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 3g5y_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPVS MSLSLGDTVS ITcHSSQDIS SNIGWLQQAP GKSFKGLIYH DATA SEQUENCE GTNLEDGVPG RFSGSGSGAD YSLTISSLSS EDFVDYYcVQ YGQFPWTFGG DATA SEQUENCE GTSLEIKRAD AAPTVSIFPP STEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE SSTPIVKSFN RNE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.036 0.000 2.045 1 D CA 0.000 54.028 54.000 0.046 0.000 0.868 1 D CB 0.000 40.833 40.800 0.054 0.000 0.688 2 I N 1.169 121.754 120.570 0.026 0.000 2.416 2 I HA 0.184 4.367 4.170 0.022 0.000 0.288 2 I C -0.015 176.111 176.117 0.014 0.000 1.051 2 I CA -0.657 60.646 61.300 0.005 0.000 1.375 2 I CB 0.666 38.646 38.000 -0.033 0.000 1.407 2 I HN 0.173 nan 8.210 nan 0.000 0.516 3 L N 8.686 129.925 121.223 0.027 0.000 2.290 3 L HA 0.341 4.694 4.340 0.022 0.000 0.284 3 L C -0.287 176.608 176.870 0.042 0.000 1.078 3 L CA 0.211 55.081 54.840 0.050 0.000 0.815 3 L CB 0.621 42.723 42.059 0.072 0.000 1.162 3 L HN 0.448 nan 8.230 nan 0.000 0.435 4 M N 4.640 124.269 119.600 0.048 0.000 2.066 4 M HA 0.319 4.812 4.480 0.022 0.000 0.340 4 M C -0.377 175.983 176.300 0.099 0.000 1.053 4 M CA -0.189 55.136 55.300 0.041 0.000 0.983 4 M CB 0.802 33.398 32.600 -0.007 0.000 1.520 4 M HN 0.498 nan 8.290 nan 0.000 0.428 5 T N 3.386 118.022 114.554 0.136 0.000 2.753 5 T HA 0.371 4.734 4.350 0.022 0.000 0.297 5 T C -0.077 174.721 174.700 0.164 0.000 0.981 5 T CA -0.414 61.777 62.100 0.151 0.000 0.956 5 T CB 1.151 70.118 68.868 0.165 0.000 0.936 5 T HN 0.561 nan 8.240 nan 0.000 0.463 6 Q N 2.428 122.321 119.800 0.155 0.000 2.293 6 Q HA 0.611 4.964 4.340 0.022 0.000 0.261 6 Q C -1.078 175.015 176.000 0.154 0.000 0.960 6 Q CA -0.481 55.430 55.803 0.181 0.000 0.882 6 Q CB 0.931 29.783 28.738 0.189 0.000 1.275 6 Q HN 0.594 nan 8.270 nan 0.000 0.445 7 S N 4.323 120.118 115.700 0.158 0.000 2.570 7 S HA 0.647 5.130 4.470 0.022 0.000 0.286 7 S C -2.655 172.004 174.600 0.098 0.000 1.099 7 S CA -1.092 57.175 58.200 0.111 0.000 0.913 7 S CB 1.941 65.195 63.200 0.089 0.000 1.085 7 S HN 0.600 nan 8.310 nan 0.000 0.480 8 P HA 0.205 nan 4.420 nan 0.000 0.276 8 P C 1.120 178.466 177.300 0.076 0.000 1.261 8 P CA -0.577 62.563 63.100 0.066 0.000 0.800 8 P CB 0.474 32.205 31.700 0.053 0.000 1.066 9 V N -1.775 118.183 119.914 0.073 0.000 2.548 9 V HA 0.012 4.145 4.120 0.022 0.000 0.249 9 V C 0.808 176.950 176.094 0.080 0.000 1.055 9 V CA 1.726 64.072 62.300 0.076 0.000 1.065 9 V CB -1.344 30.525 31.823 0.076 0.000 0.681 9 V HN 0.760 nan 8.190 nan 0.000 0.462 10 S N -0.855 114.894 115.700 0.082 0.000 2.550 10 S HA 0.811 5.294 4.470 0.022 0.000 0.270 10 S C -1.149 173.508 174.600 0.095 0.000 1.145 10 S CA -0.640 57.619 58.200 0.098 0.000 0.852 10 S CB 2.348 65.608 63.200 0.101 0.000 1.119 10 S HN 0.408 nan 8.310 nan 0.000 0.465 11 M N 1.736 121.407 119.600 0.119 0.000 2.421 11 M HA 0.645 5.138 4.480 0.022 0.000 0.287 11 M C -1.253 175.145 176.300 0.162 0.000 1.183 11 M CA -0.160 55.209 55.300 0.115 0.000 0.916 11 M CB 2.396 35.050 32.600 0.089 0.000 1.701 11 M HN 0.826 nan 8.290 nan 0.000 0.470 12 S N 4.250 120.038 115.700 0.147 0.000 2.433 12 S HA 0.930 5.413 4.470 0.022 0.000 0.310 12 S C -1.353 173.346 174.600 0.166 0.000 1.097 12 S CA -0.436 57.868 58.200 0.173 0.000 1.103 12 S CB 0.114 63.404 63.200 0.149 0.000 0.992 12 S HN 0.633 nan 8.310 nan 0.000 0.469 13 L N 2.513 123.867 121.223 0.219 0.000 2.403 13 L HA 0.610 4.963 4.340 0.022 0.000 0.253 13 L C -0.150 176.817 176.870 0.162 0.000 1.045 13 L CA -0.785 54.185 54.840 0.217 0.000 0.845 13 L CB 2.024 44.251 42.059 0.280 0.000 1.447 13 L HN 0.446 nan 8.230 nan 0.000 0.411 14 S N 0.416 116.197 115.700 0.135 0.000 2.654 14 S HA 0.569 5.052 4.470 0.022 0.000 0.283 14 S C -0.587 174.128 174.600 0.193 0.000 1.180 14 S CA -0.577 57.664 58.200 0.067 0.000 1.021 14 S CB 1.434 64.651 63.200 0.030 0.000 1.018 14 S HN 0.402 nan 8.310 nan 0.000 0.532 15 L N 2.384 123.679 121.223 0.120 0.000 2.593 15 L HA 0.298 4.651 4.340 0.022 0.000 0.287 15 L C 1.400 178.330 176.870 0.100 0.000 1.243 15 L CA 2.043 56.986 54.840 0.171 0.000 0.890 15 L CB -0.657 41.446 42.059 0.073 0.000 1.134 15 L HN 1.017 nan 8.230 nan 0.000 0.502 16 G N 2.088 110.936 108.800 0.080 0.000 2.199 16 G HA2 -0.255 3.718 3.960 0.022 0.000 0.254 16 G HA3 -0.255 3.718 3.960 0.022 0.000 0.254 16 G C 0.296 175.198 174.900 0.004 0.000 0.982 16 G CA 0.199 45.312 45.100 0.022 0.000 0.632 16 G HN 0.646 nan 8.290 nan 0.000 0.529 17 D N 0.820 121.237 120.400 0.029 0.000 2.357 17 D HA 0.536 5.189 4.640 0.022 0.000 0.242 17 D C 0.539 176.803 176.300 -0.060 0.000 1.153 17 D CA 0.748 54.751 54.000 0.003 0.000 0.918 17 D CB 0.828 41.657 40.800 0.047 0.000 1.181 17 D HN 0.093 nan 8.370 nan 0.000 0.435 18 T N 0.426 114.937 114.554 -0.072 0.000 2.797 18 T HA 0.505 4.868 4.350 0.022 0.000 0.279 18 T C -0.651 173.979 174.700 -0.116 0.000 0.991 18 T CA -0.591 61.439 62.100 -0.118 0.000 0.979 18 T CB 1.579 70.385 68.868 -0.102 0.000 0.943 18 T HN 0.078 nan 8.240 nan 0.000 0.444 19 V N 2.476 122.288 119.914 -0.170 0.000 2.876 19 V HA 0.736 4.870 4.120 0.022 0.000 0.312 19 V C -0.911 175.063 176.094 -0.199 0.000 1.085 19 V CA -0.444 61.760 62.300 -0.159 0.000 0.945 19 V CB 2.557 34.281 31.823 -0.164 0.000 1.017 19 V HN 0.900 nan 8.190 nan 0.000 0.428 20 S N 5.984 121.590 115.700 -0.156 0.000 2.473 20 S HA 0.692 5.175 4.470 0.022 0.000 0.307 20 S C -0.622 173.884 174.600 -0.156 0.000 1.094 20 S CA -0.337 57.758 58.200 -0.175 0.000 1.070 20 S CB 1.262 64.392 63.200 -0.116 0.000 1.019 20 S HN 0.570 nan 8.310 nan 0.000 0.480 21 I N 2.983 123.411 120.570 -0.237 0.000 2.412 21 I HA 0.413 4.596 4.170 0.022 0.000 0.296 21 I C 0.483 176.581 176.117 -0.033 0.000 0.987 21 I CA -0.358 60.859 61.300 -0.138 0.000 1.180 21 I CB 1.947 39.827 38.000 -0.199 0.000 1.340 21 I HN 0.592 nan 8.210 nan 0.000 0.455 22 T N 1.935 116.586 114.554 0.162 0.000 2.885 22 T HA 0.621 4.984 4.350 0.022 0.000 0.285 22 T C -0.771 174.185 174.700 0.428 0.000 1.019 22 T CA -0.656 61.614 62.100 0.284 0.000 1.010 22 T CB 1.455 70.423 68.868 0.167 0.000 1.022 22 T HN 0.549 nan 8.240 nan 0.000 0.466 23 c N 2.411 121.296 118.600 0.475 0.000 2.441 23 c HA 0.662 5.245 4.570 0.022 0.000 0.318 23 c C -0.443 173.811 174.090 0.274 0.000 1.222 23 c CA -0.645 55.863 56.329 0.297 0.000 1.474 23 c CB 0.195 42.752 42.510 0.079 0.000 2.125 23 c HN 1.148 nan 8.230 nan 0.000 0.479 24 H N 1.675 120.823 119.070 0.131 0.000 2.476 24 H HA 0.581 5.150 4.556 0.022 0.000 0.328 24 H C 0.125 175.499 175.328 0.077 0.000 1.073 24 H CA 0.166 56.275 56.048 0.102 0.000 1.229 24 H CB 1.172 30.975 29.762 0.069 0.000 1.432 24 H HN 0.716 nan 8.280 nan 0.000 0.477 25 S N 2.573 118.016 115.700 -0.429 0.000 2.541 25 S HA 0.159 4.642 4.470 0.022 0.000 0.283 25 S C 1.129 175.511 174.600 -0.363 0.000 1.196 25 S CA -0.204 57.829 58.200 -0.279 0.000 1.062 25 S CB 1.451 64.554 63.200 -0.162 0.000 1.009 25 S HN 0.774 nan 8.310 nan 0.000 0.502 26 S N 1.526 117.170 115.700 -0.093 0.000 2.515 26 S HA 0.077 4.561 4.470 0.022 0.000 0.231 26 S C 0.431 175.025 174.600 -0.010 0.000 0.987 26 S CA 0.058 58.266 58.200 0.013 0.000 0.936 26 S CB -0.513 62.719 63.200 0.053 0.000 0.766 26 S HN 0.822 nan 8.310 nan 0.000 0.528 27 Q N 0.297 120.064 119.800 -0.055 0.000 2.456 27 Q HA 0.329 4.683 4.340 0.022 0.000 0.284 27 Q C -1.663 174.297 