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 1qfj_1_B DATA FIRST_RESID 1 DATA SEQUENCE TTLSCKVTSV EAITDTVYRV RIVPDAAFSF RAGQYLMVVM DERDKRPFSM DATA SEQUENCE ASTPDEKGFI ELHIGXXXXX XYAKAVMDRI LKDHQIVVDI PHGEAWLRDD DATA SEQUENCE EERPMILIAG GTGFSYARSI LLTALARNPN RDITIYWGGR EEQHLYDLCE DATA SEQUENCE LEALSLKHPG LQVVPVVEQP EAGWRGRTGT VLTAVLQDHG TLAEHDIYIA DATA SEQUENCE GRFEMAKIAR DLFCSERNAR EDRLFGDAFA FI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.723 174.700 0.038 0.000 1.109 1 T CA 0.000 62.111 62.100 0.019 0.000 1.349 1 T CB 0.000 68.881 68.868 0.022 0.000 0.612 2 T N 5.051 119.633 114.554 0.047 0.000 2.856 2 T HA 0.572 4.922 4.350 -0.000 0.000 0.292 2 T C 1.121 175.848 174.700 0.046 0.000 0.980 2 T CA -0.642 61.489 62.100 0.051 0.000 1.091 2 T CB 1.133 70.030 68.868 0.049 0.000 0.936 2 T HN 0.571 nan 8.240 nan 0.000 0.503 3 L N 1.402 122.650 121.223 0.043 0.000 2.638 3 L HA 0.382 4.721 4.340 -0.000 0.000 0.195 3 L C 0.552 177.442 176.870 0.034 0.000 1.065 3 L CA -0.192 54.673 54.840 0.042 0.000 0.859 3 L CB 0.297 42.384 42.059 0.047 0.000 1.269 3 L HN 0.777 nan 8.230 nan 0.000 0.484 4 S N -0.413 115.302 115.700 0.025 0.000 3.225 4 S HA -0.100 4.370 4.470 -0.000 0.000 0.812 4 S C -0.801 173.810 174.600 0.017 0.000 0.610 4 S CA -0.512 57.701 58.200 0.021 0.000 1.518 4 S CB -1.028 62.187 63.200 0.024 0.000 1.023 4 S HN 0.337 nan 8.310 nan 0.000 0.891 5 C N 5.749 125.054 119.300 0.008 0.000 2.498 5 C HA 0.657 5.117 4.460 -0.000 0.000 0.316 5 C C 0.342 175.336 174.990 0.006 0.000 1.209 5 C CA -0.917 58.102 59.018 0.000 0.000 1.518 5 C CB 1.506 29.231 27.740 -0.025 0.000 2.147 5 C HN 0.895 nan 8.230 nan 0.000 0.483 6 K N 1.811 122.219 120.400 0.014 0.000 2.276 6 K HA 0.499 4.819 4.320 -0.000 0.000 0.283 6 K C -0.802 175.806 176.600 0.012 0.000 1.044 6 K CA -0.209 56.090 56.287 0.020 0.000 0.944 6 K CB 0.711 33.225 32.500 0.023 0.000 1.012 6 K HN 0.584 nan 8.250 nan 0.000 0.472 7 V N 4.985 124.911 119.914 0.021 0.000 2.353 7 V HA 0.029 4.149 4.120 -0.000 0.000 0.264 7 V C 1.297 177.393 176.094 0.004 0.000 1.049 7 V CA -0.234 62.072 62.300 0.010 0.000 0.896 7 V CB 0.592 32.427 31.823 0.020 0.000 1.025 7 V HN 1.056 nan 8.190 nan 0.000 0.475 8 T N 0.320 114.861 114.554 -0.022 0.000 3.054 8 T HA 0.118 4.468 4.350 -0.000 0.000 0.259 8 T C 0.623 175.287 174.700 -0.060 0.000 1.092 8 T CA 0.244 62.320 62.100 -0.040 0.000 1.121 8 T CB 0.211 69.054 68.868 -0.042 0.000 0.912 8 T HN 0.547 nan 8.240 nan 0.000 0.489 9 S N 0.366 116.024 115.700 -0.070 0.000 2.546 9 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 9 S C -1.290 173.285 174.600 -0.041 0.000 1.140 9 S CA -0.887 57.273 58.200 -0.067 0.000 0.920 9 S CB 2.455 65.591 63.200 -0.107 0.000 1.083 9 S HN 0.209 nan 8.310 nan 0.000 0.476 10 V N 2.073 121.980 119.914 -0.012 0.000 2.488 10 V HA 0.578 4.698 4.120 -0.000 0.000 0.293 10 V C -0.547 175.579 176.094 0.054 0.000 1.027 10 V CA -0.378 61.928 62.300 0.011 0.000 0.862 10 V CB 1.397 33.215 31.823 -0.009 0.000 1.008 10 V HN 0.935 nan 8.190 nan 0.000 0.428 11 E N 2.339 122.592 120.200 0.088 0.000 2.308 11 E HA 0.731 5.081 4.350 -0.000 0.000 0.275 11 E C -0.591 176.040 176.600 0.052 0.000 0.890 11 E CA -0.746 55.694 56.400 0.065 0.000 0.754 11 E CB 2.510 32.205 29.700 -0.009 0.000 1.207 11 E HN 0.857 nan 8.360 nan 0.000 0.426 12 A N 3.727 126.519 122.820 -0.046 0.000 2.401 12 A HA 0.313 4.633 4.320 -0.000 0.000 0.259 12 A C 0.642 178.043 177.584 -0.305 0.000 1.103 12 A CA -0.042 51.755 52.037 -0.401 0.000 0.789 12 A CB 0.079 18.798 19.000 -0.469 0.000 1.035 12 A HN 0.713 nan 8.150 nan 0.000 0.491 13 I N 0.775 121.105 120.570 -0.400 0.000 2.810 13 I HA 0.060 4.230 4.170 -0.000 0.000 