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 1zyr_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 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N -1.496 119.723 121.223 -0.007 0.000 2.249 2 L HA 0.241 4.581 4.340 0.000 0.000 0.204 2 L C 0.798 177.662 176.870 -0.009 0.000 1.135 2 L CA 0.128 54.964 54.840 -0.007 0.000 1.070 2 L CB 0.294 42.349 42.059 -0.006 0.000 2.194 2 L HN 0.831 nan 8.230 nan 0.000 0.504 3 D N -0.009 120.385 120.400 -0.010 0.000 2.142 3 D HA 0.029 4.669 4.640 0.000 0.000 0.293 3 D C 1.585 177.876 176.300 -0.016 0.000 1.133 3 D CA 0.923 54.916 54.000 -0.012 0.000 1.023 3 D CB 0.414 41.207 40.800 -0.011 0.000 1.111 3 D HN -0.101 nan 8.370 nan 0.000 0.424 4 S N -0.600 115.089 115.700 -0.017 0.000 2.448 4 S HA -0.269 4.201 4.470 0.000 0.000 0.250 4 S C 1.615 176.200 174.600 -0.026 0.000 1.088 4 S CA 2.018 60.204 58.200 -0.023 0.000 1.058 4 S CB -0.203 62.984 63.200 -0.021 0.000 0.873 4 S HN 0.268 nan 8.310 nan 0.000 0.473 5 K N 0.450 120.837 120.400 -0.021 0.000 2.240 5 K HA 0.308 4.628 4.320 0.000 0.000 0.202 5 K C 1.668 178.257 176.600 -0.019 0.000 1.053 5 K CA 0.225 56.498 56.287 -0.022 0.000 0.973 5 K CB -0.646 31.842 32.500 -0.019 0.000 0.924 5 K HN 0.191 nan 8.250 nan 0.000 0.477 6 L N 1.746 122.961 121.223 -0.014 0.000 2.349 6 L HA -0.034 4.306 4.340 0.000 0.000 0.220 6 L C 1.138 178.002 176.870 -0.011 0.000 1.130 6 L CA 1.572 56.407 54.840 -0.010 0.000 0.791 6 L CB -0.292 41.763 42.059 -0.007 0.000 0.918 6 L HN 0.059 nan 8.230 nan 0.000 0.444 7 K N 0.215 120.606 120.400 -0.016 0.000 2.790 7 K HA 0.222 4.542 4.320 0.000 0.000 0.229 7 K C 0.255 176.840 176.600 -0.024 0.000 1.040 7 K CA 0.088 56.364 56.287 -0.019 0.000 1.211 7 K CB -0.276 32.210 32.500 -0.023 0.000 1.002 7 K HN 0.355 nan 8.250 nan 0.000 0.479 8 A N 1.877 124.686 122.820 -0.019 0.000 2.340 8 A HA 0.359 4.679 4.320 0.000 0.000 0.268 8 A C -2.238 175.343 177.584 -0.005 0.000 1.100 8 A CA -1.393 50.632 52.037 -0.020 0.000 0.803 8 A CB -0.019 18.973 19.000 -0.014 0.000 1.043 8 A HN 0.270 nan 8.150 nan 0.000 0.488 9 P HA 0.098 nan 4.420 nan 0.000 0.266 9 P C -0.673 176.663 177.300 0.060 0.000 1.180 9 P CA 0.137 63.251 63.100 0.022 0.000 0.765 9 P CB 0.226 31.938 31.700 0.020 0.000 0.806 10 V N 3.629 123.587 119.914 0.073 0.000 2.217 10 V HA 0.117 4.237 4.120 0.000 0.000 0.264 10 V C 0.140 176.314 176.094 0.133 0.000 1.107 10 V CA -0.555 61.793 62.300 0.080 0.000 0.913 10 V CB -0.677 31.169 31.823 0.038 0.000 1.153 10 V HN 0.425 nan 8.190 nan 0.000 0.469 11 F N 4.112 124.069 119.950 0.011 0.000 2.526 11 F HA 0.185 4.712 4.527 0.000 0.000 0.327 11 F C 0.872 176.695 175.800 0.039 0.000 1.271 11 F CA 0.558 58.573 58.000 0.025 0.000 0.992 11 F CB -0.276 38.733 39.000 0.014 0.000 1.284 11 F HN 0.484 nan 8.300 nan 0.000 0.635 12 T N 3.998 118.461 114.554 -0.152 0.000 2.881 12 T HA 0.735 5.085 4.350 0.000 0.000 0.278 12 T C -0.452 174.062 174.700 -0.310 0.000 0.982 12 T CA -0.464 61.485 62.100 -0.251 0.000 0.989 12 T CB 1.104 69.910 68.868 -0.103 0.000 1.058 12 T HN 0.246 nan 8.240 nan 0.000 0.529 13 V N 2.295 122.046 119.914 -0.272 0.000 3.158 13 V HA 0.717 4.837 4.120 0.000 0.000 0.311 13 V C -0.342 175.596 176.094 -0.261 0.000 1.181 13 V CA -1.077 61.082 62.300 -0.235 0.000 1.054 13 V CB 2.391 34.092 31.823 -0.204 0.000 1.085 13 V HN 0.893 nan 8.190 nan 0.000 0.446 14 R N 0.329 120.602 120.500 -0.378 0.000 2.891 14 R HA 0.231 4.571 4.340 0.000 0.000 0.202 14 R C -0.906 175.116 176.300 -0.463 0.000 1.510 14 R CA -0.186 55.698 56.100 -0.360 0.000 1.294 14 R CB 1.378 31.472 30.300 -0.343 0.000 1.556 14 R HN 0.738 nan 8.270 nan 0.000 0.694 15 T N 0.539 114.882 114.554 -0.350 0.000 2.799 15 T HA 0.197 4.547 4.350 0.000 0.000 0.286 15 T C -0.580 173.997 174.700 -0.204 0.000 0.973 15 T CA -0.177 61.732 62.100 -0.318 0.000 1.035 15 T CB 1.308 70.059 68.868 -0.196 0.000 0.932 15 T HN 0.303 nan 8.240 nan 0.000 0.469 16 Q N 4.062 123.742 119.800 -0.199 0.000 2.333 16 Q HA 0.511 4.851 4.340 0.000 0.000 0.265 16 Q C 0.946 176.913 176.000 -0.054 0.000 0.989 16 Q CA -0.156 55.586 55.803 -0.102 0.000 0.842 16 Q CB 1.088 29.785 28.738 -0.068 0.000 1.262 16 Q HN 1.063 nan 8.270 nan 0.000 0.451 17 G N 4.137 112.919 108.800 -0.030 0.000 2.616 17 G HA2 -0.376 3.584 3.960 0.000 0.000 0.361 17 G HA3 -0.376 3.584 3.960 0.000 0.000 0.361 17 G C 0.303 175.205 174.900 0.004 0.000 1.361 17 G CA 0.721 45.818 45.100 -0.006 0.000 0.969 17 G HN 0.847 nan 8.290 nan 0.000 0.528 18 R N 0.329 120.842 120.500 0.023 0.000 2.432 18 R HA 0.330 4.670 4.340 0.000 0.000 0.260 18 R C 1.582 177.917 176.300 0.057 0.000 0.935 18 R CA 0.546 56.669 56.100 0.038 0.000 1.080 18 R CB 0.676 31.000 30.300 0.040 0.000 1.155 18 R HN 0.523 nan 8.270 nan 0.000 0.531 19 E N 0.616 120.851 120.200 0.058 0.000 2.067 19 E HA 0.109 4.459 4.350 0.000 0.000 0.194 19 E C -0.269 176.386 176.600 0.091 0.000 0.950 19 E CA 0.413 56.870 56.400 0.094 0.000 0.872 19 E CB 0.143 29.906 29.700 0.104 0.000 0.877 19 E HN 0.176 nan 8.360 nan 0.000 0.470 20 Y N -0.701 119.497 120.300 -0.170 0.000 2.354 20 Y HA 0.538 5.088 4.550 0.000 0.000 0.322 20 Y C -0.288 175.416 175.900 -0.327 0.000 1.253 20 Y CA -0.272 57.599 58.100 -0.383 0.000 1.272 20 Y CB 1.589 39.762 38.460 -0.478 0.000 1.255 20 Y HN 0.119 nan 8.280 nan 0.000 0.500 21 G N 4.354 112.581 108.800 -0.955 0.000 2.020 21 G HA2 0.173 4.133 3.960 0.000 0.000 0.304 21 G HA3 0.173 4.133 3.960 0.000 0.000 0.304 21 G C -1.752 172.333 174.900 -1.358 0.000 1.500 21 G CA -0.767 43.692 45.100 -1.069 0.000 1.120 21 G HN 0.662 nan 8.290 nan 0.000 0.555 22 E N 0.250 119.648 120.200 -1.338 0.000 2.405 22 E HA 0.685 5.035 4.350 0.000 0.000 0.253 22 E C -0.957 174.982 176.600 -1.101 0.000 1.257 22 E CA -0.121 55.777 56.400 -0.837 0.000 0.960 22 E CB 0.922 30.318 29.700 -0.508 0.000 1.077 22 E HN 0.336 nan 8.360 nan 0.000 0.512 23 F N -0.318 119.601 119.950 -0.052 0.000 3.306 23 F HA 0.161 4.688 4.527 0.000 0.000 0.370 23 F C -1.068 174.777 175.800 0.074 0.000 1.251 23 F CA -0.789 57.225 58.000 0.023 0.000 1.276 23 F CB 0.777 39.855 39.000 0.130 0.000 1.682 23 F HN 0.051 nan 8.300 nan 0.000 0.697 24 V N 4.413 124.432 119.914 0.174 0.000 2.406 24 V HA 0.399 4.519 4.120 0.000 0.000 0.272 24 V C -0.323 175.889 176.094 0.197 0.000 1.043 24 V CA -0.396 61.991 62.300 0.145 0.000 0.915 24 V CB 1.596 33.456 31.823 0.061 0.000 0.988 24 V HN 0.557 nan 8.190 nan 0.000 0.466 25 L N 6.246 127.584 121.223 0.190 0.000 2.457 25 L HA 0.609 4.949 4.340 0.000 0.000 0.252 25 L C -0.219 176.713 176.870 0.103 0.000 1.132 25 L CA 0.281 55.232 54.840 0.186 0.000 0.938 25 L CB 0.426 42.593 42.059 0.179 0.000 1.246 25 L HN 0.830 nan 8.230 nan 0.000 0.476 26 E N 3.396 123.644 120.200 0.080 0.000 2.456 26 E HA 0.645 4.995 4.350 0.000 0.000 0.276 26 E C -3.105 173.510 176.600 0.025 0.000 0.981 26 E CA -2.159 54.267 56.400 0.042 0.000 0.814 26 E CB 1.919 31.644 29.700 0.042 0.000 1.382 26 E HN 0.131 nan 8.360 nan 0.000 0.459 27 P HA 0.437 nan 4.420 nan 0.000 0.277 27 P C -0.774 176.501 177.300 -0.041 0.000 1.271 27 P CA -0.374 62.720 63.100 -0.010 0.000 0.795 27 P CB 0.580 32.270 31.700 -0.018 0.000 1.101 28 L N -0.144 121.046 121.223 -0.055 0.000 2.465 28 L HA 0.319 4.659 4.340 0.000 0.000 0.257 28 L C 0.176 176.951 176.870 -0.158 0.000 0.988 28 L CA -1.066 53.693 54.840 -0.135 0.000 0.827 28 L CB 1.950 43.974 42.059 -0.057 0.000 1.397 28 L HN 0.255 nan 8.230 nan 0.000 0.410 29 E N 0.850 120.831 120.200 -0.365 0.000 2.428 29 E HA 0.006 4.356 4.350 0.000 0.000 0.257 29 E C -0.090 176.531 176.600 0.035 0.000 1.197 29 E CA -0.195 56.062 56.400 -0.239 0.000 0.974 29 E CB 0.329 29.773 29.700 -0.426 0.000 0.976 29 E HN 0.333 nan 8.360 nan 0.000 0.463 30 R N 0.431 120.983 120.500 0.086 0.000 3.236 30 R HA -0.036 4.304 4.340 0.000 0.000 0.350 30 R C 0.341 176.765 176.300 0.207 0.000 