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 1iw7_1_K 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 L N 0.262 121.480 121.223 -0.007 0.000 2.084 2 L HA -0.006 4.334 4.340 0.000 0.000 0.202 2 L C 1.559 178.424 176.870 -0.008 0.000 1.074 2 L CA 1.796 56.632 54.840 -0.007 0.000 0.757 2 L CB -0.157 41.899 42.059 -0.006 0.000 0.918 2 L HN 0.924 nan 8.230 nan 0.000 0.444 3 D N -1.085 119.309 120.400 -0.010 0.000 2.648 3 D HA -0.058 4.582 4.640 0.000 0.000 0.261 3 D C 2.066 178.357 176.300 -0.016 0.000 1.261 3 D CA 1.041 55.034 54.000 -0.012 0.000 1.011 3 D CB 0.217 41.010 40.800 -0.011 0.000 1.092 3 D HN -0.113 nan 8.370 nan 0.000 0.417 4 S N -0.717 114.971 115.700 -0.019 0.000 2.425 4 S HA 0.028 4.498 4.470 0.000 0.000 0.225 4 S C 1.702 176.285 174.600 -0.028 0.000 1.024 4 S CA 0.553 58.738 58.200 -0.026 0.000 0.951 4 S CB 0.064 63.246 63.200 -0.029 0.000 0.796 4 S HN 0.107 nan 8.310 nan 0.000 0.498 5 K N 1.373 121.759 120.400 -0.024 0.000 2.098 5 K HA 0.180 4.500 4.320 0.000 0.000 0.203 5 K C 1.794 178.383 176.600 -0.018 0.000 1.051 5 K CA 0.532 56.805 56.287 -0.023 0.000 0.957 5 K CB -0.417 32.071 32.500 -0.020 0.000 0.738 5 K HN 0.134 nan 8.250 nan 0.000 0.447 6 L N 1.655 122.870 121.223 -0.013 0.000 2.265 6 L HA -0.029 4.311 4.340 0.000 0.000 0.215 6 L C 1.491 178.356 176.870 -0.007 0.000 1.117 6 L CA 1.667 56.502 54.840 -0.008 0.000 0.782 6 L CB -0.427 41.628 42.059 -0.006 0.000 0.914 6 L HN 0.106 nan 8.230 nan 0.000 0.441 7 K N 0.077 120.469 120.400 -0.012 0.000 2.611 7 K HA 0.107 4.427 4.320 0.000 0.000 0.193 7 K C 0.578 177.169 176.600 -0.015 0.000 1.026 7 K CA 0.267 56.547 56.287 -0.013 0.000 1.063 7 K CB -0.197 32.292 32.500 -0.019 0.000 0.839 7 K HN 0.367 nan 8.250 nan 0.000 0.505 8 A N 2.129 124.942 122.820 -0.012 0.000 2.448 8 A HA 0.189 4.509 4.320 0.000 0.000 0.239 8 A C -2.158 175.430 177.584 0.005 0.000 1.080 8 A CA -1.015 51.014 52.037 -0.012 0.000 0.779 8 A CB -0.250 18.744 19.000 -0.010 0.000 1.026 8 A HN 0.195 nan 8.150 nan 0.000 0.499 9 P HA 0.086 nan 4.420 nan 0.000 0.256 9 P C -0.695 176.653 177.300 0.080 0.000 1.173 9 P CA 0.318 63.443 63.100 0.041 0.000 0.768 9 P CB 0.222 31.939 31.700 0.029 0.000 0.758 10 V N 6.336 126.302 119.914 0.087 0.000 2.267 10 V HA 0.054 4.174 4.120 0.000 0.000 0.254 10 V C 0.307 176.498 176.094 0.161 0.000 1.144 10 V CA -0.333 62.025 62.300 0.097 0.000 0.992 10 V CB -1.094 30.760 31.823 0.050 0.000 1.199 10 V HN 0.415 nan 8.190 nan 0.000 0.493 11 F N 5.138 125.101 119.950 0.021 0.000 2.512 11 F HA 0.316 4.844 4.527 0.000 0.000 0.350 11 F C 0.811 176.635 175.800 0.039 0.000 1.212 11 F CA -0.007 58.017 58.000 0.041 0.000 1.099 11 F CB 0.261 39.287 39.000 0.043 0.000 1.238 11 F HN 0.442 nan 8.300 nan 0.000 0.600 12 T N 5.254 119.683 114.554 -0.207 0.000 2.867 12 T HA 0.697 5.047 4.350 0.000 0.000 0.282 12 T C -0.858 173.561 174.700 -0.468 0.000 1.000 12 T CA -0.527 61.393 62.100 -0.300 0.000 1.042 12 T CB 0.978 69.757 68.868 -0.148 0.000 0.973 12 T HN 0.276 nan 8.240 nan 0.000 0.465 13 V N 5.226 124.854 119.914 -0.477 0.000 2.769 13 V HA 0.687 4.807 4.120 0.000 0.000 0.312 13 V C -0.240 175.584 176.094 -0.450 0.000 1.061 13 V CA -1.046 60.928 62.300 -0.544 0.000 0.931 13 V CB 2.117 33.626 31.823 -0.523 0.000 1.010 13 V HN 0.894 nan 8.190 nan 0.000 0.433 14 R N 1.579 121.735 120.500 -0.574 0.000 2.539 14 R HA 0.600 4.940 4.340 0.000 0.000 0.295 14 R C -1.039 174.889 176.300 -0.619 0.000 1.138 14 R CA -0.360 55.449 56.100 -0.486 0.000 0.936 14 R CB 2.005 32.052 30.300 -0.422 0.000 1.182 14 R HN 0.763 nan 8.270 nan 0.000 0.459 15 T N 0.987 115.261 114.554 -0.467 0.000 2.916 15 T HA 0.212 4.562 4.350 0.000 0.000 0.298 15 T C -1.334 173.206 174.700 -0.267 0.000 1.031 15 T CA -0.597 61.243 62.100 -0.433 0.000 0.993 15 T CB 1.880 70.546 68.868 -0.338 0.000 1.045 15 T HN 0.535 nan 8.240 nan 0.000 0.454 16 Q N 3.657 123.320 119.800 -0.229 0.000 2.368 16 Q HA 0.536 4.876 4.340 0.000 0.000 0.263 16 Q C 0.742 176.720 176.000 -0.036 0.000 1.009 16 Q CA 0.287 56.028 55.803 -0.105 0.000 0.818 16 Q CB 0.696 29.398 28.738 -0.059 0.000 1.239 16 Q HN 1.283 nan 8.270 nan 0.000 0.464 17 G N 3.905 112.690 108.800 -0.025 0.000 2.547 17 G HA2 -0.357 3.604 3.960 0.000 0.000 0.271 17 G HA3 -0.357 3.604 3.960 0.000 0.000 0.271 17 G C 0.257 175.163 174.900 0.009 0.000 1.209 17 G CA 0.294 45.395 45.100 0.003 0.000 0.959 17 G HN 0.760 nan 8.290 nan 0.000 0.563 18 R N 0.464 120.982 120.500 0.031 0.000 2.373 18 R HA 0.291 4.631 4.340 0.000 0.000 0.221 18 R C 1.926 178.267 176.300 0.067 0.000 0.893 18 R CA 0.855 56.981 56.100 0.042 0.000 1.049 18 R CB 0.353 30.678 30.300 0.042 0.000 1.119 18 R HN 0.484 nan 8.270 nan 0.000 0.535 19 E N 1.005 121.255 120.200 0.083 0.000 2.021 19 E HA -0.002 4.348 4.350 0.000 0.000 0.191 19 E C 0.089 176.763 176.600 0.123 0.000 0.971 19 E CA 0.868 57.344 56.400 0.126 0.000 0.825 19 E CB -0.101 29.690 29.700 0.152 0.000 0.788 19 E HN 0.196 nan 8.360 nan 0.000 0.460 20 Y N -0.286 119.936 120.300 -0.130 0.000 2.301 20 Y HA 0.481 5.031 4.550 0.000 0.000 0.325 20 Y C -0.139 175.582 175.900 -0.298 0.000 1.203 20 Y CA -0.457 57.425 58.100 -0.363 0.000 1.255 20 Y CB 1.097 39.327 38.460 -0.383 0.000 1.232 20 Y HN 0.082 nan 8.280 nan 0.000 0.501 21 G N 5.598 114.154 108.800 -0.407 0.000 2.267 21 G HA2 0.179 4.140 3.960 0.000 0.000 0.285 21 G HA3 0.179 4.140 3.960 0.000 0.000 0.285 21 G C -1.824 172.584 174.900 -0.818 0.000 1.323 21 G CA -0.713 43.998 45.100 -0.649 0.000 1.306 21 G HN 0.664 nan 8.290 nan 0.000 0.617 22 E N 0.686 120.262 120.200 -1.040 0.000 2.349 22 E HA 0.537 4.887 4.350 0.000 0.000 0.265 22 E C -1.055 175.014 176.600 -0.885 0.000 1.064 22 E CA -0.108 55.893 56.400 -0.665 0.000 0.886 22 E CB 1.465 30.857 29.700 -0.513 0.000 1.036 22 E HN 0.337 nan 8.360 nan 0.000 0.413 23 F N 0.923 120.824 119.950 -0.082 0.000 2.671 23 F HA 0.244 4.771 4.527 0.000 0.000 0.332 23 F C -0.503 175.316 175.800 0.032 0.000 1.189 23 F CA -0.826 57.154 58.000 -0.034 0.000 0.988 23 F CB 1.232 40.300 39.000 0.112 0.000 1.258 23 F HN 0.096 nan 8.300 nan 0.000 0.471 24 V N 4.389 124.362 119.914 0.099 0.000 2.732 24 V HA 0.633 4.753 4.120 0.000 0.000 0.310 24 V C -0.655 175.552 176.094 0.190 0.000 1.053 24 V CA -0.921 61.447 62.300 0.113 0.000 0.957 24 V CB 2.257 34.092 31.823 0.019 0.000 1.018 24 V HN 0.648 nan 8.190 nan 0.000 0.452 25 L N 3.971 125.303 121.223 0.182 0.000 2.752 25 L HA 0.577 4.917 4.340 0.000 0.000 0.257 25 L C -1.019 175.926 176.870 0.125 0.000 0.968 25 L CA 0.082 55.041 54.840 0.198 0.000 0.953 25 L CB 1.097 43.309 42.059 0.256 0.000 1.286 25 L HN 0.904 nan 8.230 nan 0.000 0.443 26 E N 5.060 125.315 120.200 0.092 0.000 2.430 26 E HA 0.627 4.977 4.350 0.000 0.000 0.279 26 E C -3.120 173.505 176.600 0.041 0.000 1.003 26 E CA -1.918 54.519 56.400 0.061 0.000 0.801 26 E CB 2.487 32.221 29.700 0.057 0.000 1.313 26 E HN 0.228 nan 8.360 nan 0.000 0.459 27 P HA 0.461 nan 4.420 nan 0.000 0.279 27 P C -0.807 176.489 177.300 -0.006 0.000 1.252 27 P CA -0.450 62.657 63.100 0.012 0.000 0.811 27 P CB 0.657 32.356 31.700 -0.002 0.000 1.035 28 L N 0.965 122.184 121.223 -0.007 0.000 2.436 28 L HA 0.341 4.681 4.340 0.000 0.000 0.268 28 L C 0.650 177.477 176.870 -0.072 0.000 0.974 28 L CA -0.983 53.831 54.840 -0.044 0.000 0.826 28 L CB 1.905 43.992 42.059 0.047 0.000 1.291 28 L HN 0.305 nan 8.230 nan 0.000 0.406 29 E N 1.387 121.452 120.200 -0.225 0.000 2.563 29 E HA -0.006 4.344 4.350 0.000 0.000 0.260 29 E C -0.031 176.578 176.600 0.015 0.000 1.391 29 E CA -0.158 56.138 56.400 -0.174 0.000 1.079 29 E CB 0.386 29.883 29.700 -0.339 0.000 0.984 29 E HN 0.359 nan 8.360 nan 0.000 0.563 30 R N -0.452 120.098 120.500 0.083 0.000 2.473 30 R HA 0.073 4.413 4.340 0.000 0.000 0.315 30 R C 0.668 177.142 176.300 0.290 0.000 0.972 30 R CA 1.243 57.439 56.100 