176.000 -0.066 0.000 1.061 27 Q CA -0.927 54.850 55.803 -0.042 0.000 0.799 27 Q CB 1.354 30.076 28.738 -0.026 0.000 1.445 27 Q HN 0.181 nan 8.270 nan 0.000 0.411 28 D N 2.080 122.453 120.400 -0.044 0.000 2.487 28 D HA 0.008 4.661 4.640 0.022 0.000 0.243 28 D C 0.412 176.685 176.300 -0.045 0.000 1.154 28 D CA 0.610 54.590 54.000 -0.033 0.000 0.876 28 D CB 0.700 41.487 40.800 -0.022 0.000 1.161 28 D HN 0.586 nan 8.370 nan 0.000 0.478 29 I N -0.044 120.504 120.570 -0.036 0.000 4.154 29 I HA 0.132 4.315 4.170 0.022 0.000 0.334 29 I C 0.677 176.712 176.117 -0.137 0.000 1.371 29 I CA -0.473 60.749 61.300 -0.129 0.000 1.110 29 I CB 0.325 38.177 38.000 -0.248 0.000 1.085 29 I HN 0.229 nan 8.210 nan 0.000 0.398 30 S N 1.574 117.258 115.700 -0.026 0.000 3.641 30 S HA -0.250 4.234 4.470 0.022 0.000 0.346 30 S C 0.857 175.422 174.600 -0.058 0.000 1.074 30 S CA 0.851 59.035 58.200 -0.027 0.000 1.026 30 S CB -1.408 61.754 63.200 -0.063 0.000 0.908 30 S HN 0.881 nan 8.310 nan 0.000 0.479 31 S N -0.917 114.780 115.700 -0.005 0.000 3.084 31 S HA -0.174 4.309 4.470 0.022 0.000 0.277 31 S C 0.008 174.396 174.600 -0.353 0.000 1.295 31 S CA 0.944 59.085 58.200 -0.099 0.000 1.170 31 S CB -1.048 62.175 63.200 0.037 0.000 1.412 31 S HN 0.795 nan 8.310 nan 0.000 0.669 32 N N 1.364 119.742 118.700 -0.537 0.000 3.178 32 N HA 0.414 5.167 4.740 0.022 0.000 0.300 32 N C -0.459 174.190 175.510 -1.436 0.000 1.242 32 N CA 0.296 52.741 53.050 -1.008 0.000 1.192 32 N CB 0.045 37.991 38.487 -0.902 0.000 1.463 32 N HN 0.678 nan 8.380 nan 0.000 0.539 33 I N -0.696 119.292 120.570 -0.971 0.000 2.647 33 I HA 0.568 4.751 4.170 0.022 0.000 0.295 33 I C -0.252 175.676 176.117 -0.316 0.000 1.078 33 I CA -0.811 60.018 61.300 -0.785 0.000 1.048 33 I CB 1.872 39.296 38.000 -0.960 0.000 1.239 33 I HN 0.149 nan 8.210 nan 0.000 0.421 34 G N 4.940 113.610 108.800 -0.217 0.000 2.473 34 G HA2 0.555 4.528 3.960 0.022 0.000 0.321 34 G HA3 0.555 4.528 3.960 0.022 0.000 0.321 34 G C -2.336 172.413 174.900 -0.252 0.000 1.200 34 G CA -0.516 44.545 45.100 -0.066 0.000 0.963 34 G HN 0.615 nan 8.290 nan 0.000 0.483 35 W N 0.300 121.661 121.300 0.102 0.000 2.587 35 W HA 0.654 5.326 4.660 0.020 0.000 0.324 35 W C -0.375 176.263 176.519 0.199 0.000 1.040 35 W CA -0.646 56.796 57.345 0.161 0.000 1.222 35 W CB 1.982 31.534 29.460 0.153 0.000 1.381 35 W HN 0.153 nan 8.180 nan 0.000 0.483 36 L N 2.404 123.939 121.223 0.519 0.000 2.342 36 L HA 0.538 4.891 4.340 0.022 0.000 0.271 36 L C -0.177 176.984 176.870 0.484 0.000 1.008 36 L CA -1.169 53.939 54.840 0.447 0.000 0.818 36 L CB 1.923 44.249 42.059 0.445 0.000 1.296 36 L HN 0.376 nan 8.230 nan 0.000 0.427 37 Q N 2.492 122.473 119.800 0.301 0.000 2.309 37 Q HA 0.429 4.783 4.340 0.022 0.000 0.264 37 Q C -1.414 174.587 176.000 0.002 0.000 1.008 37 Q CA -0.611 55.214 55.803 0.036 0.000 0.853 37 Q CB 2.338 31.055 28.738 -0.035 0.000 1.314 37 Q HN 0.610 nan 8.270 nan 0.000 0.448 38 Q N 2.267 121.976 119.800 -0.150 0.000 2.275 38 Q HA 0.571 4.924 4.340 0.022 0.000 0.266 38 Q C -1.686 174.183 176.000 -0.218 0.000 1.002 38 Q CA -0.514 55.121 55.803 -0.280 0.000 0.761 38 Q CB 1.847 30.310 28.738 -0.459 0.000 1.255 38 Q HN 0.786 nan 8.270 nan 0.000 0.446 39 A N 5.426 128.134 122.820 -0.186 0.000 2.454 39 A HA 0.426 4.759 4.320 0.022 0.000 0.260 39 A C -2.312 175.202 177.584 -0.116 0.000 1.106 39 A CA -1.047 50.921 52.037 -0.116 0.000 0.780 39 A CB -0.148 18.802 19.000 -0.082 0.000 1.044 39 A HN 0.559 nan 8.150 nan 0.000 0.498 40 P HA 0.185 nan 4.420 nan 0.000 0.262 40 P C 1.135 178.402 177.300 -0.055 0.000 1.182 40 P CA 1.969 65.044 63.100 -0.040 0.000 0.761 40 P CB 0.581 32.289 31.700 0.012 0.000 0.795 41 G N 1.320 110.080 108.800 -0.066 0.000 2.179 41 G HA2 -0.225 3.748 3.960 0.022 0.000 0.260 41 G HA3 -0.225 3.748 3.960 0.022 0.000 0.260 41 G C 0.401 175.249 174.900 -0.086 0.000 0.977 41 G CA 0.214 45.276 45.100 -0.064 0.000 0.641 41 G HN 0.516 nan 8.290 nan 0.000 0.533 42 K N -0.395 119.928 120.400 -0.129 0.000 2.082 42 K HA 0.798 5.131 4.320 0.022 0.000 0.246 42 K C 0.488 176.939 176.600 -0.249 0.000 1.061 42 K CA -0.024 56.177 56.287 -0.143 0.000 0.952 42 K CB 0.746 33.176 32.500 -0.116 0.000 1.513 42 K HN 0.173 nan 8.250 nan 0.000 0.631 43 S N -0.928 114.632 115.700 -0.234 0.000 2.721 43 S HA 0.682 5.165 4.470 0.022 0.000 0.296 43 S C -0.950 173.399 174.600 -0.418 0.000 1.093 43 S CA -0.646 57.376 58.200 -0.296 0.000 0.959 43 S CB 0.180 63.361 63.200 -0.033 0.000 1.301 43 S HN 0.263 nan 8.310 nan 0.000 0.550 44 F N 1.247 121.185 119.950 -0.019 0.000 2.523 44 F HA 0.628 5.166 4.527 0.019 0.000 0.329 44 F C 0.248 176.050 175.800 0.005 0.000 1.061 44 F CA -0.683 57.315 58.000 -0.002 0.000 0.967 44 F CB 1.457 40.458 39.000 0.002 0.000 1.218 44 F HN 0.401 nan 8.300 nan 0.000 0.480 45 K N 0.595 121.123 120.400 0.215 0.000 2.443 45 K HA 0.623 4.956 4.320 0.022 0.000 0.252 45 K C -0.464 176.221 176.600 0.142 0.000 0.933 45 K CA -0.709 55.651 56.287 0.121 0.000 0.792 45 K CB 1.768 34.296 32.500 0.046 0.000 1.185 45 K HN 0.823 nan 8.250 nan 0.000 0.425 46 G N 4.017 112.877 108.800 0.101 0.000 2.361 46 G HA2 0.210 4.183 3.960 0.022 0.000 0.260 46 G HA3 0.210 4.183 3.960 0.022 0.000 0.260 46 G C 0.405 175.357 174.900 0.086 0.000 1.261 46 G CA -0.404 44.757 45.100 0.102 0.000 0.897 46 G HN 0.664 nan 8.290 nan 0.000 0.499 47 L N 2.065 123.364 121.223 0.127 0.000 2.349 47 L HA 0.431 4.784 4.340 0.022 0.000 0.200 47 L C 0.647 177.576 176.870 0.098 0.000 1.064 47 L CA 0.594 55.463 54.840 0.049 0.000 0.821 47 L CB 0.077 42.148 42.059 0.019 0.000 1.027 47 L HN 0.380 nan 8.230 nan 0.000 0.476 48 I N -1.161 119.531 120.570 0.204 0.000 2.722 48 I HA 0.259 4.443 4.170 0.022 0.000 0.295 48 I C -1.373 174.874 176.117 0.216 0.000 1.161 48 I CA -0.851 60.555 61.300 0.177 0.000 1.032 48 I CB 2.529 40.676 38.000 0.244 0.000 1.244 48 I HN -0.075 nan 8.210 nan 0.000 0.421 49 Y N 2.100 122.416 120.300 0.028 0.000 2.605 49 Y HA 0.581 5.139 4.550 0.013 0.000 0.343 49 Y C -0.003 175.914 175.900 0.028 0.000 1.036 49 Y CA -1.327 56.756 58.100 -0.028 0.000 1.065 49 Y CB 0.637 38.950 38.460 -0.246 0.000 1.288 49 Y HN 0.596 nan 8.280 nan 0.000 0.481 50 H N 1.102 120.302 119.070 0.217 0.000 2.713 50 H HA -0.160 4.412 4.556 0.026 0.000 0.311 50 H C 1.450 176.753 175.328 -0.041 0.000 1.175 50 H CA 1.223 57.310 56.048 0.066 0.000 1.143 50 H CB -1.569 28.244 29.762 0.085 0.000 1.434 50 H HN 1.567 nan 8.280 nan 0.000 0.418 51 G N -1.524 107.306 108.800 0.049 0.000 2.480 51 G HA2 -0.437 3.536 3.960 0.022 0.000 0.246 51 G HA3 -0.437 3.536 3.960 0.022 0.000 0.246 51 G C 1.262 176.266 174.900 0.174 0.000 1.073 51 G CA 1.980 47.140 45.100 0.100 0.000 0.643 51 G HN 1.249 nan 8.290 nan 0.000 0.525 52 T N -3.351 111.238 114.554 0.058 0.000 3.028 52 T HA 0.276 4.639 4.350 0.022 0.000 0.262 52 T C 0.387 175.036 174.700 -0.085 0.000 0.916 52 T CA 0.502 62.616 62.100 0.023 0.000 0.873 52 T CB 0.220 69.110 68.868 0.037 0.000 1.232 52 T HN 0.303 nan 8.240 nan 0.000 0.529 53 N N 2.384 120.921 118.700 -0.271 0.000 2.430 53 N HA 0.373 5.126 4.740 0.022 0.000 0.265 53 N C -0.883 174.410 175.510 -0.363 0.000 1.100 53 N CA -0.306 52.482 53.050 -0.437 0.000 0.961 53 N CB 1.248 39.144 38.487 -0.987 0.000 1.075 53 N HN 0.188 nan 8.380 nan 0.000 0.478 54 L N 2.458 123.597 121.223 -0.139 0.000 2.416 54 L HA 0.056 4.409 4.340 0.022 0.000 0.272 54 L