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 2cw0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N -0.723 120.498 121.223 -0.003 0.000 3.223 2 L HA 0.645 4.976 4.340 -0.014 0.000 0.168 2 L C 0.963 177.831 176.870 -0.003 0.000 1.239 2 L CA 0.784 55.623 54.840 -0.003 0.000 0.856 2 L CB -1.340 40.717 42.059 -0.002 0.000 1.415 2 L HN 0.846 nan 8.230 nan 0.000 0.562 3 D N 0.663 121.060 120.400 -0.005 0.000 1.821 3 D HA -0.024 4.607 4.640 -0.014 0.000 0.307 3 D C 1.976 178.271 176.300 -0.008 0.000 1.054 3 D CA 1.463 55.460 54.000 -0.006 0.000 0.832 3 D CB -0.020 40.776 40.800 -0.007 0.000 1.150 3 D HN 0.215 nan 8.370 nan 0.000 0.407 4 S N -0.709 114.984 115.700 -0.012 0.000 2.389 4 S HA -0.277 4.185 4.470 -0.014 0.000 0.231 4 S C 1.727 176.315 174.600 -0.019 0.000 1.052 4 S CA 1.933 60.123 58.200 -0.017 0.000 1.053 4 S CB -0.462 62.725 63.200 -0.021 0.000 0.886 4 S HN 0.265 nan 8.310 nan 0.000 0.456 5 K N 1.269 121.660 120.400 -0.016 0.000 2.007 5 K HA 0.079 4.390 4.320 -0.014 0.000 0.206 5 K C 1.790 178.384 176.600 -0.010 0.000 1.047 5 K CA 0.988 57.265 56.287 -0.016 0.000 0.937 5 K CB -0.730 31.762 32.500 -0.014 0.000 0.718 5 K HN 0.252 nan 8.250 nan 0.000 0.438 6 L N 1.255 122.475 121.223 -0.006 0.000 2.633 6 L HA 0.047 4.379 4.340 -0.014 0.000 0.235 6 L C 1.357 178.228 176.870 0.002 0.000 1.163 6 L CA 1.374 56.214 54.840 -0.001 0.000 0.859 6 L CB -0.305 41.754 42.059 0.001 0.000 0.973 6 L HN 0.144 nan 8.230 nan 0.000 0.451 7 K N -0.085 120.313 120.400 -0.003 0.000 2.504 7 K HA 0.247 4.559 4.320 -0.014 0.000 0.199 7 K C 0.705 177.305 176.600 -0.000 0.000 1.028 7 K CA 0.187 56.473 56.287 -0.001 0.000 1.164 7 K CB -0.013 32.483 32.500 -0.007 0.000 0.877 7 K HN 0.366 nan 8.250 nan 0.000 0.508 8 A N 2.114 124.934 122.820 0.000 0.000 2.448 8 A HA 0.193 4.505 4.320 -0.014 0.000 0.239 8 A C -2.167 175.430 177.584 0.022 0.000 1.080 8 A CA -0.982 51.056 52.037 0.002 0.000 0.779 8 A CB -0.325 18.675 19.000 0.001 0.000 1.026 8 A HN 0.193 nan 8.150 nan 0.000 0.499 9 P HA 0.069 nan 4.420 nan 0.000 0.259 9 P C -0.598 176.762 177.300 0.101 0.000 1.163 9 P CA 0.281 63.421 63.100 0.067 0.000 0.760 9 P CB 0.200 31.941 31.700 0.068 0.000 0.762 10 V N 6.030 126.008 119.914 0.107 0.000 2.223 10 V HA 0.040 4.152 4.120 -0.014 0.000 0.249 10 V C 0.404 176.600 176.094 0.170 0.000 1.233 10 V CA -0.234 62.132 62.300 0.110 0.000 1.131 10 V CB -1.367 30.494 31.823 0.064 0.000 1.298 10 V HN 0.431 nan 8.190 nan 0.000 0.498 11 F N 5.191 125.163 119.950 0.036 0.000 2.604 11 F HA 0.209 4.727 4.527 -0.015 0.000 0.337 11 F C 1.227 177.065 175.800 0.063 0.000 1.294 11 F CA -0.394 57.638 58.000 0.053 0.000 1.066 11 F CB -0.084 38.940 39.000 0.040 0.000 1.391 11 F HN 0.505 nan 8.300 nan 0.000 0.652 12 T N 3.009 117.442 114.554 -0.201 0.000 2.889 12 T HA 0.671 5.013 4.350 -0.014 0.000 0.291 12 T C -0.450 174.015 174.700 -0.393 0.000 0.995 12 T CA -0.599 61.360 62.100 -0.234 0.000 1.092 12 T CB 1.357 70.153 68.868 -0.120 0.000 0.954 12 T HN 0.210 nan 8.240 nan 0.000 0.506 13 V N 3.468 123.205 119.914 -0.295 0.000 2.962 13 V HA 0.734 4.845 4.120 -0.014 0.000 0.313 13 V C -0.130 175.829 176.094 -0.224 0.000 1.099 13 V CA -1.080 61.065 62.300 -0.258 0.000 0.971 13 V CB 2.296 34.030 31.823 -0.148 0.000 1.028 13 V HN 0.949 nan 8.190 nan 0.000 0.430 14 R N 1.438 121.756 120.500 -0.303 0.000 2.810 14 R HA 0.341 4.672 4.340 -0.014 0.000 0.280 14 R C -1.206 174.867 176.300 -0.377 0.000 1.517 14 R CA -0.198 55.724 56.100 -0.295 0.000 1.063 14 R CB 1.726 31.837 30.300 -0.315 0.000 1.275 14 R HN 0.780 nan 8.270 nan 0.000 0.464 15 T N 2.618 117.023 114.554 -0.247 0.000 2.788 15 T HA 0.314 4.656 4.350 -0.014 0.000 0.296 15 T C -0.697 173.908 174.700 -0.159 0.000 1.009 15 T CA -0.518 61.449 62.100 -0.220 0.000 0.949 15 T CB 0.797 69.614 68.868 -0.085 0.000 0.946 15 T HN 0.270 nan 8.240 nan 0.000 0.453 16 Q N 3.256 122.951 119.800 -0.175 0.000 2.290 16 Q HA 0.565 4.897 4.340 -0.014 0.000 0.259 16 Q C 0.992 176.961 176.000 -0.052 0.000 0.941 16 Q CA 0.037 55.783 55.803 -0.095 0.000 0.912 16 Q CB 1.186 29.878 28.738 -0.076 0.000 1.244 16 Q HN 1.148 nan 8.270 nan 0.000 0.441 17 G N 2.755 111.534 108.800 -0.036 0.000 2.633 17 G HA2 -0.354 3.598 3.960 -0.014 0.000 0.263 17 G HA3 -0.354 3.598 3.960 -0.014 0.000 0.263 17 G C 0.095 174.983 174.900 -0.019 0.000 1.310 17 G CA -0.015 45.071 45.100 -0.023 0.000 0.914 17 G HN 0.693 nan 8.290 nan 0.000 0.569 18 R N 0.119 120.613 120.500 -0.011 0.000 2.427 18 R HA 0.264 4.595 4.340 -0.014 0.000 0.262 18 R C 1.336 177.635 176.300 -0.002 0.000 0.943 18 R CA 0.664 56.766 56.100 0.002 0.000 1.081 18 R CB 0.473 30.779 30.300 0.010 0.000 1.166 18 R HN 0.493 nan 8.270 nan 0.000 0.534 19 E N -0.371 119.808 120.200 -0.034 0.000 2.306 19 E HA 0.124 4.466 4.350 -0.014 0.000 0.201 19 E C -0.523 175.978 176.600 -0.166 0.000 0.874 19 E CA 0.459 56.810 56.400 -0.082 0.000 0.972 19 E CB 0.396 30.030 29.700 -0.111 0.000 0.957 19 E HN 0.177 nan 8.360 nan 0.000 0.492 20 Y N -0.136 119.948 120.300 -0.360 0.000 2.360 20 Y HA 0.599 5.142 4.550 -0.012 0.000 0.337 20 Y C -0.229 175.449 175.900 -0.371 0.000 1.039 20 Y CA -0.736 57.060 58.100 -0.507 0.000 1.109 20 Y CB 1.495 39.644 38.460 -0.518 0.000 1.201 20 Y HN 0.042 nan 8.280 nan 0.000 0.458 21 G N 4.527 113.063 108.800 -0.440 0.000 2.761 21 G HA2 0.318 4.270 3.960 -0.014 0.000 0.296 21 G HA3 0.318 4.270 3.960 -0.014 0.000 0.296 21 G C -2.100 172.213 174.900 -0.978 0.000 1.416 21 G CA -0.762 43.913 45.100 -0.709 0.000 1.105 21 G HN 0.624 nan 8.290 nan 0.000 0.565 22 E N 1.651 121.248 120.200 -1.004 0.000 2.207 22 E HA 0.330 4.672 4.350 -0.014 0.000 0.250 22 E C -1.156 175.034 176.600 -0.682 0.000 0.890 22 E CA -0.523 55.436 56.400 -0.735 0.000 0.749 22 E CB 1.628 31.026 29.700 -0.503 0.000 1.193 22 E HN 0.350 nan 8.360 nan 0.000 0.423 23 F N 1.957 121.846 119.950 -0.102 0.000 2.371 23 F HA 0.259 4.777 4.527 -0.015 0.000 0.363 23 F C 0.421 176.181 175.800 -0.067 0.000 1.122 23 F CA -0.910 56.979 58.000 -0.185 0.000 1.129 23 F CB 0.475 39.458 39.000 -0.028 0.000 1.173 23 F HN 0.078 nan 8.300 nan 0.000 0.489 24 V N 4.491 124.401 119.914 -0.006 0.000 2.997 24 V HA 0.586 4.697 4.120 -0.014 0.000 0.311 24 V C -0.377 175.826 176.094 0.182 0.000 1.066 24 V CA -0.864 61.478 62.300 0.070 0.000 1.039 24 V CB 1.939 33.762 31.823 0.000 0.000 1.081 24 V HN 0.687 nan 8.190 nan 0.000 0.467 25 L N 3.087 124.429 121.223 0.199 0.000 2.795 25 L HA 0.668 5.000 4.340 -0.014 0.000 0.260 25 L C -1.129 175.835 176.870 0.156 0.000 0.935 25 L CA 0.163 55.147 54.840 0.240 0.000 0.985 25 L CB 1.425 43.675 42.059 0.317 0.000 1.433 25 L HN 0.939 nan 8.230 nan 0.000 0.447 26 E N 4.500 124.773 120.200 0.121 0.000 2.382 26 E HA 0.420 4.761 4.350 -0.014 0.000 0.280 26 E C -3.197 173.440 176.600 0.060 0.000 1.161 26 E CA -1.220 55.231 56.400 0.085 0.000 0.905 26 E CB 1.531 31.276 29.700 0.074 0.000 1.268 26 E HN 0.306 nan 8.360 nan 0.000 0.426 27 P HA 0.481 nan 4.420 nan 0.000 0.274 27 P C -0.666 176.651 177.300 0.027 0.000 1.246 27 P CA -0.359 62.761 63.100 0.033 0.000 0.795 27 P CB 0.530 32.239 31.700 0.015 0.000 1.006 28 L N 0.571 121.812 121.223 0.030 0.000 2.434 28 L HA 0.334 4.665 4.340 -0.014 0.000 0.260 28 L C 0.029 176.892 176.870 -0.010 0.000 0.983 28 L CA -1.036 53.813 54.840 0.014 0.000 0.820 28 L CB 2.191 44.322 42.059 0.119 0.000 1.361 28 L HN 0.232 nan 8.230 nan 0.000 0.410 29 E N 1.675 121.795 120.200 -0.135 0.000 2.360 29 E HA 0.080 4.422 4.350 -0.014 0.000 0.269 29 E C -0.307 176.332 176.600 0.065 0.000 1.022 29 E CA -0.413 55.926 56.400 -0.102 0.000 0.887 29 E CB 0.809 30.360 29.700 -0.247 0.000 0.990 29 E HN 0.288 nan 8.360 nan 0.000 0.426 30 R N 1.127 121.668 120.500 0.068 0.000 3.292 30 R HA -0.233 4.099 4.340 -0.014 0.000 0.196 30 R C 1.053 177.459 176.300 0.177 0.000 0.751 30 R CA 1.418 57.579 56.100 0.102 