0.160 0.000 1.047 30 R CB -0.514 29.854 30.300 0.114 0.000 0.932 30 R HN 0.682 nan 8.270 nan 0.000 0.411 31 G N 3.738 112.668 108.800 0.218 0.000 2.246 31 G HA2 -0.292 3.668 3.960 0.000 0.000 0.273 31 G HA3 -0.292 3.668 3.960 0.000 0.000 0.273 31 G C 0.034 175.037 174.900 0.172 0.000 1.055 31 G CA 0.279 45.479 45.100 0.167 0.000 0.851 31 G HN 0.624 nan 8.290 nan 0.000 0.500 32 F N 0.011 119.974 119.950 0.020 0.000 2.553 32 F HA 0.283 4.810 4.527 0.000 0.000 0.282 32 F C 2.662 178.461 175.800 -0.001 0.000 1.089 32 F CA 1.214 59.216 58.000 0.003 0.000 1.411 32 F CB -0.487 38.511 39.000 -0.003 0.000 1.125 32 F HN 0.198 nan 8.300 nan 0.000 0.610 33 G N 0.425 109.356 108.800 0.218 0.000 2.505 33 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 33 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 33 G C 1.720 176.658 174.900 0.064 0.000 1.145 33 G CA 1.710 46.894 45.100 0.141 0.000 0.761 33 G HN 0.235 nan 8.290 nan 0.000 0.571 34 V N 0.691 120.664 119.914 0.098 0.000 2.270 34 V HA -0.179 3.941 4.120 0.000 0.000 0.245 34 V C 3.068 179.089 176.094 -0.122 0.000 1.043 34 V CA 2.350 64.696 62.300 0.077 0.000 1.014 34 V CB -1.304 30.614 31.823 0.158 0.000 0.645 34 V HN 0.379 nan 8.190 nan 0.000 0.447 35 T N 0.600 115.079 114.554 -0.125 0.000 2.737 35 T HA -0.182 4.168 4.350 0.000 0.000 0.269 35 T C 1.782 176.355 174.700 -0.213 0.000 1.040 35 T CA 1.759 63.726 62.100 -0.221 0.000 1.142 35 T CB -0.287 68.320 68.868 -0.436 0.000 0.861 35 T HN 0.294 nan 8.240 nan 0.000 0.456 36 L N 0.034 121.155 121.223 -0.170 0.000 2.071 36 L HA 0.166 4.506 4.340 0.000 0.000 0.201 36 L C 3.126 179.833 176.870 -0.272 0.000 1.076 36 L CA 1.102 55.849 54.840 -0.155 0.000 0.755 36 L CB -1.193 40.832 42.059 -0.058 0.000 0.915 36 L HN 0.307 nan 8.230 nan 0.000 0.445 37 G N 0.116 108.669 108.800 -0.412 0.000 2.513 37 G HA2 -0.384 3.576 3.960 0.000 0.000 0.219 37 G HA3 -0.384 3.576 3.960 0.000 0.000 0.219 37 G C 1.345 175.683 174.900 -0.938 0.000 1.160 37 G CA 1.365 46.013 45.100 -0.752 0.000 0.767 37 G HN 0.417 nan 8.290 nan 0.000 0.571 38 N N 0.867 118.997 118.700 -0.949 0.000 2.025 38 N HA -0.089 4.651 4.740 0.000 0.000 0.194 38 N C -0.257 175.135 175.510 -0.197 0.000 1.044 38 N CA 1.451 54.227 53.050 -0.457 0.000 0.851 38 N CB -0.333 38.047 38.487 -0.178 0.000 1.036 38 N HN 0.178 nan 8.380 nan 0.000 0.422 39 P HA -0.091 nan 4.420 nan 0.000 0.215 39 P C 1.480 178.733 177.300 -0.078 0.000 1.153 39 P CA 0.971 64.014 63.100 -0.096 0.000 0.853 39 P CB -0.039 31.606 31.700 -0.092 0.000 0.788 40 L N -0.821 120.334 121.223 -0.112 0.000 2.079 40 L HA -0.194 4.146 4.340 0.000 0.000 0.210 40 L C 2.770 179.623 176.870 -0.028 0.000 1.081 40 L CA 1.506 56.300 54.840 -0.077 0.000 0.752 40 L CB -0.697 41.299 42.059 -0.105 0.000 0.896 40 L HN -0.033 nan 8.230 nan 0.000 0.433 41 R N 0.676 121.161 120.500 -0.025 0.000 2.092 41 R HA -0.129 4.211 4.340 0.000 0.000 0.231 41 R C 2.381 178.723 176.300 0.069 0.000 1.119 41 R CA 1.152 57.297 56.100 0.075 0.000 0.970 41 R CB -0.054 30.348 30.300 0.170 0.000 0.864 41 R HN 0.295 nan 8.270 nan 0.000 0.440 42 R N 0.089 120.611 120.500 0.037 0.000 2.115 42 R HA -0.034 4.306 4.340 0.000 0.000 0.230 42 R C 2.121 178.443 176.300 0.035 0.000 1.111 42 R CA 0.964 57.086 56.100 0.036 0.000 0.976 42 R CB -0.048 30.260 30.300 0.014 0.000 0.870 42 R HN 0.261 nan 8.270 nan 0.000 0.445 43 I N 0.643 121.229 120.570 0.027 0.000 2.277 43 I HA -0.163 4.007 4.170 0.000 0.000 0.243 43 I C 2.270 178.417 176.117 0.051 0.000 1.094 43 I CA 1.069 62.391 61.300 0.038 0.000 1.393 43 I CB -1.087 36.928 38.000 0.026 0.000 1.078 43 I HN 0.136 nan 8.210 nan 0.000 0.417 44 L N 0.347 121.600 121.223 0.050 0.000 2.197 44 L HA -0.225 4.115 4.340 0.000 0.000 0.215 44 L C 2.419 179.340 176.870 0.086 0.000 1.095 44 L CA 1.360 56.240 54.840 0.067 0.000 0.764 44 L CB -0.356 41.753 42.059 0.083 0.000 0.897 44 L HN 0.237 nan 8.230 nan 0.000 0.436 45 L N -2.289 118.984 121.223 0.083 0.000 2.408 45 L HA 0.015 4.355 4.340 0.000 0.000 0.215 45 L C 2.378 179.299 176.870 0.085 0.000 1.081 45 L CA 0.784 55.675 54.840 0.086 0.000 0.840 45 L CB -0.164 41.941 42.059 0.077 0.000 1.002 45 L HN 0.241 nan 8.230 nan 0.000 0.468 46 S N -2.184 113.564 115.700 0.080 0.000 2.591 46 S HA 0.052 4.522 4.470 0.000 0.000 0.235 46 S C 1.878 176.538 174.600 0.100 0.000 1.074 46 S CA 0.368 58.621 58.200 0.088 0.000 0.925 46 S CB 0.006 63.249 63.200 0.073 0.000 0.818 46 S HN 0.162 nan 8.310 nan 0.000 0.535 47 S N 1.798 117.552 115.700 0.090 0.000 2.446 47 S HA 0.333 4.803 4.470 0.000 0.000 0.225 47 S C 0.758 175.408 174.600 0.083 0.000 1.016 47 S CA 0.015 58.271 58.200 0.094 0.000 0.943 47 S CB -0.496 62.761 63.200 0.096 0.000 0.786 47 S HN 0.444 nan 8.310 nan 0.000 0.508 48 I N 3.787 124.403 120.570 0.077 0.000 2.668 48 I HA 0.065 4.235 4.170 0.000 0.000 0.285 48 I C -2.315 173.845 176.117 0.072 0.000 1.168 48 I CA -1.909 59.429 61.300 0.064 0.000 1.424 48 I CB 0.355 38.391 38.000 0.061 0.000 1.377 48 I HN 0.010 nan 8.210 nan 0.000 0.560 49 P HA 0.216 nan 4.420 nan 0.000 0.271 49 P C -0.023 177.280 177.300 0.005 0.000 1.233 49 P CA -0.143 62.958 63.100 0.002 0.000 0.789 49 P CB 0.698 32.379 31.700 -0.031 0.000 0.951 50 G N -0.967 107.801 108.800 -0.053 0.000 2.554 50 G HA2 0.641 4.601 3.960 0.000 0.000 0.306 50 G HA3 0.641 4.601 3.960 0.000 0.000 0.306 50 G C -1.716 173.106 174.900 -0.131 0.000 1.320 50 G CA -0.527 44.563 45.100 -0.017 0.000 0.800 50 G HN 0.631 nan 8.290 nan 0.000 0.481 51 T N -3.004 111.541 114.554 -0.015 0.000 2.971 51 T HA 0.897 5.247 4.350 0.000 0.000 0.304 51 T C -0.537 174.274 174.700 0.186 0.000 1.038 51 T CA 0.094 62.176 62.100 -0.030 0.000 1.007 51 T CB 1.549 70.179 68.868 -0.398 0.000 1.055 51 T HN 2.273 nan 8.240 nan 0.000 0.451 52 A N 2.188 125.212 122.820 0.340 0.000 2.604 52 A HA 0.712 5.032 4.320 0.000 0.000 0.295 52 A C -0.448 177.256 177.584 0.200 0.000 1.067 52 A CA -0.937 51.239 52.037 0.231 0.000 0.683 52 A CB 1.254 20.358 19.000 0.173 0.000 1.281 52 A HN 1.119 nan 8.150 nan 0.000 0.407 53 V N 1.262 121.232 119.914 0.093 0.000 2.644 53 V HA 0.131 4.251 4.120 0.000 0.000 0.305 53 V C 1.266 177.402 176.094 0.069 0.000 1.053 53 V CA 1.567 63.905 62.300 0.064 0.000 1.186 53 V CB 0.818 32.661 31.823 0.033 0.000 0.895 53 V HN 1.035 nan 8.190 nan 0.000 0.490 54 T N 2.324 116.903 114.554 0.042 0.000 2.975 54 T HA 0.231 4.581 4.350 0.000 0.000 0.257 54 T C 0.359 175.015 174.700 -0.072 0.000 1.003 54 T CA 0.793 62.869 62.100 -0.040 0.000 0.932 54 T CB 0.219 69.018 68.868 -0.115 0.000 1.087 54 T HN 0.706 nan 8.240 nan 0.000 0.512 55 S N -0.182 115.511 115.700 -0.011 0.000 2.578 55 S HA 0.671 5.141 4.470 0.000 0.000 0.272 55 S C -2.071 172.557 174.600 0.048 0.000 1.145 55 S CA -0.497 57.711 58.200 0.014 0.000 0.835 55 S CB 1.563 64.757 63.200 -0.009 0.000 1.104 55 S HN -0.026 nan 8.310 nan 0.000 0.458 56 V N 3.283 123.238 119.914 0.068 0.000 2.888 56 V HA 0.573 4.693 4.120 0.000 0.000 0.309 56 V C -1.719 174.456 176.094 0.135 0.000 1.114 56 V CA -0.664 61.690 62.300 0.090 0.000 0.940 56 V CB 1.938 33.794 31.823 0.055 0.000 1.021 56 V HN 0.865 nan 8.190 nan 0.000 0.426 57 Y N 5.175 125.484 120.300 0.015 0.000 2.332 57 Y HA 0.690 5.240 4.550 0.000 0.000 0.326 57 Y C -0.857 175.043 175.900 0.001 0.000 0.978 57 Y CA -0.958 57.144 58.100 0.004 0.000 1.205 57 Y CB 1.085 39.549 38.460 0.006 0.000 1.131 57 Y HN 0.469 nan 8.280 nan 0.000 0.462 58 I N 6.333 126.541 120.570 -0.603 0.000 2.428 58 I HA 0.162 4.332 4.170 0.000 0.000 0.296 58 I C 1.250 176.933 176.117 -0.724 0.000 0.985 58 I CA -0.540 60.470 61.300 -0.484 0.000 1.260 58 I CB 1.471 39.299 38.000 -0.286 0.000 1.389 58 I HN 0.905 nan 8.210 nan 0.000 0.484 59 E N 4.635 124.606 120.200 -0.382 0.000 2.237 59 E HA -0.308 4.042 4.350 0.000 0.000 0.249 59 E C 0.101 176.559 176.600 -0.236 