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 2dps_1_A DATA FIRST_RESID 3 DATA SEQUENCE LVQLSRHSIA FPSPEGALRE PNGLLALGGD LSPARLLMAY QRGIFPWFSP DATA SEQUENCE GDPILWWSPD PRAVLWPESL HISRSMKRFH KRSPYRVTMN YAFGQVIEGC DATA SEQUENCE ASDREXXTWI TRGVVEAYHR LHELGHAHSI EVWREDELVG GMYGVAQGTL DATA SEQUENCE FCGESMFSRM ENASKTALLV FCEEFIGHGG KLIDCQVLND HTASLGACEI DATA SEQUENCE PRRDYLNYLN QMRLGRLPNN FWVPRCLFSP 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.839 176.870 -0.051 0.000 1.165 3 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 3 L CB 0.000 42.017 42.059 -0.070 0.000 0.961 4 V N 1.213 121.095 119.914 -0.053 0.000 2.809 4 V HA 0.301 4.422 4.120 0.001 0.000 0.290 4 V C -1.503 174.555 176.094 -0.060 0.000 1.305 4 V CA -0.193 62.073 62.300 -0.057 0.000 0.939 4 V CB 1.968 33.752 31.823 -0.064 0.000 1.081 4 V HN 0.745 nan 8.190 nan 0.000 0.439 5 Q N 5.473 125.237 119.800 -0.059 0.000 2.286 5 Q HA 0.625 4.966 4.340 0.001 0.000 0.257 5 Q C -0.780 175.163 176.000 -0.094 0.000 0.941 5 Q CA -0.260 55.510 55.803 -0.056 0.000 0.912 5 Q CB 1.374 30.085 28.738 -0.044 0.000 1.192 5 Q HN 0.808 nan 8.270 nan 0.000 0.410 6 L N 1.872 123.027 121.223 -0.114 0.000 2.475 6 L HA 0.437 4.778 4.340 0.001 0.000 0.253 6 L C 0.253 177.043 176.870 -0.133 0.000 1.198 6 L CA -0.560 54.161 54.840 -0.198 0.000 0.814 6 L CB 1.215 43.086 42.059 -0.314 0.000 1.134 6 L HN 0.601 nan 8.230 nan 0.000 0.478 7 S N -0.718 114.893 115.700 -0.148 0.000 2.542 7 S HA 0.279 4.750 4.470 0.001 0.000 0.293 7 S C 0.653 175.227 174.600 -0.043 0.000 1.089 7 S CA -0.771 57.385 58.200 -0.072 0.000 0.961 7 S CB 1.686 64.853 63.200 -0.055 0.000 1.062 7 S HN 0.623 nan 8.310 nan 0.000 0.483 8 R N 2.409 122.905 120.500 -0.006 0.000 2.159 8 R HA -0.145 4.196 4.340 0.001 0.000 0.237 8 R C 1.614 177.929 176.300 0.024 0.000 1.131 8 R CA 1.710 57.810 56.100 0.002 0.000 0.982 8 R CB -1.339 28.962 30.300 0.002 0.000 0.868 8 R HN 0.901 nan 8.270 nan 0.000 0.453 9 H N 0.620 119.648 119.070 -0.070 0.000 2.650 9 H HA -0.089 4.467 4.556 0.001 0.000 0.297 9 H C 0.418 175.698 175.328 -0.080 0.000 1.038 9 H CA 1.984 57.991 56.048 -0.067 0.000 1.103 9 H CB -0.461 29.259 29.762 -0.069 0.000 1.451 9 H HN 0.315 nan 8.280 nan 0.000 0.680 10 S N -0.690 115.208 115.700 0.330 0.000 2.758 10 S HA 0.384 4.855 4.470 0.001 0.000 0.292 10 S C 0.716 175.265 174.600 -0.085 0.000 1.131 10 S CA -0.489 57.792 58.200 0.135 0.000 0.997 10 S CB 1.239 64.473 63.200 0.056 0.000 1.111 10 S HN 0.260 nan 8.310 nan 0.000 0.552 11 I N 0.979 121.486 120.570 -0.105 0.000 3.884 11 I HA 0.362 4.533 4.170 0.001 0.000 0.330 11 I C 0.983 176.940 176.117 -0.266 0.000 1.451 11 I CA -0.041 61.146 61.300 -0.189 0.000 1.165 11 I CB -0.669 37.297 38.000 -0.055 0.000 1.097 11 I HN 0.741 nan 8.210 nan 0.000 0.404 12 A N 0.609 123.258 122.820 -0.284 0.000 2.388 12 A HA 0.614 4.935 4.320 0.001 0.000 0.257 12 A C -0.649 176.674 177.584 -0.434 0.000 1.095 12 A CA 0.253 52.147 52.037 -0.238 0.000 0.791 12 A CB 0.006 18.898 19.000 -0.181 0.000 1.029 12 A HN 0.210 nan 8.150 nan 0.000 0.489 13 F N 2.262 122.111 119.950 -0.168 0.000 2.551 13 F HA 0.516 5.044 4.527 0.001 0.000 0.316 13 F C -1.697 174.021 175.800 -0.137 0.000 1.089 13 F CA -1.597 56.285 58.000 -0.197 0.000 0.915 13 F CB 2.299 41.166 39.000 -0.221 0.000 1.186 13 F HN 0.467 nan 8.300 nan 0.000 0.456 14 P HA 0.094 nan 4.420 nan 0.000 0.277 14 P C -0.542 176.775 177.300 0.029 0.000 1.240 14 P CA -0.362 62.750 63.100 0.020 0.000 0.798 14 P CB 1.440 33.133 31.700 -0.010 0.000 0.979 15 S N 2.202 117.907 115.700 0.008 0.000 2.575 15 S HA 0.033 4.504 4.470 0.001 0.000 0.295 15 S C -1.292 173.308 174.600 0.000 0.000 1.267 15 S CA -0.769 57.434 58.200 0.005 0.000 1.074 15 S CB -0.397 62.803 63.200 0.001 0.000 0.829 15 S HN 0.243 nan 8.310 nan 0.000 0.497 16 P HA -0.119 nan 4.420 nan 0.000 0.216 16 P C 1.153 178.456 177.300 0.005 0.000 1.150 16 P CA 0.974 64.073 63.100 -0.002 0.000 0.843 16 P CB 0.093 31.802 31.700 0.015 0.000 0.787 17 E N -0.943 119.262 120.200 0.009 0.000 2.333 17 E HA -0.065 4.285 4.350 0.001 0.000 0.198 17 E C 1.820 178.421 176.600 0.001 0.000 1.007 17 E CA 1.194 57.600 56.400 0.010 0.000 0.845 17 E CB -0.922 28.784 29.700 0.010 0.000 0.766 17 E HN 0.299 nan 8.360 nan 0.000 0.507 18 G N 0.498 109.294 108.800 -0.007 0.000 3.383 18 G HA2 0.320 4.281 3.960 0.001 0.000 0.251 18 G HA3 0.320 4.281 3.960 0.001 0.000 0.251 18 G C 0.492 175.378 174.900 -0.023 0.000 1.203 18 G CA 0.267 45.359 45.100 -0.014 0.000 0.852 18 G HN 0.229 nan 8.290 nan 0.000 0.531 19 A N -0.030 122.777 122.820 -0.022 0.000 2.313 19 A HA 0.660 4.980 4.320 0.001 0.000 0.261 19 A C 0.464 178.031 177.584 -0.030 0.000 1.090 19 A CA -0.420 51.594 52.037 -0.038 0.000 0.807 19 A CB 0.514 19.497 19.000 -0.028 0.000 1.055 19 A HN 0.274 nan 8.150 nan 0.000 0.492 20 L N 0.484 121.678 121.223 -0.048 0.000 2.464 20 L HA 0.229 4.570 4.340 0.001 0.000 0.264 20 L C 1.749 178.624 176.870 0.007 0.000 1.199 20 L CA -0.163 54.661 54.840 -0.027 0.000 0.818 20 L CB 0.372 42.404 42.059 -0.045 0.000 1.102 20 L HN 0.896 nan 8.230 nan 0.000 0.473 21 R N 0.112 120.621 120.500 0.014 0.000 2.140 21 R HA 0.058 4.399 4.340 0.001 0.000 0.213 21 R C -0.235 176.089 176.300 0.040 0.000 1.059 21 R CA 0.594 56.709 56.100 0.026 0.000 1.000 21 R CB 0.417 30.728 30.300 0.018 0.000 0.910 21 R HN 0.471 nan 8.270 nan 0.000 0.455 22 E N 0.601 120.825 120.200 0.039 0.000 2.334 22 E HA 0.195 4.545 4.350 0.001 0.000 0.280 22 E C -2.603 174.031 176.600 0.056 0.000 0.899 22 E CA -1.846 54.586 56.400 0.053 0.000 0.813 22 E CB 1.315 31.037 29.700 0.036 0.000 1.318 22 E HN -0.032 nan 8.360 nan 0.000 0.399 23 P HA 0.067 nan 4.420 nan 0.000 0.267 23 P C -0.286 177.147 177.300 0.222 0.000 1.209 23 P CA -0.328 62.888 63.100 0.193 0.000 0.763 23 P CB 0.568 32.470 31.700 0.336 0.000 0.816 24 N N 2.231 121.044 118.700 0.188 0.000 2.417 24 N HA 0.028 4.769 4.740 0.001 0.000 0.272 24 N C 1.437 177.112 175.510 0.275 0.000 1.304 24 N CA 1.725 54.869 53.050 0.157 0.000 0.906 24 N CB -0.450 38.082 38.487 0.075 0.000 1.135 24 N HN 0.787 nan 8.380 nan 0.000 0.483 25 G N 3.016 111.925 108.800 0.182 0.000 2.194 25 G HA2 -0.232 3.729 3.960 0.001 0.000 0.236 25 G HA3 -0.232 3.729 3.960 0.001 0.000 0.236 25 G C 0.313 175.219 174.900 0.009 0.000 0.987 25 G CA -0.158 45.050 45.100 0.179 0.000 0.635 25 G HN 0.575 nan 8.290 nan 0.000 0.520 26 L N 0.925 121.996 121.223 -0.254 0.000 2.584 26 L HA 0.321 4.662 4.340 0.001 0.000 0.272 26 L C 1.526 178.158 176.870 -0.396 0.000 1.195 26 L CA 0.496 54.851 54.840 -0.810 0.000 0.920 26 L CB 0.950 42.584 42.059 -0.708 0.000 1.173 26 L HN 0.336 nan 8.230 nan 0.000 0.489 27 L N 5.102 126.106 121.223 -0.364 0.000 2.694 27 L HA 0.534 4.875 4.340 0.001 0.000 0.228 27 L C 0.182 177.000 176.870 -0.086 0.000 1.048 27 L CA 0.832 55.578 54.840 -0.157 0.000 0.887 27 L CB 0.533 42.538 42.059 -0.090 0.000 1.265 27 L HN 0.631 nan 8.230 nan 0.000 0.492 28 A N -0.414 122.381 122.820 -0.042 0.000 2.601 28 A HA 0.671 4.991 4.320 0.001 0.000 0.291 28 A C -1.799 175.889 177.584 0.173 0.000 1.075 28 A CA -0.196 51.870 52.037 0.047 0.000 0.671 28 A CB 0.910 19.940 19.000 0.050 0.000 1.277 28 A HN 0.296 nan 8.150 nan 0.000 0.417 29 L N -1.253 120.052 121.223 0.136 0.000 2.359 29 L HA 0.975 5.316 4.340 0.001 0.000 0.256 29 L C 0.379 177.340 176.870 0.151 0.000 1.026 29 L CA -0.093 54.831 54.840 0.141 0.000 0.828 29 L CB 1.759 43.822 42.059 0.006 0.000 1.406 29 L HN 2.583 nan 8.230 nan 0.000 0.413 30 G N -0.159 108.713 108.800 0.120 0.000 2.584 30 G HA2 0.331 4.291 3.960 0.001 0.000 0.229 30 G HA3 0.331 4.291 3.960 0.001 0.000 0.229 30 G C 0.411 175.436 174.900 0.208 0.000 1.320 30 G CA 0.070 45.224 45.100 0.091 0.000 0.891 30 G HN 2.692 nan 8.290 nan 0.000 0.573 31 G N -0.699 108.155 108.800 