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 3huz_1_C DATA FIRST_RESID 9 DATA SEQUENCE RALLEKVDPN KVYTIDEAAR LVKELATAKF DETVEVHAKL GIDPRRSDQN DATA SEQUENCE VRGTVSLPHG LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW DATA SEQUENCE MDFDAVVATP DVMGAVGSKL GRILGPRGLL PNPKAGTVGF NIGEIIREIK DATA SEQUENCE AGRIEFRNDK TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT DATA SEQUENCE FXRSVYVTTT MGPSVRINPH S 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.295 176.300 -0.008 0.000 0.893 9 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 9 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 10 A N 1.059 123.874 122.820 -0.009 0.000 2.021 10 A HA 0.559 4.879 4.320 -0.000 0.000 0.216 10 A C 2.642 180.217 177.584 -0.014 0.000 1.163 10 A CA 2.180 54.211 52.037 -0.009 0.000 0.676 10 A CB -0.543 18.452 19.000 -0.009 0.000 0.818 10 A HN 1.482 nan 8.150 nan 0.000 0.453 11 L N -0.799 120.412 121.223 -0.019 0.000 2.023 11 L HA 0.271 4.611 4.340 -0.000 0.000 0.205 11 L C 2.984 179.840 176.870 -0.024 0.000 1.073 11 L CA 2.166 56.989 54.840 -0.028 0.000 0.745 11 L CB -2.097 39.942 42.059 -0.033 0.000 0.900 11 L HN 0.780 nan 8.230 nan 0.000 0.435 12 L N -0.268 120.945 121.223 -0.018 0.000 2.447 12 L HA 0.225 4.565 4.340 -0.000 0.000 0.225 12 L C 2.401 179.270 176.870 -0.002 0.000 1.148 12 L CA 2.805 57.639 54.840 -0.011 0.000 0.808 12 L CB -2.252 39.802 42.059 -0.009 0.000 0.928 12 L HN 0.871 nan 8.230 nan 0.000 0.448 13 E N -0.603 119.596 120.200 -0.002 0.000 2.476 13 E HA 0.338 4.688 4.350 -0.000 0.000 0.199 13 E C 2.097 178.703 176.600 0.009 0.000 1.021 13 E CA 1.234 57.637 56.400 0.006 0.000 0.907 13 E CB -0.469 29.233 29.700 0.004 0.000 0.974 13 E HN 0.870 nan 8.360 nan 0.000 0.489 14 K N 0.210 120.608 120.400 -0.003 0.000 2.035 14 K HA 0.429 4.749 4.320 -0.000 0.000 0.213 14 K C 1.412 178.015 176.600 0.005 0.000 1.027 14 K CA 1.044 57.326 56.287 -0.009 0.000 0.950 14 K CB -0.905 31.572 32.500 -0.039 0.000 0.790 14 K HN 0.294 nan 8.250 nan 0.000 0.448 15 V N 2.200 122.094 119.914 -0.034 0.000 2.775 15 V HA 0.234 4.354 4.120 -0.000 0.000 0.299 15 V C -0.407 175.757 176.094 0.116 0.000 1.062 15 V CA -0.374 61.915 62.300 -0.018 0.000 1.063 15 V CB 1.350 33.056 31.823 -0.195 0.000 0.994 15 V HN 0.684 nan 8.190 nan 0.000 0.483 16 D N 5.303 125.878 120.400 0.292 0.000 2.359 16 D HA 0.315 4.955 4.640 -0.000 0.000 0.230 16 D C -1.503 174.922 176.300 0.209 0.000 1.118 16 D CA -2.025 52.095 54.000 0.201 0.000 0.844 16 D CB 1.630 42.525 40.800 0.158 0.000 1.059 16 D HN 0.269 nan 8.370 nan 0.000 0.493 17 P HA -0.009 nan 4.420 nan 0.000 0.251 17 P C -0.188 177.162 177.300 0.083 0.000 1.251 17 P CA 0.376 63.541 63.100 0.108 0.000 0.763 17 P CB 0.342 32.082 31.700 0.067 0.000 1.067 18 N N -0.550 118.190 118.700 0.067 0.000 2.159 18 N HA 0.069 4.809 4.740 -0.000 0.000 0.217 18 N C 0.293 175.796 175.510 -0.011 0.000 1.223 18 N CA -0.052 53.012 53.050 0.023 0.000 0.896 18 N CB 1.200 39.693 38.487 0.010 0.000 1.064 18 N HN 0.242 nan 8.380 nan 0.000 0.518 19 K N 1.264 121.664 120.400 -0.001 0.000 2.182 19 K HA 0.530 4.850 4.320 -0.000 0.000 0.262 19 K C -0.592 175.879 176.600 -0.214 0.000 0.957 19 K CA -0.325 55.853 56.287 -0.183 0.000 0.842 19 K CB 1.633 33.908 32.500 -0.376 0.000 1.099 19 K HN -0.165 nan 8.250 nan 0.000 0.438 20 V N 5.319 125.058 119.914 -0.292 0.000 2.318 20 V HA 0.312 4.432 4.120 -0.000 0.000 0.271 20 V C -0.953 174.975 176.094 -0.275 0.000 1.030 20 V CA -0.505 61.691 62.300 -0.172 0.000 0.844 20 V CB -0.152 nan 31.823 nan 0.000 1.015 20 V HN 0.646 nan 8.190 nan 0.000 0.460 21 Y N 3.210 123.503 120.300 -0.012 0.000 2.340 21 Y HA 0.645 5.195 4.550 -0.000 0.000 0.327 21 Y C 1.292 177.191 175.900 -0.001 0.000 1.321 21 Y CA 0.165 58.264 58.100 -0.002 0.000 1.433 21 Y CB 1.388 39.852 38.460 0.007 0.000 1.373 21 Y HN 0.712 nan 8.280 nan 0.000 0.538 22 T N -3.010 111.642 114.554 0.164 0.000 2.905 22 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 22 T C 0.586 175.345 174.700 0.099 0.000 1.031 22 T CA -0.734 61.425 62.100 0.099 0.000 1.002 22 T CB 0.737 69.645 68.868 0.068 0.000 1.200 22 T HN 0.551 nan 8.240 nan 0.000 0.560 23 I N 0.711 121.327 120.570 0.077 0.000 3.291 23 I HA -0.013 4.157 4.170 -0.000 0.000 0.279 23 I C 1.203 177.357 176.117 0.062 0.000 1.294 23 I CA 0.555 61.894 61.300 0.066 0.000 1.428 23 I CB -0.322 37.719 38.000 0.068 0.000 1.070 23 I HN 0.633 nan 8.210 nan 0.000 0.478 24 D N 0.965 121.405 120.400 0.066 0.000 2.214 24 D HA -0.086 4.554 4.640 -0.000 0.000 0.217 24 D C 1.836 178.174 176.300 0.064 0.000 0.973 24 D CA 0.829 54.865 54.000 0.059 0.000 0.880 24 D CB -0.236 40.596 40.800 0.054 0.000 1.031 24 D HN 0.310 nan 8.370 nan 0.000 0.468 25 E N 1.460 121.712 120.200 0.087 0.000 2.023 25 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 25 E C 2.178 178.828 176.600 0.083 0.000 1.003 25 E CA 1.048 57.516 56.400 0.114 0.000 0.809 25 E CB -0.137 29.691 29.700 0.214 0.000 0.755 25 E HN 0.149 nan 8.360 nan 0.000 0.449 26 A N 1.812 124.680 122.820 0.081 0.000 1.893 26 A HA -0.380 3.940 4.320 -0.000 0.000 0.222 26 A C 2.466 180.048 177.584 -0.004 0.000 1.309 26 A CA 3.008 55.057 52.037 0.021 0.000 0.681 26 A CB -1.455 17.562 19.000 0.028 0.000 0.842 26 A HN 0.393 nan 8.150 nan 0.000 0.468 27 A N -1.249 121.576 122.820 0.010 0.000 1.929 27 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 27 A C 2.463 180.046 177.584 -0.002 0.000 1.211 27 A CA 4.347 56.385 52.037 0.002 0.000 0.657 27 A CB -1.296 17.716 19.000 0.020 0.000 0.827 27 A HN 1.168 nan 8.150 nan 0.000 0.462 28 R N -1.053 119.452 120.500 0.009 0.000 2.060 28 R HA 0.113 4.453 4.340 -0.000 0.000 0.225 28 R C 2.230 178.523 176.300 -0.013 0.000 1.155 28 R CA 1.745 57.849 56.100 0.006 0.000 0.930 28 R CB -1.641 nan 30.300 nan 0.000 0.829 28 R HN 0.793 nan 8.270 nan 0.000 0.433 29 L N 0.643 121.853 121.223 -0.021 0.000 2.051 29 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 29 L C 2.454 179.274 176.870 -0.083 0.000 1.076 29 L CA 2.359 57.161 54.840 -0.063 0.000 0.758 29 L CB -0.585 41.401 42.059 -0.122 0.000 0.890 29 L HN 0.259 nan 8.230 nan 0.000 0.433 30 V N -1.090 118.777 119.914 -0.078 0.000 2.548 30 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 30 V C 2.612 178.667 176.094 -0.065 0.000 1.055 30 V CA 1.770 64.022 62.300 -0.080 0.000 1.065 30 V CB -0.293 31.482 31.823 -0.079 0.000 0.681 30 V HN 0.561 nan 8.190 nan 0.000 0.462 31 K N -0.176 120.196 120.400 -0.048 0.000 2.063 31 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 31 K C 2.034 178.614 176.600 -0.035 0.000 1.048 31 K CA 2.185 58.451 56.287 -0.035 0.000 0.928 31 K CB -0.118 32.373 32.500 -0.015 0.000 0.713 31 K HN 0.638 nan 8.250 nan 0.000 0.442 32 E N 0.587 120.766 120.200 -0.035 0.000 2.072 32 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 32 E C 1.747 178.322 176.600 -0.041 0.000 0.982 32 E CA 0.611 56.992 56.400 -0.032 0.000 0.803 32 E CB -0.014 29.670 29.700 -0.028 0.000 0.755 32 E HN 0.172 nan 8.360 nan 0.000 0.453 33 L N 0.714 121.903 121.223 -0.056 0.000 2.633 33 L HA -0.026 4.314 4.340 -0.000 0.000 0.235 33 L C 0.401 177.236 176.870 -0.058 0.000 1.163 33 L CA -0.188 54.614 54.840 -0.063 0.000 0.859 33 L CB 0.076 42.084 42.059 -0.085 0.000 0.973 33 L HN 0.001 nan 8.230 nan 0.000 0.451 34 A N -0.066 122.722 122.820 -0.055 0.000 2.508 34 A HA 0.681 5.001 4.320 -0.000 0.000 0.336 34 A C 0.201 177.758 177.584 -0.045 0.000 1.360 34 A CA 0.160 52.162 52.037 -0.058 0.000 0.841 34 A CB 0.091 19.050 19.000 -0.068 0.000 1.136 34 A HN 0.205 nan 8.150 nan 0.000 0.489 35 T N 0.262 114.794 114.554 -0.037 0.000 3.078 35 T HA 0.827 5.177 