0.000 0.961 30 R CB -0.871 29.471 30.300 0.071 0.000 1.003 30 R HN 0.858 nan 8.270 nan 0.000 0.353 31 G N 3.183 112.073 108.800 0.151 0.000 2.180 31 G HA2 -0.355 3.596 3.960 -0.014 0.000 0.263 31 G HA3 -0.355 3.596 3.960 -0.014 0.000 0.263 31 G C 0.562 175.567 174.900 0.175 0.000 0.989 31 G CA 0.432 45.617 45.100 0.142 0.000 0.692 31 G HN 0.580 nan 8.290 nan 0.000 0.526 32 F N 1.003 120.976 119.950 0.039 0.000 2.473 32 F HA 0.259 4.779 4.527 -0.012 0.000 0.294 32 F C 2.629 178.464 175.800 0.059 0.000 1.103 32 F CA 1.564 59.587 58.000 0.038 0.000 1.442 32 F CB -0.341 38.676 39.000 0.028 0.000 1.097 32 F HN 0.169 nan 8.300 nan 0.000 0.547 33 G N -0.161 108.777 108.800 0.230 0.000 2.446 33 G HA2 -0.232 3.720 3.960 -0.014 0.000 0.217 33 G HA3 -0.232 3.720 3.960 -0.014 0.000 0.217 33 G C 1.614 176.618 174.900 0.174 0.000 1.168 33 G CA 1.320 46.535 45.100 0.192 0.000 0.771 33 G HN 0.227 nan 8.290 nan 0.000 0.551 34 V N 0.893 120.897 119.914 0.151 0.000 3.241 34 V HA -0.061 4.051 4.120 -0.014 0.000 0.269 34 V C 2.673 178.789 176.094 0.037 0.000 1.151 34 V CA 1.914 64.309 62.300 0.158 0.000 1.158 34 V CB -0.504 31.391 31.823 0.120 0.000 0.764 34 V HN 0.342 nan 8.190 nan 0.000 0.508 35 T N -0.261 114.252 114.554 -0.068 0.000 3.031 35 T HA 0.209 4.551 4.350 -0.014 0.000 0.254 35 T C 1.678 176.259 174.700 -0.198 0.000 1.060 35 T CA 0.736 62.698 62.100 -0.229 0.000 1.135 35 T CB 0.119 68.631 68.868 -0.593 0.000 0.896 35 T HN 0.302 nan 8.240 nan 0.000 0.472 36 L N 0.182 121.339 121.223 -0.111 0.000 2.286 36 L HA 0.284 4.616 4.340 -0.014 0.000 0.203 36 L C 2.831 179.656 176.870 -0.075 0.000 1.068 36 L CA 0.562 55.359 54.840 -0.072 0.000 0.811 36 L CB -0.887 41.176 42.059 0.007 0.000 0.989 36 L HN 0.291 nan 8.230 nan 0.000 0.467 37 G N 0.702 109.481 108.800 -0.035 0.000 2.777 37 G HA2 -0.417 3.534 3.960 -0.014 0.000 0.217 37 G HA3 -0.417 3.534 3.960 -0.014 0.000 0.217 37 G C 1.291 175.919 174.900 -0.453 0.000 1.295 37 G CA 1.313 46.309 45.100 -0.174 0.000 0.800 37 G HN 0.348 nan 8.290 nan 0.000 0.637 38 N N 1.229 119.613 118.700 -0.526 0.000 2.064 38 N HA -0.164 4.567 4.740 -0.014 0.000 0.200 38 N C 0.061 175.414 175.510 -0.261 0.000 1.028 38 N CA 2.409 55.200 53.050 -0.432 0.000 0.880 38 N CB -0.875 37.481 38.487 -0.218 0.000 1.062 38 N HN 0.165 nan 8.380 nan 0.000 0.454 39 P HA -0.157 nan 4.420 nan 0.000 0.213 39 P C 1.646 178.874 177.300 -0.119 0.000 1.176 39 P CA 1.351 64.374 63.100 -0.128 0.000 0.919 39 P CB -0.238 31.397 31.700 -0.108 0.000 0.791 40 L N -1.330 119.823 121.223 -0.116 0.000 2.197 40 L HA -0.232 4.100 4.340 -0.014 0.000 0.215 40 L C 2.785 179.607 176.870 -0.081 0.000 1.095 40 L CA 1.522 56.313 54.840 -0.082 0.000 0.764 40 L CB -0.797 41.225 42.059 -0.061 0.000 0.897 40 L HN 0.015 nan 8.230 nan 0.000 0.436 41 R N 0.950 121.360 120.500 -0.149 0.000 2.062 41 R HA -0.074 4.257 4.340 -0.014 0.000 0.226 41 R C 2.370 178.622 176.300 -0.081 0.000 1.125 41 R CA 0.931 56.951 56.100 -0.134 0.000 0.966 41 R CB -0.017 30.116 30.300 -0.278 0.000 0.861 41 R HN 0.259 nan 8.270 nan 0.000 0.433 42 R N 0.182 120.625 120.500 -0.095 0.000 2.237 42 R HA 0.003 4.335 4.340 -0.014 0.000 0.219 42 R C 1.930 178.206 176.300 -0.041 0.000 1.080 42 R CA 0.539 56.603 56.100 -0.059 0.000 0.995 42 R CB 0.032 30.293 30.300 -0.066 0.000 0.875 42 R HN 0.256 nan 8.270 nan 0.000 0.462 43 I N 0.253 120.796 120.570 -0.044 0.000 2.385 43 I HA -0.120 4.041 4.170 -0.014 0.000 0.244 43 I C 1.951 178.068 176.117 0.001 0.000 1.089 43 I CA 1.025 62.308 61.300 -0.027 0.000 1.410 43 I CB -0.773 37.205 38.000 -0.036 0.000 1.117 43 I HN 0.135 nan 8.210 nan 0.000 0.429 44 L N 0.366 121.594 121.223 0.008 0.000 2.651 44 L HA -0.109 4.223 4.340 -0.014 0.000 0.236 44 L C 1.390 178.290 176.870 0.050 0.000 1.173 44 L CA 0.870 55.732 54.840 0.038 0.000 0.843 44 L CB -0.146 41.946 42.059 0.056 0.000 0.964 44 L HN 0.227 nan 8.230 nan 0.000 0.454 45 L N -2.751 118.494 121.223 0.036 0.000 3.184 45 L HA 0.193 4.525 4.340 -0.014 0.000 0.283 45 L C 1.315 178.214 176.870 0.049 0.000 1.218 45 L CA 0.233 55.101 54.840 0.048 0.000 1.028 45 L CB 0.296 42.376 42.059 0.034 0.000 1.400 45 L HN 0.152 nan 8.230 nan 0.000 0.591 46 S N -3.207 112.516 115.700 0.038 0.000 2.784 46 S HA 0.119 4.580 4.470 -0.014 0.000 0.266 46 S C 0.984 175.603 174.600 0.033 0.000 1.079 46 S CA -0.032 58.189 58.200 0.036 0.000 0.989 46 S CB 0.457 63.665 63.200 0.014 0.000 0.926 46 S HN 0.046 nan 8.310 nan 0.000 0.497 47 S N 1.354 117.071 115.700 0.029 0.000 2.711 47 S HA 0.533 4.995 4.470 -0.014 0.000 0.247 47 S C -0.434 174.186 174.600 0.033 0.000 1.079 47 S CA -0.485 57.734 58.200 0.032 0.000 1.050 47 S CB -0.007 63.217 63.200 0.040 0.000 0.885 47 S HN 0.476 nan 8.310 nan 0.000 0.498 48 I N 3.199 123.791 120.570 0.038 0.000 2.371 48 I HA 0.314 4.475 4.170 -0.014 0.000 0.282 48 I C -2.685 173.453 176.117 0.034 0.000 1.031 48 I CA -2.418 58.905 61.300 0.038 0.000 1.180 48 I CB 1.580 39.611 38.000 0.050 0.000 1.336 48 I HN -0.068 nan 8.210 nan 0.000 0.467 49 P HA 0.123 nan 4.420 nan 0.000 0.267 49 P C 0.128 177.435 177.300 0.012 0.000 1.201 49 P CA 0.096 63.176 63.100 -0.032 0.000 0.775 49 P CB 0.759 32.436 31.700 -0.039 0.000 0.854 50 G N -0.008 108.814 108.800 0.037 0.000 2.682 50 G HA2 0.646 4.597 3.960 -0.014 0.000 0.303 50 G HA3 0.646 4.597 3.960 -0.014 0.000 0.303 50 G C -1.516 173.522 174.900 0.230 0.000 1.341 50 G CA -0.533 44.642 45.100 0.126 0.000 0.784 50 G HN 0.554 nan 8.290 nan 0.000 0.497 51 T N -2.834 111.797 114.554 0.129 0.000 2.861 51 T HA 0.883 5.225 4.350 -0.014 0.000 0.287 51 T C -0.446 174.283 174.700 0.049 0.000 1.003 51 T CA -0.001 62.135 62.100 0.060 0.000 0.977 51 T CB 1.691 70.269 68.868 -0.484 0.000 0.996 51 T HN 2.228 nan 8.240 nan 0.000 0.448 52 A N 2.122 124.960 122.820 0.030 0.000 2.583 52 A HA 0.586 4.898 4.320 -0.014 0.000 0.298 52 A C -0.620 176.877 177.584 -0.144 0.000 1.055 52 A CA -0.932 51.003 52.037 -0.170 0.000 0.714 52 A CB 1.122 19.878 19.000 -0.405 0.000 1.277 52 A HN 1.049 nan 8.150 nan 0.000 0.406 53 V N 2.636 122.492 119.914 -0.096 0.000 2.416 53 V HA 0.117 4.229 4.120 -0.014 0.000 0.267 53 V C 1.541 177.589 176.094 -0.076 0.000 1.007 53 V CA 1.531 63.798 62.300 -0.054 0.000 1.102 53 V CB 0.055 31.854 31.823 -0.040 0.000 1.035 53 V HN 1.103 nan 8.190 nan 0.000 0.473 54 T N 2.500 117.030 114.554 -0.040 0.000 3.031 54 T HA 0.046 4.388 4.350 -0.014 0.000 0.254 54 T C 0.928 175.612 174.700 -0.027 0.000 1.060 54 T CA 0.932 63.019 62.100 -0.021 0.000 1.135 54 T CB 0.211 69.126 68.868 0.079 0.000 0.896 54 T HN 0.592 nan 8.240 nan 0.000 0.472 55 S N 0.589 116.280 115.700 -0.014 0.000 2.532 55 S HA 0.689 5.151 4.470 -0.014 0.000 0.299 55 S C -1.379 173.238 174.600 0.028 0.000 1.105 55 S CA -0.596 57.595 58.200 -0.015 0.000 1.018 55 S CB 1.564 64.746 63.200 -0.031 0.000 1.021 55 S HN 0.143 nan 8.310 nan 0.000 0.483 56 V N 5.551 125.491 119.914 0.043 0.000 2.577 56 V HA 0.500 4.612 4.120 -0.014 0.000 0.303 56 V C -1.264 174.906 176.094 0.126 0.000 1.042 56 V CA -0.769 61.576 62.300 0.075 0.000 0.872 56 V CB 1.530 33.378 31.823 0.043 0.000 0.998 56 V HN 0.884 nan 8.190 nan 0.000 0.423 57 Y N 5.588 125.888 120.300 0.001 0.000 2.468 57 Y HA 0.772 5.313 4.550 -0.015 0.000 0.342 57 Y C -0.692 175.203 175.900 -0.009 0.000 1.021 57 Y CA -1.324 56.771 58.100 -0.008 0.000 1.079 57 Y CB 1.480 39.936 38.460 -0.008 0.000 1.226 57 Y HN 0.453 nan 8.280 nan 0.000 0.460 58 I N 4.471 124.553 120.570 -0.813 0.000 2.910 58 I HA 0.226 4.387 4.170 -0.014 0.000 0.310 58 I C 1.100 176.694 176.117 -0.872 0.000 1.043 58 I CA -0.794 60.130 61.300 -0.626 0.000 1.053 58 I CB 1.816 39.616 38.000 -0.334 0.000 1.242 58 I HN 0.887 nan 8.210 nan 0.000 0.452 59 E N 1.961 121.903 120.200 -0.430 0.000 2.019 59 E HA -0.241 4.101 4.350 -0.014 0.000 0.208 59 E C 0.060 176.522 176.600 -0.231 0.000 1.030 59 E CA 1.662 