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 2b67_1_D DATA FIRST_RESID 2 DATA SEQUENCE KFLELNKKRH ATKHFTDKLV DPKDVRTAIE IATLAPSAHN SQPWKFVVVR DATA SEQUENCE EKNAELAKLA YGSNFEQVSS APVTIALFTD TDLAKRARKI ARVGGANNFS DATA SEQUENCE EEQLQYFXKN LPAEFARYSE QQVSDYLALN AGLVAXNLVL ALTDQGIGSN DATA SEQUENCE IILGFDKSKV NEVLEIEDRF RPELLITVGY TDEKLEPSYR LPVDEIIEKR 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.672 176.600 0.120 0.000 0.988 2 K CA 0.000 56.334 56.287 0.078 0.000 0.838 2 K CB 0.000 32.547 32.500 0.077 0.000 1.064 3 F N 2.031 121.974 119.950 -0.012 0.000 2.186 3 F HA 0.010 4.515 4.527 -0.036 0.000 0.299 3 F C 1.669 177.457 175.800 -0.021 0.000 1.090 3 F CA 1.213 59.203 58.000 -0.016 0.000 1.307 3 F CB -0.089 38.902 39.000 -0.015 0.000 1.019 3 F HN 0.157 nan 8.300 nan 0.000 0.489 4 L N 0.914 122.108 121.223 -0.049 0.000 2.012 4 L HA -0.223 4.092 4.340 -0.043 0.000 0.210 4 L C 2.354 179.134 176.870 -0.149 0.000 1.073 4 L CA 2.448 57.209 54.840 -0.131 0.000 0.748 4 L CB -1.314 40.722 42.059 -0.038 0.000 0.891 4 L HN 0.377 nan 8.230 nan 0.000 0.431 5 E N -0.865 119.288 120.200 -0.079 0.000 2.058 5 E HA -0.287 4.038 4.350 -0.043 0.000 0.194 5 E C 2.229 178.770 176.600 -0.098 0.000 0.997 5 E CA 1.687 58.048 56.400 -0.063 0.000 0.801 5 E CB -0.318 29.370 29.700 -0.019 0.000 0.746 5 E HN 0.464 nan 8.360 nan 0.000 0.450 6 L N 1.759 122.910 121.223 -0.119 0.000 2.017 6 L HA -0.200 4.114 4.340 -0.043 0.000 0.208 6 L C 1.918 178.642 176.870 -0.243 0.000 1.073 6 L CA 1.831 56.586 54.840 -0.142 0.000 0.745 6 L CB -0.699 41.304 42.059 -0.092 0.000 0.894 6 L HN 0.175 nan 8.230 nan 0.000 0.432 7 N N -0.154 118.308 118.700 -0.397 0.000 2.149 7 N HA -0.215 4.499 4.740 -0.043 0.000 0.188 7 N C 1.648 176.987 175.510 -0.286 0.000 1.019 7 N CA 1.486 54.303 53.050 -0.387 0.000 0.857 7 N CB -0.082 38.123 38.487 -0.471 0.000 0.997 7 N HN 0.499 nan 8.380 nan 0.000 0.426 8 K N 0.788 121.052 120.400 -0.227 0.000 2.366 8 K HA 0.009 4.304 4.320 -0.043 0.000 0.198 8 K C 1.623 178.096 176.600 -0.212 0.000 1.044 8 K CA 0.578 56.751 56.287 -0.189 0.000 0.973 8 K CB 0.172 32.611 32.500 -0.101 0.000 0.767 8 K HN 0.133 nan 8.250 nan 0.000 0.475 9 K N 0.553 120.847 120.400 -0.176 0.000 2.314 9 K HA 0.015 4.309 4.320 -0.043 0.000 0.198 9 K C 0.811 177.296 176.600 -0.193 0.000 1.045 9 K CA 0.026 56.254 56.287 -0.099 0.000 0.988 9 K CB 0.309 32.785 32.500 -0.040 0.000 0.783 9 K HN -0.029 nan 8.250 nan 0.000 0.484 10 R N 1.306 121.621 120.500 -0.307 0.000 2.298 10 R HA 0.102 4.417 4.340 -0.043 0.000 0.310 10 R C -1.106 174.907 176.300 -0.478 0.000 1.068 10 R CA 0.209 56.149 56.100 -0.266 0.000 0.957 10 R CB 0.347 30.533 30.300 -0.189 0.000 1.003 10 R HN 0.115 nan 8.270 nan 0.000 0.454 11 H N 0.653 119.705 119.070 -0.029 0.000 2.946 11 H HA 0.369 4.899 4.556 -0.044 0.000 0.365 11 H C -0.739 174.574 175.328 -0.025 0.000 1.197 11 H CA -0.578 55.454 56.048 -0.027 0.000 1.131 11 H CB 1.897 31.643 29.762 -0.027 0.000 1.849 11 H HN 0.739 nan 8.280 nan 0.000 0.555 12 A N 1.710 124.596 122.820 0.111 0.000 2.410 12 A HA 0.291 4.585 4.320 -0.043 0.000 0.292 12 A C -0.241 177.345 177.584 0.004 0.000 1.232 12 A CA -0.231 51.833 52.037 0.045 0.000 0.893 12 A CB -0.674 18.346 19.000 0.033 0.000 1.131 12 A HN 0.620 nan 8.150 nan 0.000 0.530 13 T N 3.089 117.625 114.554 -0.029 0.000 2.771 13 T HA 0.296 4.621 4.350 -0.043 0.000 0.291 13 T C 0.930 175.411 174.700 -0.365 0.000 0.954 13 T CA -0.146 61.846 62.100 -0.181 0.000 1.045 13 T CB 1.225 70.000 68.868 -0.154 0.000 0.917 13 T HN 0.692 nan 8.240 nan 0.000 0.484 14 K N 1.117 121.230 120.400 -0.478 0.000 2.391 14 K HA 0.146 4.440 4.320 -0.043 0.000 0.197 14 K C -0.220 175.807 176.600 -0.955 0.000 1.087 14 K CA 0.143 56.070 56.287 -0.599 0.000 1.012 14 K CB 0.549 32.769 32.500 -0.466 0.000 0.925 14 K HN 0.610 nan 8.250 nan 0.000 0.547 15 H N -0.712 117.988 119.070 -0.617 0.000 2.744 15 H HA 0.346 4.875 4.556 -0.044 0.000 0.339 15 H C -1.258 173.754 175.328 -0.526 0.000 1.004 15 H CA -0.688 55.105 56.048 -0.425 0.000 1.257 15 H CB 0.976 30.625 29.762 -0.188 0.000 1.552 15 H HN -0.151 nan 8.280 nan 0.000 0.522 16 F N 0.687 120.697 119.950 0.100 0.000 2.507 16 F HA 0.400 4.902 4.527 -0.042 0.000 0.327 16 F C 1.066 176.915 175.800 0.081 0.000 1.068 16 F CA -1.032 57.013 58.000 0.076 0.000 0.965 16 F CB 1.622 40.646 39.000 0.040 0.000 1.192 16 F HN 0.468 nan 8.300 nan 0.000 0.476 17 T N -2.993 111.729 114.554 0.280 0.000 2.732 17 T HA 0.149 4.473 4.350 -0.043 0.000 0.287 17 T C 0.386 175.185 174.700 0.165 0.000 0.993 17 T CA -0.634 61.573 62.100 0.177 0.000 0.966 17 T CB 0.688 69.638 68.868 0.135 0.000 1.047 17 T HN 0.561 nan 8.240 nan 0.000 0.527 18 D N -0.678 119.780 120.400 0.097 0.000 2.339 18 D HA 0.087 4.701 4.640 -0.043 0.000 0.217 18 D C 0.571 176.902 176.300 0.052 0.000 1.050 18 D CA 0.050 54.090 54.000 0.068 0.000 0.856 18 D CB 0.112 40.937 40.800 0.041 0.000 0.922 18 D HN 0.559 nan 8.370 nan 0.000 0.518 19 K N 1.259 121.690 120.400 0.052 0.000 2.484 19 K HA -0.006 4.288 4.320 -0.043 0.000 0.280 19 K C -0.123 176.527 176.600 0.083 0.000 1.013 19 K CA -0.265 56.015 56.287 -0.011 0.000 1.029 19 K CB 0.467 32.840 32.500 -0.211 0.000 0.902 19 K HN -0.161 nan 8.250 nan 0.000 0.481 20 L N 4.119 125.367 121.223 0.042 0.000 2.439 20 L HA 0.090 4.404 4.340 -0.043 0.000 0.269 20 L C -0.431 176.546 176.870 0.178 0.000 1.179 20 L CA 0.035 54.920 54.840 0.075 0.000 0.828 20 L CB 1.214 43.291 42.059 0.030 0.000 1.106 20 L HN 0.337 nan 8.230 nan 0.000 0.467 21 V N 2.122 122.121 119.914 0.141 0.000 2.333 21 V HA 0.145 4.239 4.120 -0.043 0.000 0.274 21 V C -0.081 176.050 176.094 0.062 0.000 1.028 21 V CA -0.810 61.572 62.300 0.136 0.000 0.851 21 V CB 1.125 32.947 31.823 -0.003 0.000 1.000 21 V HN 0.636 nan 8.190 nan 0.000 0.456 22 D N 7.859 128.306 120.400 0.079 0.000 2.382 22 D HA 0.128 4.743 4.640 -0.043 0.000 0.259 22 D C -1.330 174.976 176.300 0.010 0.000 1.224 22 D CA -1.820 52.203 54.000 0.038 0.000 0.894 22 D CB 1.875 42.703 40.800 0.046 0.000 1.127 22 D HN 0.215 nan 8.370 nan 0.000 0.487 23 P HA -0.199 nan 4.420 nan 0.000 0.218 23 P C 1.148 178.436 177.300 -0.021 0.000 1.146 23 P CA 1.301 64.391 63.100 -0.017 0.000 0.820 23 P CB 0.202 31.893 31.700 -0.015 0.000 0.778 24 K N -0.376 120.016 120.400 -0.013 0.000 2.103 24 K HA -0.129 4.166 4.320 -0.043 0.000 0.204 24 K C 1.383 177.970 176.600 -0.020 0.000 1.052 24 K CA 1.364 57.641 56.287 -0.016 0.000 0.945 24 K CB -0.281 32.214 32.500 -0.008 0.000 0.722 24 K HN -0.032 nan 8.250 nan 0.000 0.443 25 D N 0.455 120.849 120.400 -0.011 0.000 2.144 25 D HA -0.118 4.496 4.640 -0.043 0.000 0.200 25 D C 1.970 178.245 176.300 -0.042 0.000 0.978 25 D CA 0.841 54.832 54.000 -0.015 0.000 0.833 25 D CB -0.096 