0.267 177.636 177.300 0.115 0.000 1.191 203 P CA 0.045 63.223 63.100 0.129 0.000 0.771 203 P CB -0.051 31.815 31.700 0.277 0.000 0.929 204 R N 1.485 121.822 120.500 -0.273 0.000 2.583 204 R HA 0.030 4.369 4.340 -0.001 0.000 0.274 204 R C 0.088 176.316 176.300 -0.120 0.000 0.998 204 R CA 0.512 56.367 56.100 -0.409 0.000 1.081 204 R CB 0.231 29.855 30.300 -1.128 0.000 0.940 204 R HN -0.142 nan 8.270 nan 0.000 0.413 205 K N 5.188 125.603 120.400 0.026 0.000 2.156 205 K HA 0.446 4.766 4.320 -0.001 0.000 0.250 205 K C -2.279 174.312 176.600 -0.014 0.000 0.955 205 K CA -2.119 54.176 56.287 0.013 0.000 0.855 205 K CB 1.435 33.970 32.500 0.059 0.000 1.101 205 K HN 0.539 nan 8.250 nan 0.000 0.434 206 P HA 0.269 nan 4.420 nan 0.000 0.274 206 P C -2.553 174.697 177.300 -0.084 0.000 1.246 206 P CA -1.478 61.584 63.100 -0.063 0.000 0.795 206 P CB -0.498 31.153 31.700 -0.082 0.000 1.006 207 P HA 0.084 nan 4.420 nan 0.000 0.266 207 P C -2.089 175.149 177.300 -0.104 0.000 1.193 207 P CA -0.651 62.407 63.100 -0.070 0.000 0.770 207 P CB -1.262 30.424 31.700 -0.023 0.000 0.836 208 P HA 0.072 nan 4.420 nan 0.000 0.274 208 P C -0.666 176.637 177.300 0.006 0.000 1.291 208 P CA -0.071 63.008 63.100 -0.035 0.000 0.815 208 P CB 0.030 31.801 31.700 0.118 0.000 0.897 209 D N 2.020 122.424 120.400 0.007 0.000 2.398 209 D HA 0.017 4.657 4.640 -0.001 0.000 0.247 209 D C 1.133 177.436 176.300 0.006 0.000 1.227 209 D CA -0.400 53.601 54.000 0.002 0.000 0.980 209 D CB 0.563 41.361 40.800 -0.004 0.000 1.106 209 D HN 0.193 nan 8.370 nan 0.000 0.493 210 E N -0.413 119.774 120.200 -0.023 0.000 2.268 210 E HA -0.055 4.294 4.350 -0.001 0.000 0.195 210 E C 2.041 178.617 176.600 -0.040 0.000 0.995 210 E CA 0.247 56.617 56.400 -0.049 0.000 0.836 210 E CB -0.155 29.516 29.700 -0.048 0.000 0.763 210 E HN 0.532 nan 8.360 nan 0.000 0.491 211 I N 0.401 120.965 120.570 -0.010 0.000 2.286 211 I HA -0.301 3.868 4.170 -0.001 0.000 0.248 211 I C 2.353 178.477 176.117 0.012 0.000 1.115 211 I CA 1.000 62.299 61.300 -0.002 0.000 1.392 211 I CB -0.162 37.843 38.000 0.009 0.000 1.065 211 I HN 0.069 nan 8.210 nan 0.000 0.418 212 Y N 0.895 121.134 120.300 -0.102 0.000 2.163 212 Y HA -0.187 4.362 4.550 -0.001 0.000 0.288 212 Y C 2.341 178.135 175.900 -0.177 0.000 1.136 212 Y CA 1.497 59.523 58.100 -0.124 0.000 1.147 212 Y CB -0.394 38.008 38.460 -0.098 0.000 0.987 212 Y HN -0.118 nan 8.280 nan 0.000 0.509 213 V N 1.699 121.456 119.914 -0.261 0.000 2.626 213 V HA -0.240 3.880 4.120 -0.001 0.000 0.252 213 V C 2.243 178.161 176.094 -0.292 0.000 1.067 213 V CA 2.153 64.169 62.300 -0.474 0.000 1.081 213 V CB -0.793 30.690 31.823 -0.567 0.000 0.686 213 V HN 0.488 nan 8.190 nan 0.000 0.468 214 R N -0.545 119.860 120.500 -0.159 0.000 2.280 214 R HA 0.026 4.365 4.340 -0.001 0.000 0.195 214 R C 1.756 178.009 176.300 -0.078 0.000 0.935 214 R CA 1.034 57.105 56.100 -0.047 0.000 1.033 214 R CB -0.394 29.889 30.300 -0.029 0.000 0.964 214 R HN 0.343 nan 8.270 nan 0.000 0.489 215 T N 0.432 114.879 114.554 -0.179 0.000 2.937 215 T HA 0.034 4.384 4.350 -0.001 0.000 0.260 215 T C 1.792 176.299 174.700 -0.322 0.000 1.051 215 T CA 1.020 63.004 62.100 -0.194 0.000 1.141 215 T CB 0.095 68.857 68.868 -0.176 0.000 0.879 215 T HN 0.012 nan 8.240 nan 0.000 0.459 216 V N 0.470 120.036 119.914 -0.580 0.000 2.343 216 V HA -0.175 3.944 4.120 -0.001 0.000 0.247 216 V C 1.984 177.815 176.094 -0.439 0.000 1.051 216 V CA 1.605 63.419 62.300 -0.810 0.000 1.036 216 V CB -0.718 30.511 31.823 -0.990 0.000 0.654 216 V HN 0.575 nan 8.190 nan 0.000 0.451 217 Y N 0.370 120.541 120.300 -0.214 0.000 2.242 217 Y HA -0.217 4.332 4.550 -0.001 0.000 0.291 217 Y C 2.545 178.460 175.900 0.024 0.000 1.137 217 Y CA 1.631 59.687 58.100 -0.074 0.000 1.181 217 Y CB -0.320 38.108 38.460 -0.053 0.000 0.989 217 Y HN 0.301 nan 8.280 nan 0.000 0.527 218 N N 0.434 119.212 118.700 0.129 0.000 2.091 218 N HA -0.235 4.504 4.740 -0.001 0.000 0.193 218 N C 1.498 177.084 175.510 0.126 0.000 1.021 218 N CA 1.892 54.998 53.050 0.095 0.000 0.862 218 N CB -0.362 38.146 38.487 0.036 0.000 1.018 218 N HN 0.266 nan 8.380 nan 0.000 0.429 219 I N -0.906 119.753 120.570 0.149 0.000 2.252 219 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 219 I C 0.650 176.916 176.117 0.248 0.000 1.102 219 I CA 0.635 62.058 61.300 0.206 0.000 1.385 219 I CB -0.188 37.982 38.000 0.283 0.000 1.064 219 I HN -0.004 nan 8.210 nan 0.000 0.414 220 F N 0.000 119.995 119.950 0.075 0.000 2.286 220 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 220 F CA 0.000 58.063 58.000 0.105 0.000 1.383 220 F CB 0.000 39.090 39.000 0.149 0.000 1.145 220 F HN 0.000 nan 8.300 nan 0.000 0.574