57.898 56.400 -0.274 0.000 0.856 59 E CB 0.026 29.634 29.700 -0.152 0.000 0.781 59 E HN 0.547 nan 8.360 nan 0.000 0.471 60 D N 0.126 120.419 120.400 -0.177 0.000 2.441 60 D HA 0.133 4.765 4.640 -0.014 0.000 0.210 60 D C -0.217 176.007 176.300 -0.126 0.000 1.102 60 D CA 0.015 53.946 54.000 -0.114 0.000 0.840 60 D CB 0.964 41.720 40.800 -0.073 0.000 0.990 60 D HN -0.029 nan 8.370 nan 0.000 0.505 61 V N 3.019 122.831 119.914 -0.171 0.000 2.470 61 V HA -0.015 4.097 4.120 -0.014 0.000 0.276 61 V C 1.321 177.334 176.094 -0.134 0.000 1.040 61 V CA 0.020 62.236 62.300 -0.140 0.000 1.008 61 V CB 1.067 32.816 31.823 -0.123 0.000 0.990 61 V HN 0.026 nan 8.190 nan 0.000 0.477 62 L N 2.946 124.069 121.223 -0.167 0.000 2.575 62 L HA 0.480 4.811 4.340 -0.014 0.000 0.228 62 L C 0.697 177.461 176.870 -0.178 0.000 1.075 62 L CA 0.703 55.423 54.840 -0.200 0.000 0.867 62 L CB -0.843 41.003 42.059 -0.356 0.000 1.097 62 L HN 0.541 nan 8.230 nan 0.000 0.485 63 H N 0.062 119.164 119.070 0.054 0.000 2.670 63 H HA 0.360 4.908 4.556 -0.014 0.000 0.361 63 H C 0.224 175.578 175.328 0.043 0.000 1.169 63 H CA -0.556 55.539 56.048 0.077 0.000 1.198 63 H CB 2.012 31.842 29.762 0.114 0.000 1.700 63 H HN 0.062 nan 8.280 nan 0.000 0.542 64 E N 1.437 121.739 120.200 0.170 0.000 2.204 64 E HA -0.055 4.287 4.350 -0.014 0.000 0.194 64 E C -0.409 176.030 176.600 -0.268 0.000 0.989 64 E CA 0.736 57.071 56.400 -0.108 0.000 0.824 64 E CB 0.213 29.758 29.700 -0.258 0.000 0.756 64 E HN 0.284 nan 8.360 nan 0.000 0.477 65 F N 0.791 120.784 119.950 0.072 0.000 2.318 65 F HA 0.365 4.881 4.527 -0.018 0.000 0.356 65 F C -0.290 175.543 175.800 0.055 0.000 1.109 65 F CA -0.448 57.581 58.000 0.048 0.000 1.234 65 F CB 1.133 40.150 39.000 0.028 0.000 1.545 65 F HN -0.198 nan 8.300 nan 0.000 0.534 66 S N -0.157 115.629 115.700 0.142 0.000 2.727 66 S HA 0.672 5.134 4.470 -0.014 0.000 0.278 66 S C -0.889 173.739 174.600 0.048 0.000 1.186 66 S CA -0.928 57.333 58.200 0.102 0.000 0.836 66 S CB 2.292 65.546 63.200 0.090 0.000 1.186 66 S HN 0.264 nan 8.310 nan 0.000 0.499 67 T N 0.895 115.468 114.554 0.032 0.000 2.909 67 T HA 0.705 5.046 4.350 -0.014 0.000 0.299 67 T C -1.658 173.041 174.700 -0.002 0.000 1.073 67 T CA -0.537 61.570 62.100 0.012 0.000 0.999 67 T CB 0.489 69.368 68.868 0.018 0.000 1.098 67 T HN 0.458 nan 8.240 nan 0.000 0.477 68 I N 4.730 125.290 120.570 -0.015 0.000 2.377 68 I HA 0.373 4.535 4.170 -0.014 0.000 0.293 68 I C -2.255 173.851 176.117 -0.019 0.000 0.987 68 I CA -2.691 58.595 61.300 -0.024 0.000 1.185 68 I CB 2.055 40.030 38.000 -0.041 0.000 1.341 68 I HN 0.429 nan 8.210 nan 0.000 0.455 69 P HA 0.125 nan 4.420 nan 0.000 0.266 69 P C 0.634 177.924 177.300 -0.016 0.000 1.215 69 P CA 0.514 63.606 63.100 -0.013 0.000 0.763 69 P CB 0.572 32.265 31.700 -0.012 0.000 0.806 70 G N 1.823 110.616 108.800 -0.011 0.000 2.131 70 G HA2 -0.153 3.799 3.960 -0.014 0.000 0.223 70 G HA3 -0.153 3.799 3.960 -0.014 0.000 0.223 70 G C -0.191 174.700 174.900 -0.014 0.000 0.990 70 G CA -0.369 44.724 45.100 -0.012 0.000 0.671 70 G HN 0.493 nan 8.290 nan 0.000 0.521 71 V N 1.133 121.039 119.914 -0.014 0.000 2.380 71 V HA 0.398 4.510 4.120 -0.014 0.000 0.286 71 V C 1.380 177.470 176.094 -0.006 0.000 1.015 71 V CA 0.036 62.326 62.300 -0.016 0.000 0.834 71 V CB 1.433 33.239 31.823 -0.028 0.000 1.009 71 V HN 0.369 nan 8.190 nan 0.000 0.428 72 K N 3.115 123.517 120.400 0.003 0.000 1.991 72 K HA -0.094 4.218 4.320 -0.014 0.000 0.212 72 K C 0.990 177.596 176.600 0.009 0.000 1.049 72 K CA 1.330 57.625 56.287 0.013 0.000 0.932 72 K CB 0.255 32.773 32.500 0.030 0.000 0.717 72 K HN 0.722 nan 8.250 nan 0.000 0.441 73 E N 1.202 121.404 120.200 0.003 0.000 2.435 73 E HA -0.009 4.333 4.350 -0.014 0.000 0.256 73 E C -0.478 176.117 176.600 -0.008 0.000 1.245 73 E CA 0.189 56.587 56.400 -0.003 0.000 0.989 73 E CB 0.342 30.032 29.700 -0.017 0.000 0.983 73 E HN 0.298 nan 8.360 nan 0.000 0.480 74 D N -1.847 118.547 120.400 -0.010 0.000 2.450 74 D HA 0.184 4.815 4.640 -0.014 0.000 0.238 74 D C 0.917 177.199 176.300 -0.031 0.000 1.020 74 D CA -0.664 53.328 54.000 -0.012 0.000 1.010 74 D CB 1.521 42.322 40.800 0.001 0.000 1.342 74 D HN 0.027 nan 8.370 nan 0.000 0.530 75 V N 0.989 120.880 119.914 -0.039 0.000 2.546 75 V HA -0.166 3.945 4.120 -0.014 0.000 0.254 75 V C 1.696 177.739 176.094 -0.085 0.000 1.076 75 V CA 1.319 63.583 62.300 -0.061 0.000 1.087 75 V CB -0.494 31.291 31.823 -0.064 0.000 0.674 75 V HN 0.522 nan 8.190 nan 0.000 0.470 76 V N -0.778 119.080 119.914 -0.094 0.000 3.650 76 V HA 0.049 4.161 4.120 -0.014 0.000 0.271 76 V C 2.035 178.096 176.094 -0.056 0.000 1.281 76 V CA 0.999 63.233 62.300 -0.110 0.000 1.120 76 V CB 0.143 31.874 31.823 -0.153 0.000 0.856 76 V HN 0.603 nan 8.190 nan 0.000 0.443 77 E N 0.227 120.406 120.200 -0.036 0.000 2.340 77 E HA 0.081 4.422 4.350 -0.014 0.000 0.198 77 E C 1.999 178.587 176.600 -0.019 0.000 0.961 77 E CA 0.264 56.653 56.400 -0.017 0.000 0.905 77 E CB 0.264 29.961 29.700 -0.005 0.000 0.884 77 E HN 0.596 nan 8.360 nan 0.000 0.491 78 I N 1.911 122.464 120.570 -0.029 0.000 2.277 78 I HA -0.164 3.998 4.170 -0.014 0.000 0.243 78 I C 2.527 178.633 176.117 -0.018 0.000 1.094 78 I CA 0.747 62.029 61.300 -0.031 0.000 1.393 78 I CB -0.369 37.607 38.000 -0.040 0.000 1.078 78 I HN 0.197 nan 8.210 nan 0.000 0.417 79 I N -0.697 119.859 120.570 -0.024 0.000 3.083 79 I HA -0.167 3.995 4.170 -0.014 0.000 0.273 79 I C 2.257 178.366 176.117 -0.014 0.000 1.297 79 I CA 1.096 62.385 61.300 -0.017 0.000 1.452 79 I CB -0.183 37.798 38.000 -0.031 0.000 1.078 79 I HN 0.199 nan 8.210 nan 0.000 0.484 80 L N 2.000 123.215 121.223 -0.013 0.000 2.084 80 L HA 0.033 4.365 4.340 -0.014 0.000 0.202 80 L C 2.028 178.900 176.870 0.004 0.000 1.074 80 L CA 1.743 56.581 54.840 -0.003 0.000 0.757 80 L CB -0.802 41.256 42.059 -0.001 0.000 0.918 80 L HN 0.141 nan 8.230 nan 0.000 0.444 81 N N -0.576 118.127 118.700 0.004 0.000 2.258 81 N HA -0.185 4.547 4.740 -0.014 0.000 0.187 81 N C 1.762 177.280 175.510 0.014 0.000 1.012 81 N CA 1.499 54.556 53.050 0.011 0.000 0.870 81 N CB -0.293 38.196 38.487 0.002 0.000 0.977 81 N HN 0.330 nan 8.380 nan 0.000 0.434 82 L N 0.424 121.654 121.223 0.012 0.000 2.156 82 L HA -0.074 4.257 4.340 -0.014 0.000 0.208 82 L C 1.765 178.627 176.870 -0.013 0.000 1.095 82 L CA 0.941 55.787 54.840 0.009 0.000 0.770 82 L CB -0.236 41.834 42.059 0.019 0.000 0.914 82 L HN 0.163 nan 8.230 nan 0.000 0.439 83 K N -0.088 120.305 120.400 -0.011 0.000 2.360 83 K HA -0.191 4.121 4.320 -0.014 0.000 0.201 83 K C 1.570 178.164 176.600 -0.010 0.000 1.046 83 K CA 0.811 57.087 56.287 -0.018 0.000 0.945 83 K CB 0.029 32.530 32.500 0.002 0.000 0.750 83 K HN 0.065 nan 8.250 nan 0.000 0.464 84 E N 0.786 120.986 120.200 0.000 0.000 2.479 84 E HA 0.041 4.383 4.350 -0.014 0.000 0.193 84 E C -0.357 176.244 176.600 0.001 0.000 1.049 84 E CA -0.141 56.264 56.400 0.008 0.000 0.870 84 E CB 0.216 29.928 29.700 0.020 0.000 0.944 84 E HN 0.042 nan 8.360 nan 0.000 0.492 85 L N 0.539 121.754 121.223 -0.015 0.000 2.397 85 L HA 0.340 4.672 4.340 -0.014 0.000 0.271 85 L C -0.715 176.130 176.870 -0.040 0.000 1.148 85 L CA -0.324 54.498 54.840 -0.029 0.000 0.825 85 L CB 1.541 43.566 42.059 -0.056 0.000 1.117 85 L HN -0.122 nan 8.230 nan 0.000 0.456 86 V N 7.033 126.923 119.914 -0.040 0.000 2.419 86 V HA 0.602 4.714 4.120 -0.014 0.000 0.287 86 V C -0.320 175.735 176.094 -0.065 0.000 1.017 86 V CA 0.096 62.368 62.300 -0.047 0.000 0.844 86 V CB 1.504 33.312 31.823 -0.025 0.000 1.011 86 V HN 0.848 nan 8.190 nan 0.000 0.429 87 V N 4.423 124.278 119.914 -0.099 0.000 4.247 87 V HA 0.819 4.930 4.120 -0.014 0.000 0.284 87 V C -0.136 175.829 176.094 -0.214 0.000 1.349 87 V CA -0.852 61.382 62.300 -0.109 0.000 0.885 87 V CB 1.618 33.413 31.823 -0.046 0.000 1.296 87 V HN 1.019 nan 8.190 nan 0.000 0.458 88 R N -0.933 119.402 