0.770 30 R CA 1.106 57.281 56.100 0.125 0.000 1.049 30 R CB -1.232 29.120 30.300 0.088 0.000 0.909 30 R HN 0.704 nan 8.270 nan 0.000 0.381 31 G N 3.741 112.648 108.800 0.179 0.000 2.473 31 G HA2 -0.260 3.700 3.960 0.000 0.000 0.289 31 G HA3 -0.260 3.700 3.960 0.000 0.000 0.289 31 G C -0.223 174.771 174.900 0.157 0.000 1.084 31 G CA -0.310 44.871 45.100 0.135 0.000 1.215 31 G HN 0.631 nan 8.290 nan 0.000 0.527 32 F N 0.010 119.936 119.950 -0.041 0.000 2.789 32 F HA 0.294 4.821 4.527 0.000 0.000 0.320 32 F C 2.471 178.214 175.800 -0.095 0.000 1.079 32 F CA 0.835 58.798 58.000 -0.061 0.000 1.205 32 F CB 0.020 38.990 39.000 -0.050 0.000 1.046 32 F HN 0.398 nan 8.300 nan 0.000 0.586 33 G N 0.680 109.523 108.800 0.072 0.000 2.513 33 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 33 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 33 G C 1.736 176.490 174.900 -0.244 0.000 1.160 33 G CA 1.783 46.855 45.100 -0.045 0.000 0.767 33 G HN 0.198 nan 8.290 nan 0.000 0.571 34 V N 0.953 120.733 119.914 -0.225 0.000 2.223 34 V HA -0.219 3.901 4.120 0.000 0.000 0.244 34 V C 3.085 178.998 176.094 -0.303 0.000 1.045 34 V CA 2.533 64.649 62.300 -0.308 0.000 1.000 34 V CB -1.451 30.283 31.823 -0.148 0.000 0.635 34 V HN 0.426 nan 8.190 nan 0.000 0.445 35 T N 0.576 114.959 114.554 -0.284 0.000 2.680 35 T HA -0.235 4.115 4.350 0.000 0.000 0.268 35 T C 1.769 176.333 174.700 -0.227 0.000 1.033 35 T CA 2.038 63.946 62.100 -0.319 0.000 1.152 35 T CB -0.313 68.186 68.868 -0.615 0.000 0.859 35 T HN 0.289 nan 8.240 nan 0.000 0.452 36 L N -0.256 120.858 121.223 -0.181 0.000 2.189 36 L HA 0.209 4.549 4.340 0.000 0.000 0.199 36 L C 2.994 179.764 176.870 -0.167 0.000 1.074 36 L CA 0.901 55.671 54.840 -0.117 0.000 0.783 36 L CB -1.302 40.734 42.059 -0.039 0.000 0.955 36 L HN 0.350 nan 8.230 nan 0.000 0.460 37 G N 0.506 109.128 108.800 -0.297 0.000 2.838 37 G HA2 -0.382 3.578 3.960 0.000 0.000 0.215 37 G HA3 -0.382 3.578 3.960 0.000 0.000 0.215 37 G C 1.212 175.920 174.900 -0.320 0.000 1.327 37 G CA 1.253 46.072 45.100 -0.469 0.000 0.802 37 G HN 0.356 nan 8.290 nan 0.000 0.658 38 N N 1.039 119.448 118.700 -0.484 0.000 2.103 38 N HA -0.181 4.559 4.740 0.000 0.000 0.200 38 N C -0.037 175.509 175.510 0.061 0.000 1.016 38 N CA 2.341 55.413 53.050 0.037 0.000 0.890 38 N CB -0.720 37.790 38.487 0.037 0.000 1.075 38 N HN 0.156 nan 8.380 nan 0.000 0.506 39 P HA -0.178 nan 4.420 nan 0.000 0.218 39 P C 1.475 178.792 177.300 0.028 0.000 1.154 39 P CA 1.249 64.347 63.100 -0.004 0.000 0.872 39 P CB -0.063 31.612 31.700 -0.041 0.000 0.790 40 L N -1.088 120.149 121.223 0.024 0.000 1.973 40 L HA -0.140 4.200 4.340 0.000 0.000 0.208 40 L C 2.802 179.736 176.870 0.108 0.000 1.073 40 L CA 1.509 56.379 54.840 0.050 0.000 0.746 40 L CB -0.921 41.154 42.059 0.026 0.000 0.891 40 L HN -0.108 nan 8.230 nan 0.000 0.433 41 R N 0.667 121.277 120.500 0.184 0.000 2.174 41 R HA -0.238 4.102 4.340 0.000 0.000 0.253 41 R C 2.273 178.666 176.300 0.154 0.000 1.165 41 R CA 1.775 58.013 56.100 0.230 0.000 0.984 41 R CB -0.156 30.366 30.300 0.371 0.000 0.873 41 R HN 0.357 nan 8.270 nan 0.000 0.456 42 R N -0.252 120.324 120.500 0.127 0.000 2.062 42 R HA 0.013 4.353 4.340 0.000 0.000 0.226 42 R C 2.400 178.749 176.300 0.083 0.000 1.125 42 R CA 1.073 57.228 56.100 0.092 0.000 0.966 42 R CB -0.135 30.208 30.300 0.072 0.000 0.861 42 R HN 0.183 nan 8.270 nan 0.000 0.433 43 I N 1.402 122.020 120.570 0.080 0.000 2.099 43 I HA -0.287 3.883 4.170 0.000 0.000 0.239 43 I C 2.430 178.600 176.117 0.089 0.000 1.066 43 I CA 1.460 62.810 61.300 0.084 0.000 1.324 43 I CB -1.262 36.787 38.000 0.080 0.000 1.037 43 I HN 0.183 nan 8.210 nan 0.000 0.401 44 L N 0.239 121.518 121.223 0.092 0.000 2.011 44 L HA -0.258 4.082 4.340 0.000 0.000 0.225 44 L C 2.197 179.130 176.870 0.105 0.000 1.084 44 L CA 1.627 56.528 54.840 0.101 0.000 0.791 44 L CB -0.641 41.491 42.059 0.123 0.000 0.898 44 L HN 0.214 nan 8.230 nan 0.000 0.440 45 L N -0.671 120.615 121.223 0.104 0.000 2.821 45 L HA -0.067 4.273 4.340 0.000 0.000 0.254 45 L C 1.140 178.064 176.870 0.090 0.000 1.151 45 L CA 0.423 55.319 54.840 0.093 0.000 0.937 45 L CB -0.750 41.355 42.059 0.076 0.000 1.141 45 L HN 0.463 nan 8.230 nan 0.000 0.425 46 S N -4.794 110.963 115.700 0.096 0.000 5.086 46 S HA 0.057 4.528 4.470 0.000 0.000 0.156 46 S C 1.367 176.030 174.600 0.105 0.000 1.290 46 S CA 0.183 58.444 58.200 0.101 0.000 1.070 46 S CB -0.030 63.224 63.200 0.090 0.000 2.069 46 S HN 0.081 nan 8.310 nan 0.000 0.699 47 S N 3.006 118.767 115.700 0.101 0.000 2.513 47 S HA -0.247 4.223 4.470 0.000 0.000 0.311 47 S C 1.074 175.722 174.600 0.081 0.000 1.227 47 S CA 1.924 60.182 58.200 0.098 0.000 1.234 47 S CB -1.777 61.486 63.200 0.105 0.000 1.244 47 S HN 0.675 nan 8.310 nan 0.000 0.445 48 I N 4.576 125.193 120.570 0.077 0.000 3.148 48 I HA -0.049 4.121 4.170 0.000 0.000 0.317 48 I C -2.113 174.036 176.117 0.054 0.000 1.237 48 I CA -0.875 60.462 61.300 0.063 0.000 1.423 48 I CB -0.418 37.624 38.000 0.070 0.000 1.352 48 I HN 0.162 nan 8.210 nan 0.000 0.526 49 P HA 0.070 nan 4.420 nan 0.000 0.269 49 P C 0.224 177.514 177.300 -0.018 0.000 1.211 49 P CA 0.032 63.113 63.100 -0.030 0.000 0.781 49 P CB 0.644 32.321 31.700 -0.038 0.000 0.877 50 G N -0.579 108.171 108.800 -0.084 0.000 2.731 50 G HA2 0.690 4.650 3.960 0.000 0.000 0.309 50 G HA3 0.690 4.650 3.960 0.000 0.000 0.309 50 G C -1.505 173.355 174.900 -0.068 0.000 1.273 50 G CA -0.466 44.631 45.100 -0.005 0.000 0.798 50 G HN 0.604 nan 8.290 nan 0.000 0.509 51 T N -3.085 111.504 114.554 0.059 0.000 2.909 51 T HA 0.904 5.254 4.350 0.000 0.000 0.299 51 T C -0.511 174.314 174.700 0.208 0.000 1.073 51 T CA 0.025 62.129 62.100 0.007 0.000 0.999 51 T CB 1.800 70.475 68.868 -0.322 0.000 1.098 51 T HN 2.268 nan 8.240 nan 0.000 0.477 52 A N 1.682 124.661 122.820 0.266 0.000 2.597 52 A HA 0.686 5.006 4.320 0.000 0.000 0.292 52 A C -0.359 177.264 177.584 0.064 0.000 1.057 52 A CA -0.887 51.208 52.037 0.096 0.000 0.674 52 A CB 0.743 19.666 19.000 -0.129 0.000 1.278 52 A HN 1.103 nan 8.150 nan 0.000 0.416 53 V N 0.206 120.111 119.914 -0.015 0.000 3.484 53 V HA 0.394 4.514 4.120 0.000 0.000 0.304 53 V C 1.214 177.317 176.094 0.015 0.000 1.116 53 V CA 1.226 63.532 62.300 0.011 0.000 1.187 53 V CB 0.982 32.799 31.823 -0.009 0.000 1.062 53 V HN 1.149 nan 8.190 nan 0.000 0.489 54 T N -0.242 114.339 114.554 0.044 0.000 3.664 54 T HA 0.219 4.569 4.350 0.000 0.000 0.301 54 T C -0.245 174.479 174.700 0.040 0.000 0.877 54 T CA 0.771 62.902 62.100 0.051 0.000 0.864 54 T CB 0.086 68.982 68.868 0.047 0.000 1.209 54 T HN 0.866 nan 8.240 nan 0.000 0.764 55 S N -0.045 115.685 115.700 0.050 0.000 2.710 55 S HA 0.612 5.082 4.470 0.000 0.000 0.274 55 S C -2.247 172.392 174.600 0.067 0.000 1.029 55 S CA -0.426 57.805 58.200 0.053 0.000 0.864 55 S CB 1.090 64.314 63.200 0.040 0.000 1.103 55 S HN 0.109 nan 8.310 nan 0.000 0.460 56 V N 2.667 122.622 119.914 0.068 0.000 3.048 56 V HA 0.569 4.689 4.120 0.000 0.000 0.303 56 V C -1.816 174.343 176.094 0.108 0.000 1.214 56 V CA -0.677 61.669 62.300 0.077 0.000 0.984 56 V CB 2.036 33.878 31.823 0.032 0.000 1.054 56 V HN 0.894 nan 8.190 nan 0.000 0.430 57 Y N 4.832 125.125 120.300 -0.013 0.000 2.402 57 Y HA 0.676 5.226 4.550 0.000 0.000 0.325 57 Y C -0.940 174.939 175.900 -0.035 0.000 1.009 57 Y CA -0.834 57.251 58.100 -0.024 0.000 1.278 57 Y CB 0.940 39.388 38.460 -0.020 0.000 1.105 57 Y HN 0.478 nan 8.280 nan 0.000 0.476 58 I N 6.705 127.010 120.570 -0.442 0.000 2.359 58 I HA 0.156 4.326 4.170 0.000 0.000 0.294 58 I C 1.005 176.803 176.117 -0.532 0.000 0.987 58 I CA -0.538 60.548 61.300 -0.357 0.000 1.225 58 I CB 1.339 39.204 38.000 -0.224 0.000 1.366 58 I HN 0.908 nan 8.210 nan 0.000 0.466 59 E N 5.889 125.884 120.200 -0.342 0.000 2.328 59 E HA -0.313 4.037 4.350 0.000 0.000 0.226 59 E C 0.010 176.448 