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 1gc1_1_C DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLAFQ K 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.632 176.600 0.053 0.000 0.988 1 K CA 0.000 56.312 56.287 0.042 0.000 0.838 1 K CB 0.000 32.523 32.500 0.039 0.000 1.064 2 K N 2.427 122.868 120.400 0.068 0.000 2.295 2 K HA 0.296 4.616 4.320 -0.001 0.000 0.270 2 K C -0.636 176.017 176.600 0.087 0.000 1.011 2 K CA -0.361 55.971 56.287 0.075 0.000 0.953 2 K CB 1.512 34.064 32.500 0.087 0.000 0.956 2 K HN 0.403 nan 8.250 nan 0.000 0.477 3 V N 3.434 123.395 119.914 0.079 0.000 2.409 3 V HA 0.318 4.438 4.120 -0.001 0.000 0.291 3 V C -0.294 175.853 176.094 0.087 0.000 1.020 3 V CA -0.899 61.453 62.300 0.087 0.000 0.848 3 V CB 1.823 33.694 31.823 0.080 0.000 0.990 3 V HN 0.377 nan 8.190 nan 0.000 0.430 4 V N 6.239 126.211 119.914 0.097 0.000 2.540 4 V HA 0.527 4.647 4.120 -0.001 0.000 0.302 4 V C -0.572 175.577 176.094 0.091 0.000 1.035 4 V CA -0.589 61.761 62.300 0.083 0.000 0.873 4 V CB 1.920 33.787 31.823 0.073 0.000 0.992 4 V HN 0.614 nan 8.190 nan 0.000 0.428 5 L N 3.613 124.895 121.223 0.098 0.000 2.325 5 L HA 0.946 5.286 4.340 -0.001 0.000 0.278 5 L C 0.530 177.461 176.870 0.101 0.000 1.023 5 L CA 0.460 55.386 54.840 0.144 0.000 0.811 5 L CB 1.877 44.068 42.059 0.220 0.000 1.249 5 L HN 0.801 nan 8.230 nan 0.000 0.431 6 G N 1.707 110.574 108.800 0.112 0.000 2.680 6 G HA2 0.637 4.596 3.960 -0.001 0.000 0.290 6 G HA3 0.637 4.596 3.960 -0.001 0.000 0.290 6 G C -1.490 173.510 174.900 0.165 0.000 1.355 6 G CA -0.693 44.458 45.100 0.085 0.000 0.903 6 G HN 0.409 nan 8.290 nan 0.000 0.474 7 K N 0.535 121.029 120.400 0.157 0.000 2.182 7 K HA 0.321 4.641 4.320 -0.001 0.000 0.262 7 K C -0.017 176.712 176.600 0.215 0.000 0.957 7 K CA -0.781 55.687 56.287 0.302 0.000 0.842 7 K CB 2.396 35.069 32.500 0.289 0.000 1.099 7 K HN 0.492 nan 8.250 nan 0.000 0.438 8 K N 1.401 121.934 120.400 0.222 0.000 2.430 8 K HA -0.055 4.265 4.320 -0.001 0.000 0.280 8 K C 0.569 177.224 176.600 0.091 0.000 1.063 8 K CA 1.230 57.582 56.287 0.107 0.000 1.071 8 K CB -0.225 32.312 32.500 0.062 0.000 0.899 8 K HN 0.825 nan 8.250 nan 0.000 0.473 9 G N 3.429 112.264 108.800 0.059 0.000 2.279 9 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.223 9 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.223 9 G C 0.032 174.957 174.900 0.042 0.000 1.015 9 G CA 0.153 45.281 45.100 0.046 0.000 0.621 9 G HN 0.692 nan 8.290 nan 0.000 0.506 10 D N 0.531 120.964 120.400 0.055 0.000 2.356 10 D HA 0.552 5.192 4.640 -0.001 0.000 0.258 10 D C 0.380 176.687 176.300 0.011 0.000 1.279 10 D CA 0.768 54.790 54.000 0.037 0.000 1.016 10 D CB 0.302 41.130 40.800 0.046 0.000 1.107 10 D HN 0.098 nan 8.370 nan 0.000 0.544 11 T N 0.242 114.795 114.554 -0.002 0.000 2.833 11 T HA 0.385 4.735 4.350 -0.001 0.000 0.297 11 T C -0.520 174.158 174.700 -0.037 0.000 1.015 11 T CA -0.478 61.608 62.100 -0.024 0.000 0.963 11 T CB 1.219 70.073 68.868 -0.023 0.000 0.955 11 T HN 0.052 nan 8.240 nan 0.000 0.449 12 V N 3.020 122.899 119.914 -0.059 0.000 2.713 12 V HA 0.612 4.732 4.120 -0.001 0.000 0.307 12 V C -0.351 175.675 176.094 -0.112 0.000 1.052 12 V CA -0.664 61.592 62.300 -0.074 0.000 0.967 12 V CB 1.722 33.499 31.823 -0.076 0.000 1.019 12 V HN 0.918 nan 8.190 nan 0.000 0.459 13 E N 5.243 125.381 120.200 -0.103 0.000 2.220 13 E HA 0.415 4.764 4.350 -0.001 0.000 0.256 13 E C -1.515 175.007 176.600 -0.131 0.000 0.881 13 E CA -0.591 55.732 56.400 -0.129 0.000 0.766 13 E CB 1.337 30.988 29.700 -0.082 0.000 1.187 13 E HN 0.689 nan 8.360 nan 0.000 0.419 14 L N 3.579 124.658 121.223 -0.239 0.000 2.326 14 L HA 0.373 4.712 4.340 -0.001 0.000 0.278 14 L C 0.284 177.122 176.870 -0.055 0.000 1.092 14 L CA -0.509 54.224 54.840 -0.178 0.000 0.810 14 L CB 1.387 43.202 42.059 -0.406 0.000 1.153 14 L HN 0.552 nan 8.230 nan 0.000 0.439 15 T N -0.123 114.526 114.554 0.159 0.000 2.928 15 T HA 0.431 4.780 4.350 -0.001 0.000 0.284 15 T C -0.510 174.431 174.700 0.401 0.000 1.008 15 T CA -0.595 61.634 62.100 0.215 0.000 1.057 15 T CB 1.736 70.667 68.868 0.105 0.000 1.018 15 T HN 0.655 nan 8.240 nan 0.000 0.493 16 c N 2.606 121.382 118.600 0.292 0.000 2.817 16 c HA 0.562 5.132 4.570 -0.001 0.000 0.385 16 c C -0.750 173.327 174.090 -0.022 0.000 1.050 16 c CA -0.358 56.089 56.329 0.198 0.000 1.245 16 c CB 0.042 42.753 42.510 0.335 0.000 1.706 16 c HN 0.995 nan 8.230 nan 0.000 0.488 17 T N 5.060 119.571 114.554 -0.070 0.000 2.833 17 T HA 0.614 4.964 4.350 -0.001 0.000 0.297 17 T C 0.310 174.949 174.700 -0.102 0.000 1.015 17 T CA 0.026 62.015 62.100 -0.184 0.000 0.963 17 T CB 1.309 70.100 68.868 -0.128 0.000 0.955 17 T HN 1.192 nan 8.240 nan 0.000 0.449 18 A N 3.143 125.901 122.820 -0.103 0.000 2.587 18 A HA 0.268 4.588 4.320 -0.001 0.000 0.235 18 A C 0.986 178.572 177.584 0.002 0.000 1.044 18 A CA -0.301 51.775 52.037 0.064 0.000 0.754 18 A CB -0.140 18.975 19.000 0.192 0.000 0.968 18 A HN 0.891 nan 8.150 nan 0.000 0.509 19 S N 3.161 118.868 115.700 0.012 0.000 3.007 19 S HA 0.109 4.579 4.470 -0.001 0.000 0.312 19 S C 0.373 174.972 174.600 -0.002 0.000 1.068 19 S CA 0.281 58.480 58.200 -0.002 0.000 1.597 19 S CB -0.302 62.897 63.200 -0.002 0.000 1.495 19 S HN 0.714 nan 8.310 nan 0.000 0.612 20 Q N -0.512 119.281 119.800 -0.013 0.000 2.436 20 Q HA -0.210 4.130 4.340 -0.001 0.000 0.264 20 Q C -0.194 175.805 176.000 -0.001 0.000 1.093 20 Q CA 1.388 57.184 55.803 -0.012 0.000 0.994 20 Q CB -1.550 27.182 28.738 -0.010 0.000 1.434 20 Q HN 0.820 nan 8.270 nan 0.000 0.520 21 K N -0.475 119.932 120.400 0.011 0.000 2.267 21 K HA 0.547 4.867 4.320 -0.001 0.000 0.236 21 K C 0.692 177.316 176.600 0.040 0.000 1.030 21 K CA -0.855 55.454 56.287 0.037 0.000 0.930 21 K CB 1.010 33.549 32.500 0.065 0.000 1.182 21 K HN -0.208 nan 8.250 nan 0.000 0.474 22 K N -0.065 120.381 120.400 0.076 0.000 1.966 22 K HA 0.242 4.562 4.320 -0.001 0.000 0.252 22 K C -0.256 176.468 176.600 0.207 0.000 1.033 22 K CA -0.780 55.559 56.287 0.087 0.000 1.000 22 K CB 0.375 32.914 32.500 0.066 0.000 1.778 22 K HN 0.456 nan 8.250 nan 0.000 0.750 23 S N 1.812 117.645 115.700 0.222 0.000 2.808 23 S HA 0.069 4.539 4.470 -0.001 0.000 0.342 23 S C 0.201 174.905 174.600 0.174 0.000 1.154 23 S CA -0.130 58.252 58.200 0.305 