120.500 -0.275 0.000 2.858 88 R HA 0.514 4.846 4.340 -0.014 0.000 0.252 88 R C -2.424 173.776 176.300 -0.166 0.000 1.063 88 R CA -0.468 55.399 56.100 -0.388 0.000 0.955 88 R CB 1.561 31.769 30.300 -0.153 0.000 1.259 88 R HN 0.653 nan 8.270 nan 0.000 0.477 89 F N 3.029 122.991 119.950 0.020 0.000 2.561 89 F HA 0.460 4.979 4.527 -0.014 0.000 0.321 89 F C 0.629 176.436 175.800 0.013 0.000 1.065 89 F CA -1.171 56.838 58.000 0.015 0.000 0.934 89 F CB 0.698 39.708 39.000 0.017 0.000 1.215 89 F HN 0.395 nan 8.300 nan 0.000 0.471 90 L N 1.684 123.029 121.223 0.204 0.000 2.046 90 L HA 0.198 4.530 4.340 -0.014 0.000 0.203 90 L C 0.391 177.316 176.870 0.092 0.000 1.111 90 L CA 1.362 56.268 54.840 0.110 0.000 0.769 90 L CB -0.541 41.564 42.059 0.078 0.000 0.914 90 L HN 0.824 nan 8.230 nan 0.000 0.448 91 N N -1.858 116.888 118.700 0.077 0.000 2.477 91 N HA 0.344 5.076 4.740 -0.014 0.000 0.284 91 N C -2.262 173.280 175.510 0.054 0.000 1.182 91 N CA -1.785 51.297 53.050 0.054 0.000 0.949 91 N CB -0.224 38.283 38.487 0.033 0.000 1.204 91 N HN -0.097 nan 8.380 nan 0.000 0.526 92 P HA -0.184 nan 4.420 nan 0.000 0.218 92 P C 0.797 178.107 177.300 0.015 0.000 1.150 92 P CA 1.423 64.541 63.100 0.029 0.000 0.841 92 P CB 0.084 31.794 31.700 0.017 0.000 0.784 93 S N -1.130 114.575 115.700 0.008 0.000 2.420 93 S HA -0.132 4.330 4.470 -0.014 0.000 0.237 93 S C 0.782 175.367 174.600 -0.025 0.000 1.023 93 S CA 0.850 59.045 58.200 -0.008 0.000 0.991 93 S CB -0.785 62.410 63.200 -0.008 0.000 0.792 93 S HN 0.064 nan 8.310 nan 0.000 0.488 94 L N 1.413 122.621 121.223 -0.025 0.000 2.305 94 L HA 0.281 4.613 4.340 -0.014 0.000 0.281 94 L C 0.989 177.821 176.870 -0.063 0.000 1.085 94 L CA 0.517 55.304 54.840 -0.090 0.000 0.813 94 L CB 0.885 42.858 42.059 -0.145 0.000 1.157 94 L HN 0.057 nan 8.230 nan 0.000 0.436 95 Q N 0.398 120.137 119.800 -0.101 0.000 2.215 95 Q HA 0.209 4.540 4.340 -0.014 0.000 0.257 95 Q C -0.118 175.843 176.000 -0.064 0.000 0.792 95 Q CA 0.045 55.820 55.803 -0.048 0.000 0.958 95 Q CB 1.522 30.240 28.738 -0.033 0.000 1.158 95 Q HN 0.633 nan 8.270 nan 0.000 0.490 96 T N 0.215 114.677 114.554 -0.153 0.000 4.111 96 T HA 0.324 4.666 4.350 -0.014 0.000 0.346 96 T C -1.863 172.713 174.700 -0.206 0.000 0.893 96 T CA -0.376 61.644 62.100 -0.134 0.000 1.011 96 T CB 0.897 69.740 68.868 -0.041 0.000 1.094 96 T HN -0.083 nan 8.240 nan 0.000 0.467 97 V N 5.341 125.067 119.914 -0.312 0.000 2.357 97 V HA 0.466 4.578 4.120 -0.014 0.000 0.284 97 V C 0.688 176.719 176.094 -0.104 0.000 1.018 97 V CA -0.677 61.472 62.300 -0.252 0.000 0.841 97 V CB 1.555 33.131 31.823 -0.411 0.000 0.991 97 V HN 0.957 nan 8.190 nan 0.000 0.437 98 T N 6.811 121.335 114.554 -0.051 0.000 2.723 98 T HA 0.407 4.749 4.350 -0.014 0.000 0.297 98 T C -0.118 174.603 174.700 0.035 0.000 0.925 98 T CA -0.125 61.977 62.100 0.004 0.000 1.030 98 T CB 0.445 69.321 68.868 0.012 0.000 0.905 98 T HN 0.278 nan 8.240 nan 0.000 0.502 99 L N 4.388 125.645 121.223 0.057 0.000 2.417 99 L HA 0.463 4.794 4.340 -0.014 0.000 0.268 99 L C -0.250 176.779 176.870 0.265 0.000 1.158 99 L CA -0.005 54.909 54.840 0.123 0.000 0.819 99 L CB 0.541 42.585 42.059 -0.027 0.000 1.112 99 L HN 0.529 nan 8.230 nan 0.000 0.458 100 L N 4.881 126.283 121.223 0.298 0.000 2.334 100 L HA 0.714 5.046 4.340 -0.014 0.000 0.273 100 L C -0.731 176.222 176.870 0.138 0.000 1.013 100 L CA -0.708 54.255 54.840 0.205 0.000 0.816 100 L CB 1.817 43.940 42.059 0.107 0.000 1.278 100 L HN 0.499 nan 8.230 nan 0.000 0.431 101 L N 2.594 123.778 121.223 -0.065 0.000 2.556 101 L HA 0.570 4.902 4.340 -0.014 0.000 0.257 101 L C -1.648 175.105 176.870 -0.196 0.000 0.955 101 L CA -0.453 54.200 54.840 -0.313 0.000 0.850 101 L CB 2.226 43.753 42.059 -0.887 0.000 1.398 101 L HN 0.710 nan 8.230 nan 0.000 0.412 102 K N 4.053 124.344 120.400 -0.182 0.000 2.670 102 K HA 0.733 5.045 4.320 -0.014 0.000 0.274 102 K C -2.223 174.312 176.600 -0.109 0.000 1.068 102 K CA -0.113 56.102 56.287 -0.120 0.000 0.967 102 K CB 1.590 34.047 32.500 -0.072 0.000 1.297 102 K HN 0.784 nan 8.250 nan 0.000 0.477 103 A N 3.573 126.328 122.820 -0.108 0.000 2.430 103 A HA 0.854 5.166 4.320 -0.014 0.000 0.300 103 A C -1.254 176.292 177.584 -0.063 0.000 1.124 103 A CA -0.594 51.393 52.037 -0.084 0.000 0.766 103 A CB 1.506 20.449 19.000 -0.095 0.000 1.328 103 A HN 0.754 nan 8.150 nan 0.000 0.424 104 E N -0.822 119.350 120.200 -0.046 0.000 2.445 104 E HA 0.567 4.909 4.350 -0.014 0.000 0.279 104 E C -0.051 176.533 176.600 -0.026 0.000 1.018 104 E CA -0.448 55.931 56.400 -0.036 0.000 0.816 104 E CB 1.982 31.664 29.700 -0.031 0.000 1.356 104 E HN 1.958 nan 8.360 nan 0.000 0.462 105 G N 0.964 109.752 108.800 -0.020 0.000 2.894 105 G HA2 -0.199 3.753 3.960 -0.014 0.000 0.247 105 G HA3 -0.199 3.753 3.960 -0.014 0.000 0.247 105 G C -2.581 172.313 174.900 -0.010 0.000 1.442 105 G CA -1.048 44.044 45.100 -0.014 0.000 0.897 105 G HN 0.363 nan 8.290 nan 0.000 0.550 106 P HA 0.243 nan 4.420 nan 0.000 0.257 106 P C -0.087 177.216 177.300 0.005 0.000 1.269 106 P CA 1.013 64.114 63.100 0.002 0.000 1.122 106 P CB 0.128 31.829 31.700 0.002 0.000 1.285 107 K N 2.021 122.425 120.400 0.007 0.000 2.532 107 K HA 0.302 4.614 4.320 -0.014 0.000 0.265 107 K C -1.004 175.615 176.600 0.032 0.000 0.948 107 K CA -0.657 55.638 56.287 0.013 0.000 0.842 107 K CB 1.842 34.339 32.500 -0.004 0.000 1.392 107 K HN 0.039 nan 8.250 nan 0.000 0.436 108 E N 2.505 122.742 120.200 0.062 0.000 2.167 108 E HA 0.161 4.503 4.350 -0.014 0.000 0.247 108 E C -0.727 175.918 176.600 0.075 0.000 0.961 108 E CA -0.605 55.877 56.400 0.136 0.000 0.797 108 E CB 1.369 31.214 29.700 0.241 0.000 1.182 108 E HN 0.275 nan 8.360 nan 0.000 0.437 109 V N 3.798 123.698 119.914 -0.022 0.000 2.625 109 V HA -0.127 3.985 4.120 -0.014 0.000 0.305 109 V C 0.402 176.464 176.094 -0.053 0.000 1.055 109 V CA 0.863 63.122 62.300 -0.068 0.000 1.209 109 V CB -0.102 31.646 31.823 -0.126 0.000 0.877 109 V HN 0.548 nan 8.190 nan 0.000 0.489 110 K N 3.082 123.489 120.400 0.012 0.000 2.433 110 K HA 0.700 5.011 4.320 -0.014 0.000 0.252 110 K C 0.569 177.273 176.600 0.173 0.000 1.015 110 K CA -0.512 55.824 56.287 0.082 0.000 0.860 110 K CB 1.755 34.320 32.500 0.108 0.000 1.359 110 K HN 0.516 nan 8.250 nan 0.000 0.452 111 A N 1.434 124.391 122.820 0.228 0.000 2.253 111 A HA -0.116 4.196 4.320 -0.014 0.000 0.203 111 A C 1.388 179.159 177.584 0.311 0.000 1.272 111 A CA 0.906 53.146 52.037 0.338 0.000 0.847 111 A CB -0.848 18.230 19.000 0.130 0.000 0.772 111 A HN 0.695 nan 8.150 nan 0.000 0.494 112 R N -1.753 118.897 120.500 0.250 0.000 2.344 112 R HA 0.090 4.422 4.340 -0.014 0.000 0.209 112 R C -0.128 176.276 176.300 0.173 0.000 0.886 112 R CA 0.455 56.665 56.100 0.183 0.000 1.040 112 R CB -0.166 30.198 30.300 0.107 0.000 1.114 112 R HN 0.235 nan 8.270 nan 0.000 0.547 113 D N 1.206 121.680 120.400 0.123 0.000 2.312 113 D HA -0.012 4.619 4.640 -0.014 0.000 0.211 113 D C 0.183 176.454 176.300 -0.048 0.000 0.964 113 D CA 0.602 54.589 54.000 -0.021 0.000 0.877 113 D CB -0.084 40.627 40.800 -0.149 0.000 0.924 113 D HN 0.070 nan 8.370 nan 0.000 0.515 114 F N 0.865 120.823 119.950 0.013 0.000 2.485 114 F HA 0.083 4.601 4.527 -0.014 0.000 0.327 114 F C 0.792 176.603 175.800 0.018 0.000 1.203 114 F CA -1.072 56.938 58.000 0.016 0.000 1.295 114 F CB 0.139 39.153 39.000 0.023 0.000 1.191 114 F HN -0.246 nan 8.300 nan 0.000 0.588 115 L N 0.466 121.815 121.223 0.209 0.000 2.315 115 L HA 0.446 4.777 4.340 -0.014 0.000 0.283 115 L C -2.572 174.369 176.870 0.118 0.000 1.089 115 L CA -2.038 52.876 54.840 0.122 0.000 0.833 115 L CB -0.815 41.294 42.059 0.082 0.000 1.170 115 L HN 0.237 nan 8.230 nan 0.000 0.442 116 P HA 0.025 nan 4.420 nan 0.000 0.252 116 P C -0.318 177.017 177.300 0.059 0.000 1.183 116 P CA 0.116 63.260 63.100 0.074 0.000 0.973 116 P CB 0.119 31.855 31.700 0.060 