0.262 13 I C 1.188 177.135 176.117 -0.283 0.000 1.131 13 I CA 0.746 61.843 61.300 -0.340 0.000 1.453 13 I CB -0.029 37.639 38.000 -0.552 0.000 1.161 13 I HN 0.600 nan 8.210 nan 0.000 0.444 14 T N -0.891 113.460 114.554 -0.340 0.000 2.693 14 T HA 0.194 4.544 4.350 -0.000 0.000 0.278 14 T C 0.021 174.583 174.700 -0.230 0.000 0.994 14 T CA -0.509 61.467 62.100 -0.207 0.000 1.033 14 T CB 1.753 70.532 68.868 -0.148 0.000 1.342 14 T HN -0.088 nan 8.240 nan 0.000 0.538 15 D N 0.883 121.202 120.400 -0.134 0.000 2.269 15 D HA 0.011 4.651 4.640 -0.000 0.000 0.208 15 D C 1.825 178.046 176.300 -0.131 0.000 0.963 15 D CA 1.273 55.201 54.000 -0.119 0.000 0.864 15 D CB 0.074 40.845 40.800 -0.048 0.000 0.936 15 D HN 0.646 nan 8.370 nan 0.000 0.505 16 T N -3.320 111.159 114.554 -0.125 0.000 3.004 16 T HA 0.274 4.624 4.350 -0.000 0.000 0.266 16 T C 0.423 175.073 174.700 -0.083 0.000 0.986 16 T CA -0.314 61.750 62.100 -0.060 0.000 0.902 16 T CB 0.487 69.353 68.868 -0.003 0.000 1.118 16 T HN -0.227 nan 8.240 nan 0.000 0.522 17 V N 1.853 121.623 119.914 -0.240 0.000 2.495 17 V HA 0.588 4.708 4.120 -0.000 0.000 0.298 17 V C -1.372 174.462 176.094 -0.432 0.000 1.031 17 V CA -1.131 61.038 62.300 -0.220 0.000 0.871 17 V CB 1.207 32.877 31.823 -0.256 0.000 0.988 17 V HN 0.367 nan 8.190 nan 0.000 0.432 18 Y N 2.662 122.871 120.300 -0.152 0.000 2.409 18 Y HA 0.577 5.127 4.550 -0.000 0.000 0.343 18 Y C 0.347 176.141 175.900 -0.178 0.000 0.973 18 Y CA -0.722 57.283 58.100 -0.159 0.000 1.064 18 Y CB 1.696 40.087 38.460 -0.115 0.000 1.207 18 Y HN 0.497 nan 8.280 nan 0.000 0.452 19 R N 2.526 122.990 120.500 -0.059 0.000 2.221 19 R HA 0.672 5.012 4.340 -0.000 0.000 0.327 19 R C -1.857 174.451 176.300 0.013 0.000 1.033 19 R CA -0.340 55.717 56.100 -0.073 0.000 0.887 19 R CB 0.549 30.765 30.300 -0.139 0.000 1.057 19 R HN 0.578 nan 8.270 nan 0.000 0.455 20 V N 5.934 125.865 119.914 0.028 0.000 2.483 20 V HA 0.458 4.578 4.120 -0.000 0.000 0.297 20 V C -0.294 175.785 176.094 -0.026 0.000 1.027 20 V CA -0.821 61.467 62.300 -0.020 0.000 0.855 20 V CB 1.814 33.598 31.823 -0.065 0.000 0.995 20 V HN 0.787 nan 8.190 nan 0.000 0.424 21 R N 5.298 125.754 120.500 -0.074 0.000 2.445 21 R HA 0.757 5.097 4.340 -0.000 0.000 0.308 21 R C -0.808 175.454 176.300 -0.064 0.000 0.961 21 R CA -0.574 55.459 56.100 -0.111 0.000 0.862 21 R CB 2.333 32.420 30.300 -0.355 0.000 1.144 21 R HN 0.830 nan 8.270 nan 0.000 0.447 22 I N -1.531 119.032 120.570 -0.012 0.000 2.785 22 I HA 0.607 4.777 4.170 -0.000 0.000 0.302 22 I C -0.770 175.358 176.117 0.018 0.000 1.069 22 I CA -1.290 60.002 61.300 -0.013 0.000 1.045 22 I CB 2.393 40.369 38.000 -0.040 0.000 1.236 22 I HN 0.145 nan 8.210 nan 0.000 0.429 23 V N 4.329 124.254 119.914 0.019 0.000 2.350 23 V HA 0.413 4.533 4.120 -0.000 0.000 0.285 23 V C -2.312 173.792 176.094 0.017 0.000 1.014 23 V CA -1.649 60.678 62.300 0.044 0.000 0.831 23 V CB 1.198 33.073 31.823 0.086 0.000 1.000 23 V HN 0.660 nan 8.190 nan 0.000 0.433 24 P HA 0.188 nan 4.420 nan 0.000 0.268 24 P C -0.021 177.329 177.300 0.082 0.000 1.205 24 P CA 0.003 63.111 63.100 0.014 0.000 0.771 24 P CB 0.934 32.636 31.700 0.004 0.000 0.858 25 D N 0.676 121.116 120.400 0.066 0.000 2.277 25 D HA 0.077 4.717 4.640 -0.000 0.000 0.208 25 D C 0.867 177.215 176.300 0.081 0.000 0.962 25 D CA 0.946 54.986 54.000 0.067 0.000 0.865 25 D CB 0.106 40.934 40.800 0.046 0.000 0.939 25 D HN 0.404 nan 8.370 nan 0.000 0.510 26 A N -0.042 122.838 122.820 0.099 0.000 2.344 26 A HA 0.793 5.113 4.320 -0.000 0.000 0.307 26 A C -0.379 177.300 177.584 0.158 0.000 1.151 26 A CA -0.535 51.562 52.037 0.099 0.000 0.842 26 A CB 0.931 19.976 19.000 0.074 0.000 1.350 26 A HN 0.093 