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 1qgo_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKALLVVSFG TSYHDTCEKN IVACERDLAA SCPDRDLFRA FTSGMIIRKL DATA SEQUENCE RQRDGIDIDT PLQALQKLAA QGYQDVAIQS LHIINGDEYE KIVREVQLLR DATA SEQUENCE PLFTRLTLGV PLLSSHNDYV QLMQALRQQM PSLRQTEKVV FMGHGASHHA DATA SEQUENCE FAAYACLDHM MTAQRFPARV GAVESYPEVD ILIDSLRDEG VTGVHLMPLM DATA SEQUENCE LVAGDHAIND MASDDGDSWK MRFNAAGIPA TPWLSGLGEN PAIRAMFVAH DATA SEQUENCE LHQALNM 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 0.000 176.694 176.600 0.157 0.000 0.988 2 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 2 K CB 0.000 32.352 32.500 -0.247 0.000 1.064 3 K N 1.737 122.307 120.400 0.284 0.000 2.259 3 K HA 0.790 5.110 4.320 -0.001 0.000 0.249 3 K C -0.981 175.858 176.600 0.399 0.000 0.942 3 K CA -0.977 55.504 56.287 0.324 0.000 0.816 3 K CB 2.133 34.735 32.500 0.171 0.000 1.155 3 K HN 0.456 nan 8.250 nan 0.000 0.428 4 A N 1.902 124.850 122.820 0.213 0.000 2.384 4 A HA 0.712 5.032 4.320 -0.001 0.000 0.312 4 A C -1.706 175.895 177.584 0.028 0.000 1.113 4 A CA -0.716 51.337 52.037 0.027 0.000 0.779 4 A CB 1.172 19.929 19.000 -0.405 0.000 1.307 4 A HN 0.558 nan 8.150 nan 0.000 0.436 5 L N 1.439 122.703 121.223 0.068 0.000 2.349 5 L HA 0.742 5.082 4.340 -0.001 0.000 0.278 5 L C -1.534 175.379 176.870 0.071 0.000 0.996 5 L CA -0.565 54.295 54.840 0.033 0.000 0.825 5 L CB 1.443 43.511 42.059 0.017 0.000 1.243 5 L HN 0.627 nan 8.230 nan 0.000 0.412 6 L N 6.484 127.721 121.223 0.022 0.000 2.298 6 L HA 0.659 4.998 4.340 -0.001 0.000 0.284 6 L C -1.233 175.649 176.870 0.020 0.000 1.013 6 L CA -0.264 54.597 54.840 0.035 0.000 0.824 6 L CB 1.749 43.794 42.059 -0.023 0.000 1.221 6 L HN 0.411 nan 8.230 nan 0.000 0.418 7 V N 6.189 126.118 119.914 0.026 0.000 2.347 7 V HA 0.464 4.584 4.120 -0.001 0.000 0.280 7 V C -0.282 175.834 176.094 0.037 0.000 1.021 7 V CA -0.626 61.678 62.300 0.007 0.000 0.847 7 V CB 1.689 33.498 31.823 -0.023 0.000 0.990 7 V HN 0.517 nan 8.190 nan 0.000 0.444 8 V N 4.710 124.650 119.914 0.043 0.000 2.394 8 V HA 0.571 4.690 4.120 -0.001 0.000 0.282 8 V C 0.244 176.359 176.094 0.036 0.000 1.031 8 V CA -0.041 62.315 62.300 0.093 0.000 0.881 8 V CB 1.577 33.481 31.823 0.134 0.000 0.982 8 V HN 0.920 nan 8.190 nan 0.000 0.451 9 S N 2.546 118.297 115.700 0.085 0.000 2.715 9 S HA 0.545 5.015 4.470 -0.001 0.000 0.307 9 S C 0.290 174.867 174.600 -0.039 0.000 1.119 9 S CA -0.476 57.665 58.200 -0.098 0.000 0.937 9 S CB 1.819 64.933 63.200 -0.142 0.000 1.150 9 S HN 0.649 nan 8.310 nan 0.000 0.521 10 F N 2.034 121.835 119.950 -0.249 0.000 2.060 10 F HA 0.340 4.867 4.527 -0.000 0.000 0.295 10 F C 1.091 176.683 175.800 -0.347 0.000 1.120 10 F CA 2.211 60.150 58.000 -0.101 0.000 1.205 10 F CB -0.568 38.427 39.000 -0.007 0.000 0.986 10 F HN 0.894 nan 8.300 nan 0.000 0.470 11 G N -0.799 107.651 108.800 -0.582 0.000 2.392 11 G HA2 0.323 4.282 3.960 -0.001 0.000 0.677 11 G HA3 0.323 4.282 3.960 -0.001 0.000 0.677 11 G C -1.106 173.475 174.900 -0.532 0.000 1.334 11 G CA -0.411 43.913 45.100 -1.294 0.000 0.961 11 G HN 0.481 nan 8.290 nan 0.000 0.616 12 T N -1.768 112.517 114.554 -0.449 0.000 2.885 12 T HA 0.673 5.022 4.350 -0.001 0.000 0.322 12 T C 1.022 175.672 174.700 -0.083 0.000 1.387 12 T CA 0.911 62.940 62.100 -0.118 0.000 1.041 12 T CB 1.304 70.185 68.868 0.021 0.000 1.287 12 T HN 2.062 nan 8.240 nan 0.000 0.491 13 S N 2.066 117.662 115.700 -0.173 0.000 2.540 13 S HA 0.263 4.733 4.470 -0.001 0.000 0.218 13 S C -0.217 174.124 174.600 -0.432 0.000 0.977 13 S CA -0.233 57.793 58.200 -0.291 0.000 0.918 13 S CB -0.285 62.727 63.200 -0.313 0.000 0.806 13 S HN 0.614 nan 8.310 nan 0.000 0.496 14 Y N 3.286 123.493 120.300 -0.154 0.000 2.535 14 Y HA 0.380 4.930 4.550 -0.001 0.000 0.349 14 Y C 1.556 177.414 175.900 -0.070 0.000 0.992 14 Y CA -1.111 56.916 58.100 -0.122 0.000 1.248 14 Y CB 0.011 38.438 38.460 -0.055 0.000 1.124 14 Y HN 0.206 nan 8.280 nan 0.000 0.520 15 H N 1.283 120.446 119.070 0.154 0.000 2.319 15 H HA -0.219 4.336 4.556 -0.000 0.000 0.297 15 H C 1.701 177.085 175.328 0.094 0.000 1.097 15 H CA 2.178 58.289 56.048 0.105 0.000 1.285 15 H CB -0.126 29.678 29.762 0.070 0.000 1.368 15 H HN 0.733 nan 8.280 nan 0.000 0.495 16 D N -0.640 119.888 120.400 0.214 0.000 2.084 16 D HA -0.133 4.507 4.640 -0.001 0.000 0.194 16 D C 2.247 178.603 176.300 0.092 0.000 0.990 16 D CA 1.935 56.009 54.000 0.122 0.000 0.826 16 D CB -0.093 40.758 40.800 0.085 0.000 0.971 16 D HN 0.189 nan 8.370 nan 0.000 0.453 17 T N -1.359 113.245 114.554 0.082 0.000 2.867 17 T HA -0.156 4.193 4.350 -0.001 0.000 0.268 17 T C 2.154 176.899 174.700 0.075 0.000 1.057 17 T CA 1.275 63.407 62.100 0.053 0.000 1.136 17 T CB -0.834 68.041 68.868 0.011 0.000 0.874 17 T HN 0.400 nan 8.240 nan 0.000 0.466 18 C N 1.169 120.539 119.300 0.118 0.000 2.436 18 C HA -0.054 4.405 4.460 -0.001 0.000 0.277 18 C C 2.632 177.685 174.990 0.106 0.000 1.241 18 C CA 1.777 60.871 59.018 0.126 0.000 1.721 18 C CB -1.145 26.720 27.740 0.209 0.000 2.043 18 C HN 0.757 nan 8.230 nan 0.000 0.472 19 E N 0.731 120.995 120.200 0.107 0.000 2.085 19 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 19 E C 2.126 178.755 176.600 0.048 0.000 0.994 19 E CA 1.766 58.208 56.400 0.069 0.000 0.801 19 E CB -0.246 29.489 29.700 0.059 0.000 0.743 19 E HN 0.648 nan 8.360 nan 0.000 0.453 20 K N -0.498 119.931 120.400 0.049 0.000 2.288 20 K HA 0.017 4.337 4.320 -0.001 0.000 0.201 20 K C 1.456 178.075 176.600 0.032 0.000 1.048 20 K CA 1.049 57.358 56.287 0.036 0.000 0.956 20 K CB 0.131 32.652 32.500 0.036 0.000 0.746 20 K HN 0.174 nan 8.250 nan 0.000 0.461 21 N N -0.241 118.477 118.700 0.031 0.000 2.820 21 N HA 0.119 4.859 4.740 -0.001 0.000 0.236 21 N C 1.822 177.330 175.510 -0.003 0.000 1.023 21 N CA 0.262 53.323 53.050 0.019 0.000 1.062 21 N CB 0.147 38.645 38.487 0.019 0.000 1.582 21 N HN -0.056 nan 8.380 nan 0.000 0.485 22 I N 1.849 122.422 120.570 0.004 0.000 2.099 22 I HA -0.224 3.946 4.170 -0.001 0.000 0.239 22 I C 2.335 178.455 176.117 0.005 0.000 1.066 22 I CA 1.171 62.468 61.300 -0.004 0.000 1.324 22 I CB -0.347 37.686 38.000 0.054 0.000 1.037 22 I HN -0.123 nan 8.210 nan 0.000 0.401 23 V N 1.165 121.098 119.914 0.032 0.000 2.332 23 V HA -0.328 3.792 4.120 -0.001 0.000 0.248 23 V C 2.710 178.805 176.094 0.002 0.000 1.055 23 V CA 2.067 64.377 62.300 0.018 0.000 1.038 23 V CB -1.134 30.703 31.823 0.024 0.000 0.651 23 V HN 0.532 nan 8.190 nan 0.000 0.450 24 A N -1.157 121.667 122.820 0.006 0.000 1.933 24 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 24 A C 2.349 179.933 177.584 -0.001 0.000 1.175 24 A CA 2.261 54.302 52.037 0.006 0.000 0.628 24 A CB -1.055 17.954 19.000 0.016 0.000 0.814 24 A HN 0.602 nan 8.150 nan 0.000 0.444 25 C N -0.974 118.312 119.300 -0.023 0.000 2.446 25 C HA -0.045 4.415 4.460 -0.001 0.000 0.277 25 C C 2.630 177.591 174.990 -0.049 0.000 1.275 25 C CA 1.018 60.006 59.018 -0.050 0.000 1.727 25 C CB -1.232 26.402 27.740 -0.176 0.000 2.010 25 C HN 0.695 nan 8.230 nan 0.000 0.486 26 E N 0.459 120.630 120.200 -0.049 0.000 2.058 26 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 26 E C 2.471 179.057 176.600 -0.023 0.000 0.997 26 E CA 1.123 57.500 56.400 -0.038 0.000 0.801 26 E CB -0.280 29.403 29.700 -0.029 0.000 0.746 26 E HN 0.500 nan 8.360 nan 0.000 0.450 27 R N 0.998 121.488 120.500 -0.016 0.000 2.073 27 R HA -0.194 4.146 4.340 -0.001 0.000 0.234 27 R C 1.415 177.718 176.300 0.004 0.000 1.134 27 R CA 2.024 58.119 56.100 -0.010 0.000 0.952 27 R CB -0.204 30.091 30.300 -0.007 0.000 0.850 27 R HN 0.125 nan 8.270 nan 0.000 0.433 28 D N 0.830 121.238 120.400 0.014 0.000 2.117 28 D HA -0.143 4.497 4.640 -0.001 0.000 0.197 28 D C 2.131 178.460 176.300 0.048 0.000 0.987 28 D CA 1.089 55.108 54.000 0.031 0.000 0.829 28 D CB -0.297 40.527 40.800 0.040 0.000 0.961 28 D HN 0.257 nan 8.370 nan 0.000 0.460 29 L N 0.785 122.035 121.223 0.044 0.000 2.012 29 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 29 L C 2.577 179.480 176.870 0.055 0.000 1.073 29 L CA 1.353 56.229 54.840 0.061 0.000 0.748 29 L CB -0.499 41.575 42.059 0.025 0.000 0.891 29 L HN -0.021 nan 8.230 nan 0.000 0.431 30 A N -0.016 122.817 122.820 0.021 0.000 1.908 30 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 30 A C 2.485 180.088 177.584 0.031 0.000 1.181 30 A CA 1.927 53.971 52.037 0.011 0.000 0.627 30 A CB -0.836 18.151 19.000 -0.022 0.000 0.818 30 A HN 0.426 nan 8.150 nan 0.000 0.445 31 A N 0.086 122.925 122.820 0.031 0.000 2.015 31 A HA -0.017 4.303 4.320 -0.001 0.000 0.219 31 A C 2.279 179.892 177.584 0.049 0.000 1.163 31 A CA 1.964 54.019 52.037 0.031 0.000 0.646 31 A CB -0.750 18.261 19.000 0.019 0.000 0.806 31 A HN 1.039 nan 8.150 nan 0.000 0.448 32 S N -2.666 113.087 115.700 0.088 0.000 2.593 32 S HA 0.098 4.567 4.470 -0.001 0.000 0.217 32 S C 0.428 175.146 174.600 0.197 0.000 0.966 32 S CA 0.289 58.561 58.200 0.120 0.000 0.914 32 S CB -0.739 62.591 63.200 0.215 0.000 0.776 32 S HN 0.398 nan 8.310 nan 0.000 0.523 33 C N 3.528 122.915 119.300 0.145 0.000 