0.000 1.476 23 S CB -1.805 61.553 63.200 0.263 0.000 1.290 23 S HN 0.352 nan 8.310 nan 0.000 0.582 24 I N 1.160 121.809 120.570 0.132 0.000 2.934 24 I HA 0.607 4.777 4.170 -0.001 0.000 0.306 24 I C -0.310 175.653 176.117 -0.256 0.000 1.110 24 I CA -1.575 59.708 61.300 -0.028 0.000 1.019 24 I CB 1.346 39.364 38.000 0.030 0.000 1.227 24 I HN 0.122 nan 8.210 nan 0.000 0.434 25 Q N 2.408 122.092 119.800 -0.193 0.000 2.369 25 Q HA 0.358 4.697 4.340 -0.001 0.000 0.295 25 Q C -1.040 174.767 176.000 -0.321 0.000 1.075 25 Q CA 1.177 56.836 55.803 -0.240 0.000 0.941 25 Q CB 0.348 29.010 28.738 -0.127 0.000 1.260 25 Q HN 0.568 nan 8.270 nan 0.000 0.417 26 F N -0.874 118.732 119.950 -0.574 0.000 2.713 26 F HA 0.703 5.230 4.527 -0.000 0.000 0.311 26 F C -1.727 173.853 175.800 -0.367 0.000 1.141 26 F CA -1.154 56.449 58.000 -0.661 0.000 0.939 26 F CB 1.214 39.649 39.000 -0.940 0.000 1.325 26 F HN 0.684 nan 8.300 nan 0.000 0.453 27 H N -1.952 116.919 119.070 -0.332 0.000 3.137 27 H HA 0.458 5.014 4.556 -0.000 0.000 0.336 27 H C -2.510 172.785 175.328 -0.055 0.000 1.055 27 H CA -1.450 54.432 56.048 -0.277 0.000 1.349 27 H CB 0.367 29.985 29.762 -0.239 0.000 1.939 27 H HN 0.800 nan 8.280 nan 0.000 0.487 28 W N 2.747 124.134 121.300 0.145 0.000 2.365 28 W HA 0.630 5.289 4.660 -0.001 0.000 0.316 28 W C -0.029 176.599 176.519 0.181 0.000 1.164 28 W CA -0.343 57.121 57.345 0.198 0.000 1.204 28 W CB 1.521 31.123 29.460 0.236 0.000 1.213 28 W HN 0.522 nan 8.180 nan 0.000 0.539 29 K N 2.195 122.819 120.400 0.373 0.000 2.466 29 K HA 0.325 4.645 4.320 -0.001 0.000 0.260 29 K C -0.278 176.439 176.600 0.195 0.000 1.011 29 K CA -1.133 55.298 56.287 0.241 0.000 0.871 29 K CB 1.818 34.399 32.500 0.134 0.000 1.404 29 K HN 0.479 nan 8.250 nan 0.000 0.450 30 N N -1.121 117.619 118.700 0.066 0.000 2.530 30 N HA 0.045 4.784 4.740 -0.001 0.000 0.283 30 N C 0.505 175.961 175.510 -0.090 0.000 1.238 30 N CA -0.421 52.556 53.050 -0.123 0.000 0.971 30 N CB 0.934 39.337 38.487 -0.141 0.000 1.195 30 N HN 0.517 nan 8.380 nan 0.000 0.583 31 S N -1.078 114.540 115.700 -0.136 0.000 2.571 31 S HA -0.090 4.379 4.470 -0.001 0.000 0.245 31 S C 0.392 174.965 174.600 -0.044 0.000 0.976 31 S CA 0.487 58.640 58.200 -0.078 0.000 0.954 31 S CB -0.653 62.497 63.200 -0.083 0.000 0.756 31 S HN 0.632 nan 8.310 nan 0.000 0.535 32 N N 0.555 119.233 118.700 -0.037 0.000 2.187 32 N HA 0.119 4.859 4.740 -0.001 0.000 0.212 32 N C -0.215 175.290 175.510 -0.009 0.000 1.152 32 N CA 0.099 53.138 53.050 -0.020 0.000 0.872 32 N CB 0.395 38.872 38.487 -0.017 0.000 1.025 32 N HN 0.233 nan 8.380 nan 0.000 0.514 33 Q N -0.026 119.772 119.800 -0.003 0.000 2.466 33 Q HA -0.138 4.202 4.340 -0.001 0.000 0.248 33 Q C -0.340 175.668 176.000 0.013 0.000 0.791 33 Q CA 0.668 56.475 55.803 0.007 0.000 1.225 33 Q CB -1.491 27.245 28.738 -0.003 0.000 1.418 33 Q HN 0.328 nan 8.270 nan 0.000 0.662 34 I N 1.489 122.072 120.570 0.021 0.000 2.496 34 I HA 0.079 4.249 4.170 -0.001 0.000 0.285 34 I C 0.958 177.110 176.117 0.057 0.000 1.080 34 I CA 0.126 61.444 61.300 0.030 0.000 1.404 34 I CB 0.634 38.654 38.000 0.035 0.000 1.403 34 I HN -0.108 nan 8.210 nan 0.000 0.539 35 K N 6.049 126.474 120.400 0.041 0.000 2.349 35 K HA 0.231 4.551 4.320 -0.001 0.000 0.289 35 K C 0.881 177.537 176.600 0.094 0.000 1.064 35 K CA -0.190 56.132 56.287 0.058 0.000 0.947 35 K CB 1.127 33.626 32.500 -0.002 0.000 1.007 35 K HN 0.382 nan 8.250 nan 0.000 0.478 36 I N 2.324 122.991 120.570 0.162 0.000 2.368 36 I HA 0.099 4.268 4.170 -0.001 0.000 0.238 36 I C 0.595 176.799 176.117 0.145 0.000 1.076 36 I CA 0.673 62.079 61.300 0.177 0.000 1.397 36 I CB -0.477 37.689 38.000 0.277 0.000 1.141 36 I HN 0.477 nan 8.210 nan 0.000 0.430 37 L N -1.167 120.174 121.223 0.196 0.000 2.479 37 L HA 0.754 5.093 4.340 -0.001 0.000 0.255 37 L C -0.763 176.152 176.870 0.074 0.000 1.026 37 L CA -0.085 54.849 54.840 0.156 0.000 0.842 37 L CB 2.307 44.487 42.059 0.202 0.000 1.444 37 L HN 0.318 nan 8.230 nan 0.000 0.409 38 G N 0.864 109.575 108.800 -0.149 0.000 2.320 38 G HA2 0.360 4.319 3.960 -0.001 0.000 0.296 38 G HA3 0.360 4.319 3.960 -0.001 0.000 0.296 38 G C -2.242 172.280 174.900 -0.630 0.000 1.306 38 G CA -0.256 44.414 45.100 -0.717 0.000 0.836 38 G HN 0.954 nan 8.290 nan 0.000 0.517 39 N N -1.332 116.880 118.700 -0.814 0.000 2.653 39 N HA 0.721 5.461 4.740 -0.001 0.000 0.294 39 N C -0.990 174.409 175.510 -0.184 0.000 1.305 39 N CA -0.788 52.049 53.050 -0.356 0.000 0.827 39 N CB 1.793 39.958 38.487 -0.536 0.000 1.415 39 N HN 0.378 nan 8.380 nan 0.000 0.546 40 Q N -0.614 119.178 119.800 -0.013 0.000 3.761 40 Q HA 0.394 4.734 4.340 -0.001 0.000 0.206 40 Q C 0.205 176.269 176.000 0.107 0.000 0.900 40 Q CA 0.256 56.085 55.803 0.043 0.000 0.737 40 Q CB 0.615 29.410 28.738 0.096 0.000 1.454 40 Q HN 1.108 nan 8.270 nan 0.000 0.448 41 G N 1.263 110.079 108.800 0.027 0.000 2.652 41 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.278 41 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.278 41 G C 0.637 175.552 174.900 0.025 0.000 1.263 41 G CA 0.404 45.517 45.100 0.022 0.000 0.966 41 G HN 0.400 nan 8.290 nan 0.000 0.544 42 S N 0.790 116.420 115.700 -0.116 0.000 2.540 42 S HA 0.513 4.982 4.470 -0.001 0.000 0.218 42 S C 0.131 174.675 174.600 -0.093 0.000 0.977 42 S CA 0.118 58.252 58.200 -0.110 0.000 0.918 42 S CB 0.124 63.102 63.200 -0.370 0.000 0.806 42 S HN 0.358 nan 8.310 nan 0.000 0.496 43 F N 1.285 121.408 119.950 0.287 0.000 2.397 43 F HA 0.572 5.099 4.527 -0.000 0.000 0.331 43 F C 0.012 176.001 175.800 0.315 0.000 1.090 43 F CA -1.561 56.587 58.000 0.248 0.000 1.065 43 F CB 0.494 39.572 39.000 0.131 0.000 1.184 43 F HN -0.056 nan 8.300 nan 0.000 0.499 44 L N 1.953 123.486 121.223 0.517 0.000 2.399 44 L HA 0.657 4.997 4.340 -0.001 0.000 0.266 44 L C 0.065 177.075 176.870 0.233 0.000 1.114 44 L CA 0.152 55.249 54.840 0.427 0.000 0.804 44 L CB 1.227 43.522 42.059 0.393 0.000 1.146 44 L HN 0.803 nan 8.230 nan 0.000 0.451 45 T N 0.613 115.248 114.554 0.135 0.000 2.921 45 T HA 0.558 4.908 4.350 -0.001 0.000 0.297 45 T C -0.765 173.965 174.700 0.050 0.000 1.013 45 T CA -1.017 61.122 62.100 0.064 0.000 0.990 45 T CB 1.235 70.107 68.868 0.008 0.000 1.023 45 T HN 0.558 nan 8.240 nan 0.000 0.447 46 K N 1.678 122.106 120.400 0.048 0.000 2.270 