0.000 1.035 59 E CA 2.237 58.503 56.400 -0.223 0.000 0.992 59 E CB -0.143 29.493 29.700 -0.107 0.000 0.899 59 E HN 0.621 nan 8.360 nan 0.000 0.525 60 D N 0.195 120.486 120.400 -0.181 0.000 2.369 60 D HA 0.147 4.787 4.640 0.000 0.000 0.211 60 D C -0.233 175.969 176.300 -0.163 0.000 1.077 60 D CA -0.003 53.920 54.000 -0.128 0.000 0.842 60 D CB 0.834 41.589 40.800 -0.076 0.000 0.947 60 D HN -0.002 nan 8.370 nan 0.000 0.509 61 V N 2.161 121.931 119.914 -0.241 0.000 2.614 61 V HA 0.004 4.124 4.120 0.000 0.000 0.291 61 V C 1.320 177.271 176.094 -0.238 0.000 1.049 61 V CA -0.033 62.116 62.300 -0.251 0.000 1.038 61 V CB 1.398 33.066 31.823 -0.257 0.000 0.980 61 V HN -0.012 nan 8.190 nan 0.000 0.481 62 L N 3.617 124.703 121.223 -0.228 0.000 2.470 62 L HA 0.349 4.689 4.340 0.000 0.000 0.219 62 L C 0.879 177.727 176.870 -0.037 0.000 1.071 62 L CA 0.696 55.480 54.840 -0.093 0.000 0.850 62 L CB -0.767 41.291 42.059 -0.001 0.000 1.040 62 L HN 0.856 nan 8.230 nan 0.000 0.475 63 H N -1.855 117.209 119.070 -0.009 0.000 2.946 63 H HA 0.378 4.934 4.556 0.000 0.000 0.365 63 H C -0.194 175.069 175.328 -0.109 0.000 1.197 63 H CA -0.620 55.414 56.048 -0.024 0.000 1.131 63 H CB 1.719 31.520 29.762 0.065 0.000 1.849 63 H HN 0.002 nan 8.280 nan 0.000 0.555 64 E N 0.814 120.960 120.200 -0.090 0.000 2.268 64 E HA -0.070 4.280 4.350 0.000 0.000 0.195 64 E C 0.133 176.546 176.600 -0.312 0.000 0.995 64 E CA 0.676 56.880 56.400 -0.326 0.000 0.836 64 E CB 0.006 29.354 29.700 -0.588 0.000 0.763 64 E HN 0.515 nan 8.360 nan 0.000 0.491 65 F N 0.479 120.643 119.950 0.356 0.000 2.693 65 F HA 0.172 4.699 4.527 0.000 0.000 0.303 65 F C 0.853 176.815 175.800 0.270 0.000 1.143 65 F CA -0.465 57.687 58.000 0.253 0.000 1.389 65 F CB 0.499 39.569 39.000 0.117 0.000 1.060 65 F HN -0.209 nan 8.300 nan 0.000 0.535 66 S N -0.391 115.458 115.700 0.248 0.000 2.693 66 S HA 0.435 4.905 4.470 0.000 0.000 0.276 66 S C 0.183 174.800 174.600 0.028 0.000 1.192 66 S CA -0.526 57.714 58.200 0.066 0.000 0.994 66 S CB 1.650 64.691 63.200 -0.264 0.000 1.012 66 S HN 0.150 nan 8.310 nan 0.000 0.550 67 T N 1.172 115.735 114.554 0.016 0.000 2.841 67 T HA 0.623 4.973 4.350 0.000 0.000 0.283 67 T C -0.886 173.802 174.700 -0.020 0.000 1.000 67 T CA -0.669 61.435 62.100 0.007 0.000 0.977 67 T CB 0.099 68.985 68.868 0.029 0.000 0.979 67 T HN 0.410 nan 8.240 nan 0.000 0.446 68 I N 6.517 127.070 120.570 -0.028 0.000 2.331 68 I HA 0.355 4.525 4.170 0.000 0.000 0.292 68 I C -2.080 174.023 176.117 -0.024 0.000 0.998 68 I CA -2.593 58.684 61.300 -0.039 0.000 1.267 68 I CB 1.727 39.695 38.000 -0.053 0.000 1.386 68 I HN 0.463 nan 8.210 nan 0.000 0.476 69 P HA 0.048 nan 4.420 nan 0.000 0.267 69 P C 0.865 178.156 177.300 -0.016 0.000 1.200 69 P CA 0.528 63.619 63.100 -0.015 0.000 0.772 69 P CB 0.596 32.287 31.700 -0.015 0.000 0.855 70 G N 0.790 109.584 108.800 -0.010 0.000 2.196 70 G HA2 -0.225 3.735 3.960 0.000 0.000 0.268 70 G HA3 -0.225 3.735 3.960 0.000 0.000 0.268 70 G C -0.031 174.863 174.900 -0.011 0.000 0.975 70 G CA 0.160 45.254 45.100 -0.010 0.000 0.648 70 G HN 0.527 nan 8.290 nan 0.000 0.538 71 V N 1.320 121.228 119.914 -0.010 0.000 2.326 71 V HA 0.374 4.494 4.120 0.000 0.000 0.281 71 V C 1.444 177.542 176.094 0.006 0.000 1.015 71 V CA 0.058 62.353 62.300 -0.009 0.000 0.823 71 V CB 1.388 33.198 31.823 -0.021 0.000 1.009 71 V HN 0.361 nan 8.190 nan 0.000 0.436 72 K N 3.425 123.835 120.400 0.018 0.000 1.987 72 K HA -0.137 4.183 4.320 0.000 0.000 0.216 72 K C 0.968 177.587 176.600 0.031 0.000 1.051 72 K CA 1.493 57.796 56.287 0.027 0.000 0.942 72 K CB 0.172 32.696 32.500 0.041 0.000 0.722 72 K HN 0.824 nan 8.250 nan 0.000 0.444 73 E N 2.357 122.581 120.200 0.041 0.000 2.418 73 E HA -0.037 4.313 4.350 0.000 0.000 0.261 73 E C -0.371 176.245 176.600 0.026 0.000 1.070 73 E CA 0.079 56.504 56.400 0.042 0.000 0.931 73 E CB 0.217 29.951 29.700 0.056 0.000 0.954 73 E HN 0.353 nan 8.360 nan 0.000 0.439 74 D N -0.432 119.987 120.400 0.031 0.000 2.277 74 D HA 0.151 4.791 4.640 0.000 0.000 0.250 74 D C 0.943 177.251 176.300 0.014 0.000 1.032 74 D CA -0.888 53.128 54.000 0.027 0.000 0.947 74 D CB 0.936 41.767 40.800 0.051 0.000 1.159 74 D HN 0.100 nan 8.370 nan 0.000 0.460 75 V N 0.874 120.784 119.914 -0.006 0.000 2.370 75 V HA -0.264 3.856 4.120 0.000 0.000 0.252 75 V C 2.175 178.250 176.094 -0.031 0.000 1.068 75 V CA 1.615 63.895 62.300 -0.034 0.000 1.061 75 V CB -0.502 31.278 31.823 -0.072 0.000 0.656 75 V HN 0.583 nan 8.190 nan 0.000 0.455 76 V N -0.343 119.562 119.914 -0.014 0.000 2.515 76 V HA -0.239 3.881 4.120 0.000 0.000 0.250 76 V C 2.349 178.453 176.094 0.018 0.000 1.058 76 V CA 2.138 64.430 62.300 -0.013 0.000 1.064 76 V CB -0.509 31.339 31.823 0.043 0.000 0.675 76 V HN 0.674 nan 8.190 nan 0.000 0.461 77 E N 0.041 120.260 120.200 0.032 0.000 2.216 77 E HA -0.095 4.255 4.350 0.000 0.000 0.192 77 E C 2.097 178.723 176.600 0.044 0.000 0.988 77 E CA 0.738 57.164 56.400 0.043 0.000 0.834 77 E CB -0.008 29.722 29.700 0.050 0.000 0.772 77 E HN 0.642 nan 8.360 nan 0.000 0.479 78 I N 1.277 121.865 120.570 0.032 0.000 2.233 78 I HA -0.185 3.985 4.170 0.000 0.000 0.243 78 I C 2.518 178.657 176.117 0.037 0.000 1.093 78 I CA 0.808 62.129 61.300 0.034 0.000 1.380 78 I CB -0.461 37.547 38.000 0.014 0.000 1.067 78 I HN 0.225 nan 8.210 nan 0.000 0.413 79 I N -0.820 119.760 120.570 0.017 0.000 2.700 79 I HA -0.218 3.952 4.170 0.000 0.000 0.261 79 I C 2.289 178.422 176.117 0.027 0.000 1.219 79 I CA 1.429 62.739 61.300 0.018 0.000 1.463 79 I CB -0.359 37.635 38.000 -0.010 0.000 1.092 79 I HN 0.130 nan 8.210 nan 0.000 0.452 80 L N 1.394 122.635 121.223 0.031 0.000 2.068 80 L HA -0.067 4.273 4.340 0.000 0.000 0.204 80 L C 2.225 179.125 176.870 0.049 0.000 1.076 80 L CA 1.785 56.648 54.840 0.039 0.000 0.753 80 L CB -0.696 41.388 42.059 0.041 0.000 0.910 80 L HN 0.218 nan 8.230 nan 0.000 0.439 81 N N -0.932 117.804 118.700 0.060 0.000 2.205 81 N HA -0.182 4.558 4.740 0.000 0.000 0.186 81 N C 1.767 177.322 175.510 0.075 0.000 1.015 81 N CA 1.107 54.202 53.050 0.076 0.000 0.862 81 N CB -0.193 38.351 38.487 0.096 0.000 0.986 81 N HN 0.245 nan 8.380 nan 0.000 0.429 82 L N 0.423 121.688 121.223 0.071 0.000 2.201 82 L HA -0.110 4.230 4.340 0.000 0.000 0.212 82 L C 1.837 178.734 176.870 0.045 0.000 1.105 82 L CA 1.010 55.891 54.840 0.068 0.000 0.775 82 L CB -0.173 41.929 42.059 0.071 0.000 0.913 82 L HN 0.144 nan 8.230 nan 0.000 0.440 83 K N -0.331 120.093 120.400 0.040 0.000 2.280 83 K HA -0.199 4.121 4.320 0.000 0.000 0.202 83 K C 1.849 178.470 176.600 0.036 0.000 1.047 83 K CA 0.868 57.173 56.287 0.030 0.000 0.942 83 K CB 0.027 32.545 32.500 0.029 0.000 0.739 83 K HN 0.065 nan 8.250 nan 0.000 0.457 84 E N 0.735 120.962 120.200 0.045 0.000 2.358 84 E HA -0.032 4.318 4.350 0.000 0.000 0.195 84 E C -0.202 176.426 176.600 0.045 0.000 1.010 84 E CA 0.076 56.505 56.400 0.048 0.000 0.856 84 E CB 0.115 29.849 29.700 0.057 0.000 0.795 84 E HN 0.035 nan 8.360 nan 0.000 0.504 85 L N 0.978 122.225 121.223 0.040 0.000 2.462 85 L HA 0.165 4.505 4.340 0.000 0.000 0.272 85 L C -0.591 176.284 176.870 0.009 0.000 1.166 85 L CA -0.034 54.820 54.840 0.023 0.000 0.880 85 L CB 1.049 43.104 42.059 -0.007 0.000 1.142 85 L HN -0.135 nan 8.230 nan 0.000 0.473 86 V N 7.641 127.560 119.914 0.008 0.000 2.357 86 V HA 0.659 4.779 4.120 0.000 0.000 0.284 86 V C -0.350 175.727 176.094 -0.028 0.000 1.018 86 V CA -0.086 62.212 62.300 -0.003 0.000 0.841 86 V CB 1.568 33.399 31.823 0.014 0.000 0.991 86 V HN 0.817 nan 8.190 nan 0.000 0.437 87 V N 4.730 124.607 119.914 -0.061 0.000 3.096 87 V HA 0.801 4.921 4.120 0.000 0.000 0.319 87 V C -0.402 175.583 176.094 -0.182 0.000 1.103 87 V CA -1.013 61.239 62.300 -0.081 0.000 1.016 87 V CB 1.953 33.756 31.823 -0.034 0.000 1.090 87 V HN 1.022 nan 8.190 nan 0.000 0.449 88 R N 