3.414 33 C HA 0.471 4.930 4.460 -0.001 0.000 0.208 33 C C -1.349 173.688 174.990 0.078 0.000 1.422 33 C CA -1.395 57.698 59.018 0.126 0.000 1.437 33 C CB 0.765 28.559 27.740 0.090 0.000 1.850 33 C HN 0.428 nan 8.230 nan 0.000 0.481 34 P HA -0.105 nan 4.420 nan 0.000 0.225 34 P C 0.640 177.971 177.300 0.051 0.000 1.148 34 P CA 1.570 64.698 63.100 0.047 0.000 0.779 34 P CB 0.170 31.892 31.700 0.038 0.000 0.780 35 D N -1.345 119.093 120.400 0.064 0.000 2.368 35 D HA 0.060 4.700 4.640 -0.001 0.000 0.218 35 D C 0.495 176.850 176.300 0.092 0.000 1.112 35 D CA -0.185 53.857 54.000 0.070 0.000 0.834 35 D CB -0.017 40.824 40.800 0.067 0.000 0.953 35 D HN 0.139 nan 8.370 nan 0.000 0.505 36 R N 0.204 120.757 120.500 0.089 0.000 2.740 36 R HA 0.379 4.718 4.340 -0.001 0.000 0.282 36 R C -0.996 175.360 176.300 0.093 0.000 0.969 36 R CA -0.832 55.336 56.100 0.113 0.000 0.918 36 R CB 1.469 31.819 30.300 0.084 0.000 1.175 36 R HN -0.075 nan 8.270 nan 0.000 0.464 37 D N 1.802 122.291 120.400 0.148 0.000 2.256 37 D HA 0.138 4.778 4.640 -0.001 0.000 0.250 37 D C -0.628 175.592 176.300 -0.134 0.000 1.093 37 D CA -0.419 53.594 54.000 0.022 0.000 0.882 37 D CB 1.379 42.297 40.800 0.197 0.000 1.185 37 D HN 0.080 nan 8.370 nan 0.000 0.437 38 L N 3.156 124.174 121.223 -0.342 0.000 2.276 38 L HA 0.448 4.788 4.340 -0.001 0.000 0.286 38 L C -1.387 175.074 176.870 -0.683 0.000 1.061 38 L CA 0.073 54.723 54.840 -0.316 0.000 0.807 38 L CB 0.020 41.949 42.059 -0.215 0.000 1.177 38 L HN 0.167 nan 8.230 nan 0.000 0.429 39 F N 4.111 123.996 119.950 -0.108 0.000 2.603 39 F HA 0.658 5.184 4.527 -0.001 0.000 0.317 39 F C -0.043 175.701 175.800 -0.095 0.000 1.066 39 F CA -0.747 57.184 58.000 -0.114 0.000 0.941 39 F CB 1.651 40.559 39.000 -0.152 0.000 1.291 39 F HN 0.416 nan 8.300 nan 0.000 0.472 40 R N 1.247 121.794 120.500 0.078 0.000 2.803 40 R HA 0.931 5.271 4.340 -0.001 0.000 0.276 40 R C -1.894 174.390 176.300 -0.027 0.000 0.978 40 R CA -0.778 55.318 56.100 -0.006 0.000 0.939 40 R CB 1.978 32.213 30.300 -0.108 0.000 1.179 40 R HN 0.836 nan 8.270 nan 0.000 0.472 41 A N 3.411 126.231 122.820 0.000 0.000 2.488 41 A HA 0.642 4.962 4.320 -0.001 0.000 0.298 41 A C -1.704 175.999 177.584 0.198 0.000 1.044 41 A CA -0.645 51.400 52.037 0.014 0.000 0.693 41 A CB 1.066 20.092 19.000 0.043 0.000 1.272 41 A HN 0.489 nan 8.150 nan 0.000 0.402 42 F N 0.179 120.114 119.950 -0.026 0.000 2.450 42 F HA 0.676 5.203 4.527 -0.000 0.000 0.328 42 F C 1.579 177.346 175.800 -0.055 0.000 1.068 42 F CA -0.621 57.346 58.000 -0.055 0.000 1.007 42 F CB 2.031 40.971 39.000 -0.100 0.000 1.251 42 F HN 0.566 nan 8.300 nan 0.000 0.492 43 T N -0.692 113.927 114.554 0.108 0.000 3.018 43 T HA -0.001 4.349 4.350 -0.001 0.000 0.246 43 T C 0.599 175.241 174.700 -0.098 0.000 1.026 43 T CA 0.399 62.524 62.100 0.043 0.000 1.081 43 T CB -0.099 68.861 68.868 0.154 0.000 0.970 43 T HN 0.404 nan 8.240 nan 0.000 0.475 44 S N 0.758 116.225 115.700 -0.388 0.000 2.422 44 S HA 0.433 4.902 4.470 -0.001 0.000 0.283 44 S C 1.682 176.153 174.600 -0.215 0.000 1.163 44 S CA -0.025 57.872 58.200 -0.506 0.000 1.054 44 S CB 0.717 63.117 63.200 -1.332 0.000 0.967 44 S HN 0.447 nan 8.310 nan 0.000 0.499 45 G N 5.334 114.076 108.800 -0.095 0.000 2.469 45 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.219 45 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.219 45 G C 1.292 176.167 174.900 -0.042 0.000 1.150 45 G CA 0.995 46.071 45.100 -0.040 0.000 0.763 45 G HN 0.729 nan 8.290 nan 0.000 0.561 46 M N 0.049 119.620 119.600 -0.050 0.000 2.108 46 M HA -0.092 4.387 4.480 -0.001 0.000 0.261 46 M C 2.328 178.593 176.300 -0.058 0.000 1.066 46 M CA 1.453 56.730 55.300 -0.038 0.000 1.107 46 M CB -0.194 32.398 32.600 -0.014 0.000 1.356 46 M HN 0.141 nan 8.290 nan 0.000 0.406 47 I N 0.445 120.954 120.570 -0.102 0.000 2.252 47 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 47 I C 2.363 178.482 176.117 0.004 0.000 1.102 47 I CA 1.378 62.630 61.300 -0.081 0.000 1.385 47 I CB -1.248 36.658 38.000 -0.158 0.000 1.064 47 I HN 0.363 nan 8.210 nan 0.000 0.414 48 I N 0.489 121.074 120.570 0.024 0.000 2.208 48 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 48 I C 2.736 178.856 176.117 0.005 0.000 1.097 48 I CA 1.321 62.645 61.300 0.039 0.000 1.363 48 I CB -0.326 37.689 38.000 0.025 0.000 1.051 48 I HN 0.196 nan 8.210 nan 0.000 0.413 49 R N 0.481 120.975 120.500 -0.009 0.000 2.092 49 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 49 R C 2.323 178.612 176.300 -0.018 0.000 1.119 49 R CA 1.131 57.223 56.100 -0.012 0.000 0.970 49 R CB -0.282 30.011 30.300 -0.012 0.000 0.864 49 R HN 0.301 nan 8.270 nan 0.000 0.440 50 K N 1.263 121.645 120.400 -0.029 0.000 2.026 50 K HA -0.105 4.215 4.320 -0.001 0.000 0.208 50 K C 2.053 178.630 176.600 -0.039 0.000 1.048 50 K CA 1.132 57.392 56.287 -0.045 0.000 0.929 50 K CB -0.053 32.401 32.500 -0.077 0.000 0.713 50 K HN 0.075 nan 8.250 nan 0.000 0.439 51 L N 0.590 121.798 121.223 -0.025 0.000 2.131 51 L HA -0.155 4.185 4.340 -0.001 0.000 0.210 51 L C 2.843 179.717 176.870 0.007 0.000 1.092 51 L CA 1.133 55.972 54.840 -0.002 0.000 0.759 51 L CB -0.378 41.703 42.059 0.036 0.000 0.903 51 L HN 0.254 nan 8.230 nan 0.000 0.435 52 R N 0.367 120.866 120.500 -0.002 0.000 2.066 52 R HA -0.223 4.116 4.340 -0.001 0.000 0.232 52 R C 2.416 178.715 176.300 -0.003 0.000 1.131 52 R CA 1.910 58.008 56.100 -0.003 0.000 0.955 52 R CB -0.077 30.218 30.300 -0.007 0.000 0.851 52 R HN 0.457 nan 8.270 nan 0.000 0.432 53 Q N 0.117 119.912 119.800 -0.008 0.000 2.046 53 Q HA -0.162 4.178 4.340 -0.001 0.000 0.200 53 Q C 2.040 178.037 176.000 -0.006 0.000 0.975 53 Q CA 1.648 57.446 55.803 -0.008 0.000 0.836 53 Q CB -0.440 28.291 28.738 -0.012 0.000 0.896 53 Q HN 0.188 nan 8.270 nan 0.000 0.428 54 R N -0.323 120.171 120.500 -0.009 0.000 2.075 54 R HA -0.059 4.281 4.340 -0.001 0.000 0.226 54 R C 0.613 176.922 176.300 0.015 0.000 1.114 54 R CA 1.580 57.677 56.100 -0.005 0.000 0.972 54 R CB 0.155 30.441 30.300 -0.024 0.000 0.869 54 R HN 0.381 nan 8.270 nan 0.000 0.437 55 D N -1.797 118.621 120.400 0.030 0.000 2.417 55 D HA 0.155 4.795 4.640 -0.001 0.000 0.207 55 D C 0.912 177.231 176.300 0.032 0.000 1.075 55 D CA 0.879 54.912 54.000 0.055 0.000 0.851 55 D CB 1.039 41.918 40.800 0.131 0.000 0.976 55 D HN 0.457 nan 8.370 nan 0.000 0.505 56 G N 1.420 110.231 108.800 0.018 0.000 2.162 56 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.260 56 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.260 56 G C 0.327 175.229 174.900 0.004 0.000 0.976 56 G CA -0.086 45.018 45.100 0.007 0.000 0.655 56 G HN 0.360 nan 8.290 nan 0.000 0.533 57 I N 1.261 121.838 120.570 0.011 0.000 2.471 57 I HA 0.257 4.427 4.170 -0.001 0.000 0.286 57 I C 0.005 176.110 176.117 -0.019 0.000 1.079 57 I CA -0.239 61.060 61.300 -0.000 0.000 1.398 57 I CB 1.007 39.025 38.000 0.029 0.000 1.403 57 I HN 0.074 nan 8.210 nan 0.000 0.530 58 D N 8.191 128.570 120.400 -0.036 0.000 2.454 58 D HA 0.307 4.947 4.640 -0.001 0.000 0.225 58 D C -0.673 175.577 176.300 -0.083 0.000 1.081 58 D CA -0.363 53.611 54.000 -0.044 0.000 0.864 58 D CB 0.636 41.418 40.800 -0.030 0.000 1.040 58 D HN 0.116 nan 8.370 nan 0.000 0.517 59 I N 3.221 123.723 120.570 -0.113 0.000 2.321 59 I HA 0.234 4.404 4.170 -0.001 0.000 0.291 59 I C 0.365 176.405 176.117 -0.129 0.000 0.998 59 I CA -0.706 60.471 61.300 -0.206 0.000 1.227 59 I CB 1.183 38.947 38.000 -0.392 0.000 1.368 59 I HN 0.273 nan 8.210 nan 0.000 0.466 60 D N 4.387 124.719 120.400 -0.113 0.000 2.372 60 D HA 0.173 4.813 4.640 -0.001 0.000 0.243 60 D C 0.767 177.048 176.300 -0.032 0.000 1.121 60 D CA 0.181 54.147 54.000 -0.056 0.000 0.898 60 D CB 1.313 42.090 40.800 -0.039 0.000 1.202 60 D HN 0.579 nan 8.370 nan 0.000 0.428 61 T N -1.249 113.303 114.554 -0.004 0.000 2.816 61 T HA 0.239 4.589 4.350 -0.001 0.000 0.282 61 T C -1.833 172.878 174.700 0.019 0.000 0.993 61 T CA -1.367 60.746 62.100 0.021 0.000 0.994 61 T CB 1.158 70.038 68.868 0.020 0.000 1.025 61 T HN 0.005 nan 8.240 nan 0.000 0.529 62 P HA -0.011 nan 4.420 nan 0.000 0.215 62 P C 1.810 179.117 177.300 0.012 0.000 1.153 62 P CA 0.916 64.031 63.100 0.025 0.000 0.853 62 P CB -0.123 31.600 31.700 0.039 0.000 0.788 63 L N -0.884 120.349 121.223 0.016 0.000 2.017 63 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 63 L C 2.623 179.502 176.870 0.015 0.000 1.073 63 L CA 1.707 56.558 54.840 0.018 0.000 0.745 63 L CB -1.001 41.068 42.059 0.017 0.000 0.894 63 L HN 0.026 nan 8.230 nan 0.000 0.432 64 Q N -0.401 119.403 119.800 0.006 0.000 2.167 64 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 64 Q C 2.406 178.398 176.000 -0.013 0.000 0.970 64 Q CA 1.336 57.138 55.803 -0.002 0.000 0.855 64 Q CB -0.235 28.499 28.738 -0.007 0.000 0.911 64 Q HN 0.537 nan 8.270 nan 0.000 0.438 65 A N 1.034 123.842 122.820 -0.020 0.000 1.877 65 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 65 A C 2.064 179.608 177.584 -0.067 0.000 1.186 65 A CA 1.107 53.112 52.037 -0.054 0.000 0.620 65 A CB -0.622 18.351 19.000 -0.045 0.000 0.822 65 A HN 