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 1kqs_1_L 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 0.000 177.615 177.584 0.052 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 R N 0.725 121.264 120.500 0.065 0.000 2.640 2 R HA 0.333 4.673 4.340 0.000 0.000 0.270 2 R C 0.803 177.180 176.300 0.128 0.000 1.024 2 R CA 0.827 56.970 56.100 0.072 0.000 1.085 2 R CB 0.370 30.701 30.300 0.051 0.000 0.963 2 R HN 0.911 nan 8.270 nan 0.000 0.426 3 S N 1.347 117.120 115.700 0.122 0.000 2.652 3 S HA 0.275 4.745 4.470 0.000 0.000 0.270 3 S C 1.190 175.898 174.600 0.179 0.000 1.243 3 S CA -0.325 57.950 58.200 0.126 0.000 0.999 3 S CB 1.829 65.145 63.200 0.193 0.000 0.973 3 S HN 0.665 nan 8.310 nan 0.000 0.544 4 A N 1.136 123.951 122.820 -0.008 0.000 1.933 4 A HA 0.030 4.350 4.320 0.000 0.000 0.218 4 A C 1.778 179.429 177.584 0.112 0.000 1.175 4 A CA 1.253 53.285 52.037 -0.009 0.000 0.628 4 A CB -1.416 17.425 19.000 -0.265 0.000 0.814 4 A HN 0.933 nan 8.150 nan 0.000 0.444 5 Y N 1.319 121.708 120.300 0.149 0.000 2.081 5 Y HA -0.305 4.245 4.550 0.000 0.000 0.280 5 Y C 3.128 179.091 175.900 0.104 0.000 1.163 5 Y CA 1.703 59.863 58.100 0.101 0.000 1.135 5 Y CB -0.566 37.925 38.460 0.052 0.000 0.970 5 Y HN 0.502 nan 8.280 nan 0.000 0.498 6 S N -0.379 115.459 115.700 0.228 0.000 2.444 6 S HA -0.323 4.147 4.470 0.000 0.000 0.244 6 S C 1.534 176.102 174.600 -0.054 0.000 1.025 6 S CA 1.797 60.020 58.200 0.037 0.000 0.995 6 S CB -1.123 62.027 63.200 -0.083 0.000 0.781 6 S HN 0.522 nan 8.310 nan 0.000 0.496 7 Y N 1.452 121.793 120.300 0.069 0.000 2.243 7 Y HA 0.242 4.792 4.550 0.000 0.000 0.293 7 Y C 2.404 178.358 175.900 0.090 0.000 1.124 7 Y CA 0.637 58.771 58.100 0.057 0.000 1.159 7 Y CB -0.438 38.040 38.460 0.029 0.000 1.008 7 Y HN 0.229 nan 8.280 nan 0.000 0.527 8 I N -0.190 120.542 120.570 0.270 0.000 2.208 8 I HA -0.344 3.826 4.170 0.000 0.000 0.245 8 I C 2.612 178.894 176.117 0.275 0.000 1.097 8 I CA 1.545 63.002 61.300 0.262 0.000 1.363 8 I CB -0.395 37.734 38.000 0.214 0.000 1.051 8 I HN 0.141 nan 8.210 nan 0.000 0.413 9 R N 1.031 121.634 120.500 0.172 0.000 2.062 9 R HA -0.224 4.116 4.340 0.000 0.000 0.231 9 R C 2.324 178.703 176.300 0.133 0.000 1.136 9 R CA 1.746 57.924 56.100 0.130 0.000 0.948 9 R CB -0.149 30.185 30.300 0.057 0.000 0.845 9 R HN 0.124 nan 8.270 nan 0.000 0.430 10 E N 0.378 120.617 120.200 0.064 0.000 2.114 10 E HA -0.207 4.143 4.350 0.000 0.000 0.199 10 E C 1.653 178.284 176.600 0.052 0.000 1.008 10 E CA 1.932 58.345 56.400 0.023 0.000 0.810 10 E CB -0.296 29.371 29.700 -0.054 0.000 0.739 10 E HN 0.471 nan 8.360 nan 0.000 0.456 11 A N -0.591 122.280 122.820 0.084 0.000 1.877 11 A HA -0.159 4.161 4.320 0.000 0.000 0.216 11 A C 1.973 179.515 177.584 -0.070 0.000 1.186 11 A CA 1.457 53.499 52.037 0.009 0.000 0.620 11 A CB -1.207 17.805 19.000 0.021 0.000 0.822 11 A HN 0.493 nan 8.150 nan 0.000 0.443 12 W N 0.429 121.735 121.300 0.010 0.000 2.961 12 W HA 0.070 4.730 4.660 -0.000 0.000 0.240 12 W C 1.967 178.492 176.519 0.012 0.000 1.305 12 W CA 0.944 58.297 57.345 0.012 0.000 1.465 12 W CB 0.110 29.574 29.460 0.005 0.000 1.135 12 W HN 0.305 nan 8.180 nan 0.000 0.688 13 K N 0.132 120.614 120.400 0.137 0.000 2.155 13 K HA -0.014 4.306 4.320 0.000 0.000 0.203 13 K C 0.544 177.169 176.600 0.042 0.000 1.052 13 K CA 0.873 57.214 56.287 0.091 0.000 0.948 13 K CB -0.010 32.521 32.500 0.052 0.000 0.728 13 K HN 0.047 nan 8.250 nan 0.000 0.448 14 R N 0.818 121.309 120.500 -0.016 0.000 2.644 14 R HA 0.137 4.477 4.340 0.000 0.000 0.271 14 R C -2.327 173.892 176.300 -0.135 0.000 1.687 14 R CA -1.071 54.999 56.100 -0.049 0.000 1.655 14 R CB 1.010 31.285 30.300 -0.042 0.000 1.285 14 R HN -0.007 nan 8.270 nan 0.000 0.643 15 P HA -0.131 nan 4.420 nan 0.000 0.236 15 P C 0.075 177.233 177.300 -0.237 0.000 1.172 15 P CA 0.946 63.828 63.100 -0.364 0.000 0.759 15 P CB 0.306 31.772 31.700 -0.390 0.000 0.843 16 K N -0.678 119.640 120.400 -0.136 0.000 2.387 16 K HA 0.153 4.473 4.320 0.000 0.000 0.203 16 K C 0.501 177.045 176.600 -0.094 0.000 1.030 16 K CA -0.034 56.197 56.287 -0.092 0.000 1.099 16 K CB 0.698 33.172 32.500 -0.042 0.000 0.863 16 K HN 0.192 nan 8.250 nan 0.000 0.529 17 E N 0.024 120.155 120.200 -0.115 0.000 2.299 17 E HA 0.354 4.704 4.350 0.000 0.000 0.260 17 E C 0.620 177.150 176.600 -0.117 0.000 0.944 17 E CA -0.452 55.890 56.400 -0.098 0.000 0.815 17 E CB 1.271 30.925 29.700 -0.077 0.000 1.252 17 E HN 0.153 nan 8.360 nan 0.000 0.418 18 G N 1.230 109.973 108.800 -0.096 0.000 2.578 18 G HA2 -0.402 3.558 3.960 0.000 0.000 0.313 18 G HA3 -0.402 3.558 3.960 0.000 0.000 0.313 18 G C 0.844 175.673 174.900 -0.119 0.000 1.324 18 G CA 0.979 46.022 45.100 -0.094 0.000 0.955 18 G HN 0.580 nan 8.290 nan 0.000 0.541 19 Q N -0.827 118.908 119.800 -0.108 0.000 2.061 19 Q HA -0.055 4.285 4.340 0.000 0.000 0.204 19 Q C 2.810 178.711 176.000 -0.164 0.000 0.984 19 Q CA 1.557 57.287 55.803 -0.121 0.000 0.846 19 Q CB -0.075 28.613 28.738 -0.084 0.000 0.902 19 Q HN 0.592 nan 8.270 nan 0.000 0.421 20 I N 0.624 121.081 120.570 -0.188 0.000 2.315 20 I HA -0.319 3.851 4.170 0.000 0.000 0.251 20 I C 2.120 178.069 176.117 -0.279 0.000 1.125 20 I CA 1.030 62.166 61.300 -0.272 0.000 1.392 20 I CB -0.150 37.577 38.000 -0.456 0.000 1.065 20 I HN 0.177 nan 8.210 nan 0.000 0.424 21 A N 0.257 122.939 122.820 -0.230 0.000 1.883 21 A HA -0.322 3.998 4.320 0.000 0.000 0.217 21 A C 2.264 179.752 177.584 -0.159 0.000 1.186 21 A CA 2.176 54.104 52.037 -0.182 0.000 0.624 21 A CB -0.775 18.136 19.000 -0.148 0.000 0.822 21 A HN 0.616 nan 8.150 nan 0.000 0.444 22 E N -0.393 119.683 120.200 -0.206 0.000 2.106 22 E HA -0.109 4.241 4.350 0.000 0.000 0.192 22 E C 1.955 178.298 176.600 -0.428 0.000 0.984 22 E CA 0.737 56.966 56.400 -0.284 0.000 0.806 22 E CB -0.185 29.314 29.700 -0.334 0.000 0.750 22 E HN 0.626 nan 8.360 nan 0.000 0.458 23 L N 0.093 121.110 121.223 -0.344 0.000 2.012 23 L HA -0.234 4.106 4.340 0.000 0.000 0.210 23 L C 2.620 179.347 176.870 -0.238 0.000 1.073 23 L CA 0.900 55.569 54.840 -0.285 0.000 0.748 23 L CB -0.412 41.547 42.059 -0.166 0.000 0.891 23 L HN 0.333 nan 8.230 nan 0.000 0.431 24 M N -1.292 118.170 119.600 -0.230 0.000 2.065 24 M HA -0.281 4.199 4.480 0.000 0.000 0.259 24 M C 2.118 178.291 176.300 -0.212 0.000 1.069 24 M CA 1.807 56.944 55.300 -0.271 0.000 1.110 24 M CB -1.543 30.944 32.600 -0.189 0.000 1.328 24 M HN 0.408 nan 8.290 nan 0.000 0.405 25 W N 0.877 122.037 121.300 -0.234 0.000 2.325 25 W HA -0.223 4.437 4.660 -0.000 0.000 0.299 25 W C 2.339 178.819 176.519 -0.066 0.000 1.215 25 W CA 2.146 59.412 57.345 -0.132 0.000 1.244 25 W CB -0.545 28.858 29.460 -0.094 0.000 1.140 25 W HN 0.412 