176.600 -0.271 0.000 0.822 59 E CA 2.048 58.301 56.400 -0.246 0.000 1.010 59 E CB -0.256 29.373 29.700 -0.118 0.000 0.954 59 E HN 0.588 nan 8.360 nan 0.000 0.535 60 D N 0.335 120.636 120.400 -0.167 0.000 2.323 60 D HA 0.089 4.729 4.640 0.000 0.000 0.239 60 D C -0.276 175.926 176.300 -0.164 0.000 1.129 60 D CA 0.218 54.139 54.000 -0.132 0.000 0.865 60 D CB 0.185 40.935 40.800 -0.083 0.000 0.913 60 D HN 0.012 nan 8.370 nan 0.000 0.517 61 V N 1.335 121.112 119.914 -0.229 0.000 2.546 61 V HA 0.114 4.234 4.120 0.000 0.000 0.284 61 V C 1.427 177.371 176.094 -0.249 0.000 1.050 61 V CA -0.208 61.942 62.300 -0.251 0.000 0.981 61 V CB 2.050 33.719 31.823 -0.255 0.000 0.990 61 V HN 0.010 nan 8.190 nan 0.000 0.474 62 L N 4.277 125.338 121.223 -0.269 0.000 2.470 62 L HA 0.306 4.646 4.340 0.000 0.000 0.219 62 L C 0.792 177.617 176.870 -0.075 0.000 1.071 62 L CA 0.263 55.017 54.840 -0.144 0.000 0.850 62 L CB 0.015 42.052 42.059 -0.037 0.000 1.040 62 L HN 0.839 nan 8.230 nan 0.000 0.475 63 H N -2.635 116.386 119.070 -0.081 0.000 2.966 63 H HA 0.213 4.769 4.556 0.000 0.000 0.330 63 H C -0.682 174.489 175.328 -0.262 0.000 1.292 63 H CA -0.729 55.237 56.048 -0.136 0.000 1.127 63 H CB 1.452 31.180 29.762 -0.057 0.000 1.863 63 H HN -0.125 nan 8.280 nan 0.000 0.543 64 E N 0.487 120.490 120.200 -0.328 0.000 2.382 64 E HA 0.068 4.418 4.350 0.000 0.000 0.190 64 E C -0.562 175.623 176.600 -0.691 0.000 1.125 64 E CA 0.013 56.094 56.400 -0.531 0.000 0.929 64 E CB -0.152 29.196 29.700 -0.586 0.000 1.053 64 E HN 0.450 nan 8.360 nan 0.000 0.475 65 F N -0.766 119.380 119.950 0.327 0.000 2.775 65 F HA 0.244 4.771 4.527 0.000 0.000 0.313 65 F C 0.305 176.236 175.800 0.218 0.000 1.121 65 F CA -0.698 57.453 58.000 0.251 0.000 1.206 65 F CB 1.013 40.121 39.000 0.181 0.000 1.052 65 F HN -0.164 nan 8.300 nan 0.000 0.524 66 S N 0.355 116.109 115.700 0.091 0.000 2.554 66 S HA 0.290 4.760 4.470 0.000 0.000 0.278 66 S C 0.206 174.789 174.600 -0.028 0.000 1.242 66 S CA -0.444 57.714 58.200 -0.069 0.000 1.051 66 S CB 1.608 64.585 63.200 -0.373 0.000 0.986 66 S HN 0.157 nan 8.310 nan 0.000 0.502 67 T N 3.188 117.737 114.554 -0.009 0.000 2.743 67 T HA 0.478 4.828 4.350 0.000 0.000 0.292 67 T C -0.229 174.452 174.700 -0.032 0.000 0.972 67 T CA -0.685 61.411 62.100 -0.007 0.000 0.967 67 T CB -0.465 68.413 68.868 0.016 0.000 0.926 67 T HN 0.452 nan 8.240 nan 0.000 0.459 68 I N 8.058 128.603 120.570 -0.043 0.000 2.416 68 I HA 0.277 4.447 4.170 0.000 0.000 0.288 68 I C -1.764 174.335 176.117 -0.031 0.000 1.051 68 I CA -2.329 58.942 61.300 -0.049 0.000 1.375 68 I CB 1.081 39.046 38.000 -0.059 0.000 1.407 68 I HN 0.462 nan 8.210 nan 0.000 0.516 69 P HA -0.038 nan 4.420 nan 0.000 0.272 69 P C 0.943 178.234 177.300 -0.014 0.000 1.243 69 P CA 0.352 63.441 63.100 -0.017 0.000 0.803 69 P CB 0.372 32.061 31.700 -0.018 0.000 0.974 70 G N -1.431 107.365 108.800 -0.007 0.000 2.256 70 G HA2 -0.236 3.724 3.960 0.000 0.000 0.279 70 G HA3 -0.236 3.724 3.960 0.000 0.000 0.279 70 G C -0.014 174.885 174.900 -0.001 0.000 0.998 70 G CA 0.499 45.597 45.100 -0.003 0.000 0.720 70 G HN 0.470 nan 8.290 nan 0.000 0.521 71 V N -0.189 119.722 119.914 -0.005 0.000 2.540 71 V HA 0.412 4.532 4.120 0.000 0.000 0.302 71 V C 1.356 177.451 176.094 0.001 0.000 1.035 71 V CA -0.068 62.230 62.300 -0.004 0.000 0.873 71 V CB 1.750 33.563 31.823 -0.017 0.000 0.992 71 V HN 0.317 nan 8.190 nan 0.000 0.428 72 K N 3.069 123.475 120.400 0.010 0.000 2.057 72 K HA -0.073 4.247 4.320 0.000 0.000 0.207 72 K C 0.882 177.486 176.600 0.007 0.000 1.049 72 K CA 1.243 57.540 56.287 0.015 0.000 0.931 72 K CB 0.284 32.804 32.500 0.032 0.000 0.714 72 K HN 0.848 nan 8.250 nan 0.000 0.440 73 E N 1.533 121.730 120.200 -0.006 0.000 2.330 73 E HA 0.117 4.467 4.350 0.000 0.000 0.256 73 E C -0.758 175.834 176.600 -0.013 0.000 1.146 73 E CA -0.641 55.752 56.400 -0.013 0.000 0.945 73 E CB 0.694 30.372 29.700 -0.037 0.000 1.182 73 E HN 0.287 nan 8.360 nan 0.000 0.480 74 D N -1.526 118.870 120.400 -0.008 0.000 2.340 74 D HA 0.236 4.876 4.640 0.000 0.000 0.240 74 D C 0.963 177.252 176.300 -0.019 0.000 1.001 74 D CA -0.950 53.047 54.000 -0.004 0.000 0.888 74 D CB 1.491 42.306 40.800 0.026 0.000 1.310 74 D HN 0.086 nan 8.370 nan 0.000 0.474 75 V N 0.998 120.889 119.914 -0.038 0.000 2.311 75 V HA -0.329 3.791 4.120 0.000 0.000 0.256 75 V C 2.300 178.364 176.094 -0.050 0.000 1.077 75 V CA 2.072 64.335 62.300 -0.062 0.000 1.067 75 V CB -0.706 31.055 31.823 -0.104 0.000 0.659 75 V HN 0.638 nan 8.190 nan 0.000 0.451 76 V N -0.255 119.644 119.914 -0.026 0.000 2.250 76 V HA -0.381 3.739 4.120 0.000 0.000 0.250 76 V C 2.427 178.517 176.094 -0.006 0.000 1.060 76 V CA 2.657 64.953 62.300 -0.006 0.000 1.030 76 V CB -0.677 31.183 31.823 0.062 0.000 0.643 76 V HN 0.724 nan 8.190 nan 0.000 0.445 77 E N -0.354 119.842 120.200 -0.005 0.000 2.158 77 E HA -0.129 4.221 4.350 0.000 0.000 0.191 77 E C 2.156 178.736 176.600 -0.033 0.000 0.982 77 E CA 0.873 57.264 56.400 -0.014 0.000 0.823 77 E CB -0.082 29.609 29.700 -0.016 0.000 0.766 77 E HN 0.649 nan 8.360 nan 0.000 0.468 78 I N 1.420 121.966 120.570 -0.040 0.000 2.252 78 I HA -0.224 3.946 4.170 0.000 0.000 0.245 78 I C 2.564 178.665 176.117 -0.026 0.000 1.102 78 I CA 0.967 62.241 61.300 -0.044 0.000 1.385 78 I CB -0.335 37.638 38.000 -0.044 0.000 1.064 78 I HN 0.294 nan 8.210 nan 0.000 0.414 79 I N -1.508 119.045 120.570 -0.028 0.000 3.176 79 I HA -0.134 4.036 4.170 0.000 0.000 0.275 79 I C 2.043 178.149 176.117 -0.020 0.000 1.298 79 I CA 1.168 62.455 61.300 -0.021 0.000 1.445 79 I CB 0.015 37.993 38.000 -0.037 0.000 1.075 79 I HN 0.091 nan 8.210 nan 0.000 0.482 80 L N 1.445 122.656 121.223 -0.020 0.000 2.130 80 L HA 0.102 4.442 4.340 0.000 0.000 0.200 80 L C 2.077 178.936 176.870 -0.017 0.000 1.075 80 L CA 1.559 56.389 54.840 -0.015 0.000 0.768 80 L CB -0.966 41.088 42.059 -0.008 0.000 0.933 80 L HN 0.182 nan 8.230 nan 0.000 0.451 81 N N -0.604 118.082 118.700 -0.023 0.000 2.272 81 N HA -0.166 4.574 4.740 0.000 0.000 0.185 81 N C 1.766 177.264 175.510 -0.020 0.000 1.014 81 N CA 1.189 54.224 53.050 -0.025 0.000 0.870 81 N CB -0.287 38.168 38.487 -0.052 0.000 0.975 81 N HN 0.275 nan 8.380 nan 0.000 0.433 82 L N 0.273 121.489 121.223 -0.012 0.000 2.217 82 L HA -0.041 4.299 4.340 0.000 0.000 0.211 82 L C 1.515 178.368 176.870 -0.027 0.000 1.107 82 L CA 0.855 55.690 54.840 -0.008 0.000 0.783 82 L CB -0.144 41.931 42.059 0.026 0.000 0.919 82 L HN 0.104 nan 8.230 nan 0.000 0.442 83 K N -0.385 119.998 120.400 -0.029 0.000 2.574 83 K HA -0.140 4.180 4.320 0.000 0.000 0.193 83 K C 1.428 178.004 176.600 -0.039 0.000 1.035 83 K CA 0.421 56.682 56.287 -0.043 0.000 0.982 83 K CB 0.130 32.605 32.500 -0.042 0.000 0.795 83 K HN 0.062 nan 8.250 nan 0.000 0.491 84 E N 0.528 120.708 120.200 -0.033 0.000 2.413 84 E HA 0.034 4.384 4.350 0.000 0.000 0.203 84 E C -0.200 176.376 176.600 -0.040 0.000 0.957 84 E CA -0.199 56.185 56.400 -0.027 0.000 0.950 84 E CB 0.241 29.932 29.700 -0.014 0.000 0.957 84 E HN 0.102 nan 8.360 nan 0.000 0.497 85 L N 1.532 122.717 121.223 -0.063 0.000 2.559 85 L HA 0.158 4.498 4.340 0.000 0.000 0.274 85 L C -0.420 176.394 176.870 -0.093 0.000 1.205 85 L CA 0.069 54.847 54.840 -0.103 0.000 0.907 85 L CB 0.750 42.707 42.059 -0.171 0.000 1.153 85 L HN -0.139 nan 8.230 nan 0.000 0.490 86 V N 7.403 127.266 119.914 -0.086 0.000 2.417 86 V HA 0.739 4.859 4.120 0.000 0.000 0.291 86 V C -0.530 175.505 176.094 -0.098 0.000 1.024 86 V CA 0.004 62.260 62.300 -0.073 0.000 0.861 86 V CB 1.761 33.561 31.823 -0.038 0.000 0.985 86 V HN 0.924 nan 8.190 nan 0.000 0.436 87 V N 5.045 124.881 119.914 -0.130 0.000 2.823 87 V HA 0.750 4.870 4.120 0.000 0.000 0.312 87 V C -0.558 175.405 176.094 -0.217 0.000 1.072 87 V CA -0.980 61.229 62.300 -0.152 0.000 0.937 87 V CB 1.832 33.559 31.823 -0.160 0.000 1.013 87 V