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 1q86_1_N DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.611 177.584 0.045 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 R N 0.780 121.314 120.500 0.055 0.000 2.619 2 R HA 0.273 4.613 4.340 0.000 0.000 0.268 2 R C 0.901 177.268 176.300 0.111 0.000 0.990 2 R CA 0.929 57.065 56.100 0.059 0.000 1.092 2 R CB 0.229 30.550 30.300 0.035 0.000 0.935 2 R HN 0.929 nan 8.270 nan 0.000 0.415 3 S N 1.417 117.178 115.700 0.102 0.000 2.645 3 S HA 0.278 4.748 4.470 0.000 0.000 0.266 3 S C 1.207 175.891 174.600 0.140 0.000 1.258 3 S CA -0.356 57.895 58.200 0.085 0.000 0.990 3 S CB 1.754 65.038 63.200 0.140 0.000 0.967 3 S HN 0.665 nan 8.310 nan 0.000 0.556 4 A N 0.687 123.470 122.820 -0.061 0.000 1.902 4 A HA 0.033 4.353 4.320 0.000 0.000 0.217 4 A C 1.838 179.508 177.584 0.144 0.000 1.181 4 A CA 1.244 53.265 52.037 -0.027 0.000 0.623 4 A CB -1.476 17.364 19.000 -0.267 0.000 0.818 4 A HN 0.926 nan 8.150 nan 0.000 0.443 5 Y N 1.329 121.721 120.300 0.152 0.000 2.114 5 Y HA -0.300 4.250 4.550 -0.000 0.000 0.282 5 Y C 3.067 179.036 175.900 0.114 0.000 1.165 5 Y CA 1.476 59.641 58.100 0.109 0.000 1.148 5 Y CB -0.547 37.949 38.460 0.059 0.000 0.972 5 Y HN 0.499 nan 8.280 nan 0.000 0.504 6 S N -0.450 115.396 115.700 0.244 0.000 2.461 6 S HA -0.282 4.188 4.470 0.000 0.000 0.246 6 S C 1.346 175.910 174.600 -0.060 0.000 1.007 6 S CA 1.593 59.821 58.200 0.046 0.000 0.976 6 S CB -0.933 62.225 63.200 -0.069 0.000 0.763 6 S HN 0.521 nan 8.310 nan 0.000 0.508 7 Y N 1.065 121.413 120.300 0.080 0.000 2.343 7 Y HA 0.347 4.897 4.550 0.000 0.000 0.294 7 Y C 2.341 178.300 175.900 0.098 0.000 1.122 7 Y CA 0.120 58.259 58.100 0.065 0.000 1.173 7 Y CB -0.376 38.106 38.460 0.037 0.000 1.077 7 Y HN 0.194 nan 8.280 nan 0.000 0.542 8 I N 0.068 120.812 120.570 0.289 0.000 2.151 8 I HA -0.395 3.775 4.170 0.000 0.000 0.243 8 I C 2.621 178.913 176.117 0.291 0.000 1.080 8 I CA 1.764 63.230 61.300 0.276 0.000 1.339 8 I CB -0.440 37.699 38.000 0.232 0.000 1.039 8 I HN 0.146 nan 8.210 nan 0.000 0.409 9 R N 1.027 121.638 120.500 0.185 0.000 2.082 9 R HA -0.264 4.076 4.340 0.000 0.000 0.234 9 R C 2.323 178.710 176.300 0.144 0.000 1.136 9 R CA 2.137 58.319 56.100 0.135 0.000 0.935 9 R CB -0.240 30.095 30.300 0.059 0.000 0.842 9 R HN 0.173 nan 8.270 nan 0.000 0.430 10 E N 0.124 120.370 120.200 0.076 0.000 2.130 10 E HA -0.197 4.153 4.350 0.000 0.000 0.196 10 E C 1.614 178.252 176.600 0.062 0.000 0.998 10 E CA 1.869 58.289 56.400 0.033 0.000 0.806 10 E CB -0.244 29.428 29.700 -0.047 0.000 0.738 10 E HN 0.495 nan 8.360 nan 0.000 0.459 11 A N -0.906 121.971 122.820 0.095 0.000 1.929 11 A HA -0.109 4.211 4.320 0.000 0.000 0.216 11 A C 1.820 179.373 177.584 -0.052 0.000 1.176 11 A CA 1.124 53.168 52.037 0.012 0.000 0.628 11 A CB -0.962 18.037 19.000 -0.001 0.000 0.816 11 A HN 0.466 nan 8.150 nan 0.000 0.444 12 W N 0.469 121.777 121.300 0.014 0.000 3.077 12 W HA 0.130 4.790 4.660 -0.000 0.000 0.245 12 W C 1.893 178.421 176.519 0.015 0.000 1.316 12 W CA 0.648 58.003 57.345 0.016 0.000 1.537 12 W CB 0.214 29.679 29.460 0.009 0.000 1.131 12 W HN 0.270 nan 8.180 nan 0.000 0.695 13 K N 0.258 120.759 120.400 0.168 0.000 2.155 13 K HA -0.017 4.303 4.320 0.000 0.000 0.203 13 K C 0.591 177.233 176.600 0.070 0.000 1.052 13 K CA 0.887 57.240 56.287 0.111 0.000 0.948 13 K CB -0.024 32.514 32.500 0.064 0.000 0.728 13 K HN 0.049 nan 8.250 nan 0.000 0.448 14 R N 0.912 121.423 120.500 0.019 0.000 2.629 14 R HA 0.138 4.478 4.340 0.000 0.000 0.277 14 R C -2.307 173.939 176.300 -0.091 0.000 1.637 14 R CA -1.080 55.010 56.100 -0.017 0.000 1.663 14 R CB 0.952 31.238 30.300 -0.023 0.000 1.228 14 R HN 0.001 nan 8.270 nan 0.000 0.632 15 P HA -0.138 nan 4.420 nan 0.000 0.234 15 P C 0.096 177.278 177.300 -0.196 0.000 1.162 15 P CA 0.986 63.914 63.100 -0.288 0.000 0.759 15 P CB 0.287 31.833 31.700 -0.256 0.000 0.813 16 K N -0.875 119.461 120.400 -0.107 0.000 2.387 16 K HA 0.139 4.459 4.320 0.000 0.000 0.203 16 K C 0.636 177.187 176.600 -0.081 0.000 1.030 16 K CA -0.041 56.202 56.287 -0.073 0.000 1.099 16 K CB 0.696 33.180 32.500 -0.026 0.000 0.863 16 K HN 0.195 nan 8.250 nan 0.000 0.529 17 E N -0.017 120.123 120.200 -0.100 0.000 2.303 17 E HA 0.322 4.672 4.350 0.000 0.000 0.254 17 E C 0.711 177.244 176.600 -0.111 0.000 0.979 17 E CA -0.432 55.915 56.400 -0.088 0.000 0.843 17 E CB 0.707 30.367 29.700 -0.066 0.000 1.245 17 E HN 0.133 nan 8.360 nan 0.000 0.413 18 G N 0.966 109.712 108.800 -0.091 0.000 2.530 18 G HA2 -0.400 3.560 3.960 0.000 0.000 0.405 18 G HA3 -0.400 3.560 3.960 0.000 0.000 0.405 18 G C 0.881 175.708 174.900 -0.122 0.000 1.363 18 G CA 1.142 46.186 45.100 -0.094 0.000 0.927 18 G HN 0.577 nan 8.290 nan 0.000 0.525 19 Q N -0.823 118.908 119.800 -0.115 0.000 2.014 19 Q HA -0.128 4.212 4.340 0.000 0.000 0.207 19 Q C 2.803 178.692 176.000 -0.185 0.000 0.993 19 Q CA 1.678 57.399 55.803 -0.135 0.000 0.850 19 Q CB -0.148 28.530 28.738 -0.101 0.000 0.916 19 Q HN 0.603 nan 8.270 nan 0.000 0.417 20 I N 0.597 121.041 120.570 -0.210 0.000 2.479 20 I HA -0.330 3.840 4.170 0.000 0.000 0.258 20 I C 2.031 177.967 176.117 -0.303 0.000 1.165 20 I CA 1.008 62.125 61.300 -0.306 0.000 1.422 20 I CB -0.114 37.593 38.000 -0.488 0.000 1.087 20 I HN 0.196 nan 8.210 nan 0.000 0.441 21 A N 0.115 122.794 122.820 -0.235 0.000 1.873 21 A HA -0.277 4.043 4.320 0.000 0.000 0.215 21 A C 2.282 179.770 177.584 -0.160 0.000 1.186 21 A CA 1.886 53.814 52.037 -0.181 0.000 0.616 21 A CB -0.636 18.277 19.000 -0.144 0.000 0.823 21 A HN 0.598 nan 8.150 nan 0.000 0.442 22 E N -0.413 119.661 120.200 -0.210 0.000 2.152 22 E HA -0.060 4.290 4.350 0.000 0.000 0.192 22 E C 1.923 178.251 176.600 -0.453 0.000 0.983 22 E CA 0.459 56.692 56.400 -0.278 0.000 0.818 22 E CB -0.144 29.369 29.700 -0.313 0.000 0.758 22 E HN 0.611 nan 8.360 nan 0.000 0.467 23 L N 0.178 121.172 121.223 -0.382 0.000 2.017 23 L HA -0.221 4.119 4.340 0.000 0.000 0.208 23 L C 2.542 179.249 176.870 -0.271 0.000 1.073 23 L CA 0.792 55.423 54.840 -0.348 0.000 0.745 23 L CB -0.319 41.608 42.059 -0.220 0.000 0.894 23 L HN 0.327 nan 8.230 nan 0.000 0.432 24 M N -1.305 118.149 119.600 -0.243 0.000 2.065 24 M HA -0.285 4.195 4.480 0.000 0.000 0.259 24 M C 2.116 178.309 176.300 -0.179 0.000 1.071 24 M CA 1.797 56.940 55.300 -0.262 0.000 1.109 24 M CB -1.646 30.847 32.600 -0.179 0.000 1.313 24 M HN 0.391 nan 8.290 nan 0.000 0.408 25 W N 0.982 122.157 121.300 -0.209 0.000 2.313 25 W HA -0.250 4.410 4.660 -0.000 0.000 0.293 25 W C 2.273 178.769 176.519 -0.038 0.000 1.216 25 W CA 2.199 59.483 57.345 -0.102 0.000 1.223 25 W CB -0.462 28.968 29.460 -0.050 0.000 1.138 25 W HN 0.417 nan 8.180 nan 0.000 