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 2o5j_1_L 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 0.000 176.297 176.300 -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 -0.009 0.000 1.302 2 L N -2.165 119.055 121.223 -0.006 0.000 2.688 2 L HA 0.635 4.975 4.340 0.000 0.000 0.216 2 L C 0.607 177.473 176.870 -0.006 0.000 1.036 2 L CA -0.006 54.831 54.840 -0.005 0.000 0.906 2 L CB -0.020 42.036 42.059 -0.004 0.000 1.501 2 L HN 0.664 nan 8.230 nan 0.000 0.489 3 D N 0.659 121.055 120.400 -0.007 0.000 2.162 3 D HA 0.007 4.647 4.640 0.000 0.000 0.252 3 D C 2.000 178.294 176.300 -0.010 0.000 1.095 3 D CA 1.505 55.501 54.000 -0.007 0.000 0.928 3 D CB 0.314 41.111 40.800 -0.006 0.000 0.989 3 D HN 0.170 nan 8.370 nan 0.000 0.401 4 S N -1.278 114.414 115.700 -0.012 0.000 2.446 4 S HA -0.008 4.463 4.470 0.000 0.000 0.225 4 S C 1.584 176.170 174.600 -0.023 0.000 1.016 4 S CA 0.693 58.883 58.200 -0.017 0.000 0.943 4 S CB -0.034 63.155 63.200 -0.018 0.000 0.786 4 S HN 0.000 nan 8.310 nan 0.000 0.508 5 K N 1.353 121.741 120.400 -0.020 0.000 2.137 5 K HA 0.168 4.488 4.320 0.000 0.000 0.202 5 K C 1.860 178.449 176.600 -0.019 0.000 1.052 5 K CA 0.620 56.893 56.287 -0.023 0.000 0.961 5 K CB -0.488 32.000 32.500 -0.020 0.000 0.741 5 K HN 0.288 nan 8.250 nan 0.000 0.452 6 L N 0.983 122.197 121.223 -0.014 0.000 2.083 6 L HA -0.042 4.298 4.340 0.000 0.000 0.209 6 L C 0.799 177.663 176.870 -0.010 0.000 1.083 6 L CA 1.698 56.532 54.840 -0.009 0.000 0.752 6 L CB -0.545 41.510 42.059 -0.006 0.000 0.899 6 L HN -0.084 nan 8.230 nan 0.000 0.433 7 K N 1.770 122.163 120.400 -0.013 0.000 2.360 7 K HA 0.251 4.571 4.320 0.000 0.000 0.225 7 K C -0.604 175.982 176.600 -0.023 0.000 1.246 7 K CA 0.514 56.792 56.287 -0.014 0.000 1.198 7 K CB -1.239 31.252 32.500 -0.014 0.000 1.348 7 K HN 0.440 nan 8.250 nan 0.000 0.232 8 A N 3.017 125.825 122.820 -0.019 0.000 2.354 8 A HA 0.618 4.938 4.320 0.000 0.000 0.321 8 A C -2.528 175.045 177.584 -0.019 0.000 1.125 8 A CA -1.790 50.230 52.037 -0.028 0.000 0.799 8 A CB 0.695 19.680 19.000 -0.025 0.000 1.293 8 A HN 0.297 nan 8.150 nan 0.000 0.452 9 P HA 0.128 nan 4.420 nan 0.000 0.256 9 P C -0.539 176.777 177.300 0.028 0.000 1.189 9 P CA 0.283 63.369 63.100 -0.023 0.000 0.808 9 P CB 0.028 31.683 31.700 -0.075 0.000 0.793 10 V N 5.558 125.505 119.914 0.056 0.000 2.364 10 V HA 0.019 4.139 4.120 0.000 0.000 0.252 10 V C 0.475 176.686 176.094 0.194 0.000 1.075 10 V CA -0.239 62.118 62.300 0.095 0.000 1.033 10 V CB -1.161 30.701 31.823 0.065 0.000 1.116 10 V HN 0.362 nan 8.190 nan 0.000 0.488 11 F N 5.805 125.758 119.950 0.006 0.000 2.466 11 F HA 0.413 4.940 4.527 0.000 0.000 0.363 11 F C 0.844 176.660 175.800 0.028 0.000 1.109 11 F CA -0.658 57.353 58.000 0.020 0.000 1.161 11 F CB 0.606 39.613 39.000 0.011 0.000 1.117 11 F HN 0.613 nan 8.300 nan 0.000 0.539 12 T N 4.007 118.647 114.554 0.144 0.000 2.824 12 T HA 0.763 5.113 4.350 0.000 0.000 0.280 12 T C -0.879 173.696 174.700 -0.209 0.000 0.995 12 T CA -0.666 61.399 62.100 -0.059 0.000 1.009 12 T CB 1.523 70.394 68.868 0.005 0.000 0.955 12 T HN 0.253 nan 8.240 nan 0.000 0.452 13 V N 3.887 123.656 119.914 -0.242 0.000 2.735 13 V HA 0.674 4.794 4.120 0.000 0.000 0.310 13 V C -0.232 175.739 176.094 -0.206 0.000 1.061 13 V CA -1.063 61.094 62.300 -0.239 0.000 0.913 13 V CB 2.087 33.764 31.823 -0.244 0.000 1.005 13 V HN 0.933 nan 8.190 nan 0.000 0.428 14 R N 1.913 122.243 120.500 -0.284 0.000 2.625 14 R HA 0.486 4.826 4.340 0.000 0.000 0.286 14 R C -0.926 175.159 176.300 -0.359 0.000 1.406 14 R CA -0.345 55.589 56.100 -0.276 0.000 1.052 14 R CB 1.873 32.007 30.300 -0.276 0.000 1.203 14 R HN 0.717 nan 8.270 nan 0.000 0.502 15 T N 1.538 115.949 114.554 -0.238 0.000 2.841 15 T HA 0.312 4.662 4.350 0.000 0.000 0.285 15 T C -0.985 173.653 174.700 -0.104 0.000 0.991 15 T CA -0.611 61.363 62.100 -0.210 0.000 0.966 15 T CB 1.255 70.052 68.868 -0.117 0.000 0.962 15 T HN 0.226 nan 8.240 nan 0.000 0.438 16 Q N 2.861 122.622 119.800 -0.066 0.000 2.341 16 Q HA 0.625 4.965 4.340 0.000 0.000 0.268 16 Q C 0.751 176.785 176.000 0.057 0.000 1.013 16 Q CA 0.173 55.979 55.803 0.005 0.000 0.798 16 Q CB 1.125 29.878 28.738 0.025 0.000 1.253 16 Q HN 1.298 nan 8.270 nan 0.000 0.457 17 G N 2.475 111.304 108.800 0.048 0.000 2.645 17 G HA2 -0.313 3.648 3.960 0.000 0.000 0.239 17 G HA3 -0.313 3.648 3.960 0.000 0.000 0.239 17 G C 0.027 174.969 174.900 0.071 0.000 1.331 17 G CA -0.188 44.951 45.100 0.064 0.000 0.890 17 G HN 0.616 nan 8.290 nan 0.000 0.572 18 R N -0.057 120.495 120.500 0.086 0.000 2.472 18 R HA 0.268 4.608 4.340 0.000 0.000 0.279 18 R C 1.524 177.903 176.300 0.132 0.000 0.953 18 R CA 0.478 56.634 56.100 0.093 0.000 1.088 18 R CB 0.604 30.948 30.300 0.074 0.000 1.197 18 R HN 0.453 nan 8.270 nan 0.000 0.536 19 E N 0.058 120.359 120.200 0.168 0.000 2.110 19 E HA 0.100 4.450 4.350 0.000 0.000 0.193 19 E C -0.323 176.490 176.600 0.354 0.000 0.950 19 E CA 0.756 57.307 56.400 0.253 0.000 0.840 19 E CB 0.271 30.117 29.700 0.243 0.000 0.809 19 E HN 0.168 nan 8.360 nan 0.000 0.465 20 Y N -0.577 119.769 120.300 0.077 0.000 2.387 20 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 20 Y C -0.298 175.471 175.900 -0.218 0.000 1.067 20 Y CA -0.767 57.238 58.100 -0.159 0.000 1.114 20 Y CB 1.712 40.072 38.460 -0.167 0.000 1.208 20 Y HN 0.041 nan 8.280 nan 0.000 0.458 21 G N 4.708 113.241 108.800 -0.446 0.000 2.267 21 G HA2 0.264 4.224 3.960 0.000 0.000 0.285 21 G HA3 0.264 4.224 3.960 0.000 0.000 0.285 21 G C -1.952 172.088 174.900 -1.433 0.000 1.323 21 G CA -0.685 43.948 45.100 -0.777 0.000 1.306 21 G HN 0.628 nan 8.290 nan 0.000 0.617 22 E N 0.683 120.091 120.200 -1.321 0.000 2.313 22 E HA 0.647 4.997 4.350 0.000 0.000 0.272 22 E C -1.061 174.845 176.600 -1.156 0.000 1.038 22 E CA -0.304 55.449 56.400 -1.080 0.000 0.863 22 E CB 1.495 30.777 29.700 -0.697 0.000 1.060 22 E HN 0.352 nan 8.360 nan 0.000 0.402 23 F N 1.156 121.069 119.950 -0.061 0.000 2.745 23 F HA 0.276 4.803 4.527 0.000 0.000 0.343 23 F C -0.803 175.115 175.800 0.197 0.000 1.196 23 F CA -1.026 57.023 58.000 0.082 0.000 1.021 23 F CB 0.840 40.001 39.000 0.269 0.000 1.297 23 F HN 0.085 nan 8.300 nan 0.000 0.486 24 V N 4.007 124.104 119.914 0.305 0.000 2.532 24 V HA 0.642 4.762 4.120 0.000 0.000 0.295 24 V C -0.524 175.780 176.094 0.350 0.000 1.041 24 V CA -0.855 61.589 62.300 0.240 0.000 0.926 24 V CB 2.107 33.993 31.823 0.105 0.000 0.992 24 V HN 0.680 nan 8.190 nan 0.000 0.457 25 L N 4.544 125.894 121.223 0.211 0.000 2.596 25 L HA 0.684 5.024 4.340 0.000 0.000 0.265 25 L C -1.010 175.899 176.870 0.064 0.000 0.962 25 L CA 0.048 54.969 54.840 0.135 0.000 0.891 25 L CB 1.388 43.437 42.059 -0.017 0.000 1.248 25 L HN 0.934 nan 8.230 nan 0.000 0.410 26 E N 4.075 124.308 120.200 0.055 0.000 2.423 26 E HA 0.636 4.986 4.350 0.000 0.000 0.280 26 E C -3.163 173.448 176.600 0.018 0.000 1.030 26 E CA -2.202 54.216 56.400 0.030 0.000 0.812 26 E CB 1.560 31.281 29.700 0.035 0.000 1.313 26 E HN 0.158 nan 8.360 nan 0.000 0.456 27 P HA 0.500 nan 4.420 nan 0.000 0.278 27 P C -0.625 176.668 177.300 -0.013 0.000 1.258 27 P CA -0.558 62.544 63.100 0.004 0.000 0.811 27 P CB 0.689 32.391 31.700 0.003 0.000 1.063 28 L N 0.608 121.834 121.223 0.006 0.000 2.370 28 L HA 0.417 4.757 4.340 0.000 0.000 0.266 28 L C 0.967 177.871 176.870 0.056 0.000 1.002 28 L CA -1.049 53.792 54.840 0.002 0.000 0.818 28 L CB 1.598 43.698 42.059 0.068 0.000 1.325 28 L HN 0.296 nan 8.230 nan 0.000 0.418 29 E N 1.025 121.255 120.200 0.051 0.000 4.520 29 E HA 0.029 4.379 4.350 0.000 0.000 0.569 29 E C -0.043 176.731 176.600 0.290 0.000 1.225 29 E CA -0.033 56.471 56.400 0.174 0.000 3.810 29 E CB 0.200 30.012 29.700 0.187 0.000 1.842 29 E HN 0.315 nan 8.360 nan 0.000 0.397 30 R N -0.580 120.099 120.500 0.298 0.000 2.265 30 R HA 0.306 4.646 4.340 0.000 0.000 