4.350 -0.000 0.000 0.328 35 T C -0.296 174.396 174.700 -0.013 0.000 0.987 35 T CA 0.312 62.397 62.100 -0.024 0.000 1.049 35 T CB 0.287 69.143 68.868 -0.020 0.000 1.011 35 T HN 2.174 nan 8.240 nan 0.000 0.463 36 A N 2.279 125.095 122.820 -0.007 0.000 2.361 36 A HA 0.773 5.093 4.320 -0.000 0.000 0.297 36 A C -1.568 176.033 177.584 0.028 0.000 1.036 36 A CA -0.903 51.143 52.037 0.015 0.000 0.589 36 A CB 0.403 19.419 19.000 0.027 0.000 1.418 36 A HN 0.622 nan 8.150 nan 0.000 0.539 37 K N -0.539 119.900 120.400 0.065 0.000 2.107 37 K HA 0.779 5.099 4.320 -0.000 0.000 0.251 37 K C -0.095 176.625 176.600 0.200 0.000 1.012 37 K CA 0.314 56.661 56.287 0.100 0.000 0.920 37 K CB 0.256 32.814 32.500 0.096 0.000 1.033 37 K HN 1.969 nan 8.250 nan 0.000 0.478 38 F N -0.189 119.763 119.950 0.003 0.000 2.183 38 F HA -0.252 4.275 4.527 -0.000 0.000 0.318 38 F C -1.093 174.713 175.800 0.010 0.000 1.222 38 F CA -0.034 57.969 58.000 0.006 0.000 0.912 38 F CB -0.338 38.664 39.000 0.003 0.000 4.135 38 F HN 0.704 nan 8.300 nan 0.000 0.137 39 D N 3.069 122.852 120.400 -1.028 0.000 2.427 39 D HA 0.344 4.984 4.640 -0.000 0.000 0.226 39 D C -0.576 175.042 176.300 -1.136 0.000 1.076 39 D CA -0.075 53.443 54.000 -0.802 0.000 0.849 39 D CB 0.505 41.094 40.800 -0.351 0.000 1.052 39 D HN 0.493 nan 8.370 nan 0.000 0.515 40 E N 1.417 121.214 120.200 -0.670 0.000 2.392 40 E HA 0.335 4.685 4.350 -0.000 0.000 0.256 40 E C -0.272 176.175 176.600 -0.255 0.000 1.145 40 E CA -0.434 55.724 56.400 -0.404 0.000 0.929 40 E CB 0.605 30.181 29.700 -0.208 0.000 0.998 40 E HN 0.227 nan 8.360 nan 0.000 0.442 41 T N 1.170 115.623 114.554 -0.168 0.000 2.779 41 T HA 0.257 4.607 4.350 -0.000 0.000 0.280 41 T C -0.035 174.566 174.700 -0.165 0.000 0.987 41 T CA -0.767 61.237 62.100 -0.161 0.000 0.966 41 T CB 1.179 69.984 68.868 -0.106 0.000 0.933 41 T HN 0.217 nan 8.240 nan 0.000 0.442 42 V N 3.863 123.641 119.914 -0.227 0.000 2.763 42 V HA 0.147 4.267 4.120 -0.000 0.000 0.306 42 V C 0.492 176.478 176.094 -0.181 0.000 1.059 42 V CA 0.163 62.342 62.300 -0.202 0.000 1.138 42 V CB 0.399 32.065 31.823 -0.262 0.000 0.940 42 V HN 0.845 nan 8.190 nan 0.000 0.489 43 E N 2.506 122.628 120.200 -0.129 0.000 2.256 43 E HA 0.523 4.873 4.350 -0.000 0.000 0.268 43 E C -1.523 174.984 176.600 -0.155 0.000 0.877 43 E CA -0.661 55.642 56.400 -0.161 0.000 0.757 43 E CB 2.483 32.162 29.700 -0.035 0.000 1.183 43 E HN 0.414 nan 8.360 nan 0.000 0.418 44 V N 4.318 124.031 119.914 -0.334 0.000 2.370 44 V HA 0.283 4.403 4.120 -0.000 0.000 0.279 44 V C -0.168 175.696 176.094 -0.384 0.000 1.029 44 V CA -0.497 61.634 62.300 -0.283 0.000 0.870 44 V CB 0.814 32.387 31.823 -0.417 0.000 0.984 44 V HN 0.647 nan 8.190 nan 0.000 0.451 45 H N 2.612 121.709 119.070 0.045 0.000 2.797 45 H HA 0.922 5.478 4.556 -0.000 0.000 0.362 45 H C -0.236 175.178 175.328 0.143 0.000 1.183 45 H CA -0.358 55.764 56.048 0.123 0.000 1.197 45 H CB 2.474 32.326 29.762 0.150 0.000 1.835 45 H HN 0.783 nan 8.280 nan 0.000 0.567 46 A N 1.234 124.184 122.820 0.217 0.000 2.586 46 A HA 0.305 4.625 4.320 -0.000 0.000 0.298 46 A C -1.598 175.974 177.584 -0.020 0.000 1.013 46 A CA -0.889 51.198 52.037 0.083 0.000 0.707 46 A CB 0.819 19.815 19.000 -0.007 0.000 1.276 46 A HN 0.521 nan 8.150 nan 0.000 0.414 47 K N 2.086 122.457 120.400 -0.049 0.000 2.257 47 K HA 0.581 4.901 4.320 -0.000 0.000 0.270 47 K C -0.426 176.055 176.600 -0.198 0.000 1.098 47 K CA 0.051 56.286 56.287 -0.087 0.000 0.943 47 K CB 0.515 32.996 32.500 -0.033 0.000 1.316 47 K HN 0.550 nan 8.250 nan 0.000 0.447 48 L N 0.920 121.972 121.223 -0.286 0.000 2.452 48 L HA 0.272 4.612 4.340 -0.000 0.000 0.267 48 L C 1.192 177.920 176.870 -0.236 0.000 1.188 48 L CA -0.541 53.982 54.840 -0.527 0.000 0.821 48 L CB 0.590 42.306 42.059 -0.573 0.000 1.102 48 L HN 0.699 nan 8.230 nan 0.000 0.470 49 G N 3.053 111.772 108.800 -0.134 0.000 2.915 49 G HA2 0.501 4.461 3.960 -0.000 0.000 0.298 49 G HA3 0.501 4.461 3.960 -0.000 0.000 0.298 49 G C -0.417 174.567 174.900 0.139 0.000 0.837 49 G CA -0.036 45.107 45.100 0.071 0.000 1.752 49 G HN 0.498 nan 8.290 nan 0.000 0.526 50 I N -2.227 118.390 120.570 0.078 0.000 3.352 50 I HA 0.603 4.773 4.170 -0.000 0.000 0.316 50 I C -1.300 174.849 176.117 0.053 0.000 1.214 50 I CA -1.547 59.807 61.300 0.090 0.000 0.934 50 I CB 2.214 40.285 38.000 0.118 0.000 1.310 50 I HN 0.057 nan 8.210 nan 0.000 0.475 51 D N 2.967 123.398 120.400 0.052 0.000 2.280 51 D HA 0.345 4.985 4.640 -0.000 0.000 0.236 51 D C -1.790 174.531 176.300 0.035 0.000 1.082 51 D CA -1.953 52.069 54.000 0.037 0.000 0.834 51 D CB 2.112 42.932 40.800 0.033 0.000 1.100 51 D HN 0.421 nan 8.370 nan 0.000 0.486 52 P HA -0.211 nan 4.420 nan 0.000 0.219 52 P C 0.492 177.808 177.300 0.026 0.000 1.149 52 P CA 1.413 64.527 63.100 0.023 0.000 0.835 52 P CB 0.650 32.360 31.700 0.016 0.000 0.778 53 R N -0.838 119.677 120.500 0.025 0.000 1.835 53 R HA 0.252 4.592 4.340 -0.000 0.000 0.162 53 R C 0.859 177.176 176.300 0.027 0.000 1.911 53 R CA -0.374 55.741 56.100 0.024 0.000 1.491 53 R CB -1.029 29.283 30.300 0.019 0.000 1.166 53 R HN -0.107 nan 8.270 nan 0.000 0.478 54 R N 2.010 122.525 120.500 0.025 0.000 4.509 54 R HA -0.197 4.143 4.340 -0.000 0.000 0.132 54 R C 0.902 177.221 176.300 0.032 0.000 0.287 54 R CA 0.436 56.552 56.100 0.026 0.000 0.855 54 R CB -0.468 29.849 30.300 0.027 0.000 1.022 54 R HN 0.322 nan 8.270 nan 0.000 0.241 55 S N 2.746 118.463 115.700 0.027 0.000 2.389 55 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 55 S C 1.711 176.332 174.600 0.034 0.000 1.048 55 S CA 1.950 60.168 58.200 0.029 0.000 1.117 55 S CB -0.119 63.094 63.200 0.022 0.000 1.020 55 S HN 0.832 nan 8.310 nan 0.000 0.430 56 D N 0.159 120.575 120.400 0.027 0.000 2.280 56 D HA -0.210 4.430 4.640 -0.000 0.000 0.206 56 D C 1.202 177.525 176.300 0.038 0.000 0.988 56 D CA 1.111 55.126 54.000 0.026 0.000 0.886 56 D CB -0.528 40.282 40.800 0.018 0.000 0.914 56 D HN 0.530 nan 8.370 nan 0.000 0.473 57 Q N 0.226 120.055 119.800 0.048 0.000 2.465 57 Q HA 0.137 4.477 4.340 -0.000 0.000 0.361 57 Q C -0.692 175.361 176.000 0.088 0.000 0.957 57 Q CA -0.350 55.494 55.803 0.070 0.000 1.065 57 Q CB 0.075 28.851 28.738 0.064 0.000 1.274 57 Q HN 0.147 nan 8.270 nan 0.000 0.421 58 N N 0.060 118.813 118.700 0.088 0.000 2.372 58 N HA 0.244 4.984 4.740 -0.000 0.000 0.285 58 N C -1.344 174.248 175.510 0.137 0.000 1.008 58 N CA -0.252 52.858 53.050 0.099 0.000 0.880 58 N CB 1.935 40.464 38.487 0.070 0.000 1.239 58 N HN -0.053 nan 8.380 nan 0.000 0.484 59 V N 4.315 124.341 119.914 0.187 0.000 2.318 59 V HA 0.447 4.567 4.120 -0.000 0.000 0.271 59 V C 0.275 176.517 176.094 0.247 0.000 1.030 59 V CA -0.511 61.955 62.300 0.277 0.000 0.844 59 V CB 0.584 32.643 31.823 0.394 0.000 1.015 59 V HN 0.592 nan 8.190 nan 0.000 0.460 60 R N 3.349 123.954 120.500 0.175 0.000 2.564 60 R HA 0.753 5.093 4.340 -0.000 0.000 0.284 60 R C -0.385 175.800 176.300 -0.191 0.000 1.031 60 R CA -0.044 56.039 56.100 -0.029 0.000 0.904 60 R CB 2.253 32.545 30.300 -0.013 0.000 1.199 60 R HN 0.884 nan 8.270 nan 0.000 0.443 61 G N 0.836 109.178 108.800 -0.762 0.000 2.349 61 G HA2 0.310 4.270 3.960 -0.000 0.000 0.294 61 G HA3 0.310 4.270 3.960 -0.000 0.000 0.294 61 G C -1.100 173.105 174.900 -1.157 0.000 1.380 61 G CA -0.163 44.497 45.100 -0.733 0.000 0.811 61 G HN 0.670 nan 8.290 nan 0.000 0.519 62 T N -2.997 111.250 114.554 -0.513 0.000 2.841 62 T HA 0.883 5.233 4.350 -0.000 0.000 0.276 62 T C -0.768 173.943 174.700 0.019 0.000 1.003 62 T CA -0.517 61.444 62.100 -0.231 0.000 0.995 62 T CB 1.770 70.596 68.868 -0.070 0.000 1.260 62 T HN 2.128 nan 8.240 nan 0.000 0.581 