0.281 nan 8.150 nan 0.000 0.443 66 L N -1.068 120.150 121.223 -0.009 0.000 2.093 66 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 66 L C 2.871 179.847 176.870 0.178 0.000 1.085 66 L CA 1.408 56.303 54.840 0.092 0.000 0.755 66 L CB -0.533 41.583 42.059 0.096 0.000 0.904 66 L HN 0.461 nan 8.230 nan 0.000 0.435 67 Q N 0.003 119.851 119.800 0.080 0.000 2.084 67 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 67 Q C 2.188 178.191 176.000 0.005 0.000 0.978 67 Q CA 1.562 57.385 55.803 0.033 0.000 0.844 67 Q CB -0.022 28.722 28.738 0.010 0.000 0.898 67 Q HN 0.396 nan 8.270 nan 0.000 0.426 68 K N 0.220 120.611 120.400 -0.014 0.000 2.148 68 K HA -0.068 4.252 4.320 -0.001 0.000 0.204 68 K C 1.976 178.547 176.600 -0.048 0.000 1.050 68 K CA 0.769 57.035 56.287 -0.035 0.000 0.942 68 K CB 0.020 32.488 32.500 -0.053 0.000 0.724 68 K HN 0.165 nan 8.250 nan 0.000 0.446 69 L N 0.306 121.485 121.223 -0.073 0.000 2.093 69 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 69 L C 2.525 179.500 176.870 0.176 0.000 1.085 69 L CA 1.004 55.823 54.840 -0.035 0.000 0.755 69 L CB -0.492 41.487 42.059 -0.132 0.000 0.904 69 L HN 0.188 nan 8.230 nan 0.000 0.435 70 A N 0.021 122.894 122.820 0.090 0.000 1.930 70 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 70 A C 2.489 180.026 177.584 -0.078 0.000 1.175 70 A CA 1.556 53.503 52.037 -0.151 0.000 0.627 70 A CB -0.602 18.140 19.000 -0.430 0.000 0.815 70 A HN 0.383 nan 8.150 nan 0.000 0.443 71 A N -0.802 121.996 122.820 -0.036 0.000 2.015 71 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 71 A C 1.903 179.488 177.584 0.001 0.000 1.163 71 A CA 1.384 53.405 52.037 -0.026 0.000 0.646 71 A CB -0.383 18.606 19.000 -0.018 0.000 0.806 71 A HN 0.644 nan 8.150 nan 0.000 0.448 72 Q N -1.408 118.423 119.800 0.053 0.000 2.365 72 Q HA 0.289 4.629 4.340 -0.001 0.000 0.203 72 Q C 0.997 176.981 176.000 -0.028 0.000 0.929 72 Q CA 0.321 56.165 55.803 0.068 0.000 0.948 72 Q CB 0.139 29.000 28.738 0.206 0.000 1.043 72 Q HN 0.821 nan 8.270 nan 0.000 0.505 73 G N 0.243 109.024 108.800 -0.032 0.000 2.143 73 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.249 73 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.249 73 G C -0.449 174.383 174.900 -0.114 0.000 0.981 73 G CA -0.356 44.687 45.100 -0.095 0.000 0.665 73 G HN 0.354 nan 8.290 nan 0.000 0.528 74 Y N 0.985 121.309 120.300 0.039 0.000 2.436 74 Y HA 0.373 4.923 4.550 -0.000 0.000 0.336 74 Y C 1.830 177.844 175.900 0.189 0.000 1.049 74 Y CA 0.560 58.722 58.100 0.102 0.000 1.294 74 Y CB 0.833 39.350 38.460 0.094 0.000 1.179 74 Y HN 0.292 nan 8.280 nan 0.000 0.520 75 Q N 0.893 120.850 119.800 0.262 0.000 2.396 75 Q HA 0.007 4.346 4.340 -0.001 0.000 0.209 75 Q C -0.227 175.967 176.000 0.323 0.000 0.906 75 Q CA 0.431 56.394 55.803 0.266 0.000 0.927 75 Q CB 0.775 29.585 28.738 0.120 0.000 1.069 75 Q HN 0.537 nan 8.270 nan 0.000 0.523 76 D N 0.511 121.058 120.400 0.245 0.000 2.549 76 D HA 0.279 4.918 4.640 -0.001 0.000 0.251 76 D C -1.471 174.867 176.300 0.064 0.000 1.153 76 D CA -0.470 53.608 54.000 0.130 0.000 0.861 76 D CB 1.756 42.615 40.800 0.100 0.000 1.207 76 D HN -0.228 nan 8.370 nan 0.000 0.543 77 V N 2.198 122.050 119.914 -0.104 0.000 2.540 77 V HA 0.773 4.892 4.120 -0.001 0.000 0.302 77 V C 0.176 176.176 176.094 -0.157 0.000 1.035 77 V CA -0.955 61.236 62.300 -0.181 0.000 0.873 77 V CB 1.403 32.978 31.823 -0.413 0.000 0.992 77 V HN 0.720 nan 8.190 nan 0.000 0.428 78 A N 6.087 128.850 122.820 -0.094 0.000 2.304 78 A HA 0.920 5.239 4.320 -0.001 0.000 0.323 78 A C -0.729 176.815 177.584 -0.066 0.000 1.195 78 A CA -0.483 51.508 52.037 -0.077 0.000 0.826 78 A CB 0.607 19.566 19.000 -0.067 0.000 1.184 78 A HN 0.782 nan 8.150 nan 0.000 0.496 79 I N 1.421 121.962 120.570 -0.049 0.000 2.465 79 I HA 0.438 4.608 4.170 -0.001 0.000 0.291 79 I C -0.450 175.684 176.117 0.029 0.000 1.014 79 I CA -0.713 60.578 61.300 -0.015 0.000 1.093 79 I CB 2.207 40.197 38.000 -0.016 0.000 1.267 79 I HN 0.678 nan 8.210 nan 0.000 0.431 80 Q N 4.620 124.443 119.800 0.040 0.000 2.337 80 Q HA 0.471 4.811 4.340 -0.001 0.000 0.270 80 Q C -0.824 175.223 176.000 0.079 0.000 1.043 80 Q CA -0.605 55.243 55.803 0.075 0.000 0.794 80 Q CB 2.032 30.805 28.738 0.059 0.000 1.281 80 Q HN 0.711 nan 8.270 nan 0.000 0.446 81 S N 4.125 119.920 115.700 0.159 0.000 2.541 81 S HA 0.496 4.966 4.470 -0.001 0.000 0.283 81 S C -0.121 174.493 174.600 0.024 0.000 1.196 81 S CA -0.749 57.555 58.200 0.173 0.000 1.062 81 S CB 0.509 63.989 63.200 0.467 0.000 1.009 81 S HN 0.718 nan 8.310 nan 0.000 0.502 82 L N 4.709 125.770 121.223 -0.271 0.000 2.796 82 L HA 0.319 4.658 4.340 -0.001 0.000 0.235 82 L C 0.260 176.936 176.870 -0.323 0.000 1.344 82 L CA -0.246 54.243 54.840 -0.584 0.000 1.245 82 L CB -0.829 40.809 42.059 -0.702 0.000 1.556 82 L HN 0.651 nan 8.230 nan 0.000 0.423 83 H N -0.036 119.148 119.070 0.191 0.000 2.533 83 H HA 0.336 4.891 4.556 -0.001 0.000 0.343 83 H C 1.013 176.453 175.328 0.186 0.000 1.160 83 H CA -0.549 55.598 56.048 0.165 0.000 1.218 83 H CB 2.861 32.683 29.762 0.100 0.000 1.566 83 H HN 0.200 nan 8.280 nan 0.000 0.522 84 I N 1.010 121.715 120.570 0.223 0.000 2.339 84 I HA -0.087 4.083 4.170 -0.001 0.000 0.245 84 I C 0.659 176.773 176.117 -0.004 0.000 1.096 84 I CA 0.852 62.201 61.300 0.082 0.000 1.408 84 I CB 0.247 38.299 38.000 0.087 0.000 1.092 84 I HN 0.321 nan 8.210 nan 0.000 0.423 85 I N 2.216 122.793 120.570 0.012 0.000 2.395 85 I HA 0.034 4.203 4.170 -0.001 0.000 0.289 85 I C 0.258 176.311 176.117 -0.107 0.000 1.023 85 I CA 0.005 61.255 61.300 -0.083 0.000 1.350 85 I CB 0.152 38.091 38.000 -0.103 0.000 1.409 85 I HN 0.177 nan 8.210 nan 0.000 0.507 86 N N 5.584 124.194 118.700 -0.150 0.000 2.868 86 N HA 0.309 5.049 4.740 -0.001 0.000 0.252 86 N C 0.034 175.392 175.510 -0.252 0.000 1.130 86 N CA 0.068 53.017 53.050 -0.169 0.000 1.026 86 N CB 0.510 38.901 38.487 -0.160 0.000 1.335 86 N HN 0.878 nan 8.380 nan 0.000 0.516 87 G N 1.418 110.025 108.800 -0.321 0.000 3.310 87 G HA2 0.108 4.068 3.960 -0.001 0.000 0.174 87 G HA3 0.108 4.068 3.960 -0.001 0.000 0.174 87 G C 0.271 174.874 174.900 -0.495 0.000 1.097 87 G CA -0.130 44.479 45.100 -0.817 0.000 0.795 87 G HN 0.318 nan 8.290 nan 0.000 0.670 88 D N 0.570 120.783 120.400 -0.311 0.000 2.097 88 D HA -0.048 4.592 4.640 -0.001 0.000 0.197 88 D C 2.268 178.507 176.300 -0.102 0.000 0.984 88 D CA 0.964 54.898 54.000 -0.109 0.000 0.826 88 D CB 0.013 40.825 40.800 0.021 0.000 0.973 88 D HN 0.328 nan 8.370 nan 0.000 0.460 89 E N 0.410 120.540 120.200 -0.118 0.000 2.058 89 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 89 E C 2.173 178.665 176.600 -0.180 0.000 0.997 89 E CA 0.736 57.056 56.400 -0.134 0.000 0.801 89 E CB -0.629 28.945 29.700 -0.210 0.000 0.746 89 E HN 0.416 nan 8.360 nan 0.000 0.450 90 Y N 1.932 122.017 120.300 -0.360 0.000 2.224 90 Y HA -0.196 4.353 4.550 -0.001 0.000 0.289 90 Y C 2.296 178.113 175.900 -0.138 0.000 1.146 90 Y CA 1.920 59.869 58.100 -0.252 0.000 1.182 90 Y CB -0.139 38.188 38.460 -0.221 0.000 0.983 90 Y HN -0.014 nan 8.280 nan 0.000 0.524 91 E N 0.535 120.544 120.200 -0.318 0.000 2.150 91 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 91 E C 2.214 178.668 176.600 -0.242 0.000 0.985 91 E CA 1.380 57.587 56.400 -0.322 0.000 0.814 91 E CB -0.228 29.372 29.700 -0.167 0.000 0.752 91 E HN 0.482 nan 8.360 nan 0.000 0.466 92 K N 0.037 120.340 120.400 -0.163 0.000 2.057 92 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 92 K C 1.894 178.427 176.600 -0.113 0.000 1.049 92 K CA 1.599 57.828 56.287 -0.097 0.000 0.931 92 K CB -0.157 32.320 32.500 -0.038 0.000 0.714 92 K HN 0.177 nan 8.250 nan 0.000 0.440 93 I N 0.474 120.954 120.570 -0.151 0.000 2.315 93 I HA -0.229 3.941 4.170 -0.001 0.000 0.248 93 I C 2.076 178.077 176.117 -0.194 0.000 1.117 93 I CA 0.582 61.809 61.300 -0.122 0.000 1.404 93 I CB -0.128 37.844 38.000 -0.047 0.000 1.071 93 I HN -0.028 nan 8.210 nan 0.000 0.419 94 V N 1.050 120.744 119.914 -0.368 0.000 2.287 94 V HA -0.311 3.809 4.120 -0.001 0.000 0.248 94 V C 2.604 178.600 176.094 -0.165 0.000 1.053 94 V CA 1.988 64.096 62.300 -0.321 0.000 1.027 94 V CB -0.821 30.747 31.823 -0.424 0.000 0.646 94 V HN 0.379 nan 8.190 nan 0.000 0.447 95 R N -0.083 120.336 120.500 -0.136 0.000 2.070 95 R HA -0.170 4.169 4.340 -0.001 0.000 0.233 95 R C 2.375 178.645 176.300 -0.050 0.000 1.137 95 R CA 1.866 57.920 56.100 -0.076 0.000 0.945 95 R CB -0.390 29.876 30.300 -0.057 0.000 0.845 95 R HN 0.615 nan 8.270 nan 0.000 0.430 96 E N 0.085 120.256 120.200 -0.048 0.000 2.118 96 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 96 E C 2.024 178.614 176.600 -0.017 0.000 0.992 96 E CA 1.429 57.816 56.400 -0.022 0.000 0.804 96 E CB -0.063 29.628 29.700 -0.015 0.000 0.741 96 E HN 0.097 nan 8.360 nan 0.000 0.458 97 V N 1.140 121.031 119.914 -0.039 0.000 2.295 97 V HA -0.273 3.847 4.120 -0.001 0.000 0.246 97 V C 2.422 178.507 176.094 -0.015 0.000 1.049 97 V CA 1.914 64.192 62.300 -0.038 0.000 1.024 97 V CB -0.454 31.332 31.823 -0.061 0.000 0.648 97 V HN 0.217 