nan 8.180 nan 0.000 0.523 26 H N -0.985 118.055 119.070 -0.050 0.000 2.260 26 H HA -0.074 4.483 4.556 0.000 0.000 0.304 26 H C 2.413 177.495 175.328 -0.410 0.000 1.059 26 H CA 1.411 57.346 56.048 -0.189 0.000 1.305 26 H CB -0.271 29.456 29.762 -0.058 0.000 1.388 26 H HN -0.029 nan 8.280 nan 0.000 0.496 27 R N 0.623 120.910 120.500 -0.355 0.000 2.115 27 R HA -0.198 4.142 4.340 0.000 0.000 0.239 27 R C 2.532 178.175 176.300 -1.096 0.000 1.133 27 R CA 2.016 57.638 56.100 -0.797 0.000 0.935 27 R CB -0.345 29.237 30.300 -1.197 0.000 0.853 27 R HN 0.333 nan 8.270 nan 0.000 0.433 28 M N 0.585 119.539 119.600 -1.076 0.000 2.192 28 M HA -0.303 4.177 4.480 0.000 0.000 0.259 28 M C 2.271 178.310 176.300 -0.436 0.000 1.071 28 M CA 1.723 56.532 55.300 -0.819 0.000 1.082 28 M CB -0.403 31.894 32.600 -0.504 0.000 1.373 28 M HN 0.286 nan 8.290 nan 0.000 0.408 29 Q N -0.027 119.516 119.800 -0.428 0.000 2.084 29 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 29 Q C 1.808 177.703 176.000 -0.175 0.000 0.978 29 Q CA 1.458 57.083 55.803 -0.296 0.000 0.844 29 Q CB -0.078 28.433 28.738 -0.379 0.000 0.898 29 Q HN 0.620 nan 8.270 nan 0.000 0.426 30 E N -0.616 119.466 120.200 -0.196 0.000 2.112 30 E HA -0.139 4.211 4.350 0.000 0.000 0.190 30 E C 1.675 178.333 176.600 0.095 0.000 0.979 30 E CA 0.491 56.860 56.400 -0.052 0.000 0.814 30 E CB 0.032 29.706 29.700 -0.044 0.000 0.762 30 E HN 0.396 nan 8.360 nan 0.000 0.460 31 W N 1.416 122.584 121.300 -0.219 0.000 2.358 31 W HA -0.086 4.574 4.660 -0.000 0.000 0.303 31 W C 2.050 178.539 176.519 -0.050 0.000 1.208 31 W CA 0.669 57.863 57.345 -0.252 0.000 1.274 31 W CB -0.757 28.258 29.460 -0.742 0.000 1.138 31 W HN 0.030 nan 8.180 nan 0.000 0.515 32 R N 0.004 120.620 120.500 0.194 0.000 2.241 32 R HA -0.112 4.228 4.340 0.000 0.000 0.224 32 R C 1.286 177.692 176.300 0.178 0.000 1.101 32 R CA 1.121 57.340 56.100 0.198 0.000 0.995 32 R CB -0.364 30.032 30.300 0.160 0.000 0.870 32 R HN 0.133 nan 8.270 nan 0.000 0.463 33 N N 0.453 119.230 118.700 0.127 0.000 2.280 33 N HA 0.022 4.762 4.740 0.000 0.000 0.192 33 N C -0.261 175.312 175.510 0.104 0.000 1.109 33 N CA 0.351 53.460 53.050 0.099 0.000 0.855 33 N CB 0.530 39.051 38.487 0.056 0.000 0.974 33 N HN 0.341 nan 8.380 nan 0.000 0.482 34 E N 1.236 121.517 120.200 0.134 0.000 2.280 34 E HA 0.281 4.631 4.350 0.000 0.000 0.261 34 E C -1.887 174.785 176.600 0.121 0.000 1.088 34 E CA -1.590 54.878 56.400 0.112 0.000 0.915 34 E CB 0.679 30.439 29.700 0.100 0.000 1.141 34 E HN 0.088 nan 8.360 nan 0.000 0.433 35 P HA 0.046 nan 4.420 nan 0.000 0.293 35 P C -0.065 177.292 177.300 0.095 0.000 1.298 35 P CA -0.056 63.092 63.100 0.079 0.000 0.757 35 P CB 0.488 32.216 31.700 0.047 0.000 1.262 36 A N -0.305 122.557 122.820 0.070 0.000 1.872 36 A HA 0.063 4.383 4.320 0.000 0.000 0.214 36 A C 1.018 178.638 177.584 0.061 0.000 1.187 36 A CA 1.389 53.465 52.037 0.066 0.000 0.614 36 A CB -0.785 18.238 19.000 0.038 0.000 0.826 36 A HN 0.335 nan 8.150 nan 0.000 0.442 37 V N 0.489 120.431 119.914 0.046 0.000 2.380 37 V HA 0.440 4.560 4.120 0.000 0.000 0.286 37 V C -1.020 175.113 176.094 0.064 0.000 1.015 37 V CA -0.472 61.864 62.300 0.061 0.000 0.834 37 V CB 1.366 33.227 31.823 0.064 0.000 1.009 37 V HN 0.071 nan 8.190 nan 0.000 0.428 38 V N 5.819 125.766 119.914 0.056 0.000 2.444 38 V HA 0.478 4.598 4.120 0.000 0.000 0.294 38 V C 0.358 176.494 176.094 0.070 0.000 1.022 38 V CA -0.717 61.614 62.300 0.051 0.000 0.850 38 V CB 1.919 33.745 31.823 0.004 0.000 0.992 38 V HN 0.905 nan 8.190 nan 0.000 0.426 39 R N 6.048 126.632 120.500 0.140 0.000 2.491 39 R HA 0.500 4.840 4.340 0.000 0.000 0.283 39 R C -0.508 175.820 176.300 0.046 0.000 1.072 39 R CA -0.132 56.041 56.100 0.123 0.000 1.048 39 R CB 0.565 30.985 30.300 0.201 0.000 0.983 39 R HN 0.782 nan 8.270 nan 0.000 0.450 40 I N 0.282 120.857 120.570 0.007 0.000 2.608 40 I HA 0.319 4.489 4.170 0.000 0.000 0.295 40 I C 0.394 176.521 176.117 0.017 0.000 1.049 40 I CA -0.912 60.392 61.300 0.007 0.000 1.063 40 I CB 2.391 40.380 38.000 -0.019 0.000 1.248 40 I HN 0.685 nan 8.210 nan 0.000 0.424 41 E N 2.706 122.926 120.200 0.033 0.000 2.077 41 E HA -0.025 4.325 4.350 0.000 0.000 0.193 41 E C 0.057 176.690 176.600 0.055 0.000 0.989 41 E CA 1.141 57.567 56.400 0.044 0.000 0.800 41 E CB 0.353 30.080 29.700 0.046 0.000 0.746 41 E HN 0.460 nan 8.360 nan 0.000 0.452 42 R N 0.200 120.723 120.500 0.038 0.000 2.686 42 R HA 0.354 4.694 4.340 0.000 0.000 0.283 42 R C -2.711 173.565 176.300 -0.040 0.000 0.978 42 R CA -2.388 53.724 56.100 0.019 0.000 0.897 42 R CB 1.215 31.541 30.300 0.043 0.000 1.192 42 R HN -0.090 nan 8.270 nan 0.000 0.457 43 P HA 0.099 nan 4.420 nan 0.000 0.267 43 P C 0.428 177.691 177.300 -0.061 0.000 1.205 43 P CA 0.122 63.127 63.100 -0.157 0.000 0.765 43 P CB 0.625 32.065 31.700 -0.432 0.000 0.828 44 T N 2.325 116.895 114.554 0.026 0.000 2.867 44 T HA -0.085 4.265 4.350 0.000 0.000 0.268 44 T C 0.702 175.370 174.700 -0.053 0.000 1.057 44 T CA 1.258 63.399 62.100 0.068 0.000 1.136 44 T CB -0.182 68.800 68.868 0.190 0.000 0.874 44 T HN 0.367 nan 8.240 nan 0.000 0.466 45 R N 1.132 121.470 120.500 -0.269 0.000 2.505 45 R HA 0.402 4.742 4.340 0.000 0.000 0.284 45 R C 0.860 176.898 176.300 -0.438 0.000 1.324 45 R CA -0.232 55.567 56.100 -0.502 0.000 1.432 45 R CB 0.389 30.085 30.300 -1.006 0.000 1.107 45 R HN 0.207 nan 8.270 nan 0.000 0.587 46 L N 2.126 123.224 121.223 -0.208 0.000 1.990 46 L HA -0.303 4.037 4.340 0.000 0.000 0.213 46 L C 2.080 178.833 176.870 -0.195 0.000 1.072 46 L CA 2.097 56.844 54.840 -0.156 0.000 0.755 46 L CB -0.160 41.938 42.059 0.064 0.000 0.889 46 L HN 0.682 nan 8.230 nan 0.000 0.432 47 D N -0.730 119.596 120.400 -0.123 0.000 2.106 47 D HA -0.304 4.336 4.640 0.000 0.000 0.191 47 D C 2.079 178.223 176.300 -0.260 0.000 0.997 47 D CA 1.241 55.131 54.000 -0.184 0.000 0.834 47 D CB -0.573 40.204 40.800 -0.039 0.000 0.956 47 D HN 0.184 nan 8.370 nan 0.000 0.448 48 R N 1.239 121.530 120.500 -0.349 0.000 2.122 48 R HA -0.125 4.215 4.340 0.000 0.000 0.236 48 R C 2.585 178.672 176.300 -0.354 0.000 1.129 48 R CA 1.863 57.697 56.100 -0.443 0.000 0.925 48 R CB -1.333 28.438 30.300 -0.882 0.000 0.850 48 R HN 0.393 nan 8.270 nan 0.000 0.431 49 A N 1.224 123.787 122.820 -0.428 0.000 1.849 49 A HA -0.236 4.084 4.320 0.000 0.000 0.217 49 A C 2.319 179.909 177.584 0.010 0.000 1.202 49 A CA 2.065 54.010 52.037 -0.154 0.000 0.629 49 A CB -0.638 18.147 19.000 -0.358 0.000 0.834 49 A HN 0.387 nan 8.150 nan 0.000 0.447 50 R N -0.825 119.666 120.500 -0.014 0.000 2.103 50 R HA -0.147 4.193 4.340 0.000 0.000 0.242 50 R C 2.631 178.905 176.300 -0.043 0.000 1.142 50 R CA 1.582 57.693 56.100 0.018 0.000 