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 3ci0_1_K DATA FIRST_RESID 29 DATA SEQUENCE GRTRSQQEYQ QALWYSASAE SLALSALSLS LKNEKRVHLE QPWASGPRFF DATA SEQUENCE PLPQGQIAVT LRDAQAcFNL NALAQPTTAS RPLAVQQLIA LISRLDVPAY DATA SEQUENCE RAELIAESLW EFIDEDRSVQ TRLGREDSEY LARSVPFYAA NQPLADISEM DATA SEQUENCE RVVQGMDAGL YQKLKPLVcA LPMTRQQINI NTLDVTQSVI LEALFDXXXX DATA SEQUENCE XXXARALLQQ RPAKGWEDVD QFLAQPLLAD VDERTKKQLK TVLSVDSNYF DATA SEQUENCE WLRSDITVNE IELTMNSLIV RMGPQHFSVL WHQTGES 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 29 G C 0.000 174.913 174.900 0.021 0.000 0.946 29 G CA 0.000 45.111 45.100 0.018 0.000 0.502 30 R N 0.823 121.334 120.500 0.018 0.000 2.189 30 R HA 0.019 4.364 4.340 0.009 0.000 0.218 30 R C 2.253 178.571 176.300 0.029 0.000 1.074 30 R CA 1.754 57.866 56.100 0.019 0.000 0.991 30 R CB -0.255 30.052 30.300 0.012 0.000 0.883 30 R HN 0.354 nan 8.270 nan 0.000 0.457 31 T N 0.364 114.937 114.554 0.030 0.000 2.708 31 T HA -0.144 4.212 4.350 0.009 0.000 0.266 31 T C 1.767 176.495 174.700 0.046 0.000 1.037 31 T CA 1.173 63.295 62.100 0.037 0.000 1.146 31 T CB -0.190 68.697 68.868 0.032 0.000 0.865 31 T HN 0.310 nan 8.240 nan 0.000 0.435 32 R N 0.944 121.470 120.500 0.044 0.000 2.070 32 R HA -0.103 4.242 4.340 0.009 0.000 0.233 32 R C 2.646 178.985 176.300 0.065 0.000 1.137 32 R CA 1.807 57.938 56.100 0.051 0.000 0.945 32 R CB -0.422 29.904 30.300 0.044 0.000 0.845 32 R HN 0.270 nan 8.270 nan 0.000 0.430 33 S N 0.682 116.418 115.700 0.059 0.000 2.356 33 S HA -0.234 4.242 4.470 0.009 0.000 0.223 33 S C 1.843 176.505 174.600 0.103 0.000 1.032 33 S CA 1.585 59.828 58.200 0.072 0.000 1.005 33 S CB -0.304 62.922 63.200 0.043 0.000 0.867 33 S HN 0.436 nan 8.310 nan 0.000 0.449 34 Q N 1.117 120.970 119.800 0.087 0.000 2.050 34 Q HA -0.220 4.126 4.340 0.009 0.000 0.202 34 Q C 2.343 178.418 176.000 0.125 0.000 0.980 34 Q CA 1.714 57.585 55.803 0.113 0.000 0.840 34 Q CB -0.226 28.558 28.738 0.077 0.000 0.898 34 Q HN 0.662 nan 8.270 nan 0.000 0.424 35 Q N 0.091 119.949 119.800 0.097 0.000 2.096 35 Q HA -0.264 4.082 4.340 0.009 0.000 0.204 35 Q C 1.666 177.726 176.000 0.100 0.000 0.982 35 Q CA 1.972 57.831 55.803 0.093 0.000 0.850 35 Q CB -0.037 28.747 28.738 0.077 0.000 0.901 35 Q HN 0.507 nan 8.270 nan 0.000 0.422 36 E N -0.715 119.554 120.200 0.114 0.000 2.072 36 E HA -0.196 4.159 4.350 0.009 0.000 0.191 36 E C 1.783 178.470 176.600 0.146 0.000 0.985 36 E CA 1.150 57.629 56.400 0.132 0.000 0.801 36 E CB -0.215 29.565 29.700 0.134 0.000 0.750 36 E HN 0.438 nan 8.360 nan 0.000 0.452 37 Y N 1.905 122.224 120.300 0.031 0.000 2.145 37 Y HA -0.243 4.313 4.550 0.009 0.000 0.286 37 Y C 2.156 178.026 175.900 -0.050 0.000 1.145 37 Y CA 1.756 59.857 58.100 0.001 0.000 1.148 37 Y CB -0.190 38.263 38.460 -0.011 0.000 0.981 37 Y HN -0.014 nan 8.280 nan 0.000 0.507 38 Q N -0.442 119.291 119.800 -0.111 0.000 2.096 38 Q HA -0.350 3.995 4.340 0.009 0.000 0.208 38 Q C 2.308 178.149 176.000 -0.264 0.000 0.993 38 Q CA 2.236 57.889 55.803 -0.250 0.000 0.862 38 Q CB -0.284 28.452 28.738 -0.004 0.000 0.915 38 Q HN 0.475 nan 8.270 nan 0.000 0.416 39 Q N -0.110 119.656 119.800 -0.057 0.000 2.167 39 Q HA -0.079 4.267 4.340 0.009 0.000 0.202 39 Q C 1.749 177.595 176.000 -0.256 0.000 0.970 39 Q CA 1.398 57.132 55.803 -0.116 0.000 0.855 39 Q CB -0.208 28.495 28.738 -0.058 0.000 0.911 39 Q HN 0.398 nan 8.270 nan 0.000 0.438 40 A N -0.048 122.720 122.820 -0.086 0.000 1.930 40 A HA -0.103 4.223 4.320 0.009 0.000 0.217 40 A C 1.936 179.413 177.584 -0.178 0.000 1.175 40 A CA 1.199 53.240 52.037 0.007 0.000 0.627 40 A CB -0.590 18.423 19.000 0.022 0.000 0.815 40 A HN 0.448 nan 8.150 nan 0.000 0.443 41 L N -2.810 118.123 121.223 -0.483 0.000 2.156 41 L HA -0.155 4.191 4.340 0.009 0.000 0.208 41 L C 2.491 179.128 176.870 -0.389 0.000 1.095 41 L CA 0.919 55.436 54.840 -0.539 0.000 0.770 41 L CB -0.517 41.062 42.059 -0.799 0.000 0.914 41 L HN 0.610 nan 8.230 nan 0.000 0.439 42 W N -1.169 119.985 121.300 -0.243 0.000 2.436 42 W HA -0.134 4.530 4.660 0.008 0.000 0.284 42 W C 2.388 178.812 176.519 -0.158 0.000 1.225 42 W CA -0.033 57.175 57.345 -0.229 0.000 1.271 42 W CB -0.190 29.074 29.460 -0.327 0.000 1.114 42 W HN 0.033 nan 8.180 nan 0.000 0.559 43 Y N 0.353 120.752 120.300 0.164 0.000 2.352 43 Y HA -0.250 4.305 4.550 0.009 0.000 0.292 43 Y C 2.721 178.652 175.900 0.053 0.000 1.136 43 Y CA 1.180 59.336 58.100 0.093 0.000 1.227 43 Y CB -1.419 37.084 38.460 0.072 0.000 0.991 43 Y HN -0.049 nan 8.280 nan 0.000 0.545 44 S N -0.088 115.698 115.700 0.143 0.000 2.387 44 S HA -0.136 4.340 4.470 0.009 0.000 0.226 44 S C 2.289 176.945 174.600 0.093 0.000 1.026 44 S CA 0.840 59.082 58.200 0.070 0.000 0.972 44 S CB -0.626 62.548 63.200 -0.043 0.000 0.814 44 S HN 0.313 nan 8.310 nan 0.000 0.477 45 A N 1.421 124.311 122.820 0.118 0.000 1.933 45 A HA 0.042 4.367 4.320 0.009 0.000 0.218 45 A C 2.451 180.121 177.584 0.144 0.000 1.175 45 A CA 1.820 53.960 52.037 0.172 0.000 0.628 45 A CB -1.177 18.002 19.000 0.298 0.000 0.814 45 A HN 0.597 nan 8.150 nan 0.000 0.444 46 S N 0.088 115.878 115.700 0.151 0.000 2.348 46 S HA -0.056 4.419 4.470 0.009 0.000 0.221 46 S C 2.375 176.989 174.600 0.023 0.000 1.033 46 S CA 1.209 59.465 58.200 0.093 0.000 1.010 46 S CB -0.610 62.684 63.200 0.156 0.000 0.891 46 S HN 0.824 nan 8.310 nan 0.000 0.442 47 A N 1.657 124.506 122.820 0.049 0.000 1.903 47 A HA -0.253 4.072 4.320 0.009 0.000 0.219 47 A C 2.029 179.619 177.584 0.009 0.000 1.191 47 A CA 1.991 54.038 52.037 0.016 0.000 0.638 47 A CB -0.776 18.262 19.000 0.064 0.000 0.823 47 A HN 0.579 nan 8.150 nan 0.000 0.451 48 E N -0.308 119.919 120.200 0.045 0.000 2.077 48 E HA -0.110 4.246 4.350 0.009 0.000 0.193 48 E C 2.353 178.958 176.600 0.008 0.000 0.989 48 E CA 1.258 57.683 56.400 0.042 0.000 0.800 48 E CB -0.145 29.608 29.700 0.088 0.000 0.746 48 E HN 0.620 nan 8.360 nan 0.000 0.452 49 S N 0.979 116.686 115.700 0.011 0.000 2.383 49 S HA -0.166 4.309 4.470 0.009 0.000 0.229 49 S C 1.866 176.436 174.600 -0.050 0.000 1.030 49 S CA 0.761 58.956 58.200 -0.007 0.000 1.002 49 S CB -0.198 63.002 63.200 0.001 0.000 0.829 49 S HN 0.135 nan 8.310 nan 0.000 0.467 50 L N 2.015 123.185 121.223 -0.088 0.000 2.027 50 L HA 0.052 4.398 4.340 0.009 0.000 0.206 50 L C 2.434 179.243 176.870 -0.101 0.000 1.074 50 L CA 1.817 56.577 54.840 -0.132 0.000 0.745 50 L CB -1.324 40.587 42.059 -0.247 0.000 0.898 50 L HN 0.238 nan 8.230 nan 0.000 0.433 51 A N -0.264 122.506 122.820 -0.083 0.000 1.873 51 A HA -0.247 4.078 4.320 0.009 0.000 0.218 51 A C 2.267 179.740 177.584 -0.186 0.000 1.193 51 A CA 2.357 54.331 52.037 -0.105 0.000 0.629 51 A CB -1.111 17.849 19.000 -0.067 0.000 0.826 51 A HN 0.515 nan 8.150 nan 0.000 0.447 52 L N -0.953 120.187 121.223 -0.139 0.000 2.131 52 L HA -0.162 4.183 4.340 0.009 0.000 0.210 52 L C 2.859 179.637 176.870 -0.153 0.000 1.092 52 L CA 1.373 56.125 54.840 -0.146 0.000 0.759 52 L CB -0.570 41.476 42.059 -0.021 0.000 0.903 52 L HN 0.413 nan 8.230 nan 0.000 0.435 53 S N -0.296 115.339 115.700 -0.107 0.000 2.348 53 S HA -0.154 4.322 4.470 0.009 0.000 0.221 53 S C 2.186 176.714 174.600 -0.119 0.000 1.033 53 S CA 1.311 59.461 58.200 -0.083 0.000 1.010 53 S CB -0.141 63.020 63.200 -0.065 0.000 0.891 53 S HN 0.477 nan 8.310 nan 0.000 0.442 54 A N 1.164 123.903 122.820 -0.136 0.000 1.908 54 A HA -0.037 4.289 4.320 0.009 0.000 0.218 54 A C 2.149 179.599 177.584 -0.224 0.000 1.181 54 A CA 1.336 53.298 52.037 -0.125 0.000 0.627 54 A CB -0.785 18.168 19.000 -0.079 0.000 0.818 54 A HN 0.520 nan 8.150 nan 0.000 0.445 55 L N -0.574 120.381 121.223 -0.447 0.000 2.046 55 L HA -0.168 4.177 4.340 0.009 0.000 0.208 55 L C 2.903 179.357 176.870 -0.692 0.000 1.077 55 L CA 1.528 55.858 54.840 -0.850 0.000 0.747 55 L CB -0.428 40.661 42.059 -1.618 0.000 0.896 55 L HN 0.342 nan 8.230 nan 0.000 0.432 56 S N -0.100 115.355 115.700 -0.409 0.000 2.368 56 S HA -0.171 4.304 4.470 0.009 0.000 0.225 56 S C 1.804 176.407 174.600 0.005 0.000 1.030 56 S CA 1.165 59.369 58.200 0.006 0.000 0.999 56 S CB -0.313 62.952 63.200 0.109 0.000 0.844 56 S HN 0.209 nan 8.310 nan 0.000 0.459 57 L N 2.220 123.416 121.223 -0.045 0.000 2.056 57 L HA -0.032 4.314 4.340 0.009 0.000 0.207 57 L C 2.436 179.302 176.870 -0.008 0.000 1.078 57 L CA 2.141 56.971 54.840 -0.016 0.000 0.749 57 L CB -1.099 40.946 42.059 -0.024 0.000 0.901 57 L HN 0.422 nan 8.230 nan 0.000 0.433 58 S N -1.802 113.882 115.700 -0.027 0.000 2.436 58 S HA -0.034 4.442 4.470 0.009 0.000 0.228 58 S C 1.690 176.316 174.600 0.043 0.000 1.014 58 S CA 0.736 58.944 58.200 0.013 0.000 0.950 58 S CB -0.443 62.781 63.200 0.040 0.000 0.784 58 S HN 0.439 nan 8.310 nan 0.000 0.504 59 L N 1.307 122.548 121.223 0.031 0.000 2.640 59 L HA 0.295 4.641 4.340 0.009 0.000 0.230 59 L C 2.170 179.107 176.870 0.112 0.000 1.123 59 L CA -0.060 54.835 54.840 0.090 0.000 0.900 59 L CB -0.034 42.097 42.059 0.120 0.000 1.146 59 L HN 0.400 nan 8.230 nan 0.000 0.484 60 K N -0.406 120.047 120.400 0.089 0.000 2.032 60 K HA -0.150 4.175 4.320 0.009 0.000 0.209 60 K C 1.059 177.696 176.600 0.062 0.000 1.048 60 K CA 1.634 57.970 56.287 0.082 0.000 0.927 60 K CB -0.147 32.389 32.500 0.060 0.000 0.712 60 K HN 0.133 nan 8.250 nan 0.000 0.441 61 N N 0.786 119.520 118.700 0.057 0.000 2.238 61 N HA 0.092 4.837 4.740 0.009 0.000 0.222 61 N C -0.886 174.660 175.510 0.060 0.000 1.133 61 N CA 0.119 53.199 53.050 0.050 0.000 0.854 61 N CB 0.657 39.168 38.487 0.041 0.000 1.041 61 N HN 0.267 nan 8.380 nan 0.000 0.510 62 E N 0.376 120.621 120.200 0.075 0.000 2.191 62 E HA 0.130 4.486 4.350 0.009 0.000 0.278 62 E C 0.774 177.430 176.600 0.092 0.000 0.972 62 E CA -0.213 56.244 56.400 0.094 0.000 0.804 62 E CB 1.796 31.563 29.700 0.111 0.000 1.110 62 E HN 0.265 nan 8.360 nan 0.000 0.394 63 K N 1.691 122.148 120.400 0.096 0.000 2.367 63 K HA 0.183 4.509 4.320 0.009 0.000 0.194 63 K C 0.506 177.167 176.600 0.102 0.000 1.027 63 K CA 0.184 56.520 56.287 0.082 0.000 1.075 63 K CB 0.801 33.342 32.500 0.068 0.000 0.845 63 K HN 0.188 nan 8.250 nan 0.000 0.529 64 R N 0.274 120.861 120.500 0.146 0.000 2.930 64 R HA 0.544 4.889 4.340 0.009 0.000 0.257 64 R C -1.200 175.231 176.300 0.217 0.000 1.107 64 R CA -1.084 55.125 56.100 0.180 0.000 0.999 64 R CB 2.222 32.655 30.300 0.221 0.000 1.209 64 R HN -0.172 nan 8.270 nan 0.000 0.486 65 V N 1.941 122.000 119.914 0.241 0.000 2.409 65 V HA 0.312 4.437 4.120 0.009 0.000 0.290 65 V C -1.081 175.242 176.094 0.381 0.000 1.017 65 V CA -0.697 61.782 62.300 0.299 0.000 0.841 65 V CB 0.902 32.860 31.823 0.225 0.000 1.003 65 V HN 0.910 nan 8.190 nan 0.000 0.426 66 H N 2.482 121.778 119.070 0.376 0.000 2.977 66 H HA 0.648 5.202 4.556 -0.003 0.000 0.350 66 H C -0.127 175.282 175.328 0.136 0.000 1.238 66 H CA -1.018 55.172 56.048 0.236 0.000 1.124 66 H CB 1.418 31.245 29.762 0.110 0.000 1.866 66 H HN 0.224 nan 8.280 nan 0.000 0.550 67 L N -0.078 121.243 121.223 0.164 0.000 2.554 67 L HA 0.153 4.498 4.340 0.009 0.000 0.226 67 L C 2.053 178.819 176.870 -0.174 0.000 1.137 67 L CA 1.196 55.969 54.840 -0.112 0.000 0.863 67 L CB -0.509 41.531 42.059 -0.032 0.000 0.985 67 L HN 0.966 nan 8.230 nan 0.000 0.451 68 E N -0.012 120.234 120.200 0.075 0.000 2.479 68 E HA 0.040 4.395 4.350 0.009 0.000 0.193 68 E C 0.694 177.202 176.600 -0.153 0.000 1.049 68 E CA -0.093 56.317 56.400 0.018 0.000 0.870 68 E CB -0.245 29.566 29.700 0.185 0.000 0.944 68 E HN 0.532 nan 8.360 nan 0.000 0.492 69 Q N 0.036 119.548 119.800 -0.479 0.000 2.327 69 Q HA 0.200 4.546 4.340 0.009 0.000 0.254 69 Q C -1.615 174.079 176.000 -0.510 0.000 0.952 69 Q CA -1.855 53.673 55.803 -0.458 0.000 0.884 69 Q CB 1.436 29.934 28.738 -0.399 0.000 1.224 69 Q HN 0.043 nan 8.270 nan 0.000 0.422 70 P HA -0.256 nan 4.420 nan 0.000 0.217 70 P C 0.802 177.975 177.300 -0.210 0.000 1.151 70 P CA 1.462 64.445 63.100 -0.196 0.000 0.849 70 P CB -0.163 31.488 31.700 -0.082 0.000 0.787 71 W N -0.295 120.918 121.300 -0.144 0.000 2.364 71 W HA -0.015 4.651 4.660 0.010 0.000 0.281 71 W C 1.250 177.709 176.519 -0.099 0.000 1.219 71 W CA 0.918 58.161 57.345 -0.171 0.000 1.220 71 W CB -1.621 27.660 29.460 -0.300 0.000 1.127 71 W HN -0.074 nan 8.180 nan 0.000 0.556 72 A N 0.938 123.149 122.820 -1.015 0.000 2.278 72 A HA 0.207 4.533 4.320 0.009 0.000 0.212 72 A C 0.693 178.040 177.584 -0.394 0.000 1.213 72 A CA 0.063 51.525 52.037 -0.958 0.000 0.840 72 A CB -0.514 17.566 19.000 -1.535 0.000 0.866 72 A HN 0.089 nan 8.150 nan 0.000 0.489 73 S N -0.017 115.524 115.700 -0.265 0.000 2.457 73 S HA 0.649 5.124 4.470 0.009 0.000 0.289 73 S C 0.284 174.829 174.600 -0.092 0.000 1.163 73 S CA 0.094 58.204 58.200 -0.150 0.000 1.078 73 S CB 1.360 64.482 63.200 -0.129 0.000 0.987 73 S HN 0.818 nan 8.310 nan 0.000 0.482 74 G N 2.679 111.434 108.800 -0.074 0.000 2.550 74 G HA2 0.642 4.607 3.960 0.009 0.000 0.293 74 G HA3 0.642 4.607 3.960 0.009 0.000 0.293 74 G C -3.300 171.559 174.900 -0.068 0.000 1.402 74 G CA -0.915 44.136 45.100 -0.081 0.000 0.784 74 G HN 0.526 nan 8.290 nan 0.000 0.482 75 P HA 0.601 nan 4.420 nan 0.000 0.276 75 P C -0.561 176.419 177.300 -0.534 0.000 1.252 75 P CA -0.559 62.339 63.100 -0.338 0.000 0.802 75 P CB 0.769 32.171 31.700 -0.495 0.000 1.035 76 R N 0.236 120.414 120.500 -0.537 0.000 2.474 76 R HA 0.609 4.954 4.340 0.009 0.000 0.295 76 R C -0.758 175.014 176.300 -0.879 0.000 0.980 76 R CA -0.408 55.359 56.100 -0.555 0.000 0.934 76 R CB 0.794 30.985 30.300 -0.182 0.000 1.101 76 R HN 0.372 nan 8.270 nan 0.000 0.469 77 F N 2.164 121.794 119.950 -0.534 0.000 2.520 77 F HA 0.509 5.041 4.527 0.009 0.000 0.322 77 F C -0.552 174.756 175.800 -0.819 0.000 1.103 77 F CA -0.760 56.988 58.000 -0.420 0.000 0.926 77 F CB 1.271 40.140 39.000 -0.219 0.000 1.154 77 F HN 0.286 nan 8.300 nan 0.000 0.453 78 F N 2.843 122.872 119.950 0.132 0.000 2.547 78 F HA 0.525 5.056 4.527 0.007 0.000 0.316 78 F C -2.489 173.323 175.800 0.021 0.000 1.121 78 F CA -2.570 55.465 58.000 0.059 0.000 0.911 78 F CB 1.784 40.797 39.000 0.022 0.000 1.179 78 F HN 0.177 nan 8.300 nan 0.000 0.443 79 P HA 0.355 nan 4.420 nan 0.000 0.275 79 P C -1.028 176.275 177.300 0.006 0.000 1.228 79 P CA -0.073 63.059 63.100 0.054 0.000 0.786 79 P CB 1.545 33.267 31.700 0.038 0.000 0.927 80 L N 3.262 124.431 121.223 -0.089 0.000 2.333 80 L HA 0.503 4.849 4.340 0.009 0.000 0.263 80 L C -2.377 174.435 176.870 -0.097 0.000 1.014 80 L CA -2.889 51.838 54.840 -0.189 0.000 0.820 80 L CB 1.971 43.648 42.059 -0.635 0.000 1.352 80 L HN 0.137 nan 8.230 nan 0.000 0.421 81 P HA 0.044 nan 4.420 nan 0.000 0.261 81 P C -0.688 176.633 177.300 0.035 0.000 1.183 81 P CA 0.327 63.448 63.100 0.035 0.000 0.761 81 P CB 0.341 32.097 31.700 0.093 0.000 0.785 82 Q N 0.059 119.876 119.800 0.028 0.000 2.481 82 Q HA -0.194 4.152 4.340 0.009 0.000 0.258 82 Q C 0.666 176.677 176.000 0.018 0.000 0.961 82 Q CA 1.160 56.984 55.803 0.035 0.000 1.121 82 Q CB -2.003 26.774 28.738 0.066 0.000 1.503 82 Q HN 0.826 nan 8.270 nan 0.000 0.544 83 G N -0.635 108.151 108.800 -0.025 0.000 2.435 83 G HA2 0.526 4.492 3.960 0.009 0.000 0.296 83 G HA3 0.526 4.492 3.960 0.009 0.000 0.296 83 G C -1.837 173.023 174.900 -0.066 0.000 1.240 83 G CA -0.110 44.966 45.100 -0.040 0.000 0.872 83 G HN 0.235 nan 8.290 nan 0.000 0.480 84 Q N -1.521 118.245 119.800 -0.057 0.000 2.633 84 Q HA 0.664 5.010 4.340 0.009 0.000 0.289 84 Q C -1.308 174.708 176.000 0.027 0.000 0.940 84 Q CA -1.083 54.714 55.803 -0.010 0.000 0.785 84 Q CB 1.834 30.603 28.738 0.051 0.000 1.467 84 Q HN 1.258 nan 8.270 nan 0.000 0.401 85 I N -1.545 119.087 120.570 0.103 0.000 2.530 85 I HA 0.971 5.147 4.170 0.009 0.000 0.297 85 I C -0.901 175.341 176.117 0.210 0.000 1.011 85 I CA -1.123 60.265 61.300 0.147 0.000 1.107 85 I CB 2.199 40.282 38.000 0.139 0.000 1.285 85 I HN 0.750 nan 8.210 nan 0.000 0.436 86 A N 5.312 128.216 122.820 0.140 0.000 2.343 86 A HA 0.832 5.158 4.320 0.009 0.000 0.316 86 A C -0.562 177.002 177.584 -0.034 0.000 1.104 86 A CA -0.614 51.408 52.037 -0.025 0.000 0.768 86 A CB 1.521 20.564 19.000 0.071 0.000 1.213 86 A HN 1.179 nan 8.150 nan 0.000 0.456 87 V N 0.018 119.873 119.914 -0.099 0.000 2.656 87 V HA 0.946 5.072 4.120 0.009 0.000 0.307 87 V C -0.513 175.549 176.094 -0.054 0.000 1.051 87 V CA -0.369 61.923 62.300 -0.014 0.000 0.893 87 V CB 1.443 33.306 31.823 0.066 0.000 0.999 87 V HN 0.786 nan 8.190 nan 0.000 0.426 88 T N 5.745 120.304 114.554 0.010 0.000 2.921 88 T HA 0.654 5.009 4.350 0.009 0.000 0.297 88 T C -0.624 174.147 174.700 0.119 0.000 1.013 88 T CA -0.354 61.770 62.100 0.041 0.000 0.990 88 T CB 1.513 70.401 68.868 0.034 0.000 1.023 88 T HN 0.720 nan 8.240 nan 0.000 0.447 89 L N 3.478 124.807 121.223 0.176 0.000 2.309 89 L HA 0.704 5.049 4.340 0.009 0.000 0.282 89 L C 0.147 177.268 176.870 0.420 0.000 1.036 89 L CA -0.947 54.055 54.840 0.270 0.000 0.806 89 L CB 0.971 43.188 42.059 0.263 0.000 1.220 89 L HN 0.347 nan 8.230 nan 0.000 0.429 90 R N 0.850 121.603 120.500 0.422 0.000 2.837 90 R HA 0.300 4.646 4.340 0.009 0.000 0.271 90 R C -1.353 175.143 176.300 0.328 0.000 0.993 90 R CA -1.056 55.324 56.100 0.466 0.000 0.931 90 R CB 1.646 32.165 30.300 0.365 0.000 1.206 90 R HN 0.440 nan 8.270 nan 0.000 0.474 91 D N 1.255 121.790 120.400 0.225 0.000 2.339 91 D HA 0.177 4.822 4.640 0.009 0.000 0.256 91 D C 0.816 177.059 176.300 -0.095 0.000 1.214 91 D CA 0.065 53.960 54.000 -0.175 0.000 0.877 91 D CB 1.321 42.085 40.800 -0.059 0.000 1.111 91 D HN 0.564 nan 8.370 nan 0.000 0.478 92 A N 4.026 126.661 122.820 -0.309 0.000 2.121 92 A HA -0.143 4.182 4.320 0.009 0.000 0.218 92 A C 1.725 179.227 177.584 -0.136 0.000 1.154 92 A CA 1.016 52.896 52.037 -0.261 0.000 0.679 92 A CB -0.175 18.354 19.000 -0.786 0.000 0.795 92 A HN 0.697 nan 8.150 nan 0.000 0.458 93 Q N -0.772 118.914 119.800 -0.190 0.000 2.365 93 Q HA 0.268 4.613 4.340 0.009 0.000 0.203 93 Q C 0.741 176.718 176.000 -0.040 0.000 0.929 93 Q CA 0.207 55.942 55.803 -0.114 0.000 0.948 93 Q CB 0.080 28.736 28.738 -0.136 0.000 1.043 93 Q HN 0.573 nan 8.270 nan 0.000 0.505 94 A N 0.914 123.741 122.820 0.012 0.000 3.074 94 A HA 0.320 4.646 4.320 0.009 0.000 0.251 94 A C -0.063 177.578 177.584 0.095 0.000 1.695 94 A CA -0.303 51.776 52.037 0.070 0.000 1.343 94 A CB -1.081 17.988 19.000 0.115 0.000 1.078 94 A HN 0.487 nan 8.150 nan 0.000 0.644 95 c N -2.940 115.708 118.600 0.080 0.000 3.231 95 c HA 0.633 5.209 4.570 0.009 0.000 0.343 95 c C -0.816 173.346 174.090 0.120 0.000 1.349 95 c CA -1.408 54.992 56.329 0.118 0.000 1.209 95 c CB 0.017 42.609 42.510 0.138 0.000 1.475 95 c HN 0.655 nan 8.230 nan 0.000 0.460 96 F N 3.112 123.074 119.950 0.020 0.000 2.413 96 F HA 0.444 4.976 4.527 0.009 0.000 0.359 96 F C 0.560 176.364 175.800 0.007 0.000 1.122 96 F CA 0.224 58.227 58.000 0.005 0.000 1.160 96 F CB 0.305 39.305 39.000 0.001 0.000 1.146 96 F HN 0.810 nan 8.300 nan 0.000 0.514 97 N N 6.383 124.892 118.700 -0.319 0.000 2.405 97 N HA 0.066 4.811 4.740 0.009 0.000 0.260 97 N C 0.765 176.175 175.510 -0.168 0.000 1.152 97 N CA 0.121 53.056 53.050 -0.191 0.000 0.948 97 N CB 0.562 38.914 38.487 -0.224 0.000 1.111 97 N HN 0.839 nan 8.380 nan 0.000 0.485 98 L N 2.357 123.641 121.223 0.101 0.000 2.191 98 L HA -0.094 4.252 4.340 0.009 0.000 0.212 98 L C 1.187 178.120 176.870 0.104 0.000 1.103 98 L CA 0.620 55.576 54.840 0.193 0.000 0.769 98 L CB -0.276 41.900 