nan 8.190 nan 0.000 0.447 98 Q N 0.029 119.815 119.800 -0.024 0.000 2.135 98 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 98 Q C 2.044 178.052 176.000 0.012 0.000 0.981 98 Q CA 1.771 57.569 55.803 -0.008 0.000 0.856 98 Q CB -0.671 28.056 28.738 -0.020 0.000 0.902 98 Q HN 0.595 nan 8.270 nan 0.000 0.425 99 L N -0.609 120.621 121.223 0.011 0.000 2.017 99 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 99 L C 1.566 178.463 176.870 0.046 0.000 1.073 99 L CA 1.361 56.214 54.840 0.021 0.000 0.745 99 L CB -0.103 41.965 42.059 0.014 0.000 0.894 99 L HN 0.319 nan 8.230 nan 0.000 0.432 100 L N -0.633 120.634 121.223 0.074 0.000 2.611 100 L HA -0.006 4.334 4.340 -0.001 0.000 0.229 100 L C 2.198 179.216 176.870 0.247 0.000 1.137 100 L CA -0.235 54.691 54.840 0.142 0.000 0.901 100 L CB -0.199 41.970 42.059 0.183 0.000 1.098 100 L HN 0.228 nan 8.230 nan 0.000 0.456 101 R N 1.836 122.438 120.500 0.170 0.000 2.103 101 R HA -0.150 4.189 4.340 -0.001 0.000 0.242 101 R C -0.699 175.716 176.300 0.192 0.000 1.142 101 R CA 1.764 57.975 56.100 0.185 0.000 0.960 101 R CB -1.145 29.205 30.300 0.083 0.000 0.858 101 R HN 0.139 nan 8.270 nan 0.000 0.439 102 P HA -0.101 nan 4.420 nan 0.000 0.225 102 P C 0.474 177.767 177.300 -0.012 0.000 1.148 102 P CA 1.083 64.209 63.100 0.044 0.000 0.779 102 P CB 0.005 31.716 31.700 0.018 0.000 0.780 103 L N -3.377 117.810 121.223 -0.060 0.000 2.492 103 L HA 0.080 4.420 4.340 -0.001 0.000 0.223 103 L C 0.550 177.045 176.870 -0.624 0.000 1.132 103 L CA 0.432 55.053 54.840 -0.365 0.000 0.850 103 L CB -0.260 41.471 42.059 -0.546 0.000 0.966 103 L HN -0.066 nan 8.230 nan 0.000 0.454 104 F N -2.141 117.810 119.950 0.002 0.000 2.611 104 F HA 0.279 4.806 4.527 -0.001 0.000 0.324 104 F C 1.413 177.218 175.800 0.009 0.000 1.061 104 F CA -0.683 57.322 58.000 0.008 0.000 0.954 104 F CB 1.349 40.355 39.000 0.010 0.000 1.301 104 F HN -0.400 nan 8.300 nan 0.000 0.482 105 T N -0.525 114.166 114.554 0.229 0.000 2.851 105 T HA 0.028 4.378 4.350 -0.001 0.000 0.262 105 T C 0.438 175.213 174.700 0.125 0.000 1.043 105 T CA 0.938 63.116 62.100 0.130 0.000 1.140 105 T CB -0.014 68.912 68.868 0.096 0.000 0.872 105 T HN 0.349 nan 8.240 nan 0.000 0.446 106 R N 0.164 120.748 120.500 0.141 0.000 2.548 106 R HA 0.548 4.888 4.340 -0.001 0.000 0.280 106 R C -2.170 174.128 176.300 -0.002 0.000 1.061 106 R CA -0.502 55.639 56.100 0.068 0.000 0.915 106 R CB 1.103 31.429 30.300 0.043 0.000 1.210 106 R HN 0.142 nan 8.270 nan 0.000 0.442 107 L N 3.885 125.083 121.223 -0.042 0.000 2.376 107 L HA 0.537 4.877 4.340 -0.001 0.000 0.275 107 L C -0.626 176.195 176.870 -0.082 0.000 0.987 107 L CA -0.707 54.045 54.840 -0.148 0.000 0.828 107 L CB 2.332 44.279 42.059 -0.185 0.000 1.249 107 L HN 0.835 nan 8.230 nan 0.000 0.409 108 T N 1.132 115.636 114.554 -0.084 0.000 2.876 108 T HA 0.704 5.054 4.350 -0.001 0.000 0.289 108 T C -1.013 173.668 174.700 -0.031 0.000 1.014 108 T CA -0.739 61.336 62.100 -0.042 0.000 0.986 108 T CB 2.380 71.230 68.868 -0.031 0.000 1.021 108 T HN 0.302 nan 8.240 nan 0.000 0.458 109 L N 2.504 123.730 121.223 0.006 0.000 2.406 109 L HA 0.799 5.139 4.340 -0.001 0.000 0.272 109 L C 0.270 177.197 176.870 0.094 0.000 0.980 109 L CA -0.064 54.808 54.840 0.053 0.000 0.831 109 L CB 1.435 43.530 42.059 0.061 0.000 1.253 109 L HN 1.077 nan 8.230 nan 0.000 0.406 110 G N 3.210 112.067 108.800 0.094 0.000 2.616 110 G HA2 0.527 4.487 3.960 -0.001 0.000 0.268 110 G HA3 0.527 4.487 3.960 -0.001 0.000 0.268 110 G C -0.550 174.395 174.900 0.075 0.000 1.213 110 G CA -0.004 45.145 45.100 0.082 0.000 0.926 110 G HN 1.024 nan 8.290 nan 0.000 0.523 111 V N -2.336 117.543 119.914 -0.057 0.000 2.881 111 V HA 0.694 4.813 4.120 -0.001 0.000 0.316 111 V C -2.488 173.519 176.094 -0.146 0.000 1.070 111 V CA -2.568 59.537 62.300 -0.326 0.000 0.976 111 V CB 1.777 33.387 31.823 -0.356 0.000 1.038 111 V HN 0.538 nan 8.190 nan 0.000 0.446 112 P HA 0.151 nan 4.420 nan 0.000 0.271 112 P C 1.225 178.543 177.300 0.029 0.000 1.233 112 P CA 0.009 63.070 63.100 -0.065 0.000 0.795 112 P CB 0.424 32.013 31.700 -0.185 0.000 0.936 113 L N -0.213 120.961 121.223 -0.083 0.000 1.978 113 L HA -0.183 4.157 4.340 -0.001 0.000 0.218 113 L C 1.175 177.938 176.870 -0.177 0.000 1.075 113 L CA 1.685 56.351 54.840 -0.290 0.000 0.767 113 L CB -0.718 41.108 42.059 -0.387 0.000 0.890 113 L HN 0.322 nan 8.230 nan 0.000 0.434 114 L N 0.190 121.271 121.223 -0.237 0.000 2.352 114 L HA 0.129 4.469 4.340 -0.001 0.000 0.272 114 L C 0.374 177.163 176.870 -0.135 0.000 1.109 114 L CA -0.092 54.542 54.840 -0.344 0.000 0.952 114 L CB 0.536 42.249 42.059 -0.577 0.000 1.314 114 L HN 0.044 nan 8.230 nan 0.000 0.427 115 S N -0.373 115.291 115.700 -0.061 0.000 2.819 115 S HA 0.239 4.709 4.470 -0.001 0.000 0.249 115 S C 0.069 174.678 174.600 0.015 0.000 1.030 115 S CA -0.301 57.874 58.200 -0.041 0.000 1.052 115 S CB 0.568 63.680 63.200 -0.146 0.000 1.017 115 S HN 0.670 nan 8.310 nan 0.000 0.576 116 S N -0.477 115.282 115.700 0.097 0.000 2.627 116 S HA 0.366 4.836 4.470 -0.001 0.000 0.268 116 S C 0.205 174.935 174.600 0.216 0.000 1.130 116 S CA -0.711 57.561 58.200 0.120 0.000 0.819 116 S CB 0.531 63.766 63.200 0.059 0.000 1.100 116 S HN 0.137 nan 8.310 nan 0.000 0.465 117 H N 1.466 120.588 119.070 0.087 0.000 2.290 117 H HA -0.121 4.435 4.556 -0.001 0.000 0.298 117 H C 1.757 177.154 175.328 0.116 0.000 1.087 117 H CA 2.414 58.504 56.048 0.071 0.000 1.291 117 H CB -0.421 29.342 29.762 0.002 0.000 1.369 117 H HN 0.773 nan 8.280 nan 0.000 0.492 118 N N 0.101 118.840 118.700 0.064 0.000 2.137 118 N HA -0.158 4.582 4.740 -0.001 0.000 0.190 118 N C 1.164 176.662 175.510 -0.020 0.000 1.017 118 N CA 1.297 54.354 53.050 0.011 0.000 0.859 118 N CB -0.021 38.501 38.487 0.057 0.000 1.002 118 N HN 0.425 nan 8.380 nan 0.000 0.428 119 D N -0.199 120.209 120.400 0.014 0.000 2.144 119 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 119 D C 1.549 177.761 176.300 -0.145 0.000 0.984 119 D CA 0.993 54.963 54.000 -0.049 0.000 0.834 119 D CB -0.440 40.331 40.800 -0.048 0.000 0.955 119 D HN 0.416 nan 8.370 nan 0.000 0.465 120 Y N 1.044 121.226 120.300 -0.197 0.000 2.181 120 Y HA -0.165 4.384 4.550 -0.001 0.000 0.288 120 Y C 2.608 178.359 175.900 -0.249 0.000 1.146 120 Y CA 0.460 58.423 58.100 -0.228 0.000 1.164 120 Y CB -0.702 37.609 38.460 -0.248 0.000 0.982 120 Y HN -0.186 nan 8.280 nan 0.000 0.515 121 V N 0.183 120.020 119.914 -0.128 0.000 2.255 121 V HA -0.365 3.755 4.120 -0.001 0.000 0.247 121 V C 2.147 178.186 176.094 -0.091 0.000 1.051 121 V CA 2.248 64.476 62.300 -0.120 0.000 1.018 121 V CB -0.752 31.005 31.823 -0.111 0.000 0.641 121 V HN 0.468 nan 8.190 nan 0.000 0.445 122 Q N -0.802 118.943 119.800 -0.092 0.000 2.084 122 Q HA -0.203 4.137 4.340 -0.001 0.000 0.202 122 Q C 2.301 178.222 176.000 -0.132 0.000 0.978 122 Q CA 1.705 57.453 55.803 -0.092 0.000 0.844 122 Q CB -0.299 28.385 28.738 -0.090 0.000 0.898 122 Q HN 0.561 nan 8.270 nan 0.000 0.426 123 L N 0.293 121.402 121.223 -0.189 0.000 2.083 123 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 123 L C 2.210 178.948 176.870 -0.220 0.000 1.083 123 L CA 1.409 56.107 54.840 -0.237 0.000 0.752 123 L CB -0.065 41.804 42.059 -0.317 0.000 0.899 123 L HN 0.235 nan 8.230 nan 0.000 0.433 124 M N -1.501 117.964 119.600 -0.226 0.000 2.229 124 M HA -0.209 4.271 4.480 -0.001 0.000 0.264 124 M C 2.217 178.503 176.300 -0.023 0.000 1.063 124 M CA 1.553 56.675 55.300 -0.297 0.000 1.114 124 M CB -0.247 32.079 32.600 -0.456 0.000 1.387 124 M HN 0.299 nan 8.290 nan 0.000 0.420 125 Q N 0.201 120.002 119.800 0.001 0.000 2.079 125 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 125 Q C 2.329 178.354 176.000 0.040 0.000 0.974 125 Q CA 1.697 57.537 55.803 0.062 0.000 0.840 125 Q CB -0.321 28.428 28.738 0.019 0.000 0.898 125 Q HN 0.583 nan 8.270 nan 0.000 0.430 126 A N 0.951 123.756 122.820 -0.025 0.000 1.883 126 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 126 A C 2.092 179.672 177.584 -0.007 0.000 1.186 126 A CA 1.283 53.296 52.037 -0.039 0.000 0.624 126 A CB -0.817 18.125 19.000 -0.096 0.000 0.822 126 A HN 0.305 nan 8.150 nan 0.000 0.444 127 L N -1.272 119.941 121.223 -0.018 0.000 2.079 127 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 127 L C 2.715 179.713 176.870 0.214 0.000 1.081 127 L CA 1.725 56.586 54.840 0.036 0.000 0.752 127 L CB -0.461 41.495 42.059 -0.172 0.000 0.896 127 L HN 0.415 nan 8.230 nan 0.000 0.433 128 R N -0.099 120.575 120.500 0.290 0.000 2.127 128 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 128 R C 2.315 178.629 176.300 0.024 0.000 1.134 128 R CA 1.149 57.332 56.100 0.137 0.000 0.975 128 R CB -0.012 30.342 30.300 0.091 0.000 0.865 128 R HN 0.332 nan 8.270 nan 0.000 0.447 129 Q N 0.199 120.011 119.800 0.021 0.000 2.291 129 Q HA -0.176 4.164 4.340 -0.001 0.000 0.205 129 Q C 1.407 177.380 176.000 -0.045 0.000 0.970 129 Q CA 1.551 57.343 55.803 -0.019 0.000 0.876 129 Q CB 0.058 28.787 28.738 -0.016 0.000 0.935 129 Q HN 0.734 nan 8.270 nan 0.000 0.455 130 Q N -1.470 118.312 119.800 -0.029 0.000 2.282 130 Q HA 0.251 4.591 4.340 -0.001 0.000 0.206 130 Q C 0.256 176.143 176.000 -0.189 0.000 0.878 130 Q CA -0.155 55.596 55.803 -0.087 0.000 0.944 130 Q CB 0.184 28.907 28.738 -0.024 0.000 1.100 130 Q HN 0.153 nan 8.270 nan 0.000 0.509 131 M N 3.477 122.994 119.600 -0.138 0.000 2.217 131 M HA 0.304 4.783 4.480 -0.001 0.000 0.354 131 M C -2.140 173.954 176.300 -0.343 0.000 1.225 131 M CA -1.902 53.256 55.300 -0.237 0.000 1.137 131 M CB 0.739 33.264 32.600 -0.124 0.000 1.576 131 M HN 0.044 nan 8.290 nan 0.000 0.461 132 P HA 0.167 nan 4.420 nan 0.000 0.276 132 P C -0.935 176.191 177.300 -0.288 0.000 1.244 132 P CA -0.656 62.152 63.100 -0.487 0.000 0.801 132 P CB 0.426 31.658 31.700 -0.780 0.000 1.006 133 S N 1.071 116.658 115.700 -0.187 0.000 2.563 133 S HA 0.131 4.601 4.470 -0.001 0.000 0.294 133 S C 0.101 174.663 174.600 -0.063 0.000 1.279 133 S CA -0.241 57.897 58.200 -0.104 0.000 1.069 133 S CB -0.754 62.409 63.200 -0.062 0.000 0.828 133 S HN 0.305 nan 8.310 nan 0.000 0.497 134 L N 2.681 123.877 121.223 -0.045 0.000 2.342 134 L HA 0.568 4.908 4.340 -0.001 0.000 0.271 134 L C 0.807 177.678 176.870 0.002 0.000 1.008 134 L CA -1.136 53.704 54.840 0.001 0.000 0.818 134 L CB 1.310 43.362 42.059 -0.011 0.000 1.296 134 L HN 0.569 nan 8.230 nan 0.000 0.427 135 R N 1.405 121.917 120.500 0.021 0.000 2.615 135 R HA 0.058 4.398 4.340 -0.001 0.000 0.270 135 R C 0.994 177.294 176.300 0.001 0.000 1.081 135 R CA -0.294 55.812 56.100 0.009 0.000 1.154 135 R CB 0.837 31.145 30.300 0.013 0.000 1.063 135 R HN 0.730 nan 8.270 nan 0.000 0.519 136 Q N -0.132 119.666 119.800 -0.003 0.000 2.437 136 Q HA -0.087 4.253 4.340 -0.001 0.000 0.210 136 Q C 0.637 176.637 176.000 -0.000 0.000 0.972 136 Q CA 1.703 57.504 55.803 -0.005 0.000 0.903 136 Q CB -0.055 28.680 28.738 -0.004 0.000 0.967 136 Q HN 0.669 nan 8.270 nan 0.000 0.486 137 T N -2.715 111.840 114.554 0.002 0.000 3.163 137 T HA 0.262 4.612 4.350 -0.001 0.000 0.252 137 T C -0.055 174.645 174.700 0.000 0.000 1.056 137 T CA -0.433 61.669 62.100 0.004 0.000 0.947 137 T CB 0.240 69.111 68.868 0.004 0.000 1.016 137 T HN 0.230 nan 8.240 nan 0.000 0.554 138 E N 0.699 120.899 120.200 -0.001 0.000 2.212 138 E HA 0.706 5.055 4.350 -0.001 0.000 0.270 138 E C -0.783 175.816 176.600 -0.003 0.000 0.956 138 E CA -0.887 55.508 56.400 -0.009 0.000 0.825 138 E CB 1.753 31.457 29.700 0.006 0.000 1.167 138 E HN 0.173 nan 8.360 nan 0.000 0.400 139 K N 0.497 120.885 120.400 -0.020 0.000 2.512 139 K HA 0.443 4.763 4.320 -0.001 0.000 0.263 139 K C -1.439 175.139 176.600 -0.036 0.000 0.966 139 K CA -0.747 55.535 56.287 -0.008 0.000 0.851 139 K CB 2.385 34.894 32.500 0.015 0.000 1.395 139 K HN 0.169 nan 8.250 nan 0.000 0.440 140 V N 2.196 122.089 119.914 -0.034 0.000 2.567 140 V HA 0.334 4.453 4.120 -0.001 0.000 0.289 140 V C -0.555 175.426 176.094 -0.188 0.000 1.049 140 V CA -0.685 61.528 62.300 -0.144 0.000 0.969 140 V CB 1.581 33.261 31.823 -0.238 0.000 0.995 140 V HN 0.412 nan 8.190 nan 0.000 0.471 141 V N 5.378 125.129 119.914 -0.273 0.000 2.378 141 V HA 0.458 4.578 4.120 -0.001 0.000 0.288 141 V C -0.565 175.433 176.094 -0.160 0.000 1.016 141 V CA -0.487 61.746 62.300 -0.112 0.000 0.840 141 V CB 1.233 33.021 31.823 -0.058 0.000 0.994 141 V HN 0.625 nan 8.190 nan 0.000 0.431 142 F N 4.277 124.318 119.950 0.151 0.000 2.385 142 F HA 0.546 5.073 4.527 -0.001 0.000 0.336 142 F C 0.396 176.266 175.800 0.117 0.000 1.100 142 F CA -0.469 57.591 58.000 0.100 0.000 1.116 142 F CB 1.528 40.561 39.000 0.055 0.000 1.166 142 F HN 0.333 nan 8.300 nan 0.000 0.511 143 M N 3.550 123.229 119.600 0.132 0.000 2.047 143 M HA 0.492 4.972 4.480 -0.001 0.000 0.342 143 M C -0.128 176.053 176.300 -0.198 0.000 1.058 143 M CA -0.237 54.968 55.300 -0.159 0.000 0.991 143 M CB 0.330 32.543 32.600 -0.645 0.000 1.474 143 M HN 0.736 nan 8.290 nan 0.000 0.419 144 G N 2.610 111.213 108.800 -0.329 0.000 2.528 144 G HA2 0.297 4.257 3.960 -0.001 0.000 0.289 144 G HA3 0.297 4.257 3.960 -0.001 0.000 0.289 144 G C -1.510 173.168 174.900 -0.369 0.000 1.192 144 G CA -0.293 44.422 45.100 -0.640 0.000 0.921 144 G HN 0.832 nan 8.290 nan 0.000 0.512 145 H N -1.077 117.827 119.070 -0.277 0.000 2.771 145 H HA 0.540 5.096 4.556 -0.001 0.000 0.361 145 H C -0.151 175.274 175.328 0.161 0.000 1.108 145 H CA 0.126 56.105 56.048 -0.116 0.000 1.201 145 H CB 1.841 31.500 29.762 -0.170 0.000 1.681 145 H HN 1.301 nan 8.280 nan 0.000 0.534 146 G N 1.424 109.809 108.800 -0.691 0.000 2.801 146 G HA2 0.183 4.142 3.960 -0.001 0.000 0.648 146 G HA3 0.183 4.142 3.960 -0.001 0.000 0.648 146 G C -0.289 174.595 174.900 -0.027 0.000 1.415 146 G CA -0.106 44.780 45.100 -0.356 0.000 0.887 146 G HN 0.747 nan 8.290 nan 0.000 0.627 147 A N 1.276 124.095 122.820 -0.003 0.000 2.390 147 A HA 0.672 4.992 4.320 -0.001 0.000 0.232 147 A C 1.753 179.490 177.584 0.255 0.000 1.233 147 A CA 1.373 53.516 52.037 0.177 0.000 0.907 147 A CB -0.270 18.805 19.000 0.124 0.000 0.967 147 A HN 2.418 nan 8.150 nan 0.000 0.512 148 S N -0.104 115.658 115.700 0.104 0.000 2.587 148 S HA 0.071 4.540 4.470 -0.001 0.000 0.260 148 S C 1.049 175.554 174.600 -0.158 0.000 1.353 148 S CA 0.691 58.914 58.200 0.039 0.000 0.995 148 S CB 0.067 63.261 63.200 -0.010 0.000 0.912 148 S HN 0.757 nan 8.310 nan 0.000 0.568 149 H N -0.359 118.482 119.070 -0.381 0.000 2.428 149 H HA 0.020 4.576 4.556 -0.001 0.000 0.296 149 H C 1.682 176.484 175.328 -0.877 0.000 1.062 149 H CA 1.675 57.138 56.048 -0.975 0.000 1.350 149 H CB -0.642 28.753 29.762 -0.611 0.000 1.403 149 H HN 0.755 nan 8.280 nan 0.000 0.533 150 H N 0.516 118.925 119.070 -1.103 0.000 2.353 150 H HA 0.033 4.589 4.556 -0.000 0.000 0.300 150 H C 2.376 177.396 175.328 -0.514 0.000 1.090 150 H CA 1.358 56.995 56.048 -0.685 0.000 1.327 150 H CB -0.286 29.159 29.762 -0.528 0.000 1.383 150 H HN 0.637 nan 8.280 nan 0.000 0.508 151 A N 1.756 124.362 122.820 -0.356 0.000 1.874 151 A HA -0.089 4.231 4.320 -0.001 0.000 0.214 151 A C 2.242 179.480 177.584 -0.578 0.000 1.189 151 A CA 1.191 52.949 52.037 -0.464 0.000 0.615 151 A CB -0.929 17.948 19.000 -0.205 0.000 0.830 151 A HN 0.393 nan 8.150 nan 0.000 0.443 152 F N -0.042 119.826 119.950 -0.136 0.000 2.325 152 F HA 0.258 4.785 4.527 -0.000 0.000 0.299 152 F C 2.143 177.996 175.800 0.088 0.000 1.090 152 F CA 0.428 58.488 58.000 0.099 0.000 1.392 152 F CB -1.024 38.112 39.000 0.227 0.000 1.053 152 F HN 0.168 nan 8.300 nan 0.000 0.521 153 A N 1.216 123.894 122.820 -0.237 0.000 1.930 153 A HA 0.134 4.453 4.320 -0.001 0.000 0.217 153 A C 2.493 180.089 177.584 0.020 0.000 1.175 153 A CA 1.570 53.582 52.037 -0.042 0.000 0.627 153 A CB -1.409 17.463 19.000 -0.214 0.000 0.815 153 A HN 0.528 nan 8.150 nan 0.000 0.443 154 A N -0.899 121.861 122.820 -0.100 0.000 1.902 154 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 154 A C 2.077 179.728 177.584 0.112 0.000 1.181 154 A CA 1.676 53.714 52.037 0.002 0.000 0.623 154 A CB -0.816 18.060 19.000 -0.206 0.000 0.818 154 A HN 0.555 nan 8.150 nan 0.000 0.443 155 Y N -0.120 120.292 120.300 0.187 0.000 2.163 155 Y HA -0.033 4.517 4.550 -0.001 0.000 0.288 155 Y C 2.973 178.992 175.900 0.199 0.000 1.136 155 Y CA 0.261 58.468 58.100 0.178 0.000 1.147 155 Y CB -1.268 37.303 38.460 0.185 0.000 0.987 155 Y HN 0.313 nan 8.280 nan 0.000 0.509 156 A N -0.758 122.303 122.820 0.402 0.000 1.883 156 A HA -0.253 4.067 4.320 -0.001 0.000 0.217 156 A C 2.544 180.286 177.584 0.263 0.000 1.186 156 A CA 1.794 54.045 52.037 0.356 0.000 0.624 156 A CB -1.578 17.707 19.000 0.475 0.000 0.822 156 A HN 0.625 nan 8.150 nan 0.000 0.444 157 C N -1.174 118.238 119.300 0.188 0.000 2.413 157 C HA -0.103 4.357 4.460 -0.001 0.000 0.276 157 C C 2.490 177.568 174.990 0.147 0.000 1.236 157 C CA 1.395 60.459 59.018 0.077 0.000 1.735 157 C CB -1.430 26.248 27.740 -0.102 0.000 2.031 157 C HN 0.580 nan 8.230 nan 0.000 0.474 158 L N 1.188 122.554 121.223 0.238 0.000 2.012 158 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 158 L C 2.129 179.076 176.870 0.130 0.000 1.073 158 L CA 2.615 57.573 54.840 0.196 0.000 0.748 158 L CB -1.203 40.968 42.059 0.187 0.000 0.891 158 L HN 0.392 nan 8.230 nan 0.000 0.431 159 D N -1.989 118.515 120.400 0.173 0.000 2.123 159 D HA -0.264 4.375 4.640 -0.001 0.000 0.196 159 D C 2.270 178.658 176.300 0.147 0.000 0.992 159 D CA 1.254 55.345 54.000 0.152 0.000 0.833 159 D CB -0.095 40.796 40.800 0.152 0.000 0.954 159 D HN 0.465 nan 8.370 nan 0.000 0.455 160 H N -0.317 118.802 119.070 0.080 0.000 2.352 160 H HA -0.093 4.463 4.556 -0.001 0.000 0.299 160 H C 2.046 177.400 175.328 0.044 0.000 1.097 160 H CA 1.393 57.478 56.048 0.063 0.000 1.311 160 H CB -0.050 29.746 29.762 0.057 0.000 1.377 160 H HN 0.261 nan 8.280 nan 0.000 0.504 161 M N -0.547 119.154 119.600 0.168 0.000 2.156 161 M HA -0.138 4.341 4.480 -0.001 0.000 0.264 161 M C 2.710 179.028 176.300 0.031 0.000 1.067 161 M CA 1.288 56.640 55.300 0.087 0.000 1.131 161 M CB -0.100 32.532 32.600 0.053 0.000 1.368 161 M HN 0.202 nan 8.290 nan 0.000 0.416 162 M N -0.769 118.840 119.600 0.015 0.000 2.067 