0.960 50 R CB -0.594 29.616 30.300 -0.150 0.000 0.858 50 R HN 0.561 nan 8.270 nan 0.000 0.439 51 S N 0.674 116.314 115.700 -0.101 0.000 2.400 51 S HA -0.043 4.427 4.470 0.000 0.000 0.232 51 S C 1.798 176.384 174.600 -0.024 0.000 1.025 51 S CA 0.910 59.065 58.200 -0.076 0.000 0.993 51 S CB -0.010 63.130 63.200 -0.099 0.000 0.808 51 S HN 0.243 nan 8.310 nan 0.000 0.478 52 L N -0.411 120.814 121.223 0.003 0.000 2.418 52 L HA 0.245 4.585 4.340 0.000 0.000 0.218 52 L C 1.884 178.801 176.870 0.079 0.000 1.125 52 L CA 0.812 55.682 54.840 0.051 0.000 0.835 52 L CB -0.209 41.906 42.059 0.093 0.000 0.953 52 L HN 0.606 nan 8.230 nan 0.000 0.454 53 G N -1.709 107.140 108.800 0.082 0.000 2.485 53 G HA2 -0.259 3.701 3.960 0.000 0.000 0.181 53 G HA3 -0.259 3.701 3.960 0.000 0.000 0.181 53 G C 0.056 175.004 174.900 0.080 0.000 0.999 53 G CA -0.520 44.632 45.100 0.086 0.000 0.721 53 G HN 0.130 nan 8.290 nan 0.000 0.486 54 Y N 2.435 122.723 120.300 -0.019 0.000 2.702 54 Y HA 0.472 5.022 4.550 0.000 0.000 0.336 54 Y C 0.365 176.240 175.900 -0.042 0.000 1.235 54 Y CA 0.781 58.863 58.100 -0.030 0.000 1.492 54 Y CB 0.483 38.928 38.460 -0.024 0.000 1.308 54 Y HN 0.122 nan 8.280 nan 0.000 0.589 55 K N 4.121 123.979 120.400 -0.903 0.000 2.525 55 K HA 0.606 4.926 4.320 0.000 0.000 0.254 55 K C -1.394 174.656 176.600 -0.916 0.000 0.934 55 K CA -0.881 55.001 56.287 -0.675 0.000 0.802 55 K CB 1.875 34.178 32.500 -0.329 0.000 1.295 55 K HN 0.686 nan 8.250 nan 0.000 0.433 56 A N 3.534 126.036 122.820 -0.529 0.000 2.797 56 A HA 0.188 4.508 4.320 0.000 0.000 0.296 56 A C -0.239 177.215 177.584 -0.218 0.000 1.580 56 A CA 0.519 52.380 52.037 -0.293 0.000 1.277 56 A CB -0.368 18.593 19.000 -0.065 0.000 1.101 56 A HN 0.668 nan 8.150 nan 0.000 0.562 57 K N 1.246 121.495 120.400 -0.251 0.000 2.548 57 K HA 0.349 4.669 4.320 0.000 0.000 0.282 57 K C -0.850 175.627 176.600 -0.205 0.000 1.006 57 K CA -0.696 55.475 56.287 -0.193 0.000 0.892 57 K CB 1.196 33.577 32.500 -0.198 0.000 1.499 57 K HN 0.661 nan 8.250 nan 0.000 0.433 58 Q N 0.241 119.905 119.800 -0.226 0.000 2.304 58 Q HA 0.294 4.634 4.340 0.000 0.000 0.260 58 Q C 0.436 176.152 176.000 -0.473 0.000 0.965 58 Q CA 0.859 56.445 55.803 -0.363 0.000 0.898 58 Q CB 1.096 29.555 28.738 -0.465 0.000 1.196 58 Q HN 0.937 nan 8.270 nan 0.000 0.402 59 G N 2.565 111.113 108.800 -0.420 0.000 2.176 59 G HA2 -0.230 3.730 3.960 0.000 0.000 0.232 59 G HA3 -0.230 3.730 3.960 0.000 0.000 0.232 59 G C 0.034 174.816 174.900 -0.197 0.000 0.986 59 G CA -0.573 44.347 45.100 -0.299 0.000 0.643 59 G HN 0.558 nan 8.290 nan 0.000 0.522 60 I N 1.249 121.704 120.570 -0.193 0.000 2.339 60 I HA 0.556 4.726 4.170 0.000 0.000 0.290 60 I C -0.255 175.801 176.117 -0.101 0.000 0.994 60 I CA -0.956 60.251 61.300 -0.155 0.000 1.191 60 I CB 1.255 39.127 38.000 -0.213 0.000 1.343 60 I HN -0.066 nan 8.210 nan 0.000 0.458 61 I N 6.940 127.441 120.570 -0.114 0.000 2.603 61 I HA 0.514 4.684 4.170 0.000 0.000 0.300 61 I C -0.213 175.829 176.117 -0.124 0.000 1.017 61 I CA -0.701 60.512 61.300 -0.144 0.000 1.098 61 I CB 2.136 39.950 38.000 -0.311 0.000 1.279 61 I HN 0.118 nan 8.210 nan 0.000 0.437 62 V N 5.071 124.922 119.914 -0.105 0.000 2.823 62 V HA 0.798 4.918 4.120 0.000 0.000 0.312 62 V C -0.852 175.155 176.094 -0.146 0.000 1.072 62 V CA -0.720 61.516 62.300 -0.107 0.000 0.937 62 V CB 2.444 34.235 31.823 -0.054 0.000 1.013 62 V HN 0.445 nan 8.190 nan 0.000 0.430 63 V N 2.879 122.700 119.914 -0.155 0.000 2.891 63 V HA 0.507 4.627 4.120 0.000 0.000 0.304 63 V C -0.534 175.487 176.094 -0.122 0.000 1.171 63 V CA -0.833 61.410 62.300 -0.095 0.000 0.943 63 V CB 2.198 34.010 31.823 -0.018 0.000 1.037 63 V HN 0.895 nan 8.190 nan 0.000 0.427 64 R N 2.345 122.768 120.500 -0.128 0.000 2.312 64 R HA 0.788 5.128 4.340 0.000 0.000 0.311 64 R C -1.509 174.751 176.300 -0.067 0.000 1.004 64 R CA -0.263 55.725 56.100 -0.188 0.000 0.902 64 R CB 1.618 31.682 30.300 -0.393 0.000 1.073 64 R HN 0.570 nan 8.270 nan 0.000 0.457 65 V N 3.296 123.209 119.914 -0.002 0.000 2.555 65 V HA 0.618 4.738 4.120 0.000 0.000 0.302 65 V C -0.311 175.853 176.094 0.116 0.000 1.038 65 V CA -0.872 61.462 62.300 0.056 0.000 0.887 65 V CB 1.651 33.490 31.823 0.026 0.000 0.991 65 V HN 0.939 nan 8.190 nan 0.000 0.434 66 A N 5.968 128.842 122.820 0.090 0.000 2.318 66 A HA 0.910 5.230 4.320 0.000 0.000 0.324 66 A C -0.838 176.710 177.584 -0.060 0.000 1.170 66 A CA -0.470 51.537 52.037 -0.050 0.000 0.810 66 A CB 0.657 19.706 19.000 0.082 0.000 1.198 66 A HN 0.603 nan 8.150 nan 0.000 0.484 67 I N 2.116 122.604 120.570 -0.136 0.000 2.828 67 I HA 0.454 4.624 4.170 0.000 0.000 0.302 67 I C 0.172 176.189 176.117 -0.166 0.000 1.101 67 I CA -0.871 60.366 61.300 -0.106 0.000 1.031 67 I CB 1.838 39.798 38.000 -0.067 0.000 1.231 67 I HN 0.935 nan 8.210 nan 0.000 0.427 68 R N 3.824 124.234 120.500 -0.150 0.000 2.594 68 R HA 0.296 4.636 4.340 0.000 0.000 0.272 68 R C -0.710 175.515 176.300 -0.125 0.000 1.074 68 R CA -0.089 55.903 56.100 -0.180 0.000 1.105 68 R CB 0.562 30.780 30.300 -0.136 0.000 1.008 68 R HN 0.558 nan 8.270 nan 0.000 0.472 69 K N 0.655 120.982 120.400 -0.123 0.000 2.090 69 K HA 0.523 4.843 4.320 0.000 0.000 0.250 69 K C 0.067 176.641 176.600 -0.044 0.000 1.004 69 K CA 0.331 56.579 56.287 -0.065 0.000 0.919 69 K CB 0.816 33.286 32.500 -0.050 0.000 1.045 69 K HN 0.938 nan 8.250 nan 0.000 0.471 70 G N 0.271 109.059 108.800 -0.020 0.000 2.610 70 G HA2 -0.219 3.741 3.960 0.000 0.000 0.304 70 G HA3 -0.219 3.741 3.960 0.000 0.000 0.304 70 G C -0.206 174.688 174.900 -0.009 0.000 1.309 70 G CA -0.325 44.767 45.100 -0.013 0.000 0.906 70 G HN 0.718 nan 8.290 nan 0.000 0.521 71 S N -0.957 114.739 115.700 -0.006 0.000 2.633 71 S HA 0.630 5.100 4.470 0.000 0.000 0.257 71 S C 1.170 175.766 174.600 -0.006 0.000 1.265 71 S CA 0.980 59.179 58.200 -0.002 0.000 0.980 71 S CB 1.119 64.320 63.200 0.002 0.000 1.017 71 S HN 2.438 nan 8.310 nan 0.000 0.577 72 S N -0.082 115.617 115.700 -0.001 0.000 2.558 72 S HA 0.130 4.600 4.470 0.000 0.000 0.293 72 S C -0.094 174.503 174.600 -0.004 0.000 1.292 72 S CA -0.345 57.854 58.200 -0.002 0.000 1.063 72 S CB -0.366 62.837 63.200 0.005 0.000 0.831 72 S HN 0.598 nan 8.310 nan 0.000 0.499 73 R N 3.296 123.791 120.500 -0.008 0.000 2.870 73 R HA 0.289 4.629 4.340 0.000 0.000 0.254 73 R C 0.152 176.448 176.300 -0.006 0.000 1.392 73 R CA 0.023 56.116 56.100 -0.011 0.000 1.322 73 R CB -0.083 30.207 30.300 -0.017 0.000 1.205 73 R HN 0.548 nan 8.270 nan 0.000 0.597 74 R N 1.175 121.674 120.500 -0.002 0.000 2.343 74 R HA 0.312 4.652 4.340 0.000 0.000 0.320 74 R C -0.712 175.588 176.300 -0.000 0.000 0.956 74 R CA -0.379 55.723 56.100 0.004 0.000 0.836 74 R