46 K HA 0.679 4.999 4.320 -0.001 0.000 0.255 46 K C 0.508 177.126 176.600 0.030 0.000 0.936 46 K CA -1.054 55.263 56.287 0.049 0.000 0.809 46 K CB 2.419 34.951 32.500 0.054 0.000 1.131 46 K HN 0.823 nan 8.250 nan 0.000 0.427 47 G N 1.272 110.092 108.800 0.035 0.000 2.531 47 G HA2 0.234 4.194 3.960 -0.001 0.000 0.281 47 G HA3 0.234 4.194 3.960 -0.001 0.000 0.281 47 G C -2.017 172.899 174.900 0.027 0.000 1.382 47 G CA -1.138 43.975 45.100 0.022 0.000 1.045 47 G HN 0.309 nan 8.290 nan 0.000 0.533 48 P HA 0.102 nan 4.420 nan 0.000 0.258 48 P C 0.759 178.078 177.300 0.031 0.000 1.319 48 P CA -0.079 63.033 63.100 0.021 0.000 0.785 48 P CB -0.005 31.702 31.700 0.012 0.000 1.252 49 S N -0.153 115.575 115.700 0.047 0.000 2.576 49 S HA 0.011 4.481 4.470 -0.001 0.000 0.272 49 S C 1.225 175.856 174.600 0.052 0.000 1.352 49 S CA -0.268 57.969 58.200 0.062 0.000 1.021 49 S CB 0.706 63.963 63.200 0.095 0.000 0.887 49 S HN 0.021 nan 8.310 nan 0.000 0.542 50 K N 0.219 120.652 120.400 0.055 0.000 2.525 50 K HA 0.138 4.458 4.320 -0.001 0.000 0.192 50 K C 0.490 177.117 176.600 0.045 0.000 1.029 50 K CA 0.224 56.537 56.287 0.044 0.000 1.029 50 K CB -0.273 32.251 32.500 0.041 0.000 0.814 50 K HN 0.587 nan 8.250 nan 0.000 0.503 51 L N 0.681 121.938 121.223 0.056 0.000 2.616 51 L HA 0.054 4.394 4.340 -0.001 0.000 0.229 51 L C 1.587 178.476 176.870 0.031 0.000 1.110 51 L CA 0.339 55.204 54.840 0.041 0.000 0.884 51 L CB -0.489 41.598 42.059 0.047 0.000 1.115 51 L HN 0.237 nan 8.230 nan 0.000 0.481 52 N N 1.591 120.313 118.700 0.037 0.000 2.112 52 N HA -0.319 4.420 4.740 -0.001 0.000 0.200 52 N C 1.105 176.630 175.510 0.025 0.000 1.011 52 N CA 2.569 55.639 53.050 0.033 0.000 0.891 52 N CB 0.117 38.622 38.487 0.030 0.000 1.060 52 N HN 0.581 nan 8.380 nan 0.000 0.478 53 D N -0.822 119.590 120.400 0.019 0.000 2.219 53 D HA -0.089 4.550 4.640 -0.001 0.000 0.205 53 D C 1.747 178.052 176.300 0.009 0.000 0.970 53 D CA 1.089 55.097 54.000 0.014 0.000 0.851 53 D CB -0.290 40.517 40.800 0.012 0.000 0.943 53 D HN 0.372 nan 8.370 nan 0.000 0.488 54 R N -0.091 120.412 120.500 0.004 0.000 2.282 54 R HA 0.427 4.767 4.340 -0.001 0.000 0.195 54 R C 0.368 176.655 176.300 -0.021 0.000 0.909 54 R CA 0.246 56.342 56.100 -0.008 0.000 1.039 54 R CB 0.531 30.824 30.300 -0.011 0.000 1.015 54 R HN 0.112 nan 8.270 nan 0.000 0.513 55 A N 1.190 124.000 122.820 -0.017 0.000 2.363 55 A HA 0.305 4.625 4.320 -0.001 0.000 0.270 55 A C -0.577 177.008 177.584 0.001 0.000 1.121 55 A CA -0.056 51.961 52.037 -0.034 0.000 0.800 55 A CB 0.532 19.516 19.000 -0.025 0.000 1.052 55 A HN 0.075 nan 8.150 nan 0.000 0.493 56 D N -0.353 120.044 120.400 -0.004 0.000 2.759 56 D HA 0.555 5.195 4.640 -0.001 0.000 0.321 56 D C -0.524 175.819 176.300 0.072 0.000 1.267 56 D CA -0.201 53.828 54.000 0.048 0.000 0.933 56 D CB 2.285 43.101 40.800 0.027 0.000 1.431 56 D HN 0.521 nan 8.370 nan 0.000 0.504 57 S N -0.888 114.895 115.700 0.140 0.000 2.921 57 S HA 0.639 5.108 4.470 -0.001 0.000 0.315 57 S C -0.968 173.682 174.600 0.082 0.000 1.087 57 S CA -0.434 57.894 58.200 0.214 0.000 0.877 57 S CB 1.421 64.968 63.200 0.577 0.000 1.340 57 S HN 0.363 nan 8.310 nan 0.000 0.622 58 R N 0.613 121.160 120.500 0.080 0.000 2.639 58 R HA 0.342 4.682 4.340 -0.001 0.000 0.273 58 R C 0.769 176.842 176.300 -0.378 0.000 1.732 58 R CA -0.183 55.858 56.100 -0.099 0.000 1.586 58 R CB 0.113 30.389 30.300 -0.040 0.000 1.263 58 R HN 0.565 nan 8.270 nan 0.000 0.615 59 R N -0.458 119.560 120.500 -0.804 0.000 2.185 59 R HA -0.179 4.160 4.340 -0.001 0.000 0.247 59 R C 1.399 177.244 176.300 -0.758 0.000 1.159 59 R CA 1.881 57.028 56.100 -1.588 0.000 0.988 59 R CB -0.146 29.463 30.300 -1.152 0.000 0.871 59 R HN 0.294 nan 8.270 nan 0.000 0.458 60 S N 1.251 116.717 115.700 -0.390 0.000 2.383 60 S HA -0.071 4.399 4.470 -0.001 0.000 0.229 60 S C 1.696 176.237 174.600 -0.099 0.000 1.030 60 S CA 1.050 59.137 58.200 -0.188 0.000 1.002 60 S CB -0.084 63.038 63.200 -0.131 0.000 0.829 60 S HN 0.279 nan 8.310 nan 0.000 0.467 61 L N -0.395 120.785 121.223 -0.072 0.000 2.592 61 L HA 0.170 4.510 4.340 -0.001 0.000 0.227 61 L C 1.575 178.527 176.870 0.137 0.000 1.127 61 L CA -0.193 54.654 54.840 0.011 0.000 0.884 61 L CB -0.270 41.782 42.059 -0.011 0.000 1.065 61 L HN 0.309 nan 8.230 nan 0.000 0.457 62 W N 0.924 122.223 121.300 -0.002 0.000 2.381 62 W HA -0.125 4.535 4.660 -0.001 0.000 0.301 62 W C 1.915 178.474 176.519 0.066 0.000 1.205 62 W CA 0.475 57.885 57.345 0.109 0.000 1.285 62 W CB -0.618 28.976 29.460 0.223 0.000 1.133 62 W HN 0.188 nan 8.180 nan 0.000 0.521 63 D N -0.405 120.151 120.400 0.260 0.000 2.378 63 D HA -0.087 4.553 4.640 -0.001 0.000 0.227 63 D C 1.409 177.746 176.300 0.062 0.000 1.012 63 D CA 0.921 55.008 54.000 0.145 0.000 0.905 63 D CB -0.102 40.759 40.800 0.101 0.000 0.895 63 D HN 0.206 nan 8.370 nan 0.000 0.532 64 Q N -1.051 118.761 119.800 0.020 0.000 2.247 64 Q HA 0.310 4.650 4.340 -0.001 0.000 0.211 64 Q C 1.330 177.261 176.000 -0.115 0.000 0.861 64 Q CA 0.325 56.105 55.803 -0.038 0.000 0.949 64 Q CB 0.933 29.645 28.738 -0.044 0.000 1.115 64 Q HN 0.223 nan 8.270 nan 0.000 0.507 65 G N 0.936 109.626 108.800 -0.183 0.000 2.175 65 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.244 65 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.244 65 G C 0.115 174.447 174.900 -0.948 0.000 0.982 65 G CA 0.180 45.030 45.100 -0.416 0.000 0.641 65 G HN 0.369 nan 8.290 nan 0.000 0.527 66 N N 0.279 118.558 118.700 -0.702 0.000 2.444 66 N HA 0.640 5.380 4.740 -0.001 0.000 0.262 66 N C -0.602 174.575 175.510 -0.554 0.000 0.974 66 N CA -0.857 51.804 53.050 -0.648 0.000 0.933 66 N CB 0.241 38.577 38.487 -0.253 0.000 1.137 66 N HN 0.167 nan 8.380 nan 0.000 0.498 67 F N 4.337 124.213 119.950 -0.124 0.000 2.443 67 F HA 0.499 5.026 4.527 -0.000 0.000 0.369 67 F C -2.186 173.600 175.800 -0.022 0.000 1.090 67 F CA -2.143 55.681 58.000 -0.292 0.000 1.129 67 F CB 1.048 39.128 39.000 -1.533 0.000 1.367 67 F HN 0.253 nan 8.300 nan 0.000 0.465 68 P HA 0.247 nan 4.420 nan 0.000 0.279 68 P C -0.946 176.272 177.300 -0.138 0.000 1.276 68 P CA -0.528 62.624 63.100 0.087 0.000 0.801 68 P CB 2.501 34.208 31.700 0.010 0.000 1.127 69 L N 1.775 122.652 121.223 -0.576 0.000 2.316 69 L HA 0.451 4.790 4.340 -0.001 0.000 0.280 69 L C -0.383 176.241 176.870 -0.409 0.000 1.006 69 L CA -0.881 53.539 54.840 -0.700 0.000 0.836 69 L CB 0.330 41.563 42.059 -1.377 0.000 1.221 69 L HN 0.261 nan 8.230 nan 0.000 0.418 70 I N 6.391 126.829 120.570 -0.221 0.000 2.282 70 I HA 0.248 4.417 4.170 -0.001 0.000 0.290 70 I C 0.003 176.032 176.117 -0.146 0.000 1.090 70 I CA -0.246 60.961 61.300 -0.156 0.000 1.231 70 I CB 0.995 38.945 38.000 -0.083 0.000 1.434 70 I HN 0.480 nan 8.210 nan 0.000 0.487 71 I N 7.916 128.380 120.570 -0.177 0.000 2.269 71 I HA 0.120 4.289 4.170 -0.001 0.000 0.293 71 I C 0.679 176.745 176.117 -0.086 0.000 1.106 71 I CA -0.506 60.706 61.300 -0.146 0.000 1.248 71 I CB 0.068 37.947 38.000 -0.202 0.000 1.444 71 I HN 0.561 nan 8.210 nan 0.000 0.497 72 K N 5.557 125.923 120.400 -0.057 0.000 2.126 72 K HA 0.179 4.499 4.320 -0.001 0.000 0.257 72 K C 0.386 176.973 176.600 -0.021 0.000 1.007 72 K CA -0.622 55.645 56.287 -0.033 0.000 0.928 72 K CB 0.625 33.111 32.500 -0.023 0.000 1.013 72 K HN 0.644 nan 8.250 nan 0.000 0.473 73 N N 1.205 119.900 118.700 -0.008 0.000 2.667 73 N HA -0.164 4.576 4.740 -0.001 0.000 0.263 73 N C -0.831 174.681 175.510 0.003 0.000 1.038 73 N CA -0.309 52.743 53.050 0.003 0.000 0.749 73 N CB -0.266 38.223 38.487 0.003 0.000 0.892 73 N HN 0.406 nan 8.380 nan 0.000 0.546 74 L N 1.385 122.611 121.223 0.005 0.000 2.543 74 L HA 0.078 4.418 4.340 -0.001 0.000 0.285 74 L C 0.915 177.794 176.870 0.015 0.000 1.236 74 L CA 1.399 56.242 54.840 0.006 0.000 0.871 74 L CB 0.316 42.384 42.059 0.014 0.000 1.121 74 L HN 0.315 nan 8.230 nan 0.000 0.501 75 K N 2.644 123.051 120.400 0.011 0.000 2.375 75 K HA 0.333 4.653 4.320 -0.001 0.000 0.249 75 K C 0.836 177.437 176.600 0.002 0.000 0.942 75 K CA -1.003 55.290 56.287 0.010 0.000 0.806 75 K CB 1.905 34.412 32.500 0.012 0.000 1.227 75 K HN 0.118 nan 8.250 nan 0.000 0.430 76 I N 2.058 122.625 120.570 -0.005 0.000 2.423 76 I HA -0.274 3.895 4.170 -0.001 0.000 0.254 76 I C 1.985 178.088 176.117 -0.023 0.000 1.151 76 I CA 1.628 62.912 61.300 -0.027 0.000 1.421 76 I CB -0.533 37.455 38.000 -0.020 0.000 1.079 76 I HN 0.690 nan 8.210 nan 0.000 0.431 77 E N -0.668 119.531 120.200 -0.002 0.000 2.511 77 E HA -0.128 4.222 4.350 -0.001 0.000 0.196 77 E C 0.734 177.352 176.600 0.030 0.000 1.066 77 E CA 0.602 57.007 56.400 0.008 0.000 0.871 77 E CB -0.240 29.467 29.700 0.011 0.000 0.863 77 E HN 0.408 nan 8.360 nan 0.000 0.520 78 D N 1.247 121.672 120.400 0.041 0.000 2.355 78 D HA 0.021 4.661 4.640 -0.001 0.000 0.218 78 D C -0.101 176.282 176.300 0.139 0.000 1.004 78 D CA 0.267 54.326 54.000 0.098 0.000 0.880 78 D CB 0.207 41.049 40.800 0.070 0.000 0.911 78 D HN -0.026 nan 8.370 nan 0.000 0.528 79 S N 1.610 117.341 115.700 0.052 0.000 2.506 79 S HA 0.148 4.617 4.470 -0.001 0.000 0.291 79 S C 0.033 174.647 174.600 0.025 0.000 1.230 79 S CA 0.168 58.386 58.200 0.030 0.000 1.107 79 S CB 0.759 63.926 63.200 -0.054 0.000 0.942 79 S HN 0.166 nan 8.310 nan 0.000 0.502 80 D N 0.586 121.004 120.400 0.029 0.000 2.838 80 D HA 0.368 5.008 4.640 -0.001 0.000 0.334 80 D C -1.220 174.946 176.300 -0.224 0.000 1.315 80 D CA -0.361 53.544 54.000 -0.158 0.000 0.917 80 D CB 1.602 42.200 40.800 -0.336 0.000 1.435 80 D HN 0.319 nan 8.370 nan 0.000 0.517 81 T N 1.100 115.439 114.554 -0.359 0.000 2.791 81 T HA 0.486 4.836 4.350 -0.001 0.000 0.288 81 T C -0.842 173.642 174.700 -0.359 0.000 0.999 81 T CA -0.305 61.671 62.100 -0.207 0.000 0.952 81 T CB 0.151 68.967 68.868 -0.086 0.000 0.938 81 T HN 0.110 nan 8.240 nan 0.000 0.444 82 Y N 2.419 122.819 120.300 0.167 0.000 2.323 82 Y HA 0.610 5.160 4.550 -0.001 0.000 0.331 82 Y C 0.119 176.161 175.900 0.237 0.000 1.092 82 Y CA -1.194 57.072 58.100 0.277 0.000 1.150 82 Y CB 0.780 39.492 38.460 0.420 0.000 1.200 82 Y HN 0.466 nan 8.280 nan 0.000 0.472 83 I N 2.700 123.423 120.570 0.255 0.000 2.433 83 I HA 0.288 4.458 4.170 -0.001 0.000 0.292 83 I C -0.923 175.037 176.117 -0.260 0.000 1.001 83 I CA -0.432 60.871 61.300 0.004 0.000 1.119 83 I CB 1.631 39.627 38.000 -0.006 0.000 1.289 83 I HN 0.617 nan 8.210 nan 0.000 0.438 84 c N 6.279 124.520 118.600 -0.599 0.000 2.239 84 c HA 0.425 4.994 4.570 -0.001 0.000 0.323 84 c C 0.165 173.956 174.090 -0.500 0.000 1.205 84 c CA -0.454 55.292 56.329 -0.971 0.000 1.584 84 c CB -0.793 40.858 42.510 -1.431 0.000 2.201 84 c HN 0.766 nan 8.230 nan 0.000 0.475 85 E N 4.842 124.768 120.200 -0.456 0.000 1.924 85 E HA 0.290 4.640 4.350 -0.001 0.000 0.261 85 E C 0.245 176.537 176.600 -0.513 0.000 1.088 85 E CA -0.257 55.892 56.400 -0.417 0.000 0.909 85 E CB 0.748 30.231 29.700 -0.362 0.000 1.112 85 E HN 0.632 nan 8.360 nan 0.000 0.425 86 V N 1.115 120.856 119.914 -0.289 0.000 3.743 86 V HA 0.033 4.153 4.120 -0.001 0.000 0.274 86 V C 0.947 176.945 176.094 -0.161 0.000 1.001 86 V CA -0.770 61.415 62.300 -0.192 0.000 0.890 86 V CB 0.569 32.375 31.823 -0.028 0.000 1.225 86 V HN 0.508 nan 8.190 nan 0.000 0.411 87 E N 2.013 122.161 120.200 -0.087 0.000 1.833 87 E HA 0.070 4.420 4.350 -0.001 0.000 0.258 87 E C -0.242 176.330 176.600 -0.047 0.000 1.257 87 E CA 0.343 56.708 56.400 -0.058 0.000 1.003 87 E CB -1.173 28.509 29.700 -0.029 0.000 1.068 87 E HN 0.734 nan 8.360 nan 0.000 0.422 88 D N 2.966 123.330 120.400 -0.059 0.000 3.357 88 D HA -0.227 4.413 4.640 -0.001 0.000 0.238 88 D C -0.951 175.321 176.300 -0.046 0.000 1.126 88 D CA 1.104 55.076 54.000 -0.047 0.000 0.984 88 D CB -0.801 39.982 40.800 -0.028 0.000 0.925 88 D HN 0.647 nan 8.370 nan 0.000 0.414 89 Q N 0.365 120.126 119.800 -0.065 0.000 3.428 89 Q HA 0.176 4.516 4.340 -0.001 0.000 0.186 89 Q C -0.818 175.130 176.000 -0.087 0.000 0.793 89 Q CA -1.000 54.768 55.803 -0.059 0.000 0.903 89 Q CB 0.376 29.087 28.738 -0.046 0.000 1.510 89 Q HN 0.029 nan 8.270 nan 0.000 0.471 90 K N 2.155 122.509 120.400 -0.076 0.000 2.360 90 K HA 0.061 4.380 4.320 -0.001 0.000 0.225 90 K C -0.722 175.828 176.600 -0.084 0.000 1.246 90 K CA 0.241 56.475 56.287 -0.088 0.000 1.198 90 K CB -0.097 32.370 32.500 -0.055 0.000 1.348 90 K HN 0.517 nan 8.250 nan 0.000 0.232 91 E N 1.420 121.550 120.200 -0.117 0.000 2.351 91 E HA -0.047 4.303 4.350 -0.001 0.000 0.266 91 E C -0.286 176.270 176.600 -0.073 0.000 1.031 91 E CA 0.217 56.566 56.400 -0.085 0.000 0.911 91 E CB 0.636 30.274 29.700 -0.102 0.000 0.986 91 E HN 0.385 nan 