nan 8.150 nan 0.000 0.459 27 A N -0.080 122.801 122.820 0.100 0.000 2.511 27 A HA 0.534 4.854 4.320 -0.000 0.000 0.242 27 A C -0.191 177.472 177.584 0.132 0.000 1.069 27 A CA 0.252 52.327 52.037 0.062 0.000 0.763 27 A CB -0.748 18.231 19.000 -0.034 0.000 1.001 27 A HN 1.626 nan 8.150 nan 0.000 0.498 28 F N 0.579 120.544 119.950 0.025 0.000 2.611 28 F HA 0.857 5.384 4.527 -0.000 0.000 0.324 28 F C -0.178 175.650 175.800 0.047 0.000 1.061 28 F CA -0.798 57.230 58.000 0.046 0.000 0.954 28 F CB 1.626 40.675 39.000 0.082 0.000 1.301 28 F HN 0.569 nan 8.300 nan 0.000 0.482 29 S N 2.043 117.864 115.700 0.201 0.000 2.543 29 S HA 0.810 5.280 4.470 -0.000 0.000 0.271 29 S C -1.569 173.174 174.600 0.239 0.000 1.148 29 S CA -0.569 57.665 58.200 0.057 0.000 0.914 29 S CB 0.950 64.092 63.200 -0.097 0.000 1.096 29 S HN 1.265 nan 8.310 nan 0.000 0.471 30 F N 1.226 121.174 119.950 -0.004 0.000 2.741 30 F HA 0.734 5.261 4.527 -0.000 0.000 0.313 30 F C -1.049 174.704 175.800 -0.078 0.000 1.153 30 F CA -1.187 56.797 58.000 -0.027 0.000 0.931 30 F CB 0.913 39.939 39.000 0.043 0.000 1.335 30 F HN 0.489 nan 8.300 nan 0.000 0.460 31 R N 1.379 121.901 120.500 0.036 0.000 2.532 31 R HA 0.713 5.053 4.340 -0.000 0.000 0.295 31 R C -0.565 175.843 176.300 0.181 0.000 0.968 31 R CA -0.803 55.239 56.100 -0.097 0.000 0.916 31 R CB 1.906 32.038 30.300 -0.280 0.000 1.124 31 R HN 1.005 nan 8.270 nan 0.000 0.463 32 A N 0.971 123.824 122.820 0.054 0.000 2.545 32 A HA 0.357 4.677 4.320 -0.000 0.000 0.253 32 A C 1.208 178.870 177.584 0.130 0.000 1.074 32 A CA 1.184 53.289 52.037 0.114 0.000 0.760 32 A CB -0.464 18.503 19.000 -0.055 0.000 1.005 32 A HN 0.974 nan 8.150 nan 0.000 0.506 33 G N 1.500 110.391 108.800 0.151 0.000 2.211 33 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.201 33 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.201 33 G C 0.244 175.460 174.900 0.527 0.000 0.997 33 G CA 0.229 45.432 45.100 0.172 0.000 0.652 33 G HN 0.842 nan 8.290 nan 0.000 0.500 34 Q N -0.296 119.772 119.800 0.445 0.000 2.256 34 Q HA 0.621 4.961 4.340 -0.000 0.000 0.232 34 Q C -0.014 176.186 176.000 0.333 0.000 0.965 34 Q CA -0.578 55.463 55.803 0.396 0.000 0.908 34 Q CB 0.869 29.798 28.738 0.319 0.000 1.209 34 Q HN 0.655 nan 8.270 nan 0.000 0.489 35 Y N -1.263 119.162 120.300 0.208 0.000 2.630 35 Y HA 0.706 5.256 4.550 -0.000 0.000 0.337 35 Y C -1.101 174.893 175.900 0.156 0.000 1.051 35 Y CA -1.555 56.636 58.100 0.153 0.000 1.121 35 Y CB 0.515 39.081 38.460 0.176 0.000 1.299 35 Y HN 0.426 nan 8.280 nan 0.000 0.498 36 L N -0.104 121.298 121.223 0.298 0.000 2.286 36 L HA 0.747 5.087 4.340 -0.000 0.000 0.265 36 L C -0.791 176.298 176.870 0.365 0.000 1.012 36 L CA -1.563 53.424 54.840 0.245 0.000 0.818 36 L CB 1.429 43.548 42.059 0.100 0.000 1.337 36 L HN 0.558 nan 8.230 nan 0.000 0.438 37 M N 1.554 121.331 119.600 0.295 0.000 2.227 37 M HA 0.415 4.894 4.480 -0.000 0.000 0.335 37 M C -0.846 175.563 176.300 0.182 0.000 1.053 37 M CA -0.572 54.855 55.300 0.211 0.000 0.973 37 M CB 1.630 34.311 32.600 0.135 0.000 1.623 37 M HN 0.423 nan 8.290 nan 0.000 0.434 38 V N 4.662 124.701 119.914 0.209 0.000 2.387 38 V HA 0.111 4.231 4.120 -0.000 0.000 0.260 38 V C 0.310 176.465 176.094 0.103 0.000 1.054 38 V CA -0.475 61.934 62.300 0.181 0.000 0.967 38 V CB 0.709 32.698 31.823 0.276 0.000 1.036 38 V HN 0.573 nan 8.190 nan 0.000 0.481 39 V N 7.886 127.843 119.914 0.073 0.000 2.364 39 V HA 0.049 4.169 4.120 -0.000 0.000 0.252 39 V C 1.330 177.439 176.094 0.025 0.000 1.075 39 V CA 0.136 62.463 62.300 0.045 0.000 1.033 39 V CB 0.569 32.418 31.823 0.044 0.000 1.116 39 V HN 0.789 nan 8.190 nan 0.000 0.488 40 M N 1.647 121.254 119.600 0.011 