CB 1.106 31.416 30.300 0.016 0.000 1.151 74 R HN 0.333 nan 8.270 nan 0.000 0.450 75 T N 4.404 118.956 114.554 -0.002 0.000 2.888 75 T HA 0.052 4.402 4.350 0.000 0.000 0.301 75 T C 0.361 175.051 174.700 -0.016 0.000 1.001 75 T CA 0.037 62.127 62.100 -0.017 0.000 1.147 75 T CB 0.404 69.264 68.868 -0.014 0.000 0.931 75 T HN 0.454 nan 8.240 nan 0.000 0.541 76 R N 2.737 123.196 120.500 -0.069 0.000 2.491 76 R HA 0.222 4.562 4.340 0.000 0.000 0.283 76 R C 0.146 176.320 176.300 -0.210 0.000 1.072 76 R CA -0.720 55.296 56.100 -0.140 0.000 1.048 76 R CB 0.152 30.296 30.300 -0.261 0.000 0.983 76 R HN 0.641 nan 8.270 nan 0.000 0.450 77 F N 3.209 123.158 119.950 -0.002 0.000 2.604 77 F HA -0.036 4.491 4.527 0.000 0.000 0.390 77 F C 0.092 175.891 175.800 -0.002 0.000 1.053 77 F CA -0.241 57.758 58.000 -0.002 0.000 1.256 77 F CB 0.252 39.251 39.000 -0.002 0.000 0.996 77 F HN 0.511 nan 8.300 nan 0.000 0.564 78 N N 2.367 121.110 118.700 0.072 0.000 2.336 78 N HA 0.130 4.870 4.740 0.000 0.000 0.189 78 N C -0.488 175.089 175.510 0.113 0.000 1.113 78 N CA 0.153 53.215 53.050 0.020 0.000 0.858 78 N CB 0.209 38.699 38.487 0.006 0.000 0.970 78 N HN 0.586 nan 8.380 nan 0.000 0.471 79 K N -1.483 119.066 120.400 0.249 0.000 2.305 79 K HA 0.434 4.754 4.320 0.000 0.000 0.268 79 K C -0.218 176.523 176.600 0.234 0.000 1.034 79 K CA -1.103 55.301 56.287 0.195 0.000 0.879 79 K CB 0.491 33.053 32.500 0.103 0.000 1.506 79 K HN -0.109 nan 8.250 nan 0.000 0.425 80 G N 1.261 110.117 108.800 0.094 0.000 2.150 80 G HA2 0.115 4.075 3.960 0.000 0.000 0.250 80 G HA3 0.115 4.075 3.960 0.000 0.000 0.250 80 G C -0.397 174.426 174.900 -0.130 0.000 1.179 80 G CA 0.445 45.543 45.100 -0.003 0.000 0.934 80 G HN 0.184 nan 8.290 nan 0.000 0.453 81 R N 0.709 121.010 120.500 -0.331 0.000 2.564 81 R HA 0.295 4.635 4.340 0.000 0.000 0.284 81 R C 0.422 176.500 176.300 -0.369 0.000 1.031 81 R CA -0.894 54.933 56.100 -0.455 0.000 0.904 81 R CB 1.234 30.957 30.300 -0.962 0.000 1.199 81 R HN 0.806 nan 8.270 nan 0.000 0.443 82 R N 1.453 121.817 120.500 -0.226 0.000 2.694 82 R HA 0.124 4.464 4.340 0.000 0.000 0.268 82 R C 0.682 176.879 176.300 -0.172 0.000 1.061 82 R CA 0.385 56.391 56.100 -0.157 0.000 1.133 82 R CB 0.354 30.594 30.300 -0.099 0.000 1.020 82 R HN 0.808 nan 8.270 nan 0.000 0.475 83 S N 1.076 116.708 115.700 -0.114 0.000 2.389 83 S HA -0.260 4.210 4.470 0.000 0.000 0.231 83 S C 1.700 176.258 174.600 -0.069 0.000 1.052 83 S CA 1.246 59.397 58.200 -0.083 0.000 1.053 83 S CB -0.272 62.904 63.200 -0.040 0.000 0.886 83 S HN 0.664 nan 8.310 nan 0.000 0.456 84 K N 1.305 121.668 120.400 -0.063 0.000 2.063 84 K HA -0.023 4.297 4.320 0.000 0.000 0.208 84 K C 1.831 178.402 176.600 -0.049 0.000 1.048 84 K CA 1.160 57.420 56.287 -0.044 0.000 0.928 84 K CB -0.248 32.228 32.500 -0.039 0.000 0.713 84 K HN 0.382 nan 8.250 nan 0.000 0.442 85 R N -0.323 120.124 120.500 -0.088 0.000 2.317 85 R HA 0.176 4.516 4.340 0.000 0.000 0.208 85 R C 1.586 177.820 176.300 -0.111 0.000 0.914 85 R CA 0.059 56.105 56.100 -0.089 0.000 1.060 85 R CB -0.095 30.140 30.300 -0.107 0.000 1.015 85 R HN 0.256 nan 8.270 nan 0.000 0.498 86 M N 0.979 120.497 119.600 -0.137 0.000 2.691 86 M HA 0.114 4.594 4.480 0.000 0.000 0.227 86 M C 0.088 176.527 176.300 0.231 0.000 1.120 86 M CA 0.312 55.597 55.300 -0.025 0.000 1.034 86 M CB -0.342 32.242 32.600 -0.026 0.000 1.675 86 M HN -0.002 nan 8.290 nan 0.000 0.514 87 M N -1.239 118.432 119.600 0.118 0.000 2.248 87 M HA 0.148 4.628 4.480 0.000 0.000 0.337 87 M C 0.601 176.963 176.300 0.103 0.000 1.121 87 M CA 0.064 55.423 55.300 0.098 0.000 1.155 87 M CB 0.483 33.115 32.600 0.052 0.000 1.514 87 M HN -0.118 nan 8.290 nan 0.000 0.452 88 V N -0.190 119.766 119.914 0.070 0.000 3.155 88 V HA 0.013 4.133 4.120 0.000 0.000 0.225 88 V C 1.482 177.591 176.094 0.026 0.000 1.462 88 V CA 0.143 62.471 62.300 0.046 0.000 1.270 88 V CB 0.055 31.897 31.823 0.032 0.000 1.112 88 V HN 0.875 nan 8.190 nan 0.000 0.479 89 N N 1.025 119.739 118.700 0.024 0.000 2.250 89 N HA -0.003 4.737 4.740 0.000 0.000 0.181 89 N C 1.723 177.242 175.510 0.015 0.000 1.017 89 N CA 1.061 54.120 53.050 0.015 0.000 0.866 89 N CB 0.020 38.515 38.487 0.013 0.000 0.985 89 N HN 0.410 nan 8.380 nan 0.000 0.429 90 R N 0.025 120.536 120.500 0.019 0.000 2.300 90 R HA 0.296 4.636 4.340 0.000 0.000 0.199 90 R C 0.404 176.714 176.300 0.016 0.000 0.920 90 R CA -0.133 55.977 56.100 0.016 0.000 1.046 90 R CB 0.427 30.737 30.300 0.016 0.000 0.984 90 R HN 0.126 nan 8.270 nan 0.000 0.493 91 I N 1.474 122.055 120.570 0.018 0.000 2.696 91 I HA 0.013 4.183 4.170 0.000 0.000 0.284 91 I C 0.511 176.635 176.117 0.012 0.000 1.129 91 I CA 0.407 61.718 61.300 0.017 0.000 1.410 91 I CB 1.134 39.147 38.000 0.022 0.000 1.399 91 I HN 0.081 nan 8.210 nan 0.000 0.579 92 T N 3.119 117.679 114.554 0.011 0.000 2.912 92 T HA 0.500 4.850 4.350 0.000 0.000 0.299 92 T C -0.251 174.453 174.700 0.007 0.000 1.052 92 T CA -1.259 60.846 62.100 0.008 0.000 0.996 92 T CB 1.546 70.419 68.868 0.008 0.000 1.070 92 T HN 0.402 nan 8.240 nan 0.000 0.465 93 R N 1.577 122.080 120.500 0.004 0.000 2.827 93 R HA 0.231 4.571 4.340 0.000 0.000 0.269 93 R C 0.600 176.902 176.300 0.004 0.000 1.048 93 R CA -0.378 55.724 56.100 0.004 0.000 1.173 93 R CB 0.483 30.783 30.300 0.000 0.000 1.070 93 R HN 0.767 nan 8.270 nan 0.000 0.498 94 K N 0.622 121.025 120.400 0.004 0.000 2.404 94 K HA 0.065 4.385 4.320 0.000 0.000 0.194 94 K C 0.422 177.023 176.600 0.001 0.000 1.023 94 K CA 0.297 56.587 56.287 0.004 0.000 1.094 94 K CB 0.382 32.885 32.500 0.005 0.000 0.841 94 K HN 0.269 nan 8.250 nan 0.000 0.523 95 K N 2.502 122.900 120.400 -0.003 0.000 2.323 95 K HA 0.105 4.425 4.320 0.000 0.000 0.259 95 K C -0.790 175.800 176.600 -0.016 0.000 0.947 95 K CA -0.711 55.570 56.287 -0.010 0.000 0.819 95 K CB 0.863 33.357 32.500 -0.010 0.000 1.109 95 K HN 0.035 nan 8.250 nan 0.000 0.429 96 N N 4.399 123.087 118.700 -0.021 0.000 2.503 96 N HA 0.006 4.746 4.740 0.000 0.000 0.267 96 N C 1.171 176.647 175.510 -0.056 0.000 1.214 96 N CA -0.057 52.980 53.050 -0.022 0.000 0.959 96 N CB 0.578 39.060 38.487 -0.008 0.000 1.142 96 N HN 0.582 nan 8.380 nan 0.000 0.455 97 I N -0.120 120.421 120.570 -0.048 0.000 2.248 97 I HA -0.355 3.815 4.170 0.000 0.000 0.248 97 I C 2.601 178.561 176.117 -0.261 0.000 1.107 97 I CA 1.522 62.768 61.300 -0.090 0.000 1.373 97 I CB -0.328 37.665 38.000 -0.011 0.000 1.055 97 I HN 0.681 nan 8.210 nan 0.000 0.418 98 Q N 1.081 120.677 119.800 -0.340 0.000 2.124 98 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 98 Q C 2.309 178.092 176.000 -0.363 0.000 0.977 98 Q CA 1.595 56.999 55.803 -0.666 0.000 0.850 98 Q CB 0.001 28.554 28.738 -0.308 0.000 