C 1.269 178.171 176.870 0.053 0.000 1.161 54 L CA 0.381 55.204 54.840 -0.029 0.000 0.845 54 L CB 0.249 42.313 42.059 0.009 0.000 1.119 54 L HN 0.300 nan 8.230 nan 0.000 0.464 55 E N 1.700 121.966 120.200 0.111 0.000 2.409 55 E HA 0.004 4.367 4.350 0.022 0.000 0.257 55 E C -0.695 175.946 176.600 0.068 0.000 1.150 55 E CA -0.446 56.041 56.400 0.146 0.000 0.942 55 E CB 0.468 30.231 29.700 0.105 0.000 0.979 55 E HN 0.408 nan 8.360 nan 0.000 0.447 56 D N 0.289 120.722 120.400 0.055 0.000 2.531 56 D HA 0.089 4.742 4.640 0.022 0.000 0.239 56 D C 0.954 177.263 176.300 0.016 0.000 1.144 56 D CA 1.227 55.246 54.000 0.031 0.000 0.869 56 D CB 0.187 40.998 40.800 0.018 0.000 1.160 56 D HN 0.667 nan 8.370 nan 0.000 0.484 57 G N 1.510 110.319 108.800 0.016 0.000 2.160 57 G HA2 -0.241 3.732 3.960 0.022 0.000 0.251 57 G HA3 -0.241 3.732 3.960 0.022 0.000 0.251 57 G C 0.204 175.104 174.900 -0.000 0.000 1.008 57 G CA 0.057 45.164 45.100 0.012 0.000 0.724 57 G HN 0.494 nan 8.290 nan 0.000 0.514 58 V N 1.649 121.558 119.914 -0.009 0.000 2.407 58 V HA 0.439 4.573 4.120 0.022 0.000 0.278 58 V C -1.105 175.018 176.094 0.047 0.000 1.037 58 V CA -1.469 60.802 62.300 -0.048 0.000 0.900 58 V CB 1.419 33.169 31.823 -0.122 0.000 0.983 58 V HN 0.190 nan 8.190 nan 0.000 0.459 59 P HA 0.144 nan 4.420 nan 0.000 0.270 59 P C 1.092 178.511 177.300 0.200 0.000 1.223 59 P CA -0.063 63.143 63.100 0.177 0.000 0.785 59 P CB 0.643 32.480 31.700 0.229 0.000 0.923 60 G N 1.726 110.591 108.800 0.108 0.000 2.559 60 G HA2 -0.224 3.749 3.960 0.022 0.000 0.216 60 G HA3 -0.224 3.749 3.960 0.022 0.000 0.216 60 G C 1.267 176.190 174.900 0.040 0.000 1.126 60 G CA 0.235 45.377 45.100 0.069 0.000 0.778 60 G HN 0.646 nan 8.290 nan 0.000 0.543 61 R N -0.844 119.669 120.500 0.021 0.000 2.237 61 R HA 0.108 4.461 4.340 0.022 0.000 0.219 61 R C 0.021 176.170 176.300 -0.251 0.000 1.080 61 R CA 0.133 56.155 56.100 -0.130 0.000 0.995 61 R CB -0.369 29.802 30.300 -0.216 0.000 0.875 61 R HN 0.240 nan 8.270 nan 0.000 0.462 62 F N 2.360 122.264 119.950 -0.076 0.000 2.420 62 F HA 0.243 4.779 4.527 0.015 0.000 0.352 62 F C 0.426 176.167 175.800 -0.099 0.000 1.108 62 F CA -0.345 57.591 58.000 -0.106 0.000 1.162 62 F CB 1.472 40.428 39.000 -0.072 0.000 1.118 62 F HN 0.086 nan 8.300 nan 0.000 0.510 63 S N 1.655 117.357 115.700 0.003 0.000 2.570 63 S HA 0.918 5.402 4.470 0.022 0.000 0.286 63 S C -0.551 174.012 174.600 -0.061 0.000 1.099 63 S CA -0.914 57.275 58.200 -0.018 0.000 0.913 63 S CB 1.842 65.016 63.200 -0.043 0.000 1.085 63 S HN 0.843 nan 8.310 nan 0.000 0.480 64 G N 0.516 109.309 108.800 -0.012 0.000 2.452 64 G HA2 0.667 4.640 3.960 0.022 0.000 0.324 64 G HA3 0.667 4.640 3.960 0.022 0.000 0.324 64 G C -0.581 174.361 174.900 0.070 0.000 1.214 64 G CA -0.578 44.538 45.100 0.028 0.000 0.947 64 G HN 1.349 nan 8.290 nan 0.000 0.478 65 S N -0.091 115.673 115.700 0.106 0.000 2.661 65 S HA 0.979 5.462 4.470 0.022 0.000 0.285 65 S C -0.018 174.673 174.600 0.151 0.000 1.138 65 S CA -0.162 58.096 58.200 0.096 0.000 0.855 65 S CB 1.930 65.144 63.200 0.024 0.000 1.136 65 S HN 2.519 nan 8.310 nan 0.000 0.484 66 G N -0.075 108.744 108.800 0.031 0.000 2.392 66 G HA2 0.463 4.436 3.960 0.022 0.000 0.677 66 G HA3 0.463 4.436 3.960 0.022 0.000 0.677 66 G C -0.659 174.072 174.900 -0.281 0.000 1.334 66 G CA -0.081 44.896 45.100 -0.205 0.000 0.961 66 G HN 2.280 nan 8.290 nan 0.000 0.616 67 S N -1.156 114.179 115.700 -0.608 0.000 2.611 67 S HA 0.951 5.434 4.470 0.022 0.000 0.268 67 S C 1.157 175.506 174.600 -0.418 0.000 1.156 67 S CA 0.679 58.680 58.200 -0.331 0.000 0.817 67 S CB 1.265 64.396 63.200 -0.114 0.000 1.122 67 S HN 3.033 nan 8.310 nan 0.000 0.466 68 G N 1.661 110.395 108.800 -0.110 0.000 2.815 68 G HA2 -0.067 3.906 3.960 0.022 0.000 0.326 68 G HA3 -0.067 3.906 3.960 0.022 0.000 0.326 68 G C 0.836 175.720 174.900 -0.027 0.000 1.191 68 G CA 1.375 46.436 45.100 -0.065 0.000 0.965 68 G HN 2.171 nan 8.290 nan 0.000 0.564 69 A N -0.338 122.396 122.820 -0.144 0.000 2.508 69 A HA 0.549 4.883 4.320 0.022 0.000 0.250 69 A C 0.170 177.639 177.584 -0.191 0.000 1.208 69 A CA 0.996 52.952 52.037 -0.135 0.000 0.960 69 A CB 0.573 19.440 19.000 -0.221 0.000 1.099 69 A HN 0.494 nan 8.150 nan 0.000 0.542 70 D N -0.632 119.545 120.400 -0.372 0.000 2.788 70 D HA 0.548 5.201 4.640 0.022 0.000 0.247 70 D C -1.751 174.233 176.300 -0.527 0.000 1.236 70 D CA 0.147 54.023 54.000 -0.206 0.000 0.898 70 D CB 1.527 42.296 40.800 -0.051 0.000 1.401 70 D HN 0.214 nan 8.370 nan 0.000 0.549 71 Y N -0.157 120.216 120.300 0.122 0.000 2.562 71 Y HA 0.461 5.024 4.550 0.021 0.000 0.345 71 Y C -0.022 176.061 175.900 0.306 0.000 1.045 71 Y CA -0.714 57.505 58.100 0.198 0.000 1.028 71 Y CB 2.444 41.034 38.460 0.216 0.000 1.297 71 Y HN 0.089 nan 8.280 nan 0.000 0.463 72 S N 1.822 117.761 115.700 0.399 0.000 2.547 72 S HA 0.547 5.031 4.470 0.022 0.000 0.281 72 S C -1.917 172.586 174.600 -0.162 0.000 1.118 72 S CA -0.587 57.699 58.200 0.143 0.000 0.947 72 S CB 1.677 64.888 63.200 0.019 0.000 1.053 72 S HN 0.514 nan 8.310 nan 0.000 0.482 73 L N 3.386 124.150 121.223 -0.765 0.000 2.272 73 L HA 0.672 5.025 4.340 0.022 0.000 0.289 73 L C -0.476 176.063 176.870 -0.553 0.000 1.032 73 L CA 0.494 54.736 54.840 -0.997 0.000 0.810 73 L CB 1.058 42.030 42.059 -1.811 0.000 1.205 73 L HN 0.597 nan 8.230 nan 0.000 0.422 74 T N 6.542 120.871 114.554 -0.375 0.000 2.807 74 T HA 0.610 4.973 4.350 0.022 0.000 0.279 74 T C -0.252 174.232 174.700 -0.362 0.000 0.993 74 T CA -0.113 61.802 62.100 -0.309 0.000 0.970 74 T CB 0.948 69.692 68.868 -0.206 0.000 0.950 74 T HN 0.443 nan 8.240 nan 0.000 0.441 75 I N 2.553 122.863 120.570 -0.433 0.000 2.390 75 I HA 0.299 4.482 4.170 0.022 0.000 0.283 75 I C 0.212 176.089 176.117 -0.399 0.000 1.016 75 I CA -0.567 60.383 61.300 -0.583 0.000 1.151 75 I CB 1.403 38.940 38.000 -0.771 0.000 1.293 75 I HN 0.476 nan 8.210 nan 0.000 0.458 76 S N 3.626 119.129 115.700 -0.329 0.000 2.513 76 S HA 0.228 4.712 4.470 0.022 0.000 0.276 76 S C 0.471 174.949 174.600 -0.204 0.000 1.254 76 S CA -0.323 57.748 58.200 -0.214 0.000 1.053 76 S CB 1.161 64.268 63.200 -0.154 0.000 0.958 76 S HN 0.733 nan 8.310 nan 0.000 0.491 77 S N 2.210 117.821 115.700 -0.150 0.000 3.727 77 S HA -0.148 4.335 4.470 0.022 0.000 0.444 77 S C 0.058 174.578 174.600 -0.132 0.000 0.867 77 S CA -0.280 57.855 58.200 -0.108 0.000 1.324 77 S CB -1.433 61.720 63.200 -0.079 0.000 0.890 77 S HN 0.629 nan 8.310 nan 0.000 0.599 78 L N 2.991 124.126 121.223 -0.147 0.000 2.578 78 L HA 0.111 4.464 4.340 0.022 0.000 0.279 78 L C 1.013 177.863 176.870 -0.034 0.000 1.227 78 L CA 0.402 55.124 54.840 -0.196 0.000 0.900 78 L CB 0.578 42.460 42.059 -0.296 0.000 1.144 78 L HN 0.451 nan 8.230 nan 0.000 0.496 79 S N 0.209 115.886 115.700 -0.037 0.000 2.722 79 S HA 0.199 4.682 4.470 0.022 0.000 0.292 79 S C 1.083 175.820 174.600 0.228 0.000 1.135 79 S CA -0.249 58.004 58.200 0.089 0.000 1.003 79 S CB 1.841 65.076 63.200 0.058 0.000 1.067 79 S HN 0.800 nan 8.310 nan 0.000 0.546 80 S N 1.206 117.049 115.700 0.238 0.000 2.370 80 S HA -0.185 4.298 4.470 0.022 0.000 0.226 80 S C 1.179 175.962 174.600 0.305 0.000 1.033 80 S CA 1.467 59.843 58.200 0.293 0.000 1.011 80 S CB -0.615 62.660 63.200 0.126 0.000 0.852 80 S HN 0.661 nan 8.310 nan 0.000 0.457 81 E N 1.646 121.958 120.200 0.187 0.000 2.409 81 E HA -0.008 4.355 4.350 0.022 0.000 