40.709 40.800 0.010 0.000 0.961 25 D HN 0.023 nan 8.370 nan 0.000 0.470 26 V N 0.947 120.832 119.914 -0.048 0.000 2.295 26 V HA -0.223 3.872 4.120 -0.043 0.000 0.246 26 V C 2.578 178.621 176.094 -0.085 0.000 1.049 26 V CA 1.604 63.864 62.300 -0.066 0.000 1.024 26 V CB -0.414 31.374 31.823 -0.058 0.000 0.648 26 V HN 0.113 nan 8.190 nan 0.000 0.447 27 R N 0.255 120.712 120.500 -0.073 0.000 2.081 27 R HA -0.191 4.124 4.340 -0.043 0.000 0.235 27 R C 2.509 178.748 176.300 -0.102 0.000 1.131 27 R CA 2.128 58.176 56.100 -0.087 0.000 0.960 27 R CB -0.485 29.779 30.300 -0.060 0.000 0.856 27 R HN 0.682 nan 8.270 nan 0.000 0.436 28 T N -2.005 112.503 114.554 -0.077 0.000 2.951 28 T HA 0.066 4.390 4.350 -0.043 0.000 0.268 28 T C 1.879 176.523 174.700 -0.093 0.000 1.073 28 T CA 0.894 62.950 62.100 -0.074 0.000 1.134 28 T CB -0.081 68.759 68.868 -0.047 0.000 0.884 28 T HN 0.306 nan 8.240 nan 0.000 0.479 29 A N 1.309 124.070 122.820 -0.099 0.000 1.930 29 A HA 0.177 4.471 4.320 -0.043 0.000 0.217 29 A C 2.344 179.820 177.584 -0.181 0.000 1.175 29 A CA 1.280 53.250 52.037 -0.111 0.000 0.627 29 A CB -0.731 18.213 19.000 -0.093 0.000 0.815 29 A HN 0.620 nan 8.150 nan 0.000 0.443 30 I N -0.904 119.514 120.570 -0.252 0.000 2.353 30 I HA -0.202 3.942 4.170 -0.043 0.000 0.248 30 I C 2.512 178.390 176.117 -0.399 0.000 1.119 30 I CA 1.519 62.535 61.300 -0.474 0.000 1.417 30 I CB -0.238 37.411 38.000 -0.585 0.000 1.078 30 I HN 0.488 nan 8.210 nan 0.000 0.421 31 E N 1.446 121.505 120.200 -0.235 0.000 2.077 31 E HA -0.209 4.116 4.350 -0.043 0.000 0.193 31 E C 2.311 178.841 176.600 -0.118 0.000 0.989 31 E CA 1.231 57.541 56.400 -0.150 0.000 0.800 31 E CB 0.044 29.688 29.700 -0.094 0.000 0.746 31 E HN 0.441 nan 8.360 nan 0.000 0.452 32 I N 0.873 121.376 120.570 -0.112 0.000 2.179 32 I HA -0.258 3.886 4.170 -0.043 0.000 0.242 32 I C 2.606 178.661 176.117 -0.102 0.000 1.088 32 I CA 1.001 62.252 61.300 -0.082 0.000 1.357 32 I CB -0.396 37.567 38.000 -0.061 0.000 1.051 32 I HN 0.156 nan 8.210 nan 0.000 0.409 33 A N 0.938 123.661 122.820 -0.162 0.000 1.917 33 A HA -0.259 4.036 4.320 -0.043 0.000 0.219 33 A C 2.356 179.799 177.584 -0.236 0.000 1.182 33 A CA 2.555 54.476 52.037 -0.193 0.000 0.633 33 A CB -1.351 17.504 19.000 -0.241 0.000 0.819 33 A HN 0.552 nan 8.150 nan 0.000 0.448 34 T N -1.845 112.559 114.554 -0.249 0.000 3.163 34 T HA 0.141 4.465 4.350 -0.043 0.000 0.260 34 T C 1.411 176.174 174.700 0.105 0.000 1.156 34 T CA 0.836 62.875 62.100 -0.102 0.000 1.072 34 T CB -0.499 68.394 68.868 0.042 0.000 0.937 34 T HN 0.335 nan 8.240 nan 0.000 0.528 35 L N 0.739 121.980 121.223 0.029 0.000 2.465 35 L HA 0.238 4.553 4.340 -0.043 0.000 0.224 35 L C 1.903 178.833 176.870 0.101 0.000 1.145 35 L CA -0.170 54.711 54.840 0.069 0.000 0.834 35 L CB -0.928 41.143 42.059 0.021 0.000 0.944 35 L HN 0.372 nan 8.230 nan 0.000 0.451 36 A N 1.406 124.275 122.820 0.082 0.000 2.555 36 A HA 0.175 4.469 4.320 -0.043 0.000 0.233 36 A C -1.906 175.833 177.584 0.259 0.000 1.060 36 A CA -0.734 51.370 52.037 0.111 0.000 0.759 36 A CB -0.579 18.420 19.000 -0.001 0.000 0.995 36 A HN 0.028 nan 8.150 nan 0.000 0.506 37 P HA 0.359 nan 4.420 nan 0.000 0.276 37 P C -0.510 176.970 177.300 0.299 0.000 1.252 37 P CA -0.163 63.068 63.100 0.218 0.000 0.802 37 P CB 1.217 32.992 31.700 0.125 0.000 1.035 38 S N -0.979 114.856 115.700 0.226 0.000 2.588 38 S HA 0.702 5.146 4.470 -0.043 0.000 0.275 38 S C -0.507 174.134 174.600 0.069 0.000 1.130 38 S CA -1.027 57.258 58.200 0.141 0.000 0.855 38 S CB 1.162 64.352 63.200 -0.017 0.000 1.116 38 S HN 0.603 nan 8.310 nan 0.000 0.472 39 A N 1.922 124.718 122.820 -0.041 0.000 2.548 39 A HA 0.392 4.687 4.320 -0.043 0.000 0.247 39 A C 0.855 178.562 177.584 0.206 0.000 1.067 39 A CA 0.300 52.305 52.037 -0.053 0.000 0.757 39 A CB -1.009 17.878 19.000 -0.188 0.000 0.996 39 A HN 1.291 nan 8.150 nan 0.000 0.504 40 H N 0.794 120.027 119.070 0.272 0.000 3.211 40 H HA -0.192 4.339 4.556 -0.042 0.000 0.240 40 H C 0.779 176.329 175.328 0.371 0.000 1.148 40 H CA 1.182 57.419 56.048 0.316 0.000 1.160 40 H CB -1.664 28.300 29.762 0.338 0.000 1.232 40 H HN 1.130 nan 8.280 nan 0.000 0.321 41 N N 0.076 118.998 118.700 0.369 0.000 2.710 41 N HA -0.220 4.495 4.740 -0.043 0.000 0.249 41 N C 1.094 176.806 175.510 0.336 0.000 1.059 41 N CA 1.176 54.428 53.050 0.338 0.000 0.720 41 N CB -0.851 37.879 38.487 0.406 0.000 0.983 41 N HN 0.698 nan 8.380 nan 0.000 0.544 42 S N -0.102 115.786 115.700 0.314 0.000 2.489 42 S HA -0.156 4.288 4.470 -0.043 0.000 0.228 42 S C 0.706 175.254 174.600 -0.087 0.000 0.995 42 S CA 0.661 59.023 58.200 0.270 0.000 0.934 42 S CB -0.328 63.162 63.200 0.483 0.000 0.771 42 S HN 0.618 nan 8.310 nan 0.000 0.522 43 Q N 0.854 120.420 119.800 -0.390 0.000 2.398 43 Q HA -0.129 4.185 4.340 -0.043 0.000 0.367 43 Q C -2.056 173.270 176.000 -1.124 0.000 1.337 43 Q CA 0.446 55.516 55.803 -1.222 0.000 1.130 43 Q CB -2.010 26.312 28.738 -0.693 0.000 1.320 43 Q HN 0.497 nan 8.270 nan 0.000 0.352 44 P HA 0.087 nan 4.420 nan 0.000 0.228 44 P C -0.951 176.356 177.300 0.011 0.000 1.764 44 P CA 0.095 63.066 63.100 -0.214 0.000 0.929 44 P CB -0.889 30.788 31.700 -0.038 0.000 1.675 45 W N -0.370 121.048 121.300 0.196 0.000 2.706 45 W HA 0.752 5.387 4.660 -0.041 0.000 0.346 45 W C -0.615 176.013 176.519 0.181 0.000 1.071 45 W CA -1.689 55.741 57.345 0.142 0.000 1.206 45 W CB 1.088 30.590 29.460 0.070 0.000 1.413 45 W HN -0.230 nan 8.180 nan 0.000 0.542 46 K N 2.064 122.661 120.400 0.329 0.000 2.507 46 K HA 0.498 4.792 4.320 -0.043 0.000 0.251 46 K C -2.085 174.548 176.600 0.056 0.000 0.943 46 K CA -0.658 55.751 56.287 0.203 0.000 0.794 46 K CB 1.139 33.601 32.500 -0.063 0.000 1.188 46 K HN 0.479 nan 8.250 nan 0.000 0.428 47 F N 3.495 123.511 119.950 0.111 0.000 2.385 47 F HA 0.286 4.787 4.527 -0.044 0.000 0.360 47 F C -0.058 175.765 175.800 0.038 0.000 1.122 47 F CA -0.721 57.324 58.000 0.075 0.000 1.090 47 F CB 1.717 40.728 39.000 0.018 0.000 1.150 47 F HN 0.060 nan 8.300 nan 0.000 0.472 48 V N 5.208 125.234 119.914 0.186 0.000 2.318 48 V HA 0.234 4.329 4.120 -0.043 0.000 0.271 48 V C -0.176 175.966 176.094 0.080 0.000 1.030 48 V CA -0.786 61.575 62.300 0.102 0.000 0.844 48 V CB 1.076 32.960 31.823 0.101 0.000 1.015 48 V HN 0.437 nan 8.190 nan 0.000 0.460 49 V N 6.455 126.398 119.914 0.049 0.000 2.372 49 V HA 0.221 4.315 4.120 -0.043 0.000 0.261 49 V C 0.208 176.296 176.094 -0.010 0.000 1.055 49 V CA -0.315 61.996 62.300 0.018 0.000 0.930 49 V CB 1.154 32.982 31.823 0.008 0.000 1.031 49 V HN 0.587 nan 8.190 nan 0.000 0.479 50 V N 6.989 126.889 119.914 -0.025 0.000 2.364 50 V HA 0.456 4.550 4.120 -0.043 0.000 0.272 50 V C 0.854 176.917 176.094 -0.051 0.000 1.036 50 V CA -0.274 62.005 62.300 -0.036 