63 V N -0.043 119.954 119.914 0.137 0.000 2.971 63 V HA 0.468 4.588 4.120 -0.000 0.000 0.281 63 V C -1.231 174.953 176.094 0.150 0.000 1.470 63 V CA -0.705 61.698 62.300 0.171 0.000 0.966 63 V CB 2.189 34.149 31.823 0.227 0.000 1.156 63 V HN 1.172 nan 8.190 nan 0.000 0.441 64 S N 7.134 122.902 115.700 0.114 0.000 2.430 64 S HA 0.495 4.965 4.470 -0.000 0.000 0.282 64 S C -0.047 174.619 174.600 0.111 0.000 1.186 64 S CA -0.340 57.920 58.200 0.100 0.000 1.060 64 S CB 0.171 63.415 63.200 0.072 0.000 0.966 64 S HN 0.606 nan 8.310 nan 0.000 0.501 65 L N 6.168 127.468 121.223 0.128 0.000 2.462 65 L HA 0.115 4.455 4.340 -0.000 0.000 0.272 65 L C -0.648 176.301 176.870 0.131 0.000 1.166 65 L CA -1.354 53.575 54.840 0.149 0.000 0.880 65 L CB 0.242 42.398 42.059 0.161 0.000 1.142 65 L HN 0.454 nan 8.230 nan 0.000 0.473 66 P HA -0.166 nan 4.420 nan 0.000 0.218 66 P C 0.394 177.708 177.300 0.023 0.000 1.148 66 P CA 1.667 64.748 63.100 -0.032 0.000 0.822 66 P CB 0.087 31.656 31.700 -0.219 0.000 0.784 67 H N -4.113 115.017 119.070 0.100 0.000 3.503 67 H HA 0.485 5.041 4.556 -0.000 0.000 0.258 67 H C 0.355 175.807 175.328 0.207 0.000 1.201 67 H CA -0.799 55.318 56.048 0.114 0.000 1.024 67 H CB -0.432 29.384 29.762 0.090 0.000 2.932 67 H HN 0.029 nan 8.280 nan 0.000 0.702 68 G N 0.826 109.835 108.800 0.349 0.000 2.531 68 G HA2 0.480 4.440 3.960 -0.000 0.000 0.313 68 G HA3 0.480 4.440 3.960 -0.000 0.000 0.313 68 G C 0.480 175.551 174.900 0.285 0.000 1.238 68 G CA -0.290 44.995 45.100 0.308 0.000 0.994 68 G HN 0.275 nan 8.290 nan 0.000 0.493 69 L N -0.580 120.786 121.223 0.238 0.000 5.941 69 L HA -0.158 4.182 4.340 -0.000 0.000 0.053 69 L C 0.946 177.955 176.870 0.230 0.000 2.109 69 L CA 2.199 57.162 54.840 0.205 0.000 1.775 69 L CB -0.387 41.724 42.059 0.088 0.000 2.631 69 L HN 2.242 nan 8.230 nan 0.000 0.953 70 G N 0.047 108.931 108.800 0.141 0.000 3.400 70 G HA2 0.312 4.272 3.960 -0.000 0.000 0.679 70 G HA3 0.312 4.272 3.960 -0.000 0.000 0.679 70 G C -0.506 174.446 174.900 0.086 0.000 1.239 70 G CA -0.069 45.095 45.100 0.107 0.000 1.049 70 G HN 0.973 nan 8.290 nan 0.000 0.539 71 K N 0.655 121.098 120.400 0.071 0.000 2.147 71 K HA -0.292 4.028 4.320 -0.000 0.000 0.295 71 K C 1.473 178.115 176.600 0.071 0.000 1.670 71 K CA 1.824 58.149 56.287 0.064 0.000 0.554 71 K CB -1.496 31.037 32.500 0.054 0.000 0.875 71 K HN 2.361 nan 8.250 nan 0.000 0.734 72 Q N -1.514 118.329 119.800 0.071 0.000 2.436 72 Q HA -0.222 4.118 4.340 -0.000 0.000 0.264 72 Q C -0.489 175.558 176.000 0.079 0.000 1.093 72 Q CA 1.686 57.535 55.803 0.078 0.000 0.994 72 Q CB -2.580 26.208 28.738 0.085 0.000 1.434 72 Q HN 0.382 nan 8.270 nan 0.000 0.520 73 V N 1.358 121.322 119.914 0.083 0.000 2.419 73 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 73 V C 0.260 176.433 176.094 0.130 0.000 1.017 73 V CA -0.619 61.739 62.300 0.098 0.000 0.844 73 V CB 1.637 33.510 31.823 0.084 0.000 1.011 73 V HN 0.220 nan 8.190 nan 0.000 0.429 74 R N 3.313 123.931 120.500 0.197 0.000 2.242 74 R HA 0.486 4.826 4.340 -0.000 0.000 0.334 74 R C -0.491 176.037 176.300 0.380 0.000 1.071 74 R CA -0.142 56.145 56.100 0.313 0.000 0.922 74 R CB 1.067 31.710 30.300 0.572 0.000 1.023 74 R HN 0.530 nan 8.270 nan 0.000 0.458 75 V N 4.671 124.756 119.914 0.285 0.000 2.644 75 V HA 0.249 4.369 4.120 -0.000 0.000 0.295 75 V C -0.276 176.008 176.094 0.317 0.000 1.053 75 V CA -0.774 61.678 62.300 0.254 0.000 0.987 75 V CB 1.633 33.542 31.823 0.144 0.000 1.006 75 V HN 0.478 nan 8.190 nan 0.000 0.472 76 L N 4.389 125.730 121.223 0.196 0.000 2.408 76 L HA 0.730 5.070 4.340 -0.000 0.000 0.257 76 L C 0.326 177.228 176.870 0.053 0.000 1.053 76 L CA -0.459 54.433 54.840 0.086 0.000 0.922 76 L CB 0.530 42.366 42.059 -0.372 0.000 1.261 76 L HN 0.701 nan 8.230 nan 0.000 0.458 77 A N 5.832 128.703 122.820 0.086 0.000 2.438 77 A HA 0.522 4.842 4.320 -0.000 0.000 0.280 77 A C -0.102 177.508 177.584 0.044 0.000 1.160 77 A CA 0.037 52.108 52.037 0.058 0.000 0.821 77 A CB -0.459 18.578 19.000 0.061 0.000 1.101 77 A HN 0.677 nan 8.150 nan 0.000 0.515 78 I N 2.724 123.309 120.570 0.026 0.000 2.355 78 I HA 0.574 4.744 4.170 -0.000 0.000 0.288 78 I C 0.529 176.661 176.117 0.024 0.000 0.999 78 I CA 0.122 61.435 61.300 0.022 0.000 1.163 78 I CB 1.435 39.439 38.000 0.006 0.000 1.316 78 I HN 0.784 nan 8.210 nan 0.000 0.454 79 A N 6.631 129.475 122.820 0.040 0.000 2.765 79 A HA 0.809 5.129 4.320 -0.000 0.000 0.305 79 A C -1.416 176.209 177.584 0.068 0.000 1.229 79 A CA -0.750 51.323 52.037 0.061 0.000 0.653 79 A CB 1.670 20.721 19.000 0.086 0.000 1.375 79 A HN 0.555 nan 8.150 nan 0.000 0.540 80 K N -0.322 120.135 120.400 0.095 0.000 2.541 80 K HA 0.558 4.878 4.320 -0.000 0.000 0.250 80 K C 0.068 176.708 176.600 0.067 0.000 0.950 80 K CA -0.030 56.303 56.287 0.076 0.000 0.805 80 K CB 1.777 34.327 32.500 0.083 0.000 1.166 80 K HN 2.111 nan 8.250 nan 0.000 0.430 81 G N 2.425 111.251 108.800 0.043 0.000 2.512 81 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.240 81 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.240 81 G C 0.541 175.458 174.900 0.028 0.000 1.246 81 G CA 0.302 45.419 45.100 0.029 0.000 0.919 81 G HN 0.637 nan 8.290 nan 0.000 0.577 82 E N 0.754 120.965 120.200 0.018 0.000 2.331 82 E HA -0.046 4.304 4.350 -0.000 0.000 0.199 82 E C 2.018 178.636 176.600 0.030 0.000 1.008 82 E CA 1.716 58.126 56.400 0.016 0.000 0.843 82 E CB -0.146 29.555 29.700 0.002 0.000 0.761 82 E HN 0.480 nan 8.360 nan 0.000 0.507 83 K N 0.555 120.983 120.400 0.048 0.000 2.148 83 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 83 K C 2.048 178.689 176.600 0.068 0.000 1.050 83 K CA 0.919 57.253 56.287 0.079 0.000 0.942 83 K CB -0.237 32.349 32.500 0.144 0.000 0.724 83 K HN 0.342 nan 8.250 nan 0.000 0.446 84 I N 0.938 121.542 120.570 0.057 0.000 2.493 84 I HA -0.214 3.956 4.170 -0.000 0.000 0.254 84 I C 2.094 178.233 176.117 0.037 0.000 1.160 84 I CA 0.857 62.185 61.300 0.047 0.000 1.445 84 I CB -0.173 37.851 38.000 0.039 0.000 1.086 84 I HN -0.016 nan 8.210 nan 0.000 0.433 85 K N 1.020 121.439 120.400 0.031 0.000 2.007 85 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 85 K C 1.912 178.527 176.600 0.026 0.000 1.047 85 K CA 1.118 57.419 56.287 0.023 0.000 0.937 85 K CB -0.534 31.977 32.500 0.017 0.000 0.718 85 K HN 0.307 nan 8.250 nan 0.000 0.438 86 E N 0.649 120.868 120.200 0.031 0.000 2.169 86 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 86 E C 1.622 178.244 176.600 0.036 0.000 1.016 86 E CA 1.375 57.795 56.400 0.034 0.000 0.817 86 E CB 0.018 29.746 29.700 0.046 0.000 0.736 86 E HN 0.296 nan 8.360 nan 0.000 0.462 87 A N 0.437 123.282 122.820 0.041 0.000 2.067 87 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 87 A C 1.722 179.325 177.584 0.032 0.000 1.156 87 A CA 1.027 53.089 52.037 0.041 0.000 0.683 87 A CB -0.169 18.860 19.000 0.048 0.000 0.808 87 A HN 0.314 nan 8.150 nan 0.000 0.455 88 E N -0.496 119.719 120.200 0.025 0.000 2.042 88 E HA -0.148 4.202 4.350 -0.000 0.000 0.189 88 E C 1.879 178.486 176.600 0.012 0.000 0.974 88 E CA 0.985 57.394 56.400 0.016 0.000 0.806 88 E CB -0.229 29.479 29.700 0.012 0.000 0.769 88 E HN 0.544 nan 8.360 nan 0.000 0.451 89 E N 1.385 121.593 120.200 0.014 0.000 2.209 89 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 89 E C 1.709 178.317 176.600 0.014 0.000 0.993 89 E CA 1.191 57.598 56.400 0.012 0.000 0.819 89 E CB -0.126 29.581 29.700 0.013 0.000 0.745 89 E HN 0.269 nan 8.360 nan 0.000 0.477 90 A N -0.604 122.228 122.820 0.019 0.000 2.119 90 A HA 0.308 4.628 4.320 -0.000 0.000 0.216 90 A C 1.583 179.179 177.584 0.019 0.000 1.152 90 A CA 0.905 52.956 52.037 