0.000 2.236 40 M HA 0.154 4.634 4.480 -0.000 0.000 0.266 40 M C 0.469 176.761 176.300 -0.013 0.000 1.070 40 M CA 1.197 56.491 55.300 -0.011 0.000 1.137 40 M CB -0.419 32.160 32.600 -0.035 0.000 1.378 40 M HN 0.567 nan 8.290 nan 0.000 0.426 41 D N -1.666 118.730 120.400 -0.007 0.000 2.825 41 D HA 0.184 4.824 4.640 -0.000 0.000 0.327 41 D C 0.098 176.401 176.300 0.005 0.000 1.277 41 D CA -0.448 53.549 54.000 -0.005 0.000 0.950 41 D CB 1.081 41.874 40.800 -0.011 0.000 1.438 41 D HN -0.077 nan 8.370 nan 0.000 0.526 42 E N -0.450 119.754 120.200 0.006 0.000 2.285 42 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 42 E C 1.383 177.989 176.600 0.011 0.000 0.997 42 E CA 0.657 57.064 56.400 0.012 0.000 0.845 42 E CB 0.390 30.097 29.700 0.011 0.000 0.782 42 E HN 0.187 nan 8.360 nan 0.000 0.491 43 R N 0.771 121.274 120.500 0.005 0.000 2.087 43 R HA 0.016 4.356 4.340 -0.000 0.000 0.216 43 R C 0.429 176.731 176.300 0.003 0.000 1.114 43 R CA 0.521 56.624 56.100 0.005 0.000 1.002 43 R CB -0.526 29.777 30.300 0.004 0.000 0.903 43 R HN 0.071 nan 8.270 nan 0.000 0.445 44 D N 2.194 122.591 120.400 -0.006 0.000 2.414 44 D HA 0.159 4.799 4.640 -0.000 0.000 0.232 44 D C -0.672 175.620 176.300 -0.012 0.000 1.070 44 D CA -0.548 53.444 54.000 -0.013 0.000 0.839 44 D CB 1.226 42.009 40.800 -0.028 0.000 1.079 44 D HN -0.225 nan 8.370 nan 0.000 0.521 45 K N 3.372 123.768 120.400 -0.006 0.000 2.316 45 K HA 0.395 4.715 4.320 -0.000 0.000 0.267 45 K C -0.155 176.430 176.600 -0.025 0.000 1.025 45 K CA -0.627 55.662 56.287 0.004 0.000 0.896 45 K CB 1.783 34.289 32.500 0.011 0.000 1.124 45 K HN 0.345 nan 8.250 nan 0.000 0.451 46 R N 3.129 123.609 120.500 -0.034 0.000 2.255 46 R HA 0.270 4.610 4.340 -0.000 0.000 0.326 46 R C -2.291 173.843 176.300 -0.277 0.000 0.986 46 R CA -1.728 54.272 56.100 -0.168 0.000 0.847 46 R CB 0.943 31.152 30.300 -0.152 0.000 1.111 46 R HN 0.369 nan 8.270 nan 0.000 0.452 47 P HA 0.165 nan 4.420 nan 0.000 0.280 47 P C -1.048 175.906 177.300 -0.577 0.000 1.244 47 P CA -0.046 62.902 63.100 -0.253 0.000 0.784 47 P CB 0.690 32.204 31.700 -0.310 0.000 0.913 48 F N -0.349 119.672 119.950 0.119 0.000 2.588 48 F HA 0.198 4.724 4.527 -0.000 0.000 0.318 48 F C 0.431 176.317 175.800 0.144 0.000 1.155 48 F CA -0.525 57.529 58.000 0.090 0.000 0.967 48 F CB 1.664 40.708 39.000 0.072 0.000 1.236 48 F HN 0.083 nan 8.300 nan 0.000 0.455 49 S N 3.051 118.929 115.700 0.297 0.000 2.549 49 S HA 0.338 4.808 4.470 -0.000 0.000 0.279 49 S C 0.075 174.757 174.600 0.137 0.000 1.321 49 S CA -0.480 57.876 58.200 0.260 0.000 1.054 49 S CB 0.352 63.706 63.200 0.257 0.000 0.899 49 S HN 0.411 nan 8.310 nan 0.000 0.497 50 M N 3.097 122.713 119.600 0.027 0.000 2.246 50 M HA 0.166 4.646 4.480 -0.000 0.000 0.350 50 M C 1.048 177.311 176.300 -0.062 0.000 1.406 50 M CA 0.067 55.286 55.300 -0.134 0.000 1.089 50 M CB 0.397 32.675 32.600 -0.536 0.000 1.782 50 M HN 0.786 nan 8.290 nan 0.000 0.457 51 A N 1.856 124.617 122.820 -0.098 0.000 2.147 51 A HA 0.179 4.499 4.320 -0.000 0.000 0.211 51 A C 0.952 178.480 177.584 -0.093 0.000 1.160 51 A CA 0.507 52.417 52.037 -0.211 0.000 0.781 51 A CB -0.222 18.484 19.000 -0.491 0.000 0.842 51 A HN 0.774 nan 8.150 nan 0.000 0.475 52 S N -0.993 114.736 115.700 0.047 0.000 2.693 52 S HA 0.531 5.001 4.470 -0.000 0.000 0.276 52 S C 0.077 174.801 174.600 0.206 0.000 1.192 52 S CA -0.367 57.913 58.200 0.134 0.000 0.994 52 S CB 0.892 64.210 63.200 0.197 0.000 1.012 52 S HN 0.110 nan 8.310 nan 0.000 0.550 53 T N 3.056 117.681 114.554 0.119 0.000 2.913 53 T HA 0.392 4.742 4.350 -0.000 0.000 0.287 53 T C -1.550 173.138 174.700 -0.019 0.000 1.008 53 T CA -1.448 60.680 62.100 0.046 0.000 1.067 53 T