0.901 98 Q HN 0.323 nan 8.270 nan 0.000 0.429 99 R N 0.043 120.424 120.500 -0.198 0.000 2.075 99 R HA -0.035 4.305 4.340 0.000 0.000 0.232 99 R C 2.141 178.359 176.300 -0.136 0.000 1.126 99 R CA 1.373 57.389 56.100 -0.140 0.000 0.963 99 R CB -0.170 30.078 30.300 -0.086 0.000 0.858 99 R HN 0.351 nan 8.270 nan 0.000 0.435 100 I N 0.258 120.753 120.570 -0.124 0.000 2.127 100 I HA -0.301 3.869 4.170 0.000 0.000 0.241 100 I C 2.435 178.491 176.117 -0.102 0.000 1.075 100 I CA 1.312 62.560 61.300 -0.087 0.000 1.334 100 I CB -0.576 37.382 38.000 -0.071 0.000 1.040 100 I HN 0.290 nan 8.210 nan 0.000 0.405 101 A N 0.927 123.649 122.820 -0.163 0.000 1.859 101 A HA -0.313 4.007 4.320 0.000 0.000 0.218 101 A C 2.192 179.708 177.584 -0.114 0.000 1.209 101 A CA 2.335 54.285 52.037 -0.146 0.000 0.639 101 A CB -0.998 17.847 19.000 -0.258 0.000 0.835 101 A HN 0.495 nan 8.150 nan 0.000 0.450 102 E N -0.630 119.477 120.200 -0.155 0.000 2.108 102 E HA -0.292 4.058 4.350 0.000 0.000 0.203 102 E C 2.063 178.581 176.600 -0.137 0.000 1.022 102 E CA 1.760 58.077 56.400 -0.139 0.000 0.823 102 E CB -0.320 29.285 29.700 -0.158 0.000 0.744 102 E HN 0.779 nan 8.360 nan 0.000 0.456 103 E N 0.350 120.459 120.200 -0.151 0.000 2.051 103 E HA -0.171 4.179 4.350 0.000 0.000 0.192 103 E C 2.239 178.862 176.600 0.039 0.000 0.991 103 E CA 0.763 57.078 56.400 -0.141 0.000 0.799 103 E CB -0.035 29.634 29.700 -0.052 0.000 0.748 103 E HN 0.171 nan 8.360 nan 0.000 0.449 104 R N 0.362 120.883 120.500 0.035 0.000 2.083 104 R HA -0.163 4.177 4.340 0.000 0.000 0.237 104 R C 2.411 178.764 176.300 0.087 0.000 1.137 104 R CA 1.260 57.398 56.100 0.062 0.000 0.951 104 R CB -0.402 29.915 30.300 0.028 0.000 0.851 104 R HN 0.119 nan 8.270 nan 0.000 0.434 105 A N 1.636 124.505 122.820 0.082 0.000 1.883 105 A HA -0.240 4.080 4.320 0.000 0.000 0.217 105 A C 2.013 179.761 177.584 0.274 0.000 1.186 105 A CA 1.684 53.827 52.037 0.177 0.000 0.624 105 A CB -0.810 18.250 19.000 0.100 0.000 0.822 105 A HN 0.355 nan 8.150 nan 0.000 0.444 106 N N -0.122 118.669 118.700 0.152 0.000 2.205 106 N HA -0.165 4.575 4.740 0.000 0.000 0.186 106 N C 1.875 177.562 175.510 0.296 0.000 1.015 106 N CA 1.342 54.507 53.050 0.190 0.000 0.862 106 N CB -0.272 38.216 38.487 0.001 0.000 0.986 106 N HN 0.537 nan 8.380 nan 0.000 0.429 107 R N 0.184 120.855 120.500 0.286 0.000 2.115 107 R HA 0.016 4.356 4.340 0.000 0.000 0.230 107 R C 1.742 178.088 176.300 0.075 0.000 1.111 107 R CA 0.745 56.975 56.100 0.216 0.000 0.976 107 R CB 0.091 30.497 30.300 0.177 0.000 0.870 107 R HN 0.113 nan 8.270 nan 0.000 0.445 108 K N -0.014 120.400 120.400 0.025 0.000 2.283 108 K HA -0.056 4.264 4.320 0.000 0.000 0.202 108 K C 0.336 176.639 176.600 -0.495 0.000 1.048 108 K CA 0.967 57.098 56.287 -0.261 0.000 0.948 108 K CB 0.098 32.371 32.500 -0.379 0.000 0.742 108 K HN 0.129 nan 8.250 nan 0.000 0.458 109 F N 1.812 121.786 119.950 0.039 0.000 2.471 109 F HA 0.242 4.769 4.527 0.000 0.000 0.318 109 F C -1.549 174.278 175.800 0.046 0.000 1.308 109 F CA -2.409 55.610 58.000 0.032 0.000 1.162 109 F CB 1.110 40.121 39.000 0.019 0.000 1.383 109 F HN -0.128 nan 8.300 nan 0.000 0.552 110 P HA -0.285 nan 4.420 nan 0.000 0.219 110 P C 0.925 178.294 177.300 0.115 0.000 1.149 110 P CA 1.788 64.956 63.100 0.113 0.000 0.835 110 P CB 0.200 31.930 31.700 0.050 0.000 0.778 111 N N -0.710 118.062 118.700 0.120 0.000 2.392 111 N HA 0.003 4.743 4.740 0.000 0.000 0.177 111 N C 0.867 176.428 175.510 0.085 0.000 1.066 111 N CA 0.201 53.305 53.050 0.091 0.000 0.895 111 N CB -0.526 38.008 38.487 0.079 0.000 0.988 111 N HN 0.217 nan 8.380 nan 0.000 0.457 112 L N 0.646 121.936 121.223 0.113 0.000 2.416 112 L HA 0.453 4.793 4.340 0.000 0.000 0.262 112 L C 0.388 177.287 176.870 0.049 0.000 1.093 112 L CA -0.799 54.073 54.840 0.053 0.000 0.801 112 L CB 0.806 42.874 42.059 0.015 0.000 1.191 112 L HN -0.113 nan 8.230 nan 0.000 0.459 113 R N 0.064 120.558 120.500 -0.011 0.000 2.686 113 R HA 0.509 4.849 4.340 0.000 0.000 0.286 113 R C -1.235 175.036 176.300 -0.048 0.000 0.969 113 R CA -0.916 55.178 56.100 -0.009 0.000 0.898 113 R CB 2.390 32.677 30.300 -0.020 0.000 1.183 113 R HN 0.261 nan 8.270 nan 0.000 0.456 114 V N 4.393 124.284 119.914 -0.038 0.000 2.521 114 V HA -0.030 4.090 4.120 0.000 0.000 0.286 114 V C 1.137 177.224 176.094 -0.011 0.000 1.034 114 V CA 0.197 62.467 62.300 -0.050 0.000 1.045 114 V CB 1.089 32.865 31.823 -0.078 0.000 0.974 114 V HN 0.673 nan 8.190 nan 0.000 0.480 115 L N 4.265 125.481 121.223 -0.011 0.000 2.200 115 L HA 0.349 4.689 4.340 0.000 0.000 0.200 115 L C 0.714 177.630 176.870 0.077 0.000 1.072 115 L CA 1.512 56.383 54.840 0.051 0.000 0.787 115 L CB 0.343 42.416 42.059 0.024 0.000 0.957 115 L HN 0.814 nan 8.230 nan 0.000 0.459 116 N N -1.234 117.488 118.700 0.037 0.000 3.465 116 N HA 0.195 4.935 4.740 0.000 0.000 0.244 116 N C -1.593 173.920 175.510 0.004 0.000 1.454 116 N CA 0.423 53.497 53.050 0.040 0.000 0.865 116 N CB 1.585 40.120 38.487 0.080 0.000 1.439 116 N HN 0.154 nan 8.380 nan 0.000 0.480 117 S N -0.441 115.268 115.700 0.015 0.000 2.567 117 S HA 0.755 5.225 4.470 0.000 0.000 0.270 117 S C -1.809 172.811 174.600 0.035 0.000 1.152 117 S CA -0.770 57.387 58.200 -0.072 0.000 0.835 117 S CB 1.574 64.708 63.200 -0.109 0.000 1.115 117 S HN 0.620 nan 8.310 nan 0.000 0.459 118 Y N -1.201 119.113 120.300 0.023 0.000 2.625 118 Y HA 0.845 5.395 4.550 0.000 0.000 0.338 118 Y C -0.209 175.690 175.900 -0.001 0.000 1.123 118 Y CA -1.017 57.088 58.100 0.008 0.000 1.046 118 Y CB 0.981 39.386 38.460 -0.092 0.000 1.299 118 Y HN 0.836 nan 8.280 nan 0.000 0.464 119 S N 0.417 116.192 115.700 0.125 0.000 2.565 119 S HA 0.483 4.953 4.470 0.000 0.000 0.274 119 S C 0.033 174.632 174.600 -0.002 0.000 1.309 119 S CA 0.019 58.126 58.200 -0.156 0.000 1.043 119 S CB 0.572 63.700 63.200 -0.119 0.000 0.939 119 S HN 1.321 nan 8.310 nan 0.000 0.504 120 V N 1.372 121.291 119.914 0.009 0.000 2.909 120 V HA 0.737 4.857 4.120 0.000 0.000 0.362 120 V C 0.692 177.130 176.094 0.572 0.000 1.356 120 V CA 0.145 62.562 62.300 0.194 0.000 1.195 120 V CB -0.832 31.080 31.823 0.148 0.000 1.256 120 V HN 1.384 nan 8.190 nan 0.000 0.567 121 G N 0.899 109.985 108.800 0.476 0.000 2.483 121 G HA2 0.254 4.214 3.960 0.000 0.000 0.521 121 G HA3 0.254 4.214 3.960 0.000 0.000 0.521 121 G C -0.744 174.486 174.900 0.549 0.000 1.278 121 G CA 0.034 45.445 45.100 0.519 0.000 0.965 121 G HN 1.635 nan 8.290 nan 0.000 0.504 122 E N -0.926 119.615 120.200 0.568 0.000 2.393 122 E HA 0.545 4.895 4.350 0.000 0.000 0.282 122 E C -0.811 176.055 176.600 0.443 0.000 1.096 122 E CA -0.226 56.463 56.400 0.481 0.000 0.866 122 E CB 1.270 31.099 29.700 0.215 0.000 1.232 122 