0.022 0.000 0.708 90 A CB -0.375 18.643 19.000 0.030 0.000 0.805 90 A HN 0.490 nan 8.150 nan 0.000 0.460 91 G N -1.657 107.151 108.800 0.014 0.000 2.392 91 G HA2 0.221 4.181 3.960 -0.000 0.000 0.215 91 G HA3 0.221 4.181 3.960 -0.000 0.000 0.215 91 G C 0.087 174.992 174.900 0.009 0.000 1.097 91 G CA 0.029 45.133 45.100 0.006 0.000 0.840 91 G HN 1.458 nan 8.290 nan 0.000 0.492 92 A N 0.522 123.351 122.820 0.015 0.000 2.527 92 A HA 0.565 4.885 4.320 -0.000 0.000 0.313 92 A C 1.238 178.821 177.584 -0.002 0.000 1.410 92 A CA 0.386 52.442 52.037 0.032 0.000 1.060 92 A CB 0.149 19.181 19.000 0.053 0.000 1.137 92 A HN 0.270 nan 8.150 nan 0.000 0.542 93 D N 0.615 120.984 120.400 -0.052 0.000 2.424 93 D HA -0.117 4.523 4.640 -0.000 0.000 0.221 93 D C -0.731 175.257 176.300 -0.520 0.000 0.978 93 D CA 2.044 55.886 54.000 -0.264 0.000 0.971 93 D CB -0.335 40.297 40.800 -0.280 0.000 0.869 93 D HN 0.602 nan 8.370 nan 0.000 0.506 94 Y N -1.917 118.439 120.300 0.092 0.000 2.357 94 Y HA 0.323 4.873 4.550 -0.000 0.000 0.319 94 Y C -0.692 175.242 175.900 0.056 0.000 1.225 94 Y CA -0.995 57.162 58.100 0.094 0.000 1.095 94 Y CB 1.408 40.030 38.460 0.270 0.000 1.302 94 Y HN -0.409 nan 8.280 nan 0.000 0.429 95 V N 2.003 122.022 119.914 0.175 0.000 2.733 95 V HA 0.922 5.042 4.120 -0.000 0.000 0.306 95 V C -0.058 176.074 176.094 0.064 0.000 1.084 95 V CA -0.009 62.351 62.300 0.099 0.000 0.905 95 V CB 1.555 33.414 31.823 0.061 0.000 1.010 95 V HN 0.998 nan 8.190 nan 0.000 0.424 96 G N 1.490 110.322 108.800 0.053 0.000 2.861 96 G HA2 0.790 4.750 3.960 -0.000 0.000 0.160 96 G HA3 0.790 4.750 3.960 -0.000 0.000 0.160 96 G C 0.351 175.268 174.900 0.028 0.000 1.570 96 G CA 0.726 45.845 45.100 0.032 0.000 0.925 96 G HN 1.618 nan 8.290 nan 0.000 0.754 97 G N -0.677 108.141 108.800 0.029 0.000 2.152 97 G HA2 0.024 3.984 3.960 -0.000 0.000 0.058 97 G HA3 0.024 3.984 3.960 -0.000 0.000 0.058 97 G C 0.077 174.991 174.900 0.024 0.000 0.966 97 G CA 0.642 45.758 45.100 0.027 0.000 1.149 97 G HN 0.287 nan 8.290 nan 0.000 0.402 98 E N 0.920 121.133 120.200 0.022 0.000 2.474 98 E HA 0.128 4.478 4.350 -0.000 0.000 0.194 98 E C 2.007 178.619 176.600 0.020 0.000 1.041 98 E CA 1.098 57.510 56.400 0.020 0.000 0.874 98 E CB 0.652 30.363 29.700 0.019 0.000 0.914 98 E HN 0.610 nan 8.360 nan 0.000 0.498 99 E N 0.833 121.044 120.200 0.018 0.000 2.075 99 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 99 E C 1.886 178.502 176.600 0.025 0.000 0.969 99 E CA 0.104 56.514 56.400 0.016 0.000 0.815 99 E CB -0.328 29.375 29.700 0.006 0.000 0.776 99 E HN 0.007 nan 8.360 nan 0.000 0.457 100 I N 1.412 122.001 120.570 0.031 0.000 2.367 100 I HA -0.280 3.890 4.170 -0.000 0.000 0.256 100 I C 1.967 178.132 176.117 0.080 0.000 1.132 100 I CA 0.949 62.285 61.300 0.060 0.000 1.397 100 I CB -0.128 37.908 38.000 0.061 0.000 1.074 100 I HN 0.214 nan 8.210 nan 0.000 0.435 101 I N -0.164 120.436 120.570 0.050 0.000 2.076 101 I HA -0.383 3.787 4.170 -0.000 0.000 0.237 101 I C 2.375 178.529 176.117 0.062 0.000 1.059 101 I CA 1.531 62.859 61.300 0.046 0.000 1.317 101 I CB -0.353 37.666 38.000 0.031 0.000 1.037 101 I HN 0.273 nan 8.210 nan 0.000 0.398 102 Q N 0.913 120.744 119.800 0.053 0.000 2.096 102 Q HA -0.280 4.060 4.340 -0.000 0.000 0.208 102 Q C 2.132 178.181 176.000 0.082 0.000 0.993 102 Q CA 1.580 57.415 55.803 0.053 0.000 0.862 102 Q CB -0.815 27.945 28.738 0.038 0.000 0.915 102 Q HN 0.457 nan 8.270 nan 0.000 0.416 103 K N 0.570 121.033 120.400 0.105 0.000 2.173 103 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 103 K C 2.135 178.885 176.600 0.249 0.000 1.046 103 K CA 1.000 57.387 56.287 0.167 0.000 0.929 103 K CB -0.421 32.188 32.500 0.182 0.000 0.720 103 K HN 0.346 nan 8.250 nan 0.000 0.453 104 I N 0.076 120.773 120.570 0.210 0.000 2.406 104 I HA -0.218 3.951 4.170 -0.000 0.000 0.249 104 I C 1.675 177.852 176.117 0.100 0.000 1.122 104 I CA 0.609 62.005 61.300 0.161 0.000 1.431 104 I CB -0.099 37.963 38.000 0.103 0.000 1.087 104 I HN -0.022 nan 8.210 nan 0.000 0.424 105 L N -0.008 121.262 121.223 0.079 0.000 2.418 105 L HA -0.071 4.269 4.340 -0.000 0.000 0.218 105 L C 0.952 177.854 176.870 0.054 0.000 1.125 105 L CA 1.354 56.225 54.840 0.051 0.000 0.835 105 L CB -0.450 41.632 42.059 0.039 0.000 0.953 105 L HN 0.087 nan 8.230 nan 0.000 0.454 106 D N -0.784 119.661 120.400 0.074 0.000 2.342 106 D HA 0.378 5.018 4.640 -0.000 0.000 0.221 106 D C 1.283 177.635 176.300 0.086 0.000 1.101 106 D CA 0.843 54.884 54.000 0.068 0.000 0.837 106 D CB 0.676 41.514 40.800 0.063 0.000 0.938 106 D HN 0.259 nan 8.370 nan 0.000 0.508 107 G N 0.427 109.290 108.800 0.104 0.000 1.672 107 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.110 107 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.110 107 G C -1.012 173.998 174.900 0.184 0.000 1.946 107 G CA -0.526 44.645 45.100 0.119 0.000 1.302 107 G HN 0.166 nan 8.290 nan 0.000 0.416 108 W N 1.374 122.696 121.300 0.036 0.000 2.524 108 W HA 0.158 4.818 4.660 -0.000 0.000 0.331 108 W C 1.097 177.725 176.519 0.182 0.000 0.812 108 W CA 1.786 59.174 57.345 0.072 0.000 0.855 108 W CB -0.101 29.375 29.460 0.026 0.000 0.996 108 W HN 0.544 nan 8.180 nan 0.000 0.540 109 M N 3.719 123.188 119.600 -0.218 0.000 2.163 109 M HA 0.014 4.494 4.480 -0.000 0.000 0.356 109 M C 0.338 176.108 176.300 -0.885 0.000 0.863 109 M CA 0.177 55.137 55.300 -0.568 0.000 1.113 109 M CB 0.024 32.431 32.600 -0.322 0.000 2.038 109 M HN 0.333 nan 8.290 nan 0.000 0.691 110 D N 2.240 122.423 120.400 -0.361 0.000 2.416 110 D HA 0.151 4.791 4.640 -0.000 0.000 0.240 110 D C -1.097 175.274 176.300 0.118 0.000 1.250 110 D CA 0.116 54.056 54.000 -0.099 0.000 0.967 110 D CB -0.530 40.387 40.800 0.196 0.000 1.059 110 D HN 0.319 nan 8.370 nan 0.000 0.512 111 F N -0.594 119.271 119.950 -0.141 0.000 3.127 111 F HA 0.201 4.728 4.527 -0.000 0.000 0.356 111 F C 0.021 175.798 175.800 -0.039 0.000 1.208 111 F CA -1.157 56.837 58.000 -0.010 0.000 1.250 111 F CB 0.030 38.936 39.000 -0.157 0.000 1.581 111 F HN -0.148 nan 8.300 nan 0.000 0.691 112 D N 2.267 122.725 120.400 0.095 0.000 2.205 112 D HA -0.036 4.604 4.640 -0.000 0.000 0.190 112 D C 1.122 177.448 176.300 0.043 0.000 1.002 112 D CA 2.802 56.819 54.000 0.029 0.000 0.848 112 D CB 0.040 40.880 40.800 0.067 0.000 0.975 112 D HN 0.769 nan 8.370 nan 0.000 0.449 113 A N -0.546 122.349 122.820 0.125 0.000 2.299 113 A HA 0.615 4.935 4.320 -0.000 0.000 0.332 113 A C -0.896 176.797 177.584 0.183 0.000 1.131 113 A CA -0.587 51.519 52.037 0.114 0.000 0.844 113 A CB 1.756 20.809 19.000 0.088 0.000 1.251 113 A HN -0.000 nan 8.150 nan 0.000 0.486 114 V N 2.303 122.293 119.914 0.126 0.000 2.443 114 V HA 0.350 4.470 4.120 -0.000 0.000 0.272 114 V C 0.093 176.220 176.094 0.055 0.000 1.002 114 V CA -0.497 61.871 62.300 0.113 0.000 0.840 114 V CB 0.453 32.356 31.823 0.135 0.000 1.042 114 V HN 0.918 nan 8.190 nan 0.000 0.446 115 V N 1.892 121.835 119.914 0.048 0.000 3.214 115 V HA 1.028 5.149 4.120 -0.000 0.000 0.306 115 V C 0.446 176.546 176.094 0.009 0.000 1.078 115 V CA 0.452 62.767 62.300 0.025 0.000 1.077 115 V CB 1.394 33.236 31.823 0.031 0.000 1.121 115 V HN 1.032 nan 8.190 nan 0.000 0.468 116 A N 1.436 124.249 122.820 -0.013 0.000 3.865 116 A HA 0.971 5.291 4.320 -0.000 0.000 0.284 116 A C -0.136 177.404 177.584 -0.073 0.000 1.105 116 A CA -0.002 52.016 52.037 -0.031 0.000 0.605 116 A CB 0.936 19.913 19.000 -0.038 0.000 1.594 116 A HN 1.858 nan 8.150 nan 0.000 0.741 117 T N -3.582 110.896 114.554 -0.126 0.000 2.762 117 T HA 0.618 4.968 4.350 -0.000 0.000 0.301 117 T C -2.712 171.784 174.700 -0.340 0.000 1.299 117 T CA -1.023 60.900 