0.089 0.000 2.520 31 G HA2 0.416 4.377 3.960 0.001 0.000 0.248 31 G HA3 0.416 4.377 3.960 0.001 0.000 0.248 31 G C -0.053 174.927 174.900 0.134 0.000 1.161 31 G CA 1.455 46.602 45.100 0.079 0.000 0.946 31 G HN 2.989 nan 8.290 nan 0.000 0.565 32 D N -2.198 118.345 120.400 0.238 0.000 2.970 32 D HA 0.541 5.182 4.640 0.001 0.000 0.344 32 D C 0.030 176.536 176.300 0.344 0.000 1.365 32 D CA -0.526 53.602 54.000 0.213 0.000 0.910 32 D CB 0.152 41.026 40.800 0.123 0.000 1.445 32 D HN 0.820 nan 8.370 nan 0.000 0.532 33 L N 0.655 122.031 121.223 0.255 0.000 3.218 33 L HA 0.350 4.691 4.340 0.001 0.000 0.279 33 L C 0.144 177.126 176.870 0.187 0.000 1.287 33 L CA -0.541 54.469 54.840 0.282 0.000 1.024 33 L CB 0.312 42.520 42.059 0.248 0.000 1.409 33 L HN 0.503 nan 8.230 nan 0.000 0.580 34 S N -1.350 114.444 115.700 0.158 0.000 2.568 34 S HA 0.187 4.658 4.470 0.001 0.000 0.282 34 S C -1.684 172.967 174.600 0.085 0.000 1.338 34 S CA -0.919 57.339 58.200 0.096 0.000 1.045 34 S CB 0.874 64.116 63.200 0.070 0.000 0.873 34 S HN -0.023 nan 8.310 nan 0.000 0.516 35 P HA -0.180 nan 4.420 nan 0.000 0.216 35 P C 1.685 178.991 177.300 0.010 0.000 1.157 35 P CA 2.208 65.311 63.100 0.005 0.000 0.880 35 P CB -0.242 31.450 31.700 -0.012 0.000 0.791 36 A N -0.498 122.333 122.820 0.019 0.000 1.877 36 A HA -0.240 4.080 4.320 0.001 0.000 0.216 36 A C 2.416 180.038 177.584 0.064 0.000 1.186 36 A CA 1.794 53.844 52.037 0.022 0.000 0.620 36 A CB -1.212 17.797 19.000 0.016 0.000 0.822 36 A HN 0.025 nan 8.150 nan 0.000 0.443 37 R N -0.593 119.960 120.500 0.089 0.000 2.092 37 R HA -0.021 4.319 4.340 0.001 0.000 0.231 37 R C 2.044 178.491 176.300 0.245 0.000 1.119 37 R CA 1.224 57.403 56.100 0.131 0.000 0.970 37 R CB -0.330 30.029 30.300 0.099 0.000 0.864 37 R HN 0.555 nan 8.270 nan 0.000 0.440 38 L N 0.340 121.717 121.223 0.257 0.000 2.005 38 L HA -0.217 4.124 4.340 0.001 0.000 0.207 38 L C 2.334 179.387 176.870 0.305 0.000 1.072 38 L CA 0.778 55.816 54.840 0.331 0.000 0.744 38 L CB -0.428 41.761 42.059 0.218 0.000 0.895 38 L HN 0.254 nan 8.230 nan 0.000 0.433 39 L N -0.872 120.451 121.223 0.166 0.000 2.013 39 L HA -0.286 4.055 4.340 0.001 0.000 0.212 39 L C 2.547 179.504 176.870 0.145 0.000 1.073 39 L CA 1.987 56.895 54.840 0.113 0.000 0.753 39 L CB -0.991 41.031 42.059 -0.062 0.000 0.890 39 L HN 0.367 nan 8.230 nan 0.000 0.432 40 M N -0.454 119.219 119.600 0.122 0.000 2.159 40 M HA -0.125 4.356 4.480 0.001 0.000 0.263 40 M C 2.209 178.497 176.300 -0.021 0.000 1.063 40 M CA 1.821 57.186 55.300 0.108 0.000 1.110 40 M CB -0.401 32.314 32.600 0.191 0.000 1.374 40 M HN 0.182 nan 8.290 nan 0.000 0.411 41 A N -0.837 121.914 122.820 -0.115 0.000 1.883 41 A HA -0.200 4.120 4.320 0.001 0.000 0.217 41 A C 1.970 179.373 177.584 -0.302 0.000 1.186 41 A CA 1.914 53.636 52.037 -0.525 0.000 0.624 41 A CB -1.338 17.489 19.000 -0.288 0.000 0.822 41 A HN 0.617 nan 8.150 nan 0.000 0.444 42 Y N 0.009 120.337 120.300 0.045 0.000 2.200 42 Y HA -0.195 4.355 4.550 0.001 0.000 0.290 42 Y C 2.754 178.696 175.900 0.070 0.000 1.137 42 Y CA 1.707 59.869 58.100 0.103 0.000 1.163 42 Y CB -0.555 37.973 38.460 0.115 0.000 0.988 42 Y HN 0.397 nan 8.280 nan 0.000 0.518 43 Q N -0.003 119.902 119.800 0.175 0.000 2.197 43 Q HA -0.207 4.134 4.340 0.001 0.000 0.207 43 Q C 1.419 177.453 176.000 0.058 0.000 0.984 43 Q CA 1.549 57.418 55.803 0.110 0.000 0.869 43 Q CB -0.206 28.582 28.738 0.082 0.000 0.906 43 Q HN 0.477 nan 8.270 nan 0.000 0.426 44 R N -0.908 119.593 120.500 0.001 0.000 2.466 44 R HA 0.174 4.515 4.340 0.001 0.000 0.279 44 R C 0.532 176.828 176.300 -0.008 0.000 0.976 44 R CA 0.419 56.503 56.100 -0.027 0.000 1.081 44 R CB 0.829 31.083 30.300 -0.077 0.000 1.215 44 R HN 0.287 nan 8.270 nan 0.000 0.546 45 G N 1.725 110.570 108.800 0.075 0.000 2.160 45 G HA2 -0.266 3.695 3.960 0.001 0.000 0.244 45 G HA3 -0.266 3.695 3.960 0.001 0.000 0.244 45 G C 0.020 174.988 174.900 0.113 0.000 1.022 45 G CA 0.036 45.272 45.100 0.227 0.000 0.741 45 G HN 0.271 nan 8.290 nan 0.000 0.508 46 I N -0.450 120.074 120.570 -0.077 0.000 2.740 46 I HA 0.854 5.025 4.170 0.001 0.000 0.303 46 I C 0.069 176.099 176.117 -0.146 0.000 1.044 46 I CA -1.536 59.649 61.300 -0.193 0.000 1.064 46 I CB 1.837 39.579 38.000 -0.429 0.000 1.249 46 I HN 0.186 nan 8.210 nan 0.000 0.433 47 F N 3.535 123.503 119.950 0.028 0.000 2.631 47 F HA 0.787 5.315 4.527 0.001 0.000 0.308 47 F C -3.154 172.797 175.800 0.252 0.000 1.097 47 F CA -2.729 55.277 58.000 0.011 0.000 0.952 47 F CB 1.127 40.096 39.000 -0.051 0.000 1.307 47 F HN 0.067 nan 8.300 nan 0.000 0.450 48 P HA 0.314 nan 4.420 nan 0.000 0.284 48 P C -1.794 175.692 177.300 0.311 0.000 1.258 48 P CA -0.013 63.121 63.100 0.058 0.000 0.824 48 P CB 1.895 33.440 31.700 -0.258 0.000 1.038 49 W N 5.212 126.582 121.300 0.116 0.000 4.000 49 W HA 0.491 5.151 4.660 0.001 0.000 0.302 49 W C -2.287 174.348 176.519 0.193 0.000 1.206 49 W CA -0.231 56.869 57.345 -0.408 0.000 1.286 49 W CB 0.822 29.870 29.460 -0.686 0.000 1.234 49 W HN 0.426 nan 8.180 nan 0.000 0.477 50 F N 3.167 122.553 119.950 -0.939 0.000 2.708 50 F HA 0.616 5.144 4.527 0.001 0.000 0.309 50 F C -0.505 174.948 175.800 -0.579 0.000 1.120 50 F CA -0.997 56.633 58.000 -0.615 0.000 0.978 50 F CB 0.266 39.186 39.000 -0.133 0.000 1.283 50 F HN 0.270 nan 8.300 nan 0.000 0.439 51 S N 1.536 116.993 115.700 -0.406 0.000 2.592 51 S HA 0.607 5.077 4.470 0.001 0.000 0.271 51 S C -2.604 171.968 174.600 -0.046 0.000 1.326 51 S CA -1.101 56.952 58.200 -0.245 0.000 1.024 51 S CB 0.712 63.855 63.200 -0.097 0.000 0.921 51 S HN 0.670 nan 8.310 nan 0.000 0.527 52 P HA 0.281 nan 4.420 nan 0.000 0.268 52 P C 1.051 178.392 177.300 0.068 0.000 1.204 52 P CA 0.833 63.943 63.100 0.016 0.000 0.768 52 P CB 0.511 32.186 31.700 -0.042 0.000 0.842 53 G N 2.492 111.358 108.800 0.110 0.000 2.376 53 G HA2 -0.155 3.806 3.960 0.001 0.000 0.208 53 G HA3 -0.155 3.806 3.960 0.001 0.000 0.208 53 G C -0.020 174.934 174.900 0.090 0.000 1.032 53 G CA -0.226 44.921 45.100 0.079 0.000 0.641 53 G HN 0.524 nan 8.290 nan 0.000 0.503 54 D N 2.652 123.133 120.400 0.136 0.000 2.383 54 D HA 0.536 5.177 4.640 0.001 0.000 0.248 54 D C -1.680 174.635 176.300 0.025 0.000 1.170 54 D CA -0.649 53.413 54.000 0.102 0.000 0.977 54 D CB 0.976 41.862 40.800 0.143 0.000 1.120 54 D HN 0.298 nan 8.370 nan 0.000 0.481 55 P HA 0.296 nan 4.420 nan 0.000 0.278 55 P C -0.035 176.939 177.300 -0.543 0.000 1.258 55 P CA -0.472 62.495 63.100 -0.223 0.000 0.811 55 P CB 0.863 32.494 31.700 -0.115 0.000 1.063 56 I N 0.637 120.759 120.570 -0.746 0.000 2.752 56 I HA -0.010 4.160 4.170 0.001 0.000 0.289 56 I C 0.489 176.293 176.117 -0.523 0.000 1.197 56 I CA 0.545 61.196 61.300 -1.080 0.000 1.432 56 I CB -0.398 37.238 38.000 -0.607 0.000 1.359 56 I HN 0.055 nan 8.210 nan 0.000 0.571 57 L N 6.228 127.198 121.223 -0.422 0.000 2.362 57 L HA 0.470 4.811 4.340 0.001 0.000 0.275 57 L C -1.139 175.591 176.870 -0.233 0.000 0.998 57 L CA -0.634 54.112 54.840 -0.157 0.000 0.820 57 L CB 1.502 43.636 42.059 0.126 0.000 1.270 57 L HN 0.526 nan 8.230 nan 0.000 0.415 58 W N 1.289 122.499 121.300 -0.150 0.000 2.627 58 W HA 0.604 5.265 4.660 0.001 0.000 0.339 58 W C -0.940 175.300 176.519 -0.466 0.000 1.058 58 W CA -0.204 57.081 57.345 -0.099 0.000 1.223 58 W CB 1.374 30.841 29.460 0.013 0.000 1.389 58 W HN 0.293 nan 8.180 nan 0.000 0.541 59 W N 0.425 121.523 121.300 -0.337 0.000 3.029 59 W HA 0.609 5.270 4.660 0.001 0.000 0.339 59 W C -0.302 175.811 176.519 -0.675 0.000 1.198 59 W CA -1.348 55.657 57.345 -0.567 0.000 1.148 59 W CB 1.788 30.776 29.460 -0.788 0.000 1.451 59 W HN 0.111 nan 8.180 nan 0.000 0.564 60 S N 2.629 118.263 115.700 -0.111 0.000 2.689 60 S HA 0.278 4.749 4.470 0.001 0.000 0.151 60 S C -2.714 171.914 174.600 0.047 0.000 1.155 60 S CA -0.890 