1.729 122.128 120.500 -0.169 0.000 2.512 88 R HA 0.488 4.828 4.340 0.000 0.000 0.291 88 R C -2.145 174.069 176.300 -0.142 0.000 1.097 88 R CA -0.385 55.564 56.100 -0.252 0.000 0.940 88 R CB 1.554 31.789 30.300 -0.108 0.000 1.198 88 R HN 0.801 nan 8.270 nan 0.000 0.429 89 F N 3.573 123.514 119.950 -0.015 0.000 2.458 89 F HA 0.420 4.947 4.527 0.000 0.000 0.330 89 F C 1.267 177.059 175.800 -0.013 0.000 1.082 89 F CA -1.244 56.745 58.000 -0.017 0.000 0.995 89 F CB 0.827 39.811 39.000 -0.026 0.000 1.170 89 F HN 0.272 nan 8.300 nan 0.000 0.478 90 L N 0.304 121.643 121.223 0.194 0.000 2.109 90 L HA 0.031 4.371 4.340 0.000 0.000 0.207 90 L C 0.360 177.287 176.870 0.095 0.000 1.086 90 L CA 1.243 56.144 54.840 0.103 0.000 0.760 90 L CB -0.436 41.667 42.059 0.072 0.000 0.910 90 L HN 0.666 nan 8.230 nan 0.000 0.437 91 N N -2.668 116.100 118.700 0.112 0.000 2.610 91 N HA 0.255 4.995 4.740 0.000 0.000 0.264 91 N C -2.091 173.463 175.510 0.073 0.000 1.348 91 N CA -1.354 51.742 53.050 0.076 0.000 0.819 91 N CB 1.645 40.156 38.487 0.040 0.000 1.521 91 N HN -0.416 nan 8.380 nan 0.000 0.497 92 P HA -0.253 nan 4.420 nan 0.000 0.225 92 P C 0.915 178.213 177.300 -0.003 0.000 1.154 92 P CA 1.716 64.832 63.100 0.026 0.000 0.933 92 P CB 0.068 31.775 31.700 0.011 0.000 0.790 93 S N -1.215 114.475 115.700 -0.016 0.000 2.444 93 S HA -0.158 4.312 4.470 0.000 0.000 0.244 93 S C 0.890 175.436 174.600 -0.090 0.000 1.025 93 S CA 0.853 59.026 58.200 -0.044 0.000 0.995 93 S CB -0.784 62.394 63.200 -0.038 0.000 0.781 93 S HN 0.051 nan 8.310 nan 0.000 0.496 94 L N 1.716 122.872 121.223 -0.112 0.000 2.449 94 L HA 0.333 4.674 4.340 0.000 0.000 0.255 94 L C 1.024 177.698 176.870 -0.327 0.000 1.167 94 L CA 0.149 54.811 54.840 -0.296 0.000 1.090 94 L CB 0.469 42.281 42.059 -0.412 0.000 1.385 94 L HN 0.037 nan 8.230 nan 0.000 0.411 95 Q N 0.029 119.701 119.800 -0.214 0.000 2.061 95 Q HA 0.056 4.396 4.340 0.000 0.000 0.195 95 Q C 0.758 176.650 176.000 -0.181 0.000 0.967 95 Q CA 0.979 56.703 55.803 -0.130 0.000 0.829 95 Q CB 0.479 29.169 28.738 -0.081 0.000 0.900 95 Q HN 0.506 nan 8.270 nan 0.000 0.450 96 T N -0.032 114.393 114.554 -0.214 0.000 2.864 96 T HA 0.534 4.884 4.350 0.000 0.000 0.299 96 T C -1.359 173.198 174.700 -0.237 0.000 1.011 96 T CA -0.692 61.298 62.100 -0.184 0.000 0.975 96 T CB 0.855 69.660 68.868 -0.105 0.000 0.962 96 T HN -0.113 nan 8.240 nan 0.000 0.448 97 V N 5.547 125.289 119.914 -0.286 0.000 2.409 97 V HA 0.458 4.578 4.120 0.000 0.000 0.291 97 V C 0.499 176.525 176.094 -0.114 0.000 1.020 97 V CA -0.754 61.397 62.300 -0.249 0.000 0.848 97 V CB 1.792 33.383 31.823 -0.386 0.000 0.990 97 V HN 0.994 nan 8.190 nan 0.000 0.430 98 T N 6.604 121.112 114.554 -0.076 0.000 2.728 98 T HA 0.482 4.832 4.350 0.000 0.000 0.296 98 T C -0.271 174.426 174.700 -0.004 0.000 0.940 98 T CA -0.252 61.831 62.100 -0.027 0.000 1.013 98 T CB 0.726 69.587 68.868 -0.012 0.000 0.912 98 T HN 0.221 nan 8.240 nan 0.000 0.484 99 L N 4.350 125.571 121.223 -0.003 0.000 2.305 99 L HA 0.468 4.808 4.340 0.000 0.000 0.281 99 L C -0.242 176.760 176.870 0.220 0.000 1.085 99 L CA -0.083 54.773 54.840 0.027 0.000 0.813 99 L CB 0.672 42.585 42.059 -0.242 0.000 1.157 99 L HN 0.547 nan 8.230 nan 0.000 0.436 100 L N 4.967 126.357 121.223 0.279 0.000 2.331 100 L HA 0.697 5.037 4.340 0.000 0.000 0.275 100 L C -0.642 176.389 176.870 0.268 0.000 1.022 100 L CA -0.398 54.594 54.840 0.253 0.000 0.812 100 L CB 1.779 43.915 42.059 0.128 0.000 1.257 100 L HN 0.494 nan 8.230 nan 0.000 0.435 101 L N 3.102 124.371 121.223 0.078 0.000 2.545 101 L HA 0.545 4.885 4.340 0.000 0.000 0.258 101 L C -1.628 175.163 176.870 -0.132 0.000 0.942 101 L CA -0.510 54.222 54.840 -0.180 0.000 0.855 101 L CB 1.966 43.562 42.059 -0.772 0.000 1.374 101 L HN 0.632 nan 8.230 nan 0.000 0.411 102 K N 3.994 124.313 120.400 -0.136 0.000 2.616 102 K HA 0.805 5.125 4.320 0.000 0.000 0.255 102 K C -2.186 174.354 176.600 -0.099 0.000 0.995 102 K CA -0.253 55.979 56.287 -0.092 0.000 0.860 102 K CB 1.961 34.436 32.500 -0.043 0.000 1.264 102 K HN 0.733 nan 8.250 nan 0.000 0.451 103 A N 3.874 126.634 122.820 -0.101 0.000 2.486 103 A HA 0.673 4.994 4.320 0.000 0.000 0.300 103 A C -1.460 176.083 177.584 -0.067 0.000 1.048 103 A CA -0.709 51.275 52.037 -0.088 0.000 0.696 103 A CB 1.507 20.440 19.000 -0.113 0.000 1.278 103 A HN 0.765 nan 8.150 nan 0.000 0.405 104 E N 0.232 120.401 120.200 -0.051 0.000 2.369 104 E HA 0.651 5.001 4.350 0.000 0.000 0.270 104 E C 0.093 176.673 176.600 -0.033 0.000 0.909 104 E CA -0.363 56.013 56.400 -0.040 0.000 0.775 104 E CB 2.182 31.863 29.700 -0.031 0.000 1.270 104 E HN 1.910 nan 8.360 nan 0.000 0.445 105 G N 1.766 110.550 108.800 -0.027 0.000 2.860 105 G HA2 -0.183 3.777 3.960 0.000 0.000 0.553 105 G HA3 -0.183 3.777 3.960 0.000 0.000 0.553 105 G C -2.603 172.285 174.900 -0.021 0.000 1.439 105 G CA -1.262 43.826 45.100 -0.021 0.000 0.879 105 G HN 0.401 nan 8.290 nan 0.000 0.545 106 P HA 0.135 nan 4.420 nan 0.000 0.237 106 P C -0.056 177.237 177.300 -0.012 0.000 1.149 106 P CA 1.122 64.216 63.100 -0.010 0.000 1.254 106 P CB 0.007 31.705 31.700 -0.005 0.000 1.382 107 K N 2.089 122.477 120.400 -0.020 0.000 2.527 107 K HA 0.247 4.567 4.320 0.000 0.000 0.260 107 K C -0.867 175.711 176.600 -0.037 0.000 0.937 107 K CA -0.639 55.631 56.287 -0.027 0.000 0.826 107 K CB 1.939 34.415 32.500 -0.040 0.000 1.359 107 K HN 0.100 nan 8.250 nan 0.000 0.434 108 E N 2.738 122.917 120.200 -0.035 0.000 1.986 108 E HA 0.133 4.483 4.350 0.000 0.000 0.264 108 E C -0.423 176.102 176.600 -0.125 0.000 1.023 108 E CA -0.510 55.853 56.400 -0.063 0.000 0.834 108 E CB 1.220 30.930 29.700 0.016 0.000 1.111 108 E HN 0.246 nan 8.360 nan 0.000 0.417 109 V N 4.280 124.091 119.914 -0.172 0.000 2.452 109 V HA -0.097 4.023 4.120 0.000 0.000 0.286 109 V C 0.508 176.484 176.094 -0.196 0.000 0.995 109 V CA 0.707 62.896 62.300 -0.184 0.000 1.116 109 V CB -0.653 31.048 31.823 -0.202 0.000 0.954 109 V HN 0.458 nan 8.190 nan 0.000 0.473 110 K N 3.618 123.947 120.400 -0.118 0.000 2.238 110 K HA 0.692 5.012 4.320 0.000 0.000 0.239 110 K C 1.222 177.838 176.600 0.027 0.000 0.987 110 K CA -0.326 55.938 56.287 -0.039 0.000 0.857 110 K CB 1.611 34.114 32.500 0.006 0.000 1.154 110 K HN 0.481 nan 8.250 nan 0.000 0.439 111 A N 1.551 124.458 122.820 0.146 0.000 2.076 111 A HA -0.188 4.132 4.320 0.000 0.000 0.220 111 A C 1.913 179.692 177.584 0.326 0.000 1.160 111 A CA 1.435 53.682 52.037 0.349 0.000 0.653 111 A CB -0.662 18.497 19.000 0.265 0.000 0.801 111 A HN 0.817 nan 8.150 nan 0.000 0.455 112 R N -0.518 120.077 120.500 0.157 0.000 2.280 112 R HA -0.089 4.251 4.340 0.000 0.000 0.207 112 R C 0.168 176.527 176.300 0.098 0.000 1.043 112 R CA 1.417 57.592 56.100 0.125 0.000 1.006 112 R CB -0.510 29.834 30.300 0.073 0.000 0.885 112 R HN 0.274 nan 8.270 nan 0.000 0.467 113 D N 0.803 121.220 120.400 0.028 0.000 2.312 113 D HA -0.023 4.617 4.640 0.000 0.000 0.211 113 D C 0.010 176.244 176.300 -0.110 0.000 0.964 113 D CA 0.540 54.489 54.000 -0.086 0.000 0.877 113 D CB -0.194 40.483 40.800 -0.205 0.000 0.924 113 D HN 0.119 nan 8.370 nan 0.000 0.515 114 F N 1.175 121.131 119.950 0.010 0.000 2.529 114 F HA 0.060 4.587 4.527 0.000 0.000 0.365 114 F C 0.748 176.558 175.800 0.016 0.000 1.102 114 F CA -1.153 56.855 58.000 0.015 0.000 1.271 114 F CB 0.272 39.285 39.000 0.023 0.000 1.120 114 F HN -0.204 nan 8.300 nan 0.000 0.579 115 L N 2.990 124.325 121.223 0.186 0.000 2.455 115 L HA 0.369 4.709 4.340 0.000 0.000 0.272 115 L C -2.556 174.386 176.870 0.120 0.000 1.174 115 L CA -2.022 52.886 54.840 0.114 0.000 0.869 115 L CB -1.109 40.995 42.059 0.076 0.000 1.130 115 L HN 0.281 nan 8.230 nan 0.000 0.474 116 P HA 0.133 nan 4.420 nan 0.000 0.264 116 P C -0.684 176.648 177.300 0.053 0.000 1.183 116 P CA -0.037 63.105 63.100 0.071 0.000 0.763 