42.059 0.195 0.000 0.908 98 L HN 0.530 nan 8.230 nan 0.000 0.438 99 N N 0.460 119.183 118.700 0.039 0.000 2.571 99 N HA -0.051 4.694 4.740 0.009 0.000 0.189 99 N C 1.747 177.250 175.510 -0.012 0.000 1.154 99 N CA 0.891 53.957 53.050 0.027 0.000 0.907 99 N CB 0.018 38.510 38.487 0.008 0.000 0.977 99 N HN 0.271 nan 8.380 nan 0.000 0.449 100 A N 0.495 123.273 122.820 -0.070 0.000 2.070 100 A HA -0.050 4.275 4.320 0.009 0.000 0.220 100 A C 2.095 179.661 177.584 -0.031 0.000 1.159 100 A CA 0.691 52.670 52.037 -0.097 0.000 0.656 100 A CB -0.471 18.393 19.000 -0.226 0.000 0.800 100 A HN 0.265 nan 8.150 nan 0.000 0.453 101 L N -1.174 120.067 121.223 0.030 0.000 2.376 101 L HA -0.091 4.254 4.340 0.009 0.000 0.219 101 L C 2.711 179.682 176.870 0.168 0.000 1.133 101 L CA 0.629 55.509 54.840 0.067 0.000 0.816 101 L CB -0.335 41.816 42.059 0.153 0.000 0.933 101 L HN 0.430 nan 8.230 nan 0.000 0.449 102 A N -0.887 122.004 122.820 0.119 0.000 2.167 102 A HA -0.094 4.231 4.320 0.009 0.000 0.214 102 A C 1.275 178.914 177.584 0.093 0.000 1.151 102 A CA 0.058 52.164 52.037 0.116 0.000 0.735 102 A CB -0.278 18.764 19.000 0.070 0.000 0.802 102 A HN 0.391 nan 8.150 nan 0.000 0.467 103 Q N 1.447 121.284 119.800 0.062 0.000 2.300 103 Q HA 0.141 4.486 4.340 0.009 0.000 0.280 103 Q C -2.203 173.840 176.000 0.072 0.000 1.033 103 Q CA -1.793 54.033 55.803 0.039 0.000 0.903 103 Q CB 0.535 29.272 28.738 -0.001 0.000 1.195 103 Q HN 0.234 nan 8.270 nan 0.000 0.386 104 P HA -0.036 nan 4.420 nan 0.000 0.262 104 P C -0.845 176.496 177.300 0.069 0.000 1.199 104 P CA 0.250 63.392 63.100 0.070 0.000 0.763 104 P CB 1.006 32.732 31.700 0.043 0.000 0.790 105 T N 0.958 115.577 114.554 0.109 0.000 2.887 105 T HA 0.522 4.877 4.350 0.009 0.000 0.292 105 T C -0.291 174.479 174.700 0.116 0.000 1.087 105 T CA -0.319 61.839 62.100 0.098 0.000 1.009 105 T CB 1.578 70.507 68.868 0.100 0.000 1.203 105 T HN 0.259 nan 8.240 nan 0.000 0.518 106 T N 1.059 115.668 114.554 0.093 0.000 3.714 106 T HA 0.622 4.977 4.350 0.009 0.000 0.309 106 T C -0.628 174.124 174.700 0.086 0.000 0.958 106 T CA 0.155 62.310 62.100 0.091 0.000 1.010 106 T CB -0.601 68.302 68.868 0.057 0.000 1.202 106 T HN 0.843 nan 8.240 nan 0.000 0.476 107 A N -0.189 122.691 122.820 0.100 0.000 2.355 107 A HA 0.736 5.061 4.320 0.009 0.000 0.324 107 A C 1.309 178.977 177.584 0.140 0.000 1.117 107 A CA -0.396 51.689 52.037 0.079 0.000 0.785 107 A CB 1.192 20.208 19.000 0.026 0.000 1.254 107 A HN 0.263 nan 8.150 nan 0.000 0.453 108 S N 0.187 115.962 115.700 0.124 0.000 2.402 108 S HA -0.122 4.354 4.470 0.009 0.000 0.233 108 S C 1.075 175.799 174.600 0.207 0.000 1.030 108 S CA 1.821 60.125 58.200 0.173 0.000 1.003 108 S CB -0.133 63.130 63.200 0.104 0.000 0.813 108 S HN 0.669 nan 8.310 nan 0.000 0.477 109 R N 1.367 121.898 120.500 0.051 0.000 2.625 109 R HA 0.241 4.586 4.340 0.009 0.000 0.286 109 R C -3.070 173.105 176.300 -0.207 0.000 1.406 109 R CA -1.698 54.339 56.100 -0.106 0.000 1.052 109 R CB 1.055 31.328 30.300 -0.046 0.000 1.203 109 R HN 0.078 nan 8.270 nan 0.000 0.502 110 P HA -0.068 nan 4.420 nan 0.000 0.272 110 P C 0.619 177.785 177.300 -0.224 0.000 1.248 110 P CA -0.467 62.461 63.100 -0.287 0.000 0.799 110 P CB 0.796 32.262 31.700 -0.390 0.000 0.997 111 L N 1.139 122.277 121.223 -0.143 0.000 2.056 111 L HA -0.088 4.258 4.340 0.009 0.000 0.207 111 L C 2.412 179.251 176.870 -0.051 0.000 1.078 111 L CA 2.322 57.111 54.840 -0.086 0.000 0.749 111 L CB -1.757 40.266 42.059 -0.061 0.000 0.901 111 L HN 0.478 nan 8.230 nan 0.000 0.433 112 A N -1.139 121.651 122.820 -0.049 0.000 1.940 112 A HA -0.157 4.168 4.320 0.009 0.000 0.219 112 A C 2.231 179.841 177.584 0.043 0.000 1.176 112 A CA 2.039 54.135 52.037 0.098 0.000 0.631 112 A CB -1.038 17.983 19.000 0.034 0.000 0.814 112 A HN 0.328 nan 8.150 nan 0.000 0.446 113 V N -0.240 119.580 119.914 -0.158 0.000 2.323 113 V HA -0.297 3.828 4.120 0.009 0.000 0.244 113 V C 2.676 178.698 176.094 -0.120 0.000 1.041 113 V CA 2.173 64.363 62.300 -0.184 0.000 1.025 113 V CB -0.895 30.713 31.823 -0.358 0.000 0.656 113 V HN 0.783 nan 8.190 nan 0.000 0.451 114 Q N -0.043 119.691 119.800 -0.110 0.000 2.077 114 Q HA -0.312 4.034 4.340 0.009 0.000 0.206 114 Q C 2.326 178.281 176.000 -0.075 0.000 0.989 114 Q CA 2.340 58.097 55.803 -0.077 0.000 0.853 114 Q CB -0.141 28.558 28.738 -0.064 0.000 0.907 114 Q HN 0.698 nan 8.270 nan 0.000 0.418 115 Q N -0.287 119.477 119.800 -0.060 0.000 2.119 115 Q HA -0.135 4.210 4.340 0.009 0.000 0.201 115 Q C 2.093 177.936 176.000 -0.262 0.000 0.972 115 Q CA 1.051 56.802 55.803 -0.086 0.000 0.847 115 Q CB -0.012 28.767 28.738 0.068 0.000 0.903 115 Q HN 0.326 nan 8.270 nan 0.000 0.433 116 L N 0.495 121.522 121.223 -0.326 0.000 2.141 116 L HA -0.106 4.239 4.340 0.009 0.000 0.209 116 L C 1.866 178.605 176.870 -0.219 0.000 1.094 116 L CA 1.372 55.963 54.840 -0.415 0.000 0.763 116 L CB -0.121 41.753 42.059 -0.309 0.000 0.908 116 L HN 0.200 nan 8.230 nan 0.000 0.437 117 I N -0.821 119.666 120.570 -0.138 0.000 2.226 117 I HA -0.284 3.891 4.170 0.009 0.000 0.245 117 I C 2.547 178.616 176.117 -0.079 0.000 1.100 117 I CA 1.117 62.365 61.300 -0.087 0.000 1.374 117 I CB -0.617 37.346 38.000 -0.061 0.000 1.057 117 I HN 0.310 nan 8.210 nan 0.000 0.413 118 A N 0.816 123.586 122.820 -0.084 0.000 1.902 118 A HA -0.215 4.110 4.320 0.009 0.000 0.217 118 A C 2.244 179.785 177.584 -0.071 0.000 1.181 118 A CA 1.508 53.509 52.037 -0.059 0.000 0.623 118 A CB -0.802 18.171 19.000 -0.044 0.000 0.818 118 A HN 0.375 nan 8.150 nan 0.000 0.443 119 L N 0.164 121.309 121.223 -0.129 0.000 1.989 119 L HA -0.131 4.214 4.340 0.009 0.000 0.211 119 L C 2.225 179.037 176.870 -0.096 0.000 1.071 119 L CA 1.946 56.706 54.840 -0.134 0.000 0.749 119 L CB -0.631 41.275 42.059 -0.255 0.000 0.890 119 L HN 0.438 nan 8.230 nan 0.000 0.431 120 I N -0.888 119.621 120.570 -0.103 0.000 2.286 120 I HA -0.277 3.899 4.170 0.009 0.000 0.248 120 I C 2.342 178.439 176.117 -0.033 0.000 1.115 120 I CA 1.238 62.499 61.300 -0.064 0.000 1.392 120 I CB -0.456 37.509 38.000 -0.058 0.000 1.065 120 I HN 0.233 nan 8.210 nan 0.000 0.418 121 S N 0.748 116.430 115.700 -0.030 0.000 2.387 121 S HA -0.167 4.309 4.470 0.009 0.000 0.230 121 S C 1.836 176.433 174.600 -0.006 0.000 1.035 121 S CA 1.181 59.375 58.200 -0.011 0.000 1.014 121 S CB -0.322 62.873 63.200 -0.009 0.000 0.836 121 S HN 0.401 nan 8.310 nan 0.000 0.466 122 R N 0.865 121.358 120.500 -0.012 0.000 2.323 122 R HA 0.163 4.508 4.340 0.009 0.000 0.198 122 R C 0.538 176.837 176.300 -0.002 0.000 0.988 122 R CA 0.356 56.453 56.100 -0.004 0.000 1.041 122 R CB -0.373 29.926 30.300 -0.002 0.000 0.926 122 R HN 0.441 nan 8.270 nan 0.000 0.476 123 L N 0.565 121.784 121.223 -0.006 0.000 2.984 123 L HA 0.195 4.540 4.340 0.009 0.000 0.246 123 L C -0.319 176.554 176.870 0.005 0.000 1.268 123 L CA -0.250 54.589 54.840 -0.002 0.000 1.054 123 L CB -0.240 41.813 42.059 -0.010 0.000 1.393 123 L HN 0.043 nan 8.230 nan 0.000 0.532 124 D N 0.253 120.657 120.400 0.008 0.000 2.907 124 D HA -0.152 4.493 4.640 0.009 0.000 0.226 124 D C -0.571 175.739 176.300 0.016 0.000 1.141 124 D CA 0.467 54.474 54.000 0.012 0.000 0.779 124 D CB -0.520 40.287 40.800 0.012 0.000 1.095 124 D HN 0.055 nan 8.370 nan 0.000 0.430 125 V N 0.831 120.755 119.914 0.017 0.000 2.417 125 V HA 0.540 4.666 4.120 0.009 0.000 0.291 125 V C -1.760 174.354 176.094 0.033 0.000 1.024 125 V CA -1.436 60.880 62.300 0.026 0.000 0.861 125 V CB 1.781 33.617 31.823 0.022 0.000 0.985 125 V HN 0.028 nan 8.190 nan 0.000 0.436 126 P HA 0.161 nan 4.420 nan 0.000 0.268 126 P C 0.828 178.176 177.300 0.080 0.000 1.205 126 P CA 0.027 63.163 63.100 0.060 0.000 0.771 126 P CB 0.810 32.550 31.700 0.067 0.000 0.858 127 A N 2.895 125.756 122.820 0.069 0.000 1.944 127 A HA -0.315 4.010 4.320 0.009 0.000 0.222 127 A C 2.067 179.700 177.584 0.082 0.000 1.237 127 A CA 2.208 54.283 52.037 0.062 0.000 0.668 127 A CB -2.066 16.970 19.000 0.060 0.000 0.830 127 A HN 0.709 nan 8.150 nan 0.000 0.471 128 Y N -0.202 120.103 120.300 0.008 0.000 2.070 128 Y HA -0.234 4.322 4.550 0.009 0.000 0.279 128 Y C 2.674 178.582 175.900 0.013 0.000 1.134 128 Y CA 2.427 60.534 58.100 0.011 0.000 1.113 128 Y CB -0.367 38.099 38.460 0.010 0.000 0.981 128 Y HN 0.292 nan 8.280 nan 0.000 0.487 129 R N 0.312 120.978 120.500 0.276 0.000 2.091 129 R HA -0.216 4.130 4.340 0.009 0.000 0.238 129 R C 2.304 178.627 176.300 0.038 0.000 1.136 129 R CA 1.349 57.550 56.100 0.169 0.000 0.959 129 R CB -0.652 29.741 30.300 0.154 0.000 0.856 129 R HN 0.513 nan 8.270 nan 0.000 0.437 130 A N 0.748 123.582 122.820 0.025 0.000 1.940 130 A HA -0.226 4.099 4.320 0.009 0.000 0.219 130 A C 2.006 179.568 177.584 -0.037 0.000 1.176 130 A CA 1.695 53.727 52.037 -0.008 0.000 0.631 130 A CB -0.509 18.485 19.000 -0.010 0.000 0.814 130 A HN 0.573 nan 8.150 nan 0.000 0.446 131 E N -0.634 119.523 120.200 -0.073 0.000 2.046 131 E HA -0.168 4.187 4.350 0.009 0.000 0.190 131 E C 1.967 178.503 176.600 -0.106 0.000 0.982 131 E CA 1.162 57.502 56.400 -0.100 0.000 0.800 131 E CB -0.199 29.409 29.700 -0.154 0.000 0.756 131 E HN 0.471 nan 8.360 nan 0.000 0.449 132 L N 1.324 122.440 121.223 -0.178 0.000 2.013 132 L HA -0.227 4.119 4.340 0.009 0.000 0.212 132 L C 2.150 179.012 176.870 -0.014 0.000 1.073 132 L CA 1.771 56.537 54.840 -0.122 0.000 0.753 132 L CB -0.367 41.629 42.059 -0.105 0.000 0.890 132 L HN 0.225 nan 8.230 nan 0.000 0.432 133 I N -0.602 119.970 120.570 0.003 0.000 2.202 133 I HA -0.272 3.903 4.170 0.009 0.000 0.242 133 I C 2.615 178.764 176.117 0.054 0.000 1.091 133 I CA 1.169 62.489 61.300 0.034 0.000 1.368 133 I CB -0.755 37.261 38.000 0.026 0.000 1.058 133 