0.198 81 E C 1.144 177.849 176.600 0.176 0.000 1.024 81 E CA 0.941 57.434 56.400 0.157 0.000 0.861 81 E CB -0.321 29.448 29.700 0.115 0.000 0.788 81 E HN 0.608 nan 8.360 nan 0.000 0.521 82 D N -0.482 120.007 120.400 0.148 0.000 2.347 82 D HA -0.063 4.591 4.640 0.022 0.000 0.215 82 D C -0.254 176.060 176.300 0.023 0.000 0.976 82 D CA 0.348 54.403 54.000 0.093 0.000 0.884 82 D CB -0.088 40.632 40.800 -0.133 0.000 0.915 82 D HN 0.202 nan 8.370 nan 0.000 0.526 83 F N 1.528 121.571 119.950 0.154 0.000 2.626 83 F HA 0.153 4.695 4.527 0.024 0.000 0.353 83 F C 0.892 176.758 175.800 0.110 0.000 1.230 83 F CA -0.545 57.540 58.000 0.142 0.000 1.298 83 F CB -0.169 38.884 39.000 0.087 0.000 1.670 83 F HN -0.261 nan 8.300 nan 0.000 0.633 84 V N -3.155 116.872 119.914 0.188 0.000 3.149 84 V HA 0.645 4.778 4.120 0.022 0.000 0.310 84 V C -0.703 175.337 176.094 -0.091 0.000 1.353 84 V CA -1.100 61.206 62.300 0.010 0.000 1.040 84 V CB 1.630 33.388 31.823 -0.108 0.000 1.136 84 V HN -0.078 nan 8.190 nan 0.000 0.477 85 D N -0.129 120.141 120.400 -0.216 0.000 2.229 85 D HA 0.658 5.311 4.640 0.022 0.000 0.249 85 D C -1.430 174.609 176.300 -0.435 0.000 1.027 85 D CA 0.415 54.313 54.000 -0.169 0.000 0.923 85 D CB 1.360 42.170 40.800 0.015 0.000 1.174 85 D HN 0.626 nan 8.370 nan 0.000 0.443 86 Y N 0.141 120.464 120.300 0.038 0.000 2.492 86 Y HA 0.463 5.022 4.550 0.016 0.000 0.346 86 Y C -0.869 175.046 175.900 0.025 0.000 0.997 86 Y CA -0.922 57.282 58.100 0.174 0.000 1.025 86 Y CB 1.674 40.243 38.460 0.181 0.000 1.263 86 Y HN 0.228 nan 8.280 nan 0.000 0.454 87 Y N 0.923 121.546 120.300 0.539 0.000 2.504 87 Y HA 0.538 5.100 4.550 0.020 0.000 0.344 87 Y C -0.184 175.897 175.900 0.303 0.000 1.023 87 Y CA -1.503 56.846 58.100 0.416 0.000 1.020 87 Y CB 1.578 40.259 38.460 0.369 0.000 1.282 87 Y HN 0.828 nan 8.280 nan 0.000 0.454 88 c N 1.266 119.937 118.600 0.119 0.000 2.351 88 c HA 0.930 5.513 4.570 0.022 0.000 0.359 88 c C -0.303 173.644 174.090 -0.238 0.000 1.193 88 c CA -1.004 55.031 56.329 -0.489 0.000 2.270 88 c CB 1.016 42.816 42.510 -1.183 0.000 2.369 88 c HN 0.754 nan 8.230 nan 0.000 0.553 89 V N 3.489 123.144 119.914 -0.432 0.000 2.733 89 V HA 0.633 4.766 4.120 0.022 0.000 0.306 89 V C -1.010 174.755 176.094 -0.548 0.000 1.084 89 V CA -0.043 61.927 62.300 -0.549 0.000 0.905 89 V CB 2.023 33.453 31.823 -0.654 0.000 1.010 89 V HN 1.213 nan 8.190 nan 0.000 0.424 90 Q N 5.735 125.209 119.800 -0.544 0.000 2.271 90 Q HA 0.529 4.883 4.340 0.022 0.000 0.258 90 Q C -0.866 174.759 176.000 -0.625 0.000 0.936 90 Q CA -0.263 55.181 55.803 -0.599 0.000 0.909 90 Q CB 1.336 29.802 28.738 -0.453 0.000 1.253 90 Q HN 0.911 nan 8.270 nan 0.000 0.440 91 Y N 0.569 120.408 120.300 -0.769 0.000 2.713 91 Y HA 0.626 5.189 4.550 0.021 0.000 0.269 91 Y C 1.006 176.500 175.900 -0.678 0.000 1.106 91 Y CA -0.698 56.643 58.100 -1.265 0.000 1.174 91 Y CB 0.306 37.717 38.460 -1.748 0.000 1.186 91 Y HN 0.685 nan 8.280 nan 0.000 0.555 92 G N 0.021 108.514 108.800 -0.511 0.000 2.494 92 G HA2 -0.001 3.972 3.960 0.022 0.000 0.216 92 G HA3 -0.001 3.972 3.960 0.022 0.000 0.216 92 G C 0.234 175.040 174.900 -0.155 0.000 1.140 92 G CA 0.237 45.149 45.100 -0.314 0.000 0.801 92 G HN 0.410 nan 8.290 nan 0.000 0.536 93 Q N -0.595 119.136 119.800 -0.115 0.000 2.359 93 Q HA 0.478 4.831 4.340 0.022 0.000 0.274 93 Q C -1.553 174.460 176.000 0.023 0.000 1.074 93 Q CA -0.887 54.905 55.803 -0.018 0.000 0.810 93 Q CB 1.711 30.456 28.738 0.012 0.000 1.342 93 Q HN 0.058 nan 8.270 nan 0.000 0.427 94 F N 3.596 123.641 119.950 0.158 0.000 2.412 94 F HA 0.360 4.900 4.527 0.023 0.000 0.348 94 F C -1.495 174.312 175.800 0.011 0.000 1.102 94 F CA -1.292 56.724 58.000 0.027 0.000 1.196 94 F CB 0.413 39.358 39.000 -0.092 0.000 1.144 94 F HN 0.357 nan 8.300 nan 0.000 0.541 95 P HA 0.036 nan 4.420 nan 0.000 0.278 95 P C -0.902 176.501 177.300 0.171 0.000 1.238 95 P CA -0.527 62.664 63.100 0.151 0.000 0.794 95 P CB 0.587 32.344 31.700 0.094 0.000 0.955 96 W N 1.829 123.111 121.300 -0.030 0.000 2.193 96 W HA 0.248 4.923 4.660 0.025 0.000 0.338 96 W C 0.924 177.348 176.519 -0.160 0.000 1.310 96 W CA 0.139 57.382 57.345 -0.170 0.000 1.243 96 W CB -0.667 28.673 29.460 -0.200 0.000 1.165 96 W HN 0.354 nan 8.180 nan 0.000 0.566 97 T N -0.121 114.405 114.554 -0.047 0.000 2.896 97 T HA 0.787 5.150 4.350 0.022 0.000 0.297 97 T C -1.134 173.397 174.700 -0.282 0.000 1.108 97 T CA -0.857 61.210 62.100 -0.055 0.000 1.004 97 T CB 1.748 70.635 68.868 0.033 0.000 1.159 97 T HN 0.041 nan 8.240 nan 0.000 0.499 98 F N 0.174 120.135 119.950 0.019 0.000 2.522 98 F HA 0.694 5.232 4.527 0.020 0.000 0.324 98 F C 1.206 177.043 175.800 0.061 0.000 1.077 98 F CA -0.644 57.369 58.000 0.021 0.000 0.944 98 F CB 1.759 40.777 39.000 0.030 0.000 1.175 98 F HN 1.027 nan 8.300 nan 0.000 0.468 99 G N 0.191 109.145 108.800 0.257 0.000 2.594 99 G HA2 0.365 4.338 3.960 0.022 0.000 0.243 99 G HA3 0.365 4.338 3.960 0.022 0.000 0.243 99 G C 0.928 176.039 174.900 0.351 0.000 1.229 99 G CA -0.218 45.022 45.100 0.234 0.000 0.843 99 G HN 0.965 nan 8.290 nan 0.000 0.578 100 G N -0.929 108.022 108.800 0.251 0.000 2.848 100 G HA2 0.488 4.461 3.960 0.022 0.000 0.208 100 G HA3 0.488 4.461 3.960 0.022 0.000 0.208 100 G C 0.985 176.012 174.900 0.213 0.000 1.152 100 G CA 0.883 46.134 45.100 0.251 0.000 0.789 100 G HN 1.939 nan 8.290 nan 0.000 0.531 101 G N -1.775 107.037 108.800 0.021 0.000 2.690 101 G HA2 0.177 4.150 3.960 0.022 0.000 0.686 101 G HA3 0.177 4.150 3.960 0.022 0.000 0.686 101 G C -0.621 174.182 174.900 -0.162 0.000 1.277 101 G CA -0.387 44.416 45.100 -0.496 0.000 0.799 101 G HN 0.665 nan 8.290 nan 0.000 0.613 102 T N 0.373 114.834 114.554 -0.155 0.000 2.921 102 T HA 0.652 5.015 4.350 0.022 0.000 0.297 102 T C -0.147 174.600 174.700 0.078 0.000 1.013 102 T CA 0.212 62.334 62.100 0.037 0.000 0.990 102 T CB 1.754 70.696 68.868 0.123 0.000 1.023 102 T HN 1.296 nan 8.240 nan 0.000 0.447 103 S N 3.509 119.272 115.700 0.105 0.000 2.433 103 S HA 0.681 5.164 4.470 0.022 0.000 0.310 103 S C -0.555 174.161 174.600 0.193 0.000 1.097 103 S CA -0.776 57.510 58.200 0.143 0.000 1.103 103 S CB -0.010 63.271 63.200 0.135 0.000 0.992 103 S HN 0.530 nan 8.310 nan 0.000 0.469 104 L N 4.534 125.907 121.223 0.249 0.000 2.307 104 L HA 0.622 4.975 4.340 0.022 0.000 0.284 104 L C 0.079 177.195 176.870 0.411 0.000 1.023 104 L CA -0.502 54.523 54.840 0.308 0.000 0.810 104 L CB 1.594 43.815 42.059 0.270 0.000 1.231 104 L HN 0.646 nan 8.230 nan 0.000 0.423 105 E N 2.696 123.144 120.200 0.414 0.000 2.288 105 E HA 0.487 4.850 4.350 0.022 0.000 0.268 105 E C -1.174 175.514 176.600 0.146 0.000 0.885 105 E CA -0.785 55.800 56.400 0.309 0.000 0.767 105 E CB 3.596 33.470 29.700 0.291 0.000 1.220 105 E HN 0.449 nan 8.360 nan 0.000 0.427 106 I N 2.048 122.475 120.570 -0.239 0.000 2.385 106 I HA 0.241 4.424 4.170 0.022 0.000 0.294 106 I C -0.412 175.543 176.117 -0.270 0.000 0.988 106 I CA -0.472 60.404 61.300 -0.708 0.000 1.265 106 I CB 0.554 37.802 38.000 -1.254 0.000 1.388 106 I HN 0.345 nan 8.210 nan 0.000 0.480 107 K N 6.830 127.110 120.400 -0.200 0.000 2.258 107 K HA 0.398 4.731 4.320 0.022 0.000 0.264 107 K C -0.363 176.021 176.600 -0.360 0.000 1.007 107 K CA -0.389 55.818 56.287 -0.133 0.000 0.941 107 K CB 0.902 33.392 32.500 -0.018 0.000 0.966 107 K HN 0.558 nan 8.250 nan 0.000 0.480 108 R N -0.061 120.085 120.500 -0.590 0.000 2.712 108 R HA 0.334 4.687 4.340 0.022 0.000 0.272 108 R C -1.590 174.411 176.300 -0.498 0.000 1.032 108 R CA -0.626 55.079 56.100 -0.659 0.000 0.874 108 R CB 1.758 31.409 30.300 -1.082 0.000 1.256 108 R HN 0.765 nan 8.270 nan 0.000 0.468 109 A N 1.610 124.279 122.820 -0.251 0.000 2.386 109 A HA 0.213 4.546 4.320 0.022 0.000 0.248 109 A C -0.579 177.044 177.584 0.064 0.000 1.082 109 A CA -0.115 51.884 52.037 -0.064 0.000 0.789 109 A CB 0.097 19.077 19.000 -0.033 0.000 1.025 109 A HN 0.609 nan 8.150 nan 0.000 0.490 110 D N 0.423 120.939 120.400 0.194 0.000 2.472 110 D HA 0.419 5.072 4.640 0.022 0.000 0.237 110 D C 0.126 176.571 176.300 0.242 0.000 1.141 110 D CA 1.580 55.765 54.000 0.308 0.000 0.875 110 D CB 0.740 41.673 40.800 0.220 0.000 1.192 110 D HN 0.766 nan 8.370 nan 0.000 0.450 111 A N 1.045 124.053 122.820 0.312 0.000 2.427 111 A HA 0.691 5.024 4.320 0.022 0.000 0.298 111 A C -0.449 177.251 177.584 0.194 0.000 1.036 111 A CA -0.696 51.465 52.037 0.207 0.000 0.701 111 A CB 1.472 20.568 19.000 0.161 0.000 1.250 111 A HN 0.558 nan 8.150 nan 0.000 0.412 112 A N 3.626 126.519 122.820 0.122 0.000 2.407 112 A HA 0.701 5.035 4.320 0.022 0.000 0.248 112 A C -2.191 175.399 177.584 0.011 0.000 1.082 112 A CA -1.229 50.831 52.037 0.039 0.000 0.785 112 A CB -0.383 18.652 19.000 0.058 0.000 1.020 112 A HN 0.608 nan 8.150 nan 0.000 0.489 113 P HA 0.164 nan 4.420 nan 0.000 0.271 113 P C -0.471 176.857 177.300 0.047 0.000 1.218 113 P CA 0.118 63.240 63.100 0.037 0.000 0.780 113 P CB 0.497 32.117 31.700 -0.133 0.000 0.901 114 T N 1.902 116.513 114.554 0.096 0.000 2.733 114 T HA 0.307 4.671 4.350 0.022 0.000 0.294 114 T C 0.089 174.851 174.700 0.104 0.000 0.956 114 T CA -0.314 61.835 62.100 0.082 0.000 0.987 114 T CB 0.296 69.215 68.868 0.085 0.000 0.920 114 T HN 0.081 nan 8.240 nan 0.000 0.470 115 V N 3.671 123.625 119.914 0.067 0.000 2.398 115 V HA 0.569 4.702 4.120 0.022 0.000 0.286 115 V C 0.088 176.224 176.094 0.070 0.000 1.026 115 V CA -0.613 61.726 62.300 0.065 0.000 0.868 115 V CB 1.692 33.509 31.823 -0.010 0.000 0.982 115 V HN 0.913 nan 8.190 nan 0.000 0.443 116 S N 4.944 120.723 115.700 0.132 0.000 2.538 116 S HA 0.711 5.194 4.470 0.022 0.000 0.288 116 S C -0.667 173.899 174.600 -0.056 0.000 1.108 116 S CA -0.426 57.804 58.200 0.051 0.000 0.971 116 S CB 1.961 65.333 63.200 0.287 0.000 1.041 116 S HN 0.678 nan 8.310 nan 0.000 0.483 117 I N 2.553 122.914 120.570 -0.348 0.000 2.569 117 I HA 0.683 4.866 4.170 0.022 0.000 0.296 117 I C -1.944 173.799 176.117 -0.623 0.000 1.028 117 I CA -1.085 60.094 61.300 -0.201 0.000 1.082 117 I CB 1.120 39.166 38.000 0.078 0.000 1.264 117 I HN 0.581 nan 8.210 nan 0.000 0.429 118 F N 7.098 127.108 119.950 0.100 0.000 2.557 118 F HA 0.510 5.050 4.527 0.022 0.000 0.316 118 F C -2.251 173.475 175.800 -0.123 0.000 1.141 118 F CA -1.957 56.019 58.000 -0.041 0.000 0.922 118 F CB 1.551 40.541 39.000 -0.015 0.000 1.194 118 F HN 0.242 nan 8.300 nan 0.000 0.443 119 P HA 0.213 nan 4.420 nan 0.000 0.272 119 P C -2.672 174.529 177.300 -0.165 0.000 1.240 119 P CA -1.406 61.454 63.100 -0.400 0.000 0.791 119 P CB 0.013 31.294 31.700 -0.698 0.000 0.978 120 P HA 0.048 nan 4.420 nan 0.000 0.269 120 P C 0.113 177.324 177.300 -0.150 0.000 1.209 120 P CA 0.086 63.039 63.100 -0.245 0.000 0.776 120 P CB 0.062 31.486 31.700 -0.459 0.000 0.876 121 S N -0.026 115.610 115.700 -0.108 0.000 2.592 121 S HA 0.105 4.588 4.470 0.022 0.000 0.271 121 S C 1.453 176.014 174.600 -0.065 0.000 1.326 121 S CA 0.200 58.360 58.200 -0.067 0.000 1.024 121 S CB 0.009 63.177 63.200 -0.053 0.000 0.921 121 S HN 0.601 nan 8.310 nan 0.000 0.527 122 T N 0.016 114.548 114.554 -0.037 0.000 2.759 122 T HA -0.164 4.199 4.350 0.022 0.000 0.269 122 T C 1.259 175.943 174.700 -0.027 0.000 1.042 122 T CA 1.555 63.641 62.100 -0.023 0.000 1.140 122 T CB -0.757 68.106 68.868 -0.008 0.000 0.864 122 T HN 0.718 nan 8.240 nan 0.000 0.455 123 E N 1.257 121.439 120.200 -0.030 0.000 2.058 123 E HA -0.165 4.198 4.350 0.022 0.000 0.194 123 E C 2.393 178.970 176.600 -0.037 0.000 0.997 123 E CA 1.408 57.791 56.400 -0.028 0.000 0.801 123 E CB -0.329 29.355 29.700 -0.027 0.000 0.746 123 E HN 0.694 nan 8.360 nan 0.000 0.450 124 Q N 0.332 120.100 119.800 -0.053 0.000 2.079 124 Q HA -0.144 4.209 4.340 0.022 0.000 0.200 124 Q C 2.111 178.072 176.000 -0.065 0.000 0.974 124 Q CA 0.988 56.751 55.803 -0.066 0.000 0.840 124 Q CB -0.055 28.626 28.738 -0.094 0.000 0.898 124 Q HN 0.306 nan 8.270 nan 0.000 0.430 125 L N 0.635 121.817 121.223 -0.068 0.000 2.187 125 L HA -0.183 4.171 4.340 0.022 0.000 0.213 125 L C 2.664 179.521 176.870 -0.021 0.000 1.100 125 L CA 1.602 56.413 54.840 -0.049 0.000 0.765 125 L CB -0.800 41.238 42.059 -0.035 0.000 0.904 125 L HN 0.451 nan 8.230 nan 0.000 0.437 126 T N -3.704 110.839 114.554 -0.019 0.000 2.929 126 T HA -0.162 4.202 4.350 0.022 0.000 0.271 126 T C 1.875 176.568 174.700 -0.012 0.000 1.085 126 T CA 1.250 63.344 62.100 -0.011 0.000 1.125 126 T CB -0.392 68.470 68.868 -0.010 0.000 0.874 126 T HN 0.451 nan 8.240 nan 0.000 0.494 127 S N 0.234 115.922 115.700 -0.020 0.000 2.562 127 S HA 0.412 4.895 4.470 0.022 0.000 0.221 127 S C 1.944 176.534 174.600 -0.016 0.000 0.975 127 S CA 0.503 58.692 58.200 -0.019 0.000 0.918 127 S CB -0.672 62.513 63.200 -0.026 0.000 0.772 127 S HN 1.328 nan 8.310 nan 0.000 0.531 128 G N -0.227 108.565 108.800 -0.013 0.000 2.176 128 G HA2 -0.048 3.925 3.960 0.022 0.000 0.253 128 G HA3 -0.048 3.925 3.960 0.022 0.000 0.253 128 G C 0.307 175.200 174.900 -0.011 0.000 0.979 128 G CA -0.163 44.935 45.100 -0.005 0.000 0.641 128 G HN 1.197 nan 8.290 nan 0.000 0.530 129 G N -0.970 107.809 108.800 -0.034 0.000 2.537 129 G HA2 0.920 4.893 3.960 0.022 0.000 0.308 129 G HA3 0.920 4.893 3.960 0.022 0.000 0.308 129 G C -0.546 174.289 174.900 -0.109 0.000 1.237 129 G CA -0.040 45.028 45.100 -0.055 0.000 0.968 129 G HN 1.642 nan 8.290 nan 0.000 0.481 130 A N 0.395 123.121 122.820 -0.156 0.000 2.402 130 A HA 0.766 5.099 4.320 0.022 0.000 0.291 130 A C -0.357 177.047 177.584 -0.300 0.000 1.051 130 A CA -0.480 51.364 52.037 -0.322 0.000 0.716 130 A CB 1.524 20.176 19.000 -0.580 0.000 1.223 130 A HN 0.790 nan 8.150 nan 0.000 0.425 131 S N 0.653 116.185 115.700 -0.281 0.000 2.472 131 S HA 0.683 5.166 4.470 0.022 0.000 0.303 131 S C -0.403 174.064 174.600 -0.220 0.000 1.099 131 S CA -0.541 57.523 58.200 -0.227 0.000 1.077 131 S CB 1.652 64.761 63.200 -0.151 0.000 1.031 131 S HN 0.698 nan 8.310 nan 0.000 0.487 132 V N 3.166 122.952 119.914 -0.214 0.000 2.448 132 V HA 0.552 4.685 4.120 0.022 0.000 0.295 132 V C -0.500 175.613 176.094 0.032 0.000 1.025 132 V CA -0.655 61.612 62.300 -0.055 0.000 0.859 132 V CB 1.618 33.412 31.823 -0.049 0.000 0.988 132 V HN 0.672 nan 8.190 nan 0.000 0.431 133 V N 3.521 123.568 119.914 0.223 0.000 2.555 133 V HA 0.504 4.638 4.120 0.022 0.000 0.302 133 V C -0.390 175.871 176.094 0.278 0.000 1.038 133 V CA -0.478 61.918 62.300 0.160 0.000 0.887 133 V CB 1.900 33.660 31.823 -0.106 0.000 0.991 133 V HN 1.007 nan 8.190 nan 0.000 0.434 134 c N 5.939 124.646 118.600 0.178 0.000 2.396 134 c HA 0.748 5.332 4.570 0.022 0.000 0.321 134 c C -0.828 173.197 174.090 -0.109 0.000 1.233 134 c CA -0.701 55.647 56.329 0.032 0.000 1.440 134 c CB 0.095 42.553 42.510 -0.086 0.000 2.110 134 c HN 0.687 nan 8.230 nan 0.000 0.473 135 F N 5.938 126.047 119.950 