0.000 0.880 50 V CB 1.146 32.944 31.823 -0.042 0.000 0.991 50 V HN 0.852 nan 8.190 nan 0.000 0.460 51 R N 1.834 122.309 120.500 -0.042 0.000 2.576 51 R HA 0.229 4.544 4.340 -0.043 0.000 0.237 51 R C 1.192 177.470 176.300 -0.036 0.000 0.917 51 R CA 0.005 56.078 56.100 -0.045 0.000 1.002 51 R CB 0.968 31.246 30.300 -0.038 0.000 1.428 51 R HN 0.695 nan 8.270 nan 0.000 0.603 52 E N 0.521 120.703 120.200 -0.029 0.000 2.290 52 E HA 0.091 4.415 4.350 -0.043 0.000 0.199 52 E C 0.744 177.333 176.600 -0.019 0.000 0.912 52 E CA 0.372 56.759 56.400 -0.022 0.000 0.924 52 E CB 0.587 30.277 29.700 -0.017 0.000 0.901 52 E HN -0.001 nan 8.360 nan 0.000 0.487 53 K N 1.286 121.675 120.400 -0.019 0.000 2.446 53 K HA 0.188 4.482 4.320 -0.043 0.000 0.203 53 K C 1.021 177.609 176.600 -0.020 0.000 1.027 53 K CA -0.181 56.099 56.287 -0.012 0.000 1.166 53 K CB 0.216 32.713 32.500 -0.004 0.000 0.869 53 K HN 0.109 nan 8.250 nan 0.000 0.504 54 N N 1.809 120.487 118.700 -0.036 0.000 2.060 54 N HA -0.234 4.480 4.740 -0.043 0.000 0.195 54 N C 1.839 177.319 175.510 -0.051 0.000 1.028 54 N CA 1.716 54.731 53.050 -0.058 0.000 0.861 54 N CB -0.078 38.362 38.487 -0.078 0.000 1.029 54 N HN 0.216 nan 8.380 nan 0.000 0.428 55 A N 1.531 124.333 122.820 -0.030 0.000 1.930 55 A HA -0.135 4.159 4.320 -0.043 0.000 0.217 55 A C 2.105 179.715 177.584 0.043 0.000 1.175 55 A CA 1.137 53.170 52.037 -0.006 0.000 0.627 55 A CB -0.366 18.640 19.000 0.011 0.000 0.815 55 A HN 0.302 nan 8.150 nan 0.000 0.443 56 E N -0.780 119.442 120.200 0.035 0.000 2.077 56 E HA -0.185 4.140 4.350 -0.043 0.000 0.193 56 E C 1.950 178.584 176.600 0.056 0.000 0.989 56 E CA 1.207 57.639 56.400 0.052 0.000 0.800 56 E CB -0.248 29.474 29.700 0.036 0.000 0.746 56 E HN 0.484 nan 8.360 nan 0.000 0.452 57 L N 1.157 122.393 121.223 0.022 0.000 2.046 57 L HA -0.132 4.182 4.340 -0.043 0.000 0.208 57 L C 2.235 179.116 176.870 0.019 0.000 1.077 57 L CA 2.030 56.871 54.840 0.002 0.000 0.747 57 L CB -0.751 41.281 42.059 -0.046 0.000 0.896 57 L HN 0.022 nan 8.230 nan 0.000 0.432 58 A N -0.749 122.084 122.820 0.020 0.000 1.986 58 A HA -0.280 4.014 4.320 -0.043 0.000 0.220 58 A C 2.289 180.074 177.584 0.335 0.000 1.171 58 A CA 1.991 54.064 52.037 0.060 0.000 0.640 58 A CB -0.605 18.290 19.000 -0.175 0.000 0.811 58 A HN 0.534 nan 8.150 nan 0.000 0.451 59 K N -0.535 120.049 120.400 0.307 0.000 2.281 59 K HA -0.040 4.254 4.320 -0.043 0.000 0.203 59 K C 1.323 178.026 176.600 0.172 0.000 1.046 59 K CA 1.168 57.608 56.287 0.254 0.000 0.938 59 K CB -0.269 32.326 32.500 0.158 0.000 0.737 59 K HN 0.559 nan 8.250 nan 0.000 0.458 60 L N -0.198 121.101 121.223 0.127 0.000 2.529 60 L HA 0.164 4.479 4.340 -0.043 0.000 0.223 60 L C 0.719 177.554 176.870 -0.059 0.000 1.113 60 L CA -0.516 54.364 54.840 0.067 0.000 0.861 60 L CB 0.032 42.135 42.059 0.073 0.000 1.012 60 L HN -0.018 nan 8.230 nan 0.000 0.461 61 A N -0.125 122.713 122.820 0.030 0.000 2.366 61 A HA 0.421 4.716 4.320 -0.043 0.000 0.272 61 A C -0.855 176.797 177.584 0.113 0.000 1.135 61 A CA -0.222 51.815 52.037 -0.000 0.000 0.804 61 A CB -0.147 18.896 19.000 0.071 0.000 1.064 61 A HN 0.174 nan 8.150 nan 0.000 0.499 62 Y N 1.900 122.297 120.300 0.161 0.000 2.301 62 Y HA 0.432 4.955 4.550 -0.043 0.000 0.325 62 Y C 1.638 177.602 175.900 0.107 0.000 1.203 62 Y CA 0.243 58.406 58.100 0.106 0.000 1.255 62 Y CB 1.037 39.537 38.460 0.068 0.000 1.232 62 Y HN 1.222 nan 8.280 nan 0.000 0.501 63 G N 1.301 110.254 108.800 0.256 0.000 2.651 63 G HA2 -0.436 3.498 3.960 -0.043 0.000 0.315 63 G HA3 -0.436 3.498 3.960 -0.043 0.000 0.315 63 G C 1.186 176.197 174.900 0.186 0.000 1.258 63 G CA 0.779 45.979 45.100 0.167 0.000 1.002 63 G HN 1.016 nan 8.290 nan 0.000 0.551 64 S N 0.888 116.675 115.700 0.146 0.000 2.507 64 S HA -0.061 4.383 4.470 -0.043 0.000 0.235 64 S C 1.837 176.508 174.600 0.119 0.000 0.988 64 S CA 1.621 59.898 58.200 0.128 0.000 0.944 64 S CB -0.210 63.038 63.200 0.080 0.000 0.762 64 S HN 0.623 nan 8.310 nan 0.000 0.526 65 N N 1.513 120.296 118.700 0.138 0.000 2.244 65 N HA -0.034 4.680 4.740 -0.043 0.000 0.183 65 N C 1.182 176.758 175.510 0.110 0.000 1.016 65 N CA 1.080 54.194 53.050 0.106 0.000 0.866 65 N CB -0.752 37.804 38.487 0.115 0.000 0.980 65 N HN 0.533 nan 8.380 nan 0.000 0.430 66 F N 3.090 123.070 119.950 0.050 0.000 2.043 66 F HA -0.252 4.249 4.527 -0.043 0.000 0.297 66 F C 2.149 177.971 175.800 0.036 0.000 1.118 66 F CA 1.738 59.764 58.000 0.043 0.000 1.202 66 F CB -0.245 38.790 39.000 0.058 0.000 0.965 66 F HN 0.081 nan 8.300 nan 0.000 0.482 67 E N 0.078 120.182 120.200 -0.160 0.000 2.208 67 E HA -0.188 4.136 4.350 -0.043 0.000 0.193 67 E C 2.065 178.585 176.600 -0.132 0.000 0.988 67 E CA 0.994 57.252 56.400 -0.236 0.000 0.828 67 E CB -0.854 28.845 29.700 -0.001 0.000 0.763 67 E HN 0.640 nan 8.360 nan 0.000 0.478 68 Q N 0.906 120.671 119.800 -0.059 0.000 2.030 68 Q HA -0.111 4.204 4.340 -0.043 0.000 0.204 68 Q C 2.492 178.489 176.000 -0.005 0.000 0.986 68 Q CA 1.979 57.793 55.803 0.017 0.000 0.843 68 Q CB -0.094 28.661 28.738 0.028 0.000 0.904 68 Q HN 0.168 nan 8.270 nan 0.000 0.420 69 V N 0.980 120.839 119.914 -0.090 0.000 2.358 69 V HA -0.236 3.858 4.120 -0.043 0.000 0.246 69 V C 2.459 178.442 176.094 -0.185 0.000 1.047 69 V CA 1.858 64.079 62.300 -0.133 0.000 1.035 69 V CB -0.845 30.904 31.823 -0.124 0.000 0.658 69 V HN 0.457 nan 8.190 nan 0.000 0.452 70 S N 1.409 116.930 115.700 -0.297 0.000 2.399 70 S HA -0.194 4.250 4.470 -0.043 0.000 0.231 70 S C 2.078 176.572 174.600 -0.176 0.000 1.022 70 S CA 1.660 59.680 58.200 -0.300 0.000 0.983 70 S CB -0.612 62.261 63.200 -0.544 0.000 0.803 70 S HN 0.732 nan 8.310 nan 0.000 0.480 71 S N 2.177 117.804 115.700 -0.121 0.000 2.439 71 S HA 0.458 4.903 4.470 -0.043 0.000 0.224 71 S C 1.015 175.588 174.600 -0.045 0.000 1.029 71 S CA 0.124 58.313 58.200 -0.018 0.000 0.946 71 S CB -0.877 62.373 63.200 0.083 0.000 0.797 71 S HN 0.827 nan 8.310 nan 0.000 0.504 72 A N 3.226 125.947 122.820 -0.164 0.000 2.540 72 A HA 0.422 4.717 4.320 -0.043 0.000 0.239 72 A C -1.034 176.321 177.584 -0.381 0.000 1.061 72 A CA -0.995 50.681 52.037 -0.601 0.000 0.758 72 A CB -0.143 18.447 19.000 -0.683 0.000 0.991 72 A HN 0.347 nan 8.150 nan 0.000 0.502 73 P HA 0.007 nan 4.420 nan 0.000 0.221 73 P C 0.279 177.467 177.300 -0.187 0.000 1.150 73 P CA 1.096 64.072 63.100 -0.206 0.000 0.800 73 P CB 0.100 31.712 31.700 -0.146 0.000 0.787 74 V N -2.416 117.349 119.914 -0.249 0.000 3.049 74 V HA 0.594 4.688 4.120 -0.043 0.000 0.309 74 V C -1.540 174.434 176.094 -0.200 0.000 1.148 74 V CA -0.505 61.686 62.300 -0.180 0.000 0.990 74 V CB 2.513 34.256 31.823 -0.134 0.000 1.039 74 V HN -0.216 nan 8.190 nan 0.000 0.430 75 T N 6.346 120.816 114.554 -0.141 0.000 2.881 75 T HA 0.591 