57.287 58.200 -0.039 0.000 1.144 60 S CB 0.015 63.203 63.200 -0.020 0.000 1.526 60 S HN 0.183 nan 8.310 nan 0.000 0.419 61 P HA 0.343 nan 4.420 nan 0.000 0.271 61 P C -1.001 176.333 177.300 0.056 0.000 1.233 61 P CA 0.042 63.194 63.100 0.086 0.000 0.789 61 P CB 0.614 32.361 31.700 0.079 0.000 0.951 62 D N 1.044 121.472 120.400 0.048 0.000 2.602 62 D HA 0.326 4.967 4.640 0.001 0.000 0.245 62 D C -2.382 173.936 176.300 0.031 0.000 1.325 62 D CA -2.052 51.975 54.000 0.044 0.000 0.952 62 D CB 1.253 42.081 40.800 0.047 0.000 1.317 62 D HN 0.171 nan 8.370 nan 0.000 0.577 63 P HA 0.367 nan 4.420 nan 0.000 0.277 63 P C -0.571 176.732 177.300 0.004 0.000 1.276 63 P CA -0.632 62.487 63.100 0.031 0.000 0.788 63 P CB 1.098 32.818 31.700 0.034 0.000 1.114 64 R N -0.203 120.292 120.500 -0.008 0.000 2.445 64 R HA 0.619 4.960 4.340 0.001 0.000 0.308 64 R C -0.679 175.556 176.300 -0.108 0.000 0.961 64 R CA -0.571 55.468 56.100 -0.103 0.000 0.862 64 R CB 0.776 30.937 30.300 -0.231 0.000 1.144 64 R HN 0.578 nan 8.270 nan 0.000 0.447 65 A N 3.330 126.063 122.820 -0.145 0.000 2.401 65 A HA 0.554 4.875 4.320 0.001 0.000 0.259 65 A C -0.743 176.743 177.584 -0.164 0.000 1.103 65 A CA -0.339 51.621 52.037 -0.129 0.000 0.789 65 A CB 0.814 19.729 19.000 -0.142 0.000 1.035 65 A HN 0.549 nan 8.150 nan 0.000 0.491 66 V N 2.423 122.256 119.914 -0.134 0.000 3.206 66 V HA 0.730 4.850 4.120 0.001 0.000 0.305 66 V C -1.760 174.215 176.094 -0.199 0.000 1.257 66 V CA -0.627 61.560 62.300 -0.188 0.000 1.057 66 V CB 2.334 34.024 31.823 -0.222 0.000 1.075 66 V HN 1.113 nan 8.190 nan 0.000 0.443 67 L N 2.390 123.460 121.223 -0.256 0.000 2.491 67 L HA 0.615 4.955 4.340 0.001 0.000 0.267 67 L C -1.746 175.010 176.870 -0.190 0.000 0.971 67 L CA -0.062 54.681 54.840 -0.162 0.000 0.857 67 L CB 1.717 43.745 42.059 -0.051 0.000 1.226 67 L HN 0.695 nan 8.230 nan 0.000 0.408 68 W N 7.671 128.998 121.300 0.045 0.000 2.485 68 W HA 0.342 5.002 4.660 0.001 0.000 0.315 68 W C -1.315 175.238 176.519 0.056 0.000 1.304 68 W CA -1.242 56.126 57.345 0.039 0.000 1.345 68 W CB 0.414 29.879 29.460 0.008 0.000 1.368 68 W HN 0.522 nan 8.180 nan 0.000 0.497 69 P HA -0.306 nan 4.420 nan 0.000 0.220 69 P C 0.981 178.371 177.300 0.149 0.000 1.155 69 P CA 2.042 65.263 63.100 0.202 0.000 0.880 69 P CB 0.267 32.120 31.700 0.254 0.000 0.790 70 E N -1.272 119.022 120.200 0.158 0.000 2.347 70 E HA -0.020 4.330 4.350 0.001 0.000 0.196 70 E C 1.202 177.859 176.600 0.094 0.000 1.008 70 E CA 0.630 57.087 56.400 0.095 0.000 0.852 70 E CB -0.229 29.510 29.700 0.065 0.000 0.783 70 E HN 0.227 nan 8.360 nan 0.000 0.505 71 S N 0.819 116.605 115.700 0.144 0.000 2.577 71 S HA 0.063 4.534 4.470 0.001 0.000 0.219 71 S C 0.294 174.963 174.600 0.115 0.000 0.962 71 S CA -0.385 57.893 58.200 0.130 0.000 0.921 71 S CB 0.035 63.343 63.200 0.179 0.000 0.789 71 S HN 0.125 nan 8.310 nan 0.000 0.497 72 L N 4.097 125.374 121.223 0.090 0.000 2.584 72 L HA 0.061 4.401 4.340 0.001 0.000 0.272 72 L C 0.255 177.159 176.870 0.057 0.000 1.195 72 L CA 0.516 55.391 54.840 0.057 0.000 0.920 72 L CB -0.234 41.838 42.059 0.021 0.000 1.173 72 L HN 0.269 nan 8.230 nan 0.000 0.489 73 H N 6.777 125.833 119.070 -0.022 0.000 2.580 73 H HA 0.351 4.908 4.556 0.001 0.000 0.322 73 H C -0.961 174.343 175.328 -0.040 0.000 1.082 73 H CA -0.444 55.588 56.048 -0.026 0.000 1.383 73 H CB 0.755 30.501 29.762 -0.026 0.000 1.450 73 H HN 0.667 nan 8.280 nan 0.000 0.505 74 I N 5.171 125.368 120.570 -0.622 0.000 2.448 74 I HA 0.034 4.205 4.170 0.001 0.000 0.281 74 I C 0.575 176.374 176.117 -0.529 0.000 1.027 74 I CA -0.643 60.396 61.300 -0.436 0.000 1.111 74 I CB 1.539 39.403 38.000 -0.228 0.000 1.236 74 I HN 0.562 nan 8.210 nan 0.000 0.452 75 S N 5.336 120.799 115.700 -0.395 0.000 2.580 75 S HA 0.164 4.635 4.470 0.001 0.000 0.261 75 S C 1.151 175.692 174.600 -0.098 0.000 1.366 75 S CA -0.177 57.915 58.200 -0.180 0.000 0.996 75 S CB 0.914 64.096 63.200 -0.030 0.000 0.902 75 S HN 0.654 nan 8.310 nan 0.000 0.566 76 R N 0.715 121.196 120.500 -0.032 0.000 2.115 76 R HA -0.060 4.281 4.340 0.001 0.000 0.226 76 R C 2.754 179.065 176.300 0.017 0.000 1.100 76 R CA 1.353 57.450 56.100 -0.004 0.000 0.980 76 R CB -0.579 29.729 30.300 0.013 0.000 0.875 76 R HN 0.912 nan 8.270 nan 0.000 0.445 77 S N 0.577 116.289 115.700 0.020 0.000 2.383 77 S HA -0.174 4.296 4.470 0.001 0.000 0.227 77 S C 1.957 176.598 174.600 0.068 0.000 1.026 77 S CA 1.057 59.282 58.200 0.042 0.000 0.981 77 S CB -0.116 63.100 63.200 0.027 0.000 0.818 77 S HN 0.148 nan 8.310 nan 0.000 0.472 78 M N 1.900 121.516 119.600 0.026 0.000 2.132 78 M HA 0.147 4.627 4.480 0.001 0.000 0.263 78 M C 1.889 178.269 176.300 0.133 0.000 1.065 78 M CA 1.556 56.882 55.300 0.043 0.000 1.122 78 M CB -0.543 32.031 32.600 -0.044 0.000 1.365 78 M HN 0.195 nan 8.290 nan 0.000 0.411 79 K N -0.701 119.742 120.400 0.072 0.000 2.063 79 K HA -0.167 4.153 4.320 0.001 0.000 0.208 79 K C 2.221 178.897 176.600 0.126 0.000 1.048 79 K CA 1.607 57.950 56.287 0.092 0.000 0.928 79 K CB -0.216 32.306 32.500 0.037 0.000 0.713 79 K HN 0.299 nan 8.250 nan 0.000 0.442 80 R N -0.067 120.500 120.500 0.111 0.000 2.081 80 R HA -0.125 4.215 4.340 0.001 0.000 0.235 80 R C 2.089 178.466 176.300 0.128 0.000 1.131 80 R CA 1.586 57.744 56.100 0.096 0.000 0.960 80 R CB -0.326 30.024 30.300 0.085 0.000 0.856 80 R HN 0.166 nan 8.270 nan 0.000 0.436 81 F N -0.072 119.892 119.950 0.023 0.000 2.075 81 F HA -0.233 4.295 4.527 0.001 0.000 0.297 81 F C 2.341 178.165 175.800 0.040 0.000 1.113 81 F CA 2.084 60.094 58.000 0.018 0.000 1.218 81 F CB -0.290 38.724 39.000 0.024 0.000 0.984 81 F HN 0.132 nan 8.300 nan 0.000 0.472 82 H N 0.356 119.571 119.070 0.241 0.000 2.456 82 H HA -0.118 4.438 4.556 0.001 0.000 0.296 82 H C 2.192 177.557 175.328 0.062 0.000 1.079 82 H CA 1.845 57.962 56.048 0.115 0.000 1.322 82 H CB -0.230 29.557 29.762 0.041 0.000 1.388 82 H HN 0.275 nan 8.280 nan 0.000 0.538 83 K N 0.190 120.586 120.400 -0.006 0.000 2.288 83 K HA -0.033 4.287 4.320 0.001 0.000 0.201 83 K C 0.789 177.337 176.600 -0.086 0.000 1.048 83 K CA 0.910 57.171 56.287 -0.044 0.000 0.956 83 K CB 0.223 32.727 32.500 0.006 0.000 0.746 83 K HN 0.264 nan 8.250 nan 0.000 0.461 84 R N 0.273 120.690 120.500 -0.139 0.000 2.629 84 R HA 0.143 4.483 4.340 0.001 0.000 0.386 84 R C -0.251 175.858 176.300 -0.319 0.000 1.071 84 R CA -0.223 55.762 56.100 -0.191 0.000 1.104 84 R CB 1.143 31.335 30.300 -0.181 0.000 1.370 84 R HN -0.050 nan 8.270 nan 0.000 0.574 85 S N 2.397 117.920 115.700 -0.296 0.000 2.573 85 S HA 0.012 4.483 4.470 0.001 0.000 0.297 85 S C -1.231 173.190 174.600 -0.298 0.000 1.280 85 S CA -0.721 57.270 58.200 -0.348 0.000 1.061 85 S CB 0.581 63.810 63.200 0.049 0.000 0.812 85 S HN 0.225 nan 8.310 nan 0.000 0.500 86 P HA 0.200 nan 4.420 nan 0.000 0.268 86 P C -0.795 176.439 177.300 -0.111 0.000 1.329 86 P CA 0.038 62.935 63.100 -0.337 0.000 0.899 86 P CB -0.014 31.405 31.700 -0.468 0.000 1.378 87 Y N 0.117 120.505 120.300 0.146 0.000 2.487 87 Y HA 0.551 5.101 4.550 0.001 0.000 0.337 87 Y C 1.159 177.226 175.900 0.279 0.000 1.076 87 Y CA -1.290 56.944 58.100 0.224 0.000 1.115 87 Y CB 2.009 40.625 38.460 0.260 0.000 1.235 87 Y HN -0.416 nan 8.280 nan 0.000 0.468 88 R N 1.077 121.856 120.500 0.464 0.000 2.711 88 R HA 0.698 5.038 4.340 0.001 0.000 0.284 88 R C -1.642 174.914 176.300 0.426 0.000 0.968 88 R CA -1.013 55.302 56.100 0.358 0.000 0.924 88 R CB 2.420 32.842 30.300 0.204 0.000 1.162 88 R HN 0.385 nan 8.270 nan 0.000 0.465 89 V N 1.611 121.754 119.914 0.380 0.000 2.604 89 V HA 0.502 4.623 4.120 0.001 0.000 0.305 89 V C 0.162 176.344 176.094 0.145 0.000 1.043 89 V CA -0.656 61.803 62.300 0.264 0.000 0.888 89 V CB 1.883 33.855 31.823 0.248 0.000 0.995 89 V HN 1.016 nan 8.190 nan 0.000 0.429 90 T N 1.527 