0.535 26 H N -1.133 117.922 119.070 -0.024 0.000 2.266 26 H HA -0.034 4.522 4.556 0.000 0.000 0.309 26 H C 2.402 177.493 175.328 -0.395 0.000 1.054 26 H CA 1.220 57.171 56.048 -0.162 0.000 1.328 26 H CB -0.308 29.419 29.762 -0.057 0.000 1.407 26 H HN -0.059 nan 8.280 nan 0.000 0.508 27 R N 0.712 121.003 120.500 -0.348 0.000 2.136 27 R HA -0.220 4.120 4.340 0.000 0.000 0.242 27 R C 2.550 178.188 176.300 -1.102 0.000 1.131 27 R CA 2.158 57.774 56.100 -0.807 0.000 0.937 27 R CB -0.419 29.147 30.300 -1.224 0.000 0.863 27 R HN 0.332 nan 8.270 nan 0.000 0.435 28 M N 0.573 119.509 119.600 -1.107 0.000 2.116 28 M HA -0.341 4.139 4.480 0.000 0.000 0.255 28 M C 2.372 178.399 176.300 -0.455 0.000 1.075 28 M CA 1.839 56.634 55.300 -0.841 0.000 1.087 28 M CB -0.523 31.778 32.600 -0.498 0.000 1.340 28 M HN 0.298 nan 8.290 nan 0.000 0.402 29 Q N -0.073 119.475 119.800 -0.420 0.000 2.096 29 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 29 Q C 1.848 177.741 176.000 -0.178 0.000 0.982 29 Q CA 1.660 57.288 55.803 -0.290 0.000 0.850 29 Q CB -0.150 28.371 28.738 -0.362 0.000 0.901 29 Q HN 0.618 nan 8.270 nan 0.000 0.422 30 E N -0.661 119.418 120.200 -0.202 0.000 2.112 30 E HA -0.144 4.206 4.350 0.000 0.000 0.190 30 E C 1.675 178.325 176.600 0.083 0.000 0.979 30 E CA 0.558 56.922 56.400 -0.060 0.000 0.814 30 E CB 0.024 29.693 29.700 -0.051 0.000 0.762 30 E HN 0.414 nan 8.360 nan 0.000 0.460 31 W N 1.300 122.463 121.300 -0.229 0.000 2.358 31 W HA -0.063 4.597 4.660 -0.000 0.000 0.303 31 W C 2.001 178.490 176.519 -0.050 0.000 1.208 31 W CA 0.591 57.776 57.345 -0.267 0.000 1.274 31 W CB -0.763 28.223 29.460 -0.790 0.000 1.138 31 W HN 0.029 nan 8.180 nan 0.000 0.515 32 R N 0.074 120.684 120.500 0.182 0.000 2.241 32 R HA -0.112 4.228 4.340 0.000 0.000 0.224 32 R C 1.229 177.640 176.300 0.186 0.000 1.101 32 R CA 1.025 57.246 56.100 0.203 0.000 0.995 32 R CB -0.322 30.055 30.300 0.129 0.000 0.870 32 R HN 0.121 nan 8.270 nan 0.000 0.463 33 N N 0.340 119.118 118.700 0.131 0.000 2.236 33 N HA 0.031 4.771 4.740 0.000 0.000 0.196 33 N C -0.239 175.336 175.510 0.109 0.000 1.114 33 N CA 0.307 53.418 53.050 0.101 0.000 0.859 33 N CB 0.584 39.104 38.487 0.054 0.000 0.982 33 N HN 0.328 nan 8.380 nan 0.000 0.493 34 E N 1.130 121.416 120.200 0.144 0.000 2.292 34 E HA 0.283 4.633 4.350 0.000 0.000 0.258 34 E C -1.907 174.772 176.600 0.131 0.000 1.115 34 E CA -1.528 54.945 56.400 0.122 0.000 0.929 34 E CB 0.498 30.266 29.700 0.113 0.000 1.161 34 E HN 0.091 nan 8.360 nan 0.000 0.453 35 P HA 0.093 nan 4.420 nan 0.000 0.302 35 P C -0.079 177.282 177.300 0.101 0.000 1.307 35 P CA -0.112 63.038 63.100 0.084 0.000 0.754 35 P CB 0.502 32.230 31.700 0.046 0.000 1.298 36 A N -0.266 122.595 122.820 0.067 0.000 1.873 36 A HA 0.042 4.362 4.320 0.000 0.000 0.215 36 A C 1.011 178.628 177.584 0.055 0.000 1.186 36 A CA 1.484 53.557 52.037 0.060 0.000 0.616 36 A CB -0.866 18.149 19.000 0.025 0.000 0.823 36 A HN 0.338 nan 8.150 nan 0.000 0.442 37 V N 0.358 120.291 119.914 0.031 0.000 2.409 37 V HA 0.447 4.567 4.120 0.000 0.000 0.290 37 V C -1.021 175.096 176.094 0.038 0.000 1.017 37 V CA -0.490 61.830 62.300 0.034 0.000 0.841 37 V CB 1.450 33.275 31.823 0.003 0.000 1.003 37 V HN 0.065 nan 8.190 nan 0.000 0.426 38 V N 5.820 125.761 119.914 0.045 0.000 2.407 38 V HA 0.469 4.589 4.120 0.000 0.000 0.291 38 V C 0.355 176.490 176.094 0.069 0.000 1.018 38 V CA -0.706 61.621 62.300 0.044 0.000 0.842 38 V CB 1.855 33.679 31.823 0.001 0.000 0.996 38 V HN 0.910 nan 8.190 nan 0.000 0.426 39 R N 6.054 126.637 120.500 0.139 0.000 2.543 39 R HA 0.513 4.853 4.340 0.000 0.000 0.277 39 R C -0.524 175.807 176.300 0.051 0.000 1.074 39 R CA -0.110 56.069 56.100 0.132 0.000 1.076 39 R CB 0.578 30.999 30.300 0.202 0.000 0.993 39 R HN 0.785 nan 8.270 nan 0.000 0.459 40 I N 0.271 120.850 120.570 0.014 0.000 2.582 40 I HA 0.303 4.473 4.170 0.000 0.000 0.292 40 I C 0.346 176.472 176.117 0.016 0.000 1.066 40 I CA -0.919 60.389 61.300 0.013 0.000 1.053 40 I CB 2.414 40.409 38.000 -0.008 0.000 1.241 40 I HN 0.701 nan 8.210 nan 0.000 0.421 41 E N 2.894 123.114 120.200 0.033 0.000 2.118 41 E HA -0.046 4.304 4.350 0.000 0.000 0.195 41 E C 0.038 176.669 176.600 0.052 0.000 0.992 41 E CA 1.204 57.629 56.400 0.041 0.000 0.804 41 E CB 0.345 30.072 29.700 0.045 0.000 0.741 41 E HN 0.464 nan 8.360 nan 0.000 0.458 42 R N 0.152 120.674 120.500 0.037 0.000 2.686 42 R HA 0.352 4.692 4.340 0.000 0.000 0.283 42 R C -2.712 173.569 176.300 -0.032 0.000 0.978 42 R CA -2.337 53.775 56.100 0.020 0.000 0.897 42 R CB 1.195 31.525 30.300 0.050 0.000 1.192 42 R HN -0.096 nan 8.270 nan 0.000 0.457 43 P HA 0.088 nan 4.420 nan 0.000 0.267 43 P C 0.422 177.703 177.300 -0.032 0.000 1.205 43 P CA 0.186 63.201 63.100 -0.141 0.000 0.765 43 P CB 0.620 32.076 31.700 -0.407 0.000 0.828 44 T N 2.394 116.984 114.554 0.060 0.000 2.962 44 T HA -0.054 4.296 4.350 0.000 0.000 0.270 44 T C 0.677 175.394 174.700 0.029 0.000 1.088 44 T CA 1.158 63.333 62.100 0.124 0.000 1.127 44 T CB -0.169 68.858 68.868 0.265 0.000 0.883 44 T HN 0.353 nan 8.240 nan 0.000 0.493 45 R N 1.005 121.384 120.500 -0.202 0.000 2.477 45 R HA 0.393 4.733 4.340 0.000 0.000 0.285 45 R C 0.795 176.853 176.300 -0.403 0.000 1.415 45 R CA -0.222 55.619 56.100 -0.431 0.000 1.446 45 R CB 0.412 30.137 30.300 -0.959 0.000 1.110 45 R HN 0.185 nan 8.270 nan 0.000 0.590 46 L N 1.881 122.992 121.223 -0.186 0.000 2.013 46 L HA -0.307 4.034 4.340 0.000 0.000 0.212 46 L C 1.911 178.641 176.870 -0.232 0.000 1.073 46 L CA 2.081 56.825 54.840 -0.160 0.000 0.753 46 L CB -0.113 41.971 42.059 0.042 0.000 0.890 46 L HN 0.656 nan 8.230 nan 0.000 0.432 47 D N -0.777 119.512 120.400 -0.184 0.000 2.103 47 D HA -0.288 4.352 4.640 0.000 0.000 0.190 47 D C 2.092 178.224 176.300 -0.281 0.000 0.997 47 D CA 1.123 54.979 54.000 -0.238 0.000 0.833 47 D CB -0.645 40.110 40.800 -0.075 0.000 0.961 47 D HN 0.171 nan 8.370 nan 0.000 0.447 48 R N 1.199 121.481 120.500 -0.365 0.000 2.115 48 R HA -0.131 4.209 4.340 0.000 0.000 0.239 48 R C 2.525 178.602 176.300 -0.372 0.000 1.133 48 R CA 1.823 57.646 56.100 -0.463 0.000 0.935 48 R CB -1.276 28.487 30.300 -0.895 0.000 0.853 48 R HN 0.389 nan 8.270 nan 0.000 0.433 49 A N 1.166 123.730 122.820 -0.427 0.000 1.849 49 A HA -0.234 4.086 4.320 0.000 0.000 0.217 49 A C 2.304 179.894 177.584 0.010 0.000 1.202 49 A CA 2.050 53.990 52.037 -0.161 0.000 0.629 49 A CB -0.650 18.123 19.000 -0.378 0.000 0.834 49 A HN 0.383 nan 8.150 nan 0.000 0.447 50 R N -0.773 119.729 120.500 0.003 0.000 2.103 50 R HA -0.153 4.187 4.340 0.000 0.000 0.242 50 R C 2.634 178.912 176.300 -0.037 0.000 1.142 50 R CA 1.602 57.717 56.100 0.026 0.000 0.960 50 R CB -0.583 29.640 30.300 -0.129 0.000 0.858 50 R HN 0.564 nan 8.270 nan 0.000 0.439 51 S N 0.650 116.293 115.700 -0.096 0.000 2.399 51 S HA -0.043 4.427 4.470 0.000 0.000 0.231 51 S C 1.820 176.406 174.600 -0.024 0.000 1.022 51 S CA 0.906 59.062 58.200 -0.072 0.000 0.983 51 S CB -0.018 63.123 63.200 -0.098 0.000 0.803 51 S HN 0.247 nan 8.310 nan 0.000 0.480 52 L N -0.332 120.890 121.223 -0.002 0.000 2.395 52 L HA 0.207 4.547 4.340 0.000 0.000 0.218 52 L C 1.884 178.800 176.870 0.076 0.000 1.130 52 L CA 0.894 55.762 54.840 0.046 0.000 0.826 52 L CB -0.236 41.875 42.059 0.086 0.000 0.941 52 L HN 0.625 nan 8.230 nan 0.000 0.451 53 G N -1.971 106.878 108.800 0.081 0.000 2.425 53 G HA2 -0.251 3.709 3.960 0.000 0.000 0.177 53 G HA3 -0.251 3.709 3.960 0.000 0.000 0.177 53 G C 0.040 174.991 174.900 0.086 0.000 0.999 53 G CA -0.495 44.658 45.100 0.089 0.000 0.723 53 G HN 0.116 nan 8.290 nan 0.000 0.491 54 Y N 2.119 122.407 120.300 -0.021 0.000 2.652 54 Y HA 0.501 5.051 4.550 -0.000 0.000 0.344 54 Y C 0.358 176.231 175.900 -0.045 0.000 1.254 54 Y CA 0.661 58.740 58.100 -0.035 0.000 1.480 54 Y CB 0.521 38.962 38.460 -0.032 0.000 1.345 54 Y HN 0.131 nan 8.280 nan 0.000 0.617 55 K N 3.368 123.149 120.400 -1.031 0.000 2.557 55 K HA 0.548 4.868 4.320 0.000 0.000 0.257 55 K C -1.575 174.429 176.600 -0.994 0.000 0.933 55 K CA -0.710 55.121 56.287 -0.760 0.000 0.820 55 K CB 1.763 34.048 32.500 -0.359 0.000 1.330 55 K HN 0.688 nan 8.250 nan 0.000 0.432 56 A N 3.535 125.999 122.820 -0.594 0.000 2.666 56 A HA 0.207 4.527 4.320 0.000 0.000 0.301 56 A C -0.237 177.212 177.584 -0.226 0.000 1.470 56 A CA 0.588 52.436 52.037 -0.314 0.000 1.159 56 A CB -0.332 18.621 19.000 -0.078 0.000 1.116 56 A HN 0.652 nan 8.150 nan 0.000 0.548 57 K N 1.413 121.663 120.400 -0.249 0.000 2.548 57 K HA 0.335 4.655 4.320 0.000 0.000 0.282 57 K C -0.934 175.544 176.600 -0.203 0.000 1.006 57 K CA -0.682 55.489 56.287 -0.193 0.000 0.892 57 K CB 1.190 33.570 32.500 -0.200 0.000 1.499 57 K HN 0.659 nan 8.250 nan 0.000 0.433 58 Q N 0.449 120.114 119.800 -0.226 0.000 2.296 58 Q HA 0.309 4.649 4.340 0.000 0.000 0.262 58 Q C 0.435 176.149 176.000 -0.477 0.000 0.981 58 Q CA 0.789 56.377 55.803 -0.360 0.000 0.905 58 Q CB 1.059 29.523 28.738 -0.457 0.000 1.186 58 Q HN 0.934 nan 8.270 nan 0.000 0.399 59 G N 2.734 111.299 108.800 -0.392 0.000 2.184 59 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 59 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 59 G C 0.000 174.785 174.900 -0.192 0.000 0.995 59 G CA -0.710 44.219 45.100 -0.285 0.000 0.651 59 G HN 0.550 nan 8.290 nan 0.000 0.511 60 I N 1.340 121.800 120.570 -0.184 0.000 2.339 60 I HA 0.586 4.756 4.170 0.000 0.000 0.290 60 I C -0.247 175.816 176.117 -0.089 0.000 0.994 60 I CA -0.982 60.234 61.300 -0.139 0.000 1.191 60 I CB 1.329 39.223 38.000 -0.177 0.000 1.343 60 I HN -0.067 nan 8.210 nan 0.000 0.458 61 I N 6.773 127.276 120.570 -0.112 0.000 2.740 61 I HA 0.550 4.720 4.170 0.000 0.000 0.303 61 I C -0.294 175.749 176.117 -0.123 0.000 1.044 61 I CA -0.726 60.481 61.300 -0.154 0.000 1.064 61 I CB 2.212 39.998 38.000 -0.357 0.000 1.249 61 I HN 0.122 nan 8.210 nan 0.000 0.433 62 V N 4.594 124.438 119.914 -0.116 0.000 2.925 62 V HA 0.798 4.918 4.120 0.000 0.000 0.311 62 V C -1.000 175.021 176.094 -0.122 0.000 1.104 62 V CA -0.722 61.512 62.300 -0.111 0.000 0.954 62 V CB 2.455 34.229 31.823 -0.082 0.000 1.022 62 V HN 0.434 nan 8.190 nan 0.000 0.427 63 V N 2.786 122.629 119.914 -0.120 0.000 2.924 63 V HA 0.492 4.612 4.120 0.000 0.000 0.300 63 V C -0.517 175.517 176.094 -0.101 0.000 1.227 63 V CA -0.814 61.454 62.300 -0.054 0.000 0.954 63 V CB 2.186 34.055 31.823 0.077 0.000 1.055 63 V HN 0.903 nan 8.190 nan 0.000 0.429 64 R N 2.449 122.875 120.500 -0.124 0.000 2.254 64 R HA 0.760 5.100 4.340 0.000 0.000 0.318 64 R C -1.456 174.812 176.300 -0.054 0.000 1.031 64 R CA -0.237 55.750 56.100 -0.189 0.000 0.905 64 R CB 1.497 31.539 30.300 -0.429 0.000 1.050 64 R HN 0.565 nan 8.270 nan 0.000 0.456 65 V N 3.689 123.612 119.914 0.016 0.000 2.495 65 V HA 0.559 4.679 4.120 0.000 0.000 0.298 65 V C -0.205 175.960 176.094 0.118 0.000 1.031 65 V CA -0.859 61.481 62.300 0.067 0.000 0.871 65 V CB 1.592 33.432 31.823 0.027 0.000 0.988 65 V HN 0.951 nan 8.190 nan 0.000 0.432 66 A N 6.292 129.167 122.820 0.091 0.000 2.301 66 A HA 0.902 5.222 4.320 0.000 0.000 0.312 66 A C -0.768 176.761 177.584 -0.091 0.000 1.182 66 A CA -0.417 51.571 52.037 -0.081 0.000 0.826 66 A CB 0.546 19.588 19.000 0.069 0.000 1.134 66 A HN 0.603 nan 8.150 nan 0.000 0.501 67 I N 2.295 122.765 120.570 -0.166 0.000 2.802 67 I HA 0.383 4.553 4.170 0.000 0.000 0.298 67 I C 0.025 176.032 176.117 -0.184 0.000 1.176 67 I CA -0.767 60.456 61.300 -0.128 0.000 1.025 67 I CB 1.888 39.843 38.000 -0.075 0.000 1.243 67 I HN 0.948 nan 8.210 nan 0.000 0.424 68 R N 4.383 124.783 120.500 -0.166 0.000 2.594 68 R HA 0.338 4.678 4.340 0.000 0.000 0.272 68 R C -0.692 175.540 176.300 -0.114 0.000 1.074 68 R CA -0.145 55.847 56.100 -0.180 0.000 1.105 68 R CB 0.662 30.875 30.300 -0.144 0.000 1.008 68 R HN 0.549 nan 8.270 nan 0.000 0.472 69 K N 0.516 120.853 120.400 -0.104 0.000 2.127 69 K HA 0.560 4.880 4.320 0.000 0.000 0.240 69 K C 0.023 176.601 176.600 -0.037 0.000 1.024 69 K CA 0.246 56.502 56.287 -0.051 0.000 0.918 69 K CB 0.754 33.234 32.500 -0.033 0.000 1.108 69 K HN 0.938 nan 8.250 nan 0.000 0.485 70 G N 0.108 108.898 108.800 -0.016 0.000 2.631 70 G HA2 -0.211 3.749 3.960 0.000 0.000 0.504 70 G HA3 -0.211 3.749 3.960 0.000 0.000 0.504 70 G C -0.076 174.819 174.900 -0.008 0.000 1.306 70 G CA -0.358 44.736 45.100 -0.010 0.000 0.897 70 G HN 0.703 nan 8.290 nan 0.000 0.520 71 S N -1.002 114.695 115.700 -0.004 0.000 2.587 71 S HA 0.637 5.107 4.470 0.000 0.000 0.252 71 S C 1.101 175.697 174.600 -0.006 0.000 1.282 71 S CA 0.879 59.078 58.200 -0.002 0.000 0.977 71 S CB 0.751 63.953 63.200 0.003 0.000 1.015 71 S HN 2.236 nan 8.310 nan 0.000 0.557 72 S N -0.353 115.346 115.700 -0.002 0.000 2.545 72 S HA 0.365 4.835 4.470 0.000 0.000 0.275 72 S C -0.265 174.332 174.600 -0.004 0.000 1.299 72 S CA -0.640 57.558 58.200 -0.003 0.000 1.048 72 S CB -0.185 63.017 63.200 0.003 0.000 0.938 72 S HN 0.515 nan 8.310 nan 0.000 0.496 73 R N 3.262 123.757 120.500 -0.009 0.000 2.429 73 R HA 0.269 4.609 4.340 0.000 0.000 0.302 73 R C 0.193 176.491 176.300 -0.004 0.000 1.268 73 R CA 0.116 56.210 56.100 -0.011 0.000 1.090 73 R CB -0.221 30.068 30.300 -0.017 0.000 1.102 73 R HN 0.492 nan 8.270 nan 0.000 0.522 74 R N 0.921 121.421 120.500 0.001 0.000 2.589 74 R HA 0.429 4.769 4.340 0.000 0.000 0.293 74 R C -0.732 175.572 176.300 0.007 0.000 0.963 74 R CA -0.479 55.626 56.100 0.008 0.000 0.905 74 R CB 1.388 31.699 30.300 