4.915 4.350 -0.043 0.000 0.290 75 T C -0.722 173.926 174.700 -0.086 0.000 1.000 75 T CA -0.088 61.933 62.100 -0.131 0.000 0.978 75 T CB 1.175 69.958 68.868 -0.142 0.000 0.997 75 T HN 0.575 nan 8.240 nan 0.000 0.443 76 I N 2.946 123.475 120.570 -0.068 0.000 2.312 76 I HA 0.514 4.658 4.170 -0.043 0.000 0.290 76 I C 0.534 176.615 176.117 -0.059 0.000 1.008 76 I CA -0.672 60.621 61.300 -0.012 0.000 1.226 76 I CB 1.089 39.123 38.000 0.058 0.000 1.371 76 I HN 0.659 nan 8.210 nan 0.000 0.468 77 A N 8.009 130.810 122.820 -0.031 0.000 2.309 77 A HA 0.473 4.768 4.320 -0.043 0.000 0.290 77 A C -0.466 177.094 177.584 -0.041 0.000 1.206 77 A CA -0.393 51.587 52.037 -0.095 0.000 0.850 77 A CB 0.438 19.468 19.000 0.050 0.000 1.118 77 A HN 0.739 nan 8.150 nan 0.000 0.523 78 L N 3.731 124.819 121.223 -0.225 0.000 2.257 78 L HA 0.562 4.876 4.340 -0.043 0.000 0.290 78 L C -1.449 175.271 176.870 -0.249 0.000 1.044 78 L CA -0.290 54.393 54.840 -0.262 0.000 0.810 78 L CB 0.387 42.265 42.059 -0.302 0.000 1.193 78 L HN 0.686 nan 8.230 nan 0.000 0.425 79 F N 1.639 121.534 119.950 -0.092 0.000 2.507 79 F HA 0.551 5.053 4.527 -0.042 0.000 0.327 79 F C 0.638 176.523 175.800 0.142 0.000 1.068 79 F CA -0.439 57.600 58.000 0.066 0.000 0.965 79 F CB 2.304 41.376 39.000 0.119 0.000 1.192 79 F HN 0.387 nan 8.300 nan 0.000 0.476 80 T N -2.009 112.760 114.554 0.359 0.000 2.908 80 T HA 0.340 4.665 4.350 -0.043 0.000 0.290 80 T C -1.135 173.701 174.700 0.226 0.000 1.034 80 T CA -0.955 61.317 62.100 0.287 0.000 1.010 80 T CB 1.852 70.826 68.868 0.175 0.000 1.068 80 T HN 0.387 nan 8.240 nan 0.000 0.481 81 D N 1.898 122.352 120.400 0.089 0.000 2.352 81 D HA 0.181 4.795 4.640 -0.043 0.000 0.245 81 D C 1.589 177.740 176.300 -0.248 0.000 1.224 81 D CA -0.106 53.727 54.000 -0.277 0.000 0.879 81 D CB 1.246 41.927 40.800 -0.199 0.000 1.057 81 D HN 0.752 nan 8.370 nan 0.000 0.491 82 T N 0.160 114.546 114.554 -0.279 0.000 3.085 82 T HA -0.084 4.240 4.350 -0.043 0.000 0.263 82 T C 0.712 175.274 174.700 -0.231 0.000 1.127 82 T CA -0.008 61.978 62.100 -0.189 0.000 1.103 82 T CB 0.163 68.958 68.868 -0.122 0.000 0.921 82 T HN 0.161 nan 8.240 nan 0.000 0.510 83 D N 0.843 121.069 120.400 -0.289 0.000 2.518 83 D HA 0.296 4.910 4.640 -0.043 0.000 0.230 83 D C 1.047 177.185 176.300 -0.270 0.000 1.138 83 D CA -0.431 53.422 54.000 -0.245 0.000 0.964 83 D CB 0.133 40.807 40.800 -0.210 0.000 1.011 83 D HN 0.268 nan 8.370 nan 0.000 0.517 84 L N 1.842 122.839 121.223 -0.377 0.000 2.141 84 L HA -0.100 4.214 4.340 -0.043 0.000 0.209 84 L C 2.459 179.177 176.870 -0.253 0.000 1.094 84 L CA 0.947 55.440 54.840 -0.579 0.000 0.763 84 L CB -0.198 41.012 42.059 -1.416 0.000 0.908 84 L HN 0.335 nan 8.230 nan 0.000 0.437 85 A N 0.269 123.022 122.820 -0.111 0.000 1.883 85 A HA -0.281 4.013 4.320 -0.043 0.000 0.217 85 A C 2.324 179.897 177.584 -0.019 0.000 1.186 85 A CA 2.091 54.131 52.037 0.005 0.000 0.624 85 A CB -0.410 18.569 19.000 -0.036 0.000 0.822 85 A HN 0.220 nan 8.150 nan 0.000 0.444 86 K N -0.762 119.601 120.400 -0.063 0.000 2.097 86 K HA -0.140 4.154 4.320 -0.043 0.000 0.206 86 K C 2.229 178.810 176.600 -0.032 0.000 1.049 86 K CA 1.519 57.776 56.287 -0.050 0.000 0.933 86 K CB -0.126 32.330 32.500 -0.074 0.000 0.717 86 K HN 0.386 nan 8.250 nan 0.000 0.442 87 R N 0.522 120.990 120.500 -0.054 0.000 2.066 87 R HA -0.002 4.312 4.340 -0.043 0.000 0.232 87 R C 1.891 178.208 176.300 0.028 0.000 1.131 87 R CA 1.917 58.003 56.100 -0.024 0.000 0.955 87 R CB -0.939 29.320 30.300 -0.069 0.000 0.851 87 R HN 0.173 nan 8.270 nan 0.000 0.432 88 A N 0.964 123.845 122.820 0.102 0.000 1.917 88 A HA -0.191 4.103 4.320 -0.043 0.000 0.219 88 A C 2.215 179.847 177.584 0.081 0.000 1.182 88 A CA 1.849 54.002 52.037 0.194 0.000 0.633 88 A CB -0.532 18.606 19.000 0.229 0.000 0.819 88 A HN 0.437 nan 8.150 nan 0.000 0.448 89 R N -0.566 119.955 120.500 0.035 0.000 2.092 89 R HA -0.089 4.226 4.340 -0.043 0.000 0.231 89 R C 2.350 178.646 176.300 -0.007 0.000 1.119 89 R CA 1.344 57.449 56.100 0.009 0.000 0.970 89 R CB -0.317 29.985 30.300 0.002 0.000 0.864 89 R HN 0.650 nan 8.270 nan 0.000 0.440 90 K N 1.568 121.965 120.400 -0.005 0.000 2.057 90 K HA -0.131 4.163 4.320 -0.043 0.000 0.207 90 K C 2.005 178.590 176.600 -0.024 0.000 1.049 90 K CA 1.294 57.582 56.287 0.000 0.000 0.931 90 K CB -0.069 32.445 32.500 0.023 0.000 0.714 90 K HN 0.084 nan 8.250 nan 0.000 0.440 91 I N 1.340 121.856 120.570 -0.090 0.000 2.208 91 I HA -0.273 3.871 4.170 -0.043 0.000 0.245 91 I C 2.570 178.592 176.117 -0.159 0.000 1.097 91 I CA 1.303 62.495 61.300 -0.181 0.000 1.363 91 I CB -0.362 37.366 38.000 -0.453 0.000 1.051 91 I HN 0.274 nan 8.210 nan 0.000 0.413 92 A N 0.471 123.154 122.820 -0.228 0.000 1.877 92 A HA -0.222 4.073 4.320 -0.043 0.000 0.216 92 A C 2.454 180.071 177.584 0.055 0.000 1.186 92 A CA 1.569 53.539 52.037 -0.111 0.000 0.620 92 A CB -0.588 18.380 19.000 -0.053 0.000 0.822 92 A HN 0.288 nan 8.150 nan 0.000 0.443 93 R N -0.601 119.916 120.500 0.029 0.000 2.070 93 R HA -0.093 4.221 4.340 -0.043 0.000 0.233 93 R C 2.083 178.417 176.300 0.056 0.000 1.137 93 R CA 1.792 57.917 56.100 0.043 0.000 0.945 93 R CB -0.386 29.929 30.300 0.026 0.000 0.845 93 R HN 0.370 nan 8.270 nan 0.000 0.430 94 V N -0.302 119.642 119.914 0.050 0.000 2.307 94 V HA -0.128 3.966 4.120 -0.043 0.000 0.245 94 V C 2.351 178.479 176.094 0.057 0.000 1.045 94 V CA 2.030 64.357 62.300 0.046 0.000 1.024 94 V CB -0.893 30.951 31.823 0.035 0.000 0.651 94 V HN 0.601 nan 8.190 nan 0.000 0.449 95 G N -0.653 108.218 108.800 0.118 0.000 2.433 95 G HA2 0.231 4.165 3.960 -0.043 0.000 0.216 95 G HA3 0.231 4.165 3.960 -0.043 0.000 0.216 95 G C 0.993 175.937 174.900 0.072 0.000 1.186 95 G CA 1.076 46.223 45.100 0.079 0.000 0.779 95 G HN 1.104 nan 8.290 nan 0.000 0.543 96 G N -0.970 107.965 108.800 0.225 0.000 2.804 96 G HA2 0.174 4.109 3.960 -0.043 0.000 0.230 96 G HA3 0.174 4.109 3.960 -0.043 0.000 0.230 96 G C 1.106 176.111 174.900 0.176 0.000 1.386 96 G CA 0.642 45.843 45.100 0.168 0.000 0.875 96 G HN 1.311 nan 8.290 nan 0.000 0.557 97 A N -0.549 122.343 122.820 0.121 0.000 2.125 97 A HA -0.029 4.266 4.320 -0.043 0.000 0.219 97 A C 2.126 179.733 177.584 0.038 0.000 1.156 97 A CA 2.100 54.197 52.037 0.100 0.000 0.671 97 A CB -0.378 18.667 19.000 0.075 0.000 0.794 97 A HN 0.686 nan 8.150 nan 0.000 0.459 98 N N 0.394 119.095 118.700 0.000 0.000 2.453 98 N HA -0.064 4.650 4.740 -0.043 0.000 0.183 98 N C 0.930 176.374 175.510 -0.109 0.000 1.041 98 N CA 0.959 53.984 53.050 -0.041 0.000 0.900 98 N CB -0.149 38.314 38.487 -0.040 0.000 0.961 98 N HN 0.582 nan 8.380 nan 0.000 0.443 99 N N -0.978 117.598 118.700 -0.206 0.000 2.360 99 N HA 0.088 4.802 4.740 -0.043 0.000 0.211 99 N C -0.666 174.515 