116.128 114.554 0.080 0.000 2.887 90 T HA 0.785 5.136 4.350 0.001 0.000 0.292 90 T C -0.721 173.982 174.700 0.005 0.000 1.087 90 T CA -0.787 61.239 62.100 -0.125 0.000 1.009 90 T CB 2.163 70.633 68.868 -0.662 0.000 1.203 90 T HN 0.642 nan 8.240 nan 0.000 0.518 91 M N 2.126 121.757 119.600 0.050 0.000 2.321 91 M HA 0.421 4.901 4.480 0.001 0.000 0.315 91 M C -0.667 175.855 176.300 0.371 0.000 1.052 91 M CA -0.308 55.112 55.300 0.200 0.000 0.936 91 M CB 0.900 33.580 32.600 0.133 0.000 1.639 91 M HN 0.854 nan 8.290 nan 0.000 0.433 92 N N 3.455 122.405 118.700 0.416 0.000 2.716 92 N HA -0.243 4.498 4.740 0.001 0.000 0.250 92 N C -0.622 175.202 175.510 0.522 0.000 1.033 92 N CA 0.946 54.283 53.050 0.479 0.000 0.727 92 N CB -1.232 37.583 38.487 0.547 0.000 0.950 92 N HN 0.684 nan 8.380 nan 0.000 0.541 93 Y N -0.674 119.794 120.300 0.281 0.000 2.343 93 Y HA 0.340 4.891 4.550 0.001 0.000 0.294 93 Y C 1.581 177.654 175.900 0.289 0.000 1.122 93 Y CA 1.084 59.359 58.100 0.292 0.000 1.173 93 Y CB 0.471 39.173 38.460 0.403 0.000 1.077 93 Y HN 0.271 nan 8.280 nan 0.000 0.542 94 A N -1.137 121.945 122.820 0.437 0.000 3.410 94 A HA 0.225 4.545 4.320 0.001 0.000 0.276 94 A C 0.566 178.207 177.584 0.096 0.000 0.995 94 A CA -0.553 51.650 52.037 0.277 0.000 0.934 94 A CB -1.298 17.906 19.000 0.340 0.000 1.191 94 A HN 0.336 nan 8.150 nan 0.000 0.511 95 F N 1.350 121.207 119.950 -0.154 0.000 2.063 95 F HA -0.186 4.342 4.527 0.001 0.000 0.298 95 F C 2.113 177.738 175.800 -0.291 0.000 1.109 95 F CA 2.956 60.727 58.000 -0.382 0.000 1.212 95 F CB -0.187 38.187 39.000 -1.043 0.000 0.973 95 F HN 0.430 nan 8.300 nan 0.000 0.480 96 G N -0.845 107.968 108.800 0.021 0.000 2.476 96 G HA2 -0.306 3.655 3.960 0.001 0.000 0.218 96 G HA3 -0.306 3.655 3.960 0.001 0.000 0.218 96 G C 1.486 176.316 174.900 -0.117 0.000 1.164 96 G CA 0.985 46.128 45.100 0.071 0.000 0.768 96 G HN 0.486 nan 8.290 nan 0.000 0.560 97 Q N -0.414 119.333 119.800 -0.090 0.000 2.119 97 Q HA -0.019 4.321 4.340 0.001 0.000 0.201 97 Q C 2.894 178.728 176.000 -0.276 0.000 0.972 97 Q CA 1.103 56.821 55.803 -0.141 0.000 0.847 97 Q CB -0.145 28.567 28.738 -0.044 0.000 0.903 97 Q HN 0.400 nan 8.270 nan 0.000 0.433 98 V N 1.178 120.925 119.914 -0.278 0.000 2.261 98 V HA -0.282 3.839 4.120 0.001 0.000 0.246 98 V C 2.134 177.948 176.094 -0.467 0.000 1.047 98 V CA 1.760 63.914 62.300 -0.244 0.000 1.015 98 V CB -0.466 31.228 31.823 -0.214 0.000 0.642 98 V HN 0.414 nan 8.190 nan 0.000 0.446 99 I N -0.326 119.797 120.570 -0.744 0.000 2.286 99 I HA -0.199 3.972 4.170 0.001 0.000 0.248 99 I C 2.659 178.433 176.117 -0.572 0.000 1.115 99 I CA 1.503 62.262 61.300 -0.901 0.000 1.392 99 I CB -0.122 37.174 38.000 -1.173 0.000 1.065 99 I HN 0.351 nan 8.210 nan 0.000 0.418 100 E N 0.614 120.535 120.200 -0.466 0.000 2.110 100 E HA -0.170 4.181 4.350 0.001 0.000 0.193 100 E C 2.101 178.408 176.600 -0.488 0.000 0.988 100 E CA 1.308 57.479 56.400 -0.381 0.000 0.804 100 E CB -0.511 29.022 29.700 -0.277 0.000 0.745 100 E HN 0.667 nan 8.360 nan 0.000 0.458 101 G N 0.579 108.942 108.800 -0.728 0.000 2.422 101 G HA2 -0.253 3.707 3.960 0.001 0.000 0.218 101 G HA3 -0.253 3.707 3.960 0.001 0.000 0.218 101 G C 1.853 176.121 174.900 -1.053 0.000 1.146 101 G CA 0.961 45.279 45.100 -1.303 0.000 0.769 101 G HN 0.298 nan 8.290 nan 0.000 0.547 102 C N 0.678 119.590 119.300 -0.647 0.000 2.450 102 C HA 0.331 4.792 4.460 0.001 0.000 0.279 102 C C 3.457 178.318 174.990 -0.215 0.000 1.335 102 C CA 0.549 59.431 59.018 -0.228 0.000 1.749 102 C CB -0.698 27.047 27.740 0.008 0.000 1.963 102 C HN 0.556 nan 8.230 nan 0.000 0.501 103 A N 1.211 123.846 122.820 -0.308 0.000 1.929 103 A HA -0.092 4.229 4.320 0.001 0.000 0.216 103 A C 2.168 179.618 177.584 -0.224 0.000 1.176 103 A CA 1.880 53.748 52.037 -0.282 0.000 0.628 103 A CB -0.665 18.139 19.000 -0.326 0.000 0.816 103 A HN 0.659 nan 8.150 nan 0.000 0.444 104 S N -0.412 115.141 115.700 -0.246 0.000 2.603 104 S HA 0.076 4.547 4.470 0.001 0.000 0.220 104 S C 0.179 174.694 174.600 -0.141 0.000 0.967 104 S CA 0.214 58.303 58.200 -0.186 0.000 0.920 104 S CB -0.512 62.568 63.200 -0.200 0.000 0.773 104 S HN 0.470 nan 8.310 nan 0.000 0.529 105 D N 1.745 122.066 120.400 -0.130 0.000 2.345 105 D HA 0.387 5.027 4.640 0.001 0.000 0.247 105 D C 0.268 176.546 176.300 -0.037 0.000 1.108 105 D CA -0.014 53.948 54.000 -0.064 0.000 0.894 105 D CB 0.323 41.106 40.800 -0.027 0.000 1.203 105 D HN 0.184 nan 8.370 nan 0.000 0.430 106 R N 1.741 122.227 120.500 -0.023 0.000 3.364 106 R HA -0.132 4.209 4.340 0.001 0.000 0.283 106 R C -0.372 175.917 176.300 -0.018 0.000 1.128 106 R CA 0.348 56.441 56.100 -0.012 0.000 0.762 106 R CB -1.397 28.907 30.300 0.005 0.000 1.336 106 R HN 0.683 nan 8.270 nan 0.000 0.429 111 W N 3.436 124.585 121.300 -0.252 0.000 2.424 111 W HA 0.120 4.781 4.660 0.001 0.000 0.264 111 W C 0.330 176.586 176.519 -0.437 0.000 1.229 111 W CA 0.184 57.244 57.345 -0.476 0.000 1.208 111 W CB -1.140 27.809 29.460 -0.850 0.000 1.127 111 W HN 0.527 nan 8.180 nan 0.000 0.588 112 I N 3.111 122.944 120.570 -1.229 0.000 2.725 112 I HA -0.069 4.102 4.170 0.001 0.000 0.296 112 I C 1.037 176.787 176.117 -0.612 0.000 1.155 112 I CA 0.892 61.503 61.300 -1.148 0.000 1.450 112 I CB -0.447 37.054 38.000 -0.831 0.000 1.478 112 I HN -0.212 nan 8.210 nan 0.000 0.642 113 T N 4.416 118.652 114.554 -0.531 0.000 2.902 113 T HA 0.188 4.539 4.350 0.001 0.000 0.280 113 T C 1.355 175.934 174.700 -0.202 0.000 0.992 113 T CA -0.506 61.423 62.100 -0.286 0.000 1.015 113 T CB 1.384 70.135 68.868 -0.194 0.000 1.044 113 T HN 0.653 nan 8.240 nan 0.000 0.520 114 R N 1.732 122.156 120.500 -0.127 0.000 2.119 114 R HA -0.117 4.224 4.340 0.001 0.000 0.246 114 R C 2.302 178.577 176.300 -0.041 0.000 1.146 114 R CA 2.501 58.551 56.100 -0.084 0.000 0.962 114 R CB -1.088 29.177 30.300 -0.058 0.000 0.863 114 R HN 0.799 nan 8.270 nan 0.000 0.442 115 G N -0.332 108.461 108.800 -0.012 0.000 2.446 115 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 115 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 115 G C 1.421 176.366 174.900 0.074 0.000 1.168 115 G CA 1.075 46.204 45.100 0.048 0.000 0.771 115 G HN 0.258 nan 8.290 nan 0.000 0.551 116 V N 0.561 120.486 119.914 0.019 0.000 2.332 116 V HA -0.199 3.922 4.120 0.001 0.000 0.248 116 V C 3.056 179.224 176.094 0.122 0.000 1.055 116 V CA 1.613 63.941 62.300 0.047 0.000 1.038 116 V CB -0.577 31.038 31.823 -0.347 0.000 0.651 116 V HN 0.255 nan 8.190 nan 0.000 0.450 117 V N 0.026 119.927 119.914 -0.022 0.000 2.287 117 V HA -0.304 3.816 4.120 0.001 0.000 0.248 117 V C 2.424 178.624 176.094 0.176 0.000 1.053 117 V CA 2.310 64.625 62.300 0.026 0.000 1.027 117 V CB -0.745 31.039 31.823 -0.065 0.000 0.646 117 V HN 0.627 nan 8.190 nan 0.000 0.447 118 E N 0.360 120.628 120.200 0.114 0.000 2.077 118 E HA -0.200 4.150 4.350 0.001 0.000 0.193 118 E C 2.338 179.041 176.600 0.172 0.000 0.989 118 E CA 1.321 57.792 56.400 0.120 0.000 0.800 118 E CB -0.409 29.322 29.700 0.051 0.000 0.746 118 E HN 0.602 nan 8.360 nan 0.000 0.452 119 A N 0.674 123.595 122.820 0.169 0.000 1.883 119 A HA -0.206 4.115 4.320 0.001 0.000 0.217 119 A C 1.836 179.460 177.584 0.067 0.000 1.186 119 A CA 1.447 53.557 52.037 0.122 0.000 0.624 119 A CB -0.795 18.291 19.000 0.144 0.000 0.822 119 A HN 0.283 nan 8.150 nan 0.000 0.444 120 Y N -1.608 118.808 120.300 0.192 0.000 2.457 120 Y HA -0.091 4.459 4.550 0.001 0.000 0.292 120 Y C 2.461 178.434 175.900 0.121 0.000 1.125 120 Y CA 1.190 59.426 58.100 0.226 0.000 1.254 120 Y CB -0.313 38.361 38.460 0.358 0.000 1.012 120 Y HN 0.491 nan 8.280 nan 0.000 0.555 121 H N 0.425 119.627 119.070 0.220 0.000 2.389 121 H HA -0.073 4.484 4.556 0.001 0.000 0.299 121 H C 2.135 177.441 175.328 -0.037 0.000 1.081 121 H CA 1.407 57.507 56.048 0.088 