CB 1.167 70.005 68.868 -0.049 0.000 0.996 53 T HN 0.550 nan 8.240 nan 0.000 0.513 54 P HA -0.056 nan 4.420 nan 0.000 0.222 54 P C 0.699 177.773 177.300 -0.377 0.000 1.147 54 P CA 0.903 63.515 63.100 -0.815 0.000 0.790 54 P CB 0.212 31.268 31.700 -1.073 0.000 0.780 55 D N 0.035 120.284 120.400 -0.251 0.000 2.178 55 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 55 D C 0.862 177.071 176.300 -0.152 0.000 0.980 55 D CA 1.131 55.022 54.000 -0.181 0.000 0.842 55 D CB -0.602 40.117 40.800 -0.135 0.000 0.948 55 D HN 0.240 nan 8.370 nan 0.000 0.472 56 E N 0.960 121.075 120.200 -0.142 0.000 1.944 56 E HA 0.046 4.396 4.350 -0.000 0.000 0.272 56 E C 0.332 176.858 176.600 -0.124 0.000 1.195 56 E CA 0.016 56.295 56.400 -0.201 0.000 0.926 56 E CB 0.540 30.026 29.700 -0.356 0.000 1.051 56 E HN -0.224 nan 8.360 nan 0.000 0.404 57 K N 2.091 122.430 120.400 -0.101 0.000 2.426 57 K HA 0.200 4.520 4.320 -0.000 0.000 0.193 57 K C 1.471 178.137 176.600 0.110 0.000 1.028 57 K CA 0.713 56.988 56.287 -0.021 0.000 1.047 57 K CB 0.413 32.833 32.500 -0.133 0.000 0.821 57 K HN 0.523 nan 8.250 nan 0.000 0.513 58 G N 0.099 108.900 108.800 0.001 0.000 2.813 58 G HA2 0.160 4.120 3.960 -0.000 0.000 0.209 58 G HA3 0.160 4.120 3.960 -0.000 0.000 0.209 58 G C 0.009 175.065 174.900 0.261 0.000 1.150 58 G CA 0.226 45.394 45.100 0.113 0.000 0.785 58 G HN 0.275 nan 8.290 nan 0.000 0.535 59 F N -2.530 117.534 119.950 0.190 0.000 2.952 59 F HA 0.572 5.099 4.527 -0.000 0.000 0.329 59 F C -1.899 173.917 175.800 0.027 0.000 1.137 59 F CA -2.323 55.716 58.000 0.066 0.000 0.889 59 F CB 0.695 39.722 39.000 0.045 0.000 1.335 59 F HN -0.172 nan 8.300 nan 0.000 0.449 60 I N 1.547 122.255 120.570 0.230 0.000 2.465 60 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 60 I C -0.908 175.352 176.117 0.239 0.000 1.014 60 I CA -0.582 60.773 61.300 0.091 0.000 1.093 60 I CB 2.010 39.871 38.000 -0.233 0.000 1.267 60 I HN 0.748 nan 8.210 nan 0.000 0.431 61 E N 6.944 127.294 120.200 0.250 0.000 2.195 61 E HA 0.710 5.060 4.350 -0.000 0.000 0.271 61 E C -1.682 174.974 176.600 0.093 0.000 0.923 61 E CA -0.594 55.930 56.400 0.207 0.000 0.790 61 E CB 1.630 31.520 29.700 0.316 0.000 1.155 61 E HN 0.468 nan 8.360 nan 0.000 0.402 62 L N 3.235 124.519 121.223 0.101 0.000 2.370 62 L HA 0.467 4.807 4.340 -0.000 0.000 0.266 62 L C -0.666 176.351 176.870 0.245 0.000 1.002 62 L CA -0.870 54.014 54.840 0.074 0.000 0.818 62 L CB 2.173 44.196 42.059 -0.060 0.000 1.325 62 L HN 0.609 nan 8.230 nan 0.000 0.418 63 H N 3.356 122.459 119.070 0.055 0.000 2.718 63 H HA 0.487 5.043 4.556 -0.000 0.000 0.295 63 H C -0.808 174.559 175.328 0.066 0.000 1.051 63 H CA -0.607 55.496 56.048 0.093 0.000 1.260 63 H CB 1.384 31.287 29.762 0.235 0.000 1.403 63 H HN 0.343 nan 8.280 nan 0.000 0.488 64 I N 2.931 123.547 120.570 0.076 0.000 2.359 64 I HA 0.517 4.687 4.170 -0.000 0.000 0.294 64 I C 0.769 176.972 176.117 0.142 0.000 0.987 64 I CA -0.021 61.266 61.300 -0.022 0.000 1.225 64 I CB 1.635 39.439 38.000 -0.326 0.000 1.366 64 I HN 0.829 nan 8.210 nan 0.000 0.466 73 A N 0.690 123.618 122.820 0.180 0.000 2.169 73 A HA 0.054 4.374 4.320 -0.000 0.000 0.212 73 A C 2.036 179.672 177.584 0.087 0.000 1.153 73 A CA 1.169 53.313 52.037 0.179 0.000 0.756 73 A CB -0.339 18.820 19.000 0.264 0.000 0.813 73 A HN 0.243 nan 8.150 nan 0.000 0.471 74 K N 0.617 121.049 120.400 0.053 0.000 2.217 74 K HA -0.001 4.319 4.320 -0.000 0.000 0.202 74 K C 1.856 178.426 176.600 -0.049 0.000 1.051 74 K CA 1.269 57.558 56.287 0.003 0.000 0.952 74 K CB -0.376 32.141 32.500 0.027 0.000 0.736 74 K HN 0.285 nan 8.250 nan 0.000 0.453 75 A N 1.222 124.007 122.820 -0.059 0.000 1.902 75 