0.265 0.000 2.415 135 F HA 0.609 5.150 4.527 0.023 0.000 0.348 135 F C -0.028 175.866 175.800 0.156 0.000 1.119 135 F CA -0.896 57.235 58.000 0.218 0.000 1.069 135 F CB 1.086 40.228 39.000 0.237 0.000 1.124 135 F HN 0.218 nan 8.300 nan 0.000 0.472 136 L N 4.997 126.424 121.223 0.340 0.000 2.297 136 L HA 0.390 4.743 4.340 0.022 0.000 0.277 136 L C -0.494 176.627 176.870 0.419 0.000 1.040 136 L CA -0.437 54.550 54.840 0.245 0.000 0.867 136 L CB -0.040 42.057 42.059 0.064 0.000 1.244 136 L HN 0.442 nan 8.230 nan 0.000 0.433 137 N N 2.080 120.975 118.700 0.326 0.000 2.370 137 N HA 0.361 5.114 4.740 0.022 0.000 0.303 137 N C -0.177 175.461 175.510 0.214 0.000 1.103 137 N CA -0.791 52.413 53.050 0.257 0.000 0.848 137 N CB 1.163 39.737 38.487 0.144 0.000 1.235 137 N HN 0.346 nan 8.380 nan 0.000 0.496 138 N N -0.364 118.379 118.700 0.072 0.000 2.727 138 N HA -0.208 4.545 4.740 0.022 0.000 0.251 138 N C -1.286 174.257 175.510 0.055 0.000 1.040 138 N CA 0.619 53.665 53.050 -0.007 0.000 0.712 138 N CB -1.634 36.857 38.487 0.008 0.000 0.912 138 N HN 0.482 nan 8.380 nan 0.000 0.545 139 F N -1.977 118.001 119.950 0.048 0.000 2.523 139 F HA 0.835 5.376 4.527 0.023 0.000 0.329 139 F C -0.205 175.724 175.800 0.215 0.000 1.061 139 F CA -1.429 56.567 58.000 -0.007 0.000 0.967 139 F CB 1.251 40.063 39.000 -0.315 0.000 1.218 139 F HN 0.025 nan 8.300 nan 0.000 0.480 140 Y N 2.485 122.978 120.300 0.320 0.000 2.482 140 Y HA 0.513 5.076 4.550 0.022 0.000 0.334 140 Y C -2.923 173.259 175.900 0.469 0.000 1.091 140 Y CA -2.373 55.947 58.100 0.368 0.000 1.027 140 Y CB 2.473 41.046 38.460 0.188 0.000 1.306 140 Y HN 0.515 nan 8.280 nan 0.000 0.446 141 P HA 0.164 nan 4.420 nan 0.000 0.289 141 P C -0.069 177.138 177.300 -0.154 0.000 1.299 141 P CA -0.186 62.425 63.100 -0.815 0.000 0.766 141 P CB 1.338 32.653 31.700 -0.641 0.000 1.226 142 K N -0.674 119.453 120.400 -0.455 0.000 2.147 142 K HA -0.100 4.234 4.320 0.022 0.000 0.205 142 K C -0.032 176.491 176.600 -0.128 0.000 1.049 142 K CA 1.123 57.080 56.287 -0.549 0.000 0.936 142 K CB -0.392 31.513 32.500 -0.991 0.000 0.722 142 K HN 0.385 nan 8.250 nan 0.000 0.446 143 D N 0.968 121.272 120.400 -0.160 0.000 2.371 143 D HA 0.147 4.800 4.640 0.022 0.000 0.256 143 D C -0.430 175.808 176.300 -0.103 0.000 1.193 143 D CA 0.500 54.401 54.000 -0.165 0.000 0.881 143 D CB 0.785 41.472 40.800 -0.188 0.000 1.143 143 D HN 0.201 nan 8.370 nan 0.000 0.473 144 I N 2.014 122.482 120.570 -0.170 0.000 3.004 144 I HA 0.303 4.486 4.170 0.022 0.000 0.305 144 I C -1.313 174.674 176.117 -0.217 0.000 1.312 144 I CA -0.750 60.416 61.300 -0.223 0.000 0.992 144 I CB 2.050 39.715 38.000 -0.558 0.000 1.282 144 I HN 0.156 nan 8.210 nan 0.000 0.449 145 N N 2.916 121.502 118.700 -0.189 0.000 2.229 145 N HA 0.681 5.434 4.740 0.022 0.000 0.298 145 N C -1.809 173.610 175.510 -0.152 0.000 1.114 145 N CA -0.501 52.460 53.050 -0.148 0.000 0.776 145 N CB 2.892 41.312 38.487 -0.111 0.000 1.501 145 N HN 0.235 nan 8.380 nan 0.000 0.474 146 V N 1.124 120.966 119.914 -0.120 0.000 2.680 146 V HA 0.591 4.725 4.120 0.022 0.000 0.309 146 V C -1.168 174.847 176.094 -0.131 0.000 1.052 146 V CA -0.421 61.787 62.300 -0.154 0.000 0.908 146 V CB 1.640 33.382 31.823 -0.134 0.000 1.001 146 V HN 0.616 nan 8.190 nan 0.000 0.431 147 K N 4.908 125.176 120.400 -0.221 0.000 2.513 147 K HA 0.428 4.761 4.320 0.022 0.000 0.251 147 K C -2.106 174.347 176.600 -0.245 0.000 0.939 147 K CA -0.603 55.604 56.287 -0.133 0.000 0.793 147 K CB 1.664 34.111 32.500 -0.087 0.000 1.241 147 K HN 0.683 nan 8.250 nan 0.000 0.431 148 W N 3.542 124.838 121.300 -0.007 0.000 2.433 148 W HA 0.427 5.100 4.660 0.022 0.000 0.315 148 W C -0.251 176.247 176.519 -0.036 0.000 1.087 148 W CA -0.551 56.791 57.345 -0.005 0.000 1.205 148 W CB 1.502 30.974 29.460 0.020 0.000 1.288 148 W HN 0.242 nan 8.180 nan 0.000 0.504 149 K N 4.053 124.569 120.400 0.193 0.000 2.324 149 K HA 0.611 4.944 4.320 0.022 0.000 0.253 149 K C -0.957 175.621 176.600 -0.036 0.000 0.932 149 K CA -0.863 55.452 56.287 0.046 0.000 0.799 149 K CB 2.147 34.629 32.500 -0.030 0.000 1.154 149 K HN 0.348 nan 8.250 nan 0.000 0.425 150 I N 2.740 123.211 120.570 -0.165 0.000 2.382 150 I HA 0.084 4.267 4.170 0.022 0.000 0.286 150 I C -0.455 175.407 176.117 -0.424 0.000 1.002 150 I CA -0.471 60.569 61.300 -0.433 0.000 1.135 150 I CB 1.456 39.188 38.000 -0.447 0.000 1.288 150 I HN 0.644 nan 8.210 nan 0.000 0.448 151 D N 5.755 125.896 120.400 -0.432 0.000 2.702 151 D HA -0.221 4.432 4.640 0.022 0.000 0.233 151 D C 1.214 177.423 176.300 -0.152 0.000 1.164 151 D CA 1.702 55.565 54.000 -0.229 0.000 0.638 151 D CB -0.717 40.023 40.800 -0.100 0.000 1.041 151 D HN 1.137 nan 8.370 nan 0.000 0.422 152 G N -1.069 107.643 108.800 -0.147 0.000 2.253 152 G HA2 -0.312 3.661 3.960 0.022 0.000 0.251 152 G HA3 -0.312 3.661 3.960 0.022 0.000 0.251 152 G C 0.375 175.228 174.900 -0.078 0.000 0.998 152 G CA 0.638 45.681 45.100 -0.095 0.000 0.621 152 G HN 0.923 nan 8.290 nan 0.000 0.524 153 S N 0.993 116.635 115.700 -0.096 0.000 2.457 153 S HA 0.525 5.008 4.470 0.022 0.000 0.289 153 S C 0.384 174.954 174.600 -0.050 0.000 1.163 153 S CA -0.239 57.918 58.200 -0.071 0.000 1.078 153 S CB 0.725 63.875 63.200 -0.083 0.000 0.987 153 S HN 0.374 nan 8.310 nan 0.000 0.482 154 E N 2.279 122.468 120.200 -0.019 0.000 2.452 154 E HA 0.047 4.410 4.350 0.022 0.000 0.261 154 E C -0.118 176.496 176.600 0.024 0.000 0.987 154 E CA 0.215 56.623 56.400 0.014 0.000 0.926 154 E CB 0.403 30.111 29.700 0.014 0.000 0.934 154 E HN 0.355 nan 8.360 nan 0.000 0.452 155 R N 2.405 122.949 120.500 0.073 0.000 2.435 155 R HA 0.066 4.419 4.340 0.022 0.000 0.308 155 R C 0.032 176.395 176.300 0.104 0.000 0.975 155 R CA -0.243 55.895 56.100 0.063 0.000 0.867 155 R CB 0.947 31.269 30.300 0.037 0.000 1.171 155 R HN 0.476 nan 8.270 nan 0.000 0.470 156 Q N 2.754 122.595 119.800 0.068 0.000 2.084 156 Q HA 0.235 4.589 4.340 0.022 0.000 0.194 156 Q C -0.268 175.767 176.000 0.058 0.000 0.969 156 Q CA 1.123 56.972 55.803 0.076 0.000 0.829 156 Q CB 0.288 29.058 28.738 0.054 0.000 0.904 156 Q HN 0.617 nan 8.270 nan 0.000 0.464 157 N N -0.070 118.649 118.700 0.031 0.000 2.482 157 N HA 0.273 5.026 4.740 0.022 0.000 0.260 157 N C 0.351 175.855 175.510 -0.009 0.000 1.236 157 N CA 1.191 54.251 53.050 0.017 0.000 0.938 157 N CB 0.859 39.354 38.487 0.013 0.000 1.128 157 N HN 0.553 nan 8.380 nan 0.000 0.448 158 G N -0.676 108.117 108.800 -0.012 0.000 2.143 158 G HA2 -0.230 3.743 3.960 0.022 0.000 0.249 158 G HA3 -0.230 3.743 3.960 0.022 0.000 0.249 158 G C -0.330 174.526 174.900 -0.073 0.000 0.981 158 G CA 0.110 45.187 45.100 -0.040 0.000 0.665 158 G HN 0.440 nan 8.290 nan 0.000 0.528 159 V N 1.121 121.011 119.914 -0.039 0.000 2.483 159 V HA 0.729 4.862 4.120 0.022 0.000 0.295 159 V C 0.523 176.643 176.094 0.043 0.000 1.035 159 V CA -0.766 61.513 62.300 -0.034 0.000 0.896 159 V CB 1.842 33.685 31.823 0.033 0.000 0.986 159 V HN 0.298 nan 8.190 nan 0.000 0.447 160 L N 4.881 126.135 121.223 0.051 0.000 2.341 160 L HA 0.626 4.979 4.340 0.022 0.000 0.278 160 L C -0.425 176.533 176.870 0.145 0.000 1.005 160 L CA -0.504 54.387 54.840 0.085 0.000 0.818 160 L CB 1.671 43.758 42.059 0.047 0.000 1.259 160 L HN 0.586 nan 8.230 nan 0.000 0.418 161 N N 1.562 120.370 118.700 0.180 0.000 2.284 161 N HA 0.507 5.260 4.740 0.022 0.000 0.300 161 N C -1.223 174.431 175.510 