162 M HA -0.182 4.298 4.480 -0.001 0.000 0.260 162 M C 2.270 178.642 176.300 0.119 0.000 1.069 162 M CA 1.713 57.048 55.300 0.058 0.000 1.117 162 M CB -0.794 31.853 32.600 0.079 0.000 1.334 162 M HN 0.226 nan 8.290 nan 0.000 0.407 163 T N 0.763 115.358 114.554 0.068 0.000 2.635 163 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 163 T C 1.806 176.506 174.700 0.000 0.000 1.040 163 T CA 1.823 63.942 62.100 0.032 0.000 1.156 163 T CB -0.318 68.546 68.868 -0.007 0.000 0.863 163 T HN 0.512 nan 8.240 nan 0.000 0.430 164 A N 0.883 123.673 122.820 -0.050 0.000 1.883 164 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 164 A C 2.112 179.707 177.584 0.019 0.000 1.186 164 A CA 1.738 53.749 52.037 -0.044 0.000 0.624 164 A CB -0.611 18.352 19.000 -0.062 0.000 0.822 164 A HN 0.606 nan 8.150 nan 0.000 0.444 165 Q N -1.843 117.990 119.800 0.055 0.000 2.444 165 Q HA 0.180 4.519 4.340 -0.001 0.000 0.206 165 Q C -0.098 175.967 176.000 0.109 0.000 0.948 165 Q CA 0.068 55.923 55.803 0.087 0.000 0.946 165 Q CB 0.206 29.012 28.738 0.114 0.000 1.027 165 Q HN 0.562 nan 8.270 nan 0.000 0.513 166 R N -0.565 120.000 120.500 0.107 0.000 3.651 166 R HA -0.191 4.148 4.340 -0.001 0.000 0.292 166 R C -0.784 175.601 176.300 0.142 0.000 1.161 166 R CA 0.056 56.216 56.100 0.101 0.000 0.787 166 R CB -2.319 28.015 30.300 0.057 0.000 1.249 166 R HN 0.212 nan 8.270 nan 0.000 0.476 167 F N 2.824 122.794 119.950 0.034 0.000 2.538 167 F HA 0.170 4.697 4.527 -0.001 0.000 0.371 167 F C -1.200 174.631 175.800 0.053 0.000 1.087 167 F CA -1.999 56.027 58.000 0.044 0.000 1.250 167 F CB 0.692 39.724 39.000 0.053 0.000 1.110 167 F HN -0.094 nan 8.300 nan 0.000 0.570 168 P HA 0.210 nan 4.420 nan 0.000 0.237 168 P C -1.178 176.166 177.300 0.073 0.000 1.723 168 P CA 0.346 63.425 63.100 -0.035 0.000 0.882 168 P CB -0.294 31.336 31.700 -0.118 0.000 1.810 169 A N 0.725 123.729 122.820 0.306 0.000 2.594 169 A HA 0.841 5.160 4.320 -0.001 0.000 0.291 169 A C -0.719 177.070 177.584 0.342 0.000 1.105 169 A CA -0.713 51.550 52.037 0.376 0.000 0.694 169 A CB 2.014 21.446 19.000 0.719 0.000 1.291 169 A HN -0.024 nan 8.150 nan 0.000 0.410 170 R N -0.169 120.502 120.500 0.286 0.000 2.795 170 R HA 0.688 5.028 4.340 -0.001 0.000 0.275 170 R C -1.637 174.837 176.300 0.291 0.000 0.981 170 R CA -0.630 55.609 56.100 0.232 0.000 0.917 170 R CB 2.013 32.408 30.300 0.159 0.000 1.202 170 R HN 0.521 nan 8.270 nan 0.000 0.469 171 V N 0.902 120.959 119.914 0.238 0.000 2.487 171 V HA 0.711 4.831 4.120 -0.001 0.000 0.298 171 V C 0.412 176.610 176.094 0.174 0.000 1.028 171 V CA -0.723 61.725 62.300 0.246 0.000 0.860 171 V CB 1.866 33.812 31.823 0.205 0.000 0.991 171 V HN 0.929 nan 8.190 nan 0.000 0.427 172 G N 2.496 111.437 108.800 0.234 0.000 2.714 172 G HA2 0.845 4.805 3.960 -0.001 0.000 0.292 172 G HA3 0.845 4.805 3.960 -0.001 0.000 0.292 172 G C -1.174 173.892 174.900 0.276 0.000 1.308 172 G CA -0.479 44.752 45.100 0.217 0.000 0.964 172 G HN 1.124 nan 8.290 nan 0.000 0.484 173 A N -0.181 122.804 122.820 0.276 0.000 2.359 173 A HA 0.624 4.943 4.320 -0.001 0.000 0.303 173 A C -0.333 177.444 177.584 0.321 0.000 1.066 173 A CA -0.582 51.542 52.037 0.145 0.000 0.730 173 A CB 1.709 20.781 19.000 0.119 0.000 1.211 173 A HN 1.686 nan 8.150 nan 0.000 0.439 174 V N 4.522 124.556 119.914 0.200 0.000 2.509 174 V HA 0.117 4.236 4.120 -0.001 0.000 0.297 174 V C 1.226 177.416 176.094 0.161 0.000 1.014 174 V CA 1.587 64.017 62.300 0.217 0.000 1.127 174 V CB -0.393 31.343 31.823 -0.144 0.000 0.925 174 V HN 1.448 nan 8.190 nan 0.000 0.480 175 E N 3.942 124.276 120.200 0.223 0.000 2.328 175 E HA -0.237 4.112 4.350 -0.001 0.000 0.233 175 E C -0.062 176.611 176.600 0.121 0.000 1.219 175 E CA 0.964 57.457 56.400 0.155 0.000 0.717 175 E CB -1.587 28.203 29.700 0.150 0.000 1.210 175 E HN 0.837 nan 8.360 nan 0.000 0.381 176 S N -0.867 114.917 115.700 0.140 0.000 3.497 176 S HA 0.649 5.119 4.470 -0.001 0.000 0.319 176 S C -1.952 172.756 174.600 0.180 0.000 1.195 176 S CA -0.191 58.102 58.200 0.155 0.000 1.118 176 S CB 1.091 64.413 63.200 0.203 0.000 1.495 176 S HN 0.501 nan 8.310 nan 0.000 0.655 177 Y N 1.462 121.820 120.300 0.097 0.000 2.534 177 Y HA 0.666 5.216 4.550 -0.001 0.000 0.345 177 Y C -2.828 173.214 175.900 0.237 0.000 1.031 177 Y CA -2.007 56.132 58.100 0.065 0.000 1.022 177 Y CB 1.972 40.334 38.460 -0.163 0.000 1.292 177 Y HN 0.423 nan 8.280 nan 0.000 0.459 178 P HA 0.066 nan 4.420 nan 0.000 0.270 178 P C -1.338 175.706 177.300 -0.426 0.000 1.223 178 P CA 0.131 62.596 63.100 -1.058 0.000 0.785 178 P CB 0.561 31.892 31.700 -0.614 0.000 0.923 179 E N 0.390 120.348 120.200 -0.404 0.000 2.283 179 E HA 0.093 4.442 4.350 -0.001 0.000 0.278 179 E C 0.696 177.116 176.600 -0.300 0.000 1.027 179 E CA -0.625 55.648 56.400 -0.211 0.000 0.843 179 E CB 1.265 30.891 29.700 -0.123 0.000 1.062 179 E HN 0.103 nan 8.360 nan 0.000 0.401 180 V N 3.288 122.940 119.914 -0.437 0.000 2.667 180 V HA -0.206 3.914 4.120 -0.001 0.000 0.252 180 V C 0.997 176.761 176.094 -0.549 0.000 1.065 180 V CA 1.923 63.793 62.300 -0.717 0.000 1.083 180 V CB -0.151 30.715 31.823 -1.596 0.000 0.692 180 V HN 0.612 nan 8.190 nan 0.000 0.468 181 D N 0.088 120.252 120.400 -0.394 0.000 2.144 181 D HA -0.114 4.525 4.640 -0.001 0.000 0.199 181 D C 2.018 178.170 176.300 -0.247 0.000 0.984 181 D CA 1.599 55.415 54.000 -0.307 0.000 0.834 181 D CB -0.136 40.543 40.800 -0.202 0.000 0.955 181 D HN 0.475 nan 8.370 nan 0.000 0.465 182 I N 0.199 120.648 120.570 -0.202 0.000 2.202 182 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 182 I C 2.296 178.319 176.117 -0.156 0.000 1.091 182 I CA 0.419 61.632 61.300 -0.145 0.000 1.368 182 I CB -0.099 37.837 38.000 -0.107 0.000 1.058 182 I HN 0.012 nan 8.210 nan 0.000 0.410 183 L N 1.070 122.177 121.223 -0.194 0.000 2.012 183 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 183 L C 2.317 179.088 176.870 -0.165 0.000 1.073 183 L CA 1.919 56.672 54.840 -0.145 0.000 0.748 183 L CB -0.468 41.508 42.059 -0.139 0.000 0.891 183 L HN 0.121 nan 8.230 nan 0.000 0.431 184 I N -0.603 119.749 120.570 -0.364 0.000 2.127 184 I HA -0.319 3.850 4.170 -0.001 0.000 0.241 184 I C 2.297 178.270 176.117 -0.239 0.000 1.075 184 I CA 1.707 62.709 61.300 -0.495 0.000 1.334 184 I CB -0.532 37.009 38.000 -0.766 0.000 1.040 184 I HN 0.357 nan 8.210 nan 0.000 0.405 185 D N 0.405 120.688 120.400 -0.195 0.000 2.126 185 D HA -0.245 4.394 4.640 -0.001 0.000 0.190 185 D C 2.277 178.534 176.300 -0.072 0.000 1.001 185 D CA 1.987 55.917 54.000 -0.117 0.000 0.841 185 D CB -0.153 40.587 40.800 -0.100 0.000 0.949 185 D HN 0.134 nan 8.370 nan 0.000 0.446 186 S N -1.309 114.353 115.700 -0.064 0.000 2.370 186 S HA -0.095 4.375 4.470 -0.001 0.000 0.226 186 S C 2.134 176.731 174.600 -0.004 0.000 1.033 186 S CA 1.030 59.214 58.200 -0.028 0.000 1.011 186 S CB -0.331 62.854 63.200 -0.024 0.000 0.852 186 S HN 0.333 nan 8.310 nan 0.000 0.457 187 L N 0.649 121.878 121.223 0.009 0.000 2.156 187 L HA 0.045 4.385 4.340 -0.001 0.000 0.208 187 L C 2.768 179.661 176.870 0.038 0.000 1.095 187 L CA 0.971 55.844 54.840 0.055 0.000 0.770 187 L CB -0.432 41.714 42.059 0.146 0.000 0.914 187 L HN 0.287 nan 8.230 nan 0.000 0.439 188 R N 0.496 121.001 120.500 0.009 0.000 2.073 188 R HA -0.177 4.162 4.340 -0.001 0.000 0.234 188 R C 1.596 177.894 176.300 -0.003 0.000 1.134 188 R CA 1.924 58.024 56.100 -0.001 0.000 0.952 188 R CB -0.118 30.162 30.300 -0.032 0.000 0.850 188 R HN 0.273 nan 8.270 nan 0.000 0.433 189 D N 0.386 120.781 120.400 -0.009 0.000 2.310 189 D HA -0.111 4.529 4.640 -0.001 0.000 0.212 189 D C 1.162 177.462 176.300 0.001 0.000 0.965 189 D CA 1.041 55.037 54.000 -0.007 0.000 0.879 189 D CB 0.036 40.830 40.800 -0.010 0.000 0.921 189 D HN 0.473 nan 8.370 nan 0.000 0.510 190 E N -0.731 119.473 120.200 0.007 0.000 2.442 190 E HA 0.207 4.557 4.350 -0.001 0.000 0.195 190 E C 1.120 177.727 176.600 0.012 0.000 1.030 190 E CA 0.390 56.797 56.400 0.011 0.000 0.869 190 E CB 0.488 30.199 29.700 0.018 0.000 0.857 190 E HN 0.222 nan 8.360 nan 0.000 0.505 191 G N 1.167 109.974 108.800 0.013 0.000 2.131 191 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.201 191 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.201 191 G C 0.193 175.103 174.900 0.016 0.000 1.000 191 G CA -0.111 44.996 45.100 0.012 0.000 0.680 191 G HN 0.128 nan 8.290 nan 0.000 0.514 192 V N 0.969 120.899 119.914 0.026 0.000 2.540 192 V HA 0.254 4.374 4.120 -0.001 0.000 0.297 192 V C 1.819 177.929 176.094 0.026 0.000 1.024 192 V CA 1.433 63.751 62.300 0.030 0.000 1.105 192 V CB 1.169 33.023 31.823 0.052 0.000 0.938 192 V HN 0.414 nan 8.190 nan 0.000 0.482 193 T N 3.601 118.161 114.554 0.009 0.000 2.978 193 T HA 0.260 4.609 4.350 -0.001 0.000 0.262 193 T C 0.617 175.308 174.700 -0.015 0.000 1.063 193 T CA 1.135 63.235 62.100 0.001 0.000 1.140 193 T CB 0.177 69.042 68.868 -0.004 0.000 0.886 193 T HN 0.942 nan 8.240 nan 0.000 0.470 194 G N 0.259 109.032 108.800 -0.044 0.000 2.632 194 G HA2 0.517 4.476 3.960 -0.001 0.000 0.292 194 G HA3 0.517 4.476 3.960 -0.001 