0.019 0.000 1.144 74 R HN 0.368 nan 8.270 nan 0.000 0.459 75 T N 3.425 117.984 114.554 0.008 0.000 2.845 75 T HA 0.253 4.603 4.350 0.000 0.000 0.288 75 T C 0.133 174.840 174.700 0.010 0.000 0.980 75 T CA -0.480 61.618 62.100 -0.002 0.000 1.071 75 T CB 1.056 69.921 68.868 -0.006 0.000 0.941 75 T HN 0.492 nan 8.240 nan 0.000 0.487 76 R N 1.628 122.110 120.500 -0.029 0.000 2.707 76 R HA 0.332 4.672 4.340 0.000 0.000 0.270 76 R C -0.138 176.109 176.300 -0.089 0.000 1.083 76 R CA -0.645 55.422 56.100 -0.055 0.000 1.182 76 R CB 0.247 30.424 30.300 -0.205 0.000 1.084 76 R HN 0.643 nan 8.270 nan 0.000 0.528 77 F N 1.525 121.473 119.950 -0.003 0.000 2.529 77 F HA 0.220 4.747 4.527 0.000 0.000 0.365 77 F C 0.105 175.903 175.800 -0.003 0.000 1.102 77 F CA -0.572 57.426 58.000 -0.003 0.000 1.271 77 F CB 0.460 39.459 39.000 -0.002 0.000 1.120 77 F HN 0.487 nan 8.300 nan 0.000 0.579 78 N N 1.643 120.369 118.700 0.043 0.000 2.236 78 N HA 0.157 4.897 4.740 0.000 0.000 0.196 78 N C -0.690 174.867 175.510 0.077 0.000 1.114 78 N CA -0.023 53.023 53.050 -0.008 0.000 0.859 78 N CB 0.279 38.761 38.487 -0.009 0.000 0.982 78 N HN 0.513 nan 8.380 nan 0.000 0.493 79 K N -1.202 119.318 120.400 0.199 0.000 2.466 79 K HA 0.441 4.761 4.320 0.000 0.000 0.277 79 K C -0.214 176.524 176.600 0.231 0.000 1.039 79 K CA -1.071 55.317 56.287 0.169 0.000 0.904 79 K CB 0.716 33.274 32.500 0.096 0.000 1.506 79 K HN -0.070 nan 8.250 nan 0.000 0.441 80 G N 1.002 109.869 108.800 0.112 0.000 2.353 80 G HA2 0.216 4.176 3.960 0.000 0.000 0.239 80 G HA3 0.216 4.176 3.960 0.000 0.000 0.239 80 G C -0.439 174.428 174.900 -0.056 0.000 1.295 80 G CA 0.354 45.479 45.100 0.042 0.000 0.884 80 G HN 0.244 nan 8.290 nan 0.000 0.537 81 R N -0.121 120.259 120.500 -0.200 0.000 2.566 81 R HA 0.297 4.637 4.340 0.000 0.000 0.271 81 R C 0.214 176.350 176.300 -0.274 0.000 1.071 81 R CA -0.857 55.060 56.100 -0.305 0.000 0.915 81 R CB 1.340 31.266 30.300 -0.624 0.000 1.228 81 R HN 0.829 nan 8.270 nan 0.000 0.449 82 R N 1.256 121.647 120.500 -0.181 0.000 2.641 82 R HA 0.187 4.527 4.340 0.000 0.000 0.269 82 R C 0.695 176.897 176.300 -0.163 0.000 1.074 82 R CA 0.302 56.321 56.100 -0.135 0.000 1.133 82 R CB 0.580 30.828 30.300 -0.087 0.000 1.029 82 R HN 0.816 nan 8.270 nan 0.000 0.488 83 S N 1.422 117.051 115.700 -0.118 0.000 2.390 83 S HA -0.292 4.178 4.470 0.000 0.000 0.234 83 S C 1.709 176.251 174.600 -0.097 0.000 1.063 83 S CA 1.409 59.548 58.200 -0.101 0.000 1.108 83 S CB -0.395 62.773 63.200 -0.053 0.000 0.975 83 S HN 0.699 nan 8.310 nan 0.000 0.442 84 K N 1.074 121.428 120.400 -0.076 0.000 2.127 84 K HA -0.083 4.237 4.320 0.000 0.000 0.208 84 K C 1.659 178.216 176.600 -0.071 0.000 1.047 84 K CA 1.298 57.550 56.287 -0.059 0.000 0.927 84 K CB -0.251 32.221 32.500 -0.048 0.000 0.716 84 K HN 0.408 nan 8.250 nan 0.000 0.450 85 R N -0.632 119.798 120.500 -0.117 0.000 2.393 85 R HA 0.199 4.539 4.340 0.000 0.000 0.244 85 R C 1.408 177.591 176.300 -0.196 0.000 0.920 85 R CA 0.019 56.044 56.100 -0.126 0.000 1.076 85 R CB -0.007 30.217 30.300 -0.127 0.000 1.119 85 R HN 0.224 nan 8.270 nan 0.000 0.524 86 M N 0.897 120.350 119.600 -0.245 0.000 2.568 86 M HA 0.168 4.648 4.480 0.000 0.000 0.226 86 M C -0.033 176.328 176.300 0.102 0.000 1.148 86 M CA 0.155 55.290 55.300 -0.276 0.000 1.007 86 M CB -0.160 32.264 32.600 -0.293 0.000 1.651 86 M HN -0.020 nan 8.290 nan 0.000 0.488 87 M N -1.267 118.361 119.600 0.046 0.000 2.248 87 M HA 0.140 4.620 4.480 0.000 0.000 0.337 87 M C 0.543 176.902 176.300 0.098 0.000 1.121 87 M CA 0.085 55.425 55.300 0.066 0.000 1.155 87 M CB 0.477 33.094 32.600 0.027 0.000 1.514 87 M HN -0.102 nan 8.290 nan 0.000 0.452 88 V N -0.161 119.798 119.914 0.076 0.000 3.474 88 V HA -0.012 4.108 4.120 0.000 0.000 0.195 88 V C 1.491 177.606 176.094 0.035 0.000 1.431 88 V CA 0.116 62.452 62.300 0.061 0.000 1.268 88 V CB -0.022 31.838 31.823 0.061 0.000 1.195 88 V HN 0.868 nan 8.190 nan 0.000 0.542 89 N N 1.155 119.874 118.700 0.031 0.000 2.244 89 N HA -0.058 4.682 4.740 0.000 0.000 0.183 89 N C 1.626 177.146 175.510 0.017 0.000 1.016 89 N CA 1.148 54.210 53.050 0.020 0.000 0.866 89 N CB -0.063 38.435 38.487 0.019 0.000 0.980 89 N HN 0.459 nan 8.380 nan 0.000 0.430 90 R N 0.002 120.513 120.500 0.019 0.000 2.362 90 R HA 0.320 4.660 4.340 0.000 0.000 0.227 90 R C 0.244 176.552 176.300 0.014 0.000 0.905 90 R CA -0.175 55.934 56.100 0.015 0.000 1.067 90 R CB 0.557 30.866 30.300 0.014 0.000 1.078 90 R HN 0.115 nan 8.270 nan 0.000 0.516 91 I N 2.532 123.112 120.570 0.016 0.000 2.533 91 I HA -0.014 4.156 4.170 0.000 0.000 0.284 91 I C 0.513 176.636 176.117 0.011 0.000 1.109 91 I CA 0.470 61.779 61.300 0.014 0.000 1.412 91 I CB 0.785 38.796 38.000 0.019 0.000 1.396 91 I HN 0.076 nan 8.210 nan 0.000 0.543 92 T N 4.105 118.664 114.554 0.009 0.000 2.887 92 T HA 0.513 4.863 4.350 0.000 0.000 0.288 92 T C -0.027 174.676 174.700 0.005 0.000 1.021 92 T CA -1.232 60.871 62.100 0.006 0.000 1.000 92 T CB 1.624 70.496 68.868 0.007 0.000 1.034 92 T HN 0.387 nan 8.240 nan 0.000 0.467 93 R N 1.632 122.133 120.500 0.003 0.000 2.694 93 R HA 0.225 4.565 4.340 0.000 0.000 0.268 93 R C 0.809 177.110 176.300 0.002 0.000 1.061 93 R CA -0.397 55.704 56.100 0.002 0.000 1.133 93 R CB 0.660 30.959 30.300 -0.001 0.000 1.020 93 R HN 0.769 nan 8.270 nan 0.000 0.475 94 K N 0.931 121.333 120.400 0.003 0.000 2.459 94 K HA -0.002 4.318 4.320 0.000 0.000 0.193 94 K C 0.543 177.143 176.600 0.000 0.000 1.030 94 K CA 0.648 56.936 56.287 0.003 0.000 1.026 94 K CB 0.270 32.773 32.500 0.004 0.000 0.809 94 K HN 0.266 nan 8.250 nan 0.000 0.504 95 K N 2.647 123.046 120.400 -0.003 0.000 2.265 95 K HA 0.070 4.390 4.320 0.000 0.000 0.267 95 K C -0.650 175.940 176.600 -0.017 0.000 0.994 95 K CA -0.643 55.638 56.287 -0.009 0.000 0.860 95 K CB 0.730 33.226 32.500 -0.007 0.000 1.099 95 K HN 0.052 nan 8.250 nan 0.000 0.448 96 N N 4.641 123.328 118.700 -0.022 0.000 2.453 96 N HA -0.038 4.702 4.740 0.000 0.000 0.253 96 N C 1.197 176.672 175.510 -0.059 0.000 1.252 96 N CA 0.085 53.120 53.050 -0.026 0.000 0.917 96 N CB 0.603 39.082 38.487 -0.014 0.000 1.117 96 N HN 0.591 nan 8.380 nan 0.000 0.442 97 I N 0.112 120.651 120.570 -0.052 0.000 2.229 97 I HA -0.385 3.785 4.170 0.000 0.000 0.250 97 I C 2.592 178.568 176.117 -0.235 0.000 1.096 97 I CA 1.802 63.050 61.300 -0.086 0.000 1.358 97 I CB -0.322 37.670 38.000 -0.014 0.000 1.047 97 I HN 0.705 nan 8.210 nan 0.000 0.422 98 Q N 0.996 120.601 119.800 -0.326 0.000 2.170 98 Q HA -0.247 4.093 4.340 0.000 0.000 0.203 98 Q C 2.264 178.060 176.000 -0.339 0.000 0.976 98 Q CA 1.486 56.910 55.803 -0.631 0.000 0.858 98 Q CB -0.020 28.482 28.738 -0.393 0.000 0.907 98 Q HN 0.325 nan 8.270 nan 0.000 