175.510 -0.548 0.000 1.147 99 N CA 0.144 52.915 53.050 -0.465 0.000 0.866 99 N CB 0.785 38.823 38.487 -0.748 0.000 1.206 99 N HN -0.011 nan 8.380 nan 0.000 0.478 100 F N 1.423 121.402 119.950 0.048 0.000 2.508 100 F HA 0.356 4.857 4.527 -0.043 0.000 0.325 100 F C 0.999 176.836 175.800 0.062 0.000 1.090 100 F CA -1.410 56.636 58.000 0.077 0.000 0.945 100 F CB 1.346 40.418 39.000 0.120 0.000 1.156 100 F HN -0.208 nan 8.300 nan 0.000 0.463 101 S N 0.504 116.365 115.700 0.268 0.000 2.596 101 S HA 0.096 4.540 4.470 -0.043 0.000 0.260 101 S C 1.157 175.852 174.600 0.158 0.000 1.336 101 S CA -0.221 58.074 58.200 0.159 0.000 0.993 101 S CB 1.040 64.306 63.200 0.111 0.000 0.923 101 S HN 0.710 nan 8.310 nan 0.000 0.567 102 E N 0.563 120.824 120.200 0.101 0.000 2.110 102 E HA -0.143 4.181 4.350 -0.043 0.000 0.193 102 E C 1.801 178.442 176.600 0.069 0.000 0.988 102 E CA 1.856 58.305 56.400 0.082 0.000 0.804 102 E CB -0.355 29.378 29.700 0.055 0.000 0.745 102 E HN 0.793 nan 8.360 nan 0.000 0.458 103 E N -0.056 120.178 120.200 0.056 0.000 2.031 103 E HA -0.221 4.103 4.350 -0.043 0.000 0.193 103 E C 2.233 178.859 176.600 0.042 0.000 0.994 103 E CA 1.289 57.709 56.400 0.035 0.000 0.800 103 E CB -0.118 29.589 29.700 0.012 0.000 0.752 103 E HN 0.411 nan 8.360 nan 0.000 0.447 104 Q N 0.389 120.228 119.800 0.064 0.000 2.096 104 Q HA -0.179 4.135 4.340 -0.043 0.000 0.204 104 Q C 2.367 178.416 176.000 0.081 0.000 0.982 104 Q CA 1.089 56.934 55.803 0.071 0.000 0.850 104 Q CB -0.141 28.732 28.738 0.224 0.000 0.901 104 Q HN 0.310 nan 8.270 nan 0.000 0.422 105 L N 0.387 121.669 121.223 0.098 0.000 2.083 105 L HA -0.236 4.079 4.340 -0.043 0.000 0.209 105 L C 2.597 179.502 176.870 0.057 0.000 1.083 105 L CA 0.929 55.812 54.840 0.071 0.000 0.752 105 L CB -0.344 41.779 42.059 0.107 0.000 0.899 105 L HN 0.304 nan 8.230 nan 0.000 0.433 106 Q N -0.901 118.926 119.800 0.046 0.000 2.079 106 Q HA -0.241 4.073 4.340 -0.043 0.000 0.200 106 Q C 2.036 178.028 176.000 -0.014 0.000 0.974 106 Q CA 1.722 57.533 55.803 0.015 0.000 0.840 106 Q CB -0.501 28.245 28.738 0.013 0.000 0.898 106 Q HN 0.519 nan 8.270 nan 0.000 0.430 107 Y N 0.391 120.586 120.300 -0.176 0.000 2.040 107 Y HA -0.258 4.266 4.550 -0.043 0.000 0.275 107 Y C 0.764 176.432 175.900 -0.387 0.000 1.171 107 Y CA 1.189 59.093 58.100 -0.326 0.000 1.123 107 Y CB -0.260 37.935 38.460 -0.443 0.000 0.963 107 Y HN -0.051 nan 8.280 nan 0.000 0.493 111 N N 2.082 120.630 118.700 -0.254 0.000 2.058 111 N HA -0.069 4.645 4.740 -0.043 0.000 0.191 111 N C 1.751 176.940 175.510 -0.534 0.000 1.037 111 N CA 1.264 54.114 53.050 -0.332 0.000 0.848 111 N CB -0.062 38.258 38.487 -0.279 0.000 1.021 111 N HN 0.086 nan 8.380 nan 0.000 0.422 112 L N 0.318 121.074 121.223 -0.777 0.000 2.017 112 L HA -0.086 4.228 4.340 -0.043 0.000 0.208 112 L C -0.766 175.628 176.870 -0.794 0.000 1.073 112 L CA 1.430 55.650 54.840 -1.034 0.000 0.745 112 L CB -1.095 40.280 42.059 -1.139 0.000 0.894 112 L HN 0.168 nan 8.230 nan 0.000 0.432 113 P HA -0.179 nan 4.420 nan 0.000 0.216 113 P C 1.366 178.535 177.300 -0.219 0.000 1.150 113 P CA 1.725 64.717 63.100 -0.180 0.000 0.837 113 P CB -0.031 31.603 31.700 -0.109 0.000 0.786 114 A N -0.099 122.566 122.820 -0.257 0.000 1.908 114 A HA -0.259 4.035 4.320 -0.043 0.000 0.218 114 A C 2.360 179.793 177.584 -0.251 0.000 1.181 114 A CA 2.156 54.066 52.037 -0.211 0.000 0.627 114 A CB -1.292 17.598 19.000 -0.184 0.000 0.818 114 A HN 0.167 nan 8.150 nan 0.000 0.445 115 E N -0.420 119.539 120.200 -0.402 0.000 2.047 115 E HA -0.115 4.209 4.350 -0.043 0.000 0.191 115 E C 1.653 177.928 176.600 -0.543 0.000 0.987 115 E CA 1.385 57.522 56.400 -0.439 0.000 0.799 115 E CB -0.602 28.745 29.700 -0.587 0.000 0.752 115 E HN 0.639 nan 8.360 nan 0.000 0.449 116 F N 0.441 119.971 119.950 -0.700 0.000 2.154 116 F HA -0.227 4.274 4.527 -0.043 0.000 0.301 116 F C 2.304 177.783 175.800 -0.535 0.000 1.087 116 F CA 0.481 57.940 58.000 -0.902 0.000 1.274 116 F CB -0.252 38.354 39.000 -0.657 0.000 1.009 116 F HN 0.182 nan 8.300 nan 0.000 0.485 117 A N 0.244 122.978 122.820 -0.143 0.000 2.067 117 A HA -0.127 4.167 4.320 -0.043 0.000 0.219 117 A C 1.874 179.437 177.584 -0.034 0.000 1.158 117 A CA 1.007 52.996 52.037 -0.080 0.000 0.661 117 A CB -0.473 18.482 19.000 -0.076 0.000 0.801 117 A HN 0.359 nan 8.150 nan 0.000 0.452 118 R N -1.521 118.966 120.500 -0.022 0.000 2.388 118 R HA 0.158 4.473 4.340 -0.043 0.000 0.247 118 R C -0.822 175.612 176.300 0.223 0.000 0.931 118 R CA -0.339 55.801 56.100 0.066 0.000 1.082 118 R CB 0.122 30.447 30.300 0.042 0.000 1.135 118 R HN 0.400 nan 8.270 nan 0.000 0.525 119 Y N 1.688 121.988 120.300 -0.001 0.000 2.335 119 Y HA 0.069 4.594 4.550 -0.043 0.000 0.331 119 Y C 1.215 177.112 175.900 -0.005 0.000 1.094 119 Y CA -1.676 56.426 58.100 0.004 0.000 1.253 119 Y CB 0.794 39.252 38.460 -0.002 0.000 1.203 119 Y HN 0.036 nan 8.280 nan 0.000 0.508 120 S N 1.926 117.694 115.700 0.114 0.000 2.572 120 S HA -0.002 4.443 4.470 -0.043 0.000 0.267 120 S C 1.073 175.709 174.600 0.061 0.000 1.361 120 S CA -0.375 57.860 58.200 0.057 0.000 1.009 120 S CB 0.665 63.876 63.200 0.017 0.000 0.888 120 S HN 0.731 nan 8.310 nan 0.000 0.553 121 E N 0.382 120.604 120.200 0.038 0.000 2.097 121 E HA -0.260 4.065 4.350 -0.043 0.000 0.196 121 E C 2.102 178.720 176.600 0.030 0.000 1.000 121 E CA 1.579 57.997 56.400 0.031 0.000 0.804 121 E CB -0.178 29.533 29.700 0.018 0.000 0.740 121 E HN 0.826 nan 8.360 nan 0.000 0.454 122 Q N 0.750 120.562 119.800 0.020 0.000 2.083 122 Q HA -0.199 4.115 4.340 -0.043 0.000 0.198 122 Q C 2.224 178.233 176.000 0.016 0.000 0.969 122 Q CA 1.089 56.901 55.803 0.015 0.000 0.838 122 Q CB 0.064 28.805 28.738 0.005 0.000 0.900 122 Q HN 0.284 nan 8.270 nan 0.000 0.436 123 Q N -0.279 119.515 119.800 -0.010 0.000 2.030 123 Q HA -0.164 4.150 4.340 -0.043 0.000 0.204 123 Q C 2.149 178.175 176.000 0.042 0.000 0.986 123 Q CA 1.940 57.701 55.803 -0.071 0.000 0.843 123 Q CB 0.037 28.614 28.738 -0.268 0.000 0.904 123 Q HN 0.297 nan 8.270 nan 0.000 0.420 124 V N 0.082 120.068 119.914 0.119 0.000 2.287 124 V HA -0.288 3.806 4.120 -0.043 0.000 0.248 124 V C 2.353 178.527 176.094 0.134 0.000 1.053 124 V CA 2.047 64.435 62.300 0.146 0.000 1.027 124 V CB -0.690 31.173 31.823 0.067 0.000 0.646 124 V HN 0.379 nan 8.190 nan 0.000 0.447 125 S N -0.683 115.069 115.700 0.087 0.000 2.368 125 S HA -0.217 4.228 4.470 -0.043 0.000 0.225 125 S C 1.739 176.394 174.600 0.092 0.000 1.030 125 S CA 1.752 59.995 58.200 0.073 0.000 0.999 125 S CB -0.409 62.816 63.200 0.042 0.000 0.844 125 S HN 0.658 nan 8.310 nan 0.000 0.459 126 D N -0.435 120.020 120.400 0.092 0.000 2.144 126 D HA -0.067 4.547 4.640 -0.043 0.000 0.200 126 D C 1.526 177.906 176.300 0.134 0.000 0.978 