0.000 0.292 194 G C -1.694 173.092 174.900 -0.190 0.000 1.465 194 G CA -0.425 44.610 45.100 -0.108 0.000 0.824 194 G HN 0.353 nan 8.290 nan 0.000 0.509 195 V N -1.816 117.911 119.914 -0.312 0.000 2.962 195 V HA 0.743 4.862 4.120 -0.001 0.000 0.313 195 V C -1.002 174.795 176.094 -0.496 0.000 1.099 195 V CA -1.255 60.799 62.300 -0.409 0.000 0.971 195 V CB 2.056 33.516 31.823 -0.604 0.000 1.028 195 V HN 0.821 nan 8.190 nan 0.000 0.430 196 H N 3.731 122.727 119.070 -0.124 0.000 2.541 196 H HA 0.549 5.105 4.556 -0.000 0.000 0.316 196 H C -0.735 174.536 175.328 -0.095 0.000 1.043 196 H CA -0.338 55.714 56.048 0.007 0.000 1.232 196 H CB 1.809 31.539 29.762 -0.053 0.000 1.406 196 H HN 0.585 nan 8.280 nan 0.000 0.469 197 L N 5.056 126.332 121.223 0.089 0.000 2.265 197 L HA 0.383 4.723 4.340 -0.001 0.000 0.288 197 L C 0.165 177.060 176.870 0.042 0.000 1.058 197 L CA -0.026 54.815 54.840 0.002 0.000 0.809 197 L CB 0.579 42.654 42.059 0.027 0.000 1.179 197 L HN 0.439 nan 8.230 nan 0.000 0.429 198 M N 4.954 124.492 119.600 -0.102 0.000 2.393 198 M HA 0.424 4.904 4.480 -0.001 0.000 0.299 198 M C -2.621 173.715 176.300 0.060 0.000 1.103 198 M CA -1.842 53.441 55.300 -0.028 0.000 0.910 198 M CB 2.771 35.277 32.600 -0.158 0.000 1.659 198 M HN 0.180 nan 8.290 nan 0.000 0.445 199 P HA 0.123 nan 4.420 nan 0.000 0.276 199 P C -0.622 176.777 177.300 0.164 0.000 1.235 199 P CA -0.380 62.758 63.100 0.063 0.000 0.772 199 P CB 0.522 32.234 31.700 0.020 0.000 0.871 200 L N 4.395 125.689 121.223 0.118 0.000 2.865 200 L HA 0.363 4.703 4.340 -0.001 0.000 0.233 200 L C -0.494 176.394 176.870 0.031 0.000 1.320 200 L CA 0.461 55.345 54.840 0.073 0.000 1.225 200 L CB -1.047 41.015 42.059 0.005 0.000 1.542 200 L HN 0.340 nan 8.230 nan 0.000 0.432 201 M N -0.475 119.152 119.600 0.044 0.000 2.572 201 M HA 0.217 4.696 4.480 -0.001 0.000 0.299 201 M C 0.462 176.792 176.300 0.051 0.000 1.205 201 M CA -0.776 54.551 55.300 0.045 0.000 0.876 201 M CB 2.319 34.930 32.600 0.018 0.000 1.728 201 M HN 0.108 nan 8.290 nan 0.000 0.458 202 L N 2.567 123.824 121.223 0.056 0.000 1.989 202 L HA -0.036 4.304 4.340 -0.001 0.000 0.211 202 L C 0.427 177.316 176.870 0.031 0.000 1.071 202 L CA 1.782 56.653 54.840 0.053 0.000 0.749 202 L CB 0.096 42.166 42.059 0.019 0.000 0.890 202 L HN 0.593 nan 8.230 nan 0.000 0.431 203 V N -3.457 116.468 119.914 0.018 0.000 3.019 203 V HA 0.831 4.950 4.120 -0.001 0.000 0.317 203 V C -0.005 176.090 176.094 0.002 0.000 1.094 203 V CA -0.571 61.737 62.300 0.014 0.000 1.000 203 V CB 1.097 32.931 31.823 0.019 0.000 1.060 203 V HN 0.208 nan 8.190 nan 0.000 0.443 204 A N 1.783 124.592 122.820 -0.019 0.000 2.774 204 A HA 0.815 5.135 4.320 -0.001 0.000 0.326 204 A C 0.528 178.044 177.584 -0.114 0.000 1.478 204 A CA 0.270 52.272 52.037 -0.058 0.000 1.099 204 A CB -0.716 18.243 19.000 -0.068 0.000 1.148 204 A HN 1.641 nan 8.150 nan 0.000 0.519 205 G N 0.097 108.855 108.800 -0.069 0.000 2.641 205 G HA2 0.358 4.318 3.960 -0.001 0.000 0.239 205 G HA3 0.358 4.318 3.960 -0.001 0.000 0.239 205 G C 0.302 175.143 174.900 -0.099 0.000 1.402 205 G CA -0.152 44.923 45.100 -0.042 0.000 1.046 205 G HN 0.410 nan 8.290 nan 0.000 0.565 206 D N -0.688 119.698 120.400 -0.025 0.000 2.158 206 D HA -0.123 4.517 4.640 -0.001 0.000 0.197 206 D C 2.051 178.254 176.300 -0.162 0.000 0.995 206 D CA 1.021 54.965 54.000 -0.093 0.000 0.846 206 D CB -0.131 40.617 40.800 -0.086 0.000 0.941 206 D HN 0.333 nan 8.370 nan 0.000 0.456 207 H N 0.429 119.427 119.070 -0.120 0.000 2.352 207 H HA -0.041 4.515 4.556 -0.001 0.000 0.299 207 H C 2.074 177.289 175.328 -0.188 0.000 1.097 207 H CA 1.452 57.400 56.048 -0.166 0.000 1.311 207 H CB -0.198 29.419 29.762 -0.240 0.000 1.377 207 H HN 0.131 nan 8.280 nan 0.000 0.504 208 A N 0.534 123.322 122.820 -0.053 0.000 1.872 208 A HA -0.041 4.278 4.320 -0.001 0.000 0.214 208 A C 2.716 180.238 177.584 -0.104 0.000 1.187 208 A CA 0.962 52.938 52.037 -0.102 0.000 0.614 208 A CB -0.597 18.352 19.000 -0.084 0.000 0.826 208 A HN 0.252 nan 8.150 nan 0.000 0.442 209 I N 0.068 120.568 120.570 -0.117 0.000 2.163 209 I HA -0.271 3.899 4.170 -0.001 0.000 0.240 209 I C 2.285 178.354 176.117 -0.080 0.000 1.081 209 I CA 1.868 63.097 61.300 -0.118 0.000 1.353 209 I CB -0.479 37.419 38.000 -0.170 0.000 1.054 209 I HN 0.423 nan 8.210 nan 0.000 0.407 210 N N 0.168 118.826 118.700 -0.070 0.000 2.176 210 N HA -0.113 4.627 4.740 -0.001 0.000 0.187 210 N C 1.391 176.889 175.510 -0.020 0.000 1.043 210 N CA 0.988 54.015 53.050 -0.038 0.000 0.851 210 N CB 0.011 38.477 38.487 -0.034 0.000 1.018 210 N HN 0.201 nan 8.380 nan 0.000 0.436 211 D N 0.691 121.079 120.400 -0.019 0.000 2.178 211 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 211 D C 1.778 178.006 176.300 -0.120 0.000 0.980 211 D CA 0.942 54.934 54.000 -0.012 0.000 0.842 211 D CB 0.021 40.846 40.800 0.041 0.000 0.948 211 D HN 0.309 nan 8.370 nan 0.000 0.472 212 M N 0.102 119.587 119.600 -0.192 0.000 2.257 212 M HA 0.048 4.528 4.480 -0.001 0.000 0.260 212 M C 1.775 178.053 176.300 -0.036 0.000 1.102 212 M CA 1.146 56.304 55.300 -0.238 0.000 1.169 212 M CB 0.310 32.732 32.600 -0.296 0.000 1.323 212 M HN -0.053 nan 8.290 nan 0.000 0.447 213 A N -0.135 122.660 122.820 -0.042 0.000 2.220 213 A HA 0.180 4.499 4.320 -0.001 0.000 0.211 213 A C 1.232 178.809 177.584 -0.011 0.000 1.176 213 A CA 0.421 52.446 52.037 -0.020 0.000 0.834 213 A CB -0.452 18.518 19.000 -0.050 0.000 0.868 213 A HN 0.609 nan 8.150 nan 0.000 0.488 214 S N -0.092 115.605 115.700 -0.005 0.000 2.617 214 S HA 0.134 4.604 4.470 -0.001 0.000 0.255 214 S C 0.147 174.756 174.600 0.015 0.000 1.318 214 S CA 0.280 58.479 58.200 -0.003 0.000 0.978 214 S CB 0.407 63.605 63.200 -0.003 0.000 0.961 214 S HN 0.231 nan 8.310 nan 0.000 0.582 215 D N -0.029 120.376 120.400 0.009 0.000 2.349 215 D HA 0.179 4.819 4.640 -0.001 0.000 0.214 215 D C -0.078 176.236 176.300 0.022 0.000 1.063 215 D CA 0.125 54.133 54.000 0.014 0.000 0.847 215 D CB -0.372 40.429 40.800 0.002 0.000 0.933 215 D HN 0.672 nan 8.370 nan 0.000 0.513 216 D N -0.140 120.277 120.400 0.027 0.000 2.443 216 D HA 0.030 4.670 4.640 -0.001 0.000 0.239 216 D C 1.668 177.996 176.300 0.047 0.000 1.136 216 D CA 0.183 54.203 54.000 0.034 0.000 0.879 216 D CB 1.192 42.014 40.800 0.035 0.000 1.195 216 D HN 0.065 nan 8.370 nan 0.000 0.443 217 G N 2.555 111.380 108.800 0.042 0.000 2.498 217 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.219 217 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.219 217 G C 0.987 175.921 174.900 0.057 0.000 1.119 217 G CA 0.195 45.321 45.100 0.043 0.000 0.766 217 G HN 0.554 nan 8.290 nan 0.000 0.552 218 D N -0.023 120.420 120.400 0.072 0.000 2.349 218 D HA 0.085 4.725 4.640 -0.001 0.000 0.214 218 D C 1.430 177.828 176.300 0.163 0.000 1.063 218 D CA 0.103 54.163 54.000 0.099 0.000 0.847 218 D CB 0.447 41.302 40.800 0.091 0.000 0.933 218 D HN 0.377 nan 8.370 nan 0.000 0.513 219 S N -0.818 114.976 115.700 0.156 0.000 2.617 219 S HA 0.076 4.546 4.470 -0.001 0.000 0.269 219 S C 1.213 176.024 174.600 0.350 0.000 1.292 219 S CA -0.713 57.616 58.200 0.215 0.000 1.010 219 S CB 1.185 64.463 63.200 0.130 0.000 0.944 219 S HN 0.043 nan 8.310 nan 0.000 0.536 220 W N 1.957 123.314 121.300 0.095 0.000 2.338 220 W HA -0.036 4.623 4.660 -0.000 0.000 0.304 220 W C 2.489 179.153 176.519 0.241 0.000 1.212 220 W CA 1.241 58.688 57.345 0.171 0.000 1.264 220 W CB -0.838 28.742 29.460 0.199 0.000 1.142 220 W HN 0.960 nan 8.180 nan 0.000 0.512 221 K N -0.520 120.098 120.400 0.363 0.000 2.155 221 K HA -0.126 4.194 4.320 -0.001 0.000 0.203 221 K C 1.766 178.482 176.600 0.192 0.000 1.052 221 K CA 1.634 58.066 56.287 0.242 0.000 0.948 221 K CB -0.702 31.865 32.500 0.111 0.000 0.728 221 K HN -0.083 nan 8.250 nan 0.000 0.448 222 M N 1.054 120.745 119.600 0.152 0.000 2.159 222 M HA -0.052 4.428 4.480 -0.001 0.000 0.263 222 M C 2.128 178.485 176.300 0.095 0.000 1.063 222 M CA 1.644 57.005 55.300 0.102 0.000 1.110 222 M CB -0.718 31.926 32.600 0.074 0.000 1.374 222 M HN 0.215 nan 8.290 nan 0.000 0.411 223 R N -0.857 119.705 120.500 0.104 0.000 2.115 223 R HA -0.050 4.290 4.340 -0.001 0.000 0.226 223 R C 2.051 178.326 176.300 -0.041 0.000 1.100 223 R CA 1.051 57.150 56.100 -0.002 0.000 0.980 223 R CB -0.314 29.945 30.300 -0.068 0.000 0.875 223 R HN 0.191 nan 8.270 nan 0.000 0.445 224 F N 1.361 121.307 119.950 -0.007 0.000 2.146 224 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 224 F C 2.041 177.829 175.800 -0.020 0.000 1.096 224 F CA 1.198 59.184 58.000 -0.023 0.000 1.275 224 F CB -0.202 38.792 39.000 -0.010 0.000 1.008 224 F HN -0.007 nan 8.300 nan 0.000 0.480 225 N N 0.491 119.294 118.700 0.172 0.000 2.069 225 N HA -0.176 4.564 4.740 -0.001 0.000 0.191 225 N C 1.965 177.502 175.510 0.045 0.000 1.031 225 N CA 1.512 54.615 53.050 0.087 0.000 0.852 225 N CB -0.941 37.583 38.487 0.061 0.000 1.018 225 N HN 0.254 nan 8.380 nan 0.000 0.423 226 A N 0.461 123.296 122.820 0.026 0.000 2.070 226 A HA 0.111 4.431 4.320 -0.001 0.000 0.220 226 A C 1.990 179.564 177.584 -0.017 