0.314 30 R C 0.380 176.714 176.300 0.057 0.000 1.053 30 R CA 0.882 57.069 56.100 0.145 0.000 0.931 30 R CB 0.288 30.632 30.300 0.073 0.000 1.024 30 R HN 0.619 nan 8.270 nan 0.000 0.457 31 G N 3.636 112.456 108.800 0.032 0.000 2.305 31 G HA2 -0.308 3.653 3.960 0.000 0.000 0.287 31 G HA3 -0.308 3.653 3.960 0.000 0.000 0.287 31 G C 0.183 175.019 174.900 -0.106 0.000 1.036 31 G CA 0.673 45.747 45.100 -0.044 0.000 0.887 31 G HN 0.660 nan 8.290 nan 0.000 0.505 32 F N -0.107 119.861 119.950 0.030 0.000 2.582 32 F HA 0.243 4.770 4.527 0.000 0.000 0.290 32 F C 2.661 178.496 175.800 0.058 0.000 1.115 32 F CA 1.017 59.039 58.000 0.036 0.000 1.445 32 F CB 0.002 39.014 39.000 0.020 0.000 1.126 32 F HN 0.242 nan 8.300 nan 0.000 0.574 33 G N 0.021 108.961 108.800 0.234 0.000 2.442 33 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 33 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 33 G C 1.670 176.731 174.900 0.269 0.000 1.141 33 G CA 1.412 46.628 45.100 0.194 0.000 0.763 33 G HN 0.232 nan 8.290 nan 0.000 0.554 34 V N 0.779 120.827 119.914 0.224 0.000 2.453 34 V HA -0.113 4.007 4.120 0.000 0.000 0.247 34 V C 3.053 179.310 176.094 0.272 0.000 1.048 34 V CA 2.113 64.634 62.300 0.369 0.000 1.049 34 V CB -0.814 31.122 31.823 0.189 0.000 0.672 34 V HN 0.358 nan 8.190 nan 0.000 0.457 35 T N 0.750 115.386 114.554 0.138 0.000 2.881 35 T HA -0.061 4.289 4.350 0.000 0.000 0.270 35 T C 1.736 176.502 174.700 0.110 0.000 1.068 35 T CA 1.468 63.612 62.100 0.074 0.000 1.131 35 T CB -0.174 68.679 68.868 -0.025 0.000 0.871 35 T HN 0.344 nan 8.240 nan 0.000 0.479 36 L N 0.012 121.327 121.223 0.154 0.000 2.269 36 L HA 0.302 4.642 4.340 0.000 0.000 0.200 36 L C 3.066 179.966 176.870 0.049 0.000 1.069 36 L CA 0.759 55.662 54.840 0.105 0.000 0.804 36 L CB -1.061 41.064 42.059 0.110 0.000 0.987 36 L HN 0.246 nan 8.230 nan 0.000 0.468 37 G N 0.644 109.518 108.800 0.123 0.000 2.491 37 G HA2 -0.364 3.596 3.960 0.000 0.000 0.218 37 G HA3 -0.364 3.596 3.960 0.000 0.000 0.218 37 G C 1.318 175.894 174.900 -0.541 0.000 1.180 37 G CA 1.259 46.331 45.100 -0.045 0.000 0.774 37 G HN 0.471 nan 8.290 nan 0.000 0.562 38 N N 1.239 119.618 118.700 -0.535 0.000 2.025 38 N HA -0.099 4.641 4.740 0.000 0.000 0.194 38 N C -0.211 175.164 175.510 -0.224 0.000 1.044 38 N CA 1.579 54.353 53.050 -0.460 0.000 0.851 38 N CB -0.539 37.851 38.487 -0.162 0.000 1.036 38 N HN 0.169 nan 8.380 nan 0.000 0.422 39 P HA -0.113 nan 4.420 nan 0.000 0.215 39 P C 1.597 178.866 177.300 -0.051 0.000 1.157 39 P CA 1.190 64.264 63.100 -0.043 0.000 0.874 39 P CB -0.131 31.571 31.700 0.003 0.000 0.790 40 L N -0.765 120.415 121.223 -0.070 0.000 2.127 40 L HA -0.202 4.138 4.340 0.000 0.000 0.211 40 L C 2.807 179.639 176.870 -0.064 0.000 1.089 40 L CA 1.673 56.478 54.840 -0.059 0.000 0.757 40 L CB -0.857 41.167 42.059 -0.059 0.000 0.899 40 L HN -0.045 nan 8.230 nan 0.000 0.434 41 R N 0.508 120.931 120.500 -0.128 0.000 2.062 41 R HA -0.136 4.204 4.340 0.000 0.000 0.231 41 R C 2.394 178.668 176.300 -0.044 0.000 1.136 41 R CA 1.361 57.397 56.100 -0.107 0.000 0.948 41 R CB -0.343 29.822 30.300 -0.225 0.000 0.845 41 R HN 0.156 nan 8.270 nan 0.000 0.430 42 R N 0.104 120.575 120.500 -0.049 0.000 2.159 42 R HA -0.065 4.275 4.340 0.000 0.000 0.237 42 R C 2.094 178.407 176.300 0.022 0.000 1.131 42 R CA 1.241 57.338 56.100 -0.006 0.000 0.982 42 R CB -0.149 30.148 30.300 -0.003 0.000 0.868 42 R HN 0.332 nan 8.270 nan 0.000 0.453 43 I N 0.597 121.178 120.570 0.018 0.000 2.235 43 I HA -0.194 3.976 4.170 0.000 0.000 0.241 43 I C 2.242 178.380 176.117 0.034 0.000 1.085 43 I CA 1.151 62.471 61.300 0.033 0.000 1.378 43 I CB -0.948 37.063 38.000 0.018 0.000 1.076 43 I HN 0.167 nan 8.210 nan 0.000 0.415 44 L N 0.047 121.285 121.223 0.026 0.000 2.263 44 L HA -0.220 4.120 4.340 0.000 0.000 0.216 44 L C 2.423 179.331 176.870 0.063 0.000 1.111 44 L CA 1.114 55.980 54.840 0.043 0.000 0.773 44 L CB -0.292 41.797 42.059 0.049 0.000 0.906 44 L HN 0.245 nan 8.230 nan 0.000 0.439 45 L N -2.724 118.536 121.223 0.062 0.000 2.286 45 L HA -0.009 4.331 4.340 0.000 0.000 0.203 45 L C 2.465 179.387 176.870 0.088 0.000 1.068 45 L CA 0.694 55.581 54.840 0.079 0.000 0.811 45 L CB -0.065 42.038 42.059 0.075 0.000 0.989 45 L HN 0.084 nan 8.230 nan 0.000 0.467 46 S N -1.104 114.645 115.700 0.080 0.000 2.468 46 S HA -0.092 4.378 4.470 0.000 0.000 0.226 46 S C 2.160 176.810 174.600 0.083 0.000 1.051 46 S CA 1.010 59.266 58.200 0.093 0.000 0.943 46 S CB 0.056 63.308 63.200 0.088 0.000 0.810 46 S HN 0.390 nan 8.310 nan 0.000 0.509 47 S N 1.956 117.698 115.700 0.069 0.000 2.363 47 S HA -0.014 4.456 4.470 0.000 0.000 0.218 47 S C 0.866 175.491 174.600 0.040 0.000 1.035 47 S CA 0.904 59.139 58.200 0.059 0.000 1.043 47 S CB -1.062 62.167 63.200 0.048 0.000 0.986 47 S HN 0.526 nan 8.310 nan 0.000 0.423 48 I N 3.901 124.492 120.570 0.035 0.000 3.209 48 I HA 0.016 4.186 4.170 0.000 0.000 0.288 48 I C -2.220 173.911 176.117 0.024 0.000 1.182 48 I CA -1.001 60.313 61.300 0.023 0.000 1.472 48 I CB -0.487 37.532 38.000 0.032 0.000 1.515 48 I HN 0.304 nan 8.210 nan 0.000 0.646 49 P HA 0.131 nan 4.420 nan 0.000 0.269 49 P C 0.409 177.684 177.300 -0.043 0.000 1.217 49 P CA -0.016 63.062 63.100 -0.037 0.000 0.783 49 P CB 0.785 32.444 31.700 -0.069 0.000 0.898 50 G N -0.406 108.349 108.800 -0.075 0.000 2.772 50 G HA2 0.650 4.610 3.960 0.000 0.000 0.284 50 G HA3 0.650 4.610 3.960 0.000 0.000 0.284 50 G C -1.635 173.202 174.900 -0.105 0.000 1.217 50 G CA -0.499 44.566 45.100 -0.058 0.000 0.831 50 G HN 0.532 nan 8.290 nan 0.000 0.523 51 T N -1.709 112.836 114.554 -0.014 0.000 2.971 51 T HA 0.822 5.172 4.350 0.000 0.000 0.304 51 T C -0.516 174.267 174.700 0.138 0.000 1.038 51 T CA 0.012 62.096 62.100 -0.027 0.000 1.007 51 T CB 1.633 70.248 68.868 -0.422 0.000 1.055 51 T HN 1.885 nan 8.240 nan 0.000 0.451 52 A N 1.868 124.848 122.820 0.266 0.000 2.587 52 A HA 0.767 5.087 4.320 0.000 0.000 0.293 52 A C -0.607 177.000 177.584 0.038 0.000 1.087 52 A CA -0.957 51.094 52.037 0.022 0.000 0.692 52 A CB 1.425 20.220 19.000 -0.343 0.000 1.291 52 A HN 0.885 nan 8.150 nan 0.000 0.407 53 V N 2.178 122.067 119.914 -0.041 0.000 2.421 53 V HA 0.164 4.284 4.120 0.000 0.000 0.271 53 V C 1.161 177.245 176.094 -0.016 0.000 1.031 53 V CA 0.945 63.237 62.300 -0.014 0.000 1.032 53 V CB 0.077 31.882 31.823 -0.031 0.000 1.009 53 V HN 0.992 nan 8.190 nan 0.000 0.477 54 T N 2.258 116.828 114.554 0.026 0.000 3.009 54 T HA 0.071 4.421 4.350 0.000 0.000 0.258 54 T C 0.761 175.505 174.700 0.073 0.000 1.063 54 T CA 0.923 63.031 62.100 0.015 0.000 1.139 54 T CB 0.267 69.121 68.868 -0.024 0.000 0.890 54 T HN 0.618 nan 8.240 nan 0.000 0.471 55 S N -0.537 115.201 115.700 0.063 0.000 2.615 55 S HA 0.658 5.128 4.470 0.000 0.000 0.269 55 S C -1.968 172.680 174.600 0.080 0.000 1.161 55 S CA -0.678 57.568 58.200 0.077 0.000 0.817 55 S CB 1.616 64.862 63.200 0.077 0.000 1.131 55 S HN -0.005 nan 8.310 nan 0.000 0.467 56 V N 2.402 122.376 119.914 0.100 0.000 3.147 56 V HA 0.642 4.762 4.120 0.000 0.000 0.306 56 V C -1.927 174.294 176.094 0.211 0.000 1.209 56 V CA -0.687 61.690 62.300 0.129 0.000 1.023 56 V CB 2.096 33.975 31.823 0.094 0.000 1.059 56 V HN 0.864 nan 8.190 nan 0.000 0.435 57 Y N 3.469 123.791 120.300 0.037 0.000 2.317 57 Y HA 0.599 5.149 4.550 0.000 0.000 0.325 57 Y C -0.990 174.921 175.900 0.019 0.000 1.066 57 Y CA -1.274 56.841 58.100 0.026 0.000 1.203 57 Y CB 1.011 39.486 38.460 0.026 0.000 1.127 57 Y HN 0.492 nan 8.280 nan 0.000 0.451 58 I N 5.635 126.046 120.570 -0.264 0.000 2.428 58 I HA 0.129 4.299 4.170 0.000 0.000 0.289 58 I C 1.293 176.930 176.117 -0.800 0.000 1.019 58 I CA 0.170 61.233 61.300 -0.394 0.000 1.351 58 I CB 1.584 39.472 38.000 -0.187 0.000 1.412 58 I HN 0.710 nan 8.210 nan 0.000 0.513 59 E N 3.882 123.696 120.200 -0.642 0.000 2.031 59 E HA -0.215 4.135 