0.241 0.000 1.047 161 N CA -0.373 52.834 53.050 0.263 0.000 0.821 161 N CB 2.481 41.171 38.487 0.339 0.000 1.337 161 N HN 0.456 nan 8.380 nan 0.000 0.482 162 S N 0.951 116.819 115.700 0.279 0.000 2.540 162 S HA 0.749 5.232 4.470 0.022 0.000 0.275 162 S C -1.867 172.943 174.600 0.350 0.000 1.123 162 S CA -0.831 57.443 58.200 0.124 0.000 0.907 162 S CB 0.737 63.983 63.200 0.077 0.000 1.081 162 S HN 0.565 nan 8.310 nan 0.000 0.476 163 W N 1.708 123.092 121.300 0.140 0.000 2.962 163 W HA 0.735 5.408 4.660 0.021 0.000 0.341 163 W C -0.252 176.349 176.519 0.136 0.000 1.155 163 W CA -0.900 56.543 57.345 0.164 0.000 1.165 163 W CB 0.010 29.585 29.460 0.191 0.000 1.435 163 W HN 0.667 nan 8.180 nan 0.000 0.546 164 T N -0.707 114.059 114.554 0.354 0.000 2.874 164 T HA 0.297 4.660 4.350 0.022 0.000 0.281 164 T C -0.032 174.839 174.700 0.285 0.000 0.994 164 T CA -0.636 61.585 62.100 0.202 0.000 1.015 164 T CB 1.061 69.999 68.868 0.115 0.000 1.028 164 T HN 0.481 nan 8.240 nan 0.000 0.523 165 D N 0.859 121.355 120.400 0.161 0.000 2.360 165 D HA 0.071 4.724 4.640 0.022 0.000 0.242 165 D C 0.429 176.738 176.300 0.015 0.000 1.184 165 D CA -0.152 53.947 54.000 0.164 0.000 0.930 165 D CB 0.477 41.327 40.800 0.083 0.000 1.161 165 D HN 0.687 nan 8.370 nan 0.000 0.447 166 Q N 0.943 120.688 119.800 -0.091 0.000 2.269 166 Q HA -0.083 4.270 4.340 0.022 0.000 0.300 166 Q C -0.619 175.214 176.000 -0.278 0.000 1.070 166 Q CA 0.086 55.582 55.803 -0.511 0.000 0.957 166 Q CB 0.402 28.915 28.738 -0.375 0.000 1.131 166 Q HN 0.276 nan 8.270 nan 0.000 0.377 167 D N 1.445 121.656 120.400 -0.315 0.000 2.458 167 D HA -0.049 4.605 4.640 0.022 0.000 0.243 167 D C 0.956 177.175 176.300 -0.136 0.000 1.146 167 D CA 0.598 54.490 54.000 -0.181 0.000 0.877 167 D CB 0.869 41.565 40.800 -0.172 0.000 1.176 167 D HN 0.590 nan 8.370 nan 0.000 0.461 168 S N 3.273 118.922 115.700 -0.085 0.000 2.474 168 S HA -0.139 4.344 4.470 0.022 0.000 0.235 168 S C 1.322 175.887 174.600 -0.059 0.000 0.997 168 S CA 0.748 58.915 58.200 -0.056 0.000 0.949 168 S CB -0.019 63.163 63.200 -0.031 0.000 0.766 168 S HN 0.508 nan 8.310 nan 0.000 0.517 169 K N 0.938 121.296 120.400 -0.070 0.000 2.214 169 K HA 0.063 4.396 4.320 0.022 0.000 0.201 169 K C 0.890 177.443 176.600 -0.078 0.000 1.049 169 K CA 1.120 57.369 56.287 -0.062 0.000 0.978 169 K CB 0.013 32.483 32.500 -0.051 0.000 0.842 169 K HN 0.564 nan 8.250 nan 0.000 0.474 170 D N -0.948 119.394 120.400 -0.097 0.000 2.469 170 D HA 0.074 4.727 4.640 0.022 0.000 0.215 170 D C -0.206 176.004 176.300 -0.150 0.000 1.154 170 D CA -0.076 53.860 54.000 -0.107 0.000 0.832 170 D CB 0.605 41.356 40.800 -0.082 0.000 1.008 170 D HN -0.117 nan 8.370 nan 0.000 0.506 171 S N -0.763 114.829 115.700 -0.180 0.000 3.476 171 S HA -0.194 4.290 4.470 0.022 0.000 0.309 171 S C 0.669 175.117 174.600 -0.253 0.000 1.222 171 S CA 1.165 59.224 58.200 -0.236 0.000 0.922 171 S CB -2.623 60.418 63.200 -0.264 0.000 1.023 171 S HN 0.859 nan 8.310 nan 0.000 0.591 172 T N -1.334 113.067 114.554 -0.255 0.000 2.862 172 T HA 0.723 5.086 4.350 0.022 0.000 0.276 172 T C -0.203 174.134 174.700 -0.605 0.000 0.974 172 T CA -0.570 61.376 62.100 -0.256 0.000 0.966 172 T CB 0.870 69.654 68.868 -0.140 0.000 1.072 172 T HN 0.185 nan 8.240 nan 0.000 0.538 173 Y N -0.793 119.259 120.300 -0.414 0.000 2.549 173 Y HA 0.661 5.225 4.550 0.023 0.000 0.339 173 Y C 0.508 175.924 175.900 -0.806 0.000 1.053 173 Y CA -0.840 56.904 58.100 -0.593 0.000 1.105 173 Y CB 2.565 40.575 38.460 -0.750 0.000 1.258 173 Y HN 0.761 nan 8.280 nan 0.000 0.478 174 S N 2.235 117.841 115.700 -0.157 0.000 2.569 174 S HA 0.679 5.162 4.470 0.022 0.000 0.280 174 S C -1.396 173.452 174.600 0.412 0.000 1.111 174 S CA -0.897 57.378 58.200 0.125 0.000 0.887 174 S CB 1.913 65.172 63.200 0.100 0.000 1.095 174 S HN 0.648 nan 8.310 nan 0.000 0.476 175 M N 2.298 122.223 119.600 0.542 0.000 2.386 175 M HA 0.597 5.090 4.480 0.022 0.000 0.293 175 M C -1.353 175.219 176.300 0.453 0.000 1.120 175 M CA -0.298 55.307 55.300 0.509 0.000 0.909 175 M CB 1.974 34.853 32.600 0.466 0.000 1.661 175 M HN 0.626 nan 8.290 nan 0.000 0.452 176 S N 2.405 118.359 115.700 0.423 0.000 2.482 176 S HA 0.702 5.185 4.470 0.022 0.000 0.303 176 S C -1.312 173.447 174.600 0.266 0.000 1.091 176 S CA -0.438 57.983 58.200 0.368 0.000 1.057 176 S CB 1.729 65.191 63.200 0.438 0.000 1.031 176 S HN 0.732 nan 8.310 nan 0.000 0.485 177 S N 3.009 118.838 115.700 0.216 0.000 2.647 177 S HA 0.624 5.107 4.470 0.022 0.000 0.300 177 S C -1.145 173.666 174.600 0.352 0.000 1.129 177 S CA -0.439 57.954 58.200 0.322 0.000 1.029 177 S CB 1.091 64.527 63.200 0.393 0.000 1.007 177 S HN 0.754 nan 8.310 nan 0.000 0.484 178 T N 5.399 120.074 114.554 0.201 0.000 2.809 178 T HA 0.385 4.749 4.350 0.022 0.000 0.296 178 T C -0.700 173.897 174.700 -0.171 0.000 1.015 178 T CA -0.395 61.721 62.100 0.025 0.000 0.954 178 T CB 0.809 69.671 68.868 -0.011 0.000 0.950 178 T HN 0.543 nan 8.240 nan 0.000 0.450 179 L N 4.302 125.208 121.223 -0.529 0.000 2.265 179 L HA 0.576 4.930 4.340 0.022 0.000 0.288 179 L C -0.197 176.443 176.870 -0.384 0.000 1.058 179 L CA 0.411 54.837 54.840 -0.689 0.000 0.809 179 L CB 0.719 41.913 42.059 -1.442 0.000 1.179 179 L HN 0.516 nan 8.230 nan 0.000 0.429 180 T N 6.662 121.072 114.554 -0.239 0.000 2.807 180 T HA 0.685 5.048 4.350 0.022 0.000 0.279 180 T C -0.362 174.274 174.700 -0.107 0.000 0.993 180 T CA -0.346 61.659 62.100 -0.160 0.000 0.970 180 T CB 0.957 69.759 68.868 -0.110 0.000 0.950 180 T HN 0.499 nan 8.240 nan 0.000 0.441 181 L N 1.777 122.953 121.223 -0.078 0.000 2.309 181 L HA 0.629 4.982 4.340 0.022 0.000 0.261 181 L C 0.839 177.710 176.870 0.001 0.000 1.021 181 L CA -1.421 53.417 54.840 -0.004 0.000 0.823 181 L CB 1.919 44.028 42.059 0.084 0.000 1.366 181 L HN 0.655 nan 8.230 nan 0.000 0.423 182 T N -2.880 111.695 114.554 0.035 0.000 2.932 182 T HA 0.042 4.405 4.350 0.022 0.000 0.312 182 T C 0.902 175.647 174.700 0.075 0.000 1.071 182 T CA -0.318 61.805 62.100 0.038 0.000 1.128 182 T CB 1.093 69.987 68.868 0.043 0.000 0.984 182 T HN 0.754 nan 8.240 nan 0.000 0.549 183 K N 1.117 121.550 120.400 0.055 0.000 2.074 183 K HA -0.233 4.101 4.320 0.022 0.000 0.209 183 K C 1.459 178.149 176.600 0.151 0.000 1.048 183 K CA 2.144 58.494 56.287 0.104 0.000 0.926 183 K CB -0.319 32.216 32.500 0.059 0.000 0.713 183 K HN 0.682 nan 8.250 nan 0.000 0.444 184 D N 0.544 121.001 120.400 0.096 0.000 2.116 184 D HA -0.202 4.451 4.640 0.022 0.000 0.193 184 D C 1.814 178.172 176.300 0.097 0.000 0.998 184 D CA 1.246 55.293 54.000 0.079 0.000 0.836 184 D CB -0.182 40.648 40.800 0.049 0.000 0.951 184 D HN 0.419 nan 8.370 nan 0.000 0.449 185 E N -0.830 119.447 120.200 0.129 0.000 2.106 185 E HA -0.200 4.163 4.350 0.022 0.000 0.192 185 E C 2.070 178.845 176.600 0.292 0.000 0.984 185 E CA 0.465 56.973 56.400 0.180 0.000 0.806 185 E CB -0.106 29.703 29.700 0.182 0.000 0.750 185 E HN 0.303 nan 8.360 nan 0.000 0.458 186 Y N 1.749 122.143 120.300 0.157 0.000 2.165 186 Y HA -0.181 4.383 4.550 0.022 0.000 0.286 186 Y C 1.573 177.600 175.900 0.212 0.000 1.155 186 Y CA 1.978 60.193 58.100 0.191 0.000 1.164 186 Y CB 0.013 38.493 38.460 0.033 0.000 0.978 186 Y HN 0.036 nan 8.280 nan 0.000 0.513 187 E N -0.412 119.836 120.200 0.080 0.000 2.511 187 E HA -0.048 4.315 4.350 0.022 0.000 0.196 187 E C 1.806 178.361 176.600 -0.074 0.000 1.066 