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 75 A C 2.331 179.861 177.584 -0.090 0.000 1.181 75 A CA 1.592 53.572 52.037 -0.095 0.000 0.623 75 A CB -0.568 18.337 19.000 -0.158 0.000 0.818 75 A HN 0.141 nan 8.150 nan 0.000 0.443 76 V N -0.216 119.661 119.914 -0.062 0.000 2.343 76 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 76 V C 2.622 178.647 176.094 -0.115 0.000 1.051 76 V CA 1.910 64.182 62.300 -0.047 0.000 1.036 76 V CB -0.708 31.145 31.823 0.051 0.000 0.654 76 V HN 0.479 nan 8.190 nan 0.000 0.451 77 M N -0.278 119.231 119.600 -0.151 0.000 2.229 77 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 77 M C 1.913 178.075 176.300 -0.229 0.000 1.063 77 M CA 1.424 56.572 55.300 -0.254 0.000 1.114 77 M CB -1.279 31.104 32.600 -0.361 0.000 1.387 77 M HN 0.370 nan 8.290 nan 0.000 0.420 78 D N -0.388 119.913 120.400 -0.165 0.000 2.144 78 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 78 D C 2.067 178.281 176.300 -0.144 0.000 0.978 78 D CA 0.976 54.891 54.000 -0.142 0.000 0.833 78 D CB -0.224 40.515 40.800 -0.103 0.000 0.961 78 D HN 0.229 nan 8.370 nan 0.000 0.470 79 R N 1.049 121.471 120.500 -0.129 0.000 2.081 79 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 79 R C 2.183 178.394 176.300 -0.148 0.000 1.131 79 R CA 0.973 57.002 56.100 -0.119 0.000 0.960 79 R CB -0.618 29.629 30.300 -0.089 0.000 0.856 79 R HN 0.161 nan 8.270 nan 0.000 0.436 80 I N -0.065 120.406 120.570 -0.165 0.000 2.439 80 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 80 I C 1.605 177.580 176.117 -0.237 0.000 1.139 80 I CA 0.909 62.104 61.300 -0.176 0.000 1.438 80 I CB -0.030 37.866 38.000 -0.173 0.000 1.085 80 I HN 0.148 nan 8.210 nan 0.000 0.427 81 L N 0.089 121.156 121.223 -0.260 0.000 2.509 81 L HA 0.002 4.342 4.340 -0.000 0.000 0.222 81 L C 1.856 178.453 176.870 -0.456 0.000 1.123 81 L CA 0.722 55.389 54.840 -0.289 0.000 0.856 81 L CB -0.079 41.863 42.059 -0.194 0.000 0.985 81 L HN 0.078 nan 8.230 nan 0.000 0.456 82 K N -0.756 119.410 120.400 -0.389 0.000 2.646 82 K HA 0.107 4.427 4.320 -0.000 0.000 0.206 82 K C -0.416 176.006 176.600 -0.296 0.000 1.069 82 K CA 0.168 56.261 56.287 -0.323 0.000 1.067 82 K CB 0.527 32.924 32.500 -0.172 0.000 0.807 82 K HN 0.040 nan 8.250 nan 0.000 0.482 83 D N -1.394 118.758 120.400 -0.412 0.000 1.924 83 D HA 0.052 4.692 4.640 -0.000 0.000 0.371 83 D C -0.418 175.811 176.300 -0.118 0.000 1.086 83 D CA 0.114 53.998 54.000 -0.194 0.000 0.982 83 D CB 0.473 41.201 40.800 -0.120 0.000 1.872 83 D HN 0.218 nan 8.370 nan 0.000 0.543 84 H N 0.203 119.248 119.070 -0.042 0.000 2.899 84 H HA -0.153 4.403 4.556 -0.000 0.000 0.282 84 H C -0.538 174.769 175.328 -0.035 0.000 1.198 84 H CA 1.152 57.175 56.048 -0.042 0.000 1.140 84 H CB -1.858 27.884 29.762 -0.034 0.000 1.317 84 H HN 0.378 nan 8.280 nan 0.000 0.375 85 Q N -0.195 119.616 119.800 0.019 0.000 2.313 85 Q HA 0.565 4.905 4.340 -0.000 0.000 0.255 85 Q C -0.226 175.765 176.000 -0.016 0.000 0.944 85 Q CA -0.436 55.373 55.803 0.010 0.000 0.881 85 Q CB 2.541 31.290 28.738 0.017 0.000 1.375 85 Q HN 0.378 nan 8.270 nan 0.000 0.422 86 I N -1.739 118.823 120.570 -0.012 0.000 2.934 86 I HA 0.780 4.950 4.170 -0.000 0.000 0.306 86 I C -0.695 175.423 176.117 0.000 0.000 1.110 86 I CA -1.283 60.010 61.300 -0.013 0.000 1.019 86 I CB 1.938 39.925 38.000 -0.020 0.000 1.227 86 I HN 0.175 nan 8.210 nan 0.000 0.434 87 V N 4.090 124.009 119.914 0.009 0.000 2.472 87 V HA 0.698 4.818 4.120 -0.000 0.000 0.290 87 V C 0.074 176.188 176.094 0.034 0.000 1.037 87 V CA -0.441 61.871 62.300 0.020 0.000 0.908 87 V CB 1.686 33.523 31.823 0.022 0.000 0.985 87 V HN 0.692 nan 8.190 nan 0.000 0.454 88 V N 0.603 120.540 119.914 0.039 0.000 3.130 88 V HA 0.764 