116 P CB 0.726 32.459 31.700 0.054 0.000 0.807 117 V N 3.063 123.005 119.914 0.047 0.000 2.513 117 V HA 0.349 4.469 4.120 0.000 0.000 0.299 117 V C 1.338 177.446 176.094 0.024 0.000 1.035 117 V CA -0.041 62.275 62.300 0.026 0.000 0.889 117 V CB 1.152 32.983 31.823 0.013 0.000 0.988 117 V HN 0.696 nan 8.190 nan 0.000 0.440 118 A N 3.087 125.914 122.820 0.011 0.000 1.881 118 A HA -0.222 4.098 4.320 0.000 0.000 0.219 118 A C 1.581 179.177 177.584 0.020 0.000 1.215 118 A CA 2.597 54.641 52.037 0.012 0.000 0.648 118 A CB -0.403 18.597 19.000 0.000 0.000 0.832 118 A HN 0.844 nan 8.150 nan 0.000 0.455 119 D N -1.657 118.753 120.400 0.016 0.000 2.360 119 D HA 0.237 4.877 4.640 0.000 0.000 0.210 119 D C -0.038 176.315 176.300 0.088 0.000 1.047 119 D CA 0.153 54.177 54.000 0.040 0.000 0.854 119 D CB 0.370 41.185 40.800 0.024 0.000 0.936 119 D HN 0.161 nan 8.370 nan 0.000 0.514 120 V N 1.045 121.013 119.914 0.089 0.000 2.532 120 V HA 0.346 4.466 4.120 0.000 0.000 0.295 120 V C 0.155 176.313 176.094 0.107 0.000 1.041 120 V CA -0.826 61.571 62.300 0.162 0.000 0.926 120 V CB 2.197 34.130 31.823 0.183 0.000 0.992 120 V HN -0.012 nan 8.190 nan 0.000 0.457 121 E N 3.916 124.177 120.200 0.101 0.000 2.288 121 E HA 0.591 4.941 4.350 0.000 0.000 0.268 121 E C -1.586 175.038 176.600 0.040 0.000 0.885 121 E CA -0.827 55.609 56.400 0.060 0.000 0.767 121 E CB 2.192 31.919 29.700 0.045 0.000 1.220 121 E HN 0.629 nan 8.360 nan 0.000 0.427 122 I N 5.107 125.698 120.570 0.035 0.000 2.330 122 I HA 0.108 4.278 4.170 0.000 0.000 0.286 122 I C 1.054 177.189 176.117 0.030 0.000 1.025 122 I CA -0.649 60.664 61.300 0.022 0.000 1.197 122 I CB 1.241 39.261 38.000 0.033 0.000 1.358 122 I HN 0.652 nan 8.210 nan 0.000 0.467 123 M N 3.214 122.825 119.600 0.019 0.000 2.492 123 M HA 0.009 4.489 4.480 0.000 0.000 0.262 123 M C 0.850 177.172 176.300 0.037 0.000 1.090 123 M CA 0.946 56.262 55.300 0.027 0.000 1.110 123 M CB -0.781 31.831 32.600 0.019 0.000 1.407 123 M HN 0.447 nan 8.290 nan 0.000 0.470 124 N N 0.953 119.677 118.700 0.040 0.000 2.839 124 N HA 0.172 4.912 4.740 0.000 0.000 0.314 124 N C -2.028 173.526 175.510 0.074 0.000 1.449 124 N CA -1.524 51.558 53.050 0.053 0.000 1.050 124 N CB 0.606 39.122 38.487 0.048 0.000 1.364 124 N HN 0.019 nan 8.380 nan 0.000 0.512 125 P HA -0.066 nan 4.420 nan 0.000 0.213 125 P C 0.723 178.077 177.300 0.090 0.000 1.170 125 P CA 1.109 64.262 63.100 0.089 0.000 0.898 125 P CB 0.376 32.119 31.700 0.072 0.000 0.787 126 D N -0.700 119.745 120.400 0.076 0.000 2.384 126 D HA -0.049 4.591 4.640 0.000 0.000 0.222 126 D C 0.974 177.333 176.300 0.099 0.000 0.976 126 D CA 0.231 54.278 54.000 0.079 0.000 0.915 126 D CB -0.548 40.292 40.800 0.068 0.000 0.896 126 D HN 0.078 nan 8.370 nan 0.000 0.523 127 L N 1.255 122.539 121.223 0.102 0.000 2.536 127 L HA -0.074 4.266 4.340 0.000 0.000 0.294 127 L C -0.132 176.826 176.870 0.147 0.000 1.257 127 L CA 0.265 55.177 54.840 0.120 0.000 0.850 127 L CB 0.220 42.345 42.059 0.110 0.000 1.105 127 L HN -0.049 nan 8.230 nan 0.000 0.517 128 H N 4.396 123.499 119.070 0.056 0.000 2.623 128 H HA 0.360 4.916 4.556 0.000 0.000 0.299 128 H C 0.600 175.957 175.328 0.049 0.000 1.052 128 H CA -0.582 55.493 56.048 0.045 0.000 1.231 128 H CB 0.540 30.321 29.762 0.032 0.000 1.389 128 H HN 0.635 nan 8.280 nan 0.000 0.469 129 I N 2.970 123.412 120.570 -0.214 0.000 2.270 129 I HA 0.238 4.408 4.170 0.000 0.000 0.239 129 I C 0.959 176.939 176.117 -0.228 0.000 1.080 129 I CA 1.093 62.315 61.300 -0.129 0.000 1.383 129 I CB -0.756 37.196 38.000 -0.081 0.000 1.097 129 I HN 0.640 nan 8.210 nan 0.000 0.420 130 A N -0.048 122.526 122.820 -0.411 0.000 2.610 130 A HA 0.572 4.892 4.320 0.000 0.000 0.291 130 A C -0.515 176.938 177.584 -0.218 0.000 1.086 130 A CA -0.219 51.674 52.037 -0.240 0.000 0.677 130 A CB 0.929 19.862 19.000 -0.112 0.000 1.278 130 A HN 0.200 nan 8.150 nan 0.000 0.414 131 T N 0.145 114.686 114.554 -0.021 0.000 3.042 131 T HA 0.589 4.939 4.350 0.000 0.000 0.356 131 T C -0.589 174.114 174.700 0.005 0.000 1.233 131 T CA -0.365 61.755 62.100 0.032 0.000 1.038 131 T CB -0.390 68.548 68.868 0.117 0.000 1.089 131 T HN 0.391 nan 8.240 nan 0.000 0.531 132 L N 2.518 123.728 121.223 -0.021 0.000 2.395 132 L HA 0.559 4.899 4.340 0.000 0.000 0.269 132 L C 0.757 177.621 176.870 -0.010 0.000 1.133 132 L CA 0.045 54.871 54.840 -0.022 0.000 0.812 132 L CB 0.912 42.948 42.059 -0.038 0.000 1.125 132 L HN 0.723 nan 8.230 nan 0.000 0.452 133 E N 0.417 120.612 120.200 -0.008 0.000 2.819 133 E HA 0.289 4.639 4.350 0.000 0.000 0.241 133 E C -0.631 175.964 176.600 -0.008 0.000 0.987 133 E CA -0.847 55.550 56.400 -0.004 0.000 1.024 133 E CB 0.820 30.520 29.700 -0.001 0.000 1.448 133 E HN 0.450 nan 8.360 nan 0.000 0.484 134 E N -0.315 119.881 120.200 -0.006 0.000 2.398 134 E HA 0.155 4.505 4.350 0.000 0.000 0.263 134 E C 0.070 176.665 176.600 -0.010 0.000 1.046 134 E CA 0.715 57.110 56.400 -0.007 0.000 0.908 134 E CB 0.736 30.433 29.700 -0.005 0.000 0.963 134 E HN 0.791 nan 8.360 nan 0.000 0.431 135 G N 2.244 111.037 108.800 -0.011 0.000 2.305 135 G HA2 -0.241 3.719 3.960 0.000 0.000 0.287 135 G HA3 -0.241 3.719 3.960 0.000 0.000 0.287 135 G C 0.517 175.407 174.900 -0.017 0.000 1.036 135 G CA 0.299 45.391 45.100 -0.013 0.000 0.887 135 G HN 0.640 nan 8.290 nan 0.000 0.505 136 G N -0.046 108.741 108.800 -0.020 0.000 2.504 136 G HA2 0.564 4.524 3.960 0.000 0.000 0.326 136 G HA3 0.564 4.524 3.960 0.000 0.000 0.326 136 G C 0.186 175.065 174.900 -0.034 0.000 1.073 136 G CA -0.683 44.401 45.100 -0.026 0.000 1.030 136 G HN 0.267 nan 8.290 nan 0.000 0.448 137 R N 1.754 122.233 120.500 -0.035 0.000 2.265 137 R HA 0.487 4.827 4.340 0.000 0.000 0.319 137 R C -1.248 175.021 176.300 -0.052 0.000 1.006 137 R CA -0.871 55.205 56.100 -0.040 0.000 0.880 137 R CB 1.729 32.009 30.300 -0.033 0.000 1.077 137 R HN 0.418 nan 8.270 nan 0.000 0.454 138 L N 3.554 124.742 121.223 -0.059 0.000 2.611 138 L HA 0.339 4.679 4.340 0.000 0.000 0.263 138 L C -1.458 175.369 176.870 -0.072 0.000 0.969 138 L CA -0.342 54.454 54.840 -0.072 0.000 0.894 138 L CB 1.466 43.476 42.059 -0.082 0.000 1.229 138 L HN 0.583 nan 8.230 nan 0.000 0.416 139 N N 5.643 124.308 118.700 -0.059 0.000 2.491 139 N HA 0.792 5.532 4.740 0.000 0.000 0.274 139 N C -0.948 174.558 175.510 -0.007 0.000 1.023 139 N CA -0.549 52.484 53.050 -0.029 0.000 0.902 139 N CB 1.038 39.525 38.487 -0.000 0.000 1.267 139 N HN 0.646 nan 8.380 nan 0.000 0.503 140 M N 0.242 119.851 119.600 0.014 0.000 2.691 140 M HA 0.636 5.116 4.480 0.000 0.000 0.293 140 M C -1.446 174.948 176.300 0.157 0.000 1.259 140 M CA -0.685 54.660 55.300 0.075 0.000 0.827 140 M CB 2.429 35.053 32.600 0.042 0.000 1.753 140 M HN 0.194 nan 8.290 nan 0.000 0.465 141 E N 1.857 122.183 120.200 0.210 0.000 2.235 141 E HA 0.466 4.816 4.350 0.000 0.000 0.252 141 E C -1.231 175.475 176.600 0.178 0.000 0.886 141 E CA -0.927 55.592 56.400 0.198 0.000 0.767 141 E CB 2.685 32.487 29.700 0.171 0.000 1.205 141 E HN 0.618 nan 8.360 nan 0.000 0.421 142 V N 1.684 121.705 119.914 0.178 0.000 2.370 142 V HA 0.508 4.628 4.120 0.000 0.000 0.283 142 V C -0.022 176.096 176.094 0.040 0.000 1.023 142 V CA -0.791 61.574 62.300 0.109 0.000 0.857 142 V CB 1.379 33.273 31.823 0.117 0.000 0.985 142 V HN 0.637 nan 8.190 nan 0.000 0.443 143 R N 4.127 124.645 120.500 0.030 0.000 2.707 143 R HA 0.737 5.077 4.340 0.000 0.000 0.270 143 R C -1.171 175.139 176.300 0.017 0.000 1.083 143 R CA -0.184 55.919 56.100 0.006 0.000 1.182 143 R CB 1.401 31.696 30.300 -0.008 0.000 1.084 143 R HN 0.741 nan 8.270 nan 0.000 0.528 144 V N 2.293 122.227 119.914 0.033 0.000 2.851 144 V HA 0.347 4.467 4.120 0.000 0.000 0.307 144 V C -1.359 174.832 176.094 0.162 0.000 1.129 144 V CA -0.802 61.570 62.300 0.120 0.000 0.932 144 V CB 2.326 34.261 31.823 0.186 0.000 1.024 