0.000 1.159 226 A CA 1.538 53.575 52.037 -0.000 0.000 0.656 226 A CB -0.474 18.520 19.000 -0.008 0.000 0.800 226 A HN 0.315 nan 8.150 nan 0.000 0.453 227 A N -1.546 121.257 122.820 -0.028 0.000 2.278 227 A HA 0.433 4.753 4.320 -0.001 0.000 0.212 227 A C 1.631 179.210 177.584 -0.007 0.000 1.213 227 A CA 0.980 52.990 52.037 -0.045 0.000 0.840 227 A CB -1.019 17.914 19.000 -0.112 0.000 0.866 227 A HN 1.817 nan 8.150 nan 0.000 0.489 228 G N -0.600 108.208 108.800 0.014 0.000 2.176 228 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.252 228 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.252 228 G C 0.006 174.931 174.900 0.041 0.000 1.024 228 G CA 0.456 45.568 45.100 0.021 0.000 0.755 228 G HN 0.584 nan 8.290 nan 0.000 0.507 229 I N 1.252 121.872 120.570 0.084 0.000 2.555 229 I HA 0.250 4.419 4.170 -0.001 0.000 0.275 229 I C -2.224 173.950 176.117 0.095 0.000 1.082 229 I CA -2.376 58.991 61.300 0.112 0.000 1.167 229 I CB 1.738 39.876 38.000 0.230 0.000 1.312 229 I HN -0.172 nan 8.210 nan 0.000 0.493 230 P HA -0.009 nan 4.420 nan 0.000 0.261 230 P C -0.544 176.719 177.300 -0.061 0.000 1.173 230 P CA 0.201 63.298 63.100 -0.005 0.000 0.760 230 P CB 0.603 32.288 31.700 -0.025 0.000 0.783 231 A N 3.081 125.870 122.820 -0.052 0.000 2.331 231 A HA 0.610 4.929 4.320 -0.001 0.000 0.320 231 A C -0.283 177.244 177.584 -0.096 0.000 1.138 231 A CA -0.329 51.637 52.037 -0.118 0.000 0.790 231 A CB 0.731 19.697 19.000 -0.058 0.000 1.206 231 A HN 0.390 nan 8.150 nan 0.000 0.470 232 T N 5.719 120.204 114.554 -0.114 0.000 2.788 232 T HA 0.560 4.910 4.350 -0.001 0.000 0.296 232 T C -2.773 171.904 174.700 -0.038 0.000 1.009 232 T CA -1.022 61.027 62.100 -0.086 0.000 0.949 232 T CB 1.207 70.070 68.868 -0.010 0.000 0.946 232 T HN 0.523 nan 8.240 nan 0.000 0.453 233 P HA 0.325 nan 4.420 nan 0.000 0.279 233 P C -1.243 175.936 177.300 -0.201 0.000 1.239 233 P CA -0.628 62.432 63.100 -0.066 0.000 0.789 233 P CB 0.798 32.456 31.700 -0.071 0.000 0.933 234 W N 2.980 124.262 121.300 -0.029 0.000 2.483 234 W HA 0.291 4.951 4.660 -0.001 0.000 0.291 234 W C -0.594 175.904 176.519 -0.036 0.000 0.997 234 W CA -0.481 56.846 57.345 -0.029 0.000 1.591 234 W CB 0.882 30.322 29.460 -0.035 0.000 1.434 234 W HN 0.108 nan 8.180 nan 0.000 0.420 235 L N 3.791 125.077 121.223 0.105 0.000 2.415 235 L HA 0.315 4.654 4.340 -0.001 0.000 0.269 235 L C -0.020 176.887 176.870 0.063 0.000 1.244 235 L CA 0.448 55.313 54.840 0.042 0.000 1.113 235 L CB -0.974 41.068 42.059 -0.029 0.000 1.352 235 L HN 0.125 nan 8.230 nan 0.000 0.433 236 S N 1.205 116.955 115.700 0.084 0.000 2.546 236 S HA 0.752 5.221 4.470 -0.001 0.000 0.272 236 S C 0.180 174.819 174.600 0.063 0.000 1.140 236 S CA -0.576 57.669 58.200 0.075 0.000 0.920 236 S CB 1.738 65.000 63.200 0.104 0.000 1.083 236 S HN 0.618 nan 8.310 nan 0.000 0.476 237 G N 0.588 109.415 108.800 0.046 0.000 2.562 237 G HA2 0.476 4.436 3.960 -0.001 0.000 0.275 237 G HA3 0.476 4.436 3.960 -0.001 0.000 0.275 237 G C 0.661 175.596 174.900 0.059 0.000 1.196 237 G CA -0.702 44.425 45.100 0.046 0.000 0.908 237 G HN 0.714 nan 8.290 nan 0.000 0.524 238 L N 0.839 122.099 121.223 0.063 0.000 2.362 238 L HA 0.014 4.354 4.340 -0.001 0.000 0.219 238 L C 2.827 179.741 176.870 0.073 0.000 1.134 238 L CA 0.873 55.750 54.840 0.062 0.000 0.807 238 L CB -0.181 41.909 42.059 0.051 0.000 0.927 238 L HN 0.706 nan 8.230 nan 0.000 0.447 239 G N -0.467 108.378 108.800 0.075 0.000 2.534 239 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.217 239 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.217 239 G C 1.330 176.263 174.900 0.054 0.000 1.128 239 G CA 0.082 45.226 45.100 0.074 0.000 0.784 239 G HN 0.414 nan 8.290 nan 0.000 0.542 240 E N 0.013 120.241 120.200 0.046 0.000 2.427 240 E HA -0.029 4.320 4.350 -0.001 0.000 0.196 240 E C 0.584 177.204 176.600 0.032 0.000 1.028 240 E CA -0.217 56.206 56.400 0.039 0.000 0.864 240 E CB 0.147 29.872 29.700 0.042 0.000 0.813 240 E HN 0.239 nan 8.360 nan 0.000 0.514 241 N N 1.163 119.883 118.700 0.032 0.000 2.420 241 N HA 0.044 4.783 4.740 -0.001 0.000 0.249 241 N C -1.988 173.531 175.510 0.015 0.000 1.033 241 N CA -2.171 50.889 53.050 0.017 0.000 0.944 241 N CB 1.239 39.733 38.487 0.011 0.000 1.113 241 N HN -0.208 nan 8.380 nan 0.000 0.502 242 P HA -0.073 nan 4.420 nan 0.000 0.219 242 P C 0.738 178.036 177.300 -0.004 0.000 1.146 242 P CA 0.886 63.991 63.100 0.008 0.000 0.808 242 P CB 0.203 31.905 31.700 0.003 0.000 0.779 243 A N -0.993 121.816 122.820 -0.019 0.000 2.014 243 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 243 A C 2.162 179.702 177.584 -0.073 0.000 1.163 243 A CA 1.007 53.020 52.037 -0.041 0.000 0.652 243 A CB -1.363 17.613 19.000 -0.041 0.000 0.808 243 A HN 0.128 nan 8.150 nan 0.000 0.449 244 I N -0.854 119.680 120.570 -0.061 0.000 2.333 244 I HA -0.140 4.030 4.170 -0.001 0.000 0.246 244 I C 2.579 178.676 176.117 -0.034 0.000 1.106 244 I CA 0.754 61.991 61.300 -0.105 0.000 1.411 244 I CB -0.164 37.798 38.000 -0.062 0.000 1.082 244 I HN 0.204 nan 8.210 nan 0.000 0.420 245 R N 0.555 121.100 120.500 0.075 0.000 2.105 245 R HA -0.165 4.175 4.340 -0.001 0.000 0.239 245 R C 2.320 178.676 176.300 0.093 0.000 1.135 245 R CA 1.514 57.706 56.100 0.154 0.000 0.967 245 R CB -0.605 29.751 30.300 0.093 0.000 0.861 245 R HN 0.371 nan 8.270 nan 0.000 0.442 246 A N 1.014 123.841 122.820 0.011 0.000 1.930 246 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 246 A C 2.172 179.714 177.584 -0.070 0.000 1.175 246 A CA 1.137 53.167 52.037 -0.012 0.000 0.627 246 A CB -0.354 18.631 19.000 -0.025 0.000 0.815 246 A HN 0.182 nan 8.150 nan 0.000 0.443 247 M N -1.825 117.659 119.600 -0.194 0.000 2.117 247 M HA -0.113 4.367 4.480 -0.001 0.000 0.262 247 M C 1.918 177.916 176.300 -0.504 0.000 1.065 247 M CA 1.478 56.538 55.300 -0.401 0.000 1.114 247 M CB -0.455 31.796 32.600 -0.581 0.000 1.361 247 M HN 0.460 nan 8.290 nan 0.000 0.408 248 F N -0.127 119.678 119.950 -0.241 0.000 2.095 248 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 248 F C 2.398 178.176 175.800 -0.037 0.000 1.104 248 F CA 1.257 59.162 58.000 -0.158 0.000 1.232 248 F CB -1.223 37.724 39.000 -0.090 0.000 0.987 248 F HN -0.145 nan 8.300 nan 0.000 0.475 249 V N -0.071 119.950 119.914 0.179 0.000 2.287 249 V HA -0.332 3.788 4.120 -0.001 0.000 0.248 249 V C 2.602 178.836 176.094 0.233 0.000 1.053 249 V CA 1.852 64.272 62.300 0.200 0.000 1.027 249 V CB -1.395 30.516 31.823 0.146 0.000 0.646 249 V HN 0.367 nan 8.190 nan 0.000 0.447 250 A N -1.284 121.615 122.820 0.131 0.000 1.940 250 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 250 A C 2.029 179.770 177.584 0.261 0.000 1.176 250 A CA 2.068 54.201 52.037 0.160 0.000 0.631 250 A CB -0.890 18.161 19.000 0.085 0.000 0.814 250 A HN 0.752 nan 8.150 nan 0.000 0.446 251 H N -1.713 117.387 119.070 0.051 0.000 2.389 251 H HA -0.081 4.474 4.556 -0.001 0.000 0.299 251 H C 2.101 177.453 175.328 0.040 0.000 1.081 251 H CA 1.097 57.164 56.048 0.032 0.000 1.345 251 H CB 0.011 29.781 29.762 0.013 0.000 1.393 251 H HN 0.453 nan 8.280 nan 0.000 0.520 252 L N 0.679 122.009 121.223 0.179 0.000 2.017 252 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 252 L C 2.100 178.894 176.870 -0.125 0.000 1.073 252 L CA 1.790 56.633 54.840 0.004 0.000 0.745 252 L CB -0.670 41.351 42.059 -0.063 0.000 0.894 252 L HN 0.331 nan 8.230 nan 0.000 0.432 253 H N -0.815 118.302 119.070 0.077 0.000 2.462 253 H HA -0.047 4.509 4.556 -0.001 0.000 0.292 253 H C 2.099 177.454 175.328 0.045 0.000 1.049 253 H CA 1.419 57.500 56.048 0.054 0.000 1.334 253 H CB 0.145 29.935 29.762 0.046 0.000 1.404 253 H HN 0.583 nan 8.280 nan 0.000 0.544 254 Q N 0.496 120.373 119.800 0.127 0.000 2.084 254 Q HA -0.077 4.262 4.340 -0.001 0.000 0.202 254 Q C 2.583 178.600 176.000 0.027 0.000 0.978 254 Q CA 1.229 57.069 55.803 0.063 0.000 0.844 254 Q CB -0.031 28.720 28.738 0.021 0.000 0.898 254 Q HN 0.369 nan 8.270 nan 0.000 0.426 255 A N 0.945 123.771 122.820 0.011 0.000 1.898 255 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 255 A C 2.082 179.663 177.584 -0.005 0.000 1.181 255 A CA 0.994 53.031 52.037 -0.001 0.000 0.620 255 A CB -0.660 18.340 19.000 0.001 0.000 0.819 255 A HN 0.284 nan 8.150 nan 0.000 0.442 256 L N -0.197 121.012 121.223 -0.024 0.000 2.083 256 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 256 L C 2.013 178.896 176.870 0.022 0.000 1.083 256 L CA 1.176 56.006 54.840 -0.017 0.000 0.752 256 L CB -0.496 41.531 42.059 -0.054 0.000 0.899 256 L HN 0.403 nan 8.230 nan 0.000 0.433 257 N N -0.627 118.098 118.700 0.042 0.000 2.409 257 N HA 0.004 4.744 4.740 -0.001 0.000 0.179 257 N C 0.974 176.502 175.510 0.030 0.000 1.032 257 N CA 0.422 53.500 53.050 0.046 0.000 0.898 257 N CB -0.012 38.511 38.487 0.061 0.000 0.971 257 N HN 0.247 nan 8.380 nan 0.000 0.441 258 M N 0.000 119.613 119.600 0.021 0.000 2.572 258 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 258 M CA 0.000 55.309 55.300 0.015 0.000 0.988 258 M CB 0.000 32.605 32.600 0.008 0.000 1.302 258 M HN 0.000 nan 8.290 nan 0.000 0.411