0.000 0.990 117 V N 3.160 123.109 119.914 0.058 0.000 2.732 117 V HA 0.223 4.335 4.120 -0.014 0.000 0.297 117 V C 1.621 177.740 176.094 0.042 0.000 1.060 117 V CA 0.251 62.577 62.300 0.043 0.000 1.038 117 V CB 0.804 32.647 31.823 0.032 0.000 1.003 117 V HN 0.582 nan 8.190 nan 0.000 0.481 118 A N 3.324 126.163 122.820 0.031 0.000 2.021 118 A HA -0.208 4.104 4.320 -0.014 0.000 0.206 118 A C 1.470 179.081 177.584 0.044 0.000 1.210 118 A CA 2.132 54.188 52.037 0.031 0.000 0.733 118 A CB -1.014 17.998 19.000 0.021 0.000 0.839 118 A HN 0.913 nan 8.150 nan 0.000 0.495 119 D N -1.068 119.357 120.400 0.042 0.000 2.400 119 D HA 0.209 4.840 4.640 -0.014 0.000 0.242 119 D C -0.256 176.119 176.300 0.124 0.000 1.077 119 D CA 0.457 54.497 54.000 0.067 0.000 0.943 119 D CB -0.234 40.597 40.800 0.052 0.000 0.882 119 D HN 0.109 nan 8.370 nan 0.000 0.529 120 V N 0.277 120.265 119.914 0.123 0.000 2.656 120 V HA 0.367 4.479 4.120 -0.014 0.000 0.307 120 V C -0.235 175.932 176.094 0.121 0.000 1.051 120 V CA -1.045 61.375 62.300 0.200 0.000 0.893 120 V CB 2.494 34.462 31.823 0.242 0.000 0.999 120 V HN -0.046 nan 8.190 nan 0.000 0.426 121 E N 3.762 124.022 120.200 0.100 0.000 2.248 121 E HA 0.584 4.926 4.350 -0.014 0.000 0.267 121 E C -1.481 175.131 176.600 0.019 0.000 0.877 121 E CA -0.800 55.630 56.400 0.049 0.000 0.759 121 E CB 2.074 31.794 29.700 0.035 0.000 1.182 121 E HN 0.678 nan 8.360 nan 0.000 0.418 122 I N 5.520 126.095 120.570 0.009 0.000 2.301 122 I HA 0.072 4.234 4.170 -0.014 0.000 0.292 122 I C 1.184 177.296 176.117 -0.008 0.000 1.046 122 I CA -0.500 60.790 61.300 -0.017 0.000 1.282 122 I CB 0.961 38.944 38.000 -0.029 0.000 1.409 122 I HN 0.607 nan 8.210 nan 0.000 0.484 123 M N 3.406 122.995 119.600 -0.019 0.000 2.630 123 M HA 0.011 4.483 4.480 -0.014 0.000 0.254 123 M C 0.577 176.876 176.300 -0.001 0.000 1.092 123 M CA 0.824 56.118 55.300 -0.010 0.000 1.087 123 M CB -1.030 31.559 32.600 -0.018 0.000 1.453 123 M HN 0.454 nan 8.290 nan 0.000 0.509 124 N N 1.326 120.024 118.700 -0.004 0.000 3.044 124 N HA 0.215 4.947 4.740 -0.014 0.000 0.254 124 N C -2.224 173.301 175.510 0.026 0.000 1.253 124 N CA -1.324 51.732 53.050 0.009 0.000 0.944 124 N CB 1.487 39.974 38.487 -0.001 0.000 1.217 124 N HN -0.022 nan 8.380 nan 0.000 0.498 125 P HA -0.009 nan 4.420 nan 0.000 0.203 125 P C 0.043 177.383 177.300 0.067 0.000 1.202 125 P CA 0.840 63.971 63.100 0.051 0.000 0.917 125 P CB 0.350 32.075 31.700 0.043 0.000 0.750 126 D N 0.208 120.643 120.400 0.059 0.000 2.948 126 D HA 0.045 4.677 4.640 -0.014 0.000 0.241 126 D C -0.074 176.276 176.300 0.084 0.000 1.198 126 D CA 0.166 54.208 54.000 0.069 0.000 0.926 126 D CB -0.700 40.132 40.800 0.052 0.000 1.151 126 D HN -0.004 nan 8.370 nan 0.000 0.441 127 L N 1.457 122.734 121.223 0.090 0.000 2.260 127 L HA 0.149 4.481 4.340 -0.014 0.000 0.289 127 L C -0.242 176.705 176.870 0.128 0.000 1.057 127 L CA -0.626 54.272 54.840 0.096 0.000 0.811 127 L CB 0.877 42.978 42.059 0.070 0.000 1.184 127 L HN 0.003 nan 8.230 nan 0.000 0.429 128 H N 5.123 124.216 119.070 0.038 0.000 2.878 128 H HA 0.226 4.774 4.556 -0.014 0.000 0.290 128 H C 0.627 175.978 175.328 0.038 0.000 1.065 128 H CA 0.067 56.136 56.048 0.034 0.000 1.477 128 H CB 0.678 30.454 29.762 0.023 0.000 1.484 128 H HN 0.605 nan 8.280 nan 0.000 0.504 129 I N 3.224 123.563 120.570 -0.385 0.000 2.810 129 I HA 0.314 4.476 4.170 -0.014 0.000 0.262 129 I C 0.924 176.798 176.117 -0.404 0.000 1.131 129 I CA 0.953 62.093 61.300 -0.267 0.000 1.453 129 I CB -0.893 37.044 38.000 -0.106 0.000 1.161 129 I HN 0.628 nan 8.210 nan 0.000 0.444 130 A N 0.369 122.814 122.820 -0.625 0.000 2.540 130 A HA 0.593 4.905 4.320 -0.014 0.000 0.291 130 A C -0.743 176.727 177.584 -0.191 0.000 1.083 130 A CA -0.205 51.615 52.037 -0.361 0.000 0.650 130 A CB 0.760 19.664 19.000 -0.161 0.000 1.292 130 A HN 0.129 nan 8.150 nan 0.000 0.435 131 T N -0.297 114.268 114.554 0.018 0.000 2.833 131 T HA 0.626 4.967 4.350 -0.014 0.000 0.297 131 T C -0.703 174.015 174.700 0.030 0.000 1.015 131 T CA -0.436 61.721 62.100 0.095 0.000 0.963 131 T CB 0.325 69.281 68.868 0.146 0.000 0.955 131 T HN 0.505 nan 8.240 nan 0.000 0.449 132 L N 2.458 123.689 121.223 0.013 0.000 2.421 132 L HA 0.804 5.136 4.340 -0.014 0.000 0.263 132 L C 0.477 177.348 176.870 0.002 0.000 1.122 132 L CA -0.119 54.719 54.840 -0.004 0.000 0.804 132 L CB 1.158 43.206 42.059 -0.019 0.000 1.150 132 L HN 0.812 nan 8.230 nan 0.000 0.457 133 E N -0.158 120.040 120.200 -0.003 0.000 2.440 133 E HA 0.405 4.746 4.350 -0.014 0.000 0.263 133 E C -1.302 175.295 176.600 -0.006 0.000 0.938 133 E CA -0.678 55.721 56.400 -0.002 0.000 0.831 133 E CB 1.008 30.708 29.700 0.000 0.000 1.456 133 E HN 0.392 nan 8.360 nan 0.000 0.427 134 E N 0.166 120.363 120.200 -0.005 0.000 2.384 134 E HA 0.311 4.653 4.350 -0.014 0.000 0.266 134 E C 0.683 177.278 176.600 -0.008 0.000 1.012 134 E CA 0.714 57.110 56.400 -0.007 0.000 0.901 134 E CB 0.307 30.004 29.700 -0.005 0.000 0.967 134 E HN 0.849 nan 8.360 nan 0.000 0.435 135 G N 2.042 110.836 108.800 -0.011 0.000 2.168 135 G HA2 -0.248 3.704 3.960 -0.014 0.000 0.263 135 G HA3 -0.248 3.704 3.960 -0.014 0.000 0.263 135 G C 0.556 175.447 174.900 -0.016 0.000 0.977 135 G CA 0.163 45.255 45.100 -0.012 0.000 0.659 135 G HN 0.815 nan 8.290 nan 0.000 0.533 136 G N -0.387 108.402 108.800 -0.018 0.000 2.319 136 G HA2 0.618 4.570 3.960 -0.014 0.000 0.308 136 G HA3 0.618 4.570 3.960 -0.014 0.000 0.308 136 G C -0.211 174.671 174.900 -0.030 0.000 1.117 136 G CA -0.201 44.885 45.100 -0.023 0.000 0.903 136 G HN 0.517 nan 8.290 nan 0.000 0.436 137 R N 2.121 122.599 120.500 -0.037 0.000 2.589 137 R HA 0.761 5.092 4.340 -0.014 0.000 0.293 137 R C -1.110 175.154 176.300 -0.060 0.000 0.963 137 R CA -0.819 55.253 56.100 -0.045 0.000 0.905 137 R CB 1.503 31.777 30.300 -0.042 0.000 1.144 137 R HN 0.563 nan 8.270 nan 0.000 0.459 138 L N 2.244 123.425 121.223 -0.070 0.000 2.543 138 L HA 0.613 4.944 4.340 -0.014 0.000 0.265 138 L C -2.188 174.623 176.870 -0.099 0.000 0.945 138 L CA -0.740 54.047 54.840 -0.088 0.000 0.869 138 L CB 2.314 44.319 42.059 -0.090 0.000 1.294 138 L HN 0.783 nan 8.230 nan 0.000 0.405 139 N N 5.427 124.062 118.700 -0.109 0.000 2.572 139 N HA 0.664 5.396 4.740 -0.014 0.000 0.287 139 N C -1.277 174.169 175.510 -0.106 0.000 1.136 139 N CA -0.562 52.428 53.050 -0.100 0.000 0.900 139 N CB 1.502 39.945 38.487 -0.073 0.000 1.484 139 N HN 0.847 nan 8.380 nan 0.000 0.526 140 M N 0.175 119.728 119.600 -0.079 0.000 2.667 140 M HA 0.656 5.128 4.480 -0.014 0.000 0.286 140 M C -1.340 174.997 176.300 0.063 0.000 1.270 140 M CA -0.484 54.797 55.300 -0.031 0.000 0.826 140 M CB 1.473 34.053 32.600 -0.034 0.000 1.743 140 M HN 0.379 nan 8.290 nan 0.000 0.460 141 E N 1.182 121.458 120.200 0.127 0.000 2.248 141 E HA 0.640 4.982 4.350 -0.014 0.000 0.267 141 E C -1.050 175.645 176.600 0.157 0.000 0.877 141 E CA -1.164 55.333 56.400 0.161 0.000 0.759 141 E CB 3.061 32.857 29.700 0.160 0.000 1.182 141 E HN 0.606 nan 8.360 nan 0.000 0.418 142 V N 0.294 120.304 119.914 0.160 0.000 2.340 142 V HA 0.437 4.548 4.120 -0.014 0.000 0.277 142 V C -0.130 175.998 176.094 0.057 0.000 1.017 142 V CA -1.072 61.290 62.300 0.104 0.000 0.820 142 V CB 0.958 32.842 31.823 0.100 0.000 1.028 142 V HN 0.679 nan 8.190 nan 0.000 0.436 143 R N 3.682 124.209 120.500 0.046 0.000 2.458 143 R HA 0.463 4.795 4.340 -0.014 0.000 0.303 143 R C -0.934 175.400 176.300 0.056 0.000 1.013 143 R CA -0.023 56.097 56.100 0.032 0.000 1.026 143 R CB 0.788 31.098 30.300 0.018 0.000 0.948 143 R HN 0.687 nan 8.270 nan 0.000 0.417 144 V N 5.213 125.172 119.914 0.075 0.000 2.417 144 V HA 0.302 4.414 4.120 -0.014 0.000 0.291 144 V C -0.378 175.876 176.094 0.267 0.000 1.024 144 V CA -0.685 61.736 62.300 0.200 0.000 0.861 144 V CB 1.698 33.702 31.823 0.302 0.000 0.985 144 V HN 0.850 nan 8.190 nan 