I HN 0.394 nan 8.210 nan 0.000 0.410 134 A N 0.549 123.390 122.820 0.035 0.000 1.902 134 A HA -0.211 4.115 4.320 0.009 0.000 0.217 134 A C 2.215 179.881 177.584 0.137 0.000 1.181 134 A CA 1.636 53.705 52.037 0.054 0.000 0.623 134 A CB -0.572 18.429 19.000 0.001 0.000 0.818 134 A HN 0.434 nan 8.150 nan 0.000 0.443 135 E N -0.626 119.654 120.200 0.133 0.000 2.072 135 E HA -0.135 4.221 4.350 0.009 0.000 0.191 135 E C 2.291 179.027 176.600 0.227 0.000 0.985 135 E CA 1.123 57.658 56.400 0.225 0.000 0.801 135 E CB -0.189 29.596 29.700 0.141 0.000 0.750 135 E HN 0.585 nan 8.360 nan 0.000 0.452 136 S N 0.719 116.514 115.700 0.158 0.000 2.370 136 S HA -0.142 4.333 4.470 0.009 0.000 0.226 136 S C 2.020 176.772 174.600 0.253 0.000 1.033 136 S CA 0.835 59.145 58.200 0.184 0.000 1.011 136 S CB -0.185 63.099 63.200 0.139 0.000 0.852 136 S HN 0.176 nan 8.310 nan 0.000 0.457 137 L N -0.181 121.176 121.223 0.223 0.000 2.012 137 L HA -0.133 4.212 4.340 0.009 0.000 0.210 137 L C 2.416 179.506 176.870 0.367 0.000 1.073 137 L CA 1.739 56.734 54.840 0.258 0.000 0.748 137 L CB -0.538 41.635 42.059 0.189 0.000 0.891 137 L HN 0.530 nan 8.230 nan 0.000 0.431 138 W N 1.291 122.667 121.300 0.125 0.000 2.318 138 W HA -0.221 4.445 4.660 0.010 0.000 0.313 138 W C 2.522 179.112 176.519 0.118 0.000 1.221 138 W CA 1.573 58.983 57.345 0.107 0.000 1.266 138 W CB -0.271 29.233 29.460 0.074 0.000 1.150 138 W HN 0.143 nan 8.180 nan 0.000 0.496 139 E N -1.072 119.229 120.200 0.168 0.000 2.152 139 E HA -0.185 4.170 4.350 0.009 0.000 0.192 139 E C 2.138 178.810 176.600 0.122 0.000 0.983 139 E CA 1.105 57.508 56.400 0.006 0.000 0.818 139 E CB -1.136 28.588 29.700 0.040 0.000 0.758 139 E HN 0.325 nan 8.360 nan 0.000 0.467 140 F N 1.081 121.079 119.950 0.080 0.000 2.186 140 F HA -0.080 4.452 4.527 0.009 0.000 0.299 140 F C 2.091 177.910 175.800 0.032 0.000 1.090 140 F CA 1.032 59.052 58.000 0.034 0.000 1.307 140 F CB 0.073 39.091 39.000 0.029 0.000 1.019 140 F HN -0.109 nan 8.300 nan 0.000 0.489 141 I N -0.418 120.269 120.570 0.196 0.000 2.867 141 I HA -0.085 4.090 4.170 0.009 0.000 0.265 141 I C 0.169 176.329 176.117 0.071 0.000 1.162 141 I CA 0.104 61.482 61.300 0.129 0.000 1.471 141 I CB -0.517 37.616 38.000 0.221 0.000 1.123 141 I HN 0.032 nan 8.210 nan 0.000 0.440 142 D N 1.479 121.925 120.400 0.077 0.000 2.443 142 D HA -0.121 4.524 4.640 0.009 0.000 0.239 142 D C 0.938 177.209 176.300 -0.048 0.000 1.136 142 D CA -0.095 53.914 54.000 0.014 0.000 0.879 142 D CB 0.721 41.456 40.800 -0.108 0.000 1.195 142 D HN 0.455 nan 8.370 nan 0.000 0.443 143 E N 1.122 121.303 120.200 -0.033 0.000 2.274 143 E HA -0.134 4.221 4.350 0.009 0.000 0.194 143 E C -0.102 176.459 176.600 -0.065 0.000 0.996 143 E CA 0.322 56.692 56.400 -0.049 0.000 0.840 143 E CB -0.370 29.311 29.700 -0.030 0.000 0.772 143 E HN 0.679 nan 8.360 nan 0.000 0.491 144 D N 0.256 120.612 120.400 -0.073 0.000 2.360 144 D HA 0.048 4.693 4.640 0.009 0.000 0.242 144 D C 0.458 176.710 176.300 -0.081 0.000 1.184 144 D CA -0.570 53.385 54.000 -0.076 0.000 0.930 144 D CB 0.817 41.565 40.800 -0.086 0.000 1.161 144 D HN -0.012 nan 8.370 nan 0.000 0.447 145 R N -0.185 120.276 120.500 -0.065 0.000 2.362 145 R HA 0.190 4.536 4.340 0.009 0.000 0.227 145 R C -0.078 176.194 176.300 -0.047 0.000 0.905 145 R CA -0.289 55.782 56.100 -0.048 0.000 1.067 145 R CB 0.142 30.422 30.300 -0.033 0.000 1.078 145 R HN 0.530 nan 8.270 nan 0.000 0.516 146 S N 0.005 115.664 115.700 -0.069 0.000 2.578 146 S HA 0.395 4.870 4.470 0.009 0.000 0.283 146 S C 0.296 174.832 174.600 -0.106 0.000 1.195 146 S CA -0.899 57.258 58.200 -0.072 0.000 1.050 146 S CB 2.365 65.525 63.200 -0.068 0.000 1.012 146 S HN -0.172 nan 8.310 nan 0.000 0.511 147 V N 3.309 123.172 119.914 -0.086 0.000 2.614 147 V HA 0.244 4.369 4.120 0.009 0.000 0.291 147 V C 0.928 176.946 176.094 -0.125 0.000 1.049 147 V CA 0.034 62.273 62.300 -0.102 0.000 1.038 147 V CB 1.007 32.796 31.823 -0.057 0.000 0.980 147 V HN 1.059 nan 8.190 nan 0.000 0.481 148 Q N 2.554 122.244 119.800 -0.183 0.000 2.064 148 Q HA 0.150 4.496 4.340 0.009 0.000 0.213 148 Q C -0.050 175.895 176.000 -0.091 0.000 0.779 148 Q CA -0.213 55.494 55.803 -0.160 0.000 1.032 148 Q CB 0.722 29.312 28.738 -0.247 0.000 1.203 148 Q HN 0.757 nan 8.270 nan 0.000 0.457 149 T N -2.661 111.858 114.554 -0.058 0.000 2.908 149 T HA 0.545 4.901 4.350 0.009 0.000 0.290 149 T C 0.719 175.430 174.700 0.019 0.000 1.034 149 T CA -0.682 61.439 62.100 0.035 0.000 1.010 149 T CB 2.812 71.735 68.868 0.092 0.000 1.068 149 T HN 0.133 nan 8.240 nan 0.000 0.481 150 R N 0.495 121.012 120.500 0.028 0.000 2.083 150 R HA 0.023 4.368 4.340 0.009 0.000 0.237 150 R C 1.428 177.724 176.300 -0.005 0.000 1.137 150 R CA 1.644 57.750 56.100 0.009 0.000 0.951 150 R CB -0.374 29.928 30.300 0.004 0.000 0.851 150 R HN 0.775 nan 8.270 nan 0.000 0.434 151 L N -0.876 120.334 121.223 -0.022 0.000 2.638 151 L HA 0.331 4.677 4.340 0.009 0.000 0.232 151 L C 1.017 177.882 176.870 -0.009 0.000 1.099 151 L CA -0.236 54.580 54.840 -0.041 0.000 0.883 151 L CB 0.839 42.810 42.059 -0.147 0.000 1.136 151 L HN 0.156 nan 8.230 nan 0.000 0.492 152 G N 0.804 109.613 108.800 0.015 0.000 2.476 152 G HA2 0.571 4.537 3.960 0.009 0.000 0.269 152 G HA3 0.571 4.537 3.960 0.009 0.000 0.269 152 G C -0.480 174.434 174.900 0.022 0.000 1.195 152 G CA -0.272 44.853 45.100 0.041 0.000 0.843 152 G HN 0.098 nan 8.290 nan 0.000 0.545 153 R N 0.558 121.085 120.500 0.046 0.000 2.744 153 R HA 0.349 4.695 4.340 0.009 0.000 0.279 153 R C -0.341 176.026 176.300 0.111 0.000 0.977 153 R CA -0.842 55.272 56.100 0.024 0.000 0.906 153 R CB 2.420 32.689 30.300 -0.052 0.000 1.197 153 R HN 0.529 nan 8.270 nan 0.000 0.463 154 E N 0.868 121.115 120.200 0.079 0.000 3.400 154 E HA 0.046 4.401 4.350 0.009 0.000 0.416 154 E C 0.409 177.114 176.600 0.176 0.000 0.439 154 E CA -0.213 56.267 56.400 0.134 0.000 2.569 154 E CB 0.213 29.940 29.700 0.045 0.000 2.190 154 E HN 0.492 nan 8.360 nan 0.000 0.497 155 D N 0.879 121.356 120.400 0.127 0.000 2.182 155 D HA -0.129 4.517 4.640 0.009 0.000 0.201 155 D C 1.942 178.254 176.300 0.019 0.000 0.986 155 D CA 1.511 55.590 54.000 0.132 0.000 0.847 155 D CB -0.248 40.643 40.800 0.152 0.000 0.942 155 D HN 0.242 nan 8.370 nan 0.000 0.467 156 S N 0.695 116.381 115.700 -0.025 0.000 2.359 156 S HA -0.245 4.230 4.470 0.009 0.000 0.224 156 S C 1.954 176.449 174.600 -0.174 0.000 1.035 156 S CA 1.417 59.567 58.200 -0.084 0.000 1.018 156 S CB -0.385 62.777 63.200 -0.064 0.000 0.876 156 S HN 0.120 nan 8.310 nan 0.000 0.448 157 E N 1.284 121.326 120.200 -0.263 0.000 2.086 157 E HA -0.211 4.144 4.350 0.009 0.000 0.200 157 E C 1.617 177.845 176.600 -0.620 0.000 1.012 157 E CA 1.951 58.044 56.400 -0.512 0.000 0.812 157 E CB -0.643 28.560 29.700 -0.829 0.000 0.743 157 E HN 0.789 nan 8.360 nan 0.000 0.453 158 Y N -0.457 119.682 120.300 -0.268 0.000 2.448 158 Y HA 0.181 4.736 4.550 0.009 0.000 0.289 158 Y C 2.041 177.591 175.900 -0.584 0.000 1.114 158 Y CA 0.503 58.243 58.100 -0.600 0.000 1.235 158 Y CB -0.079 37.863 38.460 -0.864 0.000 1.045 158 Y HN -0.001 nan 8.280 nan 0.000 0.554 159 L N -0.636 120.414 121.223 -0.288 0.000 2.275 159 L HA -0.097 4.248 4.340 0.009 0.000 0.215 159 L C 2.349 179.126 176.870 -0.157 0.000 1.119 159 L CA 0.859 55.548 54.840 -0.252 0.000 0.790 159 L CB -0.528 41.389 42.059 -0.238 0.000 0.919 159 L HN 0.196 nan 8.230 nan 0.000 0.443 160 A N -0.604 122.123 122.820 -0.155 0.000 2.206 160 A HA 0.010 4.335 4.320 0.009 0.000 0.211 160 A C 1.221 178.765 177.584 -0.067 0.000 1.158 160 A CA 0.275 52.249 52.037 -0.106 0.000 0.761 160 A CB -0.217 18.712 19.000 -0.118 0.000 0.801 160 A HN 0.151 nan 8.150 nan 0.000 0.473 161 R N -0.562 119.909 120.500 -0.049 0.000 2.649 161 R HA 0.194 4.540 4.340 0.009 0.000 0.270 161 R C 1.500 177.831 176.300 0.052 0.000 1.105 161 R CA 0.471 56.590 56.100 0.031 0.000 1.193 161 R CB 0.169 30.558 30.300 0.148 0.000 1.120 161 R HN 0.302 nan 8.270 nan 0.000 0.561 162 S N 0.150 115.886 115.700 0.060 0.000 2.359 162 S HA -0.099 4.376 4.470 0.009 0.000 0.223 162 S C 0.810 175.444 174.600 0.056 0.000 1.039 162 S CA 1.057 59.283 58.200 0.044 0.000 1.042 162 S CB 0.167 63.388 63.200 0.036 0.000 0.915 162 S HN 0.321 nan 8.310 nan 0.000 0.439 163 V N 4.715 124.685 119.914 0.094 0.000 2.294 163 V HA 0.409 4.535 4.120 0.009 0.000 0.272 163 V C -2.246 173.979 176.094 0.219 0.000 1.027 163 V CA -1.861 60.503 62.300 0.107 0.000 0.823 163 V CB 1.179 33.044 31.823 0.069 0.000 1.030 163 V HN 0.414 nan 8.190 nan 0.000 0.457 164 P HA 0.436 nan 4.420 nan 0.000 0.275 164 P C -0.908 176.511 177.300 0.199 0.000 1.228 164 P CA 0.054 63.218 63.100 0.107 0.000 0.786 164 P CB 0.946 32.628 31.700 -0.029 0.000 0.927 165 F N -0.645 119.252 119.950 -0.089 0.000 2.779 165 F HA 0.590 5.123 4.527 0.009 0.000 0.316 165 F C -1.482 174.224 175.800 -0.158 0.000 1.164 165 F CA -1.421 56.517 58.000 -0.104 0.000 0.924 165 F CB 0.645 39.667 39.000 0.036 0.000 1.348 165 F HN 0.107 nan 8.300 nan 0.000 0.467 166 Y N 1.227 121.603 120.300 0.126 0.000 2.403 166 Y HA 0.686 5.241 4.550 0.009 0.000 0.323 166 Y C 0.572 176.425 175.900 -0.079 0.000 1.226 166 Y CA -0.795 57.296 58.100 -0.015 0.000 1.235 166 Y CB 1.367 39.824 38.460 -0.004 0.000 1.248 166 Y HN 0.898 nan 8.280 nan 0.000 0.489 167 A N 1.050 123.846 122.820 -0.040 0.000 2.450 167 A HA 0.447 4.772 4.320 0.009 0.000 0.255 167 A C 1.295 178.524 177.584 -0.592 0.000 1.096 167 A CA 0.161 51.905 52.037 -0.488 0.000 0.778 167 A CB -0.147 18.693 19.000 -0.266 0.000 1.031 167 A HN 1.043 nan 8.150 nan 0.000 0.494 168 A N 2.971 125.109 122.820 -1.137 0.000 1.927 168 A HA -0.171 4.155 4.320 0.009 0.000 