E HN 0.848 nan 8.360 nan 0.000 0.431 123 D N 1.187 121.818 120.400 0.386 0.000 2.535 123 D HA 0.351 4.991 4.640 0.000 0.000 0.240 123 D C 1.315 177.724 176.300 0.180 0.000 1.200 123 D CA 0.097 54.285 54.000 0.314 0.000 1.088 123 D CB -0.541 40.499 40.800 0.401 0.000 1.197 123 D HN 0.523 nan 8.370 nan 0.000 0.620 124 G N -1.229 107.665 108.800 0.157 0.000 2.422 124 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 124 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 124 G C 1.253 176.179 174.900 0.044 0.000 1.140 124 G CA 1.054 46.210 45.100 0.093 0.000 0.775 124 G HN 0.606 nan 8.290 nan 0.000 0.545 125 R N -1.350 119.164 120.500 0.025 0.000 2.541 125 R HA 0.321 4.661 4.340 0.000 0.000 0.332 125 R C -0.216 175.937 176.300 -0.246 0.000 0.951 125 R CA -0.409 55.630 56.100 -0.101 0.000 1.136 125 R CB 0.120 30.334 30.300 -0.143 0.000 1.449 125 R HN 0.357 nan 8.270 nan 0.000 0.531 126 H N 0.736 119.639 119.070 -0.279 0.000 2.693 126 H HA 0.588 5.144 4.556 0.000 0.000 0.348 126 H C -0.946 174.070 175.328 -0.520 0.000 1.222 126 H CA -0.602 55.098 56.048 -0.581 0.000 1.270 126 H CB 1.612 30.547 29.762 -1.379 0.000 1.798 126 H HN -0.149 nan 8.280 nan 0.000 0.592 127 K N 0.995 121.151 120.400 -0.406 0.000 2.535 127 K HA 0.191 4.511 4.320 0.000 0.000 0.251 127 K C -1.571 174.923 176.600 -0.176 0.000 0.942 127 K CA -0.676 55.529 56.287 -0.137 0.000 0.798 127 K CB 2.156 34.687 32.500 0.052 0.000 1.267 127 K HN 0.442 nan 8.250 nan 0.000 0.434 128 W N 2.037 123.378 121.300 0.069 0.000 2.632 128 W HA 0.332 4.992 4.660 -0.000 0.000 0.328 128 W C -0.186 176.208 176.519 -0.209 0.000 1.044 128 W CA -0.482 56.849 57.345 -0.023 0.000 1.225 128 W CB 1.802 31.195 29.460 -0.112 0.000 1.396 128 W HN 0.629 nan 8.180 nan 0.000 0.499 129 H N 0.284 119.384 119.070 0.049 0.000 2.768 129 H HA 0.284 4.840 4.556 0.000 0.000 0.371 129 H C -0.963 174.202 175.328 -0.271 0.000 1.151 129 H CA -0.690 55.290 56.048 -0.114 0.000 1.165 129 H CB 2.336 32.031 29.762 -0.111 0.000 1.722 129 H HN 0.228 nan 8.280 nan 0.000 0.543 130 E N 1.500 121.425 120.200 -0.457 0.000 2.151 130 E HA 0.443 4.793 4.350 0.000 0.000 0.275 130 E C -0.889 175.359 176.600 -0.585 0.000 0.936 130 E CA -0.714 55.347 56.400 -0.565 0.000 0.777 130 E CB 1.643 30.911 29.700 -0.721 0.000 1.108 130 E HN 0.211 nan 8.360 nan 0.000 0.401 131 V N 5.011 124.737 119.914 -0.313 0.000 2.532 131 V HA 0.381 4.501 4.120 0.000 0.000 0.295 131 V C 0.019 176.006 176.094 -0.178 0.000 1.041 131 V CA -0.659 61.508 62.300 -0.222 0.000 0.926 131 V CB 1.448 33.185 31.823 -0.143 0.000 0.992 131 V HN 0.598 nan 8.190 nan 0.000 0.457 132 I N 5.443 125.946 120.570 -0.111 0.000 2.330 132 I HA 0.427 4.597 4.170 0.000 0.000 0.289 132 I C -0.747 175.321 176.117 -0.082 0.000 1.001 132 I CA -0.227 61.043 61.300 -0.050 0.000 1.193 132 I CB 1.224 39.256 38.000 0.053 0.000 1.345 132 I HN 0.366 nan 8.210 nan 0.000 0.461 133 L N 7.136 128.275 121.223 -0.141 0.000 2.313 133 L HA 0.617 4.957 4.340 0.000 0.000 0.268 133 L C -0.441 176.339 176.870 -0.150 0.000 1.010 133 L CA -0.624 54.118 54.840 -0.163 0.000 0.814 133 L CB 1.612 43.512 42.059 -0.265 0.000 1.304 133 L HN 0.320 nan 8.230 nan 0.000 0.441 134 I N 0.456 120.941 120.570 -0.141 0.000 2.582 134 I HA 0.240 4.410 4.170 0.000 0.000 0.292 134 I C -0.937 175.110 176.117 -0.117 0.000 1.066 134 I CA -0.473 60.738 61.300 -0.149 0.000 1.053 134 I CB 1.889 39.770 38.000 -0.199 0.000 1.241 134 I HN 0.553 nan 8.210 nan 0.000 0.421 135 D N 8.408 128.750 120.400 -0.097 0.000 2.393 135 D HA 0.226 4.866 4.640 0.000 0.000 0.232 135 D C -1.592 174.684 176.300 -0.040 0.000 1.192 135 D CA -1.877 52.100 54.000 -0.038 0.000 0.882 135 D CB 1.520 42.322 40.800 0.004 0.000 1.038 135 D HN 0.237 nan 8.370 nan 0.000 0.499 136 P HA -0.005 nan 4.420 nan 0.000 0.242 136 P C 0.082 177.364 177.300 -0.029 0.000 1.197 136 P CA 0.486 63.544 63.100 -0.069 0.000 0.765 136 P CB 0.649 32.307 31.700 -0.071 0.000 0.936 137 D N -2.340 118.062 120.400 0.004 0.000 2.407 137 D HA -0.004 4.636 4.640 0.000 0.000 0.208 137 D C 0.471 176.777 176.300 0.010 0.000 1.083 137 D CA 0.108 54.111 54.000 0.004 0.000 0.844 137 D CB 0.009 40.813 40.800 0.006 0.000 0.967 137 D HN 0.281 nan 8.370 nan 0.000 0.506 138 H N 2.890 121.934 119.070 -0.044 0.000 2.668 138 H HA 0.160 4.716 4.556 0.000 0.000 0.303 138 H C -2.237 173.063 175.328 -0.047 0.000 1.074 138 H CA -1.586 54.438 56.048 -0.041 0.000 1.406 138 H CB 1.280 31.015 29.762 -0.044 0.000 1.442 138 H HN -0.075 nan 8.280 nan 0.000 0.482 139 P HA 0.048 nan 4.420 nan 0.000 0.271 139 P C 0.318 177.728 177.300 0.183 0.000 1.233 139 P CA 1.312 64.415 63.100 0.006 0.000 0.789 139 P CB 1.148 32.802 31.700 -0.076 0.000 0.951 140 A N 0.482 123.358 122.820 0.093 0.000 3.682 140 A HA -0.201 4.119 4.320 0.000 0.000 0.230 140 A C 1.344 178.937 177.584 0.015 0.000 0.840 140 A CA 1.049 53.132 52.037 0.076 0.000 1.755 140 A CB -2.662 16.424 19.000 0.144 0.000 0.877 140 A HN 0.453 nan 8.150 nan 0.000 0.708 141 I N -1.074 119.509 120.570 0.022 0.000 3.300 141 I HA 0.033 4.203 4.170 0.000 0.000 0.279 141 I C 2.152 178.235 176.117 -0.056 0.000 1.172 141 I CA 0.851 62.119 61.300 -0.053 0.000 1.431 141 I CB -0.155 37.798 38.000 -0.077 0.000 1.240 141 I HN 0.304 nan 8.210 nan 0.000 0.453 142 K N 0.668 121.053 120.400 -0.024 0.000 2.103 142 K HA -0.103 4.217 4.320 0.000 0.000 0.207 142 K C 1.721 178.307 176.600 -0.023 0.000 1.048 142 K CA 1.599 57.867 56.287 -0.031 0.000 0.930 142 K CB -0.079 32.409 32.500 -0.019 0.000 0.716 142 K HN 0.157 nan 8.250 nan 0.000 0.444 143 S N 0.678 116.370 115.700 -0.012 0.000 2.575 143 S HA -0.014 4.456 4.470 0.000 0.000 0.215 143 S C 0.100 174.694 174.600 -0.010 0.000 0.966 143 S CA -0.131 58.065 58.200 -0.007 0.000 0.911 143 S CB 0.055 63.255 63.200 -0.001 0.000 0.780 143 S HN 0.228 nan 8.310 nan 0.000 0.514 144 D N 2.223 122.609 120.400 -0.023 0.000 2.316 144 D HA 0.065 4.705 4.640 0.000 0.000 0.245 144 D C 0.072 176.369 176.300 -0.006 0.000 1.171 144 D CA -0.134 53.851 54.000 -0.024 0.000 0.856 144 D CB 0.695 41.465 40.800 -0.050 0.000 1.090 144 D HN -0.010 nan 8.370 nan 0.000 0.476 145 D N 2.751 123.158 120.400 0.013 0.000 2.384 145 D HA -0.124 4.516 4.640 0.000 0.000 0.222 145 D C 0.921 177.264 176.300 0.070 0.000 0.976 145 D CA 0.897 54.919 54.000 0.037 0.000 0.915 145 D CB 0.493 41.312 40.800 0.030 0.000 0.896 145 D HN 0.649 nan 8.370 nan 0.000 0.523 146 Q N -0.801 119.039 119.800 0.065 0.000 2.217 146 Q HA 0.247 4.587 4.340 0.000 0.000 0.217 146 Q C 1.626 177.740 176.000 0.190 0.000 0.844 146 Q CA 0.055 55.932 55.803 0.124 0.000 0.957 146 Q CB 1.281 30.064 28.738 0.074 0.000 1.127 146 Q HN 0.215 nan 8.270 nan 0.000 0.503 147 L N -0.601 120.636 121.223 0.022 0.000 3.017 147 L HA 0.090 4.430 4.340 0.000 0.000 0.265 147 L C 1.950 178.508 176.870 -0.520 0.000 1.128 147 L CA 0.395 55.080 54.840 -0.260 0.000 0.984 147 L CB 0.306 42.226 42.059 -0.230 0.000 1.464 147 L HN 0.079 nan 8.230 nan 0.000 0.556 148 S N 0.946 116.520 115.700 -0.210 0.000 2.461 148 S HA -0.216 4.254 4.470 0.000 0.000 0.246 148 S C 1.712 176.217 174.600 -0.158 0.000 1.007 148 S CA 1.198 59.299 58.200 -0.165 0.000 0.976 148 S CB -0.773 62.403 63.200 -0.040 0.000 0.763 148 S HN 0.692 nan 8.310 nan 0.000 0.508 149 W N 0.816 122.089 121.300 -0.045 0.000 2.425 149 W HA 0.138 4.798 4.660 0.000 0.000 0.277 149 W C 1.670 178.129 176.519 -0.101 0.000 1.231 149 W CA 0.104 57.420 57.345 -0.048 0.000 1.248 149 W CB -0.766 28.659 29.460 -0.059 0.000 1.117 149 W HN 0.348 nan 8.180 nan 0.000 0.568 150 I N 1.610 121.489 120.570 -1.153 0.000 2.928 150 I HA -0.184 3.986 4.170 0.000 0.000 0.266 150 I C 2.085 177.963 176.117 -0.399 0.000 1.234 150 I CA 0.881 61.500 61.300 -1.134 0.000 1.483 150 I CB -0.013 37.072 38.000 -1.525 0.000 1.097 150 I HN -0.181 nan 8.210 nan 0.000 0.455 151 S N 0.726 116.266 115.700 -0.266 0.000 2.453 151 S HA 0.062 4.532 4.470 0.000 0.000 0.231 151 S C 0.713 175.312 174.600 -0.002 0.000 1.005 151 S CA 0.094 58.228 58.200 -0.110 0.000 0.949 151 S CB -0.146 62.999 63.200 -0.090 0.000 0.774 151 S HN 0.305 nan 8.310 nan 0.000 0.510 152 R N 1.783 122.321 120.500 0.065 0.000 2.638 152 R HA 0.048 4.388 4.340 0.000 0.000 0.268 152 R C 1.280 177.658 176.300 0.130 0.000 1.006 152 R CA 0.262 56.438 56.100 0.127 0.000 1.088 152 R CB -0.616 29.817 30.300 0.221 0.000 0.950 152 R HN 0.110 nan 8.270 nan 0.000 0.419 153 T N 2.630 117.235 114.554 0.086 0.000 2.803 153 T HA -0.132 4.218 4.350 0.000 0.000 0.269 153 T C 1.593 176.333 174.700 0.066 0.000 1.052 153 T CA 1.362 63.502 62.100 0.066 0.000 1.136 153 T CB -0.026 68.867 68.868 0.043 0.000 0.864 153 T HN 0.462 nan 8.240 nan 0.000 0.467 154 R N 0.237 120.773 120.500 0.060 0.000 2.341 154 R HA -0.022 4.318 4.340 0.000 0.000 0.213 154 R C 1.429 177.666 176.300 -0.104 0.000 1.082 154 R CA 0.712 56.802 56.100 -0.016 0.000 1.017 154 R CB -0.097 30.181 30.300 -0.036 0.000 0.860 154 R HN 0.475 nan 8.270 nan 0.000 0.473 155 H N -0.060 119.062 119.070 0.087 0.000 2.542 155 H HA 0.189 4.745 4.556 0.000 0.000 0.283 155 H C -0.081 175.294 175.328 0.079 0.000 1.059 155 H CA -0.156 55.953 56.048 0.103 0.000 1.162 155 H CB 0.422 30.265 29.762 0.135 0.000 1.539 155 H HN -0.016 nan 8.280 nan 0.000 0.543 156 R N 1.171 121.751 120.500 0.133 0.000 2.458 156 R HA 0.023 4.363 4.340 0.000 0.000 0.303 156 R C 0.471 176.858 176.300 0.146 0.000 1.013 156 R CA 0.028 56.198 56.100 0.118 0.000 1.026 156 R CB 0.306 30.654 30.300 0.080 0.000 0.948 156 R HN 0.269 nan 8.270 nan 0.000 0.417 157 L N 2.610 123.948 121.223 0.192 0.000 3.608 157 L HA -0.334 4.006 4.340 0.000 0.000 0.422 157 L C 1.444 178.445 176.870 0.218 0.000 1.260 157 L CA 0.359 55.384 54.840 0.307 0.000 0.889 157 L CB -1.341 40.958 42.059 0.399 0.000 1.821 157 L HN 0.768 nan 8.230 nan 0.000 0.884 158 R N -0.220 120.372 120.500 0.153 0.000 2.133 158 R HA -0.261 4.079 4.340 0.000 0.000 0.245 158 R C 2.118 178.428 176.300 0.017 0.000 1.137 158 R CA 2.241 58.420 56.100 0.132 0.000 0.947 158 R CB -0.994 29.444 30.300 0.230 0.000 0.865 158 R HN 0.743 nan 8.270 nan 0.000 0.437 159 T N 0.092 114.564 114.554 -0.136 0.000 2.665 159 T HA -0.181 4.169 4.350 0.000 0.000 0.268 159 T C 1.783 176.303 174.700 -0.300 0.000 1.035 159 T CA 1.577 63.495 62.100 -0.303 0.000 1.151 159 T CB -0.705 67.816 68.868 -0.579 0.000 0.862 159 T HN 0.221 nan 8.240 nan 0.000 0.438 160 F N 1.856 121.823 119.950 0.028 0.000 2.494 160 F HA 0.148 4.675 4.527 0.000 0.000 0.298 160 F C 2.528 178.336 175.800 0.014 0.000 1.106 160 F CA 0.448 58.459 58.000 0.017 0.000 1.452 160 F CB -0.390 38.620 39.000 0.016 0.000 1.085 160 F HN 0.048 nan 8.300 nan 0.000 0.569 161 R N -0.298 120.275 120.500 0.123 0.000 2.509 161 R HA 0.263 4.603 4.340 0.000 0.000 0.300 161 R C 1.338 177.661 176.300 0.038 0.000 0.985 161 R CA 0.466 56.614 56.100 0.080 0.000 1.092 161 R CB 0.513 30.855 30.300 0.071 0.000 1.237 161 R HN 0.246 nan 8.270 nan 0.000 0.546 162 G N 1.459 110.268 108.800 0.016 0.000 2.153 162 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 162 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 162 G C 0.656 175.562 174.900 0.010 0.000 0.994 162 G CA 0.073 45.174 45.100 0.001 0.000 0.698 162 G HN 0.309 nan 8.290 nan 0.000 0.521 163 L N 0.190 121.429 121.223 0.027 0.000 2.610 163 L HA 0.090 4.430 4.340 0.000 0.000 0.232 163 L C 2.027 178.937 176.870 0.067 0.000 1.149 163 L CA 0.746 55.619 54.840 0.055 0.000 0.872 163 L CB -0.473 41.642 42.059 0.093 0.000 0.992 163 L HN 0.330 nan 8.230 nan 0.000 0.447 164 T N -0.675 113.899 114.554 0.034 0.000 2.698 164 T HA 0.030 4.380 4.350 0.000 0.000 0.295 164 T C 1.517 176.227 174.700 0.017 0.000 1.007 164 T CA 0.410 62.527 62.100 0.028 0.000 0.980 164 T CB 1.229 70.087 68.868 -0.016 0.000 1.036 164 T HN 0.374 nan 8.240 nan 0.000 0.526 165 S N 1.296 117.006 115.700 0.017 0.000 2.363 165 S HA -0.130 4.340 4.470 0.000 0.000 0.218 165 S C 2.336 176.940 174.600 0.006 0.000 1.035 165 S CA 1.097 59.305 58.200 0.013 0.000 1.043 165 S CB -1.177 62.037 63.200 0.024 0.000 0.986 165 S HN 0.794 nan 8.310 nan 0.000 0.423 166 A N 1.803 124.623 122.820 -0.000 0.000 2.125 166 A HA 0.245 4.565 4.320 0.000 0.000 0.219 166 A C 2.239 179.816 177.584 -0.013 0.000 1.156 166 A CA 1.476 53.510 52.037 -0.005 0.000 0.671 166 A CB -1.630 17.358 19.000 -0.020 0.000 0.794 166 A HN 0.684 nan 8.150 nan 0.000 0.459 167 G N -0.242 108.548 108.800 -0.016 0.000 2.434 167 G HA2 -0.207 3.753 3.960 0.000 0.000 0.214 167 G HA3 -0.207 3.753 3.960 0.000 0.000 0.214 167 G C 1.745 176.642 174.900 -0.005 0.000 1.202 167 G CA 0.840 45.930 45.100 -0.015 0.000 0.788 167 G HN 0.539 nan 8.290 nan 0.000 0.539 168 R N -0.030 120.469 120.500 -0.001 0.000 2.096 168 R HA 0.049 4.389 4.340 0.000 0.000 0.235 168 R C 2.835 179.135 176.300 -0.000 0.000 1.127 168 R CA 1.049 57.149 56.100 -0.001 0.000 0.968 168 R CB -0.192 30.106 30.300 -0.002 0.000 0.861 168 R HN 0.267 nan 8.270 nan 0.000 0.440 169 R N -0.385 120.115 120.500 0.001 0.000 2.092 169 R HA -0.116 4.224 4.340 0.000 0.000 0.231 169 R C 2.515 178.817 176.300 0.004 0.000 1.119 169 R CA 1.377 57.479 56.100 0.004 0.000 0.970 169 R CB -0.597 29.708 30.300 0.009 0.000 0.864 169 R HN 0.315 nan 8.270 nan 0.000 0.440 170 C N 0.949 120.250 119.300 0.002 0.000 2.432 170 C HA 0.046 4.506 4.460 0.000 0.000 0.282 170 C C 2.090 177.080 174.990 0.001 0.000 1.388 170 C CA 0.340 59.359 59.018 0.001 