62.100 -0.295 0.000 1.005 117 T CB 1.194 69.941 68.868 -0.201 0.000 1.377 117 T HN 0.176 nan 8.240 nan 0.000 0.504 118 P HA -0.011 nan 4.420 nan 0.000 0.219 118 P C 0.882 178.100 177.300 -0.137 0.000 1.150 118 P CA 0.978 63.868 63.100 -0.349 0.000 0.814 118 P CB -0.088 31.348 31.700 -0.440 0.000 0.787 119 D N -0.830 119.528 120.400 -0.070 0.000 2.336 119 D HA -0.051 4.589 4.640 -0.000 0.000 0.229 119 D C 1.325 177.638 176.300 0.021 0.000 1.061 119 D CA 0.540 54.567 54.000 0.045 0.000 0.875 119 D CB -0.431 40.463 40.800 0.156 0.000 0.904 119 D HN 0.211 nan 8.370 nan 0.000 0.525 120 V N -4.270 115.635 119.914 -0.015 0.000 3.473 120 V HA 0.138 4.258 4.120 -0.000 0.000 0.253 120 V C 2.095 178.181 176.094 -0.014 0.000 1.340 120 V CA -0.241 62.056 62.300 -0.005 0.000 1.103 120 V CB 0.180 32.002 31.823 -0.002 0.000 0.881 120 V HN -0.117 nan 8.190 nan 0.000 0.451 121 M N 2.115 121.696 119.600 -0.032 0.000 2.108 121 M HA 0.000 4.480 4.480 -0.000 0.000 0.261 121 M C 2.331 178.622 176.300 -0.016 0.000 1.066 121 M CA 2.204 57.487 55.300 -0.029 0.000 1.107 121 M CB -1.746 30.827 32.600 -0.045 0.000 1.356 121 M HN 0.558 nan 8.290 nan 0.000 0.406 122 G N 0.073 108.865 108.800 -0.013 0.000 2.529 122 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 122 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 122 G C 1.633 176.534 174.900 0.001 0.000 1.177 122 G CA 1.839 46.937 45.100 -0.003 0.000 0.773 122 G HN 0.558 nan 8.290 nan 0.000 0.573 123 A N -0.293 122.529 122.820 0.004 0.000 1.835 123 A HA 0.233 4.553 4.320 -0.000 0.000 0.213 123 A C 2.596 180.183 177.584 0.006 0.000 1.210 123 A CA 1.769 53.811 52.037 0.007 0.000 0.605 123 A CB -0.858 18.149 19.000 0.011 0.000 0.860 123 A HN 0.290 nan 8.150 nan 0.000 0.447 124 V N 0.314 120.230 119.914 0.004 0.000 2.217 124 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 124 V C 2.877 178.972 176.094 0.002 0.000 1.050 124 V CA 2.445 64.747 62.300 0.004 0.000 1.007 124 V CB -1.736 30.087 31.823 -0.000 0.000 0.639 124 V HN 0.629 nan 8.190 nan 0.000 0.452 125 G N -1.296 107.502 108.800 -0.003 0.000 2.505 125 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.220 125 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.220 125 G C 1.886 176.785 174.900 -0.001 0.000 1.145 125 G CA 1.483 46.581 45.100 -0.004 0.000 0.761 125 G HN 0.539 nan 8.290 nan 0.000 0.571 126 S N -0.222 115.478 115.700 -0.000 0.000 2.469 126 S HA -0.017 4.453 4.470 -0.000 0.000 0.238 126 S C 2.114 176.717 174.600 0.004 0.000 0.998 126 S CA 1.781 59.982 58.200 0.002 0.000 0.957 126 S CB -0.136 63.066 63.200 0.003 0.000 0.764 126 S HN 0.554 nan 8.310 nan 0.000 0.514 127 K N -0.552 119.851 120.400 0.005 0.000 2.436 127 K HA 0.339 4.659 4.320 -0.000 0.000 0.198 127 K C 1.098 177.703 176.600 0.008 0.000 1.174 127 K CA 0.048 56.339 56.287 0.007 0.000 0.951 127 K CB 0.154 32.660 32.500 0.010 0.000 1.040 127 K HN 0.232 nan 8.250 nan 0.000 0.536 128 L N 1.199 122.426 121.223 0.007 0.000 2.653 128 L HA 0.170 4.510 4.340 -0.000 0.000 0.231 128 L C 1.616 178.488 176.870 0.003 0.000 1.153 128 L CA -0.118 54.727 54.840 0.008 0.000 0.933 128 L CB 0.298 42.365 42.059 0.012 0.000 1.175 128 L HN 0.272 nan 8.230 nan 0.000 0.473 129 G N -0.199 108.602 108.800 0.001 0.000 2.501 129 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.220 129 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.220 129 G C 1.703 176.601 174.900 -0.003 0.000 1.114 129 G CA 0.358 45.457 45.100 -0.001 0.000 0.757 129 G HN 0.301 nan 8.290 nan 0.000 0.559 130 R N -0.907 119.591 120.500 -0.003 0.000 2.175 130 R HA 0.171 4.511 4.340 -0.000 0.000 0.202 130 R C 2.098 178.392 176.300 -0.010 0.000 1.018 130 R CA 0.125 56.222 56.100 -0.005 0.000 1.029 130 R CB 0.019 30.317 30.300 -0.003 0.000 0.959 130 R HN 0.333 nan 8.270 nan 0.000 0.480 131 I N 0.725 121.289 120.570 -0.009 0.000 2.260 131 I HA -0.171 3.999 4.170 -0.000 0.000 0.237 131 I C 2.099 178.199 176.117 -0.028 0.000 1.075 131 I CA 1.126 62.415 61.300 -0.018 0.000 1.376 131 I CB -0.414 37.580 38.000 -0.010 0.000 1.107 131 I HN 0.073 nan 8.210 nan 0.000 0.420 132 L N 0.426 121.638 121.223 -0.019 0.000 2.465 132 L HA -0.028 4.312 4.340 -0.000 0.000 0.224 132 L C 2.238 179.095 176.870 -0.021 0.000 1.145 132 L CA 0.723 55.549 54.840 -0.023 0.000 0.834 132 L CB -1.005 41.055 42.059 0.001 0.000 0.944 132 L HN 0.415 nan 8.230 nan 0.000 0.451 133 G N 1.716 110.507 108.800 -0.016 0.000 2.808 133 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.211 133 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.211 133 G C -0.765 174.126 174.900 -0.016 0.000 1.364 133 G CA 0.671 45.763 45.100 -0.013 0.000 0.824 133 G HN 0.272 nan 8.290 nan 0.000 0.630 134 P HA -0.017 nan 4.420 nan 0.000 0.234 134 P C 1.102 178.388 177.300 -0.024 0.000 1.162 134 P CA 0.688 63.778 63.100 -0.016 0.000 0.759 134 P CB -0.011 31.681 31.700 -0.014 0.000 0.813 135 R N -1.167 119.312 120.500 -0.035 0.000 2.265 135 R HA 0.211 4.551 4.340 -0.000 0.000 0.194 135 R C 1.584 177.857 176.300 -0.045 0.000 0.931 135 R CA 0.746 56.815 56.100 -0.053 0.000 1.032 135 R CB -0.211 30.040 30.300 -0.082 0.000 0.980 135 R HN 0.193 nan 8.270 nan 0.000 0.497 136 G N 0.460 109.243 108.800 -0.029 0.000 2.159 136 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.256 136 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.256 136 G C 0.459 175.347 174.900 -0.021 0.000 0.977 136 G CA 0.169 45.258 45.100 -0.019 0.000 0.652 136 G HN 0.176 nan 8.290 nan 0.000 0.531 137 L N 0.251 121.457 121.223 -0.029 0.000 2.554 137 L HA 0.440 4.780 4.340 -0.000 0.000 0.225 137 L C 1.568 178.440 176.870 0.003 0.000 1.104 137 L CA -0.038 54.792 54.840 -0.017 0.000 0.866 137 L CB -0.036 42.000 42.059 -0.039 0.000 1.047 137 L HN 0.364 nan 8.230 nan 0.000 0.468 138 L N 1.931 123.152 121.223 -0.004 0.000 2.514 138 L HA 0.160 4.500 4.340 -0.000 0.000 0.280 138 L C -1.956 174.911 176.870 -0.004 0.000 1.223 138 L CA -1.022 53.818 54.840 -0.001 0.000 0.864 138 L CB 0.463 42.519 42.059 -0.006 0.000 1.118 138 L HN -0.016 nan 8.230 nan 0.000 0.494 139 P HA 0.140 nan 4.420 nan 0.000 0.269 139 P C -0.945 176.343 177.300 -0.021 0.000 1.215 139 P CA 0.014 63.105 63.100 -0.015 0.000 0.780 139 P CB 0.472 32.158 31.700 -0.023 0.000 0.898 140 N N 2.214 120.899 118.700 -0.025 0.000 2.406 140 N HA 0.210 4.950 4.740 -0.000 0.000 0.283 140 N C -2.485 173.006 175.510 -0.031 0.000 1.074 140 N CA -2.043 50.991 53.050 -0.027 0.000 0.916 140 N CB 1.718 40.189 38.487 -0.025 0.000 1.639 140 N HN -0.038 nan 8.380 nan 0.000 0.485 141 P HA -0.155 nan 4.420 nan 0.000 0.216 141 P C 0.974 178.258 177.300 -0.027 0.000 1.153 141 P CA 2.005 65.087 63.100 -0.030 0.000 0.858 141 P CB 0.294 31.977 31.700 -0.027 0.000 0.789 142 K N -0.950 119.433 120.400 -0.028 0.000 2.243 142 K HA 0.160 4.480 4.320 -0.000 0.000 0.201 142 K C 1.919 178.484 176.600 -0.059 0.000 1.051 142 K CA 1.178 57.446 56.287 -0.031 0.000 0.970 142 K CB -0.693 31.793 32.500 -0.023 0.000 0.755 142 K HN -0.065 nan 8.250 nan 0.000 0.465 143 A N 1.889 124.673 122.820 -0.059 0.000 2.119 143 A HA 0.192 4.512 4.320 -0.000 0.000 0.216 143 A C 1.234 178.789 177.584 -0.049 0.000 1.152 143 A CA 0.586 52.580 52.037 -0.071 0.000 0.708 143 A CB -0.767 18.203 19.000 -0.050 0.000 0.805 143 A HN 0.549 nan 8.150 nan 0.000 0.460 144 G N -0.022 108.757 108.800 -0.034 0.000 2.415 144 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.283 144 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.283 144 G C 0.250 175.143 174.900 -0.012 0.000 1.014 144 G CA 0.724 45.813 45.100 -0.019 0.000 1.323 144 G HN 1.484 nan 8.290 nan 0.000 0.502 145 T N -3.236 111.308 