0.433 99 R N -0.095 120.292 120.500 -0.188 0.000 2.148 99 R HA 0.028 4.368 4.340 0.000 0.000 0.223 99 R C 1.992 178.221 176.300 -0.119 0.000 1.088 99 R CA 0.992 57.014 56.100 -0.129 0.000 0.985 99 R CB -0.046 30.207 30.300 -0.078 0.000 0.880 99 R HN 0.360 nan 8.270 nan 0.000 0.451 100 I N 0.114 120.615 120.570 -0.115 0.000 2.163 100 I HA -0.240 3.930 4.170 0.000 0.000 0.240 100 I C 2.439 178.501 176.117 -0.091 0.000 1.081 100 I CA 1.237 62.490 61.300 -0.078 0.000 1.353 100 I CB -0.547 37.411 38.000 -0.069 0.000 1.054 100 I HN 0.240 nan 8.210 nan 0.000 0.407 101 A N 0.894 123.625 122.820 -0.148 0.000 1.869 101 A HA -0.291 4.029 4.320 0.000 0.000 0.218 101 A C 2.224 179.746 177.584 -0.105 0.000 1.203 101 A CA 2.181 54.139 52.037 -0.132 0.000 0.638 101 A CB -0.886 17.977 19.000 -0.227 0.000 0.831 101 A HN 0.481 nan 8.150 nan 0.000 0.450 102 E N -0.648 119.466 120.200 -0.143 0.000 2.114 102 E HA -0.263 4.087 4.350 0.000 0.000 0.199 102 E C 2.081 178.608 176.600 -0.122 0.000 1.008 102 E CA 1.611 57.936 56.400 -0.126 0.000 0.810 102 E CB -0.242 29.372 29.700 -0.143 0.000 0.739 102 E HN 0.773 nan 8.360 nan 0.000 0.456 103 E N 0.384 120.511 120.200 -0.122 0.000 2.047 103 E HA -0.140 4.210 4.350 0.000 0.000 0.191 103 E C 2.226 178.849 176.600 0.038 0.000 0.987 103 E CA 0.613 56.952 56.400 -0.101 0.000 0.799 103 E CB 0.022 29.716 29.700 -0.010 0.000 0.752 103 E HN 0.146 nan 8.360 nan 0.000 0.449 104 R N 0.429 120.947 120.500 0.031 0.000 2.083 104 R HA -0.169 4.171 4.340 0.000 0.000 0.237 104 R C 2.397 178.732 176.300 0.057 0.000 1.137 104 R CA 1.242 57.370 56.100 0.046 0.000 0.951 104 R CB -0.406 29.902 30.300 0.015 0.000 0.851 104 R HN 0.113 nan 8.270 nan 0.000 0.434 105 A N 1.711 124.565 122.820 0.057 0.000 1.865 105 A HA -0.260 4.060 4.320 0.000 0.000 0.217 105 A C 2.027 179.743 177.584 0.219 0.000 1.191 105 A CA 1.742 53.861 52.037 0.137 0.000 0.623 105 A CB -0.864 18.202 19.000 0.109 0.000 0.826 105 A HN 0.354 nan 8.150 nan 0.000 0.444 106 N N -0.070 118.710 118.700 0.133 0.000 2.094 106 N HA -0.195 4.545 4.740 0.000 0.000 0.191 106 N C 1.906 177.564 175.510 0.246 0.000 1.023 106 N CA 1.639 54.786 53.050 0.161 0.000 0.857 106 N CB -0.327 38.136 38.487 -0.042 0.000 1.013 106 N HN 0.536 nan 8.380 nan 0.000 0.426 107 R N 0.239 120.888 120.500 0.249 0.000 2.120 107 R HA -0.042 4.298 4.340 0.000 0.000 0.234 107 R C 1.872 178.200 176.300 0.047 0.000 1.123 107 R CA 0.920 57.138 56.100 0.197 0.000 0.975 107 R CB 0.031 30.426 30.300 0.157 0.000 0.866 107 R HN 0.161 nan 8.270 nan 0.000 0.446 108 K N 0.029 120.405 120.400 -0.041 0.000 2.148 108 K HA -0.073 4.247 4.320 0.000 0.000 0.204 108 K C 0.535 176.835 176.600 -0.500 0.000 1.050 108 K CA 1.071 57.163 56.287 -0.326 0.000 0.942 108 K CB 0.016 32.205 32.500 -0.519 0.000 0.724 108 K HN 0.148 nan 8.250 nan 0.000 0.446 109 F N 2.093 122.064 119.950 0.035 0.000 2.438 109 F HA 0.239 4.766 4.527 0.000 0.000 0.315 109 F C -1.513 174.313 175.800 0.043 0.000 1.258 109 F CA -2.348 55.669 58.000 0.028 0.000 1.180 109 F CB 1.039 40.047 39.000 0.014 0.000 1.412 109 F HN -0.108 nan 8.300 nan 0.000 0.544 110 P HA -0.268 nan 4.420 nan 0.000 0.219 110 P C 0.850 178.222 177.300 0.121 0.000 1.145 110 P CA 1.680 64.854 63.100 0.123 0.000 0.813 110 P CB 0.208 31.946 31.700 0.063 0.000 0.771 111 N N -0.696 118.078 118.700 0.124 0.000 2.405 111 N HA 0.007 4.747 4.740 0.000 0.000 0.175 111 N C 0.943 176.499 175.510 0.077 0.000 1.051 111 N CA 0.181 53.285 53.050 0.090 0.000 0.899 111 N CB -0.601 37.933 38.487 0.078 0.000 1.000 111 N HN 0.210 nan 8.380 nan 0.000 0.451 112 L N 0.544 121.826 121.223 0.099 0.000 2.469 112 L HA 0.425 4.765 4.340 0.000 0.000 0.253 112 L C 0.521 177.410 176.870 0.032 0.000 1.143 112 L CA -0.745 54.116 54.840 0.034 0.000 0.804 112 L CB 0.591 42.642 42.059 -0.014 0.000 1.214 112 L HN -0.098 nan 8.230 nan 0.000 0.476 113 R N -0.388 120.095 120.500 -0.029 0.000 2.750 113 R HA 0.529 4.869 4.340 0.000 0.000 0.281 113 R C -1.361 174.898 176.300 -0.068 0.000 0.972 113 R CA -0.934 55.146 56.100 -0.033 0.000 0.912 113 R CB 2.372 32.640 30.300 -0.053 0.000 1.187 113 R HN 0.243 nan 8.270 nan 0.000 0.464 114 V N 4.096 123.974 119.914 -0.061 0.000 2.488 114 V HA 0.004 4.125 4.120 0.000 0.000 0.277 114 V C 1.039 177.114 176.094 -0.031 0.000 1.046 114 V CA 0.067 62.329 62.300 -0.064 0.000 0.986 114 V CB 1.235 33.006 31.823 -0.087 0.000 0.989 114 V HN 0.649 nan 8.190 nan 0.000 0.475 115 L N 4.211 125.417 121.223 -0.027 0.000 2.286 115 L HA 0.371 4.711 4.340 0.000 0.000 0.203 115 L C 0.668 177.577 176.870 0.066 0.000 1.068 115 L CA 1.487 56.346 54.840 0.031 0.000 0.811 115 L CB 0.287 42.350 42.059 0.008 0.000 0.989 115 L HN 0.820 nan 8.230 nan 0.000 0.467 116 N N -1.238 117.479 118.700 0.028 0.000 3.717 116 N HA 0.165 4.905 4.740 0.000 0.000 0.239 116 N C -1.553 173.956 175.510 -0.001 0.000 1.388 116 N CA 0.453 53.524 53.050 0.034 0.000 0.828 116 N CB 1.380 39.912 38.487 0.075 0.000 1.468 116 N HN 0.142 nan 8.380 nan 0.000 0.445 117 S N -0.495 115.212 115.700 0.011 0.000 2.587 117 S HA 0.792 5.262 4.470 0.000 0.000 0.269 117 S C -1.825 172.795 174.600 0.033 0.000 1.154 117 S CA -0.741 57.413 58.200 -0.076 0.000 0.824 117 S CB 1.814 64.949 63.200 -0.109 0.000 1.118 117 S HN 0.660 nan 8.310 nan 0.000 0.462 118 Y N -1.481 118.832 120.300 0.020 0.000 2.609 118 Y HA 0.832 5.382 4.550 0.000 0.000 0.336 118 Y C -0.288 175.615 175.900 0.005 0.000 1.129 118 Y CA -1.030 57.073 58.100 0.006 0.000 1.040 118 Y CB 0.952 39.350 38.460 -0.103 0.000 1.310 118 Y HN 0.823 nan 8.280 nan 0.000 0.460 119 S N 0.341 116.124 115.700 0.139 0.000 2.580 119 S HA 0.481 4.951 4.470 0.000 0.000 0.274 119 S C 0.081 174.658 174.600 -0.038 0.000 1.329 119 S CA 0.042 58.143 58.200 -0.164 0.000 1.036 119 S CB 0.495 63.626 63.200 -0.115 0.000 0.919 119 S HN 1.275 nan 8.310 nan 0.000 0.515 120 V N 1.340 121.243 119.914 -0.019 0.000 2.991 120 V HA 0.719 4.839 4.120 0.000 0.000 0.355 120 V C 0.685 177.133 176.094 0.591 0.000 1.384 120 V CA 0.089 62.501 62.300 0.187 0.000 1.171 120 V CB -0.832 31.086 31.823 0.159 0.000 1.190 120 V HN 1.345 nan 8.190 nan 0.000 0.540 121 G N 1.037 110.124 108.800 0.478 0.000 2.592 121 G HA2 0.179 4.139 3.960 0.000 0.000 0.684 121 G HA3 0.179 4.139 3.960 0.000 0.000 0.684 121 G C -0.739 174.474 174.900 0.521 0.000 1.291 121 G CA -0.072 45.333 45.100 0.508 0.000 0.891 121 G HN 1.531 nan 8.290 nan 0.000 0.544 122 E N -0.725 119.768 120.200 0.488 0.000 2.380 122 E HA 0.583 4.933 4.350 0.000 0.000 0.281 122 E C -0.560 176.274 176.600 0.389 0.000 0.999 122 E CA -0.278 56.380 56.400 0.429 0.000 0.800 122 E CB 1.569 31.389 29.700 0.200 0.000 1.228 122 E HN 0.750 nan 8.360 nan 0.000 0.436 123 D N 