8.360 nan 0.000 0.446 92 E N 2.444 122.644 120.200 -0.001 0.000 2.222 92 E HA 0.600 4.950 4.350 -0.001 0.000 0.267 92 E C -1.569 175.102 176.600 0.118 0.000 0.963 92 E CA -0.962 55.468 56.400 0.050 0.000 0.837 92 E CB 1.795 31.514 29.700 0.032 0.000 1.183 92 E HN 0.228 nan 8.360 nan 0.000 0.403 93 V N 2.240 122.262 119.914 0.180 0.000 3.000 93 V HA 0.231 4.350 4.120 -0.001 0.000 0.300 93 V C -1.800 174.418 176.094 0.207 0.000 1.251 93 V CA -0.520 61.907 62.300 0.211 0.000 0.972 93 V CB 2.135 34.136 31.823 0.296 0.000 1.065 93 V HN 0.800 nan 8.190 nan 0.000 0.431 94 Q N 5.039 124.933 119.800 0.157 0.000 2.347 94 Q HA 0.528 4.868 4.340 -0.001 0.000 0.262 94 Q C -1.619 174.472 176.000 0.152 0.000 0.980 94 Q CA -0.542 55.339 55.803 0.130 0.000 0.867 94 Q CB 1.713 30.500 28.738 0.082 0.000 1.242 94 Q HN 0.744 nan 8.270 nan 0.000 0.453 95 L N 6.356 127.696 121.223 0.196 0.000 2.276 95 L HA 0.418 4.757 4.340 -0.001 0.000 0.286 95 L C -1.685 175.225 176.870 0.067 0.000 1.024 95 L CA -0.630 54.307 54.840 0.162 0.000 0.826 95 L CB 1.052 43.260 42.059 0.248 0.000 1.211 95 L HN 0.681 nan 8.230 nan 0.000 0.422 96 L N 6.272 127.485 121.223 -0.018 0.000 2.287 96 L HA 0.457 4.797 4.340 -0.001 0.000 0.287 96 L C -0.065 176.599 176.870 -0.344 0.000 1.022 96 L CA -0.502 54.207 54.840 -0.218 0.000 0.814 96 L CB 1.844 43.739 42.059 -0.274 0.000 1.217 96 L HN 0.264 nan 8.230 nan 0.000 0.420 97 V N 4.638 124.335 119.914 -0.362 0.000 2.394 97 V HA 0.451 4.571 4.120 -0.001 0.000 0.282 97 V C -0.232 175.645 176.094 -0.361 0.000 1.031 97 V CA -0.409 61.752 62.300 -0.232 0.000 0.881 97 V CB 1.478 33.258 31.823 -0.072 0.000 0.982 97 V HN 0.382 nan 8.190 nan 0.000 0.451 98 F N 2.139 122.193 119.950 0.173 0.000 2.522 98 F HA 0.833 5.360 4.527 -0.001 0.000 0.324 98 F C 0.740 176.611 175.800 0.119 0.000 1.077 98 F CA -0.616 57.496 58.000 0.187 0.000 0.944 98 F CB 2.157 41.348 39.000 0.318 0.000 1.175 98 F HN 0.563 nan 8.300 nan 0.000 0.468 99 G N 1.983 110.869 108.800 0.143 0.000 2.519 99 G HA2 0.646 4.606 3.960 -0.001 0.000 0.307 99 G HA3 0.646 4.606 3.960 -0.001 0.000 0.307 99 G C -2.145 172.548 174.900 -0.346 0.000 1.266 99 G CA -0.605 44.407 45.100 -0.147 0.000 0.970 99 G HN 0.588 nan 8.290 nan 0.000 0.481 100 L N 2.700 123.590 121.223 -0.554 0.000 2.595 100 L HA 0.415 4.755 4.340 -0.001 0.000 0.259 100 L C -0.308 176.384 176.870 -0.296 0.000 1.033 100 L CA -0.425 54.136 54.840 -0.465 0.000 0.901 100 L CB 0.962 42.565 42.059 -0.760 0.000 1.151 100 L HN 0.717 nan 8.230 nan 0.000 0.453 101 T N 0.683 115.129 114.554 -0.179 0.000 2.771 101 T HA 0.731 5.080 4.350 -0.001 0.000 0.281 101 T C 0.351 174.983 174.700 -0.114 0.000 0.982 101 T CA -0.500 61.523 62.100 -0.129 0.000 0.978 101 T CB 1.942 70.754 68.868 -0.094 0.000 0.930 101 T HN 0.678 nan 8.240 nan 0.000 0.447 102 A N 3.724 126.472 122.820 -0.120 0.000 2.396 102 A HA 0.346 4.665 4.320 -0.001 0.000 0.279 102 A C 1.123 178.641 177.584 -0.110 0.000 1.165 102 A CA -0.804 51.148 52.037 -0.141 0.000 0.824 102 A CB -0.284 18.603 19.000 -0.189 0.000 1.100 102 A HN 0.865 nan 8.150 nan 0.000 0.516 103 N N 1.683 120.324 118.700 -0.099 0.000 2.142 103 N HA -0.103 4.636 4.740 -0.001 0.000 0.186 103 N C 1.180 176.646 175.510 -0.074 0.000 1.023 103 N CA 1.738 54.744 53.050 -0.073 0.000 0.852 103 N CB -0.303 38.147 38.487 -0.061 0.000 0.998 103 N HN 0.553 nan 8.380 nan 0.000 0.424 104 S N 1.204 116.846 115.700 -0.097 0.000 2.981 104 S HA -0.024 4.446 4.470 -0.001 0.000 0.235 104 S C 0.362 174.915 174.600 -0.079 0.000 0.983 104 S CA 0.202 58.348 58.200 -0.090 0.000 1.051 104 S CB -0.934 62.194 63.200 -0.119 0.000 0.814 104 S HN 0.434 nan 8.310 nan 0.000 0.518 105 D N 1.374 121.735 120.400 -0.065 0.000 3.608 105 D HA -0.334 4.305 4.640 -0.001 0.000 0.152 105 D C 1.173 177.442 176.300 -0.052 0.000 0.971 105 D CA 3.231 57.209 54.000 -0.038 0.000 1.072 105 D CB -1.149 39.648 40.800 -0.005 0.000 0.507 105 D HN 0.481 nan 8.370 nan 0.000 0.520 106 T N -5.648 108.901 114.554 -0.008 0.000 3.719 106 T HA 0.148 4.498 4.350 -0.001 0.000 0.285 106 T C 0.588 175.276 174.700 -0.020 0.000 0.963 106 T CA 0.361 62.440 62.100 -0.035 0.000 1.154 106 T CB -0.521 68.343 68.868 -0.006 0.000 1.123 106 T HN 0.419 nan 8.240 nan 0.000 0.448 107 H N 2.315 121.372 119.070 -0.022 0.000 3.513 107 H HA 0.584 5.140 4.556 -0.000 0.000 0.253 107 H C -0.169 175.152 175.328 -0.012 0.000 1.514 107 H CA 0.204 56.247 56.048 -0.007 0.000 1.565 107 H CB -0.774 28.986 29.762 -0.004 0.000 1.776 107 H HN 0.350 nan 8.280 nan 0.000 0.562 108 L N 1.654 122.908 121.223 0.051 0.000 2.260 108 L HA 0.404 4.744 4.340 -0.001 0.000 0.265 108 L C -0.554 176.336 176.870 0.034 0.000 1.015 108 L CA -1.357 53.502 54.840 0.031 0.000 0.826 108 L CB 1.002 43.060 42.059 -0.001 0.000 1.373 108 L HN 0.228 nan 8.230 nan 0.000 0.450 109 L N 0.277 121.510 121.223 0.017 0.000 2.334 109 L HA 0.364 4.703 4.340 -0.001 0.000 0.272 109 L C -0.072 176.813 176.870 0.025 0.000 1.020 109 L CA -0.325 54.520 54.840 0.008 0.000 0.812 109 L CB 1.260 43.289 42.059 -0.049 0.000 1.264 109 L HN 0.478 nan 8.230 nan 0.000 0.439 110 Q N 1.326 121.165 119.800 0.066 0.000 2.286 110 Q HA 0.344 4.684 4.340 -0.001 0.000 0.290 110 Q C 0.875 176.905 176.000 0.049 0.000 1.049 110 Q CA 0.934 56.805 55.803 0.113 0.000 0.923 110 Q CB 0.263 29.162 28.738 0.269 0.000 1.183 110 Q HN 0.937 nan 8.270 nan 0.000 0.383 111 G N 1.974 110.808 108.800 0.056 0.000 2.213 111 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.226 111 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.226 111 G C 0.070 174.981 174.900 0.017 0.000 0.992 111 G CA -0.235 44.883 45.100 0.031 0.000 0.632 111 G HN 0.537 nan 8.290 nan 0.000 0.511 112 Q N 1.052 120.862 119.800 0.016 0.000 2.259 112 Q HA 0.620 4.960 4.340 -0.001 0.000 0.246 112 Q C 0.307 176.313 176.000 0.010 0.000 0.920 112 Q CA -0.067 55.739 55.803 0.005 0.000 0.895 112 Q CB 1.037 29.773 28.738 -0.005 0.000 1.220 112 Q HN 0.341 nan 8.270 nan 0.000 0.439 113 S N 1.963 117.662 115.700 -0.002 0.000 2.603 113 S HA 0.337 4.806 4.470 -0.001 0.000 0.268 113 S C -0.653 173.924 174.600 -0.038 0.000 1.317 113 S CA -0.617 57.580 58.200 -0.006 0.000 1.012 113 S CB 0.605 63.800 63.200 -0.008 0.000 0.926 113 S HN 0.444 nan 8.310 nan 0.000 0.539 114 L N 1.842 123.033 121.223 -0.054 0.000 2.354 114 L HA 0.678 5.018 4.340 -0.001 0.000 0.269 114 L C -1.076 175.726 176.870 -0.112 0.000 1.005 114 L CA -0.166 54.588 54.840 -0.143 0.000 0.819 114 L CB 1.893 43.790 42.059 -0.271 0.000 1.311 114 L HN 0.697 nan 8.230 nan 0.000 0.423 115 T N 5.453 119.927 114.554 -0.133 0.000 3.071 115 T HA 0.510 4.860 4.350 -0.001 0.000 0.311 115 T C -0.643 173.993 174.700 -0.108 0.000 1.042 115 T CA -0.356 61.691 62.100 -0.089 0.000 1.028 115 T CB 1.553 70.386 68.868 -0.058 0.000 1.068 115 T HN 0.423 nan 8.240 nan 0.000 0.451 116 L N 2.917 124.089 121.223 -0.085 0.000 2.322 116 L HA 0.623 4.963 4.340 -0.001 0.000 0.281 116 L C 0.127 176.964 176.870 -0.055 0.000 1.014 116 L CA -0.738 54.052 54.840 -0.083 0.000 0.815 116 L CB 1.842 43.862 42.059 -0.065 0.000 1.247 116 L HN 0.573 nan 8.230 nan 0.000 0.421 117 T N 3.566 118.082 114.554 -0.063 0.000 2.797 117 T HA 0.446 4.795 4.350 -0.001 0.000 0.279 117 T C -0.500 174.169 174.700 -0.051 0.000 0.991 117 T CA -0.433 61.640 62.100 -0.045 0.000 0.979 117 T CB 1.870 70.714 68.868 -0.040 0.000 0.943 117 T HN 0.236 nan 8.240 nan 0.000 0.444 118 L N 3.107 124.317 121.223 -0.021 0.000 2.260 118 L HA 0.405 4.744 4.340 -0.001 0.000 0.289 118 L C 0.248 177.138 176.870 0.034 0.000 1.057 118 L CA -0.167 54.673 54.840 0.000 0.000 0.811 118 L CB 0.657 42.733 42.059 0.029 0.000 1.184 118 L HN 0.652 nan 8.230 nan 0.000 0.429 119 E N 3.411 123.632 120.200 0.036 0.000 1.986 119 E HA 0.306 4.655 4.350 -0.001 0.000 0.264 119 E C -0.861 175.817 176.600 0.130 0.000 1.023 119 E CA -0.318 56.112 56.400 0.049 0.000 0.834 119 E CB 0.459 30.163 29.700 0.006 0.000 1.111 119 E HN 0.734 nan 8.360 nan 0.000 0.417 120 S N 3.804 119.590 115.700 0.143 0.000 2.593 120 S HA 0.656 5.125 4.470 -0.001 0.000 0.297 120 S C -2.273 172.352 174.600 0.041 0.000 1.112 120 S CA -1.486 56.823 58.200 0.182 0.000 1.043 120 S CB 1.619 64.992 63.200 0.289 0.000 1.054 120 S HN 0.300 nan 8.310 nan 0.000 0.516 121 P HA 0.388 nan 4.420 nan 0.000 0.276 121 P C -2.884 174.408 177.300 -0.012 0.000 1.252 121 P CA -1.787 61.276 63.100 -0.062 0.000 0.802 121 P CB -0.917 30.694 31.700 -0.147 0.000 1.035 122 P HA 0.183 nan 4.420 nan 0.000 0.264 122 P C 0.798 178.104 177.300 0.009 0.000 1.229 122 P CA 1.089 64.192 63.100 0.005 0.000 0.780 122 P CB -0.339 31.361 31.700 -0.000 0.000 0.808 123 G N 1.992 110.807 108.800 0.025 0.000 2.192 123 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.193 123 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.193 123 G C 0.097 175.029 174.900 0.052 0.000 0.999 123 G CA 0.069 45.188 45.100 0.031 0.000 0.659 123 G HN 0.689 nan 8.290 nan 0.000 0.503 124 S N -0.435 115.311 115.700 0.076 0.000 2.503 124 S HA 0.815 5.285 4.470 -0.001 0.000 0.301 124 S C -0.324 174.358 174.600 0.137 0.000 1.087 124 S CA -0.047 58.230 58.200 0.129 0.000 1.042 124 S CB 2.364 65.688 63.200 0.206 0.000 1.043 124 S HN 0.745 nan 8.310 nan 0.000 0.489 125 S N 3.392 119.166 115.700 0.123 0.000 2.389 125 S HA 0.502 4.972 4.470 -0.001 0.000 0.201 125 S C -2.458 172.188 174.600 0.077 0.000 1.422 125 S CA -0.728 57.526 58.200 0.091 0.000 1.216 125 S CB 0.855 64.091 63.200 0.061 0.000 1.130 125 S HN 0.780 nan 8.310 nan 0.000 0.465 126 P HA 0.598 nan 4.420 nan 0.000 0.289 126 P C -0.800 176.486 177.300 -0.024 0.000 1.300 126 P CA -0.752 62.345 63.100 -0.004 0.000 0.828 126 P CB 1.244 32.872 31.700 -0.120 0.000 1.235 127 S N -0.616 115.056 115.700 -0.046 0.000 2.473 127 S HA 0.487 4.956 4.470 -0.001 0.000 0.307 127 S C -0.245 174.330 174.600 -0.042 0.000 1.094 127 S CA -0.536 57.647 58.200 -0.029 0.000 1.070 127 S CB 0.905 64.096 63.200 -0.014 0.000 1.019 127 S HN 0.202 nan 8.310 nan 0.000 0.480 128 V N 3.602 123.505 119.914 -0.018 0.000 2.630 128 V HA 0.645 4.765 4.120 -0.001 0.000 0.305 128 V C -0.210 175.897 176.094 0.022 0.000 1.046 128 V CA -0.702 61.598 62.300 0.000 0.000 0.934 128 V CB 1.735 33.566 31.823 0.014 0.000 1.003 128 V HN 0.785 nan 8.190 nan 0.000 0.451 129 Q N 2.678 122.501 119.800 0.038 0.000 2.309 129 Q HA 0.382 4.722 4.340 -0.001 0.000 0.254 129 Q C -2.005 174.040 176.000 0.074 0.000 0.938 129 Q CA -0.260 55.569 55.803 0.043 0.000 0.789 129 Q CB 1.872 30.622 28.738 0.019 0.000 1.313 129 Q HN 0.839 nan 8.270 nan 0.000 0.438 130 c N 3.275 121.937 118.600 0.104 0.000 2.379 130 c HA 0.693 5.262 4.570 -0.001 0.000 0.323 130 c C -0.125 174.012 174.090 0.078 0.000 1.262 130 c CA -0.671 55.758 56.329 0.166 0.000 1.581 130 c CB 1.251 43.950 42.510 0.316 0.000 2.221 130 c HN 0.831 nan 8.230 nan 0.000 0.497 131 R N 1.945 122.442 120.500 -0.005 0.000 2.439 131 R HA 0.533 4.873 4.340 -0.001 0.000 0.310 131 R C 0.220 176.252 176.300 -0.447 0.000 0.955 131 R CA 0.136 56.128 56.100 -0.180 0.000 0.853 131 R CB 1.186 31.418 30.300 -0.114 0.000 1.171 131 R HN 0.933 nan 8.270 nan 0.000 0.449 132 S N 3.787 118.980 115.700 -0.845 0.000 2.608 132 S HA 0.283 4.753 4.470 -0.001 0.000 0.261 132 S C -1.666 172.535 174.600 -0.665 0.000 1.314 132 S CA -0.929 56.431 58.200 -1.400 0.000 0.992 132 S CB 1.053 63.427 63.200 -1.377 0.000 0.935 132 S HN 0.525 nan 8.310 nan 0.000 0.564 133 P HA -0.102 nan 4.420 nan 0.000 0.218 133 P C 0.683 177.873 177.300 -0.182 0.000 1.146 133 P CA 1.225 64.186 63.100 -0.231 0.000 0.813 133 P CB -0.084 31.543 31.700 -0.121 0.000 0.778 134 R N -1.543 118.831 120.500 -0.210 0.000 2.480 134 R HA 0.491 4.831 4.340 -0.001 0.000 0.277 134 R C 1.218 177.429 176.300 -0.149 0.000 1.008 134 R CA 0.405 56.419 56.100 -0.143 0.000 1.090 134 R CB -1.336 28.902 30.300 -0.104 0.000 1.234 134 R HN 0.022 nan 8.270 nan 0.000 0.549 135 G N 0.874 109.563 108.800 -0.185 0.000 2.189 135 G HA2 -0.445 3.514 3.960 -0.001 0.000 0.267 135 G HA3 -0.445 3.514 3.960 -0.001 0.000 0.267 135 G C 0.029 174.833 174.900 -0.160 0.000 0.975 135 G CA 0.544 45.552 45.100 -0.153 0.000 0.644 135 G HN 0.539 nan 8.290 nan 0.000 0.537 136 K N 1.683 121.955 120.400 -0.213 0.000 2.378 136 K HA 0.324 4.643 4.320 -0.001 0.000 0.288 136 K C 0.679 177.160 176.600 -0.199 0.000 1.057 136 K CA -0.039 56.143 56.287 -0.176 0.000 0.971 136 K CB 0.062 32.458 32.500 -0.172 0.000 0.975 136 K HN 0.514 nan 8.250 nan 0.000 0.475 137 N N 5.284 123.923 118.700 -0.101 0.000 2.370 137 N HA 0.415 5.155 4.740 -0.001 0.000 0.303 137 N C -0.534 174.981 175.510 