114.554 -0.016 0.000 4.041 145 T HA 0.556 4.906 4.350 -0.000 0.000 0.316 145 T C 0.228 174.912 174.700 -0.025 0.000 0.919 145 T CA 0.350 62.444 62.100 -0.010 0.000 0.994 145 T CB 0.178 69.044 68.868 -0.003 0.000 1.154 145 T HN 1.382 nan 8.240 nan 0.000 0.475 146 V N -1.103 118.785 119.914 -0.042 0.000 3.076 146 V HA 0.989 5.109 4.120 -0.000 0.000 0.311 146 V C 0.910 176.940 176.094 -0.106 0.000 1.461 146 V CA -0.160 62.091 62.300 -0.082 0.000 1.029 146 V CB 0.824 32.592 31.823 -0.092 0.000 1.061 146 V HN 1.028 nan 8.190 nan 0.000 0.474 147 G N -0.330 108.348 108.800 -0.203 0.000 2.548 147 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.208 147 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.208 147 G C -0.595 174.096 174.900 -0.348 0.000 1.308 147 G CA 0.508 45.463 45.100 -0.242 0.000 0.924 147 G HN 0.864 nan 8.290 nan 0.000 0.540 148 F N 1.228 121.184 119.950 0.010 0.000 2.740 148 F HA 0.230 4.757 4.527 -0.000 0.000 0.304 148 F C 2.192 177.998 175.800 0.011 0.000 1.098 148 F CA 0.510 58.517 58.000 0.010 0.000 1.258 148 F CB 0.090 39.096 39.000 0.008 0.000 1.061 148 F HN 0.512 nan 8.300 nan 0.000 0.598 149 N N 2.095 120.899 118.700 0.174 0.000 2.586 149 N HA -0.133 4.607 4.740 -0.000 0.000 0.206 149 N C 1.655 177.213 175.510 0.080 0.000 1.377 149 N CA 0.318 53.433 53.050 0.107 0.000 0.871 149 N CB -0.763 37.769 38.487 0.074 0.000 1.107 149 N HN 0.395 nan 8.380 nan 0.000 0.462 150 I N 0.963 121.587 120.570 0.091 0.000 2.121 150 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 150 I C 2.323 178.474 176.117 0.056 0.000 1.047 150 I CA 1.849 63.188 61.300 0.065 0.000 1.308 150 I CB -0.542 37.505 38.000 0.078 0.000 1.015 150 I HN 0.341 nan 8.210 nan 0.000 0.410 151 G N 0.136 108.971 108.800 0.060 0.000 2.505 151 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.220 151 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.220 151 G C 1.355 176.280 174.900 0.040 0.000 1.145 151 G CA 1.233 46.361 45.100 0.046 0.000 0.761 151 G HN 0.583 nan 8.290 nan 0.000 0.571 152 E N 0.821 121.046 120.200 0.042 0.000 2.008 152 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 152 E C 2.627 179.249 176.600 0.037 0.000 0.986 152 E CA 1.178 57.600 56.400 0.037 0.000 0.807 152 E CB -0.475 29.247 29.700 0.037 0.000 0.766 152 E HN 0.627 nan 8.360 nan 0.000 0.450 153 I N 0.507 121.099 120.570 0.037 0.000 2.530 153 I HA -0.194 3.976 4.170 -0.000 0.000 0.257 153 I C 2.333 178.472 176.117 0.037 0.000 1.179 153 I CA 0.965 62.285 61.300 0.034 0.000 1.440 153 I CB -0.648 37.368 38.000 0.027 0.000 1.087 153 I HN 0.015 nan 8.210 nan 0.000 0.440 154 I N 1.215 121.809 120.570 0.039 0.000 2.188 154 I HA -0.156 4.014 4.170 -0.000 0.000 0.237 154 I C 2.890 179.032 176.117 0.041 0.000 1.073 154 I CA 1.200 62.525 61.300 0.042 0.000 1.359 154 I CB -0.447 37.578 38.000 0.043 0.000 1.083 154 I HN 0.031 nan 8.210 nan 0.000 0.412 155 R N 0.788 121.310 120.500 0.037 0.000 2.083 155 R HA -0.253 4.087 4.340 -0.000 0.000 0.237 155 R C 2.231 178.554 176.300 0.038 0.000 1.137 155 R CA 1.940 58.061 56.100 0.035 0.000 0.951 155 R CB -0.550 29.768 30.300 0.031 0.000 0.851 155 R HN 0.316 nan 8.270 nan 0.000 0.434 156 E N 1.319 121.542 120.200 0.039 0.000 2.147 156 E HA -0.210 4.140 4.350 -0.000 0.000 0.199 156 E C 1.712 178.340 176.600 0.047 0.000 1.005 156 E CA 1.390 57.815 56.400 0.042 0.000 0.810 156 E CB -0.274 29.450 29.700 0.039 0.000 0.736 156 E HN 0.383 nan 8.360 nan 0.000 0.460 157 I N -0.229 120.369 120.570 0.047 0.000 2.353 157 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 157 I C 1.991 178.141 176.117 0.056 0.000 1.119 157 I CA 0.784 62.115 61.300 0.052 0.000 1.417 157 I CB -0.112 37.920 38.000 0.053 0.000 1.078 157 I HN 0.085 nan 8.210 nan 0.000 0.421 158 K N 0.937 121.368 120.400 0.052 0.000 2.032 158 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 158 K C 2.096 178.730 176.600 0.056 0.000 1.048 158 K CA 1.519 57.836 56.287 0.051 0.000 0.927 158 K CB -0.794 31.730 32.500 0.041 0.000 0.712 158 K HN 0.332 nan 8.250 nan 0.000 0.441 159 A N 0.124 122.977 122.820 0.056 0.000 1.859 159 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 159 A C 1.820 179.452 177.584 0.080 0.000 1.242 159 A CA 3.108 55.183 52.037 0.064 0.000 0.661 159 A CB -0.827 18.210 19.000 0.061 0.000 0.842 159 A HN 0.494 nan 8.150 nan 0.000 0.455 160 G N -3.368 105.482 108.800 0.083 0.000 4.541 160 G HA2 0.070 4.030 3.960 -0.000 0.000 0.221 160 G HA3 0.070 4.030 3.960 -0.000 0.000 0.221 160 G C 0.187 175.144 174.900 0.095 0.000 0.774 160 G CA 0.262 45.419 45.100 0.095 0.000 1.044 160 G HN 0.484 nan 8.290 nan 0.000 0.768 161 R N 2.337 122.889 120.500 0.086 0.000 2.606 161 R HA 0.208 4.548 4.340 -0.000 0.000 0.276 161 R C 0.743 177.095 176.300 0.087 0.000 1.416 161 R CA -0.068 56.086 56.100 0.089 0.000 1.064 161 R CB -0.952 29.391 30.300 0.072 0.000 1.117 161 R HN 0.617 nan 8.270 nan 0.000 0.543 162 I N -0.863 119.772 120.570 0.109 0.000 2.970 162 I HA 0.375 4.545 4.170 -0.000 0.000 0.310 162 I C 0.181 176.369 176.117 0.119 0.000 1.010 162 I CA -0.710 60.653 61.300 0.105 0.000 1.228 162 I CB 0.897 38.963 38.000 0.110 0.000 1.433 162 I HN 0.377 nan 8.210 nan 0.000 0.573 163 E N 2.462 122.713 120.200 0.086 0.000 2.212 163 E HA 0.470 4.819 4.350 -0.000 0.000 0.270 163 E C -1.790 174.897 176.600 0.147 0.000 0.956 163 E CA -0.805 55.608 56.400 0.022 0.000 0.825 163 E CB 1.871 31.549 29.700 -0.038 0.000 1.167 163 E HN 0.564 nan 8.360 nan 0.000 0.400 164 F N 1.174 121.171 119.950 0.079 0.000 2.556 164 F HA 0.605 5.132 4.527 -0.000 0.000 0.314 164 F C -0.940 174.908 175.800 0.080 0.000 1.106 164 F CA -1.130 56.948 58.000 0.131 0.000 0.911 164 F CB 1.246 40.422 39.000 0.294 0.000 1.190 164 F HN 0.399 nan 8.300 nan 0.000 0.448 165 R N 4.395 125.080 120.500 0.308 0.000 2.518 165 R HA 0.304 4.644 4.340 -0.000 0.000 0.287 165 R C -1.290 175.134 176.300 0.206 0.000 1.135 165 R CA -0.677 55.543 56.100 0.201 0.000 0.967 165 R CB 1.112 31.465 30.300 0.088 0.000 1.212 165 R HN 0.977 nan 8.270 nan 0.000 0.422 166 N N 2.590 121.406 118.700 0.194 0.000 2.344 166 N HA -0.069 4.671 4.740 -0.000 0.000 0.236 166 N C -0.717 174.844 175.510 0.084 0.000 1.279 166 N CA 0.281 53.397 53.050 0.111 0.000 0.882 166 N CB 0.682 39.221 38.487 0.087 0.000 1.110 166 N HN 0.660 nan 8.380 nan 0.000 0.436 167 D N -0.403 120.024 120.400 0.044 0.000 2.511 167 D HA 0.135 4.775 4.640 -0.000 0.000 0.283 167 D C 1.025 177.344 176.300 0.033 0.000 1.198 167 D CA -0.516 53.514 54.000 0.050 0.000 1.097 167 D CB 0.633 41.467 40.800 0.055 0.000 1.160 167 D HN 0.615 nan 8.370 nan 0.000 0.589 168 K N -1.059 119.358 120.400 0.028 0.000 2.076 168 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 168 K C 1.471 178.078 176.600 0.013 0.000 1.051 168 K CA 1.268 57.568 56.287 0.022 0.000 0.949 168 K CB -0.343 32.169 32.500 0.020 0.000 0.726 168 K HN 0.554 nan 8.250 nan 0.000 0.443 169 T N -1.968 112.590 114.554 0.005 0.000 3.400 169 T HA 0.130 4.480 4.350 -0.000 0.000 0.254 169 T C 1.215 175.905 174.700 -0.018 0.000 1.153 169 T CA 0.464 62.561 62.100 -0.006 0.000 1.012 169 T CB -0.445 68.418 68.868 -0.009 0.000 0.994 169 T HN 0.444 nan 8.240 nan 0.000 0.555 170 G N 0.810 109.603 108.800 -0.012 0.000 2.216 170 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.269 170 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.269 170 G C 0.276 175.140 174.900 -0.060 0.000 0.981 170 G CA 0.084 45.172 45.100 -0.019 0.000 0.658 170 G HN 1.380 nan 8.290 nan 0.000 0.539 171 A N -0.150 122.614 122.820 -0.093 0.000 2.249 171 A HA 0.776 5.096 4.320 -0.000 0.000 0.314 171 A C 0.132 177.548 177.584 -0.281 0.000 