0.000 1.345 121 H CB 0.260 30.104 29.762 0.137 0.000 1.393 121 H HN 0.274 nan 8.280 nan 0.000 0.520 122 R N -0.002 120.574 120.500 0.127 0.000 2.073 122 R HA -0.087 4.254 4.340 0.001 0.000 0.234 122 R C 2.694 178.965 176.300 -0.049 0.000 1.134 122 R CA 1.012 57.138 56.100 0.044 0.000 0.952 122 R CB -0.164 30.157 30.300 0.036 0.000 0.850 122 R HN 0.285 nan 8.270 nan 0.000 0.433 123 L N -0.619 120.552 121.223 -0.087 0.000 2.083 123 L HA -0.228 4.113 4.340 0.001 0.000 0.209 123 L C 2.526 179.257 176.870 -0.231 0.000 1.083 123 L CA 1.451 56.217 54.840 -0.123 0.000 0.752 123 L CB -0.570 41.403 42.059 -0.144 0.000 0.899 123 L HN 0.327 nan 8.230 nan 0.000 0.433 124 H N 0.201 118.948 119.070 -0.538 0.000 2.326 124 H HA -0.189 4.367 4.556 0.001 0.000 0.301 124 H C 2.171 177.249 175.328 -0.417 0.000 1.081 124 H CA 1.944 57.518 56.048 -0.791 0.000 1.334 124 H CB 0.066 28.839 29.762 -1.649 0.000 1.385 124 H HN 0.241 nan 8.280 nan 0.000 0.504 125 E N -0.112 119.827 120.200 -0.435 0.000 2.118 125 E HA -0.135 4.216 4.350 0.001 0.000 0.195 125 E C 1.840 178.312 176.600 -0.214 0.000 0.992 125 E CA 1.290 57.514 56.400 -0.294 0.000 0.804 125 E CB -0.051 29.613 29.700 -0.059 0.000 0.741 125 E HN 0.551 nan 8.360 nan 0.000 0.458 126 L N -1.076 120.062 121.223 -0.141 0.000 2.554 126 L HA 0.162 4.502 4.340 0.001 0.000 0.226 126 L C 1.348 178.174 176.870 -0.074 0.000 1.137 126 L CA 0.409 55.228 54.840 -0.035 0.000 0.863 126 L CB 0.166 42.271 42.059 0.076 0.000 0.985 126 L HN 0.337 nan 8.230 nan 0.000 0.451 127 G N -0.403 108.265 108.800 -0.220 0.000 2.132 127 G HA2 -0.278 3.683 3.960 0.001 0.000 0.228 127 G HA3 -0.278 3.683 3.960 0.001 0.000 0.228 127 G C 0.291 174.926 174.900 -0.441 0.000 1.000 127 G CA 0.335 45.274 45.100 -0.268 0.000 0.693 127 G HN 0.509 nan 8.290 nan 0.000 0.515 128 H N -0.463 118.402 119.070 -0.342 0.000 2.788 128 H HA 0.609 5.166 4.556 0.001 0.000 0.262 128 H C 1.618 176.557 175.328 -0.648 0.000 0.968 128 H CA 0.876 56.719 56.048 -0.342 0.000 1.218 128 H CB 0.793 30.441 29.762 -0.190 0.000 1.443 128 H HN 0.695 nan 8.280 nan 0.000 0.478 129 A N 1.329 123.787 122.820 -0.603 0.000 2.305 129 A HA 0.504 4.824 4.320 0.001 0.000 0.322 129 A C -0.786 176.397 177.584 -0.669 0.000 1.187 129 A CA -0.472 51.296 52.037 -0.448 0.000 0.825 129 A CB 0.577 19.498 19.000 -0.132 0.000 1.164 129 A HN 0.342 nan 8.150 nan 0.000 0.498 130 H N 0.440 119.671 119.070 0.268 0.000 2.894 130 H HA 0.725 5.281 4.556 0.001 0.000 0.368 130 H C -0.508 175.151 175.328 0.551 0.000 1.181 130 H CA -0.252 56.021 56.048 0.374 0.000 1.146 130 H CB 2.124 31.931 29.762 0.075 0.000 1.839 130 H HN 0.804 nan 8.280 nan 0.000 0.557 131 S N 1.143 117.183 115.700 0.567 0.000 2.569 131 S HA 0.612 5.083 4.470 0.001 0.000 0.280 131 S C -0.948 173.779 174.600 0.211 0.000 1.111 131 S CA -0.852 57.528 58.200 0.300 0.000 0.887 131 S CB 1.740 64.999 63.200 0.098 0.000 1.095 131 S HN 0.373 nan 8.310 nan 0.000 0.476 132 I N 1.704 122.311 120.570 0.060 0.000 2.433 132 I HA 0.539 4.709 4.170 0.001 0.000 0.292 132 I C -0.510 175.563 176.117 -0.072 0.000 1.001 132 I CA -0.523 60.780 61.300 0.005 0.000 1.119 132 I CB 1.649 39.593 38.000 -0.092 0.000 1.289 132 I HN 0.785 nan 8.210 nan 0.000 0.438 133 E N 4.220 124.368 120.200 -0.087 0.000 2.212 133 E HA 0.600 4.951 4.350 0.001 0.000 0.268 133 E C -1.049 175.319 176.600 -0.386 0.000 0.902 133 E CA -0.584 55.628 56.400 -0.312 0.000 0.779 133 E CB 2.737 32.227 29.700 -0.351 0.000 1.172 133 E HN 0.235 nan 8.360 nan 0.000 0.409 134 V N 2.768 122.323 119.914 -0.598 0.000 2.378 134 V HA 0.443 4.564 4.120 0.001 0.000 0.288 134 V C -1.214 174.556 176.094 -0.539 0.000 1.016 134 V CA -0.839 61.192 62.300 -0.448 0.000 0.840 134 V CB 0.403 31.925 31.823 -0.500 0.000 0.994 134 V HN 0.597 nan 8.190 nan 0.000 0.431 135 W N 3.792 125.066 121.300 -0.043 0.000 2.632 135 W HA 0.729 5.390 4.660 0.002 0.000 0.328 135 W C 0.158 176.760 176.519 0.138 0.000 1.044 135 W CA -0.910 56.450 57.345 0.026 0.000 1.225 135 W CB 1.386 30.876 29.460 0.050 0.000 1.396 135 W HN 0.349 nan 8.180 nan 0.000 0.499 136 R N 3.372 124.103 120.500 0.386 0.000 2.471 136 R HA 0.220 4.561 4.340 0.001 0.000 0.292 136 R C 0.619 177.089 176.300 0.283 0.000 1.192 136 R CA 0.034 56.368 56.100 0.389 0.000 1.257 136 R CB -0.532 29.981 30.300 0.355 0.000 1.130 136 R HN 0.571 nan 8.270 nan 0.000 0.558 137 E N 1.307 121.652 120.200 0.242 0.000 3.130 137 E HA -0.309 4.042 4.350 0.001 0.000 0.381 137 E C 0.310 176.998 176.600 0.147 0.000 1.488 137 E CA 2.014 58.500 56.400 0.144 0.000 1.362 137 E CB -1.025 28.737 29.700 0.103 0.000 1.656 137 E HN 0.769 nan 8.360 nan 0.000 0.504 138 D N 1.990 122.466 120.400 0.126 0.000 2.355 138 D HA -0.034 4.606 4.640 0.001 0.000 0.218 138 D C 0.583 177.044 176.300 0.268 0.000 1.004 138 D CA 0.638 54.708 54.000 0.116 0.000 0.880 138 D CB 0.029 40.873 40.800 0.073 0.000 0.911 138 D HN 0.344 nan 8.370 nan 0.000 0.528 139 E N 0.508 120.900 120.200 0.320 0.000 2.175 139 E HA 0.264 4.615 4.350 0.001 0.000 0.278 139 E C -0.911 175.915 176.600 0.378 0.000 0.969 139 E CA -0.986 55.613 56.400 0.331 0.000 0.796 139 E CB 1.348 31.165 29.700 0.195 0.000 1.104 139 E HN -0.002 nan 8.360 nan 0.000 0.395 140 L N 6.399 127.760 121.223 0.229 0.000 2.385 140 L HA 0.070 4.411 4.340 0.001 0.000 0.281 140 L C 0.239 177.046 176.870 -0.105 0.000 1.106 140 L CA 0.320 55.005 54.840 -0.258 0.000 0.856 140 L CB 0.990 42.834 42.059 -0.359 0.000 1.186 140 L HN 0.539 nan 8.230 nan 0.000 0.453 141 V N 2.450 122.224 119.914 -0.233 0.000 3.427 141 V HA 0.836 4.957 4.120 0.001 0.000 0.305 141 V C 0.625 176.415 176.094 -0.506 0.000 1.412 141 V CA 0.445 62.613 62.300 -0.219 0.000 1.086 141 V CB -0.594 31.109 31.823 -0.200 0.000 0.964 141 V HN 0.939 nan 8.190 nan 0.000 0.439 142 G N -1.745 106.544 108.800 -0.853 0.000 2.315 142 G HA2 0.662 4.623 3.960 0.001 0.000 0.294 142 G HA3 0.662 4.623 3.960 0.001 0.000 0.294 142 G C -0.459 173.689 174.900 -1.253 0.000 1.300 142 G CA 0.288 44.428 45.100 -1.601 0.000 0.843 142 G HN 1.484 nan 8.290 nan 0.000 0.527 143 G N -1.333 106.863 108.800 -1.007 0.000 2.359 143 G HA2 0.690 4.650 3.960 0.001 0.000 0.293 143 G HA3 0.690 4.650 3.960 0.001 0.000 0.293 143 G C -0.850 173.942 174.900 -0.180 0.000 1.300 143 G CA 0.447 45.294 45.100 -0.422 0.000 0.888 143 G HN 2.129 nan 8.290 nan 0.000 0.541 144 M N -1.055 118.500 119.600 -0.076 0.000 2.534 144 M HA 0.806 5.287 4.480 0.001 0.000 0.280 144 M C -1.416 174.927 176.300 0.071 0.000 1.217 144 M CA -1.119 54.175 55.300 -0.011 0.000 0.893 144 M CB 2.330 34.855 32.600 -0.125 0.000 1.730 144 M HN 1.515 nan 8.290 nan 0.000 0.483 145 Y N -0.415 119.842 120.300 -0.071 0.000 2.605 145 Y HA 1.044 5.594 4.550 0.001 0.000 0.343 145 Y C -0.579 175.390 175.900 0.116 0.000 1.036 145 Y CA -0.285 57.810 58.100 -0.008 0.000 1.065 145 Y CB 1.775 40.045 38.460 -0.317 0.000 1.288 145 Y HN 1.144 nan 8.280 nan 0.000 0.481 146 G N 0.127 109.056 108.800 0.216 0.000 2.489 146 G HA2 0.496 4.456 3.960 0.001 0.000 0.305 146 G HA3 0.496 4.456 3.960 0.001 0.000 0.305 146 G C -2.414 172.318 174.900 -0.281 0.000 1.311 146 G CA -0.776 44.160 45.100 -0.274 0.000 0.813 146 G HN 0.726 nan 8.290 nan 0.000 0.480 147 V N 0.720 120.245 119.914 -0.647 0.000 2.417 147 V HA 0.693 4.814 4.120 0.001 0.000 0.291 147 V C 0.625 176.428 176.094 -0.486 0.000 1.024 147 V CA -0.352 61.632 62.300 -0.526 0.000 0.861 147 V CB 1.194 32.513 31.823 -0.842 0.000 0.985 147 V HN 1.310 nan 8.190 nan 0.000 0.436 148 A N 3.891 126.620 122.820 -0.151 0.000 2.362 148 A HA 0.634 4.955 4.320 0.001 0.000 0.276 148 A C -0.008 177.671 177.584 0.158 0.000 1.153 148 A CA -0.221 51.900 52.037 0.140 0.000 0.813 148 A CB 0.574 19.672 19.000 0.162 0.000 1.081 148 A HN 0.776 nan 8.150 nan 0.000 0.507 149 Q N 1.937 121.874 119.800 0.229 