HN 1.032 nan 8.190 nan 0.000 0.430 88 R N 3.075 123.501 120.500 -0.123 0.000 2.514 88 R HA 0.595 4.935 4.340 0.000 0.000 0.301 88 R C -1.935 174.416 176.300 0.086 0.000 0.962 88 R CA -0.550 55.502 56.100 -0.079 0.000 0.882 88 R CB 1.615 31.917 30.300 0.005 0.000 1.143 88 R HN 0.704 nan 8.270 nan 0.000 0.452 89 F N 3.646 123.606 119.950 0.016 0.000 2.458 89 F HA 0.360 4.887 4.527 0.000 0.000 0.330 89 F C 1.218 177.025 175.800 0.011 0.000 1.082 89 F CA -1.276 56.731 58.000 0.012 0.000 0.995 89 F CB 1.535 40.539 39.000 0.006 0.000 1.170 89 F HN 0.467 nan 8.300 nan 0.000 0.478 90 L N 1.048 122.390 121.223 0.199 0.000 2.307 90 L HA 0.091 4.431 4.340 0.000 0.000 0.211 90 L C 0.040 176.954 176.870 0.074 0.000 1.099 90 L CA 0.623 55.525 54.840 0.105 0.000 0.816 90 L CB -0.074 42.024 42.059 0.065 0.000 0.952 90 L HN 0.615 nan 8.230 nan 0.000 0.455 91 N N -2.431 116.303 118.700 0.057 0.000 2.935 91 N HA 0.184 4.924 4.740 0.000 0.000 0.248 91 N C -2.322 173.194 175.510 0.009 0.000 1.276 91 N CA -0.966 52.104 53.050 0.033 0.000 0.906 91 N CB 1.534 40.028 38.487 0.012 0.000 1.564 91 N HN -0.410 nan 8.380 nan 0.000 0.500 92 P HA -0.327 nan 4.420 nan 0.000 0.228 92 P C 0.986 178.269 177.300 -0.027 0.000 1.153 92 P CA 2.317 65.419 63.100 0.003 0.000 0.897 92 P CB -0.077 31.623 31.700 0.001 0.000 0.782 93 S N -1.894 113.779 115.700 -0.045 0.000 2.402 93 S HA -0.159 4.311 4.470 0.000 0.000 0.233 93 S C 0.787 175.319 174.600 -0.114 0.000 1.030 93 S CA 0.942 59.101 58.200 -0.067 0.000 1.003 93 S CB -1.234 61.926 63.200 -0.067 0.000 0.813 93 S HN 0.024 nan 8.310 nan 0.000 0.477 94 L N 1.746 122.860 121.223 -0.181 0.000 2.278 94 L HA 0.526 4.866 4.340 0.000 0.000 0.287 94 L C 1.113 177.850 176.870 -0.221 0.000 1.072 94 L CA 0.026 54.652 54.840 -0.357 0.000 0.819 94 L CB 1.162 42.726 42.059 -0.824 0.000 1.176 94 L HN 0.027 nan 8.230 nan 0.000 0.435 95 Q N 0.681 120.402 119.800 -0.131 0.000 2.442 95 Q HA 0.197 4.537 4.340 0.000 0.000 0.228 95 Q C 0.297 176.363 176.000 0.109 0.000 0.902 95 Q CA 0.545 56.356 55.803 0.013 0.000 0.933 95 Q CB 1.017 29.750 28.738 -0.008 0.000 1.071 95 Q HN 0.691 nan 8.270 nan 0.000 0.562 96 T N -1.082 113.487 114.554 0.026 0.000 3.097 96 T HA 0.638 4.988 4.350 0.000 0.000 0.332 96 T C -1.340 173.386 174.700 0.043 0.000 1.269 96 T CA -0.669 61.504 62.100 0.121 0.000 1.076 96 T CB 0.869 69.789 68.868 0.087 0.000 1.209 96 T HN -0.115 nan 8.240 nan 0.000 0.474 97 V N 2.813 122.825 119.914 0.164 0.000 3.166 97 V HA 0.758 4.878 4.120 0.000 0.000 0.317 97 V C 0.326 176.497 176.094 0.128 0.000 1.136 97 V CA -0.871 61.493 62.300 0.107 0.000 1.035 97 V CB 2.396 34.333 31.823 0.190 0.000 1.110 97 V HN 1.044 nan 8.190 nan 0.000 0.450 98 T N 2.095 116.711 114.554 0.103 0.000 3.732 98 T HA 0.350 4.700 4.350 0.000 0.000 0.234 98 T C -0.484 174.287 174.700 0.118 0.000 1.146 98 T CA -0.335 61.824 62.100 0.098 0.000 1.454 98 T CB -0.185 68.711 68.868 0.046 0.000 0.910 98 T HN 0.226 nan 8.240 nan 0.000 0.640 99 L N 2.292 123.634 121.223 0.197 0.000 2.653 99 L HA 0.081 4.421 4.340 0.000 0.000 0.288 99 L C -0.104 176.839 176.870 0.122 0.000 1.243 99 L CA 0.760 55.761 54.840 0.268 0.000 0.906 99 L CB -0.208 42.190 42.059 0.564 0.000 1.154 99 L HN 0.339 nan 8.230 nan 0.000 0.498 100 L N 4.981 126.191 121.223 -0.022 0.000 2.333 100 L HA 0.778 5.118 4.340 0.000 0.000 0.269 100 L C -0.483 176.146 176.870 -0.402 0.000 1.010 100 L CA -0.374 54.363 54.840 -0.173 0.000 0.818 100 L CB 1.677 43.689 42.059 -0.079 0.000 1.306 100 L HN 0.466 nan 8.230 nan 0.000 0.430 101 L N 1.277 122.237 121.223 -0.438 0.000 2.526 101 L HA 0.582 4.922 4.340 0.000 0.000 0.263 101 L C -1.492 175.240 176.870 -0.230 0.000 0.943 101 L CA -0.376 54.196 54.840 -0.447 0.000 0.859 101 L CB 1.712 43.264 42.059 -0.846 0.000 1.313 101 L HN 0.598 nan 8.230 nan 0.000 0.406 102 K N 3.723 124.039 120.400 -0.140 0.000 2.340 102 K HA 0.995 5.315 4.320 0.000 0.000 0.244 102 K C -1.225 175.340 176.600 -0.058 0.000 0.973 102 K CA -0.686 55.553 56.287 -0.080 0.000 0.828 102 K CB 2.398 34.867 32.500 -0.052 0.000 1.226 102 K HN 0.694 nan 8.250 nan 0.000 0.437 103 A N 1.475 124.273 122.820 -0.037 0.000 2.567 103 A HA 0.594 4.914 4.320 0.000 0.000 0.291 103 A C -1.759 175.818 177.584 -0.013 0.000 1.048 103 A CA -0.777 51.249 52.037 -0.019 0.000 0.661 103 A CB 1.449 20.441 19.000 -0.013 0.000 1.288 103 A HN 0.727 nan 8.150 nan 0.000 0.424 104 E N -0.641 119.556 120.200 -0.004 0.000 2.437 104 E HA 0.563 4.913 4.350 0.000 0.000 0.280 104 E C 0.077 176.679 176.600 0.003 0.000 1.044 104 E CA -0.394 56.004 56.400 -0.003 0.000 0.826 104 E CB 1.825 31.522 29.700 -0.004 0.000 1.358 104 E HN 2.330 nan 8.360 nan 0.000 0.459 105 G N 1.285 110.087 108.800 0.003 0.000 2.977 105 G HA2 -0.219 3.741 3.960 0.000 0.000 0.308 105 G HA3 -0.219 3.741 3.960 0.000 0.000 0.308 105 G C -2.419 172.488 174.900 0.011 0.000 1.491 105 G CA -0.949 44.155 45.100 0.006 0.000 0.971 105 G HN 0.358 nan 8.290 nan 0.000 0.557 106 P HA 0.171 nan 4.420 nan 0.000 0.255 106 P C 0.069 177.381 177.300 0.020 0.000 1.151 106 P CA 1.342 64.452 63.100 0.016 0.000 0.767 106 P CB 0.204 31.912 31.700 0.012 0.000 0.736 107 K N 2.378 122.794 120.400 0.028 0.000 2.712 107 K HA 0.119 4.439 4.320 0.000 0.000 0.274 107 K C -1.280 175.353 176.600 0.054 0.000 1.025 107 K CA -0.527 55.781 56.287 0.034 0.000 0.904 107 K CB 1.196 33.714 32.500 0.030 0.000 1.392 107 K HN 0.192 nan 8.250 nan 0.000 0.392 108 E N 2.955 123.192 120.200 0.060 0.000 2.026 108 E HA 0.115 4.465 4.350 0.000 0.000 0.253 108 E C -0.387 176.286 176.600 0.123 0.000 1.056 108 E CA -0.428 56.033 56.400 0.102 0.000 0.927 108 E CB 1.007 30.739 29.700 0.053 0.000 1.172 108 E HN 0.295 nan 8.360 nan 0.000 0.445 109 V N 4.460 124.446 119.914 0.119 0.000 2.726 109 V HA -0.181 3.939 4.120 0.000 0.000 0.251 109 V C 0.677 176.865 176.094 0.156 0.000 0.966 109 V CA 1.082 63.450 62.300 0.115 0.000 1.185 109 V CB -1.222 30.651 31.823 0.084 0.000 1.006 109 V HN 0.402 nan 8.190 nan 0.000 0.473 110 K N 3.237 123.724 120.400 0.144 0.000 2.185 110 K HA 0.497 4.817 4.320 0.000 0.000 0.271 110 K C 1.365 178.059 176.600 0.158 0.000 1.013 110 K CA 0.050 56.422 56.287 0.142 0.000 0.943 110 K CB 1.005 33.564 32.500 0.099 0.000 0.998 110 K HN 0.533 nan 8.250 nan 0.000 0.468 111 A N 2.556 125.442 122.820 0.111 0.000 2.285 111 A HA -0.184 4.136 4.320 0.000 0.000 0.214 111 A C 1.730 179.341 177.584 0.044 0.000 1.188 111 A CA 1.285 53.343 52.037 0.034 0.000 0.707 111 A CB -0.644 18.297 19.000 -0.098 0.000 0.771 111 A HN 0.814 nan 8.150 nan 0.000 0.488 112 R N -1.110 119.454 120.500 0.107 0.000 2.280 112 R HA 0.094 4.434 4.340 0.000 0.000 0.195 112 R C -0.210 176.195 176.300 0.176 0.000 0.935 112 R CA 0.902 57.065 56.100 0.105 0.000 1.033 112 R CB -0.396 29.946 30.300 0.071 0.000 0.964 112 R HN 0.172 nan 8.270 nan 0.000 0.489 113 D N 0.555 121.096 120.400 0.235 0.000 2.323 113 D HA 0.028 4.668 4.640 0.000 0.000 0.239 113 D C -0.870 175.562 176.300 0.220 0.000 1.129 113 D CA 0.311 54.425 54.000 0.190 0.000 0.865 113 D CB -0.145 40.731 40.800 0.127 0.000 0.913 113 D HN 0.092 nan 8.370 nan 0.000 0.517 114 F N 1.493 121.461 119.950 0.030 0.000 2.424 114 F HA 0.184 4.711 4.527 0.000 0.000 0.356 114 F C 0.399 176.218 175.800 0.032 0.000 1.110 114 F CA -1.816 56.204 58.000 0.032 0.000 1.161 114 F CB 0.307 39.330 39.000 0.038 0.000 1.115 114 F HN -0.165 nan 8.300 nan 0.000 0.507 115 L N 4.439 125.717 121.223 0.091 0.000 2.559 115 L HA 0.237 4.577 4.340 0.000 0.000 0.282 115 L C -2.499 174.433 176.870 0.104 0.000 1.232 115 L CA -2.035 52.848 54.840 0.072 0.000 0.885 115 L CB -1.234 40.839 42.059 0.022 0.000 1.131 115 L HN 0.317 nan 8.230 nan 0.000 0.498 116 P HA 0.226 nan 4.420 nan 0.000 0.265 116 P C -0.657 176.686 177.300 0.070 0.000 1.187 116 P CA 0.074 63.221 63.100 0.079 0.000 0.766 116 P CB 0.726 