1.290 171 A CA -0.434 51.511 52.037 -0.153 0.000 0.893 171 A CB 0.749 19.671 19.000 -0.131 0.000 1.165 171 A HN 0.899 nan 8.150 nan 0.000 0.530 172 I N 2.980 123.435 120.570 -0.190 0.000 2.566 172 I HA 0.574 4.744 4.170 -0.000 0.000 0.303 172 I C 0.742 176.789 176.117 -0.118 0.000 0.983 172 I CA -0.230 61.000 61.300 -0.117 0.000 1.235 172 I CB 0.905 38.963 38.000 0.097 0.000 1.386 172 I HN 1.057 nan 8.210 nan 0.000 0.494 173 H N 4.709 123.746 119.070 -0.054 0.000 5.308 173 H HA 0.701 5.257 4.556 -0.000 0.000 0.134 173 H C 0.210 175.326 175.328 -0.353 0.000 1.313 173 H CA -0.352 55.506 56.048 -0.317 0.000 0.182 173 H CB 0.367 29.806 29.762 -0.539 0.000 1.676 173 H HN 0.821 nan 8.280 nan 0.000 0.205 174 A N 0.959 123.587 122.820 -0.319 0.000 6.255 174 A HA -0.036 4.284 4.320 -0.000 0.000 0.294 174 A C -2.898 174.493 177.584 -0.322 0.000 2.225 174 A CA -0.149 51.713 52.037 -0.291 0.000 0.644 174 A CB -2.279 16.659 19.000 -0.104 0.000 1.463 174 A HN 0.622 nan 8.150 nan 0.000 0.376 175 P HA 0.561 nan 4.420 nan 0.000 0.293 175 P C 0.353 177.532 177.300 -0.202 0.000 1.291 175 P CA 0.492 63.465 63.100 -0.211 0.000 0.867 175 P CB 1.620 33.230 31.700 -0.150 0.000 1.074 176 V N -1.286 118.489 119.914 -0.232 0.000 3.432 176 V HA 0.655 4.775 4.120 -0.000 0.000 0.298 176 V C 0.527 176.466 176.094 -0.259 0.000 1.464 176 V CA 0.508 62.690 62.300 -0.197 0.000 1.046 176 V CB 0.012 31.713 31.823 -0.202 0.000 0.887 176 V HN 0.804 nan 8.190 nan 0.000 0.441 177 G N 0.016 108.580 108.800 -0.393 0.000 2.321 177 G HA2 0.444 4.404 3.960 -0.000 0.000 0.296 177 G HA3 0.444 4.404 3.960 -0.000 0.000 0.296 177 G C -1.802 172.619 174.900 -0.798 0.000 1.287 177 G CA -0.800 43.797 45.100 -0.837 0.000 0.846 177 G HN 0.167 nan 8.290 nan 0.000 0.508 178 K N -0.791 118.846 120.400 -1.273 0.000 2.378 178 K HA 0.688 5.008 4.320 -0.000 0.000 0.244 178 K C 1.123 177.587 176.600 -0.226 0.000 1.039 178 K CA -0.371 55.655 56.287 -0.434 0.000 0.863 178 K CB 2.291 34.813 32.500 0.036 0.000 1.326 178 K HN 0.571 nan 8.250 nan 0.000 0.460 179 A N 0.579 123.343 122.820 -0.093 0.000 1.933 179 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 179 A C 1.312 178.938 177.584 0.071 0.000 1.175 179 A CA 1.513 53.525 52.037 -0.043 0.000 0.628 179 A CB -0.285 18.663 19.000 -0.086 0.000 0.814 179 A HN 0.476 nan 8.150 nan 0.000 0.444 180 S N 0.050 115.845 115.700 0.158 0.000 2.994 180 S HA 0.440 4.910 4.470 -0.000 0.000 0.247 180 S C -0.946 173.769 174.600 0.191 0.000 1.323 180 S CA -0.173 58.105 58.200 0.130 0.000 1.246 180 S CB -0.809 62.411 63.200 0.034 0.000 0.994 180 S HN 0.299 nan 8.310 nan 0.000 0.484 181 F N 1.681 121.584 119.950 -0.078 0.000 2.522 181 F HA 0.512 5.039 4.527 -0.000 0.000 0.324 181 F C -2.337 173.416 175.800 -0.079 0.000 1.077 181 F CA -2.721 55.226 58.000 -0.088 0.000 0.944 181 F CB 0.884 39.816 39.000 -0.113 0.000 1.175 181 F HN 0.010 nan 8.300 nan 0.000 0.468 182 P HA 0.214 nan 4.420 nan 0.000 0.274 182 P C -2.218 175.106 177.300 0.039 0.000 1.231 182 P CA -1.128 61.988 63.100 0.027 0.000 0.790 182 P CB 0.539 32.235 31.700 -0.007 0.000 0.951 183 P HA -0.168 nan 4.420 nan 0.000 0.218 183 P C 0.910 178.231 177.300 0.036 0.000 1.148 183 P CA 1.426 64.544 63.100 0.029 0.000 0.822 183 P CB 0.082 31.798 31.700 0.027 0.000 0.784 184 E N -1.161 119.064 120.200 0.041 0.000 2.511 184 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 184 E C 1.465 178.120 176.600 0.092 0.000 1.066 184 E CA 0.704 57.148 56.400 0.072 0.000 0.871 184 E CB -0.305 29.439 29.700 0.073 0.000 0.863 184 E HN 0.275 nan 8.360 nan 0.000 0.520 185 K N -0.760 119.619 120.400 -0.036 0.000 2.365 185 K HA 0.246 4.566 4.320 -0.000 0.000 0.195 185 K C 0.875 177.307 176.600 -0.279 0.000 1.079 185 K CA 0.037 56.086 56.287 -0.397 0.000 0.979 185 K CB 0.586 32.913 32.500 -0.289 0.000 0.929 185 K HN 0.070 nan 8.250 nan 0.000 0.523 186 L N 1.072 122.266 121.223 -0.048 0.000 2.888 186 L HA 0.176 4.516 4.340 -0.000 0.000 0.237 186 L C 0.963 177.829 176.870 -0.007 0.000 1.288 186 L CA -0.218 54.591 54.840 -0.053 0.000 1.110 186 L CB 0.221 42.243 42.059 -0.061 0.000 1.441 186 L HN 0.133 nan 8.230 nan 0.000 0.474 187 A N -1.011 121.840 122.820 0.052 0.000 1.935 187 A HA 0.069 4.389 4.320 -0.000 0.000 0.202 187 A C 1.487 179.151 177.584 0.134 0.000 1.772 187 A CA -0.033 52.054 52.037 0.083 0.000 1.013 187 A CB 0.137 19.189 19.000 0.088 0.000 1.077 187 A HN 0.278 nan 8.150 nan 0.000 0.565 188 D N 1.244 121.788 120.400 0.239 0.000 2.378 188 D HA -0.100 4.540 4.640 -0.000 0.000 0.222 188 D C 0.995 177.456 176.300 0.268 0.000 0.980 188 D CA 0.524 54.679 54.000 0.259 0.000 0.907 188 D CB -0.176 40.793 40.800 0.283 0.000 0.899 188 D HN 0.323 nan 8.370 nan 0.000 0.527 189 N N 0.859 119.708 118.700 0.248 0.000 2.092 189 N HA -0.023 4.717 4.740 -0.000 0.000 0.189 189 N C 2.100 177.680 175.510 0.117 0.000 1.040 189 N CA 0.541 53.691 53.050 0.165 0.000 0.845 189 N CB -0.128 38.378 38.487 0.031 0.000 1.017 189 N HN 0.250 nan 8.380 nan 0.000 0.426 190 I N 0.828 121.443 120.570 0.074 0.000 2.286 190 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 190 I C 2.522 178.720 176.117 0.134 0.000 1.104 190 I CA 0.564 61.909 61.300 0.075 0.000 1.397 190 I CB -0.208 37.810 38.000 0.030 0.000 1.072 190 I HN 0.085 nan 8.210 nan 0.000 0.417 191 R N 1.410 121.978 120.500 0.114 0.000 2.139 191 R HA -0.221 4.119 4.340 -0.000 0.000 0.243 191 R C 2.185 178.547 176.300 0.103 0.000 1.145 191 R CA 1.695 57.856 56.100 0.102 0.000 0.976 191 R CB -0.182 30.172 30.300 0.090 0.000 0.866 191 R HN 0.398 nan 8.270 nan 0.000 0.449 192 A N 0.570 123.464 122.820 0.124 0.000 1.823 192 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 192 A C 1.841 179.498 177.584 0.121 0.000 1.225 192 A CA 1.114 53.218 52.037 0.112 0.000 0.604 192 A CB -1.129 17.947 19.000 0.127 0.000 0.878 192 A HN 0.448 nan 8.150 nan 0.000 0.450 193 F N 0.813 120.766 119.950 0.006 0.000 2.100 193 F HA -0.356 4.171 4.527 -0.000 0.000 0.293 193 F C 2.071 177.822 175.800 -0.082 0.000 1.137 193 F CA 2.445 60.415 58.000 -0.050 0.000 1.252 193 F CB -0.663 38.291 39.000 -0.077 0.000 0.934 193 F HN 0.253 nan 8.300 nan 0.000 0.524 194 I N -0.213 120.414 120.570 0.095 0.000 2.229 194 I HA -0.413 3.757 4.170 -0.000 0.000 0.250 194 I C 2.429 178.501 176.117 -0.076 0.000 1.096 194 I CA 1.347 62.647 61.300 0.000 0.000 1.358 194 I CB -0.472 37.606 38.000 0.130 0.000 1.047 194 I HN 0.251 nan 8.210 nan 0.000 0.422 195 R N 0.483 120.958 120.500 -0.043 0.000 2.115 195 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 195 R C 2.186 178.454 176.300 -0.054 0.000 1.111 195 R CA 1.430 57.511 56.100 -0.032 0.000 0.976 195 R CB -0.856 29.442 30.300 -0.003 0.000 0.870 195 R HN 0.426 nan 8.270 nan 0.000 0.445 196 A N 0.831 123.577 122.820 -0.123 0.000 1.835 196 A HA -0.080 4.240 4.320 -0.000 0.000 0.213 196 A C 2.170 179.662 177.584 -0.153 0.000 1.210 196 A CA 0.743 52.737 52.037 -0.072 0.000 0.605 196 A CB -0.809 18.122 19.000 -0.114 0.000 0.860 196 A HN 0.185 nan 8.150 nan 0.000 0.447 197 L N 0.415 121.243 121.223 -0.657 0.000 2.030 197 L HA -0.300 4.040 4.340 -0.000 0.000 0.222 197 L C 2.270 179.137 176.870 -0.005 0.000 1.082 197 L CA 2.818 57.295 54.840 -0.605 0.000 0.785 197 L CB -0.610 40.991 42.059 -0.765 0.000 0.895 197 L HN 0.593 nan 8.230 nan 0.000 0.439 198 E N -1.124 119.070 120.200 -0.010 0.000 2.208 198 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 198 E C 2.001 178.516 176.600 -0.141 0.000 0.988 198 E CA 0.836 57.212 56.400 -0.040 0.000 0.828 198 E CB -0.295 29.414 29.700 0.015 0.000 0.763 198 E HN 0.647 nan 8.360 nan 0.000 0.478 199 A N 0.327 123.120 122.820 -0.046 0.000 2.206 199 A HA -0.085 4.235 4.320 -0.000 0.000 0.211 199 A C 1.138 178.692 177.584 -0.051 0.000 1.158 199 A CA 0.865 52.879 52.037 -0.037 0.000 0.761 199 A CB -0.310 18.703 19.000 0.021 0.000 0.801 199 A HN 0.166 nan 8.150 nan 0.000 0.473 200 H N -0.784 118.224 119.070 -0.103 0.000 2.586 200 H HA 0.202 4.758 4.556 -0.000 0.000 0.273 200 H C 0.636 175.860 175.328 -0.174 0.000 0.997 200 H CA 0.092 56.127 56.048 -0.022 0.000 1.177 200 H CB 0.126 30.023 29.762 0.225 0.000 1.471 200 H HN 0.358 nan 8.280 nan 0.000 0.538 201 K N 2.512 122.635 120.400 -0.462 0.000 2.473 201 K HA -0.031 4.289 4.320 -0.000 0.000 0.277 201 K C -2.160 174.246 176.600 -0.323 0.000 1.052 201 K CA -1.122 54.644 56.287 -0.869 0.000 1.114 201 K CB 0.336 32.205 32.500 -1.052 0.000 0.869 201 K HN 0.075 nan 8.250 nan 0.000 0.481 202 P HA -0.090 nan 4.420 nan 0.000 0.278 202 P C 0.043 177.307 177.300 -0.061 0.000 1.268 202 P CA -0.110 62.967 63.100 -0.040 0.000 0.813 202 P CB 0.494 32.223 31.700 0.048 0.000 1.180 203 E N -0.387 119.796 120.200 -0.028 0.000 2.013 203 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 203 E C 1.644 178.235 176.600 -0.015 0.000 0.973 203 E CA 1.436 57.819 56.400 -0.028 0.000 0.842 203 E CB -1.274 28.416 29.700 -0.017 0.000 0.801 203 E HN 0.505 nan 8.360 nan 0.000 0.476 204 G N 0.229 109.030 108.800 0.001 0.000 3.455 204 G HA2 0.342 4.302 3.960 -0.000 0.000 0.250 204 G HA3 0.342 4.302 3.960 -0.000 0.000 0.250 204 G C -0.262 174.654 174.900 0.026 0.000 1.071 204 G CA 0.165 45.271 45.100 0.010 0.000 1.812 204 G HN 0.310 nan 8.290 nan 0.000 0.643 205 A N 1.068 123.905 122.820 0.029 0.000 2.410 205 A HA 0.495 4.815 4.320 -0.000 0.000 0.292 205 A C 0.540 178.163 177.584 0.064 0.000 1.232 205 A CA -0.359 51.718 52.037 0.067 0.000 0.893 205 A CB 0.316 19.363 19.000 0.078 0.000 1.131 205 A HN 0.273 nan 8.150 nan 0.000 0.530 206 K N 2.681 123.119 120.400 0.064 0.000 2.349 206 K HA 0.506 4.826 4.320 -0.000 0.000 0.288 206 K C 0.892 177.528 176.600 0.060 0.000 1.058 206 K CA 1.492 57.810 56.287 0.051 0.000 0.953 206 K CB 0.036 32.560 32.500 0.039 0.000 0.997 206 K HN 1.692 nan 8.250 nan 0.000 0.477 207 G N 2.231 111.063 108.800 0.052 0.000 2.681 207 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 207 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 207 G C -0.564 174.383 174.900 0.079 0.000 1.353 207 G CA -0.447 44.684 45.100 0.053 0.000 0.872 207 G HN 0.642 nan 8.290 nan 0.000 0.557 208 T N 0.831 115.429 114.554 0.073 0.000 2.918 208 T HA 0.456 4.806 4.350 -0.000 0.000 0.302 208 T C 0.388 175.185 174.700 0.162 0.000 1.045 208 T CA 0.545 62.706 62.100 0.101 0.000 1.114 208 T CB 0.829 69.730 68.868 0.055 0.000 0.965 208 T HN 0.677 nan 8.240 nan 0.000 0.540 212 S N 0.406 116.013 115.700 -0.154 0.000 2.733 212 S HA 0.583 5.053 4.470 -0.000 0.000 0.294 212 S C -0.967 173.402 174.600 -0.385 0.000 1.149 212 S CA -0.710 57.331 58.200 -0.266 0.000 1.034 212 S CB 2.345 65.367 63.200 -0.297 0.000 1.015 212 S HN 0.091 nan 8.310 nan 0.000 0.486 213 V N 3.721 123.432 119.914 -0.339 0.000 2.785 213 V HA 0.550 4.670 4.120 -0.000 0.000 0.300 213 V C -0.694 175.171 176.094 -0.381 0.000 1.062 213 V CA -0.235 61.918 62.300 -0.246 0.000 1.029 213 V CB 0.433 32.206 31.823 -0.083 0.000 1.024 213 V HN 0.878 nan 8.190 nan 0.000 0.477 214 Y N 1.081 121.405 120.300 0.040 0.000 2.944 214 Y HA 0.807 5.357 4.550 -0.000 0.000 0.312 214 Y C -0.358 175.564 175.900 0.035 0.000 1.417 214 Y CA -1.047 57.080 58.100 0.046 0.000 1.105 214 Y CB 2.160 40.658 38.460 0.062 0.000 1.364 214 Y HN 0.242 nan 8.280 nan 0.000 0.540 215 V N 0.971 121.035 119.914 0.251 0.000 2.795 215 V HA 0.275 4.395 4.120 -0.000 0.000 0.272 215 V C -1.405 174.726 176.094 0.061 0.000 1.130 215 V CA -0.668 61.694 62.300 0.103 0.000 0.931 215 V CB 1.330 33.167 31.823 0.023 0.000 1.062 215 V HN 0.783 nan 8.190 nan 0.000 0.476 216 T N 2.586 117.193 114.554 0.088 0.000 2.881 216 T HA 0.554 4.904 4.350 -0.000 0.000 0.291 216 T C 0.248 174.951 174.700 0.005 0.000 0.990 216 T CA -0.420 61.686 62.100 0.010 0.000 0.976 216 T CB 1.864 70.690 68.868 -0.069 0.000 0.970 216 T HN 0.815 nan 8.240 nan 0.000 0.438 217 T N 0.236 114.766 114.554 -0.040 0.000 2.732 217 T HA 0.180 4.530 4.350 -0.000 0.000 0.287 217 T C 1.662 176.338 174.700 -0.039 0.000 0.993 217 T CA -0.405 61.663 62.100 -0.054 0.000 0.966 217 T CB 0.067 68.892 68.868 -0.072 0.000 1.047 217 T HN 0.431 nan 8.240 nan 0.000 0.527 218 T N 0.445 114.974 114.554 -0.043 0.000 2.869 218 T HA -0.049 4.301 4.350 -0.000 0.000 0.270 218 T C 0.891 175.585 174.700 -0.011 0.000 1.082 218 T CA 1.385 63.475 62.100 -0.017 0.000 1.123 218 T CB -0.409 68.463 68.868 0.007 0.000 0.856 218 T HN 0.586 nan 8.240 nan 0.000 0.499 219 M N 0.011 119.598 119.600 -0.022 0.000 4.494 219 M HA 0.355 4.835 4.480 -0.000 0.000 0.546 219 M C -0.037 176.243 176.300 -0.034 0.000 2.065 219 M CA -0.340 54.947 55.300 -0.021 0.000 0.552 219 M CB 2.057 34.657 32.600 0.001 0.000 1.463 219 M HN 0.149 nan 8.290 nan 0.000 0.596 220 G N 0.068 108.839 108.800 -0.048 0.000 2.706 220 G HA2 0.713 4.673 3.960 -0.000 0.000 0.297 220 G HA3 0.713 4.673 3.960 -0.000 0.000 0.297 220 G C -3.270 171.588 174.900 -0.070 0.000 1.403 220 G CA -1.368 43.699 45.100 -0.055 0.000 0.954 220 G HN -0.120 nan 8.290 nan 0.000 0.500 221 P HA 0.042 nan 4.420 nan 0.000 0.267 221 P C 0.687 177.931 177.300 -0.092 0.000 1.175 221 P CA 0.222 63.273 63.100 -0.083 0.000 0.763 221 P CB 0.665 32.325 31.700 -0.067 0.000 0.795 222 S N 1.045 116.680 115.700 -0.108 0.000 2.612 222 S HA 0.239 4.709 4.470 -0.000 0.000 0.253 222 S C -0.342 174.239 174.600 -0.031 0.000 1.346 222 S CA -0.296 57.851 58.200 -0.088 0.000 0.976 222 S CB 0.052 63.138 63.200 -0.190 0.000 0.949 222 S HN 0.202 nan 8.310 nan 0.000 0.584 223 V N 3.304 123.251 119.914 0.056 0.000 2.629 223 V HA 0.311 4.431 4.120 -0.000 0.000 0.263 223 V C -0.375 175.815 176.094 0.160 0.000 0.959 223 V CA -0.782 61.506 62.300 -0.020 0.000 0.869 223 V CB 0.905 32.625 31.823 -0.172 0.000 1.060 223 V HN 0.802 nan 8.190 nan 0.000 0.474 224 R N 4.441 125.096 120.500 0.257 0.000 2.561 224 R HA 0.159 4.499 4.340 -0.000 0.000 0.347 224 R C -0.288 176.126 176.300 0.191 0.000 0.916 224 R CA 0.459 56.656 56.100 0.163 0.000 1.063 224 R CB -0.369 30.018 30.300 0.145 0.000 0.916 224 R HN 0.816 nan 8.270 nan 0.000 0.410 225 I N 1.191 121.803 120.570 0.069 0.000 2.436 225 I HA 0.465 4.635 4.170 -0.000 0.000 0.289 225 I C -0.309 175.808 176.117 0.001 0.000 1.010 225 I CA -1.328 60.025 61.300 0.089 0.000 1.098 225 I CB 2.020 40.085 38.000 0.107 0.000 1.266 225 I HN 0.417 nan 8.210 nan 0.000 0.434 226 N N 7.697 126.391 118.700 -0.009 0.000 2.395 226 N HA 0.167 4.907 4.740 -0.000 0.000 0.246 226 N C -1.473 174.034 175.510 -0.004 0.000 1.246 226 N CA -0.953 52.068 53.050 -0.048 0.000 0.879 226 N CB 0.773 39.223 38.487 -0.061 0.000 1.098 226 N HN 0.503 nan 8.380 nan 0.000 0.444 227 P HA -0.106 nan 4.420 nan 0.000 0.218 227 P C -0.044 177.412 177.300 0.260 0.000 1.152 227 P CA 1.565 64.735 63.100 0.117 0.000 0.826 227 P CB -0.015 31.766 31.700 0.136 0.000 0.790 228 H N -0.253 118.827 119.070 0.017 0.000 2.536 228 H HA 0.191 4.747 4.556 -0.000 0.000 0.276 228 H C 0.884 176.222 175.328 0.017 0.000 1.019 228 H CA -0.511 55.547 56.048 0.017 0.000 1.159 228 H CB 0.214 29.982 29.762 0.011 0.000 1.373 228 H HN 0.257 nan 8.280 nan 0.000 0.584 229 S N 0.000 115.778 115.700 0.130 0.000 2.498 229 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 229 S CA 0.000 58.249 58.200 0.081 0.000 1.107 229 S CB 0.000 63.232 63.200 0.054 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517