4.350 0.000 0.000 0.193 59 E C 1.100 177.501 176.600 -0.332 0.000 0.994 59 E CA 1.756 57.795 56.400 -0.602 0.000 0.800 59 E CB -0.004 29.519 29.700 -0.295 0.000 0.752 59 E HN 0.675 nan 8.360 nan 0.000 0.447 60 D N -0.262 120.016 120.400 -0.203 0.000 2.349 60 D HA 0.010 4.650 4.640 0.000 0.000 0.215 60 D C 0.628 176.870 176.300 -0.097 0.000 1.016 60 D CA -0.090 53.845 54.000 -0.109 0.000 0.870 60 D CB 0.061 40.814 40.800 -0.079 0.000 0.917 60 D HN -0.113 nan 8.370 nan 0.000 0.524 61 V N 1.055 120.891 119.914 -0.129 0.000 2.546 61 V HA 0.120 4.240 4.120 0.000 0.000 0.284 61 V C 0.633 176.709 176.094 -0.030 0.000 1.050 61 V CA -0.394 61.845 62.300 -0.102 0.000 0.981 61 V CB 1.321 33.089 31.823 -0.091 0.000 0.990 61 V HN 0.023 nan 8.190 nan 0.000 0.474 62 L N 5.313 126.466 121.223 -0.116 0.000 2.433 62 L HA 0.377 4.717 4.340 0.000 0.000 0.200 62 L C 0.938 177.847 176.870 0.066 0.000 1.059 62 L CA 0.678 55.505 54.840 -0.020 0.000 0.835 62 L CB -0.989 41.035 42.059 -0.058 0.000 1.076 62 L HN 0.695 nan 8.230 nan 0.000 0.481 63 H N -0.336 118.808 119.070 0.123 0.000 2.630 63 H HA 0.332 4.889 4.556 0.000 0.000 0.343 63 H C 0.346 175.741 175.328 0.111 0.000 1.232 63 H CA -0.608 55.532 56.048 0.154 0.000 1.294 63 H CB 1.237 31.142 29.762 0.239 0.000 1.746 63 H HN 0.035 nan 8.280 nan 0.000 0.593 64 E N 1.053 121.370 120.200 0.195 0.000 2.358 64 E HA -0.069 4.281 4.350 0.000 0.000 0.195 64 E C -0.120 176.358 176.600 -0.203 0.000 1.010 64 E CA 0.480 56.815 56.400 -0.109 0.000 0.856 64 E CB 0.023 29.523 29.700 -0.333 0.000 0.795 64 E HN 0.457 nan 8.360 nan 0.000 0.504 65 F N 1.362 121.398 119.950 0.143 0.000 2.798 65 F HA 0.250 4.777 4.527 0.000 0.000 0.291 65 F C 0.492 176.365 175.800 0.123 0.000 1.174 65 F CA -0.454 57.614 58.000 0.115 0.000 1.392 65 F CB 0.229 39.290 39.000 0.102 0.000 0.966 65 F HN -0.195 nan 8.300 nan 0.000 0.509 66 S N -0.941 114.880 115.700 0.201 0.000 2.722 66 S HA 0.600 5.070 4.470 0.000 0.000 0.292 66 S C 0.061 174.695 174.600 0.056 0.000 1.135 66 S CA -0.790 57.474 58.200 0.106 0.000 1.003 66 S CB 1.932 65.113 63.200 -0.031 0.000 1.067 66 S HN 0.171 nan 8.310 nan 0.000 0.546 67 T N 0.676 115.251 114.554 0.035 0.000 2.841 67 T HA 0.602 4.952 4.350 0.000 0.000 0.285 67 T C -0.880 173.819 174.700 -0.001 0.000 0.991 67 T CA -0.732 61.381 62.100 0.021 0.000 0.966 67 T CB -0.052 68.836 68.868 0.032 0.000 0.962 67 T HN 0.488 nan 8.240 nan 0.000 0.438 68 I N 6.437 127.001 120.570 -0.010 0.000 2.353 68 I HA 0.363 4.533 4.170 0.000 0.000 0.293 68 I C -2.057 174.050 176.117 -0.016 0.000 0.992 68 I CA -2.643 58.643 61.300 -0.023 0.000 1.268 68 I CB 1.727 39.705 38.000 -0.038 0.000 1.387 68 I HN 0.459 nan 8.210 nan 0.000 0.478 69 P HA 0.072 nan 4.420 nan 0.000 0.267 69 P C 0.787 178.078 177.300 -0.015 0.000 1.200 69 P CA 0.454 63.546 63.100 -0.012 0.000 0.772 69 P CB 0.610 32.303 31.700 -0.013 0.000 0.855 70 G N 0.670 109.464 108.800 -0.010 0.000 2.168 70 G HA2 -0.206 3.755 3.960 0.000 0.000 0.263 70 G HA3 -0.206 3.755 3.960 0.000 0.000 0.263 70 G C -0.101 174.792 174.900 -0.011 0.000 0.977 70 G CA 0.153 45.246 45.100 -0.012 0.000 0.659 70 G HN 0.522 nan 8.290 nan 0.000 0.533 71 V N 1.548 121.458 119.914 -0.008 0.000 2.409 71 V HA 0.398 4.518 4.120 0.000 0.000 0.290 71 V C 1.408 177.509 176.094 0.011 0.000 1.017 71 V CA -0.154 62.144 62.300 -0.003 0.000 0.841 71 V CB 1.483 33.298 31.823 -0.014 0.000 1.003 71 V HN 0.355 nan 8.190 nan 0.000 0.426 72 K N 4.071 124.486 120.400 0.024 0.000 2.015 72 K HA -0.150 4.170 4.320 0.000 0.000 0.216 72 K C 0.736 177.357 176.600 0.034 0.000 1.052 72 K CA 1.630 57.936 56.287 0.031 0.000 0.937 72 K CB 0.137 32.663 32.500 0.045 0.000 0.719 72 K HN 0.806 nan 8.250 nan 0.000 0.446 73 E N 1.943 122.173 120.200 0.050 0.000 2.415 73 E HA -0.050 4.300 4.350 0.000 0.000 0.262 73 E C -0.461 176.157 176.600 0.030 0.000 1.038 73 E CA 0.010 56.441 56.400 0.050 0.000 0.921 73 E CB 0.368 30.116 29.700 0.079 0.000 0.950 73 E HN 0.269 nan 8.360 nan 0.000 0.438 74 D N 0.700 121.117 120.400 0.028 0.000 2.253 74 D HA 0.063 4.703 4.640 0.000 0.000 0.249 74 D C 1.012 177.318 176.300 0.010 0.000 1.049 74 D CA -0.582 53.432 54.000 0.022 0.000 0.929 74 D CB 1.459 42.278 40.800 0.031 0.000 1.176 74 D HN 0.116 nan 8.370 nan 0.000 0.437 75 V N 2.499 122.414 119.914 0.001 0.000 2.317 75 V HA -0.265 3.855 4.120 0.000 0.000 0.251 75 V C 2.207 178.280 176.094 -0.035 0.000 1.065 75 V CA 1.714 64.004 62.300 -0.017 0.000 1.049 75 V CB -0.455 31.355 31.823 -0.022 0.000 0.651 75 V HN 0.573 nan 8.190 nan 0.000 0.450 76 V N 0.563 120.445 119.914 -0.053 0.000 2.343 76 V HA -0.241 3.879 4.120 0.000 0.000 0.247 76 V C 2.554 178.628 176.094 -0.034 0.000 1.051 76 V CA 2.178 64.431 62.300 -0.080 0.000 1.036 76 V CB -0.771 30.998 31.823 -0.091 0.000 0.654 76 V HN 0.779 nan 8.190 nan 0.000 0.451 77 E N 0.829 121.025 120.200 -0.007 0.000 2.150 77 E HA -0.170 4.180 4.350 0.000 0.000 0.193 77 E C 1.903 178.517 176.600 0.024 0.000 0.985 77 E CA 1.576 57.982 56.400 0.011 0.000 0.814 77 E CB -0.493 29.221 29.700 0.024 0.000 0.752 77 E HN 0.562 nan 8.360 nan 0.000 0.466 78 I N 1.134 121.718 120.570 0.023 0.000 2.193 78 I HA -0.175 3.995 4.170 0.000 0.000 0.240 78 I C 2.536 178.668 176.117 0.025 0.000 1.084 78 I CA 1.384 62.704 61.300 0.034 0.000 1.365 78 I CB -0.421 37.593 38.000 0.023 0.000 1.064 78 I HN 0.258 nan 8.210 nan 0.000 0.410 79 I N -1.186 119.387 120.570 0.005 0.000 2.423 79 I HA -0.278 3.892 4.170 0.000 0.000 0.254 79 I C 2.243 178.355 176.117 -0.009 0.000 1.151 79 I CA 1.469 62.767 61.300 -0.003 0.000 1.421 79 I CB -0.425 37.559 38.000 -0.027 0.000 1.079 79 I HN 0.125 nan 8.210 nan 0.000 0.431 80 L N 1.419 122.637 121.223 -0.008 0.000 2.072 80 L HA -0.091 4.250 4.340 0.000 0.000 0.205 80 L C 2.323 179.195 176.870 0.003 0.000 1.079 80 L CA 1.800 56.635 54.840 -0.008 0.000 0.752 80 L CB -1.497 40.559 42.059 -0.005 0.000 0.906 80 L HN 0.354 nan 8.230 nan 0.000 0.436 81 N N -1.047 117.667 118.700 0.023 0.000 2.289 81 N HA -0.147 4.593 4.740 0.000 0.000 0.184 81 N C 1.780 177.308 175.510 0.030 0.000 1.016 81 N CA 0.584 53.659 53.050 0.042 0.000 0.872 81 N CB 0.044 38.581 38.487 0.083 0.000 0.973 81 N HN 0.257 nan 8.380 nan 0.000 0.433 82 L N 0.278 121.513 121.223 0.020 0.000 2.109 82 L HA -0.074 4.266 4.340 0.000 0.000 0.207 82 L C 1.947 178.800 176.870 -0.028 0.000 1.086 82 L CA 0.913 55.756 54.840 0.005 0.000 0.760 82 L CB -0.286 41.781 42.059 0.014 0.000 0.910 82 L HN 0.092 nan 8.230 nan 0.000 0.437 83 K N 0.235 120.613 120.400 -0.037 0.000 2.281 83 K HA -0.223 4.097 4.320 0.000 0.000 0.203 83 K C 1.903 178.468 176.600 -0.058 0.000 1.046 83 K CA 1.177 57.423 56.287 -0.068 0.000 0.938 83 K CB -0.053 32.403 32.500 -0.073 0.000 0.737 83 K HN 0.307 nan 8.250 nan 0.000 0.458 84 E N 0.619 120.800 120.200 -0.031 0.000 2.285 84 E HA -0.054 4.296 4.350 0.000 0.000 0.194 84 E C -0.095 176.491 176.600 -0.023 0.000 0.997 84 E CA -0.122 56.266 56.400 -0.021 0.000 0.845 84 E CB 0.269 29.967 29.700 -0.003 0.000 0.782 84 E HN 0.029 nan 8.360 nan 0.000 0.491 85 L N 1.546 122.751 121.223 -0.030 0.000 2.462 85 L HA 0.067 4.407 4.340 0.000 0.000 0.272 85 L C -0.645 176.194 176.870 -0.052 0.000 1.166 85 L CA 0.366 55.181 54.840 -0.043 0.000 0.880 85 L CB 1.352 43.363 42.059 -0.080 0.000 1.142 85 L HN -0.171 nan 8.230 nan 0.000 0.473 86 V N 7.493 127.381 119.914 -0.043 0.000 2.334 86 V HA 0.540 4.660 4.120 0.000 0.000 0.281 86 V C -0.343 175.716 176.094 -0.058 0.000 1.016 86 V CA -0.325 61.946 62.300 -0.049 0.000 0.832 86 V CB 1.556 33.361 31.823 -0.031 0.000 0.999 86 V HN 0.683 nan 8.190 nan 0.000 0.439 87 V N 4.513 124.373 119.914 -0.090 0.000 2.850 87 V HA 0.757 4.878 4.120 0.000 0.000 0.315 87 V C -0.210 175.756 176.094 -0.214 0.000 1.064 87 V CA -0.982 61.268 62.300 -0.083 0.000 0.979 87 V CB 1.768 33.606 31.823 0.024 0.000 1.039 