1.667 122.291 120.400 0.374 0.000 2.466 123 D HA 0.315 4.955 4.640 0.000 0.000 0.271 123 D C 1.356 177.763 176.300 0.178 0.000 1.193 123 D CA 0.058 54.235 54.000 0.295 0.000 1.103 123 D CB -0.562 40.452 40.800 0.357 0.000 1.184 123 D HN 0.507 nan 8.370 nan 0.000 0.593 124 G N -1.515 107.379 108.800 0.156 0.000 2.471 124 G HA2 -0.152 3.808 3.960 0.000 0.000 0.219 124 G HA3 -0.152 3.808 3.960 0.000 0.000 0.219 124 G C 1.224 176.162 174.900 0.063 0.000 1.125 124 G CA 0.930 46.090 45.100 0.101 0.000 0.775 124 G HN 0.590 nan 8.290 nan 0.000 0.548 125 R N -1.697 118.839 120.500 0.060 0.000 2.582 125 R HA 0.294 4.634 4.340 0.000 0.000 0.285 125 R C 0.120 176.318 176.300 -0.170 0.000 0.940 125 R CA -0.410 55.660 56.100 -0.049 0.000 1.072 125 R CB 0.127 30.377 30.300 -0.084 0.000 1.527 125 R HN 0.334 nan 8.270 nan 0.000 0.538 126 H N 1.104 120.016 119.070 -0.263 0.000 2.530 126 H HA 0.567 5.123 4.556 0.000 0.000 0.342 126 H C -0.845 174.194 175.328 -0.482 0.000 1.312 126 H CA -0.279 55.427 56.048 -0.570 0.000 1.376 126 H CB 1.063 29.999 29.762 -1.378 0.000 1.692 126 H HN -0.146 nan 8.280 nan 0.000 0.622 127 K N 0.776 120.916 120.400 -0.433 0.000 2.587 127 K HA 0.118 4.438 4.320 0.000 0.000 0.256 127 K C -1.738 174.756 176.600 -0.176 0.000 0.974 127 K CA -0.488 55.712 56.287 -0.144 0.000 0.855 127 K CB 1.680 34.202 32.500 0.037 0.000 1.292 127 K HN 0.455 nan 8.250 nan 0.000 0.444 128 W N 2.176 123.513 121.300 0.061 0.000 2.666 128 W HA 0.362 5.022 4.660 -0.000 0.000 0.334 128 W C -0.109 176.277 176.519 -0.222 0.000 1.051 128 W CA -0.489 56.838 57.345 -0.031 0.000 1.224 128 W CB 1.789 31.160 29.460 -0.149 0.000 1.405 128 W HN 0.607 nan 8.180 nan 0.000 0.513 129 H N 0.205 119.300 119.070 0.042 0.000 2.806 129 H HA 0.252 4.808 4.556 0.000 0.000 0.367 129 H C -0.948 174.209 175.328 -0.284 0.000 1.136 129 H CA -0.701 55.273 56.048 -0.124 0.000 1.178 129 H CB 2.202 31.893 29.762 -0.118 0.000 1.718 129 H HN 0.223 nan 8.280 nan 0.000 0.540 130 E N 1.666 121.570 120.200 -0.492 0.000 2.156 130 E HA 0.424 4.774 4.350 0.000 0.000 0.279 130 E C -0.797 175.450 176.600 -0.588 0.000 0.965 130 E CA -0.703 55.354 56.400 -0.572 0.000 0.789 130 E CB 1.687 30.975 29.700 -0.687 0.000 1.098 130 E HN 0.194 nan 8.360 nan 0.000 0.397 131 V N 5.150 124.884 119.914 -0.300 0.000 2.435 131 V HA 0.339 4.459 4.120 0.000 0.000 0.290 131 V C 0.029 176.026 176.094 -0.163 0.000 1.030 131 V CA -0.643 61.532 62.300 -0.208 0.000 0.881 131 V CB 1.338 33.089 31.823 -0.120 0.000 0.983 131 V HN 0.598 nan 8.190 nan 0.000 0.445 132 I N 5.858 126.364 120.570 -0.106 0.000 2.315 132 I HA 0.396 4.566 4.170 0.000 0.000 0.291 132 I C -0.604 175.466 176.117 -0.078 0.000 1.006 132 I CA -0.117 61.153 61.300 -0.050 0.000 1.265 132 I CB 1.100 39.127 38.000 0.045 0.000 1.387 132 I HN 0.374 nan 8.210 nan 0.000 0.475 133 L N 7.236 128.381 121.223 -0.131 0.000 2.303 133 L HA 0.616 4.956 4.340 0.000 0.000 0.266 133 L C -0.498 176.280 176.870 -0.154 0.000 1.011 133 L CA -0.620 54.126 54.840 -0.158 0.000 0.818 133 L CB 1.721 43.633 42.059 -0.246 0.000 1.326 133 L HN 0.317 nan 8.230 nan 0.000 0.435 134 I N 0.503 120.982 120.570 -0.152 0.000 2.569 134 I HA 0.216 4.386 4.170 0.000 0.000 0.290 134 I C -0.925 175.114 176.117 -0.130 0.000 1.088 134 I CA -0.463 60.741 61.300 -0.159 0.000 1.047 134 I CB 1.894 39.767 38.000 -0.211 0.000 1.237 134 I HN 0.559 nan 8.210 nan 0.000 0.421 135 D N 8.692 129.027 120.400 -0.108 0.000 2.374 135 D HA 0.181 4.821 4.640 0.000 0.000 0.240 135 D C -1.537 174.734 176.300 -0.048 0.000 1.229 135 D CA -1.674 52.297 54.000 -0.049 0.000 0.895 135 D CB 1.480 42.279 40.800 -0.003 0.000 1.046 135 D HN 0.248 nan 8.370 nan 0.000 0.498 136 P HA -0.021 nan 4.420 nan 0.000 0.239 136 P C 0.110 177.391 177.300 -0.032 0.000 1.184 136 P CA 0.512 63.567 63.100 -0.074 0.000 0.760 136 P CB 0.634 32.291 31.700 -0.070 0.000 0.884 137 D N -2.327 118.073 120.400 -0.000 0.000 2.398 137 D HA 0.004 4.644 4.640 0.000 0.000 0.210 137 D C 0.387 176.693 176.300 0.009 0.000 1.094 137 D CA 0.102 54.103 54.000 0.002 0.000 0.839 137 D CB 0.052 40.854 40.800 0.003 0.000 0.963 137 D HN 0.276 nan 8.370 nan 0.000 0.506 138 H N 2.748 121.789 119.070 -0.047 0.000 2.604 138 H HA 0.185 4.741 4.556 0.000 0.000 0.306 138 H C -2.267 173.032 175.328 -0.048 0.000 1.075 138 H CA -1.727 54.295 56.048 -0.043 0.000 1.357 138 H CB 1.382 31.115 29.762 -0.048 0.000 1.426 138 H HN -0.088 nan 8.280 nan 0.000 0.470 139 P HA 0.022 nan 4.420 nan 0.000 0.271 139 P C 0.330 177.752 177.300 0.203 0.000 1.238 139 P CA 1.335 64.451 63.100 0.026 0.000 0.794 139 P CB 1.012 32.677 31.700 -0.058 0.000 0.959 140 A N 0.267 123.145 122.820 0.097 0.000 3.708 140 A HA -0.193 4.127 4.320 0.000 0.000 0.244 140 A C 1.214 178.804 177.584 0.011 0.000 0.973 140 A CA 1.129 53.210 52.037 0.073 0.000 1.599 140 A CB -2.589 16.489 19.000 0.129 0.000 0.936 140 A HN 0.473 nan 8.150 nan 0.000 0.804 141 I N -1.740 118.841 120.570 0.019 0.000 4.197 141 I HA 0.054 4.224 4.170 0.000 0.000 0.307 141 I C 2.023 178.108 176.117 -0.054 0.000 1.236 141 I CA 0.717 61.986 61.300 -0.052 0.000 1.321 141 I CB -0.056 37.901 38.000 -0.072 0.000 1.309 141 I HN 0.266 nan 8.210 nan 0.000 0.450 142 K N 0.737 121.125 120.400 -0.020 0.000 2.148 142 K HA -0.026 4.294 4.320 0.000 0.000 0.204 142 K C 1.730 178.319 176.600 -0.018 0.000 1.050 142 K CA 1.351 57.622 56.287 -0.027 0.000 0.942 142 K CB 0.032 32.523 32.500 -0.016 0.000 0.724 142 K HN 0.131 nan 8.250 nan 0.000 0.446 143 S N 0.598 116.293 115.700 -0.009 0.000 2.548 143 S HA -0.014 4.456 4.470 0.000 0.000 0.215 143 S C 0.204 174.800 174.600 -0.006 0.000 0.976 143 S CA -0.171 58.027 58.200 -0.004 0.000 0.908 143 S CB 0.092 63.293 63.200 0.002 0.000 0.781 143 S HN 0.243 nan 8.310 nan 0.000 0.519 144 D N 2.342 122.730 120.400 -0.019 0.000 2.343 144 D HA 0.032 4.672 4.640 0.000 0.000 0.255 144 D C -0.032 176.268 176.300 0.000 0.000 1.187 144 D CA 0.024 54.012 54.000 -0.020 0.000 0.875 144 D CB 0.668 41.440 40.800 -0.047 0.000 1.136 144 D HN -0.004 nan 8.370 nan 0.000 0.469 145 D N 2.754 123.164 120.400 0.017 0.000 2.378 145 D HA -0.078 4.562 4.640 0.000 0.000 0.227 145 D C 0.843 177.188 176.300 0.074 0.000 1.012 145 D CA 0.751 54.776 54.000 0.041 0.000 0.905 145 D CB 0.519 41.338 40.800 0.032 0.000 0.895 145 D HN 0.615 nan 8.370 nan 0.000 0.532 146 Q N -0.814 119.029 119.800 0.071 0.000 2.189 146 Q HA 0.256 4.596 4.340 0.000 0.000 0.223 146 Q C 1.494 177.614 176.000 0.200 0.000 0.828 146 Q CA 0.062 55.941 55.803 0.126 0.000 0.967 146 Q CB 1.446 30.228 28.738 0.073 0.000 1.139 146 Q HN 0.186 nan 8.270 nan 0.000 0.497 147 L N -0.714 120.534 121.223 0.042 0.000 3.227 147 L HA 0.107 4.447 4.340 0.000 0.000 0.287 