0.000 0.436 145 D N 2.412 123.089 120.400 0.461 0.000 2.668 145 D HA 0.752 5.383 4.640 -0.014 0.000 0.249 145 D C -0.091 176.566 176.300 0.595 0.000 1.150 145 D CA -0.778 53.503 54.000 0.469 0.000 1.090 145 D CB 0.925 41.989 40.800 0.441 0.000 1.244 145 D HN 0.658 nan 8.370 nan 0.000 0.636 146 R N -0.601 119.938 120.500 0.065 0.000 2.850 146 R HA 0.699 5.030 4.340 -0.014 0.000 0.266 146 R C -0.204 175.646 176.300 -0.749 0.000 1.782 146 R CA -0.779 55.164 56.100 -0.261 0.000 1.310 146 R CB 0.818 31.150 30.300 0.054 0.000 1.337 146 R HN 0.388 nan 8.270 nan 0.000 0.546 147 G N 0.601 108.261 108.800 -1.900 0.000 2.940 147 G HA2 0.631 4.583 3.960 -0.014 0.000 0.164 147 G HA3 0.631 4.583 3.960 -0.014 0.000 0.164 147 G C -0.746 173.804 174.900 -0.583 0.000 1.326 147 G CA -0.357 44.066 45.100 -1.129 0.000 1.020 147 G HN 0.617 nan 8.290 nan 0.000 0.586 148 V N -2.803 116.983 119.914 -0.213 0.000 2.614 148 V HA 0.759 4.871 4.120 -0.014 0.000 0.281 148 V C 0.374 176.526 176.094 0.098 0.000 1.031 148 V CA 0.202 62.495 62.300 -0.012 0.000 0.899 148 V CB 0.200 32.008 31.823 -0.024 0.000 1.037 148 V HN 2.334 nan 8.190 nan 0.000 0.456 149 G N 3.459 112.372 108.800 0.189 0.000 2.545 149 G HA2 -0.033 3.919 3.960 -0.014 0.000 0.211 149 G HA3 -0.033 3.919 3.960 -0.014 0.000 0.211 149 G C -1.253 173.810 174.900 0.271 0.000 1.167 149 G CA 0.218 45.435 45.100 0.194 0.000 1.151 149 G HN 1.840 nan 8.290 nan 0.000 0.581 150 Y N 0.748 121.098 120.300 0.082 0.000 2.329 150 Y HA 0.628 5.176 4.550 -0.003 0.000 0.328 150 Y C -0.300 175.611 175.900 0.018 0.000 0.992 150 Y CA -0.846 57.280 58.100 0.043 0.000 1.151 150 Y CB 1.934 40.402 38.460 0.013 0.000 1.150 150 Y HN 0.590 nan 8.280 nan 0.000 0.450 151 V N 8.654 128.318 119.914 -0.417 0.000 2.384 151 V HA 0.443 4.555 4.120 -0.014 0.000 0.287 151 V C -2.336 173.391 176.094 -0.612 0.000 1.020 151 V CA -2.336 59.722 62.300 -0.404 0.000 0.850 151 V CB 1.414 33.039 31.823 -0.330 0.000 0.987 151 V HN 0.688 nan 8.190 nan 0.000 0.436 152 P HA 0.148 nan 4.420 nan 0.000 0.268 152 P C 0.671 177.853 177.300 -0.197 0.000 1.205 152 P CA 0.161 63.113 63.100 -0.248 0.000 0.771 152 P CB 0.964 32.620 31.700 -0.073 0.000 0.858 153 A N 3.773 126.586 122.820 -0.012 0.000 1.851 153 A HA -0.257 4.055 4.320 -0.014 0.000 0.216 153 A C 1.876 179.606 177.584 0.242 0.000 1.195 153 A CA 1.760 53.921 52.037 0.207 0.000 0.622 153 A CB -1.375 17.689 19.000 0.105 0.000 0.831 153 A HN 0.628 nan 8.150 nan 0.000 0.444 154 E N -0.711 119.559 120.200 0.116 0.000 2.114 154 E HA -0.290 4.052 4.350 -0.014 0.000 0.199 154 E C 2.074 178.738 176.600 0.107 0.000 1.008 154 E CA 1.573 58.032 56.400 0.099 0.000 0.810 154 E CB -0.171 29.569 29.700 0.068 0.000 0.739 154 E HN 0.467 nan 8.360 nan 0.000 0.456 155 K N 0.352 120.787 120.400 0.059 0.000 2.127 155 K HA -0.215 4.097 4.320 -0.014 0.000 0.208 155 K C 1.790 178.447 176.600 0.094 0.000 1.047 155 K CA 2.178 58.473 56.287 0.014 0.000 0.927 155 K CB -0.197 32.240 32.500 -0.105 0.000 0.716 155 K HN 0.602 nan 8.250 nan 0.000 0.450 156 H N -5.077 113.996 119.070 0.006 0.000 2.800 156 H HA 0.315 4.864 4.556 -0.012 0.000 0.257 156 H C 0.795 176.131 175.328 0.013 0.000 0.967 156 H CA -0.077 55.979 56.048 0.013 0.000 1.192 156 H CB 0.058 29.833 29.762 0.022 0.000 1.441 156 H HN 0.106 nan 8.280 nan 0.000 0.461 157 G N 3.896 112.786 108.800 0.149 0.000 2.325 157 G HA2 -0.256 3.696 3.960 -0.014 0.000 0.274 157 G HA3 -0.256 3.696 3.960 -0.014 0.000 0.274 157 G C 0.035 174.866 174.900 -0.114 0.000 0.921 157 G CA 0.303 45.395 45.100 -0.012 0.000 1.340 157 G HN 0.336 nan 8.290 nan 0.000 0.447 158 I N 0.506 120.910 120.570 -0.277 0.000 3.094 158 I HA 0.058 4.220 4.170 -0.014 0.000 0.291 158 I C 1.354 177.413 176.117 -0.098 0.000 1.250 158 I CA 0.985 62.163 61.300 -0.204 0.000 1.401 158 I CB 0.417 38.277 38.000 -0.233 0.000 1.343 158 I HN 0.692 nan 8.210 nan 0.000 0.599 159 K N 1.684 122.040 120.400 -0.074 0.000 3.239 159 K HA 0.322 4.634 4.320 -0.014 0.000 0.204 159 K C -0.475 176.084 176.600 -0.068 0.000 1.126 159 K CA -0.492 55.762 56.287 -0.056 0.000 0.948 159 K CB 0.342 32.819 32.500 -0.039 0.000 0.818 159 K HN 0.348 nan 8.250 nan 0.000 0.480 160 D N 1.697 122.049 120.400 -0.081 0.000 1.971 160 D HA -0.124 4.508 4.640 -0.014 0.000 0.253 160 D C 0.510 176.716 176.300 -0.156 0.000 1.019 160 D CA 0.963 54.901 54.000 -0.104 0.000 0.947 160 D CB 0.115 40.855 40.800 -0.099 0.000 1.256 160 D HN 0.140 nan 8.370 nan 0.000 0.493 161 R N 0.156 120.494 120.500 -0.270 0.000 2.577 161 R HA 0.280 4.612 4.340 -0.014 0.000 0.269 161 R C 0.925 177.084 176.300 -0.236 0.000 1.084 161 R CA -0.037 55.825 56.100 -0.396 0.000 1.163 161 R CB 0.256 29.948 30.300 -1.013 0.000 1.100 161 R HN 0.324 nan 8.270 nan 0.000 0.547 162 I N 1.134 121.600 120.570 -0.172 0.000 2.676 162 I HA -0.156 4.006 4.170 -0.014 0.000 0.259 162 I C 0.331 176.449 176.117 0.002 0.000 1.194 162 I CA 1.455 62.717 61.300 -0.063 0.000 1.473 162 I CB 0.036 38.014 38.000 -0.036 0.000 1.096 162 I HN 0.660 nan 8.210 nan 0.000 0.443 163 N N 0.731 119.453 118.700 0.036 0.000 2.254 163 N HA 0.196 4.928 4.740 -0.014 0.000 0.190 163 N C 0.720 176.373 175.510 0.238 0.000 1.107 163 N CA 0.042 53.193 53.050 0.168 0.000 0.869 163 N CB 0.328 38.987 38.487 0.286 0.000 0.983 163 N HN 0.228 nan 8.380 nan 0.000 0.487 164 A N 1.846 124.790 122.820 0.206 0.000 2.577 164 A HA 0.191 4.503 4.320 -0.014 0.000 0.233 164 A C 0.272 177.930 177.584 0.123 0.000 1.076 164 A CA 0.295 52.469 52.037 0.227 0.000 0.767 164 A CB -0.179 18.861 19.000 0.066 0.000 1.017 164 A HN 0.370 nan 8.150 nan 0.000 0.511 165 I N -1.057 119.569 120.570 0.092 0.000 2.466 165 I HA 0.575 4.737 4.170 -0.014 0.000 0.289 165 I C -2.867 173.254 176.117 0.007 0.000 1.026 165 I CA -2.683 58.642 61.300 0.041 0.000 1.078 165 I CB 2.019 40.029 38.000 0.016 0.000 1.249 165 I HN 0.250 nan 8.210 nan 0.000 0.429 166 P HA 0.183 nan 4.420 nan 0.000 0.268 166 P C -0.821 176.475 177.300 -0.007 0.000 1.208 166 P CA -0.155 62.928 63.100 -0.029 0.000 0.777 166 P CB 0.898 32.596 31.700 -0.002 0.000 0.875 167 V N 2.095 122.012 119.914 0.005 0.000 2.656 167 V HA 0.213 4.325 4.120 -0.014 0.000 0.307 167 V C -0.237 175.872 176.094 0.026 0.000 1.051 167 V CA -0.768 61.533 62.300 0.002 0.000 0.893 167 V CB 1.948 33.758 31.823 -0.020 0.000 0.999 167 V HN 0.458 nan 8.190 nan 0.000 0.426 168 D N 3.311 123.693 120.400 -0.029 0.000 2.417 168 D HA 0.264 4.896 4.640 -0.014 0.000 0.250 168 D C 0.380 176.519 176.300 -0.269 0.000 1.166 168 D CA 0.265 54.176 54.000 -0.148 0.000 0.881 168 D CB 1.639 42.389 40.800 -0.085 0.000 1.164 168 D HN 0.756 nan 8.370 nan 0.000 0.467 169 A N 2.659 125.222 122.820 -0.427 0.000 2.410 169 A HA 0.295 4.607 4.320 -0.014 0.000 0.292 169 A C 0.452 177.743 177.584 -0.488 0.000 1.232 169 A CA -0.643 51.113 52.037 -0.468 0.000 0.893 169 A CB -0.143 18.674 19.000 -0.305 0.000 1.131 169 A HN 0.397 nan 8.150 nan 0.000 0.530 170 V N 0.847 120.539 119.914 -0.370 0.000 2.192 170 V HA 0.399 4.510 4.120 -0.014 0.000 0.264 170 V C -0.072 175.930 176.094 -0.152 0.000 1.155 170 V CA -0.178 62.076 62.300 -0.077 0.000 1.005 170 V CB -0.971 30.874 31.823 0.036 0.000 1.201 170 V HN 0.633 nan 8.190 nan 0.000 0.468 171 F N 1.247 121.233 119.950 0.060 0.000 2.765 171 F HA 0.310 4.829 4.527 -0.014 0.000 0.302 171 F C 1.651 177.478 175.800 0.046 0.000 1.111 171 F CA 0.234 58.259 58.000 0.041 0.000 1.359 171 F CB 0.356 39.374 39.000 0.030 0.000 1.097 171 F HN 0.498 nan 8.300 nan 0.000 0.577 172 S N 1.164 116.993 115.700 0.215 0.000 2.404 172 S HA 0.232 4.693 4.470 -0.014 0.000 0.309 172 S C -1.504 173.166 174.600 0.117 0.000 1.076 172 S CA -1.536 56.756 58.200 0.154 0.000 1.095 172 S CB 0.626 63.908 63.200 0.136 0.000 0.972 172 S HN -0.099 nan 8.310 nan 0.000 0.484 173 P HA -0.092 nan 4.420 nan 0.000 0.217 173 P C -0.038 177.321 177.300 0.097 0.000 