87 V HN 0.934 nan 8.190 nan 0.000 0.452 88 R N 2.316 122.737 120.500 -0.131 0.000 2.575 88 R HA 0.474 4.814 4.340 0.000 0.000 0.292 88 R C -1.686 174.627 176.300 0.023 0.000 1.246 88 R CA -0.471 55.526 56.100 -0.172 0.000 0.973 88 R CB 0.884 31.146 30.300 -0.064 0.000 1.187 88 R HN 0.709 nan 8.270 nan 0.000 0.478 89 F N 2.854 122.794 119.950 -0.016 0.000 2.375 89 F HA 0.235 4.762 4.527 0.000 0.000 0.313 89 F C 1.246 177.038 175.800 -0.014 0.000 1.176 89 F CA -1.168 56.822 58.000 -0.017 0.000 1.142 89 F CB 0.366 39.351 39.000 -0.024 0.000 1.275 89 F HN 0.416 nan 8.300 nan 0.000 0.544 90 L N 0.929 122.272 121.223 0.200 0.000 2.638 90 L HA 0.377 4.717 4.340 0.000 0.000 0.232 90 L C -0.529 176.385 176.870 0.074 0.000 1.099 90 L CA 0.470 55.368 54.840 0.097 0.000 0.883 90 L CB -0.683 41.416 42.059 0.067 0.000 1.136 90 L HN 0.714 nan 8.230 nan 0.000 0.492 91 N N -2.940 115.814 118.700 0.090 0.000 2.598 91 N HA 0.365 5.105 4.740 0.000 0.000 0.263 91 N C -2.675 172.867 175.510 0.054 0.000 1.254 91 N CA -1.591 51.490 53.050 0.052 0.000 0.863 91 N CB 0.522 39.026 38.487 0.028 0.000 1.586 91 N HN -0.363 nan 8.380 nan 0.000 0.491 92 P HA -0.135 nan 4.420 nan 0.000 0.217 92 P C 0.941 178.249 177.300 0.013 0.000 1.148 92 P CA 1.720 64.833 63.100 0.022 0.000 0.834 92 P CB 0.151 31.855 31.700 0.008 0.000 0.783 93 S N -0.846 114.856 115.700 0.003 0.000 2.440 93 S HA -0.124 4.346 4.470 0.000 0.000 0.240 93 S C 0.905 175.486 174.600 -0.033 0.000 1.014 93 S CA 0.876 59.068 58.200 -0.014 0.000 0.980 93 S CB -0.847 62.343 63.200 -0.017 0.000 0.775 93 S HN 0.183 nan 8.310 nan 0.000 0.499 94 L N 1.872 123.078 121.223 -0.028 0.000 2.352 94 L HA 0.302 4.642 4.340 0.000 0.000 0.272 94 L C 1.007 177.870 176.870 -0.012 0.000 1.109 94 L CA -0.282 54.500 54.840 -0.097 0.000 0.952 94 L CB 0.622 42.568 42.059 -0.188 0.000 1.314 94 L HN 0.030 nan 8.230 nan 0.000 0.427 95 Q N 0.056 119.840 119.800 -0.027 0.000 2.226 95 Q HA 0.060 4.400 4.340 0.000 0.000 0.199 95 Q C 0.742 176.752 176.000 0.017 0.000 0.945 95 Q CA 0.674 56.485 55.803 0.012 0.000 0.861 95 Q CB 0.658 29.389 28.738 -0.012 0.000 0.953 95 Q HN 0.479 nan 8.270 nan 0.000 0.490 96 T N 0.283 114.809 114.554 -0.046 0.000 2.965 96 T HA 0.517 4.867 4.350 0.000 0.000 0.306 96 T C -1.553 173.070 174.700 -0.128 0.000 0.991 96 T CA -0.587 61.486 62.100 -0.046 0.000 1.001 96 T CB 0.708 69.561 68.868 -0.024 0.000 0.984 96 T HN -0.136 nan 8.240 nan 0.000 0.446 97 V N 5.511 125.303 119.914 -0.203 0.000 2.417 97 V HA 0.488 4.608 4.120 0.000 0.000 0.291 97 V C 0.427 176.449 176.094 -0.120 0.000 1.024 97 V CA -0.728 61.412 62.300 -0.267 0.000 0.861 97 V CB 1.881 33.333 31.823 -0.618 0.000 0.985 97 V HN 0.964 nan 8.190 nan 0.000 0.436 98 T N 6.625 121.136 114.554 -0.071 0.000 2.738 98 T HA 0.515 4.865 4.350 0.000 0.000 0.298 98 T C -0.273 174.434 174.700 0.012 0.000 0.962 98 T CA -0.356 61.739 62.100 -0.009 0.000 0.972 98 T CB 0.518 69.396 68.868 0.018 0.000 0.928 98 T HN 0.211 nan 8.240 nan 0.000 0.474 99 L N 4.530 125.768 121.223 0.025 0.000 2.331 99 L HA 0.438 4.778 4.340 0.000 0.000 0.278 99 L C 0.033 177.060 176.870 0.263 0.000 1.106 99 L CA 0.049 54.940 54.840 0.086 0.000 0.824 99 L CB 0.282 42.271 42.059 -0.117 0.000 1.142 99 L HN 0.493 nan 8.230 nan 0.000 0.443 100 L N 4.849 126.246 121.223 0.291 0.000 2.334 100 L HA 0.807 5.148 4.340 0.000 0.000 0.276 100 L C -0.563 176.396 176.870 0.149 0.000 1.014 100 L CA -0.685 54.284 54.840 0.215 0.000 0.815 100 L CB 1.860 43.978 42.059 0.099 0.000 1.268 100 L HN 0.482 nan 8.230 nan 0.000 0.428 101 L N 3.009 124.192 121.223 -0.066 0.000 2.545 101 L HA 0.680 5.020 4.340 0.000 0.000 0.258 101 L C -1.615 175.102 176.870 -0.254 0.000 0.942 101 L CA -0.491 54.133 54.840 -0.360 0.000 0.855 101 L CB 2.336 43.691 42.059 -1.172 0.000 1.374 101 L HN 0.661 nan 8.230 nan 0.000 0.411 102 K N 3.920 124.188 120.400 -0.221 0.000 2.588 102 K HA 0.871 5.191 4.320 0.000 0.000 0.250 102 K C -2.028 174.483 176.600 -0.148 0.000 0.972 102 K CA 0.236 56.427 56.287 -0.159 0.000 0.821 102 K CB 2.087 34.525 32.500 -0.104 0.000 1.249 102 K HN 0.785 nan 8.250 nan 0.000 0.442 103 A N 3.493 126.228 122.820 -0.141 0.000 2.475 103 A HA 0.816 5.136 4.320 0.000 0.000 0.301 103 A C -1.346 176.184 177.584 -0.090 0.000 1.059 103 A CA -0.671 51.296 52.037 -0.116 0.000 0.710 103 A CB 1.198 20.117 19.000 -0.135 0.000 1.288 103 A HN 0.752 nan 8.150 nan 0.000 0.408 104 E N 0.104 120.262 120.200 -0.070 0.000 2.369 104 E HA 0.664 5.014 4.350 0.000 0.000 0.270 104 E C 0.285 176.858 176.600 -0.046 0.000 0.909 104 E CA -0.197 56.169 56.400 -0.056 0.000 0.775 104 E CB 2.153 31.824 29.700 -0.048 0.000 1.270 104 E HN 1.841 nan 8.360 nan 0.000 0.445 105 G N 1.550 110.327 108.800 -0.039 0.000 2.642 105 G HA2 -0.205 3.755 3.960 0.000 0.000 0.231 105 G HA3 -0.205 3.755 3.960 0.000 0.000 0.231 105 G C -2.302 172.581 174.900 -0.029 0.000 1.338 105 G CA -0.911 44.171 45.100 -0.030 0.000 0.883 105 G HN 0.478 nan 8.290 nan 0.000 0.570 106 P HA 0.180 nan 4.420 nan 0.000 0.277 106 P C -0.116 177.172 177.300 -0.019 0.000 1.617 106 P CA 0.829 63.919 63.100 -0.017 0.000 0.829 106 P CB -0.611 31.082 31.700 -0.012 0.000 1.774 107 K N -0.322 120.060 120.400 -0.029 0.000 2.267 107 K HA 0.419 4.739 4.320 0.000 0.000 0.246 107 K C -0.169 176.406 176.600 -0.042 0.000 0.954 107 K CA -0.912 55.355 56.287 -0.033 0.000 0.824 107 K CB 1.995 34.469 32.500 -0.043 0.000 1.167 107 K HN -0.032 nan 8.250 nan 0.000 0.431 108 E N 1.456 121.633 120.200 -0.038 0.000 2.223 108 E HA 0.121 4.471 4.350 0.000 0.000 0.282 108 E C -0.823 175.716 176.600 -0.102 0.000 1.046 108 E CA -0.487 55.880 56.400 -0.056 0.000 0.857 108 E CB 1.278 30.971 29.700 -0.011 0.000 1.055 108 E HN 0.195 nan 8.360 nan 0.000 0.409 109 V N 5.300 125.112 119.914 -0.169 0.000 2.368 109 V HA 0.152 4.272 4.120 0.000 0.000 0.266 109 V C 0.326 176.321 176.094 -0.164 0.000 1.045 109 V CA -0.183 62.014 62.300 -0.171 0.000 0.899 109 V CB 0.495 32.204 31.823 -0.190 0.000 1.006 109 V HN 0.556 nan 8.190 nan 0.000 0.470 110 K N 2.772 123.122 120.400 -0.082 0.000 2.168 110 K HA 0.685 5.005 4.320 0.000 0.000 0.239 110 K C 1.235 177.887 176.600 0.086 0.000 0.999 110 K CA -0.256 56.028 56.287 -0.005 0.000 0.900 110 K CB 1.610 34.121 32.500 0.018 0.000 1.111 110 K HN 0.557 nan 8.250 nan 0.000 0.452 111 A N 1.183 124.104 122.820 0.168 0.000 2.121 111 A HA -0.128 4.192 4.320 0.000 0.000 0.218 111 A C 1.668 179.454 177.584 0.337 0.000 1.154 111 A CA 1.007 53.243 52.037 0.332 0.000 0.679 111 A CB -0.464 18.638 19.000 0.170 0.000 0.795 111 A HN 0.731 nan 8.150 nan 0.000 0.458 112 R N -0.343 120.261 120.500 0.173 0.000 2.235 112 R HA -0.056 4.284 4.340 0.000 0.000 0.213 112 R C 1.116 177.485 176.300 0.115 0.000 1.059 112 R CA 1.268 57.447 56.100 0.132 0.000 0.997 112 R CB -0.574 29.770 30.300 0.073 0.000 0.884 112 R HN 0.378 nan 8.270 nan 0.000 0.462 113 D N 0.642 121.079 120.400 0.062 0.000 2.348 113 D HA -0.061 4.579 4.640 0.000 0.000 0.216 113 D C -0.335 175.897 176.300 -0.114 0.000 0.970 113 D CA 0.212 54.172 54.000 -0.066 0.000 0.889 113 D CB -0.026 40.672 40.800 -0.171 0.000 0.912 113 D HN 0.039 nan 8.370 nan 0.000 0.524 114 F N 0.794 120.741 119.950 -0.005 0.000 2.529 114 F HA 0.120 4.647 4.527 0.000 0.000 0.365 114 F C 0.596 176.397 175.800 0.001 0.000 1.102 114 F CA -0.978 57.022 58.000 -0.001 0.000 1.271 114 F CB 0.346 39.351 39.000 0.009 0.000 1.120 114 F HN -0.100 nan 8.300 nan 0.000 0.579 115 L N 5.353 126.660 121.223 0.140 0.000 2.534 115 L HA 0.338 4.678 4.340 0.000 0.000 0.271 115 L C -2.607 174.325 176.870 0.103 0.000 1.178 115 L CA -1.647 53.245 54.840 0.087 0.000 0.907 115 L CB -0.802 41.287 42.059 0.050 0.000 1.164 115 L HN 0.264 nan 8.230 nan 0.000 0.482 116 P HA 0.128 nan 4.420 nan 0.000 0.264 116 P C -0.988 176.334 177.300 0.038 0.000 1.183 116 P CA -0.023 63.113 63.100 