32.459 31.700 0.056 0.000 0.820 117 V N 1.451 121.410 119.914 0.075 0.000 3.049 117 V HA 0.529 4.649 4.120 0.000 0.000 0.309 117 V C 0.940 177.062 176.094 0.047 0.000 1.148 117 V CA -0.356 61.980 62.300 0.060 0.000 0.990 117 V CB 1.412 33.282 31.823 0.078 0.000 1.039 117 V HN 0.758 nan 8.190 nan 0.000 0.430 118 A N 2.040 124.873 122.820 0.022 0.000 2.892 118 A HA -0.237 4.083 4.320 0.000 0.000 0.300 118 A C 0.944 178.541 177.584 0.022 0.000 0.747 118 A CA 2.339 54.381 52.037 0.008 0.000 1.284 118 A CB -0.751 18.235 19.000 -0.024 0.000 0.659 118 A HN 0.920 nan 8.150 nan 0.000 0.469 119 D N -0.344 120.061 120.400 0.008 0.000 2.676 119 D HA 0.344 4.984 4.640 0.000 0.000 0.239 119 D C -0.684 175.684 176.300 0.114 0.000 1.213 119 D CA 0.126 54.149 54.000 0.039 0.000 0.835 119 D CB -0.179 40.627 40.800 0.010 0.000 1.009 119 D HN 0.104 nan 8.370 nan 0.000 0.479 120 V N 1.222 121.212 119.914 0.128 0.000 2.328 120 V HA 0.149 4.269 4.120 0.000 0.000 0.278 120 V C 0.280 176.450 176.094 0.127 0.000 1.021 120 V CA -0.786 61.636 62.300 0.203 0.000 0.838 120 V CB 1.846 33.804 31.823 0.225 0.000 0.999 120 V HN 0.099 nan 8.190 nan 0.000 0.447 121 E N 5.861 126.126 120.200 0.108 0.000 2.073 121 E HA 0.400 4.750 4.350 0.000 0.000 0.269 121 E C -0.730 175.887 176.600 0.028 0.000 0.917 121 E CA -0.667 55.770 56.400 0.061 0.000 0.757 121 E CB 1.041 30.774 29.700 0.054 0.000 1.111 121 E HN 0.690 nan 8.360 nan 0.000 0.410 122 I N 6.232 126.809 120.570 0.011 0.000 2.357 122 I HA -0.008 4.162 4.170 0.000 0.000 0.300 122 I C 1.149 177.250 176.117 -0.027 0.000 1.159 122 I CA -0.247 61.032 61.300 -0.036 0.000 1.339 122 I CB 0.465 38.426 38.000 -0.066 0.000 1.458 122 I HN 0.629 nan 8.210 nan 0.000 0.577 123 M N 3.472 123.057 119.600 -0.026 0.000 2.686 123 M HA -0.026 4.454 4.480 0.000 0.000 0.246 123 M C 0.735 177.025 176.300 -0.016 0.000 1.096 123 M CA 0.872 56.165 55.300 -0.012 0.000 1.076 123 M CB -1.049 31.548 32.600 -0.006 0.000 1.504 123 M HN 0.460 nan 8.290 nan 0.000 0.524 124 N N 0.204 118.882 118.700 -0.037 0.000 2.416 124 N HA 0.170 4.910 4.740 0.000 0.000 0.267 124 N C -1.861 173.630 175.510 -0.032 0.000 1.294 124 N CA -1.333 51.695 53.050 -0.036 0.000 0.891 124 N CB 0.470 38.919 38.487 -0.062 0.000 1.238 124 N HN 0.022 nan 8.380 nan 0.000 0.508 125 P HA -0.146 nan 4.420 nan 0.000 0.217 125 P C 0.404 177.716 177.300 0.019 0.000 1.162 125 P CA 1.419 64.521 63.100 0.003 0.000 0.901 125 P CB 0.209 31.918 31.700 0.015 0.000 0.793 126 D N -0.978 119.434 120.400 0.020 0.000 2.338 126 D HA 0.006 4.646 4.640 0.000 0.000 0.239 126 D C 0.629 176.954 176.300 0.042 0.000 1.095 126 D CA 0.074 54.090 54.000 0.028 0.000 0.888 126 D CB -0.475 40.335 40.800 0.017 0.000 0.899 126 D HN 0.117 nan 8.370 nan 0.000 0.525 127 L N 1.897 123.144 121.223 0.040 0.000 2.455 127 L HA 0.022 4.362 4.340 0.000 0.000 0.272 127 L C -0.040 176.905 176.870 0.125 0.000 1.174 127 L CA -0.280 54.594 54.840 0.057 0.000 0.869 127 L CB 0.387 42.452 42.059 0.009 0.000 1.130 127 L HN -0.067 nan 8.230 nan 0.000 0.474 128 H N 5.954 125.032 119.070 0.013 0.000 3.157 128 H HA 0.187 4.743 4.556 0.000 0.000 0.260 128 H C 0.768 176.114 175.328 0.030 0.000 1.232 128 H CA -0.267 55.794 56.048 0.022 0.000 1.488 128 H CB 0.301 30.073 29.762 0.016 0.000 1.548 128 H HN 0.609 nan 8.280 nan 0.000 0.487 129 I N 2.796 123.385 120.570 0.033 0.000 2.584 129 I HA 0.179 4.349 4.170 0.000 0.000 0.255 129 I C 1.085 177.098 176.117 -0.173 0.000 1.145 129 I CA 1.113 62.389 61.300 -0.040 0.000 1.462 129 I CB -0.944 37.116 38.000 0.100 0.000 1.102 129 I HN 0.635 nan 8.210 nan 0.000 0.433 130 A N -0.419 122.270 122.820 -0.219 0.000 2.410 130 A HA 0.581 4.901 4.320 0.000 0.000 0.300 130 A C -0.801 176.797 177.584 0.023 0.000 1.077 130 A CA -0.385 51.539 52.037 -0.189 0.000 0.610 130 A CB 0.439 19.398 19.000 -0.068 0.000 1.371 130 A HN -0.028 nan 8.150 nan 0.000 0.510 131 T N 1.486 116.068 114.554 0.046 0.000 3.133 131 T HA 0.478 4.828 4.350 0.000 0.000 0.368 131 T C -1.031 173.701 174.700 0.053 0.000 1.190 131 T CA -0.197 61.970 62.100 0.110 0.000 1.282 131 T CB -0.047 68.912 68.868 0.150 0.000 1.042 131 T HN 0.476 nan 8.240 nan 0.000 0.536 132 L N 2.689 123.938 121.223 0.044 0.000 2.410 132 L HA 0.440 4.780 4.340 0.000 0.000 0.273 132 L C 0.890 177.773 176.870 0.023 0.000 1.152 132 L CA 0.306 55.160 54.840 0.024 0.000 0.855 132 L CB 0.271 42.341 42.059 0.018 0.000 1.129 132 L HN 0.572 nan 8.230 nan 0.000 0.463 133 E N 1.250 121.459 120.200 0.015 0.000 2.803 133 E HA 0.255 4.605 4.350 0.000 0.000 0.250 133 E C -0.571 176.034 176.600 0.009 0.000 1.102 133 E CA -0.901 55.506 56.400 0.013 0.000 1.017 133 E CB 0.815 30.522 29.700 0.011 0.000 1.346 133 E HN 0.430 nan 8.360 nan 0.000 0.532 134 E N -0.149 120.055 120.200 0.007 0.000 2.351 134 E HA 0.171 4.521 4.350 0.000 0.000 0.266 134 E C -0.008 176.593 176.600 0.002 0.000 1.031 134 E CA 0.813 57.216 56.400 0.005 0.000 0.911 134 E CB 0.819 30.522 29.700 0.005 0.000 0.986 134 E HN 0.784 nan 8.360 nan 0.000 0.446 135 G N 2.858 111.658 108.800 0.001 0.000 2.149 135 G HA2 -0.208 3.752 3.960 0.000 0.000 0.235 135 G HA3 -0.208 3.752 3.960 0.000 0.000 0.235 135 G C 0.481 175.378 174.900 -0.005 0.000 1.018 135 G CA -0.134 44.965 45.100 -0.002 0.000 0.728 135 G HN 0.674 nan 8.290 nan 0.000 0.508 136 G N -0.063 108.735 108.800 -0.004 0.000 2.377 136 G HA2 0.613 4.573 3.960 0.000 0.000 0.316 136 G HA3 0.613 4.573 3.960 0.000 0.000 0.316 136 G C 0.288 175.181 174.900 -0.011 0.000 1.115 136 G CA -0.577 44.518 45.100 -0.007 0.000 0.952 136 G HN 0.269 nan 8.290 nan 0.000 0.441 137 R N 1.112 121.601 120.500 -0.018 0.000 2.553 137 R HA 0.664 5.004 4.340 0.000 0.000 0.263 137 R C -0.851 175.430 176.300 -0.031 0.000 1.066 137 R CA -0.933 55.153 56.100 -0.023 0.000 1.135 137 R CB 1.563 31.848 30.300 -0.025 0.000 1.148 137 R HN 0.467 nan 8.270 nan 0.000 0.558 138 L N 1.873 123.074 121.223 -0.036 0.000 3.390 138 L HA 0.117 4.457 4.340 0.000 0.000 0.223 138 L C -1.583 175.255 176.870 -0.054 0.000 0.985 138 L CA -0.195 54.617 54.840 -0.048 0.000 1.289 138 L CB 0.538 42.574 42.059 -0.040 0.000 1.682 138 L HN 0.587 nan 8.230 nan 0.000 0.675 139 N N 4.699 123.368 118.700 -0.051 0.000 2.476 139 N HA 0.803 5.543 4.740 0.000 0.000 0.257 139 N C -0.769 174.724 175.510 -0.029 0.000 0.970 139 N CA -0.480 52.547 53.050 -0.038 0.000 0.938 139 N CB 1.113 39.598 38.487 -0.004 0.000 1.144 139 N HN 0.529 nan 8.380 nan 0.000 0.500 140 M N 0.379 119.949 119.600 -0.050 0.000 2.658 140 M HA 0.627 5.107 4.480 0.000 0.000 0.295 140 M C -1.397 174.906 176.300 0.005 0.000 1.248 140 M CA -0.608 54.686 55.300 -0.011 0.000 0.843 140 M CB 2.389 34.960 32.600 -0.047 0.000 1.749 140 M HN 0.214 nan 8.290 nan 0.000 0.464 141 E N 2.102 122.363 120.200 0.103 0.000 2.267 141 E HA 0.441 4.791 4.350 0.000 0.000 0.248 141 E C -1.219 175.450 176.600 0.114 0.000 0.899 141 E CA -0.825 55.627 56.400 0.087 0.000 0.764 141 E CB 2.421 32.180 29.700 0.099 0.000 1.227 141 E HN 0.650 nan 8.360 nan 0.000 0.421 142 V N 1.554 121.551 119.914 0.138 0.000 2.439 142 V HA 0.510 4.630 4.120 0.000 0.000 0.282 142 V C 0.224 176.417 176.094 0.166 0.000 1.039 142 V CA -0.734 61.674 62.300 0.180 0.000 0.913 142 V CB 1.519 33.514 31.823 0.287 0.000 0.983 142 V HN 0.595 nan 8.190 nan 0.000 0.460 143 R N 3.413 123.987 120.500 0.122 0.000 2.571 143 R HA 0.821 5.161 4.340 0.000 0.000 0.259 143 R C -1.307 175.070 176.300 0.129 0.000 1.226 143 R CA -0.370 55.796 56.100 0.110 0.000 1.157 143 R CB 1.395 31.738 30.300 0.071 0.000 1.220 143 R HN 0.729 nan 8.270 nan 0.000 0.605 144 V N 1.585 121.587 119.914 0.147 0.000 2.859 144 V HA 0.150 4.270 4.120 0.000 0.000 0.276 144 V C -1.733 174.496 176.094 0.226 0.000 1.496 144 V CA -0.745 61.654 62.300 0.165 0.000 0.929 144 V CB 1.964 33.888 31.823 0.168 0.000 1.147 144 V HN 0.892 nan 8.190 nan 0.000 