0.220 168 A C 1.173 178.532 177.584 -0.375 0.000 1.185 168 A CA 1.693 53.372 52.037 -0.597 0.000 0.639 168 A CB -0.693 17.972 19.000 -0.559 0.000 0.820 168 A HN 1.199 nan 8.150 nan 0.000 0.451 169 N N -0.323 118.128 118.700 -0.416 0.000 2.725 169 N HA -0.175 4.570 4.740 0.009 0.000 0.251 169 N C -0.094 175.339 175.510 -0.129 0.000 1.031 169 N CA 1.579 54.502 53.050 -0.211 0.000 0.720 169 N CB -1.419 36.972 38.487 -0.159 0.000 0.930 169 N HN 1.036 nan 8.380 nan 0.000 0.543 170 Q N -3.765 115.967 119.800 -0.112 0.000 2.702 170 Q HA 0.511 4.856 4.340 0.009 0.000 0.289 170 Q C -3.405 172.593 176.000 -0.003 0.000 0.923 170 Q CA -1.565 54.211 55.803 -0.046 0.000 0.787 170 Q CB 1.270 29.979 28.738 -0.050 0.000 1.476 170 Q HN -0.169 nan 8.270 nan 0.000 0.402 171 P HA -0.007 nan 4.420 nan 0.000 0.264 171 P C -0.545 176.791 177.300 0.060 0.000 1.179 171 P CA 0.296 63.426 63.100 0.049 0.000 0.763 171 P CB 0.318 32.038 31.700 0.033 0.000 0.806 172 L N 2.000 123.283 121.223 0.100 0.000 2.453 172 L HA 0.092 4.437 4.340 0.009 0.000 0.272 172 L C 1.608 178.527 176.870 0.083 0.000 1.182 172 L CA -0.117 54.792 54.840 0.116 0.000 0.858 172 L CB 0.147 42.297 42.059 0.152 0.000 1.120 172 L HN 0.458 nan 8.230 nan 0.000 0.474 173 A N 2.341 125.189 122.820 0.047 0.000 2.072 173 A HA -0.002 4.323 4.320 0.009 0.000 0.216 173 A C 0.442 178.021 177.584 -0.007 0.000 1.156 173 A CA 0.864 52.899 52.037 -0.002 0.000 0.701 173 A CB -0.161 18.785 19.000 -0.090 0.000 0.816 173 A HN 0.853 nan 8.150 nan 0.000 0.458 174 D N -3.153 117.267 120.400 0.033 0.000 2.803 174 D HA 0.344 4.990 4.640 0.009 0.000 0.218 174 D C 0.404 176.776 176.300 0.120 0.000 1.245 174 D CA -0.648 53.388 54.000 0.059 0.000 0.821 174 D CB 0.781 41.529 40.800 -0.087 0.000 1.626 174 D HN -0.140 nan 8.370 nan 0.000 0.487 175 I N 2.599 123.268 120.570 0.166 0.000 2.335 175 I HA -0.156 4.019 4.170 0.009 0.000 0.251 175 I C 1.992 178.235 176.117 0.211 0.000 1.129 175 I CA 2.102 63.498 61.300 0.158 0.000 1.402 175 I CB -0.672 37.399 38.000 0.118 0.000 1.069 175 I HN 0.567 nan 8.210 nan 0.000 0.424 176 S N -0.135 115.689 115.700 0.207 0.000 2.440 176 S HA -0.230 4.245 4.470 0.009 0.000 0.240 176 S C 1.725 176.382 174.600 0.095 0.000 1.014 176 S CA 1.332 59.645 58.200 0.189 0.000 0.980 176 S CB -0.885 62.342 63.200 0.045 0.000 0.775 176 S HN 0.656 nan 8.310 nan 0.000 0.499 177 E N 1.064 121.315 120.200 0.086 0.000 2.265 177 E HA -0.118 4.237 4.350 0.009 0.000 0.196 177 E C 1.958 178.567 176.600 0.016 0.000 0.996 177 E CA 1.196 57.633 56.400 0.062 0.000 0.832 177 E CB -0.353 29.432 29.700 0.142 0.000 0.756 177 E HN 0.791 nan 8.360 nan 0.000 0.491 178 M N 1.158 120.815 119.600 0.094 0.000 2.374 178 M HA -0.103 4.383 4.480 0.009 0.000 0.264 178 M C 2.125 178.478 176.300 0.088 0.000 1.067 178 M CA 1.212 56.554 55.300 0.070 0.000 1.103 178 M CB 0.055 32.733 32.600 0.130 0.000 1.402 178 M HN -0.135 nan 8.290 nan 0.000 0.444 179 R N 1.171 121.748 120.500 0.129 0.000 2.170 179 R HA -0.117 4.228 4.340 0.009 0.000 0.242 179 R C 1.862 178.146 176.300 -0.027 0.000 1.145 179 R CA 2.111 58.216 56.100 0.008 0.000 0.984 179 R CB -1.208 28.891 30.300 -0.334 0.000 0.869 179 R HN 0.569 nan 8.270 nan 0.000 0.455 180 V N -1.323 118.553 119.914 -0.063 0.000 3.541 180 V HA 0.194 4.320 4.120 0.009 0.000 0.267 180 V C 1.016 177.136 176.094 0.044 0.000 1.213 180 V CA 0.246 62.546 62.300 0.001 0.000 1.149 180 V CB -0.696 31.135 31.823 0.013 0.000 0.822 180 V HN 0.108 nan 8.190 nan 0.000 0.462 181 V N -0.629 119.242 119.914 -0.072 0.000 3.185 181 V HA 0.331 4.457 4.120 0.009 0.000 0.305 181 V C 0.468 176.610 176.094 0.081 0.000 1.090 181 V CA -0.741 61.556 62.300 -0.005 0.000 1.107 181 V CB 0.146 31.936 31.823 -0.056 0.000 1.061 181 V HN 0.594 nan 8.190 nan 0.000 0.480 182 Q N 1.373 121.228 119.800 0.093 0.000 2.349 182 Q HA 0.385 4.730 4.340 0.009 0.000 0.287 182 Q C 1.286 177.314 176.000 0.047 0.000 1.044 182 Q CA 0.901 56.727 55.803 0.040 0.000 0.918 182 Q CB 0.295 29.046 28.738 0.021 0.000 1.242 182 Q HN 1.648 nan 8.270 nan 0.000 0.405 183 G N 1.352 110.180 108.800 0.045 0.000 2.225 183 G HA2 -0.281 3.685 3.960 0.009 0.000 0.267 183 G HA3 -0.281 3.685 3.960 0.009 0.000 0.267 183 G C -0.358 174.574 174.900 0.055 0.000 1.024 183 G CA 0.505 45.639 45.100 0.056 0.000 0.784 183 G HN 0.417 nan 8.290 nan 0.000 0.507 184 M N 0.982 120.615 119.600 0.054 0.000 2.508 184 M HA 0.682 5.168 4.480 0.009 0.000 0.327 184 M C -0.337 175.998 176.300 0.058 0.000 1.160 184 M CA -1.403 53.936 55.300 0.065 0.000 0.980 184 M CB 1.696 34.343 32.600 0.078 0.000 1.693 184 M HN 0.354 nan 8.290 nan 0.000 0.452 185 D N 2.491 122.933 120.400 0.070 0.000 2.732 185 D HA 0.608 5.254 4.640 0.009 0.000 0.292 185 D C 0.102 176.450 176.300 0.079 0.000 1.135 185 D CA -0.241 53.791 54.000 0.053 0.000 1.071 185 D CB 0.300 41.124 40.800 0.040 0.000 1.457 185 D HN 0.573 nan 8.370 nan 0.000 0.547 186 A N -0.015 122.833 122.820 0.047 0.000 1.877 186 A HA 0.094 4.419 4.320 0.009 0.000 0.216 186 A C 2.035 179.685 177.584 0.110 0.000 1.186 186 A CA 2.439 54.513 52.037 0.061 0.000 0.620 186 A CB -1.647 17.363 19.000 0.016 0.000 0.822 186 A HN 0.670 nan 8.150 nan 0.000 0.443 187 G N -0.258 108.585 108.800 0.073 0.000 2.446 187 G HA2 -0.186 3.780 3.960 0.009 0.000 0.217 187 G HA3 -0.186 3.780 3.960 0.009 0.000 0.217 187 G C 1.513 176.454 174.900 0.069 0.000 1.168 187 G CA 1.335 46.473 45.100 0.063 0.000 0.771 187 G HN 0.488 nan 8.290 nan 0.000 0.551 188 L N -0.754 120.513 121.223 0.074 0.000 2.072 188 L HA 0.093 4.438 4.340 0.009 0.000 0.205 188 L C 2.502 179.412 176.870 0.066 0.000 1.079 188 L CA 1.595 56.470 54.840 0.057 0.000 0.752 188 L CB -0.857 41.234 42.059 0.054 0.000 0.906 188 L HN 0.349 nan 8.230 nan 0.000 0.436 189 Y N 0.069 120.370 120.300 0.002 0.000 2.102 189 Y HA -0.341 4.215 4.550 0.010 0.000 0.280 189 Y C 2.483 178.384 175.900 0.002 0.000 1.178 189 Y CA 2.296 60.397 58.100 0.001 0.000 1.146 189 Y CB -0.100 38.358 38.460 -0.003 0.000 0.968 189 Y HN 0.323 nan 8.280 nan 0.000 0.504 190 Q N 0.368 120.254 119.800 0.145 0.000 2.230 190 Q HA -0.126 4.219 4.340 0.009 0.000 0.202 190 Q C 2.106 178.093 176.000 -0.023 0.000 0.963 190 Q CA 1.353 57.192 55.803 0.061 0.000 0.866 190 Q CB -0.226 28.580 28.738 0.113 0.000 0.931 190 Q HN 0.564 nan 8.270 nan 0.000 0.452 191 K N 0.055 120.447 120.400 -0.014 0.000 2.057 191 K HA -0.082 4.243 4.320 0.009 0.000 0.206 191 K C 1.941 178.504 176.600 -0.062 0.000 1.050 191 K CA 0.542 56.814 56.287 -0.025 0.000 0.935 191 K CB -0.020 32.475 32.500 -0.008 0.000 0.715 191 K HN 0.043 nan 8.250 nan 0.000 0.439 192 L N 1.954 123.114 121.223 -0.104 0.000 2.156 192 L HA -0.085 4.261 4.340 0.009 0.000 0.208 192 L C 2.141 178.910 176.870 -0.169 0.000 1.095 192 L CA 1.582 56.344 54.840 -0.129 0.000 0.770 192 L CB -0.520 41.455 42.059 -0.140 0.000 0.914 192 L HN 0.052 nan 8.230 nan 0.000 0.439 193 K N -0.063 120.176 120.400 -0.268 0.000 2.044 193 K HA -0.161 4.165 4.320 0.009 0.000 0.210 193 K C -0.684 175.843 176.600 -0.121 0.000 1.049 193 K CA 1.783 57.903 56.287 -0.279 0.000 0.927 193 K CB -0.871 31.436 32.500 -0.321 0.000 0.713 193 K HN 0.267 nan 8.250 nan 0.000 0.443 194 P HA -0.069 nan 4.420 nan 0.000 0.239 194 P C 0.503 177.810 177.300 0.013 0.000 1.184 194 P CA 0.995 64.082 63.100 -0.022 0.000 0.760 194 P CB 0.129 31.824 31.700 -0.009 0.000 0.884 195 L N -2.558 118.670 121.223 0.008 0.000 2.803 195 L HA 0.189 4.535 4.340 0.009 0.000 0.246 195 L C 0.724 177.649 176.870 0.091 0.000 1.100 195 L CA -0.115 54.752 54.840 0.045 0.000 0.919 195 L CB 0.478 42.546 42.059 0.015 0.000 1.285 195 L HN -0.198 nan 8.230 nan 0.000 0.522 196 V N -2.317 117.639 119.914 0.070 0.000 2.914 196 V HA 0.812 4.938 4.120 0.009 0.000 0.314 196 V C -0.460 175.704 176.094 0.117 0.000 1.084 196 V CA -1.185 61.195 62.300 0.134 0.000 0.963 196 V CB 1.667 33.553 31.823 0.105 0.000 1.025 196 V HN 0.254 nan 8.190 nan 0.000 0.432 197 c N 1.019 119.712 118.600 0.155 0.000 3.323 197 c HA 1.009 5.584 4.570 0.009 0.000 0.324 197 c C 0.064 174.245 174.090 0.153 0.000 1.428 197 c CA -0.245 56.191 56.329 0.178 0.000 1.368 197 c CB 1.155 43.806 42.510 0.235 0.000 1.731 197 c HN 2.010 nan 8.230 nan 0.000 0.455 198 A N 1.417 124.350 122.820 0.190 0.000 2.536 198 A HA 0.697 5.022 4.320 0.009 0.000 0.329 198 A C -0.699 176.942 177.584 0.095 0.000 1.321 198 A CA -0.274 51.848 52.037 0.141 0.000 0.804 198 A CB -0.141 18.962 19.000 0.173 0.000 1.126 198 A HN 0.844 nan 8.150 nan 0.000 0.480 199 L N 2.731 123.919 121.223 -0.058 0.000 2.379 199 L HA 0.449 4.794 4.340 0.009 0.000 0.269 199 L C -1.606 175.124 176.870 -0.233 0.000 1.084 199 L CA -2.136 52.538 54.840 -0.276 0.000 0.802 199 L CB 1.749 43.523 42.059 -0.476 0.000 1.175 199 L HN 0.405 nan 8.230 nan 0.000 0.448 200 P HA 0.067 nan 4.420 nan 0.000 0.237 200 P C -0.904 176.333 177.300 -0.104 0.000 1.723 200 P CA 0.209 63.229 63.100 -0.133 0.000 0.882 200 P CB -0.302 31.368 31.700 -0.051 0.000 1.810 201 M N -2.644 116.878 119.600 -0.130 0.000 2.484 201 M HA 0.495 4.981 4.480 0.009 0.000 0.289 201 M C 0.369 176.630 176.300 -0.065 0.000 1.206 201 M CA -0.685 54.576 55.300 -0.065 0.000 0.892 201 M CB 2.106 34.680 32.600 -0.043 0.000 1.712 201 M HN -0.281 nan 8.290 nan 0.000 0.462 202 T N -1.765 112.766 114.554 -0.039 0.000 3.107 202 T HA 0.310 4.665 4.350 0.009 0.000 0.249 202 T C 0.569 175.233 174.700 -0.060 0.000 1.096 202 T CA -0.051 62.027 62.100 -0.037 0.000 1.012 202 T CB -0.145 68.717 68.868 -0.010 0.000 0.977 202 T HN 0.766 nan 8.240 nan 0.000 0.527 203 R N 1.322 121.781 120.500 -0.067 0.000 2.582 203 R HA 0.441 4.786 4.340 0.009 0.000 0.271 203 R C -0.214 176.003 176.300 -0.139 0.000 1.078 203 R CA -0.483 55.566 56.100 -0.085 0.000 1.127 203 R CB 0.358 30.620 30.300 -0.063 0.000 1.038 203 R HN 0.143 nan 8.270 nan 0.000 0.500 204 Q N 1.870 121.569 119.800 -0.168 0.000 2.390 204 Q HA 0.089 4.434 4.340 0.009 0.000 0.249 204 Q C -1.179 174.726 176.000 -0.159 0.000 0.996 204 Q CA 0.151 55.814 55.803 -0.234 0.000 0.899 204 Q CB 0.993 29.547 28.738 -0.307 0.000 1.216 204 Q HN 0.262 nan 8.270 nan 0.000 0.465 205 Q N 4.698 124.414 119.800 -0.141 0.000 2.932 205 Q HA 0.328 4.673 4.340 0.009 0.000 0.248 205 Q C -0.993 174.951 176.000 -0.093 0.000 0.982 205 Q CA -0.270 55.475 55.803 -0.096 0.000 0.730 205 Q CB 0.829 29.527 28.738 -0.066 0.000 1.249 205 Q HN 0.718 nan 8.270 nan 0.000 0.476 206 I N 1.796 122.310 120.570 -0.093 0.000 2.352 206 I HA 0.080 4.255 4.170 0.009 0.000 0.290 206 I C 0.828 176.913 176.117 -0.053 0.000 1.036 206 I CA -0.347 60.913 61.300 -0.066 0.000 1.336 206 I CB 0.510 38.482 38.000 -0.046 0.000 1.407 206 I HN 0.157 nan 8.210 nan 0.000 0.497 207 N N 7.674 126.355 118.700 -0.031 0.000 2.466 207 N HA 0.071 4.817 4.740 0.009 0.000 0.263 207 N C 1.236 176.759 175.510 0.022 0.000 1.178 207 N CA -0.126 52.922 53.050 -0.003 0.000 0.983 207 N CB 0.424 38.917 38.487 0.009 0.000 1.331 207 N HN 0.650 nan 8.380 nan 0.000 0.500 208 I N -0.006 120.539 120.570 -0.041 0.000 2.399 208 I HA -0.263 3.913 4.170 0.009 0.000 0.254 208 I C 0.739 176.958 176.117 0.170 0.000 1.146 208 I CA 1.232 62.495 61.300 -0.062 0.000 1.412 208 I CB -0.193 37.511 38.000 -0.493 0.000 1.076 208 I HN 0.182 nan 8.210 nan 0.000 0.432 209 N N 1.228 120.051 118.700 0.205 0.000 2.396 209 N HA -0.082 4.663 4.740 0.009 0.000 0.180 209 N C 1.788 177.416 175.510 0.197 0.000 1.028 209 N CA 1.908 55.097 53.050 0.233 0.000 0.893 209 N CB -0.239 38.398 38.487 0.249 0.000 0.967 209 N HN 0.707 nan 8.380 nan 0.000 0.440 210 T N -2.709 111.959 114.554 0.191 0.000 3.010 210 T HA 0.272 4.627 4.350 0.009 0.000 0.257 210 T C 0.799 175.598 174.700 0.165 0.000 1.020 210 T CA -0.321 61.904 62.100 0.208 0.000 0.938 210 T CB 0.087 69.124 68.868 0.281 0.000 1.049 210 T HN -0.071 nan 8.240 nan 0.000 0.522 211 L N 2.829 124.135 121.223 0.138 0.000 2.601 211 L HA 0.149 4.494 4.340 0.009 0.000 0.277 211 L C 0.521 177.465 176.870 0.122 0.000 1.219 211 L CA 0.052 54.967 54.840 0.125 0.000 0.915 211 L CB 0.049 42.181 42.059 0.120 0.000 1.160 211 L HN 0.333 nan 8.230 nan 0.000 0.494 212 D N 1.554 122.020 120.400 0.110 0.000 2.362 212 D HA 0.088 4.734 4.640 0.009 0.000 0.242 212 D C 1.066 177.419 176.300 0.088 0.000 1.132 212 D CA -0.496 53.560 54.000 0.092 0.000 0.907 212 D CB 1.434 42.283 40.800 0.082 0.000 1.195 212 D HN 0.253 nan 8.370 nan 0.000 0.429 213 V N 1.889 121.849 119.914 0.076 0.000 2.469 213 V HA -0.268 3.857 4.120 0.009 0.000 0.251 213 V C 2.386 178.518 176.094 0.065 0.000 1.064 213 V CA 2.229 64.573 62.300 0.073 0.000 1.066 213 V CB -1.284 30.574 31.823 0.058 0.000 0.667 213 V HN 0.869 nan 8.190 nan 0.000 0.461 214 T N -1.633 112.956 114.554 0.057 0.000 2.962 214 T HA -0.210 4.145 4.350 0.009 0.000 0.270 214 T C 1.450 176.182 174.700 0.053 0.000 1.088 214 T CA 1.068 63.197 62.100 0.049 0.000 1.127 214 T CB -0.358 68.536 68.868 0.043 0.000 0.883 214 T HN 0.584 nan 8.240 nan 0.000 0.493 215 Q N 1.534 121.374 119.800 0.066 0.000 2.253 215 Q HA 0.190 4.535 4.340 0.009 0.000 0.210 215 Q C 1.910 177.959 176.000 0.081 0.000 0.907 215 Q CA 0.201 56.046 55.803 0.071 0.000 0.948 215 Q CB 0.022 28.811 28.738 0.084 0.000 1.033 215 Q HN 0.774 nan 8.270 nan 0.000 0.471 216 S N -1.377 114.369 115.700 0.077 0.000 2.474 216 S HA -0.077 4.398 4.470 0.009 0.000 0.235 216 S C 1.795 176.445 174.600 0.083 0.000 0.997 216 S CA 0.433 58.685 58.200 0.087 0.000 0.949 216 S CB -0.157 63.088 63.200 0.074 0.000 0.766 216 S HN 0.198 nan 8.310 nan 0.000 0.517 217 V N 2.063 122.015 119.914 0.064 0.000 2.626 217 V HA -0.112 4.014 4.120 0.009 0.000 0.252 217 V C 2.274 178.407 176.094 0.064 0.000 1.067 217 V CA 1.317 63.649 62.300 0.053 0.000 1.081 217 V CB -0.897 30.943 31.823 0.028 0.000 0.686 217 V HN 0.504 nan 8.190 nan 0.000 0.468 218 I N -0.208 120.410 120.570 0.080 0.000 2.091 218 I HA -0.310 3.865 4.170 0.009 0.000 0.239 218 I C 2.412 178.622 176.117 0.154 0.000 1.061 218 I CA 1.865 63.227 61.300 0.104 0.000 1.317 218 I CB -0.457 37.624 38.000 0.135 0.000 1.031 218 I HN 0.248 nan 8.210 nan 0.000 0.401 219 L N 0.308 121.653 121.223 0.203 0.000 2.043 219 L HA -0.266 4.079 4.340 0.009 0.000 0.212 219 L C 2.563 179.654 176.870 0.367 0.000 1.075 219 L CA 1.699 56.747 54.840 0.347 0.000 0.752 219 L CB -0.895 41.349 42.059 0.309 0.000 0.891 219 L HN 0.345 nan 8.230 nan 0.000 0.432 220 E N 0.236 120.553 120.200 0.196 0.000 2.097 220 E HA -0.257 4.098 4.350 0.009 0.000 0.196 220 E C 2.305 178.991 176.600 0.142 0.000 1.000 220 E CA 1.318 57.807 56.400 0.148 0.000 0.804 220 E CB -0.228 29.519 29.700 0.077 0.000 0.740 220 E HN 0.544 nan 8.360 nan 0.000 0.454 221 A N 1.152 124.030 122.820 0.097 0.000 1.877 221 A HA -0.151 4.175 4.320 0.009 0.000 0.216 221 A C 2.169 179.785 177.584 0.054 0.000 1.186 221 A CA 1.176 53.237 52.037 0.039 0.000 0.620 221 A CB -0.600 18.381 19.000 -0.033 0.000 0.822 221 A HN 0.144 nan 8.150 nan 0.000 0.443 222 L N -2.293 118.983 121.223 0.088 0.000 2.478 222 L HA 0.048 4.394 4.340 0.009 0.000 0.223 222 L C 0.825 177.579 176.870 -0.195 0.000 1.140 222 L CA 0.391 55.212 54.840 -0.033 0.000 0.842 222 L CB -0.137 41.894 42.059 -0.046 0.000 0.953 222 L HN 0.339 nan 8.230 nan 0.000 0.452 223 F N 0.168 120.138 119.950 0.034 0.000 2.750 223 F HA 0.321 4.853 4.527 0.008 0.000 0.297 223 F C 1.110 176.915 175.800 0.008 0.000 1.138 223 F CA 0.373 58.385 58.000 0.020 0.000 1.346 223 F CB -0.676 38.336 39.000 0.020 0.000 0.965 223 F HN 0.165 nan 8.300 nan 0.000 0.514 233 R N 0.765 121.285 120.500 0.034 0.000 2.189 233 R HA -0.092 4.254 4.340 0.009 0.000 0.223 233 R C 2.368 178.705 176.300 0.061 0.000 1.092 233 R CA 1.291 57.423 56.100 0.053 0.000 0.989 233 R CB 0.003 30.329 30.300 0.044 0.000 0.876 233 R HN 0.834 nan 8.270 nan 0.000 0.457 234 A N 1.592 124.436 122.820 0.040 0.000 1.927 234 A HA -0.211 4.114 4.320 0.009 0.000 0.220 234 A C 2.121 179.754 177.584 0.083 0.000 1.185 234 A CA 1.350 53.412 52.037 0.043 0.000 0.639 234 A CB -0.604 18.404 19.000 0.013 0.000 0.820 234 A HN 0.222 nan 8.150 nan 0.000 0.451 235 L N -1.022 120.259 121.223 0.096 0.000 1.989 235 L HA -0.219 4.126 4.340 0.009 0.000 0.211 235 L C 2.649 179.725 176.870 0.342 0.000 1.071 235 L CA 1.632 56.594 54.840 0.203 0.000 0.749 235 L CB -0.539 41.629 42.059 0.181 0.000 0.890 235 L HN 0.425 nan 8.230 nan 0.000 0.431 236 L N -1.325 120.059 121.223 0.268 0.000 2.131 236 L HA -0.162 4.183 4.340 0.009 0.000 0.206 236 L C 2.591 179.545 176.870 0.139 0.000 1.087 236 L CA 0.819 55.811 54.840 0.254 0.000 0.767 236 L CB -0.535 41.641 42.059 0.195 0.000 0.917 236 L HN 0.282 nan 8.230 nan 0.000 0.441 237 Q N 0.184 120.045 119.800 0.103 0.000 2.112 237 Q HA -0.274 4.072 4.340 0.009 0.000 0.206 237 Q C 1.735 177.760 176.000 0.042 0.000 0.987 237 Q CA 1.670 57.508 55.803 0.058 0.000 0.858 237 Q CB -0.084 28.682 28.738 0.048 0.000 0.905 237 Q HN 0.546 nan 8.270 nan 0.000 0.420 238 Q N 0.103 119.946 119.800 0.072 0.000 2.280 238 Q HA 0.086 4.431 4.340 0.009 0.000 0.202 238 Q C -0.227 175.785 176.000 0.021 0.000 0.903 238 Q CA -0.313 55.522 55.803 0.053 0.000 0.948 238 Q CB 0.337 29.122 28.738 0.079 0.000 1.058 238 Q HN 0.129 nan 8.270 nan 0.000 0.493 239 R N 2.151 122.629 120.500 -0.037 0.000 2.570 239 R HA 0.067 4.412 4.340 0.009 0.000 0.277 239 R C -2.266 173.772 176.300 -0.436 0.000 1.039 239 R CA -1.275 54.573 56.100 -0.420 0.000 1.065 239 R CB 0.264 30.285 30.300 -0.464 0.000 0.964 239 R HN -0.113 nan 8.270 nan 0.000 0.428 240 P HA -0.070 nan 4.420 nan 0.000 0.267 240 P C -0.174 176.933 177.300 -0.321 0.000 1.201 240 P CA 0.317 63.176 63.100 -0.401 0.000 0.775 240 P CB 0.612 32.033 31.700 -0.465 0.000 0.854 241 A N 3.183 125.877 122.820 -0.210 0.000 1.892 241 A HA -0.223 4.103 4.320 0.009 0.000 0.218 241 A C 1.330 178.804 177.584 -0.183 0.000 1.188 241 A CA 1.661 53.604 52.037 -0.156 0.000 0.631 241 A CB -0.776 18.159 19.000 -0.108 0.000 0.822 241 A HN 0.581 nan 8.150 nan 0.000 0.447 242 K N -0.491 119.745 120.400 -0.273 0.000 2.570 242 K HA 0.380 4.706 4.320 0.009 0.000 0.210 242 K C 0.681 176.903 176.600 -0.630 0.000 1.048 242 K CA 0.306 56.277 56.287 -0.527 0.000 1.167 242 K CB -0.218 31.979 32.500 -0.504 0.000 0.892 242 K HN 0.695 nan 8.250 nan 0.000 0.480 243 G N 1.482 110.035 108.800 -0.412 0.000 2.741 243 G HA2 -0.249 3.717 3.960 0.009 0.000 0.222 243 G HA3 -0.249 3.717 3.960 0.009 0.000 0.222 243 G C -0.996 173.694 174.900 -0.350 0.000 1.364 243 G CA -0.819 44.066 45.100 -0.358 0.000 0.866 243 G HN 0.200 nan 8.290 nan 0.000 0.555 244 W N 0.393 121.705 121.300 0.020 0.000 2.376 244 W HA 0.444 5.116 4.660 0.020 0.000 0.322 244 W C 1.261 177.803 176.519 0.039 0.000 1.160 244 W CA -0.482 56.894 57.345 0.051 0.000 1.218 244 W CB 1.149 30.676 29.460 0.113 0.000 1.205 244 W HN 0.683 nan 8.180 nan 0.000 0.559 245 E N 0.931 121.283 120.200 0.253 0.000 2.150 245 E HA -0.132 4.224 4.350 0.009 0.000 0.193 245 E C 0.413 177.112 176.600 0.165 0.000 0.985 245 E CA 1.451 57.947 56.400 0.159 0.000 0.814 245 E CB 0.297 30.069 29.700 0.119 0.000 0.752 245 E HN 0.514 nan 8.360 nan 0.000 0.466 246 D N -2.589 117.931 120.400 0.199 0.000 2.692 246 D HA 0.038 4.683 4.640 0.009 0.000 0.290 246 D C 0.891 177.281 176.300 0.151 0.000 1.281 246 D CA -0.506 53.583 54.000 0.149 0.000 0.804 246 D CB 1.132 41.993 40.800 0.100 0.000 1.331 246 D HN -0.251 nan 8.370 nan 0.000 