0.060 0.000 0.763 116 P CB 0.712 32.440 31.700 0.046 0.000 0.807 117 V N 1.983 121.912 119.914 0.025 0.000 2.459 117 V HA 0.447 4.567 4.120 0.000 0.000 0.295 117 V C 1.361 177.450 176.094 -0.008 0.000 1.029 117 V CA -0.354 61.942 62.300 -0.005 0.000 0.874 117 V CB 0.780 32.578 31.823 -0.042 0.000 0.985 117 V HN 0.678 nan 8.190 nan 0.000 0.438 118 A N 3.010 125.821 122.820 -0.014 0.000 1.873 118 A HA -0.243 4.077 4.320 0.000 0.000 0.219 118 A C 1.453 179.034 177.584 -0.005 0.000 1.269 118 A CA 2.684 54.715 52.037 -0.010 0.000 0.671 118 A CB -0.566 18.424 19.000 -0.017 0.000 0.842 118 A HN 0.884 nan 8.150 nan 0.000 0.460 119 D N -1.378 119.009 120.400 -0.022 0.000 2.340 119 D HA 0.282 4.922 4.640 0.000 0.000 0.217 119 D C -0.160 176.156 176.300 0.028 0.000 1.081 119 D CA 0.135 54.134 54.000 -0.002 0.000 0.842 119 D CB 0.287 41.076 40.800 -0.019 0.000 0.934 119 D HN 0.167 nan 8.370 nan 0.000 0.511 120 V N 0.804 120.728 119.914 0.016 0.000 2.581 120 V HA 0.322 4.442 4.120 0.000 0.000 0.303 120 V C 0.200 176.363 176.094 0.116 0.000 1.041 120 V CA -0.770 61.594 62.300 0.107 0.000 0.907 120 V CB 2.918 34.732 31.823 -0.015 0.000 0.994 120 V HN -0.077 nan 8.190 nan 0.000 0.442 121 E N 3.410 123.706 120.200 0.160 0.000 2.288 121 E HA 0.543 4.893 4.350 0.000 0.000 0.268 121 E C -1.661 174.987 176.600 0.080 0.000 0.885 121 E CA -0.743 55.714 56.400 0.094 0.000 0.767 121 E CB 2.265 32.007 29.700 0.071 0.000 1.220 121 E HN 0.644 nan 8.360 nan 0.000 0.427 122 I N 4.298 124.899 120.570 0.052 0.000 2.371 122 I HA 0.229 4.399 4.170 0.000 0.000 0.282 122 I C 1.189 177.321 176.117 0.026 0.000 1.031 122 I CA -0.307 61.011 61.300 0.030 0.000 1.180 122 I CB 0.969 38.988 38.000 0.032 0.000 1.336 122 I HN 0.415 nan 8.210 nan 0.000 0.467 123 M N 2.700 122.308 119.600 0.014 0.000 2.561 123 M HA 0.085 4.565 4.480 0.000 0.000 0.238 123 M C 0.535 176.845 176.300 0.017 0.000 1.131 123 M CA 0.568 55.877 55.300 0.016 0.000 1.046 123 M CB -0.452 32.153 32.600 0.008 0.000 1.532 123 M HN 0.527 nan 8.290 nan 0.000 0.497 124 N N 1.183 119.892 118.700 0.015 0.000 2.990 124 N HA 0.229 4.969 4.740 0.000 0.000 0.288 124 N C -2.333 173.199 175.510 0.038 0.000 1.624 124 N CA -1.976 51.086 53.050 0.020 0.000 0.961 124 N CB 0.675 39.167 38.487 0.008 0.000 1.259 124 N HN -0.131 nan 8.380 nan 0.000 0.489 125 P HA -0.038 nan 4.420 nan 0.000 0.212 125 P C 0.402 177.741 177.300 0.064 0.000 1.180 125 P CA 1.100 64.236 63.100 0.060 0.000 0.906 125 P CB 0.291 32.021 31.700 0.050 0.000 0.782 126 D N -0.622 119.810 120.400 0.053 0.000 2.392 126 D HA -0.046 4.594 4.640 0.000 0.000 0.228 126 D C 0.796 177.137 176.300 0.070 0.000 1.003 126 D CA 0.215 54.247 54.000 0.055 0.000 0.917 126 D CB -0.414 40.413 40.800 0.045 0.000 0.890 126 D HN 0.097 nan 8.370 nan 0.000 0.532 127 L N 2.224 123.490 121.223 0.071 0.000 2.540 127 L HA -0.077 4.264 4.340 0.000 0.000 0.276 127 L C 0.333 177.271 176.870 0.113 0.000 1.212 127 L CA 0.157 55.049 54.840 0.087 0.000 0.893 127 L CB 0.329 42.430 42.059 0.071 0.000 1.138 127 L HN 0.028 nan 8.230 nan 0.000 0.491 128 H N 6.668 125.757 119.070 0.032 0.000 2.864 128 H HA 0.138 4.694 4.556 0.000 0.000 0.281 128 H C 0.500 175.850 175.328 0.037 0.000 1.093 128 H CA -0.405 55.661 56.048 0.030 0.000 1.453 128 H CB 0.811 30.582 29.762 0.016 0.000 1.462 128 H HN 0.697 nan 8.280 nan 0.000 0.480 129 I N 3.359 123.776 120.570 -0.255 0.000 2.556 129 I HA 0.226 4.396 4.170 0.000 0.000 0.251 129 I C 1.142 177.099 176.117 -0.266 0.000 1.105 129 I CA 0.582 61.805 61.300 -0.127 0.000 1.436 129 I CB -1.140 36.845 38.000 -0.026 0.000 1.139 129 I HN 0.535 nan 8.210 nan 0.000 0.438 130 A N -0.195 122.269 122.820 -0.594 0.000 2.566 130 A HA 0.662 4.982 4.320 0.000 0.000 0.290 130 A C -0.861 176.542 177.584 -0.301 0.000 1.071 130 A CA -0.340 51.500 52.037 -0.329 0.000 0.658 130 A CB 0.842 19.772 19.000 -0.116 0.000 1.285 130 A HN 0.010 nan 8.150 nan 0.000 0.427 131 T N 1.602 116.148 114.554 -0.013 0.000 2.833 131 T HA 0.533 4.883 4.350 0.000 0.000 0.297 131 T C -1.054 173.650 174.700 0.006 0.000 1.015 131 T CA -0.191 61.932 62.100 0.037 0.000 0.963 131 T CB 0.203 69.156 68.868 0.142 0.000 0.955 131 T HN 0.390 nan 8.240 nan 0.000 0.449 132 L N 3.379 124.589 121.223 -0.021 0.000 2.289 132 L HA 0.536 4.876 4.340 0.000 0.000 0.285 132 L C 1.204 178.066 176.870 -0.013 0.000 1.049 132 L CA -0.286 54.540 54.840 -0.023 0.000 0.804 132 L CB 1.182 43.215 42.059 -0.042 0.000 1.195 132 L HN 0.555 nan 8.230 nan 0.000 0.428 133 E N 1.850 122.045 120.200 -0.009 0.000 2.040 133 E HA 0.146 4.496 4.350 0.000 0.000 0.205 133 E C -0.395 176.199 176.600 -0.010 0.000 0.936 133 E CA 0.852 57.249 56.400 -0.006 0.000 0.900 133 E CB 0.486 30.184 29.700 -0.003 0.000 0.889 133 E HN 0.554 nan 8.360 nan 0.000 0.503 134 E N -1.549 118.644 120.200 -0.012 0.000 2.356 134 E HA 0.387 4.737 4.350 0.000 0.000 0.275 134 E C -0.160 176.430 176.600 -0.016 0.000 0.904 134 E CA -0.228 56.164 56.400 -0.013 0.000 0.757 134 E CB 1.533 31.227 29.700 -0.010 0.000 1.232 134 E HN 0.566 nan 8.360 nan 0.000 0.442 135 G N 1.731 110.520 108.800 -0.019 0.000 2.258 135 G HA2 -0.272 3.688 3.960 0.000 0.000 0.274 135 G HA3 -0.272 3.688 3.960 0.000 0.000 0.274 135 G C 0.549 175.433 174.900 -0.025 0.000 1.021 135 G CA 0.357 45.444 45.100 -0.021 0.000 0.798 135 G HN 0.654 nan 8.290 nan 0.000 0.507 136 G N -0.248 108.535 108.800 -0.028 0.000 2.448 136 G HA2 0.498 4.458 3.960 0.000 0.000 0.309 136 G HA3 0.498 4.458 3.960 0.000 0.000 0.309 136 G C 0.249 175.122 174.900 -0.045 0.000 1.027 136 G CA -0.484 44.595 45.100 -0.034 0.000 1.104 136 G HN 0.375 nan 8.290 nan 0.000 0.428 137 R N 3.421 123.892 120.500 -0.048 0.000 2.215 137 R HA 0.395 4.735 4.340 0.000 0.000 0.336 137 R C -1.674 174.583 176.300 -0.072 0.000 0.996 137 R CA -0.845 55.220 56.100 -0.058 0.000 0.847 137 R CB 1.079 31.348 30.300 -0.053 0.000 1.127 137 R HN 0.370 nan 8.270 nan 0.000 0.465 138 L N 4.670 125.842 121.223 -0.085 0.000 2.415 138 L HA 0.437 4.777 4.340 0.000 0.000 0.268 138 L C -1.413 175.387 176.870 -0.117 0.000 0.984 138 L CA -0.307 54.472 54.840 -0.101 0.000 0.853 138 L CB 1.471 43.469 42.059 -0.101 0.000 1.215 138 L HN 0.620 nan 8.230 nan 0.000 0.419 139 N N 5.296 123.922 118.700 -0.123 0.000 2.531 139 N HA 0.700 5.440 4.740 0.000 0.000 0.268 139 N C -0.964 174.465 175.510 -0.136 0.000 1.023 139 N CA -0.598 52.378 53.050 -0.123 0.000 0.896 139 N CB 1.053 39.475 38.487 -0.108 0.000 1.233 139 N HN 0.546 nan 8.380 nan 0.000 0.512 140 M N 1.370 120.913 119.600 -0.095 0.000 2.667 140 M HA 0.617 5.097 4.480 0.000 0.000 0.286 140 M C -1.752 174.580 176.300 0.053 0.000 1.270 140 M CA -0.294 54.977 55.300 -0.048 0.000 0.826 140 M CB 2.014 34.604 32.600 -0.017 0.000 1.743 140 M HN 0.287 nan 8.290 nan 0.000 0.460 141 E N 2.718 122.990 120.200 0.119 0.000 2.255 141 E HA 0.486 4.836 4.350 0.000 0.000 0.256 141 E C -1.005 175.699 176.600 0.174 0.000 0.887 141 E CA -0.503 55.998 56.400 0.167 0.000 0.782 141 E CB 2.174 31.980 29.700 0.177 0.000 1.214 141 E HN 0.636 nan 8.360 nan 0.000 0.417 142 V N 0.985 121.006 119.914 0.179 0.000 2.347 142 V HA 0.575 4.695 4.120 0.000 0.000 0.280 142 V C 0.159 176.290 176.094 0.061 0.000 1.021 142 V CA -1.087 61.282 62.300 0.115 0.000 0.847 142 V CB 1.252 33.131 31.823 0.093 0.000 0.990 142 V HN 0.530 nan 8.190 nan 0.000 0.444 143 R N 4.570 125.106 120.500 0.060 0.000 2.594 143 R HA 0.650 4.990 4.340 0.000 0.000 0.272 143 R C -0.968 175.365 176.300 0.055 0.000 1.074 143 R CA 0.109 56.237 56.100 0.046 0.000 1.105 143 R CB 1.206 31.533 30.300 0.046 0.000 1.008 143 R HN 0.718 nan 8.270 nan 0.000 0.472 144 V N 3.507 123.470 119.914 0.082 0.000 2.733 144 V HA 0.383 4.503 4.120 0.000 0.000 0.306 144 V C -1.063 175.176 176.094 0.243 0.000 1.084 144 V CA -0.855 61.554 62.300 0.182 0.000 0.905 144 V CB 2.050 34.050 31.823 0.295 