1.148 173 P CA 0.664 63.813 63.100 0.082 0.000 0.828 173 P CB 0.055 31.795 31.700 0.067 0.000 0.783 174 V N 1.094 121.075 119.914 0.111 0.000 2.555 174 V HA 0.058 4.170 4.120 -0.014 0.000 0.286 174 V C 1.757 177.932 176.094 0.134 0.000 1.044 174 V CA 0.107 62.491 62.300 0.141 0.000 1.026 174 V CB 1.089 32.999 31.823 0.146 0.000 0.981 174 V HN 0.020 nan 8.190 nan 0.000 0.480 175 R N 3.269 123.874 120.500 0.173 0.000 2.112 175 R HA 0.146 4.478 4.340 -0.014 0.000 0.216 175 R C 0.696 177.035 176.300 0.065 0.000 1.080 175 R CA 0.647 56.819 56.100 0.121 0.000 0.996 175 R CB 0.079 30.476 30.300 0.161 0.000 0.902 175 R HN 0.861 nan 8.270 nan 0.000 0.449 176 R N -1.636 118.942 120.500 0.130 0.000 2.664 176 R HA 0.424 4.756 4.340 -0.014 0.000 0.266 176 R C -1.638 174.767 176.300 0.175 0.000 1.046 176 R CA -0.685 55.437 56.100 0.036 0.000 0.885 176 R CB 1.404 31.570 30.300 -0.223 0.000 1.254 176 R HN -0.209 nan 8.270 nan 0.000 0.465 177 V N 1.621 121.614 119.914 0.132 0.000 2.380 177 V HA 0.712 4.823 4.120 -0.014 0.000 0.286 177 V C -0.390 175.834 176.094 0.217 0.000 1.015 177 V CA -0.349 62.075 62.300 0.206 0.000 0.834 177 V CB 1.192 33.101 31.823 0.144 0.000 1.009 177 V HN 0.948 nan 8.190 nan 0.000 0.428 178 A N 5.702 128.701 122.820 0.298 0.000 2.320 178 A HA 1.053 5.364 4.320 -0.014 0.000 0.334 178 A C -0.851 176.999 177.584 0.444 0.000 1.147 178 A CA -0.520 51.705 52.037 0.314 0.000 0.820 178 A CB 1.204 20.336 19.000 0.220 0.000 1.218 178 A HN 1.239 nan 8.150 nan 0.000 0.482 179 F N -0.749 119.264 119.950 0.106 0.000 2.665 179 F HA 0.727 5.243 4.527 -0.018 0.000 0.308 179 F C -1.062 174.785 175.800 0.077 0.000 1.112 179 F CA -0.791 57.272 58.000 0.106 0.000 0.972 179 F CB 1.199 40.260 39.000 0.102 0.000 1.295 179 F HN 0.555 nan 8.300 nan 0.000 0.440 180 Q N 1.903 121.589 119.800 -0.189 0.000 2.416 180 Q HA 0.665 4.997 4.340 -0.014 0.000 0.281 180 Q C -1.422 174.520 176.000 -0.097 0.000 1.067 180 Q CA -1.353 54.284 55.803 -0.276 0.000 0.809 180 Q CB 3.482 32.144 28.738 -0.127 0.000 1.418 180 Q HN 0.667 nan 8.270 nan 0.000 0.411 181 V N 0.176 120.031 119.914 -0.099 0.000 2.326 181 V HA 0.179 4.291 4.120 -0.014 0.000 0.254 181 V C -0.016 176.080 176.094 0.003 0.000 1.022 181 V CA -0.797 61.507 62.300 0.006 0.000 1.074 181 V CB -0.346 31.503 31.823 0.042 0.000 1.305 181 V HN 0.748 nan 8.190 nan 0.000 0.506 182 E N 0.710 120.911 120.200 0.003 0.000 2.422 182 E HA 0.160 4.502 4.350 -0.014 0.000 0.260 182 E C -1.006 175.605 176.600 0.018 0.000 1.108 182 E CA -0.520 55.883 56.400 0.004 0.000 0.943 182 E CB 0.721 30.424 29.700 0.004 0.000 0.961 182 E HN 0.524 nan 8.360 nan 0.000 0.443 183 D N 1.092 121.500 120.400 0.014 0.000 2.255 183 D HA 0.190 4.822 4.640 -0.014 0.000 0.249 183 D C -0.269 176.043 176.300 0.019 0.000 1.078 183 D CA -0.131 53.880 54.000 0.019 0.000 0.896 183 D CB 1.736 42.545 40.800 0.014 0.000 1.194 183 D HN 0.406 nan 8.370 nan 0.000 0.429 184 T N 0.073 114.640 114.554 0.022 0.000 2.901 184 T HA 0.479 4.821 4.350 -0.014 0.000 0.293 184 T C -1.114 173.596 174.700 0.016 0.000 1.084 184 T CA -0.934 61.177 62.100 0.019 0.000 1.008 184 T CB 1.806 70.688 68.868 0.024 0.000 1.170 184 T HN 0.411 nan 8.240 nan 0.000 0.509 185 R N 3.439 123.947 120.500 0.012 0.000 2.513 185 R HA 0.658 4.990 4.340 -0.014 0.000 0.301 185 R C -1.853 174.451 176.300 0.008 0.000 0.968 185 R CA -0.706 55.400 56.100 0.009 0.000 0.872 185 R CB 0.955 31.259 30.300 0.007 0.000 1.177 185 R HN 0.593 nan 8.270 nan 0.000 0.444 186 L N 5.860 127.087 121.223 0.006 0.000 2.529 186 L HA 0.386 4.718 4.340 -0.014 0.000 0.258 186 L C 0.211 177.082 176.870 0.001 0.000 1.032 186 L CA 0.258 55.101 54.840 0.004 0.000 0.899 186 L CB 1.372 43.434 42.059 0.005 0.000 1.174 186 L HN 1.123 nan 8.230 nan 0.000 0.458 187 G N 2.178 110.979 108.800 0.001 0.000 2.509 187 G HA2 -0.368 3.584 3.960 -0.014 0.000 0.259 187 G HA3 -0.368 3.584 3.960 -0.014 0.000 0.259 187 G C 0.588 175.488 174.900 -0.000 0.000 1.169 187 G CA 0.483 45.583 45.100 -0.000 0.000 0.953 187 G HN 0.716 nan 8.290 nan 0.000 0.563 188 Q N 0.552 120.351 119.800 -0.001 0.000 2.062 188 Q HA -0.175 4.157 4.340 -0.014 0.000 0.209 188 Q C 1.563 177.562 176.000 -0.000 0.000 0.996 188 Q CA 1.885 57.688 55.803 -0.001 0.000 0.859 188 Q CB -0.355 28.382 28.738 -0.002 0.000 0.920 188 Q HN 0.898 nan 8.270 nan 0.000 0.415 189 R N 0.502 121.001 120.500 -0.001 0.000 2.486 189 R HA 0.315 4.647 4.340 -0.014 0.000 0.286 189 R C -0.255 176.047 176.300 0.003 0.000 0.999 189 R CA -0.056 56.045 56.100 0.001 0.000 0.993 189 R CB 1.309 31.609 30.300 -0.001 0.000 1.084 189 R HN -0.031 nan 8.270 nan 0.000 0.487 190 T N -0.071 114.486 114.554 0.006 0.000 3.004 190 T HA -0.023 4.319 4.350 -0.014 0.000 0.266 190 T C 0.231 174.939 174.700 0.013 0.000 0.986 190 T CA 0.028 62.133 62.100 0.008 0.000 0.902 190 T CB 0.088 68.961 68.868 0.008 0.000 1.118 190 T HN 0.732 nan 8.240 nan 0.000 0.522 191 D N 2.531 122.940 120.400 0.013 0.000 2.826 191 D HA 0.022 4.654 4.640 -0.014 0.000 0.247 191 D C -0.012 176.304 176.300 0.026 0.000 1.238 191 D CA 0.054 54.066 54.000 0.020 0.000 0.894 191 D CB -0.355 40.457 40.800 0.019 0.000 1.100 191 D HN 0.370 nan 8.370 nan 0.000 0.453 192 L N 0.572 121.810 121.223 0.025 0.000 2.317 192 L HA 0.338 4.669 4.340 -0.014 0.000 0.281 192 L C 0.152 177.048 176.870 0.043 0.000 1.024 192 L CA -1.078 53.781 54.840 0.032 0.000 0.810 192 L CB 1.480 43.552 42.059 0.021 0.000 1.240 192 L HN -0.236 nan 8.230 nan 0.000 0.427 193 D N 1.421 121.859 120.400 0.062 0.000 2.383 193 D HA 0.208 4.840 4.640 -0.014 0.000 0.248 193 D C 0.117 176.461 176.300 0.073 0.000 1.170 193 D CA -0.138 53.905 54.000 0.072 0.000 0.977 193 D CB 0.949 41.809 40.800 0.101 0.000 1.120 193 D HN 0.340 nan 8.370 nan 0.000 0.481 194 K N 1.434 121.879 120.400 0.074 0.000 3.253 194 K HA 0.183 4.495 4.320 -0.014 0.000 0.174 194 K C -0.840 175.820 176.600 0.101 0.000 1.071 194 K CA -0.657 55.677 56.287 0.078 0.000 0.836 194 K CB 0.151 32.684 32.500 0.053 0.000 0.922 194 K HN 0.283 nan 8.250 nan 0.000 0.565 195 L N 2.347 123.651 121.223 0.136 0.000 2.776 195 L HA -0.027 4.305 4.340 -0.014 0.000 0.283 195 L C -0.606 176.379 176.870 0.191 0.000 1.194 195 L CA 1.583 56.531 54.840 0.180 0.000 0.947 195 L CB 0.352 42.535 42.059 0.206 0.000 1.255 195 L HN 0.443 nan 8.230 nan 0.000 0.481 196 T N 7.320 121.990 114.554 0.193 0.000 2.890 196 T HA 0.567 4.909 4.350 -0.014 0.000 0.295 196 T C -0.914 173.937 174.700 0.251 0.000 0.993 196 T CA -0.759 61.453 62.100 0.186 0.000 0.979 196 T CB 0.253 69.183 68.868 0.103 0.000 0.967 196 T HN 0.769 nan 8.240 nan 0.000 0.441 197 L N 3.298 124.705 121.223 0.307 0.000 2.356 197 L HA 0.804 5.136 4.340 -0.014 0.000 0.277 197 L C -0.525 176.533 176.870 0.314 0.000 0.996 197 L CA -1.092 53.965 54.840 0.362 0.000 0.822 197 L CB 1.736 44.024 42.059 0.382 0.000 1.256 197 L HN 0.493 nan 8.230 nan 0.000 0.413 198 R N 4.245 124.934 120.500 0.315 0.000 2.486 198 R HA 0.784 5.116 4.340 -0.014 0.000 0.286 198 R C -0.929 175.636 176.300 0.442 0.000 0.999 198 R CA -0.580 55.706 56.100 0.310 0.000 0.993 198 R CB 2.159 32.784 30.300 0.543 0.000 1.084 198 R HN 0.676 nan 8.270 nan 0.000 0.487 199 I N 1.016 121.809 120.570 0.371 0.000 2.569 199 I HA 0.270 4.432 4.170 -0.014 0.000 0.290 199 I C -0.690 175.640 176.117 0.356 0.000 1.088 199 I CA -0.608 60.949 61.300 0.428 0.000 1.047 199 I CB 2.050 40.276 38.000 0.376 0.000 1.237 199 I HN 0.395 nan 8.210 nan 0.000 0.421 200 W N 4.846 126.217 121.300 0.118 0.000 2.335 200 W HA 0.463 5.121 4.660 -0.003 0.000 0.307 200 W C -0.612 175.947 176.519 0.067 0.000 1.117 200 W CA -0.311 57.075 57.345 0.068 0.000 1.228 200 W CB 2.248 31.714 29.460 0.010 0.000 1.240 200 W HN 0.360 nan 8.180 nan 0.000 0.468 201 T N 2.353 117.005 114.554 0.162 0.000 2.928 201 T HA -0.010 4.332 4.350 -0.014 0.000 0.296 201 T C 0.837 175.587 