0.432 247 V N 0.516 120.489 119.914 0.099 0.000 2.427 247 V HA -0.180 3.946 4.120 0.009 0.000 0.248 247 V C 1.660 177.821 176.094 0.113 0.000 1.051 247 V CA 1.971 64.329 62.300 0.097 0.000 1.048 247 V CB -0.678 31.178 31.823 0.055 0.000 0.666 247 V HN 0.530 nan 8.190 nan 0.000 0.456 248 D N -0.253 120.190 120.400 0.072 0.000 2.123 248 D HA -0.226 4.419 4.640 0.009 0.000 0.196 248 D C 2.178 178.500 176.300 0.036 0.000 0.992 248 D CA 1.430 55.457 54.000 0.045 0.000 0.833 248 D CB -0.196 40.627 40.800 0.038 0.000 0.954 248 D HN 0.493 nan 8.370 nan 0.000 0.455 249 Q N -0.949 118.897 119.800 0.076 0.000 2.119 249 Q HA -0.152 4.194 4.340 0.009 0.000 0.201 249 Q C 2.072 178.077 176.000 0.009 0.000 0.972 249 Q CA 0.730 56.592 55.803 0.098 0.000 0.847 249 Q CB -0.148 28.714 28.738 0.206 0.000 0.903 249 Q HN 0.274 nan 8.270 nan 0.000 0.433 250 F N 0.773 120.529 119.950 -0.323 0.000 2.102 250 F HA -0.182 4.350 4.527 0.007 0.000 0.298 250 F C 1.642 177.207 175.800 -0.391 0.000 1.105 250 F CA 1.358 58.890 58.000 -0.781 0.000 1.239 250 F CB -0.268 38.207 39.000 -0.874 0.000 0.991 250 F HN 0.028 nan 8.300 nan 0.000 0.474 251 L N -0.232 120.782 121.223 -0.348 0.000 2.291 251 L HA 0.012 4.357 4.340 0.009 0.000 0.214 251 L C 1.916 178.639 176.870 -0.245 0.000 1.120 251 L CA 0.833 55.459 54.840 -0.358 0.000 0.799 251 L CB -0.663 41.340 42.059 -0.093 0.000 0.925 251 L HN 0.284 nan 8.230 nan 0.000 0.446 252 A N -0.212 122.509 122.820 -0.165 0.000 2.545 252 A HA 0.157 4.482 4.320 0.009 0.000 0.277 252 A C 0.579 178.115 177.584 -0.079 0.000 1.301 252 A CA -0.476 51.506 52.037 -0.093 0.000 0.935 252 A CB -0.298 18.679 19.000 -0.038 0.000 1.093 252 A HN 0.436 nan 8.150 nan 0.000 0.519 253 Q N -0.535 119.186 119.800 -0.131 0.000 2.306 253 Q HA 0.368 4.713 4.340 0.009 0.000 0.241 253 Q C -2.095 173.863 176.000 -0.069 0.000 0.948 253 Q CA -1.690 54.077 55.803 -0.061 0.000 0.886 253 Q CB 0.526 29.246 28.738 -0.031 0.000 1.227 253 Q HN 0.010 nan 8.270 nan 0.000 0.457 254 P HA -0.199 nan 4.420 nan 0.000 0.217 254 P C 0.956 178.223 177.300 -0.054 0.000 1.151 254 P CA 1.033 64.114 63.100 -0.031 0.000 0.849 254 P CB 0.116 31.811 31.700 -0.009 0.000 0.787 255 L N -1.858 119.323 121.223 -0.069 0.000 2.201 255 L HA -0.088 4.257 4.340 0.009 0.000 0.212 255 L C 1.755 178.540 176.870 -0.141 0.000 1.105 255 L CA 1.530 56.314 54.840 -0.093 0.000 0.775 255 L CB -1.266 40.740 42.059 -0.088 0.000 0.913 255 L HN 0.034 nan 8.230 nan 0.000 0.440 256 L N -1.185 119.936 121.223 -0.170 0.000 2.912 256 L HA 0.263 4.608 4.340 0.009 0.000 0.240 256 L C 1.902 178.716 176.870 -0.093 0.000 1.262 256 L CA -0.126 54.613 54.840 -0.169 0.000 1.058 256 L CB -0.544 41.369 42.059 -0.243 0.000 1.383 256 L HN 0.096 nan 8.230 nan 0.000 0.512 257 A N 0.251 123.028 122.820 -0.072 0.000 1.858 257 A HA -0.178 4.148 4.320 0.009 0.000 0.216 257 A C 1.800 179.366 177.584 -0.029 0.000 1.190 257 A CA 1.650 53.660 52.037 -0.045 0.000 0.617 257 A CB -0.171 18.808 19.000 -0.035 0.000 0.827 257 A HN 0.346 nan 8.150 nan 0.000 0.443 258 D N -0.706 119.677 120.400 -0.028 0.000 2.347 258 D HA 0.052 4.697 4.640 0.009 0.000 0.213 258 D C 0.882 177.184 176.300 0.003 0.000 0.985 258 D CA 0.469 54.461 54.000 -0.013 0.000 0.879 258 D CB -0.163 40.628 40.800 -0.015 0.000 0.919 258 D HN 0.254 nan 8.370 nan 0.000 0.526 259 V N 2.128 122.050 119.914 0.013 0.000 2.740 259 V HA 0.059 4.184 4.120 0.009 0.000 0.303 259 V C 0.125 176.241 176.094 0.036 0.000 1.054 259 V CA -0.667 61.666 62.300 0.056 0.000 1.106 259 V CB 1.022 32.935 31.823 0.150 0.000 0.957 259 V HN 0.046 nan 8.190 nan 0.000 0.486 260 D N 3.560 123.981 120.400 0.034 0.000 2.377 260 D HA 0.062 4.708 4.640 0.009 0.000 0.245 260 D C 0.683 176.987 176.300 0.006 0.000 1.196 260 D CA 0.009 54.018 54.000 0.015 0.000 0.962 260 D CB 1.134 41.941 40.800 0.011 0.000 1.127 260 D HN 0.778 nan 8.370 nan 0.000 0.471 261 E N -0.025 120.174 120.200 -0.002 0.000 2.152 261 E HA -0.197 4.159 4.350 0.009 0.000 0.192 261 E C 2.030 178.622 176.600 -0.015 0.000 0.983 261 E CA 0.412 56.807 56.400 -0.008 0.000 0.818 261 E CB 0.135 29.831 29.700 -0.007 0.000 0.758 261 E HN 0.500 nan 8.360 nan 0.000 0.467 262 R N -0.101 120.390 120.500 -0.014 0.000 2.066 262 R HA -0.092 4.253 4.340 0.009 0.000 0.232 262 R C 2.119 178.398 176.300 -0.035 0.000 1.131 262 R CA 1.932 58.019 56.100 -0.021 0.000 0.955 262 R CB -0.316 29.974 30.300 -0.017 0.000 0.851 262 R HN 0.106 nan 8.270 nan 0.000 0.432 263 T N 1.118 115.651 114.554 -0.036 0.000 2.759 263 T HA -0.120 4.235 4.350 0.009 0.000 0.269 263 T C 1.598 176.238 174.700 -0.100 0.000 1.042 263 T CA 1.559 63.616 62.100 -0.071 0.000 1.140 263 T CB -0.054 68.785 68.868 -0.048 0.000 0.864 263 T HN 0.345 nan 8.240 nan 0.000 0.455 264 K N 0.859 121.225 120.400 -0.057 0.000 2.057 264 K HA -0.016 4.310 4.320 0.009 0.000 0.206 264 K C 2.414 178.985 176.600 -0.047 0.000 1.050 264 K CA 1.009 57.266 56.287 -0.051 0.000 0.935 264 K CB -0.084 32.403 32.500 -0.022 0.000 0.715 264 K HN 0.261 nan 8.250 nan 0.000 0.439 265 K N 0.983 121.360 120.400 -0.039 0.000 2.147 265 K HA -0.205 4.121 4.320 0.009 0.000 0.205 265 K C 2.304 178.879 176.600 -0.042 0.000 1.049 265 K CA 1.645 57.912 56.287 -0.032 0.000 0.936 265 K CB 0.060 32.545 32.500 -0.026 0.000 0.722 265 K HN 0.336 nan 8.250 nan 0.000 0.446 266 Q N 0.384 120.149 119.800 -0.059 0.000 2.259 266 Q HA 0.007 4.353 4.340 0.009 0.000 0.201 266 Q C 2.057 178.006 176.000 -0.084 0.000 0.938 266 Q CA 0.412 56.175 55.803 -0.065 0.000 0.872 266 Q CB -0.278 28.420 28.738 -0.066 0.000 0.971 266 Q HN 0.190 nan 8.270 nan 0.000 0.494 267 L N 1.421 122.573 121.223 -0.119 0.000 2.043 267 L HA -0.196 4.149 4.340 0.009 0.000 0.212 267 L C 2.735 179.567 176.870 -0.063 0.000 1.075 267 L CA 1.822 56.581 54.840 -0.135 0.000 0.752 267 L CB -0.405 41.520 42.059 -0.223 0.000 0.891 267 L HN 0.262 nan 8.230 nan 0.000 0.432 268 K N -0.337 120.039 120.400 -0.039 0.000 2.211 268 K HA -0.187 4.138 4.320 0.009 0.000 0.204 268 K C 1.930 178.513 176.600 -0.028 0.000 1.047 268 K CA 1.723 58.000 56.287 -0.017 0.000 0.935 268 K CB -0.010 32.484 32.500 -0.009 0.000 0.728 268 K HN 0.467 nan 8.250 nan 0.000 0.452 269 T N -2.646 111.883 114.554 -0.042 0.000 3.067 269 T HA -0.015 4.340 4.350 0.009 0.000 0.261 269 T C 1.563 176.227 174.700 -0.060 0.000 1.110 269 T CA 0.687 62.760 62.100 -0.045 0.000 1.113 269 T CB 0.258 69.098 68.868 -0.046 0.000 0.917 269 T HN 0.096 nan 8.240 nan 0.000 0.499 270 V N -1.964 117.909 119.914 -0.069 0.000 3.635 270 V HA 0.520 4.646 4.120 0.009 0.000 0.266 270 V C 0.626 176.670 176.094 -0.085 0.000 1.316 270 V CA -0.499 61.747 62.300 -0.089 0.000 1.060 270 V CB -0.477 31.290 31.823 -0.094 0.000 0.820 270 V HN 0.339 nan 8.190 nan 0.000 0.447 271 L N 1.192 122.374 121.223 -0.068 0.000 2.416 271 L HA 0.775 5.120 4.340 0.009 0.000 0.262 271 L C 0.201 177.033 176.870 -0.063 0.000 1.093 271 L CA 0.058 54.851 54.840 -0.078 0.000 0.801 271 L CB 1.546 43.548 42.059 -0.094 0.000 1.191 271 L HN 0.284 nan 8.230 nan 0.000 0.459 272 S N -0.873 114.787 115.700 -0.067 0.000 2.596 272 S HA 0.514 4.990 4.470 0.009 0.000 0.270 272 S C -0.273 174.321 174.600 -0.010 0.000 1.155 272 S CA -0.420 57.760 58.200 -0.033 0.000 0.827 272 S CB 1.954 65.134 63.200 -0.033 0.000 1.130 272 S HN 0.438 nan 8.310 nan 0.000 0.467 273 V N -0.335 119.600 119.914 0.036 0.000 3.276 273 V HA 0.548 4.673 4.120 0.009 0.000 0.319 273 V C -0.131 176.027 176.094 0.106 0.000 1.427 273 V CA 0.069 62.426 62.300 0.095 0.000 1.102 273 V CB -0.086 31.818 31.823 0.136 0.000 1.020 273 V HN 0.659 nan 8.190 nan 0.000 0.456 274 D N -0.311 120.123 120.400 0.057 0.000 2.559 274 D HA 0.750 5.395 4.640 0.009 0.000 0.250 274 D C -0.988 175.302 176.300 -0.017 0.000 1.135 274 D CA -0.074 53.954 54.000 0.046 0.000 0.955 274 D CB 2.616 43.435 40.800 0.032 0.000 1.442 274 D HN 0.199 nan 8.370 nan 0.000 0.471 275 S N 0.352 116.020 115.700 -0.054 0.000 2.550 275 S HA 0.443 4.918 4.470 0.009 0.000 0.270 275 S C -0.942 173.534 174.600 -0.206 0.000 1.145 275 S CA -0.617 57.470 58.200 -0.188 0.000 0.852 275 S CB 1.002 63.964 63.200 -0.398 0.000 1.119 275 S HN 0.433 nan 8.310 nan 0.000 0.465 276 N N 0.973 119.487 118.700 -0.310 0.000 2.171 276 N HA 0.246 4.992 4.740 0.009 0.000 0.212 276 N C -1.498 173.582 175.510 -0.717 0.000 1.184 276 N CA 0.306 53.092 53.050 -0.440 0.000 0.888 276 N CB 0.549 38.719 38.487 -0.528 0.000 1.038 276 N HN 0.544 nan 8.380 nan 0.000 0.517 277 Y N -0.307 119.699 120.300 -0.491 0.000 2.391 277 Y HA 0.488 5.043 4.550 0.010 0.000 0.341 277 Y C -0.681 174.666 175.900 -0.921 0.000 0.965 277 Y CA -0.812 56.967 58.100 -0.534 0.000 1.067 277 Y CB 1.109 39.271 38.460 -0.497 0.000 1.199 277 Y HN -0.225 nan 8.280 nan 0.000 0.450 278 F N 0.714 120.494 119.950 -0.283 0.000 2.563 278 F HA 0.475 5.006 4.527 0.007 0.000 0.316 278 F C -1.011 174.569 175.800 -0.367 0.000 1.076 278 F CA -1.392 56.415 58.000 -0.322 0.000 0.921 278 F CB 1.439 40.245 39.000 -0.323 0.000 1.209 278 F HN 0.408 nan 8.300 nan 0.000 0.462 279 W N 4.232 125.579 121.300 0.079 0.000 2.361 279 W HA 0.587 5.252 4.660 0.008 0.000 0.309 279 W C -0.844 175.712 176.519 0.062 0.000 1.122 279 W CA -0.789 56.578 57.345 0.036 0.000 1.208 279 W CB 1.297 30.780 29.460 0.038 0.000 1.246 279 W HN 0.160 nan 8.180 nan 0.000 0.490 280 L N 5.246 126.657 121.223 0.313 0.000 2.264 280 L HA 0.434 4.780 4.340 0.009 0.000 0.289 280 L C -0.066 176.919 176.870 0.192 0.000 1.044 280 L CA -0.877 54.084 54.840 0.202 0.000 0.807 280 L CB 0.671 42.804 42.059 0.122 0.000 1.192 280 L HN 0.375 nan 8.230 nan 0.000 0.425 281 R N 3.551 124.136 120.500 0.142 0.000 2.255 281 R HA 0.563 4.908 4.340 0.009 