144 V HN 0.932 nan 8.190 nan 0.000 0.426 145 D N 1.507 122.038 120.400 0.218 0.000 2.592 145 D HA 0.569 5.209 4.640 0.000 0.000 0.263 145 D C -0.867 175.460 176.300 0.046 0.000 1.132 145 D CA -0.763 53.325 54.000 0.146 0.000 0.996 145 D CB 1.584 42.403 40.800 0.031 0.000 1.442 145 D HN 0.378 nan 8.370 nan 0.000 0.486 146 R N 0.798 121.251 120.500 -0.079 0.000 2.310 146 R HA 0.737 5.077 4.340 0.000 0.000 0.324 146 R C -0.660 175.291 176.300 -0.581 0.000 0.955 146 R CA -0.342 55.597 56.100 -0.268 0.000 0.830 146 R CB 0.675 30.993 30.300 0.030 0.000 1.154 146 R HN 0.659 nan 8.270 nan 0.000 0.458 147 G N 1.549 109.644 108.800 -1.175 0.000 2.947 147 G HA2 0.577 4.537 3.960 0.000 0.000 0.293 147 G HA3 0.577 4.537 3.960 0.000 0.000 0.293 147 G C -1.390 173.254 174.900 -0.427 0.000 1.243 147 G CA -0.213 44.293 45.100 -0.988 0.000 0.802 147 G HN 0.400 nan 8.290 nan 0.000 0.560 148 V N -2.222 117.792 119.914 0.166 0.000 2.888 148 V HA 0.900 5.020 4.120 0.000 0.000 0.309 148 V C 0.790 177.145 176.094 0.434 0.000 1.114 148 V CA 0.127 62.621 62.300 0.324 0.000 0.940 148 V CB 0.641 32.556 31.823 0.154 0.000 1.021 148 V HN 2.625 nan 8.190 nan 0.000 0.426 149 G N 2.089 111.083 108.800 0.323 0.000 2.562 149 G HA2 -0.230 3.730 3.960 0.000 0.000 0.250 149 G HA3 -0.230 3.730 3.960 0.000 0.000 0.250 149 G C -0.976 174.001 174.900 0.127 0.000 1.269 149 G CA 0.559 45.786 45.100 0.213 0.000 0.919 149 G HN 2.044 nan 8.290 nan 0.000 0.574 150 Y N -0.446 119.833 120.300 -0.035 0.000 2.341 150 Y HA 0.620 5.170 4.550 0.000 0.000 0.337 150 Y C -0.129 175.703 175.900 -0.113 0.000 1.014 150 Y CA -0.784 57.236 58.100 -0.133 0.000 1.111 150 Y CB 1.956 40.364 38.460 -0.088 0.000 1.194 150 Y HN 0.570 nan 8.280 nan 0.000 0.462 151 V N 9.085 128.571 119.914 -0.713 0.000 2.419 151 V HA 0.340 4.460 4.120 0.000 0.000 0.287 151 V C -2.345 173.297 176.094 -0.753 0.000 1.017 151 V CA -2.206 59.813 62.300 -0.468 0.000 0.844 151 V CB 1.550 33.261 31.823 -0.187 0.000 1.011 151 V HN 0.733 nan 8.190 nan 0.000 0.429 152 P HA 0.052 nan 4.420 nan 0.000 0.265 152 P C 0.737 177.722 177.300 -0.525 0.000 1.187 152 P CA 0.223 63.121 63.100 -0.337 0.000 0.766 152 P CB 0.841 32.528 31.700 -0.022 0.000 0.820 153 A N 3.131 125.706 122.820 -0.408 0.000 2.076 153 A HA -0.218 4.102 4.320 0.000 0.000 0.220 153 A C 1.767 179.207 177.584 -0.240 0.000 1.160 153 A CA 1.667 53.472 52.037 -0.386 0.000 0.653 153 A CB -0.869 18.086 19.000 -0.075 0.000 0.801 153 A HN 0.527 nan 8.150 nan 0.000 0.455 154 E N -0.221 119.884 120.200 -0.159 0.000 2.072 154 E HA -0.086 4.264 4.350 0.000 0.000 0.190 154 E C 1.998 178.554 176.600 -0.073 0.000 0.982 154 E CA 1.306 57.667 56.400 -0.065 0.000 0.803 154 E CB -0.155 29.531 29.700 -0.023 0.000 0.755 154 E HN 0.632 nan 8.360 nan 0.000 0.453 155 K N -0.004 120.315 120.400 -0.134 0.000 2.026 155 K HA -0.168 4.152 4.320 0.000 0.000 0.208 155 K C 2.241 178.829 176.600 -0.019 0.000 1.048 155 K CA 1.758 57.999 56.287 -0.076 0.000 0.929 155 K CB -0.119 32.333 32.500 -0.081 0.000 0.713 155 K HN 0.480 nan 8.250 nan 0.000 0.439 156 H N -2.032 117.040 119.070 0.003 0.000 2.329 156 H HA 0.123 4.679 4.556 0.000 0.000 0.306 156 H C 0.785 176.122 175.328 0.016 0.000 1.062 156 H CA 0.476 56.534 56.048 0.016 0.000 1.364 156 H CB -0.339 29.438 29.762 0.025 0.000 1.409 156 H HN 0.252 nan 8.280 nan 0.000 0.519 157 G N 3.235 112.239 108.800 0.340 0.000 2.438 157 G HA2 -0.209 3.751 3.960 0.000 0.000 0.272 157 G HA3 -0.209 3.751 3.960 0.000 0.000 0.272 157 G C -0.325 174.656 174.900 0.134 0.000 0.991 157 G CA 0.164 45.380 45.100 0.193 0.000 1.348 157 G HN 0.326 nan 8.290 nan 0.000 0.483 158 I N 1.051 121.679 120.570 0.097 0.000 2.519 158 I HA 0.288 4.458 4.170 0.000 0.000 0.287 158 I C 0.860 176.984 176.117 0.012 0.000 1.047 158 I CA -0.104 61.190 61.300 -0.011 0.000 1.381 158 I CB 1.361 39.285 38.000 -0.128 0.000 1.417 158 I HN 0.436 nan 8.210 nan 0.000 0.540 159 K N 4.581 124.980 120.400 -0.001 0.000 2.762 159 K HA 0.308 4.628 4.320 0.000 0.000 0.180 159 K C -0.403 176.186 176.600 -0.019 0.000 1.067 159 K CA -0.330 55.958 56.287 0.002 0.000 0.973 159 K CB 0.602 33.106 32.500 0.007 0.000 1.290 159 K HN 0.391 nan 8.250 nan 0.000 0.604 160 D N 0.942 121.325 120.400 -0.028 0.000 2.197 160 D HA -0.007 4.633 4.640 0.000 0.000 0.212 160 D C 0.136 176.382 176.300 -0.091 0.000 0.963 160 D CA 0.593 54.559 54.000 -0.057 0.000 0.864 160 D CB 0.317 41.080 40.800 -0.062 0.000 1.009 160 D HN 0.099 nan 8.370 nan 0.000 0.479 161 R N 0.304 120.740 120.500 -0.106 0.000 2.513 161 R HA 0.343 4.683 4.340 0.000 0.000 0.301 161 R C 0.821 177.100 176.300 -0.035 0.000 0.968 161 R CA -0.416 55.579 56.100 -0.174 0.000 0.872 161 R CB 1.997 31.975 30.300 -0.536 0.000 1.177 161 R HN 0.079 nan 8.270 nan 0.000 0.444 162 I N 0.820 121.383 120.570 -0.012 0.000 2.236 162 I HA -0.334 3.836 4.170 0.000 0.000 0.249 162 I C 0.779 176.958 176.117 0.103 0.000 1.102 162 I CA 1.835 63.161 61.300 0.043 0.000 1.365 162 I CB -0.172 37.849 38.000 0.035 0.000 1.051 162 I HN 0.582 nan 8.210 nan 0.000 0.420 163 N N 1.108 119.921 118.700 0.188 0.000 2.398 163 N HA 0.298 5.038 4.740 0.000 0.000 0.188 163 N C 0.727 176.375 175.510 0.230 0.000 1.122 163 N CA 0.194 53.377 53.050 0.221 0.000 0.866 163 N CB 0.102 38.757 38.487 0.279 0.000 0.970 163 N HN 0.568 nan 8.380 nan 0.000 0.462 164 A N 1.271 124.255 122.820 0.274 0.000 2.386 164 A HA 0.384 4.704 4.320 0.000 0.000 0.246 164 A C 0.131 177.780 177.584 0.109 0.000 1.089 164 A CA -0.065 52.110 52.037 0.230 0.000 0.790 164 A CB 0.086 19.196 19.000 0.182 0.000 1.042 164 A HN 0.330 nan 8.150 nan 0.000 0.497 165 I N -1.434 119.180 120.570 0.073 0.000 2.478 165 I HA 0.517 4.687 4.170 0.000 0.000 0.287 165 I C -3.011 173.130 176.117 0.040 0.000 1.042 165 I CA -2.510 58.810 61.300 0.033 0.000 1.067 165 I CB 2.095 40.082 38.000 -0.021 0.000 1.233 165 I HN 0.215 nan 8.210 nan 0.000 0.431 166 P HA 0.271 nan 4.420 nan 0.000 0.274 166 P C -0.635 176.724 177.300 0.099 0.000 1.231 166 P CA -0.229 62.935 63.100 0.107 0.000 0.790 166 P CB 1.294 33.106 31.700 0.187 0.000 0.951 167 V N -0.567 119.433 119.914 0.144 0.000 2.864 167 V HA 0.417 4.537 4.120 0.000 0.000 0.314 167 V C -0.101 176.038 176.094 0.074 0.000 1.073 167 V CA -1.021 61.326 62.300 0.077 0.000 0.956 167 V CB 1.727 33.576 31.823 0.043 0.000 1.023 167 V HN 0.343 nan 8.190 nan 0.000 0.435 168 D N 2.405 122.775 120.400 -0.050 0.000 2.450 168 D HA 0.363 5.003 4.640 0.000 0.000 0.247 168 D C 0.249 176.376 176.300 -0.288 0.000 1.162 168 D CA 0.496 54.357 54.000 -0.233 0.000 0.879 168 D CB 1.706 42.407 40.800 -0.166 0.000 1.163 168 D HN 0.940 nan 8.370 nan 0.000 0.472 169 A N 2.839 125.378 122.820 -0.469 0.000 2.279 169 A HA 0.417 4.737 4.320 0.000 0.000 0.306 169 A C -0.083 176.927 177.584 -0.957 0.000 1.300 169 A CA -0.656 51.006 52.037 -0.624 0.000 0.925 169 A CB 0.296 18.968 19.000 -0.547 0.000 1.152 169 A HN 0.336 nan 8.150 nan 0.000 0.544 170 V N 1.662 121.181 119.914 -0.658 0.000 2.304 170 V HA 0.414 4.534 4.120 0.000 0.000 0.278 170 V C -0.278 175.661 176.094 -0.259 0.000 1.018 170 V CA -0.302 61.772 62.300 -0.377 0.000 0.814 170 V CB -0.060 31.736 31.823 -0.044 0.000 1.021 170 V HN 0.733 nan 8.190 nan 0.000 0.440 171 F N 1.043 121.023 119.950 0.049 0.000 2.731 171 F HA 0.258 4.785 4.527 0.000 0.000 0.298 171 F C 1.765 177.588 175.800 0.038 0.000 1.106 171 F CA -0.100 57.919 58.000 0.031 0.000 1.329 171 F CB 0.095 39.110 39.000 0.025 0.000 1.100 171 F HN 0.495 nan 8.300 nan 0.000 0.592 172 S N 3.028 118.843 115.700 0.193 0.000 2.507 172 S HA 0.082 4.552 4.470 0.000 0.000 0.299 172 S C -1.501 173.172 174.600 0.121 0.000 1.214 172 S CA -1.072 57.217 58.200 0.148 0.000 1.137 172 S CB 0.486 63.760 63.200 0.122 0.000 1.009 172 S HN -0.069 nan 8.310 nan 0.000 0.512 173 P HA -0.054 nan 4.420 nan 0.000 