147 L C 1.874 178.455 176.870 -0.483 0.000 1.161 147 L CA 0.335 55.031 54.840 -0.241 0.000 1.048 147 L CB 0.401 42.326 42.059 -0.224 0.000 1.541 147 L HN 0.071 nan 8.230 nan 0.000 0.590 148 S N 0.878 116.472 115.700 -0.178 0.000 2.462 148 S HA -0.209 4.261 4.470 0.000 0.000 0.243 148 S C 1.738 176.261 174.600 -0.129 0.000 1.003 148 S CA 1.104 59.221 58.200 -0.139 0.000 0.970 148 S CB -0.717 62.470 63.200 -0.022 0.000 0.762 148 S HN 0.693 nan 8.310 nan 0.000 0.510 149 W N 0.952 122.234 121.300 -0.030 0.000 2.392 149 W HA 0.104 4.764 4.660 0.000 0.000 0.279 149 W C 1.680 178.165 176.519 -0.056 0.000 1.225 149 W CA 0.185 57.517 57.345 -0.022 0.000 1.233 149 W CB -0.755 28.686 29.460 -0.031 0.000 1.122 149 W HN 0.357 nan 8.180 nan 0.000 0.561 150 I N 1.580 121.520 120.570 -1.050 0.000 3.111 150 I HA -0.172 3.998 4.170 0.000 0.000 0.272 150 I C 2.089 177.984 176.117 -0.371 0.000 1.268 150 I CA 0.838 61.504 61.300 -1.057 0.000 1.467 150 I CB -0.020 37.063 38.000 -1.527 0.000 1.087 150 I HN -0.192 nan 8.210 nan 0.000 0.467 151 S N 0.813 116.364 115.700 -0.248 0.000 2.453 151 S HA 0.056 4.526 4.470 0.000 0.000 0.231 151 S C 0.731 175.332 174.600 0.002 0.000 1.005 151 S CA 0.118 58.257 58.200 -0.103 0.000 0.949 151 S CB -0.170 62.980 63.200 -0.084 0.000 0.774 151 S HN 0.316 nan 8.310 nan 0.000 0.510 152 R N 1.740 122.283 120.500 0.071 0.000 2.638 152 R HA 0.036 4.376 4.340 0.000 0.000 0.268 152 R C 1.297 177.673 176.300 0.125 0.000 1.006 152 R CA 0.277 56.454 56.100 0.129 0.000 1.088 152 R CB -0.553 29.882 30.300 0.225 0.000 0.950 152 R HN 0.115 nan 8.270 nan 0.000 0.419 153 T N 2.673 117.276 114.554 0.082 0.000 2.788 153 T HA -0.127 4.223 4.350 0.000 0.000 0.268 153 T C 1.619 176.356 174.700 0.061 0.000 1.044 153 T CA 1.344 63.482 62.100 0.063 0.000 1.139 153 T CB -0.022 68.870 68.868 0.040 0.000 0.867 153 T HN 0.471 nan 8.240 nan 0.000 0.454 154 R N 0.263 120.790 120.500 0.045 0.000 2.355 154 R HA -0.049 4.291 4.340 0.000 0.000 0.219 154 R C 1.508 177.740 176.300 -0.113 0.000 1.107 154 R CA 0.755 56.836 56.100 -0.032 0.000 1.021 154 R CB -0.130 30.132 30.300 -0.063 0.000 0.852 154 R HN 0.467 nan 8.270 nan 0.000 0.475 155 H N -0.063 119.057 119.070 0.083 0.000 2.594 155 H HA 0.181 4.737 4.556 0.000 0.000 0.279 155 H C -0.033 175.338 175.328 0.072 0.000 1.042 155 H CA -0.123 55.983 56.048 0.096 0.000 1.177 155 H CB 0.399 30.236 29.762 0.125 0.000 1.524 155 H HN -0.008 nan 8.280 nan 0.000 0.537 156 R N 1.235 121.817 120.500 0.137 0.000 2.473 156 R HA -0.003 4.337 4.340 0.000 0.000 0.315 156 R C 0.406 176.794 176.300 0.147 0.000 0.972 156 R CA 0.102 56.275 56.100 0.120 0.000 1.047 156 R CB 0.152 30.503 30.300 0.085 0.000 0.932 156 R HN 0.278 nan 8.270 nan 0.000 0.411 157 L N 2.770 124.101 121.223 0.180 0.000 3.533 157 L HA -0.318 4.022 4.340 0.000 0.000 0.477 157 L C 1.364 178.335 176.870 0.169 0.000 1.306 157 L CA 0.290 55.289 54.840 0.264 0.000 0.850 157 L CB -1.270 41.048 42.059 0.432 0.000 1.654 157 L HN 0.761 nan 8.230 nan 0.000 0.863 158 R N -0.254 120.317 120.500 0.118 0.000 2.096 158 R HA -0.211 4.129 4.340 0.000 0.000 0.240 158 R C 2.108 178.404 176.300 -0.008 0.000 1.139 158 R CA 2.103 58.273 56.100 0.116 0.000 0.952 158 R CB -0.748 29.674 30.300 0.202 0.000 0.854 158 R HN 0.754 nan 8.270 nan 0.000 0.436 159 T N 0.389 114.834 114.554 -0.182 0.000 2.635 159 T HA -0.177 4.173 4.350 0.000 0.000 0.267 159 T C 1.780 176.307 174.700 -0.287 0.000 1.040 159 T CA 1.534 63.437 62.100 -0.327 0.000 1.156 159 T CB -0.770 67.730 68.868 -0.614 0.000 0.863 159 T HN 0.208 nan 8.240 nan 0.000 0.430 160 F N 1.898 121.866 119.950 0.029 0.000 2.449 160 F HA 0.092 4.619 4.527 0.000 0.000 0.299 160 F C 2.535 178.345 175.800 0.017 0.000 1.092 160 F CA 0.498 58.509 58.000 0.019 0.000 1.446 160 F CB -0.458 38.553 39.000 0.017 0.000 1.084 160 F HN 0.038 nan 8.300 nan 0.000 0.567 161 R N -0.241 120.335 120.500 0.127 0.000 2.472 161 R HA 0.253 4.593 4.340 0.000 0.000 0.279 161 R C 1.351 177.678 176.300 0.045 0.000 0.953 161 R CA 0.458 56.610 56.100 0.086 0.000 1.088 161 R CB 0.537 30.885 30.300 0.079 0.000 1.197 161 R HN 0.252 nan 8.270 nan 0.000 0.536 162 G N 1.501 110.316 108.800 0.024 0.000 2.168 162 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 162 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 162 G C 0.589 175.499 174.900 0.017 0.000 0.997 162 G CA 0.079 45.184 45.100 0.009 0.000 0.708 162 G HN 0.315 nan 8.290 nan 0.000 0.520 163 L N 0.352 121.597 121.223 0.036 0.000 2.627 163 L HA 0.141 4.481 4.340 0.000 0.000 0.233 163 L C 1.850 178.764 176.870 0.074 0.000 1.144 163 L CA 0.456 55.335 54.840 0.065 0.000 0.892 163 L CB -0.319 41.806 42.059 0.111 0.000 1.039 163 L HN 0.288 nan 8.230 nan 0.000 0.442 164 T N -0.690 113.886 114.554 0.037 0.000 2.732 164 T HA 0.061 4.411 4.350 0.000 0.000 0.287 164 T C 1.494 176.205 174.700 0.018 0.000 0.993 164 T CA 0.366 62.482 62.100 0.027 0.000 0.966 164 T CB 1.343 70.201 68.868 -0.018 0.000 1.047 164 T HN 0.373 nan 8.240 nan 0.000 0.527 165 S N 1.425 117.135 115.700 0.016 0.000 2.380 165 S HA -0.142 4.328 4.470 0.000 0.000 0.217 165 S C 2.299 176.901 174.600 0.004 0.000 1.036 165 S CA 1.098 59.306 58.200 0.012 0.000 1.050 165 S CB -1.138 62.075 63.200 0.022 0.000 1.016 165 S HN 0.791 nan 8.310 nan 0.000 0.419 166 A N 1.668 124.486 122.820 -0.002 0.000 2.121 166 A HA 0.306 4.626 4.320 0.000 0.000 0.218 166 A C 2.218 179.794 177.584 -0.013 0.000 1.154 166 A CA 1.289 53.321 52.037 -0.007 0.000 0.679 166 A CB -1.536 17.451 19.000 -0.022 0.000 0.795 166 A HN 0.676 nan 8.150 nan 0.000 0.458 167 G N -0.143 108.648 108.800 -0.015 0.000 2.404 167 G HA2 -0.204 3.756 3.960 0.000 0.000 0.215 167 G HA3 -0.204 3.756 3.960 0.000 0.000 0.215 167 G C 1.758 176.656 174.900 -0.004 0.000 1.174 167 G CA 0.818 45.910 45.100 -0.013 0.000 0.780 167 G HN 0.550 nan 8.290 nan 0.000 0.537 168 R N 0.009 120.509 120.500 0.000 0.000 2.115 168 R HA 0.085 4.425 4.340 0.000 0.000 0.226 168 R C 2.840 179.140 176.300 -0.000 0.000 1.100 168 R CA 0.787 56.887 56.100 0.000 0.000 0.980 168 R CB -0.130 30.169 30.300 -0.001 0.000 0.875 168 R HN 0.300 nan 8.270 nan 0.000 0.445 169 R N -0.163 120.337 120.500 0.001 0.000 2.062 169 R HA -0.104 4.236 4.340 0.000 0.000 0.229 169 R C 2.544 178.846 176.300 0.003 0.000 1.128 169 R CA 1.392 57.494 56.100 0.003 0.000 0.960 169 R CB -0.981 29.323 30.300 0.007 0.000 0.855 169 R HN 0.270 nan 8.270 nan 0.000 0.432 170 C N 1.644 120.945 119.300 0.001 0.000 2.403 170 C HA -0.074 4.386 4.460 0.000 0.000 0.277 170 C C 2.290 177.281 174.990 0.001 0.000 1.248 170 C CA 0.780 59.798 59.018 0.000 0.000 1.762 170 C CB -0.878 26.858 27.740 -0.006 0.000 2.014 170 C HN 0.354 nan 8.230 nan 