0.009 0.000 1.103 137 N CA -0.860 52.155 53.050 -0.058 0.000 0.848 137 N CB 1.466 39.926 38.487 -0.045 0.000 1.235 137 N HN 0.571 nan 8.380 nan 0.000 0.496 138 I N -2.099 118.505 120.570 0.057 0.000 2.608 138 I HA 0.484 4.654 4.170 -0.001 0.000 0.295 138 I C -1.494 174.662 176.117 0.066 0.000 1.049 138 I CA -1.070 60.279 61.300 0.082 0.000 1.063 138 I CB 2.088 40.175 38.000 0.145 0.000 1.248 138 I HN 0.373 nan 8.210 nan 0.000 0.424 139 Q N 4.361 124.189 119.800 0.047 0.000 2.337 139 Q HA 0.940 5.279 4.340 -0.001 0.000 0.270 139 Q C -0.393 175.625 176.000 0.030 0.000 1.043 139 Q CA -0.691 55.133 55.803 0.034 0.000 0.794 139 Q CB 2.176 30.927 28.738 0.021 0.000 1.281 139 Q HN 1.072 nan 8.270 nan 0.000 0.446 140 G N -0.630 108.185 108.800 0.026 0.000 2.489 140 G HA2 0.573 4.532 3.960 -0.001 0.000 0.305 140 G HA3 0.573 4.532 3.960 -0.001 0.000 0.305 140 G C -1.057 173.852 174.900 0.014 0.000 1.311 140 G CA -0.444 44.668 45.100 0.021 0.000 0.813 140 G HN 0.810 nan 8.290 nan 0.000 0.480 141 G N -0.784 108.025 108.800 0.015 0.000 4.803 141 G HA2 0.527 4.486 3.960 -0.001 0.000 0.266 141 G HA3 0.527 4.486 3.960 -0.001 0.000 0.266 141 G C 0.030 174.943 174.900 0.021 0.000 1.111 141 G CA 0.815 45.923 45.100 0.014 0.000 0.874 141 G HN 0.824 nan 8.290 nan 0.000 0.555 142 K N -0.971 119.440 120.400 0.018 0.000 3.007 142 K HA 0.048 4.368 4.320 -0.001 0.000 0.285 142 K C -0.368 176.236 176.600 0.008 0.000 2.911 142 K CA 0.430 56.728 56.287 0.019 0.000 1.590 142 K CB -0.091 32.422 32.500 0.021 0.000 3.131 142 K HN 0.050 nan 8.250 nan 0.000 0.338 143 T N 1.683 116.242 114.554 0.007 0.000 2.772 143 T HA 0.642 4.992 4.350 -0.001 0.000 0.288 143 T C -1.350 173.354 174.700 0.007 0.000 0.994 143 T CA -0.593 61.507 62.100 0.000 0.000 0.951 143 T CB 0.434 69.299 68.868 -0.003 0.000 0.933 143 T HN 0.131 nan 8.240 nan 0.000 0.447 144 L N 4.077 125.305 121.223 0.009 0.000 2.325 144 L HA 0.682 5.022 4.340 -0.001 0.000 0.279 144 L C 0.371 177.254 176.870 0.022 0.000 1.054 144 L CA 0.154 55.011 54.840 0.028 0.000 0.804 144 L CB 1.956 44.046 42.059 0.053 0.000 1.200 144 L HN 0.628 nan 8.230 nan 0.000 0.436 145 S N 0.635 116.359 115.700 0.040 0.000 2.661 145 S HA 0.880 5.350 4.470 -0.001 0.000 0.285 145 S C -1.364 173.281 174.600 0.074 0.000 1.138 145 S CA -0.655 57.566 58.200 0.035 0.000 0.855 145 S CB 2.441 65.653 63.200 0.020 0.000 1.136 145 S HN 0.210 nan 8.310 nan 0.000 0.484 146 V N 2.182 122.138 119.914 0.070 0.000 2.624 146 V HA 0.239 4.359 4.120 -0.001 0.000 0.294 146 V C 0.969 177.102 176.094 0.065 0.000 1.077 146 V CA -0.589 61.775 62.300 0.106 0.000 0.905 146 V CB 1.096 33.040 31.823 0.202 0.000 1.025 146 V HN 1.028 nan 8.190 nan 0.000 0.440 147 S N 2.856 118.588 115.700 0.052 0.000 2.351 147 S HA -0.154 4.316 4.470 -0.001 0.000 0.220 147 S C 0.801 175.424 174.600 0.039 0.000 1.035 147 S CA 1.181 59.403 58.200 0.036 0.000 1.031 147 S CB -0.030 63.188 63.200 0.030 0.000 0.928 147 S HN 0.800 nan 8.310 nan 0.000 0.433 148 Q N 0.314 120.144 119.800 0.051 0.000 2.331 148 Q HA 0.564 4.904 4.340 -0.001 0.000 0.267 148 Q C -1.574 174.474 176.000 0.080 0.000 1.006 148 Q CA -0.875 54.960 55.803 0.054 0.000 0.818 148 Q CB 1.053 29.819 28.738 0.046 0.000 1.276 148 Q HN 0.299 nan 8.270 nan 0.000 0.450 149 L N 2.629 123.904 121.223 0.086 0.000 2.439 149 L HA 0.435 4.775 4.340 -0.001 0.000 0.259 149 L C -0.047 176.888 176.870 0.110 0.000 1.129 149 L CA 0.251 55.165 54.840 0.124 0.000 0.803 149 L CB 1.223 43.353 42.059 0.117 0.000 1.161 149 L HN 0.674 nan 8.230 nan 0.000 0.462 150 E N 0.385 120.657 120.200 0.120 0.000 2.369 150 E HA 0.173 4.523 4.350 -0.001 0.000 0.270 150 E C 0.436 177.096 176.600 0.101 0.000 0.909 150 E CA -0.771 55.688 56.400 0.098 0.000 0.775 150 E CB 1.786 31.527 29.700 0.069 0.000 1.270 150 E HN 0.405 nan 8.360 nan 0.000 0.445 151 L N 1.915 123.192 121.223 0.090 0.000 2.089 151 L HA -0.251 4.088 4.340 -0.001 0.000 0.213 151 L C 1.557 178.462 176.870 0.058 0.000 1.079 151 L CA 2.199 57.084 54.840 0.075 0.000 0.758 151 L CB -0.295 41.791 42.059 0.044 0.000 0.891 151 L HN 0.449 nan 8.230 nan 0.000 0.433 152 Q N -0.542 119.282 119.800 0.041 0.000 2.515 152 Q HA -0.067 4.273 4.340 -0.001 0.000 0.212 152 Q C 1.276 177.291 176.000 0.024 0.000 0.970 152 Q CA 0.744 56.559 55.803 0.019 0.000 0.941 152 Q CB -0.190 28.544 28.738 -0.007 0.000 0.998 152 Q HN 0.545 nan 8.270 nan 0.000 0.518 153 D N -0.762 119.691 120.400 0.089 0.000 2.340 153 D HA 0.004 4.644 4.640 -0.001 0.000 0.220 153 D C -0.072 176.408 176.300 0.300 0.000 1.039 153 D CA 0.221 54.330 54.000 0.181 0.000 0.866 153 D CB 0.282 41.302 40.800 0.366 0.000 0.913 153 D HN 0.027 nan 8.370 nan 0.000 0.523 154 S N -0.069 115.732 115.700 0.170 0.000 2.505 154 S HA 0.476 4.946 4.470 -0.001 0.000 0.276 154 S C 0.429 175.106 174.600 0.128 0.000 1.274 154 S CA 0.183 58.470 58.200 0.145 0.000 1.053 154 S CB 0.574 63.812 63.200 0.064 0.000 0.919 154 S HN 0.428 nan 8.310 nan 0.000 0.490 155 G N 3.231 112.134 108.800 0.171 0.000 2.332 155 G HA2 0.095 4.055 3.960 -0.001 0.000 0.265 155 G HA3 0.095 4.055 3.960 -0.001 0.000 0.265 155 G C -1.021 174.016 174.900 0.228 0.000 1.329 155 G CA -0.648 44.534 45.100 0.136 0.000 0.949 155 G HN 0.630 nan 8.290 nan 0.000 0.476 156 T N 1.308 115.965 114.554 0.172 0.000 2.744 156 T HA 0.506 4.856 4.350 -0.001 0.000 0.291 156 T C -0.781 174.071 174.700 0.253 0.000 0.957 156 T CA 0.152 62.377 62.100 0.208 0.000 1.002 156 T CB 0.445 69.382 68.868 0.116 0.000 0.919 156 T HN 0.397 nan 8.240 nan 0.000 0.468 157 W N 2.329 123.640 121.300 0.018 0.000 2.313 157 W HA 0.429 5.088 4.660 -0.000 0.000 0.328 157 W C 0.416 176.956 176.519 0.035 0.000 1.197 157 W CA -0.683 56.675 57.345 0.021 0.000 1.235 157 W CB 0.522 29.994 29.460 0.020 0.000 1.158 157 W HN 0.372 nan 8.180 nan 0.000 0.578 158 T N 2.676 117.344 114.554 0.191 0.000 2.809 158 T HA 0.348 4.698 4.350 -0.001 0.000 0.296 158 T C -0.942 173.848 174.700 0.150 0.000 1.015 158 T CA -0.498 61.684 62.100 0.138 0.000 0.954 158 T CB 0.190 69.091 68.868 0.056 0.000 0.950 158 T HN 0.293 nan 8.240 nan 0.000 0.450 159 c N 3.900 122.616 118.600 0.193 0.000 2.264 159 c HA 0.531 5.101 4.570 -0.001 0.000 0.322 159 c C 0.897 175.087 174.090 0.166 0.000 1.210 159 c CA -0.780 55.666 56.329 0.196 0.000 1.539 159 c CB -0.487 42.168 42.510 0.243 0.000 2.167 159 c HN 0.822 nan 8.230 nan 0.000 0.463 160 T N 3.340 117.939 114.554 0.075 0.000 2.743 160 T HA 0.426 4.775 4.350 -0.001 0.000 0.292 160 T C 0.189 174.884 174.700 -0.007 0.000 0.972 160 T CA -0.077 62.025 62.100 0.004 0.000 0.967 160 T CB 0.826 69.681 68.868 -0.021 0.000 0.926 160 T HN 0.419 nan 8.240 nan 0.000 0.459 161 V N 4.872 124.756 119.914 -0.050 0.000 2.617 161 V HA 0.558 4.678 4.120 -0.001 0.000 0.298 161 V C -0.101 175.897 176.094 -0.161 0.000 1.048 161 V CA -0.860 61.364 62.300 -0.127 0.000 0.964 161 V CB 1.804 33.481 31.823 -0.244 0.000 1.004 161 V HN 0.705 nan 8.190 nan 0.000 0.466 162 L N 3.720 124.854 121.223 -0.148 0.000 2.404 162 L HA 0.680 5.020 4.340 -0.001 0.000 0.272 162 L C -0.920 175.903 176.870 -0.077 0.000 0.980 162 L CA -0.279 54.507 54.840 -0.091 0.000 0.836 162 L CB 1.684 43.716 42.059 -0.045 0.000 1.238 162 L HN 0.787 nan 8.230 nan 0.000 0.408 163 Q N 3.727 123.511 119.800 -0.027 0.000 2.271 163 Q HA 0.392 4.732 4.340 -0.001 0.000 0.268 163 Q C -0.619 175.438 176.000 0.095 0.000 1.021 163 Q CA -0.322 55.522 55.803 0.068 0.000 0.802 163 Q CB 1.647 30.514 28.738 0.214 0.000 1.282 163 Q HN 0.620 nan 8.270 nan 0.000 0.431 164 N N 3.601 122.349 118.700 0.081 0.000 2.725 164 N HA -0.289 4.451 4.740 -0.001 0.000 0.251 164 N C -0.600 174.941 175.510 0.052 0.000 1.031 164 N CA 1.212 54.304 53.050 0.070 0.000 0.720 164 N CB -0.801 37.738 38.487 0.087 0.000 0.930 164 N HN 0.855 nan 8.380 nan 0.000 0.543 165 Q N -2.808 117.014 119.800 0.036 0.000 2.393 165 Q HA -0.353 3.986 4.340 -0.001 0.000 0.235 165 Q C -0.911 175.103 176.000 0.023 0.000 0.823 165 Q CA 1.566 57.384 55.803 0.024 0.000 1.284 165 Q CB -0.224 28.529 28.738 0.024 0.000 1.669 165 Q HN 0.405 nan 8.270 nan 0.000 0.597 166 K N 1.003 121.422 120.400 0.032 0.000 2.221 166 K HA 0.561 4.880 4.320 -0.001 0.000 0.243 166 K C -0.372 176.232 176.600 0.006 0.000 0.968 166 K CA -0.346 55.960 56.287 0.031 0.000 0.846 166 K CB 1.695 34.234 32.500 0.065 0.000 1.141 166 K HN 0.286 nan 8.250 nan 0.000 0.434 167 K N -1.545 118.848 120.400 -0.012 0.000 2.501 167 K HA 0.540 4.860 4.320 -0.001 0.000 0.252 167 K C -0.718 175.831 176.600 -0.086 0.000 0.934 167 K CA -0.953 55.301 56.287 -0.055 0.000 0.797 167 K CB 1.469 33.936 32.500 -0.054 0.000 1.270 167 K HN 0.234 nan 8.250 nan 0.000 0.431 168 V N -1.262 118.558 119.914 -0.157 0.000 2.715 168 V HA 0.575 4.694 4.120 -0.001 0.000 0.310 168 V C -0.605 175.241 176.094 -0.412 0.000 1.054 168 V CA -0.730 61.394 62.300 -0.293 0.000 0.928 168 V CB 1.597 33.202 31.823 -0.364 0.000 1.007 168 V HN 1.002 nan 8.190 nan 0.000 0.437 169 E N 2.292 122.230 120.200 -0.436 0.000 2.151 169 E HA 0.581 4.931 4.350 -0.001 0.000 0.275 169 E C -1.977 174.389 176.600 -0.390 0.000 0.936 169 E CA -0.690 55.531 56.400 -0.300 0.000 0.777 169 E CB 1.442 31.059 29.700 -0.139 0.000 1.108 169 E HN 0.671 nan 8.360 nan 0.000 0.401 170 F N 3.698 123.667 119.950 0.032 0.000 2.430 170 F HA 0.346 4.873 4.527 -0.000 0.000 0.362 170 F C -0.106 175.729 175.800 0.059 0.000 1.103 170 F CA -0.844 57.182 58.000 0.043 0.000 1.045 170 F CB 1.311 40.335 39.000 0.041 0.000 1.276 170 F HN 0.186 nan 8.300 nan 0.000 0.444 171 K N 4.825 125.359 120.400 0.222 0.000 2.276 171 K HA 0.545 4.864 4.320 -0.001 0.000 0.285 171 K C -0.622 176.079 176.600 0.169 0.000 1.062 171 K CA -0.290 56.102 56.287 0.175 0.000 0.918 171 K CB 1.195 33.765 32.500 0.118 0.000 1.055 171 K HN 0.381 nan 8.250 nan 0.000 0.477 172 I N 2.403 123.079 120.570 0.177 0.000 2.436 172 I HA 0.198 4.367 4.170 -0.001 0.000 0.289 172 I C -0.602 175.575 176.117 0.100 0.000 1.010 172 I CA -0.937 60.423 61.300 0.100 0.000 1.098 172 I CB 1.715 39.730 38.000 0.025 0.000 1.266 172 I HN 0.507 nan 8.210 nan 0.000 0.434 173 D N 6.348 126.781 120.400 0.055 0.000 2.295 173 D HA 0.447 5.086 4.640 -0.001 0.000 0.248 173 D C -0.135 176.150 176.300 -0.026 0.000 1.154 173 D CA 0.007 54.042 54.000 0.058 0.000 0.857 173 D CB 1.276 42.104 40.800 0.047 0.000 1.117 173 D HN 0.169 nan 8.370 nan 0.000 0.468 174 I N 2.268 122.826 120.570 -0.020 0.000 2.530 174 I HA 0.355 4.525 4.170 -0.001 0.000 0.297 174 I C -0.276 175.825 176.117 -0.026 0.000 1.011 174 I CA -0.997 60.234 61.300 -0.115 0.000 1.107 174 I CB 1.718 39.535 38.000 -0.304 0.000 1.285 174 I HN 0.084 nan 8.210 nan 0.000 0.436 175 V N 6.153 126.010 119.914 -0.095 0.000 2.349 175 V HA 0.287 4.407 4.120 -0.001 0.000 0.284 175 V C -0.044 175.996 176.094 -0.091 0.000 1.014 175 V CA -0.661 61.550 62.300 -0.148 0.000 0.826 175 V CB 1.846 33.405 31.823 -0.440 0.000 1.009 175 V HN 0.441 nan 8.190 nan 0.000 0.431 176 V N 6.303 126.213 119.914 -0.006 0.000 2.320 176 V HA 0.295 4.415 4.120 -0.001 0.000 0.265 176 V C 0.253 176.374 176.094 0.045 0.000 1.048 176 V CA -0.601 61.722 62.300 0.038 0.000 0.865 176 V CB 0.978 32.854 31.823 0.088 0.000 1.043 176 V HN 0.576 nan 8.190 nan 0.000 0.474 177 L N 4.617 125.869 121.223 0.049 0.000 2.543 177 L HA 0.290 4.630 4.340 -0.001 0.000 0.285 177 L C 0.842 177.803 176.870 0.153 0.000 1.236 177 L CA 0.939 55.829 54.840 0.085 0.000 0.871 177 L CB 0.431 42.551 42.059 0.102 0.000 1.121 177 L HN 0.790 nan 8.230 nan 0.000 0.501 178 A N 4.458 127.362 122.820 0.140 0.000 2.279 178 A HA 0.761 5.081 4.320 -0.001 0.000 0.303 178 A C -0.813 176.925 177.584 0.256 0.000 1.108 178 A CA -0.349 51.781 52.037 0.155 0.000 0.830 178 A CB 0.519 19.549 19.000 0.051 0.000 1.106 178 A HN 0.639 nan 8.150 nan 0.000 0.493 179 F N -1.079 118.880 119.950 0.016 0.000 2.650 179 F HA 0.615 5.142 4.527 -0.000 0.000 0.310 179 F C -0.916 174.892 175.800 0.012 0.000 1.112 179 F CA -0.941 57.068 58.000 0.015 0.000 0.986 179 F CB 1.198 40.208 39.000 0.016 0.000 1.285 179 F HN 0.454 nan 8.300 nan 0.000 0.440 180 Q N 2.782 122.601 119.800 0.032 0.000 2.215 180 Q HA 0.427 4.767 4.340 -0.001 0.000 0.256 180 Q C -0.243 175.788 176.000 0.052 0.000 0.972 180 Q CA -0.811 54.954 55.803 -0.063 0.000 0.889 180 Q CB 2.050 30.776 28.738 -0.021 0.000 1.281 180 Q HN 0.660 nan 8.270 nan 0.000 0.456 181 K N 0.000 120.399 120.400 -0.001 0.000 2.780 181 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 181 K CA 0.000 56.321 56.287 0.056 0.000 0.838 181 K CB 0.000 32.510 32.500 0.016 0.000 1.064 181 K HN 0.000 nan 8.250 nan 0.000 0.543