0.449 145 D N 2.376 122.919 120.400 0.238 0.000 2.533 145 D HA 0.649 5.289 4.640 0.000 0.000 0.247 145 D C -0.510 175.853 176.300 0.106 0.000 1.056 145 D CA -0.735 53.398 54.000 0.222 0.000 1.054 145 D CB 1.457 42.365 40.800 0.181 0.000 1.400 145 D HN 0.383 nan 8.370 nan 0.000 0.533 146 R N 0.272 120.747 120.500 -0.041 0.000 2.460 146 R HA 0.770 5.110 4.340 0.000 0.000 0.303 146 R C -0.439 175.493 176.300 -0.614 0.000 0.968 146 R CA -0.386 55.549 56.100 -0.275 0.000 0.889 146 R CB 1.136 31.412 30.300 -0.041 0.000 1.123 146 R HN 0.670 nan 8.270 nan 0.000 0.455 147 G N 1.270 109.374 108.800 -1.159 0.000 2.588 147 G HA2 0.445 4.405 3.960 0.000 0.000 0.281 147 G HA3 0.445 4.405 3.960 0.000 0.000 0.281 147 G C -1.495 172.968 174.900 -0.729 0.000 1.223 147 G CA 0.012 44.487 45.100 -1.042 0.000 0.871 147 G HN 0.537 nan 8.290 nan 0.000 0.492 148 V N -2.379 117.412 119.914 -0.204 0.000 3.049 148 V HA 0.911 5.031 4.120 0.000 0.000 0.309 148 V C 1.197 177.510 176.094 0.364 0.000 1.148 148 V CA 0.287 62.651 62.300 0.107 0.000 0.990 148 V CB 0.756 32.617 31.823 0.063 0.000 1.039 148 V HN 2.685 nan 8.190 nan 0.000 0.430 149 G N 1.345 110.320 108.800 0.293 0.000 2.627 149 G HA2 -0.319 3.641 3.960 0.000 0.000 0.312 149 G HA3 -0.319 3.641 3.960 0.000 0.000 0.312 149 G C -0.547 174.514 174.900 0.269 0.000 1.299 149 G CA 1.266 46.522 45.100 0.260 0.000 0.989 149 G HN 1.925 nan 8.290 nan 0.000 0.547 150 Y N -0.694 119.657 120.300 0.084 0.000 2.360 150 Y HA 0.586 5.136 4.550 0.000 0.000 0.337 150 Y C -0.236 175.662 175.900 -0.003 0.000 1.039 150 Y CA -0.747 57.350 58.100 -0.005 0.000 1.109 150 Y CB 2.005 40.453 38.460 -0.021 0.000 1.201 150 Y HN 0.470 nan 8.280 nan 0.000 0.458 151 V N 8.731 128.351 119.914 -0.490 0.000 2.516 151 V HA 0.281 4.401 4.120 0.000 0.000 0.271 151 V C -2.340 173.401 176.094 -0.589 0.000 0.992 151 V CA -1.927 60.197 62.300 -0.294 0.000 0.857 151 V CB 1.262 33.045 31.823 -0.067 0.000 1.047 151 V HN 0.723 nan 8.190 nan 0.000 0.455 152 P HA 0.066 nan 4.420 nan 0.000 0.270 152 P C 0.835 177.881 177.300 -0.423 0.000 1.221 152 P CA 0.500 63.456 63.100 -0.240 0.000 0.788 152 P CB 0.847 32.593 31.700 0.076 0.000 0.904 153 A N 2.017 124.666 122.820 -0.284 0.000 1.845 153 A HA -0.220 4.100 4.320 0.000 0.000 0.215 153 A C 1.726 179.223 177.584 -0.144 0.000 1.195 153 A CA 1.776 53.672 52.037 -0.236 0.000 0.616 153 A CB -1.568 17.392 19.000 -0.067 0.000 0.832 153 A HN 0.599 nan 8.150 nan 0.000 0.443 154 E N -0.054 120.108 120.200 -0.062 0.000 2.394 154 E HA -0.197 4.153 4.350 0.000 0.000 0.202 154 E C 1.731 178.322 176.600 -0.015 0.000 1.029 154 E CA 1.431 57.824 56.400 -0.011 0.000 0.855 154 E CB -0.176 29.529 29.700 0.009 0.000 0.770 154 E HN 0.743 nan 8.360 nan 0.000 0.527 155 K N 0.079 120.432 120.400 -0.077 0.000 2.202 155 K HA -0.044 4.276 4.320 0.000 0.000 0.201 155 K C 1.740 178.361 176.600 0.035 0.000 1.051 155 K CA 1.085 57.348 56.287 -0.039 0.000 0.977 155 K CB 0.166 32.629 32.500 -0.062 0.000 0.792 155 K HN 0.532 nan 8.250 nan 0.000 0.469 156 H N -2.834 116.250 119.070 0.022 0.000 3.058 156 H HA 0.246 4.802 4.556 0.000 0.000 0.258 156 H C 0.589 175.932 175.328 0.025 0.000 1.015 156 H CA 0.152 56.217 56.048 0.028 0.000 1.210 156 H CB 0.275 30.058 29.762 0.036 0.000 1.481 156 H HN 0.205 nan 8.280 nan 0.000 0.492 157 G N 3.557 112.605 108.800 0.415 0.000 2.306 157 G HA2 -0.258 3.702 3.960 0.000 0.000 0.274 157 G HA3 -0.258 3.702 3.960 0.000 0.000 0.274 157 G C -0.097 174.884 174.900 0.135 0.000 0.890 157 G CA 0.327 45.571 45.100 0.240 0.000 1.298 157 G HN 0.351 nan 8.290 nan 0.000 0.445 158 I N 0.885 121.486 120.570 0.052 0.000 2.575 158 I HA 0.412 4.582 4.170 0.000 0.000 0.285 158 I C 0.443 176.552 176.117 -0.015 0.000 1.085 158 I CA -0.208 61.033 61.300 -0.097 0.000 1.403 158 I CB 1.390 39.215 38.000 -0.292 0.000 1.409 158 I HN 0.562 nan 8.210 nan 0.000 0.557 159 K N 3.012 123.404 120.400 -0.012 0.000 2.656 159 K HA 0.459 4.779 4.320 0.000 0.000 0.253 159 K C -0.808 175.791 176.600 -0.001 0.000 1.002 159 K CA -0.532 55.761 56.287 0.009 0.000 0.880 159 K CB 1.187 33.701 32.500 0.024 0.000 1.232 159 K HN 0.237 nan 8.250 nan 0.000 0.456 160 D N 1.228 121.627 120.400 -0.002 0.000 2.262 160 D HA 0.071 4.711 4.640 0.000 0.000 0.212 160 D C -0.233 176.042 176.300 -0.041 0.000 0.964 160 D CA 0.567 54.553 54.000 -0.023 0.000 0.875 160 D CB 0.454 41.236 40.800 -0.029 0.000 0.996 160 D HN 0.384 nan 8.370 nan 0.000 0.497 161 R N 0.730 121.211 120.500 -0.031 0.000 2.740 161 R HA 0.401 4.741 4.340 0.000 0.000 0.282 161 R C -0.140 176.183 176.300 0.039 0.000 0.969 161 R CA -0.795 55.275 56.100 -0.050 0.000 0.918 161 R CB 1.746 31.924 30.300 -0.204 0.000 1.175 161 R HN -0.037 nan 8.270 nan 0.000 0.464 162 I N -1.266 119.328 120.570 0.040 0.000 3.518 162 I HA 0.074 4.244 4.170 0.000 0.000 0.305 162 I C 0.319 176.492 176.117 0.092 0.000 1.204 162 I CA 0.741 62.076 61.300 0.058 0.000 1.211 162 I CB -0.989 37.035 38.000 0.040 0.000 1.018 162 I HN 0.708 nan 8.210 nan 0.000 0.500 163 N N 0.078 118.865 118.700 0.145 0.000 2.127 163 N HA 0.369 5.109 4.740 0.000 0.000 0.229 163 N C 0.094 175.676 175.510 0.121 0.000 1.374 163 N CA 0.008 53.137 53.050 0.132 0.000 0.763 163 N CB 0.569 39.146 38.487 0.150 0.000 1.269 163 N HN 0.438 nan 8.380 nan 0.000 0.516 164 A N 1.089 124.006 122.820 0.161 0.000 2.271 164 A HA 0.667 4.987 4.320 0.000 0.000 0.288 164 A C -0.025 177.589 177.584 0.049 0.000 1.094 164 A CA -0.343 51.772 52.037 0.129 0.000 0.828 164 A CB 0.399 19.500 19.000 0.168 0.000 1.091 164 A HN 0.298 nan 8.150 nan 0.000 0.493 165 I N 0.069 120.647 120.570 0.014 0.000 2.378 165 I HA 0.432 4.602 4.170 0.000 0.000 0.291 165 I C -2.681 173.443 176.117 0.012 0.000 0.992 165 I CA -2.404 58.891 61.300 -0.009 0.000 1.154 165 I CB 1.694 39.652 38.000 -0.070 0.000 1.315 165 I HN 0.283 nan 8.210 nan 0.000 0.448 166 P HA 0.255 nan 4.420 nan 0.000 0.274 166 P C -0.661 176.666 177.300 0.046 0.000 1.231 166 P CA -0.334 62.810 63.100 0.073 0.000 0.790 166 P CB 1.232 33.006 31.700 0.123 0.000 0.951 167 V N -1.461 118.491 119.914 0.063 0.000 2.864 167 V HA 0.528 4.648 4.120 0.000 0.000 0.314 167 V C -0.273 175.787 176.094 -0.056 0.000 1.073 167 V CA -1.016 61.282 62.300 -0.004 0.000 0.956 167 V CB 1.851 33.664 31.823 -0.017 0.000 1.023 167 V HN 0.312 nan 8.190 nan 0.000 0.435 168 D N 1.777 122.095 120.400 -0.138 0.000 2.378 168 D HA 0.483 5.123 4.640 0.000 0.000 0.238 168 D C 0.087 176.155 176.300 -0.387 0.000 1.180 168 D CA 0.593 54.410 54.000 -0.304 0.000 0.895 168 D CB 1.583 42.235 40.800 -0.247 0.000 1.192 168 D HN 1.093 nan 8.370 nan 0.000 0.438 169 A N 0.693 123.121 122.820 -0.653 0.000 2.319 169 A HA 0.469 4.789 4.320 0.000 0.000 0.310 169 A C -0.329 176.741 177.584 -0.856 0.000 1.152 169 A CA -0.782 50.784 52.037 -0.786 0.000 0.783 169 A CB 0.948 19.364 19.000 -0.973 0.000 1.184 169 A HN 0.322 nan 8.150 nan 0.000 0.474 170 V N 0.744 120.307 119.914 -0.584 0.000 2.239 170 V HA 0.484 4.604 4.120 0.000 0.000 0.267 170 V C 0.195 176.176 176.094 -0.189 0.000 1.056 170 V CA -0.332 61.807 62.300 -0.270 0.000 0.830 170 V CB -0.948 30.823 31.823 -0.087 0.000 1.090 170 V HN 0.681 nan 8.190 nan 0.000 0.459 171 F N 1.668 121.618 119.950 -0.000 0.000 2.053 171 F HA 0.101 4.628 4.527 0.000 0.000 0.292 171 F C 2.091 177.904 175.800 0.022 0.000 1.125 171 F CA 1.323 59.326 58.000 0.005 0.000 1.193 171 F CB -0.605 38.402 39.000 0.012 0.000 0.996 171 F HN 0.524 nan 8.300 nan 0.000 0.470 172 S N 2.410 118.257 115.700 0.245 0.000 3.298 172 S HA -0.096 4.374 4.470 0.000 0.000 0.389 172 S C -1.664 173.012 174.600 0.127 0.000 1.186 172 S CA -0.741 57.555 58.200 0.160 0.000 1.034 172 S CB 0.183 63.465 63.200 0.137 0.000 0.735 172 S HN -0.062 nan 8.310 nan 0.000 0.510 173 P HA 0.095 nan 4.420 nan 0.000 0.240 173 P C -0.005 177.360 177.300 0.109 0.000 1.190 173 