0.000 0.486 171 R N 0.133 120.634 120.500 0.001 0.000 2.328 171 R HA 0.128 4.468 4.340 0.000 0.000 0.200 171 R C 1.669 177.970 176.300 0.002 0.000 0.983 171 R CA 0.720 56.821 56.100 0.002 0.000 1.062 171 R CB -0.557 29.745 30.300 0.003 0.000 0.956 171 R HN 0.772 nan 8.270 nan 0.000 0.479 172 G N 0.974 109.775 108.800 0.002 0.000 2.168 172 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 172 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 172 G C 0.524 175.424 174.900 0.001 0.000 0.997 172 G CA 0.017 45.119 45.100 0.002 0.000 0.708 172 G HN 0.362 nan 8.290 nan 0.000 0.520 173 L N -0.690 120.533 121.223 -0.000 0.000 2.612 173 L HA 0.204 4.544 4.340 0.000 0.000 0.230 173 L C 2.782 179.649 176.870 -0.004 0.000 1.140 173 L CA 0.100 54.938 54.840 -0.003 0.000 0.896 173 L CB -0.228 41.829 42.059 -0.004 0.000 1.065 173 L HN 0.262 nan 8.230 nan 0.000 0.447 174 R N 0.561 121.060 120.500 -0.002 0.000 2.096 174 R HA -0.067 4.273 4.340 0.000 0.000 0.229 174 R C 1.264 177.562 176.300 -0.003 0.000 1.134 174 R CA 1.101 57.200 56.100 -0.002 0.000 0.917 174 R CB -0.765 29.536 30.300 0.001 0.000 0.832 174 R HN 0.356 nan 8.270 nan 0.000 0.430 175 G N 0.357 109.156 108.800 -0.001 0.000 2.432 175 G HA2 -0.057 3.903 3.960 0.000 0.000 0.239 175 G HA3 -0.057 3.903 3.960 0.000 0.000 0.239 175 G C 0.084 174.982 174.900 -0.004 0.000 1.291 175 G CA -0.297 44.801 45.100 -0.002 0.000 0.863 175 G HN 0.386 nan 8.290 nan 0.000 0.560 176 Q N 1.359 121.156 119.800 -0.004 0.000 2.384 176 Q HA 0.154 4.494 4.340 0.000 0.000 0.207 176 Q C 1.598 177.595 176.000 -0.004 0.000 0.904 176 Q CA 0.438 56.238 55.803 -0.005 0.000 0.933 176 Q CB 0.844 29.578 28.738 -0.007 0.000 1.077 176 Q HN 0.644 nan 8.270 nan 0.000 0.522 177 G N 0.770 109.568 108.800 -0.003 0.000 3.414 177 G HA2 0.120 4.080 3.960 0.000 0.000 0.189 177 G HA3 0.120 4.080 3.960 0.000 0.000 0.189 177 G C -0.702 174.197 174.900 -0.002 0.000 1.329 177 G CA -0.554 44.544 45.100 -0.002 0.000 0.851 177 G HN -0.051 nan 8.290 nan 0.000 0.671 178 K N 0.832 121.231 120.400 -0.001 0.000 2.491 178 K HA 0.288 4.608 4.320 0.000 0.000 0.279 178 K C 1.031 177.631 176.600 0.000 0.000 1.026 178 K CA 1.294 57.581 56.287 -0.000 0.000 1.070 178 K CB -0.070 32.430 32.500 -0.000 0.000 0.887 178 K HN 1.123 nan 8.250 nan 0.000 0.481 179 G N 2.082 110.882 108.800 0.000 0.000 2.259 179 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 179 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 179 G C 0.362 175.262 174.900 0.000 0.000 1.001 179 G CA 0.311 45.412 45.100 0.001 0.000 0.627 179 G HN 0.745 nan 8.290 nan 0.000 0.501 180 S N 0.483 116.183 115.700 -0.000 0.000 2.618 180 S HA 0.462 4.932 4.470 0.000 0.000 0.242 180 S C 1.242 175.841 174.600 -0.001 0.000 0.972 180 S CA 0.842 59.041 58.200 -0.001 0.000 1.004 180 S CB 0.702 63.901 63.200 -0.002 0.000 0.778 180 S HN 0.382 nan 8.310 nan 0.000 0.459 181 E N 2.697 122.896 120.200 -0.001 0.000 2.031 181 E HA -0.043 4.307 4.350 0.000 0.000 0.193 181 E C 1.663 178.263 176.600 -0.001 0.000 0.994 181 E CA 1.157 57.556 56.400 -0.001 0.000 0.800 181 E CB -0.036 29.664 29.700 -0.001 0.000 0.752 181 E HN 0.426 nan 8.360 nan 0.000 0.447 182 K N 0.216 120.616 120.400 -0.001 0.000 2.444 182 K HA 0.129 4.449 4.320 0.000 0.000 0.193 182 K C 1.667 178.267 176.600 0.000 0.000 1.024 182 K CA 0.168 56.454 56.287 -0.000 0.000 1.077 182 K CB 0.573 33.073 32.500 0.000 0.000 0.833 182 K HN 0.045 nan 8.250 nan 0.000 0.517 183 V N 0.913 120.827 119.914 -0.000 0.000 2.326 183 V HA -0.019 4.101 4.120 0.000 0.000 0.238 183 V C 1.316 177.409 176.094 -0.001 0.000 1.038 183 V CA 0.661 62.961 62.300 -0.000 0.000 1.032 183 V CB -0.075 31.748 31.823 -0.000 0.000 0.675 183 V HN 0.232 nan 8.190 nan 0.000 0.467 184 R N 1.636 122.135 120.500 -0.002 0.000 2.500 184 R HA 0.193 4.533 4.340 0.000 0.000 0.275 184 R C -1.621 174.677 176.300 -0.003 0.000 1.051 184 R CA -1.308 54.790 56.100 -0.003 0.000 1.088 184 R CB 1.223 31.520 30.300 -0.004 0.000 1.063 184 R HN 0.152 nan 8.270 nan 0.000 0.511 185 P HA -0.023 nan 4.420 nan 0.000 0.229 185 P C -0.531 176.767 177.300 -0.003 0.000 1.160 185 P CA 0.684 63.781 63.100 -0.004 0.000 0.777 185 P CB 0.396 32.093 31.700 -0.005 0.000 0.814 186 S N -2.346 113.353 115.700 -0.002 0.000 2.567 186 S HA 0.306 4.776 4.470 0.000 0.000 0.270 186 S C 0.486 175.087 174.600 0.001 0.000 1.152 186 S CA -0.854 57.346 58.200 0.000 0.000 0.835 186 S CB 0.518 63.718 63.200 0.001 0.000 1.115 186 S HN -0.143 nan 8.310 nan 0.000 0.459 187 L N 1.584 122.809 121.223 0.003 0.000 1.988 187 L HA 0.092 4.432 4.340 0.000 0.000 0.207 187 L C 2.998 179.870 176.870 0.003 0.000 1.071 187 L CA 1.554 56.396 54.840 0.003 0.000 0.744 187 L CB -0.498 41.564 42.059 0.005 0.000 0.893 187 L HN 0.882 nan 8.230 nan 0.000 0.433 188 R N -0.207 120.295 120.500 0.004 0.000 2.133 188 R HA -0.212 4.128 4.340 0.000 0.000 0.247 188 R C 2.256 178.557 176.300 0.002 0.000 1.151 188 R CA 1.881 57.983 56.100 0.004 0.000 0.971 188 R CB -0.398 29.905 30.300 0.005 0.000 0.866 188 R HN 0.251 nan 8.270 nan 0.000 0.447 189 V N 1.484 121.399 119.914 0.002 0.000 2.626 189 V HA -0.122 3.998 4.120 0.000 0.000 0.252 189 V C 0.812 176.906 176.094 0.000 0.000 1.067 189 V CA 1.606 63.906 62.300 0.000 0.000 1.081 189 V CB -0.329 31.493 31.823 -0.000 0.000 0.686 189 V HN 0.389 nan 8.190 nan 0.000 0.468 190 N N 0.684 119.384 118.700 0.000 0.000 2.362 190 N HA 0.138 4.878 4.740 0.000 0.000 0.211 190 N C 1.308 176.818 175.510 0.000 0.000 1.170 190 N CA 0.870 53.920 53.050 -0.000 0.000 0.828 190 N CB 0.242 38.730 38.487 -0.000 0.000 1.034 190 N HN 0.627 nan 8.380 nan 0.000 0.475 191 G N 1.024 109.824 108.800 0.000 0.000 2.203 191 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 191 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 191 G C 0.452 175.352 174.900 0.000 0.000 1.012 191 G CA 0.599 45.699 45.100 0.000 0.000 0.749 191 G HN 0.822 nan 8.290 nan 0.000 0.512 192 A N -1.727 121.094 122.820 0.001 0.000 2.578 192 A HA -0.121 4.199 4.320 0.000 0.000 0.298 192 A C 1.122 178.707 177.584 0.001 0.000 1.472 192 A CA 2.218 54.256 52.037 0.002 0.000 0.734 192 A CB -1.585 17.416 19.000 0.002 0.000 1.091 192 A HN 1.189 nan 8.150 nan 0.000 0.426 193 K N -0.920 119.481 120.400 0.001 0.000 2.413 193 K HA 0.511 4.831 4.320 0.000 0.000 0.204 193 K C 0.642 177.243 176.600 0.001 0.000 1.041 193 K CA 0.676 56.963 56.287 0.000 0.000 1.082 193 K CB 0.925 33.425 32.500 -0.000 0.000 0.871 193 K HN 1.031 nan 8.250 nan 0.000 0.535 194 A N 0.000 122.821 122.820 0.001 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.038 52.037 0.002 0.000 0.836 194 A CB 0.000 19.001 19.000 0.002 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486