4.884 4.120 -0.000 0.000 0.310 88 V C -1.281 174.858 176.094 0.074 0.000 1.158 88 V CA -0.774 61.562 62.300 0.060 0.000 1.029 88 V CB 2.387 34.236 31.823 0.043 0.000 1.057 88 V HN 0.748 nan 8.190 nan 0.000 0.436 89 D N 1.778 122.250 120.400 0.120 0.000 2.471 89 D HA 0.652 5.292 4.640 -0.000 0.000 0.245 89 D C -1.193 175.192 176.300 0.141 0.000 1.116 89 D CA -0.141 53.955 54.000 0.160 0.000 0.853 89 D CB 1.639 42.586 40.800 0.244 0.000 1.123 89 D HN 0.939 nan 8.370 nan 0.000 0.540 90 I N 3.804 124.357 120.570 -0.029 0.000 2.827 90 I HA 0.563 4.733 4.170 -0.000 0.000 0.298 90 I C -2.955 173.052 176.117 -0.184 0.000 1.235 90 I CA -2.094 59.115 61.300 -0.153 0.000 1.021 90 I CB 3.014 40.989 38.000 -0.043 0.000 1.259 90 I HN 0.135 nan 8.210 nan 0.000 0.427 91 P HA 0.542 nan 4.420 nan 0.000 0.288 91 P C -1.830 175.082 177.300 -0.647 0.000 1.300 91 P CA -0.389 62.521 63.100 -0.317 0.000 0.910 91 P CB 2.015 33.689 31.700 -0.044 0.000 1.256 92 H N -1.418 117.479 119.070 -0.288 0.000 2.928 92 H HA 0.626 5.182 4.556 -0.000 0.000 0.371 92 H C 0.152 175.197 175.328 -0.472 0.000 1.186 92 H CA -0.185 55.591 56.048 -0.454 0.000 1.134 92 H CB 2.011 31.320 29.762 -0.755 0.000 1.824 92 H HN 0.934 nan 8.280 nan 0.000 0.554 93 G N 0.921 109.716 108.800 -0.007 0.000 2.674 93 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 93 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 93 G C -0.437 174.653 174.900 0.318 0.000 1.195 93 G CA -0.670 44.586 45.100 0.261 0.000 0.776 93 G HN 0.573 nan 8.290 nan 0.000 0.654 94 E N -0.059 120.263 120.200 0.203 0.000 2.603 94 E HA 0.491 4.841 4.350 -0.000 0.000 0.211 94 E C 1.470 177.838 176.600 -0.387 0.000 0.995 94 E CA 0.584 56.982 56.400 -0.003 0.000 0.990 94 E CB 1.072 30.786 29.700 0.023 0.000 1.036 94 E HN 1.054 nan 8.360 nan 0.000 0.475 95 A N 1.056 123.821 122.820 -0.092 0.000 2.577 95 A HA 0.156 4.476 4.320 -0.000 0.000 0.280 95 A C 0.020 177.689 177.584 0.140 0.000 1.331 95 A CA -0.770 51.286 52.037 0.032 0.000 0.935 95 A CB -0.405 18.777 19.000 0.303 0.000 1.082 95 A HN 0.303 nan 8.150 nan 0.000 0.525 96 W N -1.513 119.905 121.300 0.196 0.000 2.093 96 W HA 0.469 5.129 4.660 -0.000 0.000 0.352 96 W C -0.062 176.462 176.519 0.009 0.000 1.294 96 W CA -1.575 55.828 57.345 0.096 0.000 1.290 96 W CB -0.041 29.446 29.460 0.046 0.000 1.149 96 W HN 0.119 nan 8.180 nan 0.000 0.606 97 L N 2.670 124.046 121.223 0.255 0.000 2.584 97 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 97 L C 0.420 177.461 176.870 0.285 0.000 1.195 97 L CA 0.162 55.031 54.840 0.048 0.000 0.920 97 L CB -0.136 41.852 42.059 -0.119 0.000 1.173 97 L HN 0.273 nan 8.230 nan 0.000 0.489 98 R N 3.234 123.858 120.500 0.208 0.000 2.641 98 R HA 0.114 4.454 4.340 -0.000 0.000 0.269 98 R C 1.071 177.470 176.300 0.166 0.000 1.074 98 R CA -0.188 56.024 56.100 0.188 0.000 1.133 98 R CB 0.155 30.490 30.300 0.058 0.000 1.029 98 R HN 0.647 nan 8.270 nan 0.000 0.488 99 D N 0.590 121.082 120.400 0.155 0.000 2.117 99 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 99 D C -0.116 176.226 176.300 0.070 0.000 0.987 99 D CA 1.122 55.171 54.000 0.082 0.000 0.829 99 D CB -0.248 40.591 40.800 0.066 0.000 0.961 99 D HN 0.531 nan 8.370 nan 0.000 0.460 100 D N 1.206 121.658 120.400 0.088 0.000 2.836 100 D HA -0.162 4.478 4.640 -0.000 0.000 0.220 100 D C 0.409 176.748 176.300 0.064 0.000 1.094 100 D CA 0.752 54.798 54.000 0.077 0.000 0.820 100 D CB 0.475 41.334 40.800 0.099 0.000 1.171 100 D HN 0.399 nan 8.370 nan 0.000 0.507 101 E N 1.980 122.206 120.200 0.042 0.000 2.812 101 E HA 0.171 4.521 4.350 -0.000 0.000 0.211 101 E C 0.494 177.109 176.600 0.024 0.000 0.986 101 E CA -0.308 56.110 56.400 0.031 0.000 