0.000 1.010 144 V HN 0.901 nan 8.190 nan 0.000 0.424 145 D N 1.702 122.252 120.400 0.249 0.000 2.450 145 D HA 0.706 5.346 4.640 0.000 0.000 0.238 145 D C -0.394 175.935 176.300 0.047 0.000 1.020 145 D CA -0.825 53.273 54.000 0.164 0.000 1.010 145 D CB 1.610 42.448 40.800 0.064 0.000 1.342 145 D HN 0.660 nan 8.370 nan 0.000 0.530 146 R N -0.008 120.418 120.500 -0.124 0.000 2.275 146 R HA 0.804 5.144 4.340 0.000 0.000 0.326 146 R C -0.086 175.852 176.300 -0.602 0.000 0.973 146 R CA -0.855 55.060 56.100 -0.309 0.000 0.854 146 R CB 1.351 31.593 30.300 -0.096 0.000 1.156 146 R HN 0.413 nan 8.270 nan 0.000 0.487 147 G N 1.188 109.300 108.800 -1.147 0.000 2.947 147 G HA2 0.611 4.572 3.960 0.000 0.000 0.293 147 G HA3 0.611 4.572 3.960 0.000 0.000 0.293 147 G C -1.166 173.352 174.900 -0.636 0.000 1.243 147 G CA -0.298 44.148 45.100 -1.089 0.000 0.802 147 G HN 0.647 nan 8.290 nan 0.000 0.560 148 V N -2.924 116.865 119.914 -0.207 0.000 2.888 148 V HA 0.913 5.033 4.120 0.000 0.000 0.309 148 V C 0.673 176.941 176.094 0.291 0.000 1.114 148 V CA 0.543 62.896 62.300 0.088 0.000 0.940 148 V CB 0.912 32.761 31.823 0.042 0.000 1.021 148 V HN 2.760 nan 8.190 nan 0.000 0.426 149 G N 2.597 111.562 108.800 0.274 0.000 2.562 149 G HA2 -0.254 3.706 3.960 0.000 0.000 0.250 149 G HA3 -0.254 3.706 3.960 0.000 0.000 0.250 149 G C -0.912 174.146 174.900 0.263 0.000 1.269 149 G CA 0.518 45.769 45.100 0.250 0.000 0.919 149 G HN 2.082 nan 8.290 nan 0.000 0.574 150 Y N -0.049 120.307 120.300 0.095 0.000 2.335 150 Y HA 0.557 5.107 4.550 0.000 0.000 0.338 150 Y C 0.115 176.042 175.900 0.045 0.000 0.977 150 Y CA -0.709 57.399 58.100 0.013 0.000 1.114 150 Y CB 1.846 40.304 38.460 -0.002 0.000 1.182 150 Y HN 0.604 nan 8.280 nan 0.000 0.463 151 V N 7.343 127.258 119.914 0.002 0.000 2.380 151 V HA 0.346 4.467 4.120 0.000 0.000 0.286 151 V C -2.545 173.587 176.094 0.064 0.000 1.015 151 V CA -2.313 60.095 62.300 0.179 0.000 0.834 151 V CB 1.048 33.081 31.823 0.350 0.000 1.009 151 V HN 0.727 nan 8.190 nan 0.000 0.428 152 P HA 0.062 nan 4.420 nan 0.000 0.265 152 P C 0.994 178.144 177.300 -0.251 0.000 1.187 152 P CA 0.385 63.527 63.100 0.070 0.000 0.766 152 P CB 0.927 32.684 31.700 0.096 0.000 0.820 153 A N 3.366 126.045 122.820 -0.235 0.000 2.076 153 A HA -0.242 4.078 4.320 0.000 0.000 0.220 153 A C 2.053 179.448 177.584 -0.314 0.000 1.160 153 A CA 1.783 53.606 52.037 -0.356 0.000 0.653 153 A CB -1.003 17.922 19.000 -0.125 0.000 0.801 153 A HN 0.662 nan 8.150 nan 0.000 0.455 154 E N -0.621 119.473 120.200 -0.177 0.000 2.158 154 E HA -0.169 4.181 4.350 0.000 0.000 0.191 154 E C 1.947 178.486 176.600 -0.101 0.000 0.982 154 E CA 1.194 57.537 56.400 -0.096 0.000 0.823 154 E CB -0.011 29.668 29.700 -0.035 0.000 0.766 154 E HN 0.455 nan 8.360 nan 0.000 0.468 155 K N -0.073 120.245 120.400 -0.137 0.000 2.025 155 K HA -0.169 4.151 4.320 0.000 0.000 0.207 155 K C 1.910 178.501 176.600 -0.014 0.000 1.049 155 K CA 2.215 58.470 56.287 -0.053 0.000 0.933 155 K CB -0.195 32.308 32.500 0.004 0.000 0.714 155 K HN 0.394 nan 8.250 nan 0.000 0.438 156 H N -2.855 116.246 119.070 0.051 0.000 2.418 156 H HA 0.334 4.890 4.556 0.000 0.000 0.300 156 H C 0.795 176.146 175.328 0.039 0.000 1.041 156 H CA 0.295 56.374 56.048 0.051 0.000 1.364 156 H CB -0.593 29.209 29.762 0.067 0.000 1.439 156 H HN 0.168 nan 8.280 nan 0.000 0.540 157 G N 2.428 111.269 108.800 0.068 0.000 2.331 157 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 157 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 157 G C -0.428 174.552 174.900 0.133 0.000 0.879 157 G CA 0.183 45.333 45.100 0.082 0.000 1.287 157 G HN 0.315 nan 8.290 nan 0.000 0.383 158 I N 1.363 122.039 120.570 0.177 0.000 2.472 158 I HA 0.365 4.535 4.170 0.000 0.000 0.290 158 I C 0.860 177.012 176.117 0.059 0.000 1.016 158 I CA -0.395 60.974 61.300 0.114 0.000 1.348 158 I CB 1.577 39.644 38.000 0.111 0.000 1.417 158 I HN 0.649 nan 8.210 nan 0.000 0.521 159 K N 2.535 122.952 120.400 0.028 0.000 2.920 159 K HA 0.433 4.753 4.320 0.000 0.000 0.175 159 K C -0.375 176.207 176.600 -0.029 0.000 1.099 159 K CA -0.494 55.789 56.287 -0.005 0.000 0.939 159 K CB 0.773 33.270 32.500 -0.004 0.000 1.148 159 K HN 0.229 nan 8.250 nan 0.000 0.613 160 D N 1.270 121.647 120.400 -0.037 0.000 2.084 160 D HA -0.046 4.594 4.640 0.000 0.000 0.196 160 D C -0.106 176.129 176.300 -0.107 0.000 0.985 160 D CA 1.368 55.338 54.000 -0.050 0.000 0.826 160 D CB 0.352 41.136 40.800 -0.027 0.000 0.978 160 D HN 0.283 nan 8.370 nan 0.000 0.456 161 R N -0.338 120.040 120.500 -0.204 0.000 2.664 161 R HA 0.371 4.711 4.340 0.000 0.000 0.286 161 R C 0.917 177.041 176.300 -0.294 0.000 0.967 161 R CA -0.459 55.427 56.100 -0.357 0.000 0.933 161 R CB 0.925 30.713 30.300 -0.853 0.000 1.146 161 R HN 0.038 nan 8.270 nan 0.000 0.468 162 I N -0.894 119.541 120.570 -0.225 0.000 2.286 162 I HA -0.173 3.998 4.170 0.000 0.000 0.248 162 I C 0.524 176.581 176.117 -0.100 0.000 1.115 162 I CA 1.453 62.681 61.300 -0.119 0.000 1.392 162 I CB -0.352 37.609 38.000 -0.065 0.000 1.065 162 I HN 0.491 nan 8.210 nan 0.000 0.418 163 N N 1.983 120.585 118.700 -0.163 0.000 2.398 163 N HA 0.309 5.049 4.740 0.000 0.000 0.188 163 N C 0.733 176.282 175.510 0.065 0.000 1.122 163 N CA 0.512 53.568 53.050 0.009 0.000 0.866 163 N CB -0.384 38.211 38.487 0.180 0.000 0.970 163 N HN 0.555 nan 8.380 nan 0.000 0.462 164 A N 1.282 124.035 122.820 -0.111 0.000 2.386 164 A HA 0.477 4.797 4.320 0.000 0.000 0.246 164 A C 0.310 177.949 177.584 0.090 0.000 1.089 164 A CA -0.479 51.600 52.037 0.070 0.000 0.790 164 A CB -0.059 18.916 19.000 -0.041 0.000 1.042 164 A HN 0.408 nan 8.150 nan 0.000 0.497 165 I N -1.133 119.503 120.570 0.111 0.000 2.418 165 I HA 0.521 4.691 4.170 0.000 0.000 0.287 165 I C -2.880 173.273 176.117 0.060 0.000 1.008 165 I CA -2.624 58.720 61.300 0.074 0.000 1.104 165 I CB 1.898 39.932 38.000 0.057 0.000 1.264 165 I HN 0.237 nan 8.210 nan 0.000 0.438 166 P HA 0.243 nan 4.420 nan 0.000 0.270 166 P C -0.677 176.648 177.300 0.042 0.000 1.223 166 P CA -0.196 62.948 63.100 0.074 0.000 0.785 166 P CB 1.045 32.786 31.700 0.068 0.000 0.923 167 V N 1.202 121.159 119.914 0.072 0.000 2.876 167 V HA 0.239 4.359 4.120 0.000 0.000 0.312 167 V C -0.303 175.792 176.094 0.002 0.000 1.085 167 V CA -0.829 61.479 62.300 0.014 0.000 0.945 167 V CB 2.001 33.822 31.823 -0.004 0.000 1.017 167 V HN 0.437 nan 8.190 nan 0.000 0.428 168 D N 2.773 123.125 120.400 -0.079 0.000 2.493 168 D HA 0.287 4.927 4.640 0.000 0.000 0.240 168 D C 0.298 176.384 176.300 -0.356 0.000 1.142 168 D CA 0.371 54.261 54.000 -0.183 0.000 0.872 168 D CB 1.394 42.117 40.800 -0.127 0.000 1.173 168 D HN 0.785 nan 8.370 nan 0.000 0.467 169 A N 2.264 124.794 122.820 -0.483 0.000 2.347 169 A HA 0.391 4.711 4.320 0.000 0.000 0.287 169 A C 0.233 177.127 177.584 -1.149 0.000 1.199 169 A CA -0.698 50.828 52.037 -0.852 0.000 0.851 169 A CB 0.244 18.750 19.000 -0.824 0.000 1.118 169 A HN 0.395 nan 8.150 nan 0.000 0.525 170 V N 0.783 120.130 119.914 -0.947 0.000 2.250 170 V HA 0.502 4.622 4.120 0.000 0.000 0.268 170 V C -0.421 175.447 176.094 -0.376 0.000 1.043 170 V CA -0.248 61.705 62.300 -0.579 0.000 0.814 170 V CB -0.587 31.044 31.823 -0.320 0.000 1.072 170 V HN 0.642 nan 8.190 nan 0.000 0.451 171 F N 0.942 120.839 119.950 -0.088 0.000 2.727 171 F HA 0.409 4.936 4.527 0.000 0.000 0.302 171 F C 1.391 177.168 175.800 -0.039 0.000 1.097 171 F CA -0.109 57.851 58.000 -0.067 0.000 1.330 171 F CB 0.283 39.251 39.000 -0.053 0.000 1.084 171 F HN 0.454 nan 8.300 nan 0.000 0.578 172 S N 0.619 116.401 115.700 0.137 0.000 2.525 172 S HA 0.322 4.792 4.470 0.000 0.000 0.290 172 S C -1.624 173.018 174.600 0.070 0.000 1.152 172 S CA -0.972 57.290 58.200 0.104 0.000 1.072 172 S CB 1.540 64.803 63.200 0.106 0.000 1.027 172 S HN -0.135 nan 8.310 nan 0.000 0.500 173 P HA 0.103 nan 4.420 