0.000 0.326 281 R C -1.139 175.206 176.300 0.076 0.000 0.986 281 R CA -0.217 55.940 56.100 0.094 0.000 0.847 281 R CB 0.849 31.189 30.300 0.067 0.000 1.111 281 R HN 0.802 nan 8.270 nan 0.000 0.452 282 S N 3.249 118.994 115.700 0.075 0.000 2.478 282 S HA 0.324 4.799 4.470 0.009 0.000 0.312 282 S C -1.117 173.524 174.600 0.069 0.000 1.094 282 S CA -0.928 57.314 58.200 0.070 0.000 1.081 282 S CB 1.817 65.062 63.200 0.074 0.000 1.007 282 S HN 0.514 nan 8.310 nan 0.000 0.475 283 D N 2.632 123.077 120.400 0.075 0.000 2.381 283 D HA 0.452 5.097 4.640 0.009 0.000 0.235 283 D C -0.685 175.672 176.300 0.095 0.000 1.068 283 D CA -0.153 53.897 54.000 0.084 0.000 0.832 283 D CB 1.545 42.399 40.800 0.091 0.000 1.101 283 D HN 0.358 nan 8.370 nan 0.000 0.515 284 I N 1.232 121.856 120.570 0.091 0.000 2.509 284 I HA 0.252 4.427 4.170 0.009 0.000 0.293 284 I C -0.070 176.103 176.117 0.092 0.000 1.020 284 I CA -0.384 60.974 61.300 0.096 0.000 1.088 284 I CB 2.265 40.334 38.000 0.115 0.000 1.267 284 I HN 0.057 nan 8.210 nan 0.000 0.430 285 T N 5.095 119.692 114.554 0.073 0.000 2.841 285 T HA 0.594 4.949 4.350 0.009 0.000 0.285 285 T C -0.706 174.035 174.700 0.068 0.000 0.991 285 T CA -0.540 61.601 62.100 0.069 0.000 0.966 285 T CB 1.856 70.754 68.868 0.050 0.000 0.962 285 T HN 0.197 nan 8.240 nan 0.000 0.438 286 V N 4.168 124.144 119.914 0.103 0.000 2.482 286 V HA 0.368 4.494 4.120 0.009 0.000 0.295 286 V C 0.512 176.665 176.094 0.098 0.000 1.026 286 V CA -0.942 61.430 62.300 0.121 0.000 0.856 286 V CB 1.136 33.083 31.823 0.207 0.000 1.001 286 V HN 0.996 nan 8.190 nan 0.000 0.424 287 N N 3.202 121.947 118.700 0.074 0.000 1.320 287 N HA -0.319 4.426 4.740 0.009 0.000 0.139 287 N C 1.507 177.048 175.510 0.051 0.000 0.550 287 N CA 2.155 55.239 53.050 0.058 0.000 1.036 287 N CB -0.459 38.065 38.487 0.061 0.000 1.344 287 N HN 0.945 nan 8.380 nan 0.000 0.468 288 E N 1.474 121.705 120.200 0.051 0.000 2.474 288 E HA 0.075 4.430 4.350 0.009 0.000 0.194 288 E C 0.210 176.840 176.600 0.050 0.000 1.041 288 E CA 0.309 56.734 56.400 0.042 0.000 0.874 288 E CB -0.067 29.652 29.700 0.032 0.000 0.914 288 E HN 0.635 nan 8.360 nan 0.000 0.498 289 I N 2.413 123.026 120.570 0.071 0.000 2.416 289 I HA 0.116 4.291 4.170 0.009 0.000 0.288 289 I C -0.145 176.027 176.117 0.092 0.000 1.051 289 I CA -0.003 61.351 61.300 0.089 0.000 1.375 289 I CB 0.539 38.622 38.000 0.138 0.000 1.407 289 I HN -0.093 nan 8.210 nan 0.000 0.516 290 E N 6.380 126.629 120.200 0.081 0.000 2.176 290 E HA 0.564 4.920 4.350 0.009 0.000 0.267 290 E C -1.240 175.414 176.600 0.090 0.000 0.893 290 E CA -0.682 55.765 56.400 0.079 0.000 0.761 290 E CB 2.675 32.410 29.700 0.058 0.000 1.133 290 E HN 0.327 nan 8.360 nan 0.000 0.409 291 L N 2.299 123.582 121.223 0.100 0.000 2.409 291 L HA 0.468 4.814 4.340 0.009 0.000 0.272 291 L C -1.088 175.829 176.870 0.078 0.000 0.980 291 L CA -0.122 54.780 54.840 0.103 0.000 0.826 291 L CB 2.177 44.317 42.059 0.135 0.000 1.268 291 L HN 0.422 nan 8.230 nan 0.000 0.407 292 T N 5.484 120.078 114.554 0.066 0.000 2.767 292 T HA 0.583 4.938 4.350 0.009 0.000 0.284 292 T C -0.528 174.203 174.700 0.052 0.000 0.973 292 T CA -0.148 61.986 62.100 0.057 0.000 0.996 292 T CB 1.038 69.935 68.868 0.049 0.000 0.927 292 T HN 0.546 nan 8.240 nan 0.000 0.456 293 M N 4.264 123.896 119.600 0.052 0.000 2.253 293 M HA 0.444 4.930 4.480 0.009 0.000 0.314 293 M C -1.275 175.082 176.300 0.095 0.000 1.019 293 M CA -0.629 54.702 55.300 0.052 0.000 0.932 293 M CB 1.204 33.809 32.600 0.009 0.000 1.606 293 M HN 0.268 nan 8.290 nan 0.000 0.430 294 N N 2.725 121.509 118.700 0.140 0.000 2.408 294 N HA 0.513 5.259 4.740 0.009 0.000 0.280 294 N C -1.443 174.249 175.510 0.304 0.000 1.002 294 N CA -0.338 52.824 53.050 0.187 0.000 0.907 294 N CB 1.738 40.287 38.487 0.104 0.000 1.161 294 N HN 0.635 nan 8.380 nan 0.000 0.488 295 S N 1.504 117.372 115.700 0.280 0.000 2.502 295 S HA 0.372 4.848 4.470 0.009 0.000 0.304 295 S C -0.520 174.103 174.600 0.038 0.000 1.097 295 S CA -0.669 57.633 58.200 0.171 0.000 1.045 295 S CB 1.669 64.962 63.200 0.155 0.000 1.019 295 S HN 0.390 nan 8.310 nan 0.000 0.481 296 L N 4.403 125.355 121.223 -0.452 0.000 2.265 296 L HA 0.593 4.938 4.340 0.009 0.000 0.288 296 L C -1.103 175.494 176.870 -0.456 0.000 1.058 296 L CA -0.118 54.260 54.840 -0.771 0.000 0.809 296 L CB 0.007 41.209 42.059 -1.429 0.000 1.179 296 L HN 0.615 nan 8.230 nan 0.000 0.429 297 I N 5.397 125.804 120.570 -0.271 0.000 2.377 297 I HA 0.397 4.573 4.170 0.009 0.000 0.293 297 I C -0.542 175.536 176.117 -0.065 0.000 0.987 297 I CA -0.734 60.499 61.300 -0.111 0.000 1.185 297 I CB 1.992 39.984 38.000 -0.014 0.000 1.341 297 I HN 0.365 nan 8.210 nan 0.000 0.455 298 V N 7.113 126.963 119.914 -0.108 0.000 2.483 298 V HA 0.445 4.570 4.120 0.009 0.000 0.295 298 V C 0.004 175.933 176.094 -0.274 0.000 1.035 298 V CA -0.683 61.459 62.300 -0.263 0.000 0.896 298 V CB 1.778 33.445 31.823 -0.259 0.000 0.986 298 V HN 0.778 nan 8.190 nan 0.000 0.447 299 R N 6.039 126.293 120.500 -0.410 0.000 2.296 299 R HA 0.237 4.583 4.340 0.009 0.000 0.323 299 R C 0.579 176.506 176.300 -0.622 0.000 1.067 299 R CA -0.274 55.366 56.100 -0.767 0.000 0.946 299 R CB 0.659 30.546 30.300 -0.689 0.000 0.991 299 R HN 0.788 nan 8.270 nan 0.000 0.448 300 M N 2.242 121.459 119.600 -0.639 0.000 2.545 300 M HA 0.244 4.729 4.480 0.009 0.000 0.264 300 M C 0.859 177.005 176.300 -0.256 0.000 1.155 300 M CA 0.640 55.697 55.300 -0.405 0.000 1.162 300 M CB 0.576 32.883 32.600 -0.489 0.000 1.330 300 M HN 0.711 nan 8.290 nan 0.000 0.479 301 G N -0.561 108.064 108.800 -0.292 0.000 2.645 301 G HA2 0.480 4.446 3.960 0.009 0.000 0.292 301 G HA3 0.480 4.446 3.960 0.009 0.000 0.292 301 G C -2.515 172.258 174.900 -0.212 0.000 1.415 301 G CA -0.592 44.414 45.100 -0.157 0.000 0.785 301 G HN -0.158 nan 8.290 nan 0.000 0.483 302 P HA -0.097 nan 4.420 nan 0.000 0.215 302 P C 0.668 177.974 177.300 0.010 0.000 1.153 302 P CA 1.311 64.377 63.100 -0.058 0.000 0.853 302 P CB 0.369 32.059 31.700 -0.016 0.000 0.788 303 Q N -1.542 118.280 119.800 0.037 0.000 2.182 303 Q HA 0.158 4.503 4.340 0.009 0.000 0.270 303 Q C -0.144 175.965 176.000 0.182 0.000 0.861 303 Q CA -0.086 55.794 55.803 0.128 0.000 1.098 303 Q CB 0.205 28.992 28.738 0.082 0.000 1.188 303 Q HN 0.449 nan 8.270 nan 0.000 0.464 304 H N -0.304 118.710 119.070 -0.093 0.000 3.078 304 H HA 0.344 4.905 4.556 0.008 0.000 0.319 304 H C -1.640 173.506 175.328 -0.304 0.000 0.995 304 H CA -0.622 55.365 56.048 -0.102 0.000 1.417 304 H CB 0.625 30.318 29.762 -0.115 0.000 1.598 304 H HN 0.023 nan 8.280 nan 0.000 0.515 305 F N 1.961 121.775 119.950 -0.227 0.000 2.508 305 F HA 0.461 4.992 4.527 0.007 0.000 0.325 305 F C 0.040 175.645 175.800 -0.325 0.000 1.090 305 F CA -0.452 57.370 58.000 -0.297 0.000 0.945 305 F CB 2.378 41.255 39.000 -0.206 0.000 1.156 305 F HN 0.293 nan 8.300 nan 0.000 0.463 306 S N 0.693 116.294 115.700 -0.165 0.000 2.599 306 S HA 0.647 5.122 4.470 0.009 0.000 0.287 306 S C -1.156 173.389 174.600 -0.093 0.000 1.105 306 S CA -0.872 57.248 58.200 -0.134 0.000 0.899 306 S CB 2.173 65.251 63.200 -0.203 0.000 1.100 306 S HN 0.266 nan 8.310 nan 0.000 0.482 307 V N 3.077 122.945 119.914 -0.077 0.000 2.406 307 V HA 0.227 4.353 4.120 0.009 0.000 0.272 307 V C 0.997 177.014 176.094 -0.128 0.000 1.043 307 V CA -0.164 62.072 62.300 -0.107 0.000 0.915 307 V CB 0.625 32.396 31.823 -0.086 0.000 0.988 307 V HN 0.828 nan 8.190 nan 0.000 0.466 308 L N 4.762 125.872 121.223 -0.187 0.000 2.068 308 L HA 0.153 4.498 4.340 0.009 0.000 0.204 308 L C 0.685 177.550 176.870 -0.009 0.000 1.076 308 L CA 1.261 56.025 54.840 -0.126 0.000 0.753 308 L CB 0.064 42.017 42.059 -0.176 0.000 0.910 308 L HN 0.756 nan 8.230 nan 0.000 0.439 309 W N -1.217 120.067 121.300 -0.027 0.000 2.989 309 W HA 0.435 5.101 4.660 0.011 0.000 0.344 309 W C -1.371 175.184 176.519 0.061 0.000 1.233 309 W CA -0.816 56.504 57.345 -0.040 0.000 1.187 309 W CB 0.525 30.007 29.460 0.037 0.000 1.443 309 W HN 0.004 nan 8.180 nan 0.000 0.573 310 H N -0.777 118.647 119.070 0.589 0.000 3.016 310 H HA 0.729 5.290 4.556 0.009 0.000 0.362 310 H C -1.563 174.034 175.328 0.449 0.000 1.233 310 H CA -1.173 55.176 56.048 0.501 0.000 1.124 310 H CB 3.040 32.933 29.762 0.219 0.000 1.850 310 H HN 0.482 nan 8.280 nan 0.000 0.549 311 Q N 1.257 121.357 119.800 0.500 0.000 2.377 311 Q HA 0.223 4.569 4.340 0.009 0.000 0.279 311 Q C -1.012 175.075 176.000 0.144 0.000 1.049 311 Q CA -1.056 54.904 55.803 0.261 0.000 0.825 311 Q CB 3.126 32.006 28.738 0.236 0.000 1.401 311 Q HN 0.846 nan 8.270 nan 0.000 0.404 312 T N -0.977 113.622 114.554 0.074 0.000 2.928 312 T HA 0.468 4.823 4.350 0.009 0.000 0.305 312 T C 0.434 175.170 174.700 0.060 0.000 1.035 312 T CA -0.095 62.039 62.100 0.057 0.000 1.145 312 T CB 0.693 69.593 68.868 0.054 0.000 0.963 312 T HN 0.631 nan 8.240 nan 0.000 0.545 313 G N 1.943 110.774 108.800 0.052 0.000 2.600 313 G HA2 0.584 4.550 3.960 0.009 0.000 0.303 313 G HA3 0.584 4.550 3.960 0.009 0.000 0.303 313 G C -0.542 174.374 174.900 0.027 0.000 1.253 313 G CA -1.177 43.945 45.100 0.037 0.000 0.974 313 G HN 1.001 nan 8.290 nan 0.000 0.483 314 E N -0.017 120.193 120.200 0.018 0.000 2.373 314 E HA 0.321 4.677 4.350 0.009 0.000 0.267 314 E C 0.458 177.070 176.600 0.020 0.000 1.032 314 E CA -0.288 56.123 56.400 0.017 0.000 0.889 314 E CB 1.119 30.828 29.700 0.016 0.000 0.984 314 E HN 0.240 nan 8.360 nan 0.000 0.425 315 S N 0.000 115.714 115.700 0.023 0.000 2.498 315 S HA 0.000 4.475 4.470 0.009 0.000 0.327 315 S CA 0.000 58.217 58.200 0.028 0.000 1.107 315 S CB 0.000 63.217 63.200 0.028 0.000 0.593 315 S HN 0.000 nan 8.310 nan 0.000 0.517