0.221 173 P C -0.193 177.173 177.300 0.112 0.000 1.145 173 P CA 0.561 63.716 63.100 0.091 0.000 0.795 173 P CB 0.031 31.771 31.700 0.066 0.000 0.775 174 V N 1.228 121.215 119.914 0.122 0.000 2.439 174 V HA 0.069 4.189 4.120 0.000 0.000 0.271 174 V C 1.741 177.924 176.094 0.148 0.000 1.040 174 V CA 0.243 62.635 62.300 0.154 0.000 1.002 174 V CB 0.725 32.636 31.823 0.147 0.000 1.000 174 V HN 0.073 nan 8.190 nan 0.000 0.477 175 R N 3.506 124.114 120.500 0.179 0.000 2.080 175 R HA 0.125 4.465 4.340 0.000 0.000 0.222 175 R C 0.649 176.991 176.300 0.070 0.000 1.107 175 R CA 0.727 56.896 56.100 0.115 0.000 0.980 175 R CB 0.239 30.608 30.300 0.114 0.000 0.879 175 R HN 0.842 nan 8.270 nan 0.000 0.439 176 R N -1.166 119.424 120.500 0.149 0.000 2.634 176 R HA 0.387 4.727 4.340 0.000 0.000 0.263 176 R C -1.572 174.929 176.300 0.334 0.000 1.060 176 R CA -0.681 55.462 56.100 0.072 0.000 0.898 176 R CB 1.281 31.423 30.300 -0.264 0.000 1.253 176 R HN -0.200 nan 8.270 nan 0.000 0.461 177 V N 0.749 120.825 119.914 0.270 0.000 2.815 177 V HA 0.988 5.109 4.120 0.000 0.000 0.314 177 V C -0.486 175.830 176.094 0.370 0.000 1.064 177 V CA -0.309 62.225 62.300 0.391 0.000 0.952 177 V CB 1.759 33.752 31.823 0.285 0.000 1.020 177 V HN 1.062 nan 8.190 nan 0.000 0.439 178 A N 3.207 126.310 122.820 0.472 0.000 2.555 178 A HA 0.859 5.179 4.320 0.000 0.000 0.297 178 A C -1.339 176.485 177.584 0.401 0.000 1.060 178 A CA -0.485 51.763 52.037 0.351 0.000 0.710 178 A CB 1.427 20.633 19.000 0.343 0.000 1.282 178 A HN 1.370 nan 8.150 nan 0.000 0.399 179 F N -0.044 120.006 119.950 0.165 0.000 2.578 179 F HA 0.830 5.357 4.527 0.000 0.000 0.311 179 F C -0.536 175.333 175.800 0.115 0.000 1.094 179 F CA -0.676 57.411 58.000 0.145 0.000 0.923 179 F CB 1.643 40.716 39.000 0.122 0.000 1.230 179 F HN 0.541 nan 8.300 nan 0.000 0.450 180 Q N 2.435 122.380 119.800 0.242 0.000 2.365 180 Q HA 0.702 5.042 4.340 0.000 0.000 0.269 180 Q C -1.509 174.614 176.000 0.204 0.000 1.061 180 Q CA -1.380 54.500 55.803 0.129 0.000 0.816 180 Q CB 3.367 32.163 28.738 0.098 0.000 1.325 180 Q HN 0.679 nan 8.270 nan 0.000 0.446 181 V N 2.429 122.439 119.914 0.160 0.000 2.305 181 V HA 0.200 4.320 4.120 0.000 0.000 0.275 181 V C -0.470 175.687 176.094 0.104 0.000 1.020 181 V CA -0.670 61.726 62.300 0.161 0.000 0.811 181 V CB 0.799 32.737 31.823 0.193 0.000 1.031 181 V HN 0.740 nan 8.190 nan 0.000 0.439 182 E N 1.611 121.865 120.200 0.091 0.000 2.191 182 E HA 0.560 4.910 4.350 0.000 0.000 0.274 182 E C -1.194 175.443 176.600 0.061 0.000 0.948 182 E CA -0.960 55.479 56.400 0.066 0.000 0.802 182 E CB 1.753 31.487 29.700 0.057 0.000 1.137 182 E HN 0.583 nan 8.360 nan 0.000 0.397 183 D N 1.395 121.826 120.400 0.050 0.000 2.423 183 D HA 0.112 4.752 4.640 0.000 0.000 0.238 183 D C -0.383 175.940 176.300 0.038 0.000 1.142 183 D CA 0.513 54.539 54.000 0.044 0.000 0.884 183 D CB 0.899 41.721 40.800 0.036 0.000 1.199 183 D HN 0.418 nan 8.370 nan 0.000 0.438 184 T N -0.364 114.211 114.554 0.035 0.000 2.921 184 T HA 0.460 4.810 4.350 0.000 0.000 0.297 184 T C -1.161 173.552 174.700 0.022 0.000 1.013 184 T CA -1.246 60.871 62.100 0.028 0.000 0.990 184 T CB 0.715 69.601 68.868 0.030 0.000 1.023 184 T HN 0.469 nan 8.240 nan 0.000 0.447 185 R N 4.455 124.966 120.500 0.017 0.000 2.608 185 R HA 0.603 4.943 4.340 0.000 0.000 0.277 185 R C -0.900 175.406 176.300 0.010 0.000 1.341 185 R CA -0.493 55.615 56.100 0.013 0.000 1.199 185 R CB -0.625 29.682 30.300 0.012 0.000 1.156 185 R HN 0.346 nan 8.270 nan 0.000 0.558 186 L N 2.411 123.639 121.223 0.009 0.000 2.334 186 L HA 0.403 4.743 4.340 0.000 0.000 0.277 186 L C 1.711 178.583 176.870 0.004 0.000 1.075 186 L CA 0.458 55.301 54.840 0.005 0.000 0.804 186 L CB 1.636 43.697 42.059 0.004 0.000 1.174 186 L HN 0.860 nan 8.230 nan 0.000 0.438 187 G N 1.075 109.876 108.800 0.002 0.000 2.657 187 G HA2 -0.307 3.653 3.960 0.000 0.000 0.224 187 G HA3 -0.307 3.653 3.960 0.000 0.000 0.224 187 G C 1.184 176.085 174.900 0.001 0.000 1.086 187 G CA 1.226 46.327 45.100 0.002 0.000 0.730 187 G HN 0.705 nan 8.290 nan 0.000 0.602 188 Q N -1.188 118.612 119.800 0.000 0.000 2.080 188 Q HA 0.249 4.589 4.340 0.000 0.000 0.195 188 Q C 1.493 177.494 176.000 0.002 0.000 0.989 188 Q CA 0.019 55.822 55.803 -0.000 0.000 0.838 188 Q CB 0.197 28.934 28.738 -0.003 0.000 0.915 188 Q HN 0.211 nan 8.270 nan 0.000 0.482 189 R N -0.753 119.748 120.500 0.002 0.000 2.758 189 R HA 0.293 4.633 4.340 0.000 0.000 0.265 189 R C 0.216 176.520 176.300 0.007 0.000 1.016 189 R CA 0.169 56.272 56.100 0.004 0.000 1.040 189 R CB 1.359 31.662 30.300 0.004 0.000 1.152 189 R HN 0.268 nan 8.270 nan 0.000 0.503 190 T N -0.538 114.022 114.554 0.010 0.000 3.014 190 T HA -0.037 4.313 4.350 0.000 0.000 0.250 190 T C -0.076 174.635 174.700 0.018 0.000 1.060 190 T CA -0.016 62.092 62.100 0.013 0.000 1.040 190 T CB -0.002 68.874 68.868 0.014 0.000 0.971 190 T HN 0.622 nan 8.240 nan 0.000 0.497 191 D N 3.050 123.462 120.400 0.019 0.000 2.367 191 D HA 0.127 4.768 4.640 0.000 0.000 0.255 191 D C -0.431 175.885 176.300 0.028 0.000 1.300 191 D CA 0.122 54.138 54.000 0.027 0.000 0.959 191 D CB 0.149 40.966 40.800 0.029 0.000 1.064 191 D HN 0.332 nan 8.370 nan 0.000 0.509 192 L N 1.754 122.996 121.223 0.032 0.000 2.441 192 L HA 0.261 4.601 4.340 0.000 0.000 0.270 192 L C -0.493 176.407 176.870 0.050 0.000 0.973 192 L CA -1.081 53.778 54.840 0.033 0.000 0.842 192 L CB 1.870 43.943 42.059 0.022 0.000 1.239 192 L HN 0.029 nan 8.230 nan 0.000 0.406 193 D N 2.735 123.175 120.400 0.066 0.000 2.382 193 D HA 0.234 4.874 4.640 0.000 0.000 0.245 193 D C -0.079 176.272 176.300 0.085 0.000 1.120 193 D CA 0.270 54.325 54.000 0.091 0.000 0.890 193 D CB 1.151 42.030 40.800 0.131 0.000 1.201 193 D HN 0.288 nan 8.370 nan 0.000 0.433 194 K N 3.012 123.469 120.400 0.095 0.000 2.616 194 K HA 0.306 4.626 4.320 0.000 0.000 0.241 194 K C -1.549 175.124 176.600 0.122 0.000 0.961 194 K CA -0.789 55.554 56.287 0.094 0.000 0.942 194 K CB 0.673 33.218 32.500 0.074 0.000 1.153 194 K HN 0.269 nan 8.250 nan 0.000 0.452 195 L N 3.367 124.671 121.223 0.136 0.000 2.350 195 L HA 0.510 4.850 4.340 0.000 0.000 0.275 195 L C -0.691 176.285 176.870 0.177 0.000 1.099 195 L CA 0.728 55.669 54.840 0.168 0.000 0.808 195 L CB 1.634 43.781 42.059 0.145 0.000 1.149 195 L HN 0.716 nan 8.230 nan 0.000 0.442 196 T N 6.200 120.880 114.554 0.211 0.000 3.548 196 T HA 0.458 4.808 4.350 0.000 0.000 0.329 196 T C -1.191 173.669 174.700 0.267 0.000 0.960 196 T CA -0.711 61.515 62.100 0.210 0.000 1.041 196 T CB -0.001 68.952 68.868 0.142 0.000 1.065 196 T HN 0.757 nan 8.240 nan 0.000 0.459 197 L N 2.695 124.102 121.223 0.307 0.000 2.322 197 L HA 0.843 5.183 4.340 0.000 0.000 0.281 197 L C -0.312 176.774 176.870 0.360 0.000 1.014 197 L CA -1.233 53.818 54.840 0.352 0.000 0.815 197 L CB 1.421 43.664 42.059 0.307 0.000 1.247 197 L HN 0.492 nan 8.230 nan 0.000 0.421 198 R N 4.712 125.415 120.500 0.338 0.000 2.207 198 R HA 0.671 5.011 4.340 0.000 0.000 0.334 198 R C -0.880 175.547 176.300 0.211 0.000 1.013 198 R CA -0.364 55.856 56.100 0.200 0.000 0.858 198 R CB 1.514 31.910 30.300 0.159 0.000 1.094 198 R HN 0.640 nan 8.270 nan 0.000 0.457 199 I N 2.344 123.010 120.570 0.160 0.000 2.441 199 I HA 0.378 4.548 4.170 0.000 0.000 0.295 199 I C -0.138 176.056 176.117 0.129 0.000 0.994 199 I CA -0.684 60.785 61.300 0.280 0.000 1.144 199 I CB 1.497 39.680 38.000 0.305 0.000 1.314 199 I HN 0.377 nan 8.210 nan 0.000 0.445 200 W N 3.928 125.354 121.300 0.209 0.000 2.570 200 W HA 0.548 5.208 4.660 0.000 0.000 0.337 200 W C -0.535 176.058 176.519 0.124 0.000 1.067 200 W CA -0.433 57.002 57.345 0.149 0.000 1.229 200 W CB 2.461 31.952 29.460 0.053 0.000 1.355 200 W HN 0.323 nan 8.180 nan 0.000 0.555 201 T N 0.980 115.715 114.554 0.301 0.000 3.041 201 T HA -0.014 4.336 4.350 