0.000 2.831 149 Q HA 0.468 4.809 4.340 0.001 0.000 0.366 149 Q C 0.667 176.814 176.000 0.245 0.000 0.899 149 Q CA 0.887 56.815 55.803 0.208 0.000 0.987 149 Q CB 0.217 29.059 28.738 0.174 0.000 1.382 149 Q HN 1.783 nan 8.270 nan 0.000 0.403 150 G N 0.161 109.126 108.800 0.274 0.000 2.588 150 G HA2 -0.389 3.572 3.960 0.001 0.000 0.273 150 G HA3 -0.389 3.572 3.960 0.001 0.000 0.273 150 G C 0.678 175.732 174.900 0.257 0.000 1.211 150 G CA 0.425 45.664 45.100 0.232 0.000 0.958 150 G HN 0.765 nan 8.290 nan 0.000 0.543 151 T N -0.850 113.810 114.554 0.178 0.000 3.122 151 T HA 0.580 4.931 4.350 0.001 0.000 0.250 151 T C 0.533 175.402 174.700 0.282 0.000 1.067 151 T CA 1.145 63.304 62.100 0.097 0.000 0.966 151 T CB 0.408 69.257 68.868 -0.032 0.000 1.002 151 T HN 1.313 nan 8.240 nan 0.000 0.542 152 L N 1.097 122.541 121.223 0.369 0.000 2.307 152 L HA 0.773 5.114 4.340 0.001 0.000 0.284 152 L C -1.346 175.840 176.870 0.527 0.000 1.023 152 L CA -1.530 53.556 54.840 0.411 0.000 0.810 152 L CB 1.427 43.629 42.059 0.238 0.000 1.231 152 L HN 0.199 nan 8.230 nan 0.000 0.423 153 F N 5.059 125.226 119.950 0.360 0.000 2.444 153 F HA 0.493 5.021 4.527 0.001 0.000 0.342 153 F C -0.559 175.312 175.800 0.118 0.000 1.121 153 F CA -0.609 57.530 58.000 0.231 0.000 0.997 153 F CB 1.048 40.091 39.000 0.072 0.000 1.130 153 F HN 0.511 nan 8.300 nan 0.000 0.454 154 C N 5.372 124.323 119.300 -0.581 0.000 2.168 154 C HA 0.527 4.988 4.460 0.001 0.000 0.333 154 C C 0.942 175.540 174.990 -0.653 0.000 1.106 154 C CA -0.852 57.937 59.018 -0.382 0.000 1.574 154 C CB -0.816 26.834 27.740 -0.150 0.000 2.055 154 C HN 1.008 nan 8.230 nan 0.000 0.473 155 G N 2.922 111.526 108.800 -0.326 0.000 2.360 155 G HA2 0.233 4.194 3.960 0.001 0.000 0.279 155 G HA3 0.233 4.194 3.960 0.001 0.000 0.279 155 G C 0.725 175.435 174.900 -0.316 0.000 1.189 155 G CA -0.002 44.974 45.100 -0.206 0.000 0.941 155 G HN 0.735 nan 8.290 nan 0.000 0.445 156 E N 0.936 120.842 120.200 -0.489 0.000 2.033 156 E HA 0.022 4.373 4.350 0.001 0.000 0.189 156 E C 1.091 177.428 176.600 -0.438 0.000 0.979 156 E CA 0.897 56.972 56.400 -0.541 0.000 0.802 156 E CB 0.405 29.545 29.700 -0.933 0.000 0.763 156 E HN 0.465 nan 8.360 nan 0.000 0.449 157 S N -1.247 114.143 115.700 -0.516 0.000 2.627 157 S HA 0.543 5.013 4.470 0.001 0.000 0.268 157 S C -1.495 173.059 174.600 -0.076 0.000 1.130 157 S CA -0.729 57.357 58.200 -0.189 0.000 0.819 157 S CB 0.701 63.897 63.200 -0.006 0.000 1.100 157 S HN 0.146 nan 8.310 nan 0.000 0.465 158 M N 1.530 121.144 119.600 0.023 0.000 2.664 158 M HA 0.905 5.385 4.480 0.001 0.000 0.279 158 M C -1.415 174.969 176.300 0.140 0.000 1.275 158 M CA -0.941 54.394 55.300 0.058 0.000 0.829 158 M CB 1.903 34.480 32.600 -0.038 0.000 1.727 158 M HN 0.736 nan 8.290 nan 0.000 0.459 159 F N -1.166 118.725 119.950 -0.098 0.000 2.645 159 F HA 0.887 5.415 4.527 0.001 0.000 0.310 159 F C -1.564 174.150 175.800 -0.143 0.000 1.102 159 F CA -0.723 57.208 58.000 -0.116 0.000 0.952 159 F CB 1.878 40.809 39.000 -0.117 0.000 1.326 159 F HN 0.746 nan 8.300 nan 0.000 0.456 160 S N 1.354 116.935 115.700 -0.199 0.000 2.677 160 S HA 0.495 4.965 4.470 0.001 0.000 0.283 160 S C -0.172 174.367 174.600 -0.103 0.000 1.159 160 S CA -0.724 57.282 58.200 -0.324 0.000 1.001 160 S CB 1.222 64.264 63.200 -0.262 0.000 1.032 160 S HN 0.752 nan 8.310 nan 0.000 0.487 161 R N 2.883 123.317 120.500 -0.109 0.000 2.397 161 R HA 0.408 4.749 4.340 0.001 0.000 0.241 161 R C -0.240 176.054 176.300 -0.010 0.000 0.914 161 R CA 0.324 56.431 56.100 0.012 0.000 1.071 161 R CB 0.117 30.473 30.300 0.093 0.000 1.116 161 R HN 0.592 nan 8.270 nan 0.000 0.524 162 M N 0.191 119.760 119.600 -0.051 0.000 2.470 162 M HA 0.203 4.684 4.480 0.001 0.000 0.285 162 M C -1.013 175.310 176.300 0.039 0.000 1.213 162 M CA -0.868 54.458 55.300 0.044 0.000 0.901 162 M CB 3.058 35.753 32.600 0.157 0.000 1.718 162 M HN -0.265 nan 8.290 nan 0.000 0.469 163 E N 2.418 122.661 120.200 0.073 0.000 2.652 163 E HA -0.045 4.306 4.350 0.001 0.000 0.255 163 E C -0.068 176.501 176.600 -0.051 0.000 0.952 163 E CA 1.290 57.681 56.400 -0.015 0.000 0.947 163 E CB -0.049 29.632 29.700 -0.032 0.000 0.912 163 E HN 0.578 nan 8.360 nan 0.000 0.489 164 N N 1.242 119.847 118.700 -0.158 0.000 2.828 164 N HA -0.306 4.434 4.740 0.001 0.000 0.248 164 N C 0.634 176.125 175.510 -0.032 0.000 1.044 164 N CA 0.990 53.929 53.050 -0.185 0.000 0.851 164 N CB -1.400 36.728 38.487 -0.599 0.000 1.136 164 N HN 0.484 nan 8.380 nan 0.000 0.572 165 A N 0.599 123.340 122.820 -0.133 0.000 1.858 165 A HA -0.134 4.187 4.320 0.001 0.000 0.216 165 A C 2.251 179.650 177.584 -0.310 0.000 1.190 165 A CA 2.498 54.299 52.037 -0.394 0.000 0.617 165 A CB -0.770 17.898 19.000 -0.553 0.000 0.827 165 A HN 0.633 nan 8.150 nan 0.000 0.443 166 S N -0.141 115.399 115.700 -0.266 0.000 2.406 166 S HA -0.114 4.357 4.470 0.001 0.000 0.228 166 S C 1.808 176.354 174.600 -0.090 0.000 1.020 166 S CA 1.278 59.358 58.200 -0.200 0.000 0.965 166 S CB -0.333 62.776 63.200 -0.152 0.000 0.798 166 S HN 0.580 nan 8.310 nan 0.000 0.488 167 K N 0.891 121.263 120.400 -0.046 0.000 2.057 167 K HA -0.045 4.276 4.320 0.001 0.000 0.207 167 K C 2.308 178.855 176.600 -0.089 0.000 1.049 167 K CA 1.686 57.946 56.287 -0.045 0.000 0.931 167 K CB -0.655 31.819 32.500 -0.044 0.000 0.714 167 K HN 0.407 nan 8.250 nan 0.000 0.440 168 T N 1.251 115.766 114.554 -0.064 0.000 2.746 168 T HA -0.150 4.200 4.350 0.001 0.000 0.267 168 T C 2.011 176.648 174.700 -0.104 0.000 1.039 168 T CA 1.393 63.459 62.100 -0.056 0.000 1.142 168 T CB -0.261 68.706 68.868 0.165 0.000 0.866 168 T HN 0.332 nan 8.240 nan 0.000 0.444 169 A N 1.351 124.106 122.820 -0.109 0.000 1.865 169 A HA -0.068 4.252 4.320 0.001 0.000 0.217 169 A C 2.247 179.797 177.584 -0.057 0.000 1.191 169 A CA 1.423 53.398 52.037 -0.103 0.000 0.623 169 A CB -0.942 17.954 19.000 -0.173 0.000 0.826 169 A HN 0.377 nan 8.150 nan 0.000 0.444 170 L N -0.472 120.709 121.223 -0.071 0.000 2.017 170 L HA -0.106 4.235 4.340 0.001 0.000 0.208 170 L C 2.389 179.258 176.870 -0.003 0.000 1.073 170 L CA 1.964 56.790 54.840 -0.022 0.000 0.745 170 L CB -0.651 41.377 42.059 -0.051 0.000 0.894 170 L HN 0.510 nan 8.230 nan 0.000 0.432 171 L N -1.583 119.582 121.223 -0.095 0.000 1.989 171 L HA -0.246 4.095 4.340 0.001 0.000 0.211 171 L C 2.332 179.113 176.870 -0.148 0.000 1.071 171 L CA 1.710 56.452 54.840 -0.163 0.000 0.749 171 L CB -0.250 41.615 42.059 -0.323 0.000 0.890 171 L HN 0.113 nan 8.230 nan 0.000 0.431 172 V N -0.388 119.432 119.914 -0.157 0.000 2.343 172 V HA -0.321 3.799 4.120 0.001 0.000 0.247 172 V C 2.219 178.332 176.094 0.031 0.000 1.051 172 V CA 2.131 64.382 62.300 -0.081 0.000 1.036 172 V CB -0.808 30.989 31.823 -0.043 0.000 0.654 172 V HN 0.529 nan 8.190 nan 0.000 0.451 173 F N 0.582 120.483 119.950 -0.082 0.000 2.134 173 F HA -0.217 4.310 4.527 0.001 0.000 0.299 173 F C 2.430 178.236 175.800 0.010 0.000 1.097 173 F CA 1.759 59.716 58.000 -0.071 0.000 1.264 173 F CB -0.676 38.218 39.000 -0.176 0.000 1.001 173 F HN 0.136 nan 8.300 nan 0.000 0.479 174 C N 0.635 119.922 119.300 -0.021 0.000 2.425 174 C HA -0.163 4.297 4.460 0.001 0.000 0.277 174 C C 2.685 177.654 174.990 -0.034 0.000 1.280 174 C CA 1.341 60.339 59.018 -0.034 0.000 1.744 174 C CB -1.212 26.556 27.740 0.047 0.000 1.989 174 C HN 0.545 nan 8.230 nan 0.000 0.491 175 E N 0.495 120.676 120.200 -0.033 0.000 2.028 175 E HA -0.231 4.120 4.350 0.001 0.000 0.191 175 E C 2.104 178.710 176.600 0.009 0.000 0.988 175 E CA 1.292 57.685 56.400 -0.012 0.000 0.799 175 E CB -0.198 29.498 29.700 -0.005 0.000 0.755 175 E HN 0.544 nan 8.360 nan 0.000 0.447 176 E N 0.423 120.633 120.200 0.017 0.000 2.077 176 E HA -0.191 4.160 4.350 0.001 0.000 0.193 176 E C 1.649 178.383 176.600 0.224 0.000 0.989 176 E CA 0.886 