187 E CA 0.011 56.392 56.400 -0.032 0.000 0.871 187 E CB 0.016 29.753 29.700 0.061 0.000 0.863 187 E HN 0.478 nan 8.360 nan 0.000 0.520 188 R N 0.122 120.557 120.500 -0.110 0.000 2.297 188 R HA 0.077 4.430 4.340 0.022 0.000 0.197 188 R C 0.393 176.366 176.300 -0.545 0.000 0.943 188 R CA 0.497 56.411 56.100 -0.310 0.000 1.038 188 R CB 0.315 30.375 30.300 -0.401 0.000 0.957 188 R HN 0.172 nan 8.270 nan 0.000 0.484 189 H N -1.926 117.106 119.070 -0.063 0.000 2.894 189 H HA 0.143 4.712 4.556 0.022 0.000 0.368 189 H C -0.059 175.183 175.328 -0.143 0.000 1.181 189 H CA -0.668 55.305 56.048 -0.126 0.000 1.146 189 H CB 2.003 31.646 29.762 -0.198 0.000 1.839 189 H HN -0.149 nan 8.280 nan 0.000 0.557 190 N N 0.084 118.748 118.700 -0.061 0.000 2.591 190 N HA -0.071 4.682 4.740 0.022 0.000 0.200 190 N C -0.130 175.293 175.510 -0.146 0.000 1.040 190 N CA 0.445 53.456 53.050 -0.065 0.000 0.911 190 N CB 0.545 39.001 38.487 -0.052 0.000 1.259 190 N HN 0.480 nan 8.380 nan 0.000 0.438 191 S N -0.864 114.640 115.700 -0.327 0.000 2.525 191 S HA 0.480 4.963 4.470 0.022 0.000 0.290 191 S C -1.259 172.865 174.600 -0.793 0.000 1.152 191 S CA -0.634 57.333 58.200 -0.389 0.000 1.072 191 S CB 0.987 64.046 63.200 -0.234 0.000 1.027 191 S HN 0.201 nan 8.310 nan 0.000 0.500 192 Y N 0.556 120.573 120.300 -0.472 0.000 2.338 192 Y HA 0.514 5.077 4.550 0.022 0.000 0.333 192 Y C 0.149 175.938 175.900 -0.186 0.000 0.968 192 Y CA -0.585 57.304 58.100 -0.351 0.000 1.123 192 Y CB 2.542 40.665 38.460 -0.561 0.000 1.165 192 Y HN 0.730 nan 8.280 nan 0.000 0.452 193 T N 2.576 117.187 114.554 0.095 0.000 2.848 193 T HA 0.303 4.666 4.350 0.022 0.000 0.285 193 T C -1.237 173.414 174.700 -0.083 0.000 0.995 193 T CA -0.543 61.562 62.100 0.009 0.000 0.970 193 T CB 1.127 69.960 68.868 -0.057 0.000 0.976 193 T HN 0.721 nan 8.240 nan 0.000 0.441 194 c N 4.062 122.477 118.600 -0.308 0.000 2.303 194 c HA 0.587 5.170 4.570 0.022 0.000 0.326 194 c C -0.274 173.593 174.090 -0.372 0.000 1.285 194 c CA -0.407 55.516 56.329 -0.678 0.000 1.675 194 c CB -0.624 41.454 42.510 -0.720 0.000 2.289 194 c HN 0.910 nan 8.230 nan 0.000 0.512 195 E N 3.935 123.926 120.200 -0.349 0.000 2.199 195 E HA 0.566 4.929 4.350 0.022 0.000 0.265 195 E C -0.771 175.699 176.600 -0.215 0.000 0.882 195 E CA -0.318 55.952 56.400 -0.217 0.000 0.759 195 E CB 1.879 31.487 29.700 -0.154 0.000 1.148 195 E HN 0.807 nan 8.360 nan 0.000 0.412 196 A N 2.841 125.556 122.820 -0.176 0.000 2.260 196 A HA 0.456 4.789 4.320 0.022 0.000 0.314 196 A C -0.233 177.271 177.584 -0.133 0.000 1.257 196 A CA -0.474 51.457 52.037 -0.177 0.000 0.871 196 A CB 0.754 19.642 19.000 -0.186 0.000 1.166 196 A HN 0.475 nan 8.150 nan 0.000 0.522 197 T N 3.480 117.958 114.554 -0.127 0.000 2.771 197 T HA 0.517 4.880 4.350 0.022 0.000 0.281 197 T C -0.555 174.113 174.700 -0.054 0.000 0.982 197 T CA -0.007 62.043 62.100 -0.084 0.000 0.978 197 T CB 0.218 69.035 68.868 -0.086 0.000 0.930 197 T HN 0.725 nan 8.240 nan 0.000 0.447 198 H N 1.961 120.940 119.070 -0.151 0.000 3.012 198 H HA 0.244 4.813 4.556 0.022 0.000 0.367 198 H C 0.791 176.066 175.328 -0.088 0.000 1.211 198 H CA -0.710 55.247 56.048 -0.152 0.000 1.139 198 H CB 1.880 31.531 29.762 -0.185 0.000 1.838 198 H HN 0.642 nan 8.280 nan 0.000 0.550 199 K N 0.639 120.697 120.400 -0.571 0.000 2.211 199 K HA -0.121 4.212 4.320 0.022 0.000 0.204 199 K C 1.095 177.620 176.600 -0.126 0.000 1.047 199 K CA 2.141 58.240 56.287 -0.312 0.000 0.935 199 K CB -0.260 32.038 32.500 -0.337 0.000 0.728 199 K HN 0.508 nan 8.250 nan 0.000 0.452 200 T N -2.013 112.539 114.554 -0.003 0.000 3.139 200 T HA -0.029 4.334 4.350 0.022 0.000 0.267 200 T C 0.663 175.404 174.700 0.068 0.000 1.164 200 T CA 0.454 62.625 62.100 0.118 0.000 1.075 200 T CB -0.086 68.945 68.868 0.271 0.000 0.904 200 T HN 0.215 nan 8.240 nan 0.000 0.540 201 S N -0.367 115.353 115.700 0.034 0.000 2.537 201 S HA 0.458 4.941 4.470 0.022 0.000 0.271 201 S C 0.916 175.509 174.600 -0.011 0.000 1.148 201 S CA -0.120 58.087 58.200 0.013 0.000 0.868 201 S CB 1.505 64.715 63.200 0.018 0.000 1.115 201 S HN 0.298 nan 8.310 nan 0.000 0.461 202 S N 1.674 117.365 115.700 -0.015 0.000 2.453 202 S HA 0.081 4.564 4.470 0.022 0.000 0.231 202 S C 0.830 175.415 174.600 -0.025 0.000 1.005 202 S CA 0.929 59.115 58.200 -0.023 0.000 0.949 202 S CB -0.767 62.421 63.200 -0.020 0.000 0.774 202 S HN 0.988 nan 8.310 nan 0.000 0.510 203 T N 1.401 115.943 114.554 -0.021 0.000 2.902 203 T HA 0.593 4.956 4.350 0.022 0.000 0.283 203 T C -3.020 171.662 174.700 -0.030 0.000 1.009 203 T CA -2.296 59.788 62.100 -0.026 0.000 1.051 203 T CB 1.216 70.070 68.868 -0.022 0.000 0.999 203 T HN 0.025 nan 8.240 nan 0.000 0.474 204 P HA 0.180 nan 4.420 nan 0.000 0.266 204 P C -0.409 176.860 177.300 -0.051 0.000 1.195 204 P CA -0.282 62.785 63.100 -0.054 0.000 0.768 204 P CB 0.481 32.141 31.700 -0.067 0.000 0.838 205 I N 2.258 122.793 120.570 -0.059 0.000 2.396 205 I HA 0.115 4.298 4.170 0.022 0.000 0.289 205 I C 0.295 176.366 176.117 -0.077 0.000 1.056 205 I CA -0.462 60.804 61.300 -0.056 0.000 1.365 205 I CB 0.761 38.731 38.000 -0.051 0.000 1.407 205 I HN 0.010 nan 8.210 nan 0.000 0.509 206 V N 7.215 127.091 119.914 -0.064 0.000 2.417 206 V HA 0.449 4.582 4.120 0.022 0.000 0.291 206 V C -0.016 176.043 176.094 -0.058 0.000 1.024 206 V CA -0.813 61.443 62.300 -0.074 0.000 0.861 206 V CB 1.554 33.340 31.823 -0.061 0.000 0.985 206 V HN 0.549 nan 8.190 nan 0.000 0.436 207 K N 2.484 122.841 120.400 -0.072 0.000 2.324 207 K HA 0.776 5.109 4.320 0.022 0.000 0.253 207 K C -0.695 175.900 176.600 -0.009 0.000 0.932 207 K CA -0.363 55.902 56.287 -0.036 0.000 0.799 207 K CB 2.250 34.725 32.500 -0.042 0.000 1.154 207 K HN 0.671 nan 8.250 nan 0.000 0.425 208 S N 2.013 117.738 115.700 0.042 0.000 2.588 208 S HA 0.831 5.314 4.470 0.022 0.000 0.275 208 S C -1.703 173.006 174.600 0.182 0.000 1.130 208 S CA -0.763 57.472 58.200 0.058 0.000 0.855 208 S CB 0.688 63.884 63.200 -0.008 0.000 1.116 208 S HN 0.444 nan 8.310 nan 0.000 0.472 209 F N 1.107 121.123 119.950 0.110 0.000 2.613 209 F HA 0.707 5.247 4.527 0.022 0.000 0.310 209 F C -0.960 174.930 175.800 0.150 0.000 1.085 209 F CA -0.985 57.081 58.000 0.111 0.000 0.945 209 F CB 1.092 40.157 39.000 0.108 0.000 1.298 209 F HN 0.358 nan 8.300 nan 0.000 0.455 210 N N 2.243 121.091 118.700 0.247 0.000 2.372 210 N HA 0.356 5.109 4.740 0.022 0.000 0.291 210 N C 0.381 176.069 175.510 0.297 0.000 1.024 210 N CA -0.717 52.424 53.050 0.152 0.000 0.873 210 N CB 2.430 40.967 38.487 0.083 0.000 1.206 210 N HN 0.733 nan 8.380 nan 0.000 0.486 211 R N 0.904 121.554 120.500 0.249 0.000 2.120 211 R HA -0.123 4.230 4.340 0.022 0.000 0.234 211 R C 0.967 177.345 176.300 0.131 0.000 1.123 211 R CA 1.212 57.443 56.100 0.219 0.000 0.975 211 R CB -0.112 30.259 30.300 0.118 0.000 0.866 211 R HN 0.579 nan 8.270 nan 0.000 0.446 212 N N 0.919 119.672 118.700 0.088 0.000 2.501 212 N HA -0.056 4.697 4.740 0.022 0.000 0.195 212 N C -0.196 175.353 175.510 0.064 0.000 1.213 212 N CA 0.518 53.603 53.050 0.059 0.000 0.864 212 N CB 0.110 38.616 38.487 0.033 0.000 0.999 212 N HN 0.272 nan 8.380 nan 0.000 0.454 213 E N 0.000 120.255 120.200 0.091 0.000 2.725 213 E HA 0.000 4.363 4.350 0.022 0.000 0.291 213 E CA 0.000 56.449 56.400 0.082 0.000 0.976 213 E CB 0.000 29.757 29.700 0.095 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440