174.700 0.083 0.000 1.000 201 T CA -0.592 61.584 62.100 0.126 0.000 0.989 201 T CB 1.530 70.459 68.868 0.103 0.000 1.005 201 T HN 0.447 nan 8.240 nan 0.000 0.442 202 D N 1.886 122.336 120.400 0.083 0.000 2.280 202 D HA -0.069 4.563 4.640 -0.014 0.000 0.206 202 D C 1.575 177.896 176.300 0.035 0.000 0.988 202 D CA 1.675 55.709 54.000 0.057 0.000 0.886 202 D CB -0.240 40.589 40.800 0.047 0.000 0.914 202 D HN 1.003 nan 8.370 nan 0.000 0.473 203 G N -1.240 107.580 108.800 0.033 0.000 2.229 203 G HA2 -0.292 3.660 3.960 -0.014 0.000 0.189 203 G HA3 -0.292 3.660 3.960 -0.014 0.000 0.189 203 G C 1.027 175.935 174.900 0.014 0.000 1.000 203 G CA 0.761 45.874 45.100 0.021 0.000 0.663 203 G HN 0.465 nan 8.290 nan 0.000 0.493 204 S N -0.638 115.070 115.700 0.013 0.000 2.351 204 S HA 0.153 4.615 4.470 -0.014 0.000 0.220 204 S C 1.317 175.920 174.600 0.004 0.000 1.035 204 S CA 2.349 60.547 58.200 -0.003 0.000 1.031 204 S CB -0.301 62.896 63.200 -0.004 0.000 0.928 204 S HN 1.678 nan 8.310 nan 0.000 0.433 205 V N -0.139 119.789 119.914 0.023 0.000 2.604 205 V HA 0.606 4.718 4.120 -0.014 0.000 0.305 205 V C -0.070 176.053 176.094 0.048 0.000 1.043 205 V CA -0.919 61.400 62.300 0.030 0.000 0.888 205 V CB 1.086 32.930 31.823 0.035 0.000 0.995 205 V HN 0.134 nan 8.190 nan 0.000 0.429 206 T N 6.302 120.885 114.554 0.049 0.000 2.940 206 T HA 0.188 4.530 4.350 -0.014 0.000 0.309 206 T C -1.549 173.214 174.700 0.105 0.000 1.056 206 T CA 0.055 62.194 62.100 0.066 0.000 1.137 206 T CB 1.226 70.131 68.868 0.063 0.000 0.976 206 T HN 0.724 nan 8.240 nan 0.000 0.547 207 P HA -0.127 nan 4.420 nan 0.000 0.215 207 P C 1.617 179.109 177.300 0.321 0.000 1.163 207 P CA 0.516 63.755 63.100 0.232 0.000 0.894 207 P CB 0.052 31.878 31.700 0.209 0.000 0.791 208 L N -0.061 121.378 121.223 0.361 0.000 2.131 208 L HA -0.144 4.188 4.340 -0.014 0.000 0.210 208 L C 2.042 178.941 176.870 0.048 0.000 1.092 208 L CA 1.849 56.820 54.840 0.219 0.000 0.759 208 L CB -1.386 40.844 42.059 0.285 0.000 0.903 208 L HN -0.025 nan 8.230 nan 0.000 0.435 209 E N -0.653 119.591 120.200 0.072 0.000 2.051 209 E HA -0.222 4.120 4.350 -0.014 0.000 0.192 209 E C 2.173 178.787 176.600 0.022 0.000 0.991 209 E CA 1.166 57.589 56.400 0.037 0.000 0.799 209 E CB -0.210 29.515 29.700 0.042 0.000 0.748 209 E HN 0.641 nan 8.360 nan 0.000 0.449 210 A N 1.123 123.971 122.820 0.046 0.000 1.908 210 A HA -0.204 4.108 4.320 -0.014 0.000 0.218 210 A C 2.110 179.697 177.584 0.005 0.000 1.181 210 A CA 1.096 53.158 52.037 0.042 0.000 0.627 210 A CB -0.655 18.395 19.000 0.084 0.000 0.818 210 A HN 0.219 nan 8.150 nan 0.000 0.445 211 L N 0.832 122.032 121.223 -0.038 0.000 1.951 211 L HA -0.290 4.042 4.340 -0.014 0.000 0.222 211 L C 2.077 178.884 176.870 -0.104 0.000 1.078 211 L CA 2.641 57.401 54.840 -0.132 0.000 0.778 211 L CB -1.113 40.721 42.059 -0.374 0.000 0.893 211 L HN 0.558 nan 8.230 nan 0.000 0.436 212 N N -1.313 117.328 118.700 -0.098 0.000 2.069 212 N HA -0.343 4.388 4.740 -0.014 0.000 0.196 212 N C 1.827 177.310 175.510 -0.046 0.000 1.024 212 N CA 1.611 54.617 53.050 -0.074 0.000 0.869 212 N CB -0.220 38.239 38.487 -0.047 0.000 1.035 212 N HN 0.487 nan 8.380 nan 0.000 0.434 213 Q N 0.942 120.727 119.800 -0.025 0.000 2.061 213 Q HA -0.144 4.188 4.340 -0.014 0.000 0.204 213 Q C 2.042 178.038 176.000 -0.007 0.000 0.984 213 Q CA 1.834 57.632 55.803 -0.008 0.000 0.846 213 Q CB -0.190 28.552 28.738 0.006 0.000 0.902 213 Q HN 0.391 nan 8.270 nan 0.000 0.421 214 A N 0.159 122.972 122.820 -0.013 0.000 1.837 214 A HA -0.249 4.062 4.320 -0.014 0.000 0.216 214 A C 2.265 179.836 177.584 -0.021 0.000 1.210 214 A CA 2.766 54.795 52.037 -0.013 0.000 0.632 214 A CB -1.772 17.216 19.000 -0.020 0.000 0.843 214 A HN 0.659 nan 8.150 nan 0.000 0.448 215 V N -1.065 118.820 119.914 -0.048 0.000 2.428 215 V HA -0.336 3.776 4.120 -0.014 0.000 0.255 215 V C 2.221 178.298 176.094 -0.028 0.000 1.080 215 V CA 3.141 65.409 62.300 -0.053 0.000 1.083 215 V CB -1.224 30.542 31.823 -0.094 0.000 0.665 215 V HN 0.680 nan 8.190 nan 0.000 0.461 216 E N 1.570 121.756 120.200 -0.022 0.000 2.012 216 E HA -0.206 4.135 4.350 -0.014 0.000 0.197 216 E C 1.928 178.543 176.600 0.026 0.000 1.007 216 E CA 2.534 58.929 56.400 -0.008 0.000 0.816 216 E CB -0.744 28.950 29.700 -0.010 0.000 0.762 216 E HN 0.661 nan 8.360 nan 0.000 0.451 217 I N 0.260 120.861 120.570 0.051 0.000 2.236 217 I HA -0.275 3.886 4.170 -0.014 0.000 0.249 217 I C 2.451 178.689 176.117 0.203 0.000 1.102 217 I CA 1.096 62.476 61.300 0.134 0.000 1.365 217 I CB -0.435 37.640 38.000 0.125 0.000 1.051 217 I HN 0.238 nan 8.210 nan 0.000 0.420 218 L N 0.621 121.900 121.223 0.092 0.000 2.217 218 L HA -0.121 4.211 4.340 -0.014 0.000 0.211 218 L C 2.516 179.449 176.870 0.105 0.000 1.107 218 L CA 1.593 56.476 54.840 0.072 0.000 0.783 218 L CB -0.641 41.419 42.059 0.001 0.000 0.919 218 L HN 0.104 nan 8.230 nan 0.000 0.442 219 R N -0.231 120.307 120.500 0.063 0.000 2.066 219 R HA -0.119 4.213 4.340 -0.014 0.000 0.224 219 R C 2.056 178.373 176.300 0.027 0.000 1.122 219 R CA 1.255 57.376 56.100 0.035 0.000 0.974 219 R CB -0.336 29.961 30.300 -0.004 0.000 0.871 219 R HN 0.511 nan 8.270 nan 0.000 0.435 220 E N -0.367 119.832 120.200 -0.002 0.000 2.455 220 E HA -0.212 4.129 4.350 -0.014 0.000 0.202 220 E C 1.120 177.573 176.600 -0.245 0.000 1.045 220 E CA 0.798 57.129 56.400 -0.116 0.000 0.872 220 E CB 0.021 29.652 29.700 -0.114 0.000 0.792 220 E HN 0.451 nan 8.360 nan 0.000 0.542 221 H N -0.576 118.464 119.070 -0.051 0.000 2.547 221 H HA 0.098 4.647 4.556 -0.013 0.000 0.272 221 H C 1.953 177.449 175.328 0.280 0.000 0.971 221 H CA 0.345 56.484 56.048 0.153 0.000 1.245 221 H CB 0.472 30.409 29.762 0.291 0.000 1.440 221 H HN 0.236 nan 8.280 nan 0.000 0.540 222 L N -0.028 121.357 121.223 0.269 0.000 2.376 222 L HA -0.090 4.242 4.340 -0.014 0.000 0.219 222 L C 2.495 179.531 176.870 0.276 0.000 1.133 222 L CA 0.820 55.827 54.840 0.279 0.000 0.816 222 L CB -0.093 42.015 42.059 0.083 0.000 0.933 222 L HN 0.152 nan 8.230 nan 0.000 0.449 223 T N -1.407 113.198 114.554 0.086 0.000 2.995 223 T HA -0.169 4.172 4.350 -0.014 0.000 0.269 223 T C 1.654 176.408 174.700 0.090 0.000 1.091 223 T CA 0.794 62.911 62.100 0.028 0.000 1.128 223 T CB -0.176 68.625 68.868 -0.113 0.000 0.891 223 T HN 0.233 nan 8.240 nan 0.000 0.492 224 Y N 0.496 120.861 120.300 0.108 0.000 2.446 224 Y HA 0.037 4.579 4.550 -0.014 0.000 0.287 224 Y C 0.468 176.310 175.900 -0.096 0.000 1.159 224 Y CA 0.363 58.439 58.100 -0.041 0.000 1.297 224 Y CB -0.666 37.709 38.460 -0.142 0.000 0.974 224 Y HN 0.277 nan 8.280 nan 0.000 0.557 225 F N -0.285 119.750 119.950 0.142 0.000 2.467 225 F HA 0.241 4.759 4.527 -0.015 0.000 0.349 225 F C 1.069 176.900 175.800 0.050 0.000 1.182 225 F CA -0.285 57.767 58.000 0.086 0.000 1.279 225 F CB 0.102 39.143 39.000 0.070 0.000 1.626 225 F HN -0.061 nan 8.300 nan 0.000 0.596 226 S N -1.038 114.756 115.700 0.157 0.000 2.918 226 S HA 0.190 4.652 4.470 -0.014 0.000 0.264 226 S C 0.201 174.839 174.600 0.063 0.000 1.078 226 S CA -0.322 57.938 58.200 0.100 0.000 0.918 226 S CB 0.234 63.475 63.200 0.069 0.000 0.882 226 S HN 0.227 nan 8.310 nan 0.000 0.466 227 N N 3.798 122.526 118.700 0.046 0.000 2.699 227 N HA 0.501 5.232 4.740 -0.014 0.000 0.232 227 N C -3.014 172.511 175.510 0.025 0.000 1.027 227 N CA -1.076 51.992 53.050 0.030 0.000 0.920 227 N CB 0.788 39.287 38.487 0.019 0.000 1.148 227 N HN 0.324 nan 8.380 nan 0.000 0.509 228 P HA -0.006 nan 4.420 nan 0.000 0.260 228 P C -0.081 177.228 177.300 0.015 0.000 1.185 228 P CA 0.346 63.462 63.100 0.027 0.000 0.763 228 P CB 0.696 32.414 31.700 0.030 0.000 0.776 229 Q N 0.000 119.806 119.800 0.009 0.000 2.315 229 Q HA 0.000 4.332 4.340 -0.014 0.000 0.214 229 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 229 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481