57.354 56.400 0.113 0.000 0.800 176 E CB -0.248 29.464 29.700 0.021 0.000 0.746 176 E HN 0.158 nan 8.360 nan 0.000 0.452 177 F N 0.602 120.392 119.950 -0.267 0.000 2.075 177 F HA -0.062 4.465 4.527 0.001 0.000 0.297 177 F C 1.952 177.609 175.800 -0.239 0.000 1.113 177 F CA 1.460 59.216 58.000 -0.406 0.000 1.218 177 F CB -0.370 38.112 39.000 -0.862 0.000 0.984 177 F HN 0.048 nan 8.300 nan 0.000 0.472 178 I N -0.258 120.243 120.570 -0.115 0.000 2.226 178 I HA -0.224 3.947 4.170 0.001 0.000 0.245 178 I C 2.680 178.692 176.117 -0.175 0.000 1.100 178 I CA 1.381 62.580 61.300 -0.169 0.000 1.374 178 I CB -1.403 36.559 38.000 -0.064 0.000 1.057 178 I HN 0.249 nan 8.210 nan 0.000 0.413 179 G N -0.322 108.407 108.800 -0.118 0.000 2.479 179 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 179 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 179 G C 0.984 175.646 174.900 -0.397 0.000 1.115 179 G CA 0.898 45.870 45.100 -0.212 0.000 0.757 179 G HN 0.510 nan 8.290 nan 0.000 0.560 180 H N -1.797 117.165 119.070 -0.180 0.000 2.674 180 H HA 0.410 4.967 4.556 0.001 0.000 0.274 180 H C 1.606 176.710 175.328 -0.373 0.000 1.121 180 H CA 0.242 56.153 56.048 -0.228 0.000 1.132 180 H CB 0.917 30.576 29.762 -0.171 0.000 1.606 180 H HN 0.314 nan 8.280 nan 0.000 0.558 181 G N -0.129 108.475 108.800 -0.326 0.000 2.192 181 G HA2 -0.211 3.749 3.960 0.001 0.000 0.193 181 G HA3 -0.211 3.749 3.960 0.001 0.000 0.193 181 G C 0.844 175.405 174.900 -0.565 0.000 0.999 181 G CA -0.343 44.545 45.100 -0.353 0.000 0.659 181 G HN 0.661 nan 8.290 nan 0.000 0.503 182 G N 0.147 108.330 108.800 -1.029 0.000 2.265 182 G HA2 0.406 4.367 3.960 0.001 0.000 0.240 182 G HA3 0.406 4.367 3.960 0.001 0.000 0.240 182 G C 0.647 175.054 174.900 -0.821 0.000 1.270 182 G CA 1.009 44.909 45.100 -2.001 0.000 0.901 182 G HN 0.404 nan 8.290 nan 0.000 0.507 183 K N 1.047 121.229 120.400 -0.363 0.000 2.367 183 K HA 0.392 4.713 4.320 0.001 0.000 0.198 183 K C 0.491 177.196 176.600 0.175 0.000 1.132 183 K CA 0.228 56.514 56.287 -0.002 0.000 0.941 183 K CB 0.234 32.748 32.500 0.024 0.000 1.052 183 K HN 0.425 nan 8.250 nan 0.000 0.507 184 L N 0.806 122.183 121.223 0.257 0.000 2.506 184 L HA 0.480 4.820 4.340 0.001 0.000 0.257 184 L C -1.571 175.447 176.870 0.246 0.000 0.964 184 L CA -0.849 54.028 54.840 0.063 0.000 0.836 184 L CB 2.073 43.968 42.059 -0.273 0.000 1.384 184 L HN -0.066 nan 8.230 nan 0.000 0.410 185 I N 1.907 122.533 120.570 0.093 0.000 2.406 185 I HA 0.249 4.419 4.170 0.001 0.000 0.290 185 I C -0.882 175.253 176.117 0.029 0.000 0.999 185 I CA -0.516 60.874 61.300 0.150 0.000 1.124 185 I CB 2.006 40.093 38.000 0.145 0.000 1.289 185 I HN 0.468 nan 8.210 nan 0.000 0.441 186 D N 4.678 125.115 120.400 0.062 0.000 2.264 186 D HA 0.247 4.888 4.640 0.001 0.000 0.250 186 D C 0.038 176.268 176.300 -0.117 0.000 1.113 186 D CA -0.230 53.752 54.000 -0.031 0.000 0.871 186 D CB 1.319 42.146 40.800 0.044 0.000 1.167 186 D HN 0.530 nan 8.370 nan 0.000 0.447 187 C N 3.145 122.337 119.300 -0.180 0.000 3.183 187 C HA 0.177 4.638 4.460 0.001 0.000 0.285 187 C C 1.445 176.263 174.990 -0.286 0.000 1.313 187 C CA -0.161 58.736 59.018 -0.201 0.000 1.711 187 C CB -1.662 25.984 27.740 -0.158 0.000 2.135 187 C HN 0.832 nan 8.230 nan 0.000 0.651 188 Q N -0.313 119.281 119.800 -0.343 0.000 1.949 188 Q HA -0.294 4.047 4.340 0.001 0.000 0.274 188 Q C 0.218 176.054 176.000 -0.274 0.000 2.541 188 Q CA 2.027 57.583 55.803 -0.411 0.000 0.674 188 Q CB -1.455 26.806 28.738 -0.795 0.000 1.303 188 Q HN 0.433 nan 8.270 nan 0.000 0.598 189 V N 1.321 121.054 119.914 -0.303 0.000 2.667 189 V HA 0.450 4.571 4.120 0.001 0.000 0.308 189 V C -0.205 175.772 176.094 -0.196 0.000 1.048 189 V CA -0.796 61.361 62.300 -0.239 0.000 0.928 189 V CB 1.776 33.412 31.823 -0.311 0.000 1.004 189 V HN 0.363 nan 8.190 nan 0.000 0.444 190 L N 4.958 126.092 121.223 -0.148 0.000 2.281 190 L HA 0.485 4.826 4.340 0.001 0.000 0.285 190 L C -0.302 176.505 176.870 -0.105 0.000 1.074 190 L CA 0.243 55.015 54.840 -0.113 0.000 0.817 190 L CB 0.703 42.713 42.059 -0.082 0.000 1.168 190 L HN 1.070 nan 8.230 nan 0.000 0.434 191 N N 2.314 120.961 118.700 -0.088 0.000 2.453 191 N HA 0.278 5.018 4.740 0.001 0.000 0.290 191 N C 0.313 175.804 175.510 -0.032 0.000 1.250 191 N CA -0.665 52.346 53.050 -0.064 0.000 0.815 191 N CB 0.768 39.218 38.487 -0.061 0.000 1.381 191 N HN 0.377 nan 8.380 nan 0.000 0.510 192 D N -0.807 119.586 120.400 -0.013 0.000 2.116 192 D HA -0.257 4.384 4.640 0.001 0.000 0.193 192 D C 1.206 177.529 176.300 0.038 0.000 0.998 192 D CA 1.589 55.592 54.000 0.006 0.000 0.836 192 D CB -0.388 40.419 40.800 0.011 0.000 0.951 192 D HN 0.709 nan 8.370 nan 0.000 0.449 193 H N -0.016 119.027 119.070 -0.045 0.000 2.321 193 H HA -0.095 4.461 4.556 0.001 0.000 0.300 193 H C 2.008 177.311 175.328 -0.041 0.000 1.087 193 H CA 1.704 57.726 56.048 -0.042 0.000 1.319 193 H CB 0.158 29.890 29.762 -0.049 0.000 1.379 193 H HN 0.010 nan 8.280 nan 0.000 0.501 194 T N 0.077 114.574 114.554 -0.095 0.000 2.720 194 T HA -0.122 4.229 4.350 0.001 0.000 0.268 194 T C 2.071 176.694 174.700 -0.128 0.000 1.037 194 T CA 1.316 63.324 62.100 -0.154 0.000 1.144 194 T CB -0.486 68.326 68.868 -0.092 0.000 0.864 194 T HN 0.532 nan 8.240 nan 0.000 0.444 195 A N 1.083 123.853 122.820 -0.083 0.000 1.898 195 A HA -0.059 4.261 4.320 0.001 0.000 0.216 195 A C 2.587 180.131 177.584 -0.066 0.000 1.181 195 A CA 2.278 54.278 52.037 -0.062 0.000 0.620 195 A CB -0.963 18.010 19.000 -0.045 0.000 0.819 195 A HN 0.684 nan 8.150 nan 0.000 0.442 196 S N 0.013 115.669 115.700 -0.074 0.000 2.419 196 S HA -0.042 4.429 4.470 0.001 0.000 0.233 196 S C 1.569 176.144 174.600 -0.042 0.000 1.016 196 S CA 1.343 59.509 58.200 -0.057 0.000 0.974 196 S CB -0.618 62.565 63.200 -0.029 0.000 0.786 196 S HN 0.444 nan 8.310 nan 0.000 0.492 197 L N 0.990 122.146 121.223 -0.112 0.000 2.599 197 L HA 0.272 4.612 4.340 0.001 0.000 0.230 197 L C 1.811 178.683 176.870 0.004 0.000 1.141 197 L CA 0.434 55.228 54.840 -0.077 0.000 0.877 197 L CB -0.684 41.253 42.059 -0.204 0.000 1.009 197 L HN 0.660 nan 8.230 nan 0.000 0.447 198 G N -0.227 108.572 108.800 -0.001 0.000 2.144 198 G HA2 -0.208 3.752 3.960 0.001 0.000 0.218 198 G HA3 -0.208 3.752 3.960 0.001 0.000 0.218 198 G C 0.350 175.268 174.900 0.030 0.000 0.988 198 G CA -0.103 45.015 45.100 0.030 0.000 0.659 198 G HN 0.453 nan 8.290 nan 0.000 0.522 199 A N -0.559 122.254 122.820 -0.011 0.000 2.407 199 A HA 0.729 5.050 4.320 0.001 0.000 0.248 199 A C 1.052 178.637 177.584 0.001 0.000 1.082 199 A CA 0.680 52.706 52.037 -0.019 0.000 0.785 199 A CB 0.249 19.213 19.000 -0.061 0.000 1.020 199 A HN 2.073 nan 8.150 nan 0.000 0.489 200 C N 0.193 119.503 119.300 0.016 0.000 3.213 200 C HA 0.847 5.308 4.460 0.001 0.000 0.319 200 C C -0.573 174.434 174.990 0.030 0.000 1.386 200 C CA -0.867 58.178 59.018 0.044 0.000 1.494 200 C CB 0.745 28.557 27.740 0.121 0.000 1.905 200 C HN 0.875 nan 8.230 nan 0.000 0.456 201 E N 0.920 121.148 120.200 0.047 0.000 2.179 201 E HA 0.727 5.077 4.350 0.001 0.000 0.275 201 E C -0.561 176.097 176.600 0.097 0.000 0.945 201 E CA -0.328 56.097 56.400 0.043 0.000 0.792 201 E CB 1.795 31.508 29.700 0.022 0.000 1.125 201 E HN 0.720 nan 8.360 nan 0.000 0.397 202 I N -1.200 119.439 120.570 0.114 0.000 3.042 202 I HA 0.630 4.800 4.170 0.001 0.000 0.310 202 I C -2.792 173.411 176.117 0.142 0.000 1.117 202 I CA -3.272 58.133 61.300 0.175 0.000 1.003 202 I CB 2.073 40.251 38.000 0.297 0.000 1.228 202 I HN 0.177 nan 8.210 nan 0.000 0.443 203 P HA 0.140 nan 4.420 nan 0.000 0.269 203 P C 0.219 177.601 177.300 0.136 0.000 1.209 203 P CA -0.251 62.913 63.100 0.105 0.000 0.776 203 P CB 0.693 32.441 31.700 0.080 0.000 0.876 204 R N 3.970 124.541 120.500 0.118 0.000 2.103 204 R HA -0.220 4.120 4.340 