126 D CA 0.942 54.994 54.000 0.086 0.000 0.833 126 D CB -0.414 40.421 40.800 0.058 0.000 0.961 126 D HN 0.590 nan 8.370 nan 0.000 0.470 127 Y N 1.043 121.373 120.300 0.049 0.000 2.181 127 Y HA -0.142 4.383 4.550 -0.041 0.000 0.288 127 Y C 2.078 178.027 175.900 0.082 0.000 1.146 127 Y CA 1.338 59.492 58.100 0.090 0.000 1.164 127 Y CB -0.112 38.447 38.460 0.165 0.000 0.982 127 Y HN -0.084 nan 8.280 nan 0.000 0.515 128 L N -0.581 120.806 121.223 0.273 0.000 2.072 128 L HA -0.130 4.184 4.340 -0.043 0.000 0.205 128 L C 2.802 179.736 176.870 0.106 0.000 1.079 128 L CA 0.941 55.888 54.840 0.178 0.000 0.752 128 L CB -1.002 41.145 42.059 0.146 0.000 0.906 128 L HN 0.276 nan 8.230 nan 0.000 0.436 129 A N 0.238 123.109 122.820 0.086 0.000 1.902 129 A HA -0.217 4.077 4.320 -0.043 0.000 0.217 129 A C 2.304 179.917 177.584 0.048 0.000 1.181 129 A CA 1.641 53.713 52.037 0.058 0.000 0.623 129 A CB -0.733 18.293 19.000 0.044 0.000 0.818 129 A HN 0.347 nan 8.150 nan 0.000 0.443 130 L N 0.024 121.267 121.223 0.033 0.000 1.994 130 L HA -0.215 4.100 4.340 -0.043 0.000 0.208 130 L C 2.256 179.142 176.870 0.028 0.000 1.071 130 L CA 1.861 56.709 54.840 0.014 0.000 0.745 130 L CB -0.436 41.613 42.059 -0.017 0.000 0.892 130 L HN 0.397 nan 8.230 nan 0.000 0.431 131 N N -0.066 118.640 118.700 0.009 0.000 2.149 131 N HA -0.195 4.520 4.740 -0.043 0.000 0.188 131 N C 1.779 177.443 175.510 0.258 0.000 1.019 131 N CA 1.451 54.580 53.050 0.131 0.000 0.857 131 N CB -0.266 38.256 38.487 0.058 0.000 0.997 131 N HN 0.503 nan 8.380 nan 0.000 0.426 132 A N 1.067 123.993 122.820 0.177 0.000 1.902 132 A HA -0.036 4.259 4.320 -0.043 0.000 0.217 132 A C 2.430 180.050 177.584 0.060 0.000 1.181 132 A CA 1.919 54.032 52.037 0.127 0.000 0.623 132 A CB -1.202 17.841 19.000 0.072 0.000 0.818 132 A HN 0.360 nan 8.150 nan 0.000 0.443 133 G N 0.609 109.443 108.800 0.055 0.000 2.440 133 G HA2 -0.238 3.696 3.960 -0.043 0.000 0.218 133 G HA3 -0.238 3.696 3.960 -0.043 0.000 0.218 133 G C 1.547 176.467 174.900 0.033 0.000 1.154 133 G CA 1.248 46.369 45.100 0.035 0.000 0.767 133 G HN 0.733 nan 8.290 nan 0.000 0.552 134 L N -0.367 120.889 121.223 0.056 0.000 2.027 134 L HA 0.069 4.383 4.340 -0.043 0.000 0.206 134 L C 2.508 179.373 176.870 -0.009 0.000 1.074 134 L CA 1.727 56.596 54.840 0.049 0.000 0.745 134 L CB -1.227 40.892 42.059 0.099 0.000 0.898 134 L HN 0.098 nan 8.230 nan 0.000 0.433 135 V N 1.129 120.998 119.914 -0.076 0.000 2.453 135 V HA 0.043 4.138 4.120 -0.043 0.000 0.247 135 V C 2.193 178.225 176.094 -0.104 0.000 1.048 135 V CA 0.903 63.045 62.300 -0.263 0.000 1.049 135 V CB -0.490 30.846 31.823 -0.812 0.000 0.672 135 V HN 0.627 nan 8.190 nan 0.000 0.457 139 L N 2.017 123.224 121.223 -0.028 0.000 1.994 139 L HA 0.011 4.326 4.340 -0.043 0.000 0.208 139 L C 2.173 179.034 176.870 -0.016 0.000 1.071 139 L CA 2.314 57.141 54.840 -0.022 0.000 0.745 139 L CB -0.877 41.212 42.059 0.050 0.000 0.892 139 L HN 0.210 nan 8.230 nan 0.000 0.431 140 V N -2.721 117.190 119.914 -0.005 0.000 2.490 140 V HA -0.240 3.855 4.120 -0.043 0.000 0.250 140 V C 2.411 178.496 176.094 -0.016 0.000 1.061 140 V CA 1.853 64.147 62.300 -0.011 0.000 1.064 140 V CB -1.043 30.775 31.823 -0.008 0.000 0.670 140 V HN 0.462 nan 8.190 nan 0.000 0.461 141 L N 0.703 121.925 121.223 -0.002 0.000 2.027 141 L HA -0.032 4.282 4.340 -0.043 0.000 0.206 141 L C 3.089 179.965 176.870 0.010 0.000 1.074 141 L CA 1.716 56.563 54.840 0.013 0.000 0.745 141 L CB -0.967 41.139 42.059 0.079 0.000 0.898 141 L HN 0.408 nan 8.230 nan 0.000 0.433 142 A N 0.352 123.172 122.820 -0.001 0.000 1.883 142 A HA -0.211 4.084 4.320 -0.043 0.000 0.217 142 A C 2.259 179.827 177.584 -0.026 0.000 1.186 142 A CA 1.686 53.714 52.037 -0.016 0.000 0.624 142 A CB -0.882 18.091 19.000 -0.044 0.000 0.822 142 A HN 0.357 nan 8.150 nan 0.000 0.444 143 L N -0.719 120.482 121.223 -0.038 0.000 2.012 143 L HA -0.214 4.101 4.340 -0.043 0.000 0.210 143 L C 2.826 179.671 176.870 -0.040 0.000 1.073 143 L CA 1.934 56.743 54.840 -0.051 0.000 0.748 143 L CB -1.200 40.822 42.059 -0.061 0.000 0.891 143 L HN 0.385 nan 8.230 nan 0.000 0.431 144 T N -1.280 113.257 114.554 -0.028 0.000 2.720 144 T HA -0.252 4.073 4.350 -0.043 0.000 0.268 144 T C 1.512 176.210 174.700 -0.004 0.000 1.037 144 T CA 1.795 63.883 62.100 -0.019 0.000 1.144 144 T CB -0.353 68.493 68.868 -0.035 0.000 0.864 144 T HN 0.329 nan 8.240 nan 0.000 0.444 145 D N 0.936 121.337 120.400 0.001 0.000 2.218 145 D HA -0.073 4.541 4.640 -0.043 0.000 0.204 145 D C 2.032 178.343 176.300 0.018 0.000 0.976 145 D CA 0.897 54.905 54.000 0.014 0.000 0.853 145 D CB -0.040 40.773 40.800 0.021 0.000 0.939 145 D HN 0.429 nan 8.370 nan 0.000 0.481 146 Q N -1.199 118.609 119.800 0.012 0.000 2.360 146 Q HA 0.229 4.544 4.340 -0.043 0.000 0.202 146 Q C 1.087 177.124 176.000 0.061 0.000 0.915 146 Q CA 0.447 56.267 55.803 0.028 0.000 0.943 146 Q CB 0.875 29.620 28.738 0.011 0.000 1.064 146 Q HN 0.347 nan 8.270 nan 0.000 0.511 147 G N 1.612 110.445 108.800 0.055 0.000 2.143 147 G HA2 -0.264 3.670 3.960 -0.043 0.000 0.249 147 G HA3 -0.264 3.670 3.960 -0.043 0.000 0.249 147 G C 0.056 175.001 174.900 0.075 0.000 0.981 147 G CA -0.067 45.095 45.100 0.104 0.000 0.665 147 G HN 0.315 nan 8.290 nan 0.000 0.528 148 I N 1.249 121.769 120.570 -0.082 0.000 2.392 148 I HA 0.582 4.727 4.170 -0.043 0.000 0.295 148 I C 1.261 177.298 176.117 -0.132 0.000 0.985 148 I CA -0.446 60.668 61.300 -0.310 0.000 1.221 148 I CB 1.595 39.353 38.000 -0.402 0.000 1.366 148 I HN 0.121 nan 8.210 nan 0.000 0.467 149 G N 3.571 112.321 108.800 -0.084 0.000 2.572 149 G HA2 0.594 4.528 3.960 -0.043 0.000 0.261 149 G HA3 0.594 4.528 3.960 -0.043 0.000 0.261 149 G C -0.589 174.369 174.900 0.097 0.000 1.197 149 G CA -0.204 44.928 45.100 0.054 0.000 0.870 149 G HN 0.722 nan 8.290 nan 0.000 0.548 150 S N -0.982 114.795 115.700 0.127 0.000 2.567 150 S HA 0.522 4.966 4.470 -0.043 0.000 0.270 150 S C -1.148 173.520 174.600 0.113 0.000 1.152 150 S CA -1.095 57.173 58.200 0.114 0.000 0.835 150 S CB 1.821 65.039 63.200 0.030 0.000 1.115 150 S HN 0.818 nan 8.310 nan 0.000 0.459 151 N N 0.123 118.889 118.700 0.109 0.000 2.235 151 N HA 0.560 5.275 4.740 -0.043 0.000 0.293 151 N C -1.544 173.989 175.510 0.039 0.000 1.083 151 N CA -0.769 52.321 53.050 0.066 0.000 0.801 151 N CB 1.461 39.989 38.487 0.070 0.000 1.559 151 N HN 0.652 nan 8.380 nan 0.000 0.472 152 I N 3.189 123.776 120.570 0.029 0.000 2.385 152 I HA 0.379 4.524 4.170 -0.043 0.000 0.294 152 I C -0.318 175.823 176.117 0.040 0.000 0.988 152 I CA -0.435 60.879 61.300 0.023 0.000 1.265 152 I CB 1.265 39.278 38.000 0.022 0.000 1.388 152 I HN 0.372 nan 8.210 nan 0.000 0.480 153 I N 6.612 127.210 120.570 0.047 0.000 2.478 153 I HA 0.222 4.367 4.170 -0.043 0.000 0.287 153 I C 0.359 176.617 176.117 0.236 0.000 1.042 153 I CA -0.231 61.128 61.300 0.098 0.000 1.067 153 I CB 2.244 40.273 38.000 0.048 0.000 1.233 153 I HN 0.607 nan 8.210 nan 0.000 0.431 154 L N 4.549 125.904 121.223 0.220 0.000 2.609 154 L HA 0.323 4.638 4.340 -0.043 0.000 0.230 154 L C 1.341 178.233 176.870 0.036 0.000 1.087 154 L CA 0.428 55.382 54.840 0.191 0.000 0.874 154 L CB 0.597 42.690 42.059 0.057 0.000 1.114 154 L HN 0.745 nan 8.230 nan 0.000 0.488 155 G N 0.944 109.825 108.800 0.135 0.000 2.985 155 G HA2 0.300 4.234 3.960 -0.043 0.000 0.282 155 G HA3 0.300 4.234 3.960 -0.043 0.000 0.282 155 G C -0.600 174.228 174.900 -0.120 0.000 0.791 155 G CA -0.145 45.009 45.100 0.089 0.000 1.934 155 G HN 0.227 nan 8.290 nan 0.000 0.563 156 F N -1.089 118.572 119.950 -0.483 0.000 2.664 156 F HA 0.591 5.091 4.527 -0.044 0.000 0.317 156 F C -0.976 174.426 175.800 -0.664 0.000 1.108 156 F CA -2.306 55.230 58.000 -0.773 0.000 0.957 156 F CB 1.425 40.211 39.000 -0.357 0.000 1.365 156 F HN 0.012 nan 8.300 nan 0.000 0.475 157 D N 1.667 121.849 120.400 -0.364 0.000 2.402 157 D HA 0.202 4.816 4.640 -0.043 0.000 0.235 157 D C 0.572 176.905 176.300 0.056 0.000 1.226 157 D CA 0.095 54.064 54.000 -0.052 0.000 0.918 157 D CB 0.969 41.836 40.800 0.111 0.000 1.043 157 D HN 0.656 nan 8.370 nan 0.000 0.506 158 K N 0.836 121.180 120.400 -0.093 0.000 2.147 158 K HA -0.122 4.172 4.320 -0.043 0.000 0.205 158 K C 1.904 178.553 176.600 0.082 0.000 1.049 158 K CA 1.102 57.396 56.287 0.011 0.000 0.936 158 K CB 0.047 32.467 32.500 -0.134 0.000 0.722 158 K HN 0.373 nan 8.250 nan 0.000 0.446 159 S N 0.957 116.693 115.700 0.061 0.000 2.500 159 S HA -0.084 4.360 4.470 -0.043 0.000 0.239 159 S C 1.416 176.072 174.600 0.094 0.000 0.989 159 S CA 0.919 59.163 58.200 0.073 0.000 0.951 159 S CB -0.024 63.210 63.200 0.057 0.000 0.759 159 S HN 0.245 nan 8.310 nan 0.000 0.523 160 K N 0.049 120.515 120.400 0.111 0.000 2.402 160 K HA 0.295 4.589 4.320 -0.043 0.000 0.203 160 K C 1.306 177.984 176.600 0.129 0.000 1.077 160 K CA 0.328 56.680 56.287 0.110 0.000 1.051 160 K CB 0.541 33.100 32.500 0.098 0.000 0.907 160 K HN 0.219 nan 8.250 nan 0.000 0.554 161 V N 2.082 122.095 119.914 0.166 0.000 2.515 161 V HA -0.235 3.860 4.120 -0.043 0.000 0.250 161 V C 1.843 178.090 176.094 0.255 0.000 1.058 161 V CA 1.551 63.967 62.300 0.193 0.000 1.064 161 V CB -0.495 31.437 31.823 0.181 0.000 0.675 161 V HN 0.374 nan 8.190 nan 0.000 0.461 162 N N 0.215 119.073 118.700 0.263 0.000 2.106 162 N HA -0.201 4.513 4.740 -0.043 0.000 0.188 162 N C 1.997 177.571 175.510 0.108 0.000 1.029 162 N CA 1.707 54.884 53.050 0.212 0.000 0.848 162 N CB -0.064 38.542 38.487 0.198 0.000 1.007 162 N HN 0.704 nan 8.380 nan 0.000 0.423 163 E N 1.240 121.499 120.200 0.098 0.000 2.031 163 E HA -0.130 4.194 4.350 -0.043 0.000 0.193 163 E C 1.954 178.588 176.600 0.057 0.000 0.994 163 E CA 1.115 57.554 56.400 0.066 0.000 0.800 163 E CB 0.065 29.803 29.700 0.064 0.000 0.752 163 E HN -0.012 nan 8.360 nan 0.000 0.447 164 V N 1.377 121.334 119.914 0.071 0.000 2.332 164 V HA -0.239 3.856 4.120 -0.043 0.000 0.248 164 V C 2.333 178.455 176.094 0.046 0.000 1.055 164 V CA 1.551 63.885 62.300 0.058 0.000 1.038 164 V CB -0.337 31.525 31.823 0.065 0.000 0.651 164 V HN 0.364 nan 8.190 nan 0.000 0.450 165 L N -0.716 120.543 121.223 0.060 0.000 2.607 165 L HA 0.222 4.536 4.340 -0.043 0.000 0.228 165 L C 0.441 177.300 176.870 -0.018 0.000 1.123 165 L CA 0.151 55.010 54.840 0.030 0.000 0.890 165 L CB -0.320 41.780 42.059 0.069 0.000 1.103 165 L HN 0.401 nan 8.230 nan 0.000 0.468 166 E N 1.352 121.546 120.200 -0.010 0.000 2.257 166 E HA -0.178 4.147 4.350 -0.043 0.000 0.217 166 E C -0.561 175.987 176.600 -0.087 0.000 1.248 166 E CA 0.169 56.550 56.400 -0.032 0.000 0.691 166 E CB -1.189 28.494 29.700 -0.027 0.000 1.185 166 E HN 0.223 nan 8.360 nan 0.000 0.377 167 I N 1.213 121.714 120.570 -0.115 0.000 2.509 167 I HA 0.183 4.328 4.170 -0.043 0.000 0.293 167 I C 0.904 176.966 176.117 -0.092 0.000 1.020 167 I CA -0.776 60.383 61.300 -0.235 0.000 1.088 167 I CB 1.563 39.201 38.000 -0.604 0.000 1.267 167 I HN 0.085 nan 8.210 nan 0.000 0.430 168 E N 4.020 124.204 120.200 -0.027 0.000 2.481 168 E HA -0.063 4.262 4.350 -0.043 0.000 0.263 168 E C 0.244 176.933 176.600 0.149 0.000 0.992 168 E CA -0.123 56.330 56.400 0.089 0.000 0.938 168 E CB 0.795 30.595 29.700 0.166 0.000 0.933 168 E HN 0.355 nan 8.360 nan 0.000 0.453 169 D N 2.121 122.585 120.400 0.107 0.000 2.239 169 D HA -0.216 4.398 4.640 -0.043 0.000 0.202 169 D C 1.659 178.007 176.300 0.079 0.000 0.993 169 D CA 0.926 54.988 54.000 0.103 0.000 0.874 169 D CB -0.048 40.790 40.800 0.063 0.000 0.922 169 D HN 0.407 nan 8.370 nan 0.000 0.464 170 R N -0.170 120.354 120.500 0.040 0.000 2.139 170 R HA -0.139 4.176 4.340 -0.043 0.000 0.243 170 R C 0.057 176.188 176.300 -0.282 0.000 1.145 170 R CA 0.713 56.718 56.100 -0.159 0.000 0.976 170 R CB -0.155 29.975 30.300 -0.284 0.000 0.866 170 R HN 0.097 nan 8.270 nan 0.000 0.449 171 F N 1.471 121.455 119.950 0.056 0.000 2.410 171 F HA 0.310 4.811 4.527 -0.043 0.000 0.349 171 F C 0.502 176.498 175.800 0.328 0.000 1.117 171 F CA -0.792 57.296 58.000 0.146 0.000 1.104 171 F CB 1.091 40.118 39.000 0.046 0.000 1.122 171 F HN -0.051 nan 8.300 nan 0.000 0.483 172 R N 4.212 124.972 120.500 0.432 0.000 2.532 172 R HA 0.612 4.927 4.340 -0.043 0.000 0.295 172 R C -3.137 173.257 176.300 0.158 0.000 0.968 172 R CA -2.042 54.246 56.100 0.313 0.000 0.916 172 R CB 1.352 31.735 30.300 0.139 0.000 1.124 172 R HN 0.228 nan 8.270 nan 0.000 0.463 173 P HA 0.113 nan 4.420 nan 0.000 0.280 173 P C -0.673 176.544 177.300 -0.139 0.000 1.244 173 P CA -0.190 62.549 63.100 -0.601 0.000 0.784 173 P CB 1.547 32.978 31.700 -0.448 0.000 0.913 174 E N 2.172 122.293 120.200 -0.130 0.000 2.256 174 E HA 0.235 4.560 4.350 -0.043 0.000 0.198 174 E C 0.433 177.140 176.600 0.177 0.000 0.908 174 E CA 0.497 56.914 56.400 0.028 0.000 0.915 174 E CB 0.442 30.143 29.700 0.001 0.000 0.890 174 E HN 0.444 nan 8.360 nan 0.000 0.484 175 L N 1.184 122.448 121.223 0.069 0.000 2.466 175 L HA 0.404 4.718 4.340 -0.043 0.000 0.258 175 L C -1.075 175.626 176.870 -0.282 0.000 0.973 175 L CA -0.596 54.274 54.840 0.050 0.000 0.826 175 L CB 2.448 44.504 42.059 -0.006 0.000 1.372 175 L HN -0.113 nan 8.230 nan 0.000 0.409 176 L N 3.553 124.537 121.223 -0.399 0.000 2.295 176 L HA 0.564 4.879 4.340 -0.043 0.000 0.285 176 L C -0.748 176.019 176.870 -0.172 0.000 1.035 176 L CA -0.457 54.142 54.840 -0.401 0.000 0.806 176 L CB 1.621 43.331 42.059 -0.581 0.000 1.214 176 L HN 0.426 nan 8.230 nan 0.000 0.426 177 I N 2.336 122.827 120.570 -0.131 0.000 2.390 177 I HA 0.193 4.337 4.170 -0.043 0.000 0.283 177 I C 0.475 176.550 