P CA 0.005 63.162 63.100 0.095 0.000 0.781 173 P CB 0.094 31.841 31.700 0.078 0.000 0.931 174 V N 0.598 120.584 119.914 0.121 0.000 3.185 174 V HA 0.102 4.222 4.120 0.000 0.000 0.305 174 V C 1.529 177.703 176.094 0.133 0.000 1.090 174 V CA 0.389 62.778 62.300 0.148 0.000 1.107 174 V CB 0.567 32.479 31.823 0.148 0.000 1.061 174 V HN 0.000 nan 8.190 nan 0.000 0.480 175 R N 1.018 121.613 120.500 0.158 0.000 2.541 175 R HA 0.327 4.667 4.340 0.000 0.000 0.332 175 R C -0.156 176.156 176.300 0.020 0.000 0.951 175 R CA -0.257 55.897 56.100 0.090 0.000 1.136 175 R CB 0.688 31.046 30.300 0.097 0.000 1.449 175 R HN 0.902 nan 8.270 nan 0.000 0.531 176 R N -2.128 118.421 120.500 0.082 0.000 4.161 176 R HA 0.149 4.489 4.340 0.000 0.000 0.263 176 R C -2.103 174.314 176.300 0.195 0.000 0.956 176 R CA -0.818 55.281 56.100 -0.003 0.000 1.014 176 R CB 0.408 30.521 30.300 -0.312 0.000 1.296 176 R HN -0.114 nan 8.270 nan 0.000 0.586 177 V N 0.794 120.796 119.914 0.147 0.000 2.624 177 V HA 0.793 4.913 4.120 0.000 0.000 0.294 177 V C -0.991 175.193 176.094 0.151 0.000 1.077 177 V CA 0.076 62.540 62.300 0.272 0.000 0.905 177 V CB 1.625 33.590 31.823 0.236 0.000 1.025 177 V HN 1.030 nan 8.190 nan 0.000 0.440 178 A N 5.391 128.348 122.820 0.230 0.000 2.335 178 A HA 0.962 5.282 4.320 0.000 0.000 0.304 178 A C -0.643 177.006 177.584 0.110 0.000 1.118 178 A CA -0.489 51.550 52.037 0.004 0.000 0.757 178 A CB 0.945 19.948 19.000 0.005 0.000 1.188 178 A HN 0.854 nan 8.150 nan 0.000 0.460 179 F N 0.738 120.787 119.950 0.165 0.000 2.282 179 F HA 0.856 5.383 4.527 0.000 0.000 0.289 179 F C 0.300 176.178 175.800 0.131 0.000 0.959 179 F CA -0.923 57.170 58.000 0.155 0.000 1.129 179 F CB 0.338 39.412 39.000 0.124 0.000 1.864 179 F HN 0.540 nan 8.300 nan 0.000 0.569 180 Q N -0.636 119.514 119.800 0.583 0.000 2.666 180 Q HA 0.557 4.897 4.340 0.000 0.000 0.276 180 Q C -2.192 173.977 176.000 0.283 0.000 0.952 180 Q CA -0.788 55.230 55.803 0.359 0.000 0.850 180 Q CB 3.096 31.965 28.738 0.218 0.000 1.512 180 Q HN 0.553 nan 8.270 nan 0.000 0.395 181 V N 1.984 122.023 119.914 0.208 0.000 2.567 181 V HA 0.391 4.511 4.120 0.000 0.000 0.298 181 V C -1.039 175.118 176.094 0.106 0.000 1.047 181 V CA -0.578 61.806 62.300 0.140 0.000 0.880 181 V CB 1.791 33.689 31.823 0.125 0.000 1.009 181 V HN 0.758 nan 8.190 nan 0.000 0.429 182 E N 2.684 122.936 120.200 0.087 0.000 2.272 182 E HA 0.508 4.858 4.350 0.000 0.000 0.269 182 E C -1.460 175.173 176.600 0.055 0.000 0.877 182 E CA -1.000 55.440 56.400 0.068 0.000 0.755 182 E CB 2.231 31.969 29.700 0.064 0.000 1.192 182 E HN 0.493 nan 8.360 nan 0.000 0.422 183 D N 1.727 122.155 120.400 0.046 0.000 2.478 183 D HA 0.053 4.693 4.640 0.000 0.000 0.234 183 D C -0.361 175.959 176.300 0.032 0.000 1.154 183 D CA 0.963 54.985 54.000 0.037 0.000 0.874 183 D CB 1.311 42.130 40.800 0.032 0.000 1.198 183 D HN 0.460 nan 8.370 nan 0.000 0.455 184 T N 0.251 114.821 114.554 0.027 0.000 3.172 184 T HA 0.427 4.777 4.350 0.000 0.000 0.320 184 T C -0.982 173.727 174.700 0.015 0.000 1.085 184 T CA -1.095 61.018 62.100 0.022 0.000 1.052 184 T CB 0.875 69.757 68.868 0.023 0.000 1.107 184 T HN 0.437 nan 8.240 nan 0.000 0.458 185 R N 3.155 123.662 120.500 0.012 0.000 2.410 185 R HA 0.800 5.140 4.340 0.000 0.000 0.288 185 R C -1.015 175.288 176.300 0.005 0.000 1.051 185 R CA -0.772 55.333 56.100 0.008 0.000 1.021 185 R CB 0.651 30.956 30.300 0.008 0.000 1.032 185 R HN 0.376 nan 8.270 nan 0.000 0.481 186 L N 3.320 124.544 121.223 0.002 0.000 2.595 186 L HA 0.444 4.784 4.340 0.000 0.000 0.259 186 L C 0.604 177.472 176.870 -0.003 0.000 1.033 186 L CA 1.015 55.854 54.840 -0.001 0.000 0.901 186 L CB 1.538 43.594 42.059 -0.004 0.000 1.151 186 L HN 1.014 nan 8.230 nan 0.000 0.453 187 G N 2.576 111.374 108.800 -0.002 0.000 2.846 187 G HA2 -0.438 3.522 3.960 0.000 0.000 0.317 187 G HA3 -0.438 3.522 3.960 0.000 0.000 0.317 187 G C 0.666 175.565 174.900 -0.002 0.000 1.210 187 G CA 0.864 45.963 45.100 -0.003 0.000 0.972 187 G HN 0.551 nan 8.290 nan 0.000 0.567 188 Q N 0.346 120.144 119.800 -0.003 0.000 1.596 188 Q HA 0.264 4.604 4.340 0.000 0.000 0.476 188 Q C 1.814 177.813 176.000 -0.001 0.000 0.959 188 Q CA 1.216 57.017 55.803 -0.003 0.000 0.901 188 Q CB -0.016 28.719 28.738 -0.004 0.000 0.932 188 Q HN 0.537 nan 8.270 nan 0.000 0.389 189 R N 0.336 120.835 120.500 -0.001 0.000 2.536 189 R HA 0.190 4.530 4.340 0.000 0.000 0.279 189 R C 0.178 176.480 176.300 0.003 0.000 1.001 189 R CA 0.370 56.471 56.100 0.002 0.000 1.027 189 R CB 1.088 31.389 30.300 0.002 0.000 1.096 189 R HN 0.493 nan 8.270 nan 0.000 0.502 190 T N -2.425 112.133 114.554 0.007 0.000 3.163 190 T HA -0.012 4.338 4.350 0.000 0.000 0.252 190 T C 0.472 175.181 174.700 0.014 0.000 1.056 190 T CA -0.317 61.789 62.100 0.010 0.000 0.947 190 T CB -0.135 68.740 68.868 0.011 0.000 1.016 190 T HN 0.608 nan 8.240 nan 0.000 0.554 191 D N 1.518 121.926 120.400 0.014 0.000 2.519 191 D HA 0.101 4.741 4.640 0.000 0.000 0.238 191 D C 0.359 176.673 176.300 0.022 0.000 1.192 191 D CA -0.349 53.663 54.000 0.020 0.000 0.835 191 D CB -0.263 40.549 40.800 0.020 0.000 0.975 191 D HN 0.394 nan 8.370 nan 0.000 0.490 192 L N -0.097 121.137 121.223 0.017 0.000 2.456 192 L HA 0.305 4.645 4.340 0.000 0.000 0.257 192 L C 0.180 177.068 176.870 0.030 0.000 1.162 192 L CA -0.435 54.413 54.840 0.014 0.000 0.808 192 L CB 0.580 42.641 42.059 0.003 0.000 1.136 192 L HN -0.203 nan 8.230 nan 0.000 0.466 193 D N 0.287 120.707 120.400 0.033 0.000 2.256 193 D HA 0.250 4.890 4.640 0.000 0.000 0.246 193 D C -0.336 175.993 176.300 0.048 0.000 1.042 193 D CA -0.375 53.657 54.000 0.054 0.000 0.841 193 D CB 1.514 42.366 40.800 0.086 0.000 1.223 193 D HN 0.142 nan 8.370 nan 0.000 0.470 194 K N 3.621 124.056 120.400 0.058 0.000 2.724 194 K HA 0.185 4.505 4.320 0.000 0.000 0.198 194 K C -0.752 175.896 176.600 0.080 0.000 1.099 194 K CA -0.754 55.569 56.287 0.060 0.000 1.025 194 K CB 0.122 32.655 32.500 0.055 0.000 1.509 194 K HN 0.420 nan 8.250 nan 0.000 0.564 195 L N 1.707 122.977 121.223 0.080 0.000 2.514 195 L HA 0.176 4.517 4.340 0.000 0.000 0.280 195 L C -0.238 176.706 176.870 0.123 0.000 1.223 195 L CA 1.258 56.152 54.840 0.089 0.000 0.864 195 L CB 0.724 42.817 42.059 0.058 0.000 1.118 195 L HN 0.495 nan 8.230 nan 0.000 0.494 196 T N 5.740 120.391 114.554 0.163 0.000 2.840 196 T HA 0.636 4.986 4.350 0.000 0.000 0.317 196 T C -1.549 173.311 174.700 0.266 0.000 1.401 196 T CA -0.337 61.882 62.100 0.199 0.000 1.028 196 T CB 0.653 69.616 68.868 0.158 0.000 1.317 196 T HN 1.146 nan 8.240 nan 0.000 0.495 197 L N 1.141 122.549 121.223 0.307 0.000 2.526 197 L HA 0.785 5.125 4.340 0.000 0.000 0.263 197 L C -1.320 175.765 176.870 0.359 0.000 0.943 197 L CA -1.120 53.940 54.840 0.366 0.000 0.859 197 L CB 2.051 44.344 42.059 0.390 0.000 1.313 197 L HN 0.677 nan 8.230 nan 0.000 0.406 198 R N 4.697 125.395 120.500 0.330 0.000 2.207 198 R HA 0.660 5.000 4.340 0.000 0.000 0.334 198 R C -0.888 175.629 176.300 0.362 0.000 1.013 198 R CA -0.373 55.866 56.100 0.231 0.000 0.858 198 R CB 1.512 31.983 30.300 0.285 0.000 1.094 198 R HN 0.605 nan 8.270 nan 0.000 0.457 199 I N 3.253 123.982 120.570 0.265 0.000 2.359 199 I HA 0.274 4.444 4.170 0.000 0.000 0.284 199 I C 0.119 176.427 176.117 0.318 0.000 1.018 199 I CA -0.599 60.939 61.300 0.397 0.000 1.173 199 I CB 0.851 39.100 38.000 0.416 0.000 1.326 199 I HN 0.409 nan 8.210 nan 0.000 0.462 200 W N 4.655 126.095 121.300 0.235 0.000 2.141 200 W HA 0.477 5.137 4.660 0.000 0.000 0.354 200 W C 0.032 176.636 176.519 0.141 0.000 1.297 200 W CA -0.195 57.261 57.345 0.186 0.000 1.380 200 W CB 1.922 31.437 29.460 0.092 0.000 1.168 200 W HN 0.301 nan 8.180 nan 0.000 0.639 201 T N 0.102 114.850 114.554 0.324 0.000 2.957 201 T HA -0.039 4.311 4.350 0.000 0.000 0.336 201 T C 0.576 175.370 174.700 0.156 0.000 1.462 201 T