nan 0.000 0.236 173 P C -0.535 176.813 177.300 0.081 0.000 1.177 173 P CA 0.377 63.508 63.100 0.052 0.000 0.773 173 P CB 0.207 31.929 31.700 0.036 0.000 0.878 174 V N 2.243 122.216 119.914 0.098 0.000 2.333 174 V HA 0.146 4.266 4.120 0.000 0.000 0.274 174 V C 1.499 177.673 176.094 0.134 0.000 1.028 174 V CA -0.450 61.933 62.300 0.137 0.000 0.851 174 V CB 1.291 33.198 31.823 0.140 0.000 1.000 174 V HN 0.044 nan 8.190 nan 0.000 0.456 175 R N 4.324 124.910 120.500 0.144 0.000 2.073 175 R HA 0.092 4.432 4.340 0.000 0.000 0.229 175 R C 0.477 176.855 176.300 0.130 0.000 1.120 175 R CA 0.765 56.924 56.100 0.099 0.000 0.967 175 R CB -0.122 30.195 30.300 0.028 0.000 0.862 175 R HN 0.752 nan 8.270 nan 0.000 0.436 176 R N 0.101 120.739 120.500 0.231 0.000 2.643 176 R HA 0.521 4.861 4.340 0.000 0.000 0.269 176 R C -0.902 175.604 176.300 0.344 0.000 1.037 176 R CA -0.804 55.455 56.100 0.265 0.000 0.894 176 R CB 1.832 32.290 30.300 0.264 0.000 1.238 176 R HN -0.091 nan 8.270 nan 0.000 0.459 177 V N -1.561 118.504 119.914 0.252 0.000 2.864 177 V HA 1.022 5.142 4.120 0.000 0.000 0.314 177 V C -0.380 175.846 176.094 0.220 0.000 1.073 177 V CA -0.870 61.560 62.300 0.217 0.000 0.956 177 V CB 1.633 33.536 31.823 0.134 0.000 1.023 177 V HN 1.096 nan 8.190 nan 0.000 0.435 178 A N 3.649 126.602 122.820 0.220 0.000 2.513 178 A HA 0.880 5.201 4.320 0.000 0.000 0.296 178 A C -1.114 176.669 177.584 0.331 0.000 1.052 178 A CA -0.550 51.648 52.037 0.268 0.000 0.714 178 A CB 1.466 20.608 19.000 0.235 0.000 1.279 178 A HN 1.899 nan 8.150 nan 0.000 0.397 179 F N 0.401 120.398 119.950 0.079 0.000 2.576 179 F HA 0.899 5.426 4.527 0.000 0.000 0.313 179 F C -0.722 175.111 175.800 0.055 0.000 1.078 179 F CA -1.033 57.008 58.000 0.068 0.000 0.921 179 F CB 1.780 40.823 39.000 0.073 0.000 1.232 179 F HN 0.469 nan 8.300 nan 0.000 0.459 180 Q N 2.343 122.084 119.800 -0.097 0.000 2.347 180 Q HA 0.567 4.907 4.340 0.000 0.000 0.271 180 Q C -1.461 174.410 176.000 -0.215 0.000 1.064 180 Q CA -0.802 54.857 55.803 -0.239 0.000 0.800 180 Q CB 2.796 31.480 28.738 -0.090 0.000 1.304 180 Q HN 0.706 nan 8.270 nan 0.000 0.438 181 V N 3.558 123.312 119.914 -0.266 0.000 2.266 181 V HA 0.354 4.474 4.120 0.000 0.000 0.271 181 V C -0.912 175.129 176.094 -0.089 0.000 1.032 181 V CA -0.731 61.479 62.300 -0.149 0.000 0.806 181 V CB 0.812 32.536 31.823 -0.165 0.000 1.052 181 V HN 0.686 nan 8.190 nan 0.000 0.449 182 E N 2.165 122.334 120.200 -0.051 0.000 2.231 182 E HA 0.453 4.803 4.350 0.000 0.000 0.277 182 E C -0.728 175.863 176.600 -0.015 0.000 0.999 182 E CA -0.809 55.572 56.400 -0.033 0.000 0.827 182 E CB 0.780 30.466 29.700 -0.024 0.000 1.101 182 E HN 0.437 nan 8.360 nan 0.000 0.393 183 D N 1.203 121.596 120.400 -0.012 0.000 2.443 183 D HA 0.139 4.779 4.640 0.000 0.000 0.239 183 D C -0.132 176.170 176.300 0.002 0.000 1.136 183 D CA 0.308 54.306 54.000 -0.002 0.000 0.879 183 D CB 0.817 41.615 40.800 -0.003 0.000 1.195 183 D HN 0.375 nan 8.370 nan 0.000 0.443 184 T N 0.342 114.900 114.554 0.008 0.000 2.893 184 T HA 0.518 4.868 4.350 0.000 0.000 0.291 184 T C -0.708 173.997 174.700 0.009 0.000 1.028 184 T CA -1.054 61.051 62.100 0.009 0.000 0.995 184 T CB 1.310 70.186 68.868 0.013 0.000 1.051 184 T HN 0.348 nan 8.240 nan 0.000 0.470 185 R N 3.715 124.219 120.500 0.007 0.000 2.295 185 R HA 0.674 5.014 4.340 0.000 0.000 0.324 185 R C -1.330 174.974 176.300 0.006 0.000 0.968 185 R CA -0.739 55.364 56.100 0.006 0.000 0.837 185 R CB 0.826 31.129 30.300 0.005 0.000 1.133 185 R HN 0.672 nan 8.270 nan 0.000 0.450 186 L N 5.667 126.894 121.223 0.007 0.000 2.319 186 L HA 0.384 4.724 4.340 0.000 0.000 0.281 186 L C 1.284 178.157 176.870 0.005 0.000 1.005 186 L CA 0.011 54.854 54.840 0.006 0.000 0.828 186 L CB 1.632 43.694 42.059 0.006 0.000 1.227 186 L HN 0.994 nan 8.230 nan 0.000 0.415 187 G N 2.882 111.685 108.800 0.004 0.000 3.011 187 G HA2 -0.432 3.528 3.960 0.000 0.000 0.312 187 G HA3 -0.432 3.528 3.960 0.000 0.000 0.312 187 G C 1.003 175.905 174.900 0.004 0.000 1.189 187 G CA 1.733 46.835 45.100 0.003 0.000 1.054 187 G HN 0.732 nan 8.290 nan 0.000 0.823 188 Q N 0.136 119.939 119.800 0.004 0.000 1.969 188 Q HA -0.004 4.336 4.340 0.000 0.000 0.198 188 Q C 1.466 177.470 176.000 0.006 0.000 0.978 188 Q CA 1.303 57.109 55.803 0.005 0.000 0.830 188 Q CB 0.037 28.778 28.738 0.005 0.000 0.896 188 Q HN 0.735 nan 8.270 nan 0.000 0.431 189 R N 0.265 120.770 120.500 0.008 0.000 2.387 189 R HA 0.269 4.609 4.340 0.000 0.000 0.314 189 R C 0.690 176.996 176.300 0.011 0.000 0.958 189 R CA 0.154 56.260 56.100 0.010 0.000 0.846 189 R CB 1.014 31.323 30.300 0.014 0.000 1.147 189 R HN -0.029 nan 8.270 nan 0.000 0.447 190 T N -0.691 113.869 114.554 0.010 0.000 2.777 190 T HA -0.131 4.219 4.350 0.000 0.000 0.266 190 T C 0.165 174.872 174.700 0.012 0.000 1.040 190 T CA 1.124 63.229 62.100 0.009 0.000 1.141 190 T CB -0.611 68.261 68.868 0.007 0.000 0.868 190 T HN 0.788 nan 8.240 nan 0.000 0.444 191 D N 2.268 122.677 120.400 0.014 0.000 2.422 191 D HA 0.458 5.098 4.640 0.000 0.000 0.263 191 D C -0.596 175.720 176.300 0.027 0.000 1.334 191 D CA 0.242 54.253 54.000 0.018 0.000 1.105 191 D CB -0.354 40.457 40.800 0.018 0.000 1.107 191 D HN 0.395 nan 8.370 nan 0.000 0.522 192 L N 1.437 122.676 121.223 0.026 0.000 2.415 192 L HA 0.448 4.788 4.340 0.000 0.000 0.256 192 L C -0.582 176.309 176.870 0.036 0.000 1.010 192 L CA -1.113 53.749 54.840 0.036 0.000 0.826 192 L CB 2.283 44.358 42.059 0.027 0.000 1.405 192 L HN 0.000 nan 8.230 nan 0.000 0.410 193 D N 1.041 121.474 120.400 0.054 0.000 2.185 193 D HA 0.437 5.077 4.640 0.000 0.000 0.247 193 D C -0.847 175.480 176.300 0.046 0.000 1.027 193 D CA -0.349 53.683 54.000 0.053 0.000 0.861 193 D CB 1.822 42.679 40.800 0.095 0.000 1.202 193 D HN 0.205 nan 8.370 nan 0.000 0.453 194 K N 3.004 123.423 120.400 0.032 0.000 2.579 194 K HA 0.388 4.708 4.320 0.000 0.000 0.250 194 K C -1.688 174.935 176.600 0.039 0.000 0.952 194 K CA -0.793 55.514 56.287 0.034 0.000 0.857 194 K CB 1.026 33.540 32.500 0.023 0.000 1.123 194 K HN 0.288 nan 8.250 nan 0.000 0.433 195 L N 3.974 125.239 121.223 0.068 0.000 2.295 195 L HA 0.498 4.838 4.340 0.000 0.000 0.285 195 L C -0.803 176.142 176.870 0.126 0.000 1.035 195 L CA 0.236 55.135 54.840 0.099 0.000 0.806 195 L CB 1.647 43.796 42.059 0.151 0.000 1.214 195 L HN 0.692 nan 8.230 nan 0.000 0.426 196 T N 3.979 118.610 114.554 0.128 0.000 2.906 196 T HA 0.531 4.881 4.350 0.000 0.000 0.302 196 T C -1.015 173.790 174.700 0.175 0.000 1.002 196 T CA -0.522 61.661 62.100 0.138 0.000 0.988 196 T CB 0.641 69.544 68.868 0.058 0.000 0.972 196 T HN 0.665 nan 8.240 nan 0.000 0.447 197 L N 4.437 125.808 121.223 0.248 0.000 2.313 197 L HA 0.677 5.017 4.340 0.000 0.000 0.283 197 L C -0.166 176.817 176.870 0.188 0.000 1.013 197 L CA -0.869 54.131 54.840 0.267 0.000 0.816 197 L CB 1.188 43.431 42.059 0.307 0.000 1.236 197 L HN 0.669 nan 8.230 nan 0.000 0.419 198 R N 6.470 127.007 120.500 0.061 0.000 2.229 198 R HA 0.523 4.863 4.340 0.000 0.000 0.328 198 R C -1.036 175.268 176.300 0.007 0.000 1.009 198 R CA -0.482 55.539 56.100 -0.131 0.000 0.864 198 R CB 1.067 31.250 30.300 -0.196 0.000 1.085 198 R HN 0.579 nan 8.270 nan 0.000 0.453 199 I N 2.419 123.006 120.570 0.029 0.000 2.404 199 I HA 0.327 4.497 4.170 0.000 0.000 0.293 199 I C -0.362 175.866 176.117 0.184 0.000 0.992 199 I CA -0.689 60.730 61.300 0.198 0.000 1.149 199 I CB 1.676 39.894 38.000 0.364 0.000 1.315 199 I HN 0.365 nan 8.210 nan 0.000 0.446 200 W N 4.573 126.006 121.300 0.222 0.000 2.478 200 W HA 0.469 5.129 4.660 0.000 0.000 0.318 200 W C -0.566 176.024 176.519 0.117 0.000 1.062 200 W CA -0.409 57.032 57.345 0.160 0.000 1.210 200 W CB 2.235 31.730 29.460 0.058 0.000 1.325 200 W HN 0.322 nan 8.180 nan 0.000 0.496 201 T N 1.749 116.514 114.554 0.352 0.000 2.876 201 T HA 0.051 4.401 4.350 