176.117 -0.070 0.000 1.016 177 I CA -0.389 60.872 61.300 -0.064 0.000 1.151 177 I CB 1.783 39.764 38.000 -0.033 0.000 1.293 177 I HN 0.602 nan 8.210 nan 0.000 0.458 178 T N 3.158 117.685 114.554 -0.045 0.000 2.913 178 T HA 0.599 4.923 4.350 -0.043 0.000 0.297 178 T C -0.155 174.486 174.700 -0.100 0.000 1.029 178 T CA -0.558 61.492 62.100 -0.084 0.000 1.104 178 T CB 1.569 70.452 68.868 0.024 0.000 0.964 178 T HN 0.220 nan 8.240 nan 0.000 0.532 179 V N 1.816 121.559 119.914 -0.285 0.000 2.623 179 V HA 0.867 4.961 4.120 -0.043 0.000 0.304 179 V C 0.424 176.238 176.094 -0.467 0.000 1.054 179 V CA -0.272 61.874 62.300 -0.257 0.000 0.882 179 V CB 1.474 33.188 31.823 -0.182 0.000 1.002 179 V HN 1.495 nan 8.190 nan 0.000 0.424 180 G N 2.602 111.211 108.800 -0.317 0.000 2.368 180 G HA2 0.479 4.413 3.960 -0.043 0.000 0.293 180 G HA3 0.479 4.413 3.960 -0.043 0.000 0.293 180 G C -1.971 172.941 174.900 0.020 0.000 1.467 180 G CA -0.733 44.220 45.100 -0.246 0.000 0.804 180 G HN 0.364 nan 8.290 nan 0.000 0.535 181 Y N 0.118 120.538 120.300 0.200 0.000 2.346 181 Y HA 0.533 5.057 4.550 -0.043 0.000 0.330 181 Y C 1.366 177.406 175.900 0.233 0.000 1.178 181 Y CA 0.311 58.520 58.100 0.181 0.000 1.331 181 Y CB 1.633 40.151 38.460 0.098 0.000 1.253 181 Y HN 0.458 nan 8.280 nan 0.000 0.529 182 T N 0.607 115.317 114.554 0.261 0.000 2.882 182 T HA 0.113 4.437 4.350 -0.043 0.000 0.287 182 T C 0.317 175.066 174.700 0.080 0.000 0.992 182 T CA -0.609 61.550 62.100 0.099 0.000 1.076 182 T CB 0.586 69.461 68.868 0.010 0.000 0.961 182 T HN 0.758 nan 8.240 nan 0.000 0.490 183 D N 2.807 123.225 120.400 0.030 0.000 2.340 183 D HA 0.226 4.840 4.640 -0.043 0.000 0.217 183 D C 0.118 176.411 176.300 -0.010 0.000 1.081 183 D CA 0.112 54.129 54.000 0.029 0.000 0.842 183 D CB 0.341 41.166 40.800 0.043 0.000 0.934 183 D HN 0.655 nan 8.370 nan 0.000 0.511 184 E N 0.168 120.353 120.200 -0.026 0.000 2.335 184 E HA 0.118 4.442 4.350 -0.043 0.000 0.280 184 E C -1.068 175.489 176.600 -0.072 0.000 0.918 184 E CA -0.913 55.456 56.400 -0.051 0.000 0.765 184 E CB 1.076 30.748 29.700 -0.046 0.000 1.218 184 E HN 0.012 nan 8.360 nan 0.000 0.425 185 K N 4.641 124.994 120.400 -0.077 0.000 2.349 185 K HA 0.270 4.564 4.320 -0.043 0.000 0.288 185 K C -0.875 175.632 176.600 -0.154 0.000 1.058 185 K CA -0.155 56.068 56.287 -0.107 0.000 0.953 185 K CB 0.415 32.872 32.500 -0.073 0.000 0.997 185 K HN 0.325 nan 8.250 nan 0.000 0.477 186 L N 3.535 124.586 121.223 -0.287 0.000 2.333 186 L HA 0.217 4.531 4.340 -0.043 0.000 0.280 186 L C -0.279 176.357 176.870 -0.389 0.000 1.004 186 L CA -0.997 53.638 54.840 -0.342 0.000 0.820 186 L CB 1.836 43.642 42.059 -0.421 0.000 1.247 186 L HN 0.719 nan 8.230 nan 0.000 0.416 187 E N 4.106 124.215 120.200 -0.153 0.000 2.390 187 E HA 0.304 4.629 4.350 -0.043 0.000 0.261 187 E C -2.436 174.206 176.600 0.070 0.000 1.076 187 E CA -1.792 54.586 56.400 -0.037 0.000 0.905 187 E CB -0.388 29.313 29.700 0.000 0.000 0.984 187 E HN 0.217 nan 8.360 nan 0.000 0.427 188 P HA -0.059 nan 4.420 nan 0.000 0.264 188 P C -0.415 176.954 177.300 0.114 0.000 1.183 188 P CA 0.005 63.207 63.100 0.170 0.000 0.763 188 P CB 0.638 32.391 31.700 0.089 0.000 0.807 189 S N 2.787 118.551 115.700 0.107 0.000 2.634 189 S HA 0.202 4.647 4.470 -0.043 0.000 0.261 189 S C -0.192 174.472 174.600 0.107 0.000 1.271 189 S CA -0.609 57.654 58.200 0.104 0.000 0.985 189 S CB 0.189 63.444 63.200 0.091 0.000 0.968 189 S HN 0.468 nan 8.310 nan 0.000 0.568 190 Y N 1.198 121.508 120.300 0.016 0.000 2.359 190 Y HA 0.473 5.021 4.550 -0.003 0.000 0.330 190 Y C 0.257 176.161 175.900 0.006 0.000 1.143 190 Y CA -0.299 57.808 58.100 0.010 0.000 1.318 190 Y CB 0.541 39.006 38.460 0.009 0.000 1.234 190 Y HN 0.511 nan 8.280 nan 0.000 0.522 191 R N 6.334 126.361 120.500 -0.788 0.000 2.621 191 R HA 0.366 4.681 4.340 -0.043 0.000 0.292 191 R C -1.054 174.662 176.300 -0.972 0.000 0.969 191 R CA -1.122 54.609 56.100 -0.615 0.000 0.887 191 R CB 1.569 31.684 30.300 -0.307 0.000 1.180 191 R HN 0.851 nan 8.270 nan 0.000 0.450 192 L N 3.524 124.445 121.223 -0.503 0.000 2.516 192 L HA 0.075 4.390 4.340 -0.043 0.000 0.288 192 L C -1.548 175.212 176.870 -0.184 0.000 1.246 192 L CA -1.062 53.647 54.840 -0.218 0.000 0.844 192 L CB -0.097 41.951 42.059 -0.017 0.000 1.106 192 L HN 0.249 nan 8.230 nan 0.000 0.509 193 P HA -0.042 nan 4.420 nan 0.000 0.268 193 P C 0.647 177.925 177.300 -0.037 0.000 1.205 193 P CA -0.141 62.929 63.100 -0.050 0.000 0.771 193 P CB 0.860 32.560 31.700 -0.001 0.000 0.858 194 V N 2.515 122.406 119.914 -0.038 0.000 2.392 194 V HA -0.238 3.856 4.120 -0.043 0.000 0.249 194 V C 1.313 177.400 176.094 -0.010 0.000 1.059 194 V CA 2.128 64.413 62.300 -0.025 0.000 1.051 194 V CB -0.688 31.121 31.823 -0.023 0.000 0.658 194 V HN 0.527 nan 8.190 nan 0.000 0.455 195 D N -0.598 119.799 120.400 -0.005 0.000 2.264 195 D HA -0.150 4.464 4.640 -0.043 0.000 0.208 195 D C 2.019 178.323 176.300 0.006 0.000 0.966 195 D CA 1.134 55.135 54.000 0.002 0.000 0.864 195 D CB 0.028 40.830 40.800 0.004 0.000 0.933 195 D HN 0.589 nan 8.370 nan 0.000 0.499 196 E N 0.632 120.837 120.200 0.008 0.000 2.285 196 E HA -0.077 4.247 4.350 -0.043 0.000 0.194 196 E C 1.687 178.294 176.600 0.012 0.000 0.997 196 E CA 0.496 56.904 56.400 0.014 0.000 0.845 196 E CB -0.035 29.680 29.700 0.025 0.000 0.782 196 E HN 0.461 nan 8.360 nan 0.000 0.491 197 I N -2.432 118.141 120.570 0.005 0.000 4.025 197 I HA 0.390 4.534 4.170 -0.043 0.000 0.336 197 I C -0.065 176.054 176.117 0.004 0.000 1.390 197 I CA -0.319 60.984 61.300 0.005 0.000 1.099 197 I CB 0.551 38.551 38.000 0.000 0.000 1.049 197 I HN -0.183 nan 8.210 nan 0.000 0.394 198 I N 1.321 121.893 120.570 0.004 0.000 2.404 198 I HA 0.467 4.612 4.170 -0.043 0.000 0.293 198 I C -0.397 175.724 176.117 0.006 0.000 0.992 198 I CA -0.453 60.849 61.300 0.005 0.000 1.149 198 I CB 1.946 39.948 38.000 0.003 0.000 1.315 198 I HN 0.093 nan 8.210 nan 0.000 0.446 199 E N 5.380 125.583 120.200 0.006 0.000 2.212 199 E HA 0.437 4.761 4.350 -0.043 0.000 0.268 199 E C -1.332 175.272 176.600 0.005 0.000 0.902 199 E CA -0.759 55.645 56.400 0.006 0.000 0.779 199 E CB 1.613 31.317 29.700 0.006 0.000 1.172 199 E HN 0.311 nan 8.360 nan 0.000 0.409 200 K N 3.522 123.925 120.400 0.005 0.000 2.235 200 K HA 0.575 4.869 4.320 -0.043 0.000 0.266 200 K C -0.315 176.288 176.600 0.005 0.000 0.980 200 K CA -0.960 55.330 56.287 0.005 0.000 0.849 200 K CB 1.422 33.925 32.500 0.005 0.000 1.098 200 K HN 0.261 nan 8.250 nan 0.000 0.445 201 R N 0.000 120.503 120.500 0.004 0.000 2.786 201 R HA 0.000 4.314 4.340 -0.043 0.000 0.208 201 R CA 0.000 56.102 56.100 0.004 0.000 0.921 201 R CB 0.000 30.303 30.300 0.004 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535