CA -0.596 61.629 62.100 0.207 0.000 1.073 201 T CB 1.640 70.604 68.868 0.159 0.000 1.319 201 T HN 0.444 nan 8.240 nan 0.000 0.485 202 D N 0.558 121.028 120.400 0.116 0.000 2.218 202 D HA 0.061 4.701 4.640 0.000 0.000 0.204 202 D C 1.584 177.921 176.300 0.062 0.000 0.976 202 D CA 1.713 55.761 54.000 0.080 0.000 0.853 202 D CB -0.221 40.614 40.800 0.059 0.000 0.939 202 D HN 1.076 nan 8.370 nan 0.000 0.481 203 G N -0.549 108.290 108.800 0.065 0.000 2.316 203 G HA2 -0.323 3.637 3.960 0.000 0.000 0.203 203 G HA3 -0.323 3.637 3.960 0.000 0.000 0.203 203 G C 1.105 176.025 174.900 0.033 0.000 0.999 203 G CA 0.817 45.946 45.100 0.048 0.000 0.649 203 G HN 0.497 nan 8.290 nan 0.000 0.489 204 S N -0.123 115.590 115.700 0.023 0.000 2.378 204 S HA 0.053 4.523 4.470 0.000 0.000 0.221 204 S C 1.926 176.537 174.600 0.019 0.000 1.037 204 S CA 3.458 61.658 58.200 0.000 0.000 1.069 204 S CB -0.590 62.604 63.200 -0.010 0.000 1.006 204 S HN 1.892 nan 8.310 nan 0.000 0.423 205 V N -1.798 118.138 119.914 0.037 0.000 3.842 205 V HA 0.745 4.865 4.120 0.000 0.000 0.281 205 V C 0.325 176.457 176.094 0.063 0.000 1.228 205 V CA -0.196 62.132 62.300 0.047 0.000 0.897 205 V CB 0.902 32.755 31.823 0.050 0.000 1.257 205 V HN 0.403 nan 8.190 nan 0.000 0.451 206 T N -0.842 113.755 114.554 0.073 0.000 2.887 206 T HA 0.578 4.928 4.350 0.000 0.000 0.292 206 T C -2.326 172.446 174.700 0.120 0.000 1.087 206 T CA -1.108 61.045 62.100 0.089 0.000 1.009 206 T CB 1.788 70.703 68.868 0.078 0.000 1.203 206 T HN 0.613 nan 8.240 nan 0.000 0.518 207 P HA -0.059 nan 4.420 nan 0.000 0.208 207 P C 1.618 179.052 177.300 0.223 0.000 1.189 207 P CA 0.666 63.926 63.100 0.266 0.000 0.931 207 P CB -0.022 31.886 31.700 0.348 0.000 0.783 208 L N 0.171 121.567 121.223 0.288 0.000 1.978 208 L HA -0.262 4.078 4.340 0.000 0.000 0.218 208 L C 2.210 179.103 176.870 0.038 0.000 1.075 208 L CA 2.003 56.908 54.840 0.108 0.000 0.767 208 L CB -1.402 40.762 42.059 0.174 0.000 0.890 208 L HN -0.001 nan 8.230 nan 0.000 0.434 209 E N -0.948 119.293 120.200 0.069 0.000 2.136 209 E HA -0.337 4.013 4.350 0.000 0.000 0.202 209 E C 2.035 178.656 176.600 0.036 0.000 1.019 209 E CA 1.415 57.844 56.400 0.048 0.000 0.819 209 E CB -0.333 29.401 29.700 0.057 0.000 0.739 209 E HN 0.708 nan 8.360 nan 0.000 0.458 210 A N 0.918 123.767 122.820 0.049 0.000 1.840 210 A HA -0.136 4.184 4.320 0.000 0.000 0.214 210 A C 2.142 179.730 177.584 0.007 0.000 1.198 210 A CA 0.946 53.012 52.037 0.047 0.000 0.608 210 A CB -0.741 18.310 19.000 0.085 0.000 0.839 210 A HN 0.213 nan 8.150 nan 0.000 0.443 211 L N 0.997 122.195 121.223 -0.041 0.000 1.997 211 L HA -0.286 4.054 4.340 0.000 0.000 0.216 211 L C 1.923 178.728 176.870 -0.108 0.000 1.074 211 L CA 2.626 57.389 54.840 -0.127 0.000 0.763 211 L CB -1.144 40.702 42.059 -0.355 0.000 0.890 211 L HN 0.549 nan 8.230 nan 0.000 0.434 212 N N -1.568 117.077 118.700 -0.091 0.000 2.184 212 N HA -0.270 4.470 4.740 0.000 0.000 0.190 212 N C 1.706 177.189 175.510 -0.045 0.000 1.011 212 N CA 1.545 54.554 53.050 -0.068 0.000 0.867 212 N CB -0.097 38.372 38.487 -0.030 0.000 0.993 212 N HN 0.598 nan 8.380 nan 0.000 0.433 213 Q N 0.392 120.178 119.800 -0.023 0.000 2.089 213 Q HA 0.047 4.387 4.340 0.000 0.000 0.195 213 Q C 2.296 178.294 176.000 -0.004 0.000 0.963 213 Q CA 0.926 56.724 55.803 -0.008 0.000 0.834 213 Q CB -0.079 28.664 28.738 0.008 0.000 0.906 213 Q HN 0.332 nan 8.270 nan 0.000 0.452 214 A N 1.315 124.135 122.820 0.001 0.000 1.862 214 A HA -0.292 4.028 4.320 0.000 0.000 0.217 214 A C 2.355 179.939 177.584 -0.000 0.000 1.251 214 A CA 2.746 54.791 52.037 0.014 0.000 0.673 214 A CB -1.762 17.243 19.000 0.009 0.000 0.843 214 A HN 0.435 nan 8.150 nan 0.000 0.458 215 V N -2.227 117.664 119.914 -0.038 0.000 2.352 215 V HA -0.375 3.745 4.120 0.000 0.000 0.263 215 V C 2.008 178.081 176.094 -0.036 0.000 1.103 215 V CA 3.033 65.299 62.300 -0.057 0.000 1.099 215 V CB -1.000 30.756 31.823 -0.110 0.000 0.685 215 V HN 0.598 nan 8.190 nan 0.000 0.455 216 E N 0.364 120.546 120.200 -0.030 0.000 2.076 216 E HA 0.041 4.391 4.350 0.000 0.000 0.190 216 E C 2.177 178.775 176.600 -0.003 0.000 0.979 216 E CA 1.611 57.995 56.400 -0.026 0.000 0.807 216 E CB -0.244 29.438 29.700 -0.030 0.000 0.761 216 E HN 0.793 nan 8.360 nan 0.000 0.454 217 I N 0.962 121.547 120.570 0.026 0.000 2.423 217 I HA -0.263 3.907 4.170 0.000 0.000 0.254 217 I C 2.346 178.561 176.117 0.164 0.000 1.151 217 I CA 0.584 61.928 61.300 0.072 0.000 1.421 217 I CB -0.184 37.881 38.000 0.109 0.000 1.079 217 I HN 0.062 nan 8.210 nan 0.000 0.431 218 L N 0.424 121.717 121.223 0.116 0.000 2.249 218 L HA 0.008 4.348 4.340 0.000 0.000 0.207 218 L C 2.479 179.398 176.870 0.080 0.000 1.090 218 L CA 1.337 56.256 54.840 0.131 0.000 0.802 218 L CB -0.634 41.456 42.059 0.051 0.000 0.947 218 L HN 0.056 nan 8.230 nan 0.000 0.453 219 R N 0.009 120.517 120.500 0.013 0.000 2.082 219 R HA -0.222 4.118 4.340 0.000 0.000 0.228 219 R C 2.121 178.385 176.300 -0.059 0.000 1.140 219 R CA 1.975 58.057 56.100 -0.031 0.000 0.920 219 R CB -0.484 29.786 30.300 -0.051 0.000 0.828 219 R HN 0.449 nan 8.270 nan 0.000 0.430 220 E N -0.735 119.406 120.200 -0.099 0.000 2.393 220 E HA -0.230 4.120 4.350 0.000 0.000 0.201 220 E C 1.646 177.998 176.600 -0.413 0.000 1.025 220 E CA 0.927 57.185 56.400 -0.236 0.000 0.856 220 E CB 0.037 29.614 29.700 -0.205 0.000 0.771 220 E HN 0.434 nan 8.360 nan 0.000 0.526 221 H N -0.787 118.213 119.070 -0.117 0.000 2.431 221 H HA -0.013 4.543 4.556 0.000 0.000 0.295 221 H C 1.670 177.072 175.328 0.124 0.000 1.038 221 H CA 0.600 56.698 56.048 0.083 0.000 1.360 221 H CB 0.372 30.269 29.762 0.226 0.000 1.433 221 H HN 0.173 nan 8.280 nan 0.000 0.536 222 L N 0.857 122.165 121.223 0.142 0.000 2.456 222 L HA -0.060 4.281 4.340 0.000 0.000 0.224 222 L C 1.934 178.847 176.870 0.071 0.000 1.148 222 L CA 1.064 55.932 54.840 0.046 0.000 0.825 222 L CB -1.277 40.718 42.059 -0.106 0.000 0.937 222 L HN 0.192 nan 8.230 nan 0.000 0.450 223 T N -1.871 112.641 114.554 -0.070 0.000 3.055 223 T HA -0.114 4.236 4.350 0.000 0.000 0.265 223 T C 1.424 176.120 174.700 -0.006 0.000 1.111 223 T CA 0.514 62.547 62.100 -0.111 0.000 1.118 223 T CB -0.240 68.464 68.868 -0.275 0.000 0.909 223 T HN 0.166 nan 8.240 nan 0.000 0.501 224 Y N 0.030 120.484 120.300 0.256 0.000 2.632 224 Y HA 0.205 4.755 4.550 0.000 0.000 0.301 224 Y C 0.660 176.639 175.900 0.131 0.000 1.172 224 Y CA -0.876 57.330 58.100 0.176 0.000 1.328 224 Y CB -0.750 37.793 38.460 0.139 0.000 1.016 224 Y HN 0.223 nan 8.280 nan 0.000 0.529 225 F N -1.596 118.434 119.950 0.135 0.000 2.819 225 F HA 0.236 4.763 4.527 0.000 0.000 0.294 225 F C 1.700 177.533 175.800 0.055 0.000 1.166 225 F CA -0.594 57.458 58.000 0.087 0.000 1.374 225 F CB -0.291 38.746 39.000 0.061 0.000 0.956 225 F HN -0.130 nan 8.300 nan 0.000 0.509 226 S N 1.539 117.357 115.700 0.197 0.000 2.359 226 S HA -0.114 4.356 4.470 0.000 0.000 0.186 226 S C 0.751 175.403 174.600 0.087 0.000 1.163 226 S CA 0.593 58.864 58.200 0.118 0.000 1.479 226 S CB -0.502 62.750 63.200 0.087 0.000 0.880 226 S HN 0.548 nan 8.310 nan 0.000 0.395 227 N N 2.385 121.124 118.700 0.064 0.000 2.448 227 N HA 0.412 5.152 4.740 0.000 0.000 0.250 227 N C -2.450 173.080 175.510 0.034 0.000 1.136 227 N CA -1.074 52.002 53.050 0.044 0.000 0.953 227 N CB 0.431 38.938 38.487 0.034 0.000 1.251 227 N HN 0.207 nan 8.380 nan 0.000 0.502 228 P HA 0.073 nan 4.420 nan 0.000 0.278 228 P C -0.427 176.880 177.300 0.011 0.000 1.270 228 P CA -0.281 62.831 63.100 0.020 0.000 0.800 228 P CB 0.397 32.114 31.700 0.028 0.000 1.142 229 Q N 0.000 119.802 119.800 0.003 0.000 2.315 229 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 229 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 229 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 229 Q HN 0.000 nan 8.270 nan 0.000 0.481