0.000 0.000 0.289 201 T C 0.807 175.601 174.700 0.157 0.000 1.014 201 T CA -0.595 61.632 62.100 0.213 0.000 0.986 201 T CB 1.907 70.879 68.868 0.173 0.000 1.021 201 T HN 0.382 nan 8.240 nan 0.000 0.458 202 D N 0.753 121.213 120.400 0.100 0.000 2.378 202 D HA 0.073 4.713 4.640 0.000 0.000 0.222 202 D C 1.539 177.872 176.300 0.056 0.000 0.980 202 D CA 1.079 55.115 54.000 0.059 0.000 0.907 202 D CB -0.224 40.595 40.800 0.031 0.000 0.899 202 D HN 0.952 nan 8.370 nan 0.000 0.527 203 G N -0.354 108.488 108.800 0.070 0.000 2.391 203 G HA2 -0.338 3.622 3.960 0.000 0.000 0.204 203 G HA3 -0.338 3.622 3.960 0.000 0.000 0.204 203 G C 1.142 176.067 174.900 0.042 0.000 1.012 203 G CA 0.663 45.798 45.100 0.058 0.000 0.651 203 G HN 0.411 nan 8.290 nan 0.000 0.494 204 S N -0.001 115.716 115.700 0.028 0.000 2.380 204 S HA 0.009 4.479 4.470 0.000 0.000 0.229 204 S C 1.494 176.106 174.600 0.019 0.000 1.050 204 S CA 3.220 61.426 58.200 0.010 0.000 1.100 204 S CB -0.578 62.617 63.200 -0.008 0.000 0.984 204 S HN 1.885 nan 8.310 nan 0.000 0.434 205 V N -2.353 117.581 119.914 0.033 0.000 3.166 205 V HA 0.755 4.875 4.120 0.000 0.000 0.317 205 V C 0.179 176.312 176.094 0.065 0.000 1.136 205 V CA -0.737 61.587 62.300 0.039 0.000 1.035 205 V CB 1.187 33.029 31.823 0.032 0.000 1.110 205 V HN 0.184 nan 8.190 nan 0.000 0.450 206 T N 0.830 115.425 114.554 0.068 0.000 2.936 206 T HA 0.516 4.866 4.350 0.000 0.000 0.282 206 T C -1.951 172.831 174.700 0.135 0.000 1.003 206 T CA -1.390 60.769 62.100 0.098 0.000 1.005 206 T CB 1.696 70.613 68.868 0.082 0.000 1.097 206 T HN 0.719 nan 8.240 nan 0.000 0.532 207 P HA -0.053 nan 4.420 nan 0.000 0.215 207 P C 1.574 179.055 177.300 0.301 0.000 1.153 207 P CA 0.557 63.861 63.100 0.339 0.000 0.853 207 P CB 0.047 31.993 31.700 0.409 0.000 0.788 208 L N 0.277 121.654 121.223 0.257 0.000 2.017 208 L HA -0.159 4.181 4.340 0.000 0.000 0.208 208 L C 1.984 178.826 176.870 -0.047 0.000 1.073 208 L CA 2.005 56.849 54.840 0.007 0.000 0.745 208 L CB -1.344 40.759 42.059 0.074 0.000 0.894 208 L HN -0.125 nan 8.230 nan 0.000 0.432 209 E N 0.123 120.330 120.200 0.012 0.000 2.085 209 E HA -0.215 4.135 4.350 0.000 0.000 0.194 209 E C 2.224 178.815 176.600 -0.015 0.000 0.994 209 E CA 1.417 57.816 56.400 -0.002 0.000 0.801 209 E CB -0.436 29.274 29.700 0.016 0.000 0.743 209 E HN 0.697 nan 8.360 nan 0.000 0.453 210 A N 0.952 123.775 122.820 0.005 0.000 1.865 210 A HA -0.192 4.128 4.320 0.000 0.000 0.217 210 A C 2.167 179.728 177.584 -0.039 0.000 1.191 210 A CA 1.246 53.286 52.037 0.005 0.000 0.623 210 A CB -0.698 18.334 19.000 0.054 0.000 0.826 210 A HN 0.231 nan 8.150 nan 0.000 0.444 211 L N 0.356 121.518 121.223 -0.102 0.000 2.042 211 L HA -0.179 4.161 4.340 0.000 0.000 0.210 211 L C 1.902 178.696 176.870 -0.126 0.000 1.076 211 L CA 2.366 57.106 54.840 -0.167 0.000 0.749 211 L CB -0.997 40.818 42.059 -0.406 0.000 0.893 211 L HN 0.473 nan 8.230 nan 0.000 0.432 212 N N -1.365 117.271 118.700 -0.105 0.000 2.142 212 N HA -0.229 4.511 4.740 0.000 0.000 0.186 212 N C 1.802 177.272 175.510 -0.067 0.000 1.023 212 N CA 1.112 54.117 53.050 -0.074 0.000 0.852 212 N CB -0.116 38.340 38.487 -0.051 0.000 0.998 212 N HN 0.356 nan 8.380 nan 0.000 0.424 213 Q N 0.555 120.320 119.800 -0.057 0.000 2.124 213 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 213 Q C 1.824 177.786 176.000 -0.063 0.000 0.977 213 Q CA 1.684 57.455 55.803 -0.054 0.000 0.850 213 Q CB -0.286 28.430 28.738 -0.036 0.000 0.901 213 Q HN 0.405 nan 8.270 nan 0.000 0.429 214 A N -0.183 122.603 122.820 -0.057 0.000 1.858 214 A HA -0.148 4.172 4.320 0.000 0.000 0.216 214 A C 2.212 179.755 177.584 -0.069 0.000 1.190 214 A CA 1.955 53.961 52.037 -0.053 0.000 0.617 214 A CB -1.359 17.615 19.000 -0.044 0.000 0.827 214 A HN 0.544 nan 8.150 nan 0.000 0.443 215 V N -1.264 118.602 119.914 -0.080 0.000 2.594 215 V HA -0.205 3.915 4.120 0.000 0.000 0.253 215 V C 2.115 178.152 176.094 -0.095 0.000 1.069 215 V CA 2.890 65.140 62.300 -0.084 0.000 1.082 215 V CB -0.767 30.998 31.823 -0.096 0.000 0.680 215 V HN 0.562 nan 8.190 nan 0.000 0.469 216 E N 0.892 121.030 120.200 -0.103 0.000 2.047 216 E HA -0.149 4.201 4.350 0.000 0.000 0.191 216 E C 1.997 178.486 176.600 -0.185 0.000 0.987 216 E CA 2.014 58.340 56.400 -0.124 0.000 0.799 216 E CB -0.557 29.080 29.700 -0.106 0.000 0.752 216 E HN 0.682 nan 8.360 nan 0.000 0.449 217 I N -0.117 120.335 120.570 -0.197 0.000 2.454 217 I HA -0.205 3.965 4.170 0.000 0.000 0.254 217 I C 1.929 177.770 176.117 -0.460 0.000 1.156 217 I CA 0.594 61.686 61.300 -0.348 0.000 1.433 217 I CB 0.050 37.922 38.000 -0.212 0.000 1.082 217 I HN 0.249 nan 8.210 nan 0.000 0.432 218 L N 0.626 121.735 121.223 -0.191 0.000 2.044 218 L HA -0.144 4.196 4.340 0.000 0.000 0.205 218 L C 2.580 179.403 176.870 -0.079 0.000 1.075 218 L CA 1.647 56.449 54.840 -0.064 0.000 0.747 218 L CB -0.846 41.211 42.059 -0.004 0.000 0.903 218 L HN 0.113 nan 8.230 nan 0.000 0.435 219 R N -0.148 120.284 120.500 -0.114 0.000 2.083 219 R HA -0.210 4.131 4.340 0.000 0.000 0.237 219 R C 2.124 178.314 176.300 -0.182 0.000 1.137 219 R CA 2.099 58.129 56.100 -0.116 0.000 0.951 219 R CB -0.260 29.973 30.300 -0.111 0.000 0.851 219 R HN 0.528 nan 8.270 nan 0.000 0.434 220 E N -0.975 119.073 120.200 -0.253 0.000 2.171 220 E HA -0.215 4.135 4.350 0.000 0.000 0.197 220 E C 1.876 178.279 176.600 -0.327 0.000 0.997 220 E CA 1.236 57.441 56.400 -0.326 0.000 0.810 220 E CB -0.106 29.375 29.700 -0.366 0.000 0.738 220 E HN 0.493 nan 8.360 nan 0.000 0.467 221 H N -0.222 118.726 119.070 -0.204 0.000 2.512 221 H HA 0.066 4.622 4.556 0.000 0.000 0.279 221 H C 1.932 176.939 175.328 -0.536 0.000 0.999 221 H CA 0.598 56.544 56.048 -0.170 0.000 1.283 221 H CB 0.042 29.823 29.762 0.031 0.000 1.421 221 H HN 0.148 nan 8.280 nan 0.000 0.554 222 L N 0.182 121.225 121.223 -0.299 0.000 2.395 222 L HA -0.041 4.299 4.340 0.000 0.000 0.218 222 L C 1.621 178.148 176.870 -0.573 0.000 1.130 222 L CA 1.067 55.679 54.840 -0.381 0.000 0.826 222 L CB -0.199 41.851 42.059 -0.016 0.000 0.941 222 L HN 0.195 nan 8.230 nan 0.000 0.451 223 T N -2.899 111.360 114.554 -0.492 0.000 3.057 223 T HA -0.047 4.303 4.350 0.000 0.000 0.254 223 T C 1.346 175.836 174.700 -0.349 0.000 1.094 223 T CA 0.163 62.055 62.100 -0.346 0.000 1.088 223 T CB -0.161 68.537 68.868 -0.283 0.000 0.934 223 T HN 0.100 nan 8.240 nan 0.000 0.497 224 Y N 1.074 121.010 120.300 -0.607 0.000 2.619 224 Y HA 0.257 4.807 4.550 0.000 0.000 0.308 224 Y C 0.591 176.429 175.900 -0.104 0.000 1.192 224 Y CA -1.255 56.632 58.100 -0.355 0.000 1.319 224 Y CB -1.107 37.187 38.460 -0.277 0.000 1.030 224 Y HN 0.383 nan 8.280 nan 0.000 0.517 225 F N -2.649 117.405 119.950 0.175 0.000 2.772 225 F HA 0.181 4.708 4.527 0.000 0.000 0.302 225 F C 1.856 177.700 175.800 0.074 0.000 1.136 225 F CA -0.270 57.790 58.000 0.101 0.000 1.322 225 F CB 0.235 39.282 39.000 0.077 0.000 0.967 225 F HN -0.159 nan 8.300 nan 0.000 0.513 226 S N 0.922 116.736 115.700 0.190 0.000 2.341 226 S HA -0.042 4.428 4.470 0.000 0.000 0.216 226 S C 0.801 175.463 174.600 0.103 0.000 1.034 226 S CA 0.298 58.567 58.200 0.114 0.000 0.964 226 S CB -0.282 62.956 63.200 0.063 0.000 0.882 226 S HN 0.524 nan 8.310 nan 0.000 0.469 227 N N 2.393 121.155 118.700 0.104 0.000 2.437 227 N HA 0.372 5.112 4.740 0.000 0.000 0.243 227 N C -2.936 172.617 175.510 0.072 0.000 1.041 227 N CA -1.192 51.904 53.050 0.076 0.000 0.940 227 N CB 0.890 39.417 38.487 0.066 0.000 1.133 227 N HN 0.148 nan 8.380 nan 0.000 0.506 228 P HA 0.211 nan 4.420 nan 0.000 0.274 228 P C -0.533 176.787 177.300 0.033 0.000 1.256 228 P CA -0.284 62.843 63.100 0.046 0.000 0.795 228 P CB 0.833 32.555 31.700 0.037 0.000 1.038 229 Q N 0.000 119.814 119.800 0.023 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 229 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481