0.000 1.777 170 C CB -0.747 26.990 27.740 -0.005 0.000 1.882 170 C HN 0.329 nan 8.230 nan 0.000 0.520 171 R N 0.213 120.713 120.500 0.001 0.000 2.313 171 R HA 0.164 4.504 4.340 0.000 0.000 0.199 171 R C 1.652 177.953 176.300 0.002 0.000 0.958 171 R CA 0.726 56.827 56.100 0.002 0.000 1.047 171 R CB -0.319 29.982 30.300 0.001 0.000 0.955 171 R HN 0.688 nan 8.270 nan 0.000 0.481 172 G N 1.142 109.944 108.800 0.002 0.000 2.153 172 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 172 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 172 G C 0.504 175.405 174.900 0.001 0.000 0.994 172 G CA -0.043 45.059 45.100 0.002 0.000 0.698 172 G HN 0.329 nan 8.290 nan 0.000 0.521 173 L N -0.700 120.523 121.223 -0.000 0.000 2.591 173 L HA 0.230 4.570 4.340 0.000 0.000 0.228 173 L C 2.782 179.650 176.870 -0.004 0.000 1.133 173 L CA 0.087 54.926 54.840 -0.003 0.000 0.880 173 L CB -0.210 41.846 42.059 -0.004 0.000 1.033 173 L HN 0.239 nan 8.230 nan 0.000 0.450 174 R N 0.615 121.114 120.500 -0.001 0.000 2.088 174 R HA -0.074 4.266 4.340 0.000 0.000 0.232 174 R C 1.249 177.547 176.300 -0.003 0.000 1.136 174 R CA 1.154 57.253 56.100 -0.002 0.000 0.926 174 R CB -0.669 29.632 30.300 0.002 0.000 0.837 174 R HN 0.361 nan 8.270 nan 0.000 0.429 175 G N 0.160 108.960 108.800 -0.001 0.000 2.442 175 G HA2 -0.019 3.941 3.960 0.000 0.000 0.249 175 G HA3 -0.019 3.941 3.960 0.000 0.000 0.249 175 G C 0.075 174.973 174.900 -0.003 0.000 1.263 175 G CA -0.364 44.735 45.100 -0.002 0.000 0.846 175 G HN 0.350 nan 8.290 nan 0.000 0.555 176 Q N 1.244 121.041 119.800 -0.004 0.000 2.408 176 Q HA 0.144 4.484 4.340 0.000 0.000 0.205 176 Q C 1.577 177.574 176.000 -0.004 0.000 0.919 176 Q CA 0.453 56.252 55.803 -0.005 0.000 0.932 176 Q CB 0.798 29.532 28.738 -0.007 0.000 1.058 176 Q HN 0.644 nan 8.270 nan 0.000 0.517 177 G N 0.731 109.530 108.800 -0.003 0.000 3.341 177 G HA2 0.139 4.099 3.960 0.000 0.000 0.177 177 G HA3 0.139 4.099 3.960 0.000 0.000 0.177 177 G C -0.728 174.171 174.900 -0.001 0.000 1.236 177 G CA -0.594 44.505 45.100 -0.002 0.000 0.888 177 G HN -0.024 nan 8.290 nan 0.000 0.644 178 K N 0.475 120.874 120.400 -0.001 0.000 2.569 178 K HA 0.229 4.549 4.320 0.000 0.000 0.280 178 K C 1.185 177.785 176.600 0.000 0.000 0.984 178 K CA 1.418 57.705 56.287 -0.000 0.000 1.064 178 K CB -0.149 32.351 32.500 0.000 0.000 0.866 178 K HN 1.214 nan 8.250 nan 0.000 0.492 179 G N 1.834 110.634 108.800 0.000 0.000 2.258 179 G HA2 -0.304 3.656 3.960 0.000 0.000 0.233 179 G HA3 -0.304 3.656 3.960 0.000 0.000 0.233 179 G C 0.360 175.260 174.900 0.001 0.000 1.006 179 G CA 0.428 45.529 45.100 0.001 0.000 0.620 179 G HN 0.814 nan 8.290 nan 0.000 0.511 180 S N 0.429 116.128 115.700 -0.000 0.000 2.602 180 S HA 0.499 4.969 4.470 0.000 0.000 0.246 180 S C 1.154 175.753 174.600 -0.001 0.000 1.009 180 S CA 0.789 58.989 58.200 -0.001 0.000 1.052 180 S CB 0.764 63.963 63.200 -0.002 0.000 0.778 180 S HN 0.407 nan 8.310 nan 0.000 0.455 181 E N 2.444 122.644 120.200 -0.001 0.000 2.047 181 E HA -0.001 4.349 4.350 0.000 0.000 0.191 181 E C 1.566 178.165 176.600 -0.001 0.000 0.987 181 E CA 0.987 57.387 56.400 -0.001 0.000 0.799 181 E CB 0.005 29.704 29.700 -0.001 0.000 0.752 181 E HN 0.419 nan 8.360 nan 0.000 0.449 182 K N 0.195 120.595 120.400 -0.000 0.000 2.417 182 K HA 0.149 4.469 4.320 0.000 0.000 0.196 182 K C 1.328 177.928 176.600 0.000 0.000 1.023 182 K CA 0.149 56.436 56.287 -0.000 0.000 1.122 182 K CB 0.827 33.327 32.500 0.000 0.000 0.850 182 K HN 0.044 nan 8.250 nan 0.000 0.521 183 V N 0.575 120.489 119.914 -0.000 0.000 2.484 183 V HA 0.035 4.155 4.120 0.000 0.000 0.236 183 V C 1.162 177.255 176.094 -0.001 0.000 1.062 183 V CA 0.373 62.673 62.300 -0.000 0.000 1.081 183 V CB -0.015 31.808 31.823 -0.000 0.000 0.751 183 V HN 0.204 nan 8.190 nan 0.000 0.484 184 R N 1.972 122.471 120.500 -0.002 0.000 2.490 184 R HA 0.164 4.504 4.340 0.000 0.000 0.278 184 R C -1.600 174.698 176.300 -0.003 0.000 1.069 184 R CA -1.084 55.014 56.100 -0.003 0.000 1.080 184 R CB 1.142 31.439 30.300 -0.004 0.000 1.030 184 R HN 0.183 nan 8.270 nan 0.000 0.491 185 P HA 0.010 nan 4.420 nan 0.000 0.230 185 P C -0.639 176.659 177.300 -0.004 0.000 1.168 185 P CA 0.523 63.620 63.100 -0.005 0.000 0.793 185 P CB 0.518 32.215 31.700 -0.005 0.000 0.851 186 S N -1.964 113.735 115.700 -0.002 0.000 2.537 186 S HA 0.330 4.800 4.470 0.000 0.000 0.271 186 S C 0.608 175.208 174.600 0.001 0.000 1.148 186 S CA -0.810 57.390 58.200 -0.000 0.000 0.868 186 S CB 0.774 63.974 63.200 -0.000 0.000 1.115 186 S HN -0.152 nan 8.310 nan 0.000 0.461 187 L N 1.544 122.769 121.223 0.002 0.000 1.989 187 L HA -0.029 4.311 4.340 0.000 0.000 0.211 187 L C 3.016 179.887 176.870 0.003 0.000 1.071 187 L CA 1.744 56.586 54.840 0.003 0.000 0.749 187 L CB -0.453 41.608 42.059 0.004 0.000 0.890 187 L HN 0.870 nan 8.230 nan 0.000 0.431 188 R N -0.288 120.214 120.500 0.004 0.000 2.103 188 R HA -0.196 4.144 4.340 0.000 0.000 0.242 188 R C 2.249 178.550 176.300 0.002 0.000 1.142 188 R CA 1.761 57.863 56.100 0.003 0.000 0.960 188 R CB -0.391 29.911 30.300 0.005 0.000 0.858 188 R HN 0.226 nan 8.270 nan 0.000 0.439 189 V N 1.513 121.428 119.914 0.001 0.000 2.913 189 V HA -0.105 4.015 4.120 0.000 0.000 0.260 189 V C 0.622 176.716 176.094 -0.000 0.000 1.098 189 V CA 1.490 63.791 62.300 0.000 0.000 1.121 189 V CB -0.343 31.480 31.823 -0.001 0.000 0.714 189 V HN 0.378 nan 8.190 nan 0.000 0.487 190 N N 0.341 119.042 118.700 0.000 0.000 2.327 190 N HA 0.186 4.926 4.740 0.000 0.000 0.231 190 N C 1.344 176.854 175.510 0.000 0.000 1.130 190 N CA 0.820 53.870 53.050 0.000 0.000 0.845 190 N CB 0.621 39.108 38.487 0.000 0.000 1.073 190 N HN 0.587 nan 8.380 nan 0.000 0.496 191 G N 1.183 109.983 108.800 0.000 0.000 2.196 191 G HA2 -0.329 3.631 3.960 0.000 0.000 0.268 191 G HA3 -0.329 3.631 3.960 0.000 0.000 0.268 191 G C 0.403 175.304 174.900 0.001 0.000 0.975 191 G CA 0.526 45.627 45.100 0.000 0.000 0.648 191 G HN 0.884 nan 8.290 nan 0.000 0.538 192 A N -1.597 121.224 122.820 0.001 0.000 2.632 192 A HA -0.028 4.292 4.320 0.000 0.000 0.294 192 A C 0.780 178.365 177.584 0.002 0.000 1.447 192 A CA 2.093 54.132 52.037 0.002 0.000 0.728 192 A CB -1.666 17.335 19.000 0.003 0.000 1.102 192 A HN 1.257 nan 8.150 nan 0.000 0.422 193 K N -0.790 119.611 120.400 0.001 0.000 2.564 193 K HA 0.546 4.866 4.320 0.000 0.000 0.205 193 K C 0.376 176.977 176.600 0.002 0.000 1.053 193 K CA 0.647 56.935 56.287 0.001 0.000 1.072 193 K CB 1.016 33.516 32.500 0.000 0.000 0.822 193 K HN 1.230 nan 8.250 nan 0.000 0.497 194 A N 0.000 122.821 122.820 0.002 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 0.003 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