0.001 0.000 0.242 204 R C 1.984 178.382 176.300 0.162 0.000 1.142 204 R CA 1.941 58.135 56.100 0.157 0.000 0.960 204 R CB -0.149 30.217 30.300 0.110 0.000 0.858 204 R HN 0.473 nan 8.270 nan 0.000 0.439 205 R N -0.446 120.108 120.500 0.090 0.000 2.148 205 R HA -0.058 4.282 4.340 0.001 0.000 0.227 205 R C 1.229 177.532 176.300 0.004 0.000 1.103 205 R CA 1.628 57.754 56.100 0.044 0.000 0.983 205 R CB -0.307 30.004 30.300 0.018 0.000 0.874 205 R HN 0.133 nan 8.270 nan 0.000 0.451 206 D N 0.455 120.867 120.400 0.020 0.000 2.097 206 D HA -0.173 4.467 4.640 0.001 0.000 0.197 206 D C 1.595 177.852 176.300 -0.071 0.000 0.984 206 D CA 1.145 55.089 54.000 -0.094 0.000 0.826 206 D CB -0.362 40.459 40.800 0.034 0.000 0.973 206 D HN 0.258 nan 8.370 nan 0.000 0.460 207 Y N 1.338 121.696 120.300 0.097 0.000 2.145 207 Y HA -0.146 4.405 4.550 0.001 0.000 0.286 207 Y C 2.007 177.996 175.900 0.149 0.000 1.145 207 Y CA 1.390 59.615 58.100 0.208 0.000 1.148 207 Y CB -0.464 38.086 38.460 0.149 0.000 0.981 207 Y HN -0.068 nan 8.280 nan 0.000 0.507 208 L N 0.067 121.246 121.223 -0.073 0.000 2.083 208 L HA -0.244 4.097 4.340 0.001 0.000 0.209 208 L C 2.261 179.048 176.870 -0.138 0.000 1.083 208 L CA 1.549 56.309 54.840 -0.133 0.000 0.752 208 L CB -0.754 41.311 42.059 0.011 0.000 0.899 208 L HN 0.259 nan 8.230 nan 0.000 0.433 209 N N -0.163 118.460 118.700 -0.129 0.000 2.058 209 N HA -0.209 4.532 4.740 0.001 0.000 0.191 209 N C 1.862 177.317 175.510 -0.091 0.000 1.037 209 N CA 1.589 54.555 53.050 -0.140 0.000 0.848 209 N CB -0.352 37.994 38.487 -0.235 0.000 1.021 209 N HN 0.289 nan 8.380 nan 0.000 0.422 210 Y N 0.542 120.807 120.300 -0.059 0.000 2.165 210 Y HA -0.165 4.386 4.550 0.001 0.000 0.286 210 Y C 2.426 178.257 175.900 -0.115 0.000 1.155 210 Y CA 0.493 58.567 58.100 -0.043 0.000 1.164 210 Y CB -0.195 38.255 38.460 -0.017 0.000 0.978 210 Y HN 0.126 nan 8.280 nan 0.000 0.513 211 L N 0.429 121.579 121.223 -0.122 0.000 2.012 211 L HA -0.323 4.017 4.340 0.001 0.000 0.210 211 L C 1.627 178.482 176.870 -0.026 0.000 1.073 211 L CA 2.024 56.768 54.840 -0.160 0.000 0.748 211 L CB -0.520 41.337 42.059 -0.338 0.000 0.891 211 L HN 0.405 nan 8.230 nan 0.000 0.431 212 N N -1.279 117.405 118.700 -0.026 0.000 2.223 212 N HA -0.235 4.506 4.740 0.001 0.000 0.185 212 N C 1.769 177.301 175.510 0.036 0.000 1.016 212 N CA 0.793 53.848 53.050 0.009 0.000 0.863 212 N CB 0.081 38.567 38.487 -0.002 0.000 0.983 212 N HN 0.293 nan 8.380 nan 0.000 0.429 213 Q N 0.528 120.360 119.800 0.054 0.000 2.062 213 Q HA 0.104 4.444 4.340 0.001 0.000 0.196 213 Q C 1.890 177.940 176.000 0.083 0.000 0.967 213 Q CA 1.253 57.101 55.803 0.075 0.000 0.832 213 Q CB -0.041 28.764 28.738 0.111 0.000 0.899 213 Q HN 0.419 nan 8.270 nan 0.000 0.442 214 M N -0.402 119.256 119.600 0.096 0.000 2.319 214 M HA -0.054 4.427 4.480 0.001 0.000 0.265 214 M C 1.845 178.206 176.300 0.102 0.000 1.068 214 M CA 0.979 56.338 55.300 0.098 0.000 1.118 214 M CB -0.158 32.510 32.600 0.113 0.000 1.395 214 M HN 0.076 nan 8.290 nan 0.000 0.435 215 R N 0.782 121.339 120.500 0.095 0.000 2.139 215 R HA -0.123 4.218 4.340 0.001 0.000 0.243 215 R C 2.044 178.405 176.300 0.101 0.000 1.145 215 R CA 1.207 57.372 56.100 0.107 0.000 0.976 215 R CB -0.654 29.700 30.300 0.091 0.000 0.866 215 R HN 0.407 nan 8.270 nan 0.000 0.449 216 L N 0.157 121.429 121.223 0.081 0.000 2.093 216 L HA -0.007 4.334 4.340 0.001 0.000 0.208 216 L C 1.601 178.512 176.870 0.069 0.000 1.085 216 L CA 0.494 55.376 54.840 0.070 0.000 0.755 216 L CB -0.864 41.229 42.059 0.057 0.000 0.904 216 L HN 0.197 nan 8.230 nan 0.000 0.435 217 G N 0.496 109.336 108.800 0.068 0.000 2.630 217 G HA2 0.179 4.140 3.960 0.001 0.000 0.236 217 G HA3 0.179 4.140 3.960 0.001 0.000 0.236 217 G C -0.290 174.646 174.900 0.060 0.000 1.248 217 G CA -0.155 44.975 45.100 0.050 0.000 0.844 217 G HN 0.204 nan 8.290 nan 0.000 0.588 218 R N 0.964 121.483 120.500 0.032 0.000 2.621 218 R HA 0.490 4.830 4.340 0.001 0.000 0.284 218 R C -0.485 175.804 176.300 -0.018 0.000 0.998 218 R CA -0.785 55.341 56.100 0.042 0.000 0.895 218 R CB 1.180 31.513 30.300 0.055 0.000 1.195 218 R HN 0.452 nan 8.270 nan 0.000 0.450 219 L N 3.557 124.757 121.223 -0.038 0.000 2.448 219 L HA 0.600 4.941 4.340 0.001 0.000 0.258 219 L C -1.718 175.122 176.870 -0.051 0.000 1.104 219 L CA -2.353 52.380 54.840 -0.179 0.000 0.800 219 L CB 0.811 42.579 42.059 -0.485 0.000 1.241 219 L HN 0.544 nan 8.230 nan 0.000 0.472 220 P HA -0.030 nan 4.420 nan 0.000 0.268 220 P C -0.176 177.173 177.300 0.082 0.000 1.208 220 P CA 0.032 63.162 63.100 0.050 0.000 0.777 220 P CB 0.529 32.283 31.700 0.090 0.000 0.875 221 N N 2.986 121.735 118.700 0.081 0.000 2.132 221 N HA -0.248 4.493 4.740 0.001 0.000 0.191 221 N C 0.795 176.371 175.510 0.111 0.000 1.015 221 N CA 2.276 55.383 53.050 0.095 0.000 0.864 221 N CB -0.442 38.088 38.487 0.072 0.000 1.006 221 N HN 0.441 nan 8.380 nan 0.000 0.430 222 N N -1.343 117.406 118.700 0.081 0.000 2.236 222 N HA 0.096 4.836 4.740 0.001 0.000 0.196 222 N C 0.699 176.218 175.510 0.016 0.000 1.114 222 N CA -0.236 52.852 53.050 0.063 0.000 0.859 222 N CB -0.234 38.271 38.487 0.030 0.000 0.982 222 N HN 0.139 nan 8.380 nan 0.000 0.493 223 F N 0.396 120.236 119.950 -0.183 0.000 2.141 223 F HA -0.220 4.307 4.527 0.001 0.000 0.300 223 F C 0.673 176.227 175.800 -0.411 0.000 1.079 223 F CA 1.619 59.363 58.000 -0.427 0.000 1.264 223 F CB -0.107 38.516 39.000 -0.627 0.000 1.011 223 F HN 0.135 nan 8.300 nan 0.000 0.487 224 W N 0.123 121.419 121.300 -0.006 0.000 3.316 224 W HA 0.286 4.946 4.660 0.001 0.000 0.327 224 W C 0.447 176.962 176.519 -0.007 0.000 1.232 224 W CA 0.064 57.356 57.345 -0.089 0.000 1.805 224 W CB -0.582 28.774 29.460 -0.172 0.000 1.090 224 W HN -0.184 nan 8.180 nan 0.000 0.654 225 V N -0.307 119.707 119.914 0.166 0.000 2.811 225 V HA 0.291 4.412 4.120 0.001 0.000 0.302 225 V C -2.152 174.046 176.094 0.173 0.000 1.063 225 V CA -2.655 59.741 62.300 0.160 0.000 1.088 225 V CB 0.105 31.987 31.823 0.098 0.000 0.982 225 V HN -0.223 nan 8.190 nan 0.000 0.485 226 P HA 0.225 nan 4.420 nan 0.000 0.262 226 P C -0.459 177.025 177.300 0.307 0.000 1.199 226 P CA 0.417 63.701 63.100 0.307 0.000 0.763 226 P CB 0.159 31.992 31.700 0.223 0.000 0.790 227 R N 2.142 122.864 120.500 0.370 0.000 2.712 227 R HA 0.482 4.822 4.340 0.001 0.000 0.272 227 R C -1.590 174.778 176.300 0.114 0.000 1.032 227 R CA -0.865 55.391 56.100 0.261 0.000 0.874 227 R CB 0.184 30.536 30.300 0.087 0.000 1.256 227 R HN 0.374 nan 8.270 nan 0.000 0.468 228 C N 2.630 121.967 119.300 0.061 0.000 2.415 228 C HA 0.416 4.877 4.460 0.001 0.000 0.369 228 C C 1.576 176.569 174.990 0.006 0.000 1.279 228 C CA -0.566 58.427 59.018 -0.042 0.000 1.886 228 C CB -0.884 26.847 27.740 -0.016 0.000 2.468 228 C HN 0.784 nan 8.230 nan 0.000 0.553 229 L N 3.943 125.187 121.223 0.034 0.000 2.316 229 L HA 0.343 4.683 4.340 0.001 0.000 0.207 229 L C 0.233 177.225 176.870 0.205 0.000 1.070 229 L CA 0.529 55.421 54.840 0.088 0.000 0.820 229 L CB -0.167 41.945 42.059 0.088 0.000 0.992 229 L HN 0.658 nan 8.230 nan 0.000 0.466 230 F N -0.103 119.872 119.950 0.041 0.000 2.585 230 F HA 0.484 5.012 4.527 0.001 0.000 0.319 230 F C -0.559 175.273 175.800 0.053 0.000 1.165 230 F CA -0.468 57.572 58.000 0.066 0.000 0.949 230 F CB 1.823 40.903 39.000 0.133 0.000 1.218 230 F HN -0.342 nan 8.300 nan 0.000 0.453 231 S N 8.072 123.408 115.700 -0.606 0.000 2.423 231 S HA 0.417 4.888 4.470 0.001 0.000 0.213 231 S C -2.361 171.882 174.600 -0.595 0.000 1.131 231 S CA -0.971 56.924 58.200 -0.508 0.000 1.155 231 S CB 0.227 63.300 63.200 -0.212 0.000 1.202 231 S HN 0.679 nan 8.310 nan 0.000 0.441 232 P HA 0.000 nan 4.420 nan 0.000 0.216 232 P CA 0.000 62.794 63.100 -0.510 0.000 0.800 232 P CB 0.000 31.438 31.700 -0.437 0.000 0.726