0.000 0.000 0.321 201 T C 0.786 175.579 174.700 0.155 0.000 1.184 201 T CA -0.583 61.636 62.100 0.199 0.000 1.050 201 T CB 1.810 70.769 68.868 0.152 0.000 1.159 201 T HN 0.477 nan 8.240 nan 0.000 0.469 202 D N 1.168 121.640 120.400 0.121 0.000 2.271 202 D HA -0.056 4.585 4.640 0.000 0.000 0.207 202 D C 1.542 177.885 176.300 0.072 0.000 0.983 202 D CA 1.798 55.852 54.000 0.090 0.000 0.878 202 D CB -0.166 40.676 40.800 0.071 0.000 0.920 202 D HN 1.036 nan 8.370 nan 0.000 0.479 203 G N -0.475 108.365 108.800 0.067 0.000 2.352 203 G HA2 -0.325 3.635 3.960 0.000 0.000 0.204 203 G HA3 -0.325 3.635 3.960 0.000 0.000 0.204 203 G C 1.114 176.027 174.900 0.022 0.000 1.004 203 G CA 0.811 45.940 45.100 0.048 0.000 0.648 203 G HN 0.472 nan 8.290 nan 0.000 0.491 204 S N -0.121 115.583 115.700 0.006 0.000 2.369 204 S HA 0.031 4.501 4.470 0.000 0.000 0.225 204 S C 1.694 176.276 174.600 -0.030 0.000 1.043 204 S CA 3.290 61.468 58.200 -0.038 0.000 1.074 204 S CB -0.531 62.636 63.200 -0.055 0.000 0.962 204 S HN 1.931 nan 8.310 nan 0.000 0.433 205 V N -2.020 117.893 119.914 -0.001 0.000 3.302 205 V HA 0.767 4.887 4.120 0.000 0.000 0.304 205 V C 0.051 176.170 176.094 0.041 0.000 1.209 205 V CA -0.519 61.788 62.300 0.012 0.000 1.032 205 V CB 1.248 33.079 31.823 0.013 0.000 1.219 205 V HN 0.247 nan 8.190 nan 0.000 0.469 206 T N 0.490 115.075 114.554 0.053 0.000 2.932 206 T HA 0.561 4.911 4.350 0.000 0.000 0.289 206 T C -2.165 172.603 174.700 0.113 0.000 1.039 206 T CA -1.218 60.929 62.100 0.078 0.000 1.024 206 T CB 1.866 70.775 68.868 0.070 0.000 1.090 206 T HN 0.691 nan 8.240 nan 0.000 0.496 207 P HA -0.121 nan 4.420 nan 0.000 0.213 207 P C 1.626 179.070 177.300 0.241 0.000 1.170 207 P CA 0.576 63.830 63.100 0.256 0.000 0.902 207 P CB 0.058 31.967 31.700 0.348 0.000 0.789 208 L N 0.469 121.927 121.223 0.392 0.000 2.013 208 L HA -0.226 4.114 4.340 0.000 0.000 0.212 208 L C 1.972 178.882 176.870 0.067 0.000 1.073 208 L CA 1.954 56.964 54.840 0.284 0.000 0.753 208 L CB -1.709 40.543 42.059 0.322 0.000 0.890 208 L HN 0.034 nan 8.230 nan 0.000 0.432 209 E N -0.207 120.037 120.200 0.073 0.000 2.038 209 E HA -0.256 4.094 4.350 0.000 0.000 0.195 209 E C 2.170 178.771 176.600 0.002 0.000 1.000 209 E CA 1.335 57.755 56.400 0.032 0.000 0.803 209 E CB -0.520 29.200 29.700 0.034 0.000 0.750 209 E HN 0.634 nan 8.360 nan 0.000 0.448 210 A N 1.667 124.494 122.820 0.012 0.000 1.884 210 A HA -0.234 4.086 4.320 0.000 0.000 0.219 210 A C 2.268 179.821 177.584 -0.051 0.000 1.197 210 A CA 1.627 53.665 52.037 0.001 0.000 0.637 210 A CB -0.826 18.197 19.000 0.038 0.000 0.827 210 A HN 0.230 nan 8.150 nan 0.000 0.450 211 L N 0.651 121.794 121.223 -0.135 0.000 2.042 211 L HA -0.241 4.099 4.340 0.000 0.000 0.210 211 L C 1.999 178.772 176.870 -0.161 0.000 1.076 211 L CA 2.524 57.225 54.840 -0.231 0.000 0.749 211 L CB -0.946 40.788 42.059 -0.541 0.000 0.893 211 L HN 0.563 nan 8.230 nan 0.000 0.432 212 N N -1.281 117.348 118.700 -0.118 0.000 2.025 212 N HA -0.255 4.485 4.740 0.000 0.000 0.194 212 N C 1.689 177.161 175.510 -0.063 0.000 1.044 212 N CA 1.629 54.629 53.050 -0.083 0.000 0.851 212 N CB -0.263 38.199 38.487 -0.040 0.000 1.036 212 N HN 0.514 nan 8.380 nan 0.000 0.422 213 Q N 0.683 120.458 119.800 -0.041 0.000 2.112 213 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 213 Q C 2.319 178.306 176.000 -0.022 0.000 0.987 213 Q CA 1.441 57.229 55.803 -0.024 0.000 0.858 213 Q CB -0.250 28.483 28.738 -0.009 0.000 0.905 213 Q HN 0.433 nan 8.270 nan 0.000 0.420 214 A N 1.301 124.102 122.820 -0.031 0.000 1.851 214 A HA -0.193 4.127 4.320 0.000 0.000 0.216 214 A C 2.438 180.002 177.584 -0.032 0.000 1.195 214 A CA 2.104 54.127 52.037 -0.024 0.000 0.622 214 A CB -1.285 17.691 19.000 -0.040 0.000 0.831 214 A HN 0.363 nan 8.150 nan 0.000 0.444 215 V N -2.388 117.485 119.914 -0.068 0.000 2.546 215 V HA -0.230 3.890 4.120 0.000 0.000 0.254 215 V C 1.989 178.052 176.094 -0.052 0.000 1.076 215 V CA 2.583 64.838 62.300 -0.075 0.000 1.087 215 V CB -0.811 30.940 31.823 -0.119 0.000 0.674 215 V HN 0.476 nan 8.190 nan 0.000 0.470 216 E N 0.670 120.843 120.200 -0.045 0.000 2.072 216 E HA -0.013 4.337 4.350 0.000 0.000 0.190 216 E C 2.134 178.722 176.600 -0.020 0.000 0.982 216 E CA 1.723 58.099 56.400 -0.040 0.000 0.803 216 E CB -0.239 29.436 29.700 -0.041 0.000 0.755 216 E HN 0.758 nan 8.360 nan 0.000 0.453 217 I N 0.857 121.435 120.570 0.014 0.000 2.361 217 I HA -0.254 3.916 4.170 0.000 0.000 0.251 217 I C 2.332 178.543 176.117 0.157 0.000 1.133 217 I CA 0.497 61.841 61.300 0.074 0.000 1.413 217 I CB -0.173 37.891 38.000 0.107 0.000 1.073 217 I HN 0.096 nan 8.210 nan 0.000 0.424 218 L N 0.927 122.208 121.223 0.096 0.000 2.131 218 L HA -0.073 4.268 4.340 0.000 0.000 0.206 218 L C 2.517 179.432 176.870 0.074 0.000 1.087 218 L CA 1.585 56.488 54.840 0.104 0.000 0.767 218 L CB -0.875 41.199 42.059 0.024 0.000 0.917 218 L HN 0.127 nan 8.230 nan 0.000 0.441 219 R N -0.196 120.306 120.500 0.003 0.000 2.062 219 R HA -0.175 4.165 4.340 0.000 0.000 0.231 219 R C 2.147 178.407 176.300 -0.066 0.000 1.136 219 R CA 1.769 57.846 56.100 -0.038 0.000 0.948 219 R CB -0.340 29.923 30.300 -0.061 0.000 0.845 219 R HN 0.479 nan 8.270 nan 0.000 0.430 220 E N -0.684 119.449 120.200 -0.111 0.000 2.160 220 E HA -0.219 4.131 4.350 0.000 0.000 0.195 220 E C 1.921 178.273 176.600 -0.413 0.000 0.991 220 E CA 1.054 57.289 56.400 -0.275 0.000 0.810 220 E CB -0.037 29.491 29.700 -0.286 0.000 0.742 220 E HN 0.478 nan 8.360 nan 0.000 0.466 221 H N -0.529 118.482 119.070 -0.098 0.000 2.470 221 H HA -0.022 4.534 4.556 0.000 0.000 0.289 221 H C 1.873 177.372 175.328 0.285 0.000 1.033 221 H CA 0.598 56.734 56.048 0.147 0.000 1.331 221 H CB 0.347 30.246 29.762 0.229 0.000 1.414 221 H HN 0.136 nan 8.280 nan 0.000 0.545 222 L N 0.578 121.938 121.223 0.229 0.000 2.395 222 L HA -0.055 4.285 4.340 0.000 0.000 0.218 222 L C 1.867 178.813 176.870 0.127 0.000 1.130 222 L CA 1.001 55.896 54.840 0.092 0.000 0.826 222 L CB -0.783 41.192 42.059 -0.140 0.000 0.941 222 L HN 0.217 nan 8.230 nan 0.000 0.451 223 T N -1.792 112.795 114.554 0.055 0.000 2.942 223 T HA -0.133 4.217 4.350 0.000 0.000 0.265 223 T C 1.580 176.377 174.700 0.162 0.000 1.062 223 T CA 0.478 62.589 62.100 0.019 0.000 1.139 223 T CB -0.245 68.541 68.868 -0.135 0.000 0.883 223 T HN 0.122 nan 8.240 nan 0.000 0.468 224 Y N 0.537 120.972 120.300 0.224 0.000 2.651 224 Y HA 0.042 4.592 4.550 0.000 0.000 0.293 224 Y C 0.879 176.872 175.900 0.155 0.000 1.151 224 Y CA -0.486 57.703 58.100 0.148 0.000 1.362 224 Y CB -1.064 37.456 38.460 0.100 0.000 0.973 224 Y HN 0.232 nan 8.280 nan 0.000 0.561 225 F N -1.524 118.522 119.950 0.159 0.000 2.777 225 F HA 0.122 4.649 4.527 0.000 0.000 0.291 225 F C 1.922 177.761 175.800 0.065 0.000 1.187 225 F CA -0.051 58.007 58.000 0.097 0.000 1.406 225 F CB -0.324 38.717 39.000 0.069 0.000 0.982 225 F HN -0.069 nan 8.300 nan 0.000 0.509 226 S N 0.859 116.691 115.700 0.220 0.000 2.438 226 S HA -0.018 4.452 4.470 0.000 0.000 0.220 226 S C 0.755 175.411 174.600 0.093 0.000 1.045 226 S CA 0.020 58.302 58.200 0.137 0.000 0.940 226 S CB -0.431 62.832 63.200 0.105 0.000 0.863 226 S HN 0.548 nan 8.310 nan 0.000 0.539 227 N N 2.171 120.916 118.700 0.075 0.000 2.558 227 N HA 0.473 5.213 4.740 0.000 0.000 0.233 227 N C -2.768 172.762 175.510 0.034 0.000 1.038 227 N CA -1.265 51.814 53.050 0.048 0.000 0.934 227 N CB 0.802 39.312 38.487 0.039 0.000 1.175 227 N HN 0.155 nan 8.380 nan 0.000 0.512 228 P HA 0.064 nan 4.420 nan 0.000 0.271 228 P C -0.496 176.811 177.300 0.011 0.000 1.238 228 P CA -0.106 63.008 63.100 0.022 0.000 0.794 228 P CB 0.548 32.264 31.700 0.028 0.000 0.959 229 Q N 0.000 119.802 119.800 0.004 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 229 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481