1.119 101 E CB 0.558 30.269 29.700 0.018 0.000 1.046 101 E HN 0.468 nan 8.360 nan 0.000 0.474 102 E N 1.469 121.684 120.200 0.025 0.000 2.467 102 E HA 0.072 4.422 4.350 -0.000 0.000 0.213 102 E C 0.286 176.885 176.600 -0.001 0.000 0.823 102 E CA -0.184 56.223 56.400 0.012 0.000 1.233 102 E CB 0.657 30.363 29.700 0.009 0.000 1.233 102 E HN 0.168 nan 8.360 nan 0.000 0.585 103 R N 2.163 122.666 120.500 0.005 0.000 2.357 103 R HA 0.376 4.716 4.340 -0.000 0.000 0.296 103 R C -2.593 173.678 176.300 -0.048 0.000 1.052 103 R CA -2.009 54.069 56.100 -0.036 0.000 0.988 103 R CB 0.217 30.501 30.300 -0.028 0.000 1.025 103 R HN -0.218 nan 8.270 nan 0.000 0.469 104 P HA -0.037 nan 4.420 nan 0.000 0.266 104 P C -0.616 176.675 177.300 -0.015 0.000 1.193 104 P CA 0.348 63.349 63.100 -0.165 0.000 0.770 104 P CB 0.577 32.026 31.700 -0.418 0.000 0.836 105 M N 2.332 122.027 119.600 0.158 0.000 2.364 105 M HA 0.453 4.933 4.480 -0.000 0.000 0.334 105 M C -0.096 176.399 176.300 0.324 0.000 1.107 105 M CA -0.579 54.883 55.300 0.271 0.000 0.988 105 M CB 1.656 34.384 32.600 0.214 0.000 1.673 105 M HN 0.177 nan 8.290 nan 0.000 0.441 106 I N 4.155 124.924 120.570 0.331 0.000 2.389 106 I HA 0.438 4.608 4.170 -0.000 0.000 0.288 106 I C -1.024 175.300 176.117 0.346 0.000 0.999 106 I CA -0.504 60.967 61.300 0.285 0.000 1.129 106 I CB 1.527 39.588 38.000 0.102 0.000 1.288 106 I HN 0.529 nan 8.210 nan 0.000 0.444 107 L N 7.575 128.999 121.223 0.335 0.000 2.313 107 L HA 0.618 4.958 4.340 -0.000 0.000 0.283 107 L C -0.777 176.325 176.870 0.387 0.000 1.013 107 L CA -0.625 54.412 54.840 0.328 0.000 0.816 107 L CB 1.736 43.904 42.059 0.183 0.000 1.236 107 L HN 0.462 nan 8.230 nan 0.000 0.419 108 I N 2.815 123.618 120.570 0.389 0.000 2.418 108 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 108 I C -0.075 176.235 176.117 0.322 0.000 1.008 108 I CA -0.257 61.270 61.300 0.378 0.000 1.104 108 I CB 2.069 40.269 38.000 0.333 0.000 1.264 108 I HN 0.644 nan 8.210 nan 0.000 0.438 109 A N 4.591 127.595 122.820 0.308 0.000 2.328 109 A HA 0.654 4.974 4.320 -0.000 0.000 0.318 109 A C 0.902 178.695 177.584 0.348 0.000 1.347 109 A CA -0.261 51.925 52.037 0.249 0.000 0.842 109 A CB 0.559 19.580 19.000 0.034 0.000 1.148 109 A HN 0.897 nan 8.150 nan 0.000 0.499 110 G N 1.832 110.793 108.800 0.268 0.000 2.505 110 G HA2 0.228 4.188 3.960 -0.000 0.000 0.214 110 G HA3 0.228 4.188 3.960 -0.000 0.000 0.214 110 G C 1.018 176.073 174.900 0.258 0.000 1.237 110 G CA 1.494 46.738 45.100 0.241 0.000 0.802 110 G HN 1.090 nan 8.290 nan 0.000 0.549 111 G N -1.272 107.662 108.800 0.223 0.000 2.714 111 G HA2 0.201 4.161 3.960 -0.000 0.000 0.204 111 G HA3 0.201 4.161 3.960 -0.000 0.000 0.204 111 G C 1.418 176.471 174.900 0.255 0.000 1.197 111 G CA 1.346 46.567 45.100 0.202 0.000 0.642 111 G HN 0.651 nan 8.290 nan 0.000 0.849 112 T N -1.706 112.973 114.554 0.208 0.000 3.044 112 T HA 0.329 4.679 4.350 -0.000 0.000 0.260 112 T C 1.751 176.592 174.700 0.234 0.000 1.019 112 T CA 0.944 63.183 62.100 0.232 0.000 0.921 112 T CB 0.991 69.947 68.868 0.146 0.000 1.053 112 T HN 0.297 nan 8.240 nan 0.000 0.533 113 G N 0.381 109.307 108.800 0.210 0.000 3.314 113 G HA2 0.201 4.161 3.960 -0.000 0.000 0.238 113 G HA3 0.201 4.161 3.960 -0.000 0.000 0.238 113 G C 0.627 175.618 174.900 0.152 0.000 1.184 113 G CA -0.416 44.789 45.100 0.175 0.000 0.806 113 G HN 0.422 nan 8.290 nan 0.000 0.536 114 F N 1.531 121.428 119.950 -0.088 0.000 2.186 114 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 114 F C 2.522 178.202 175.800 -0.201 0.000 1.090 114 F CA 1.353 59.106 58.000 -0.412 0.000 1.307 114 F CB -0.066 38.379 39.000 -0.925 0.000 1.019 114 F HN 0.168 nan 8.300 nan 0.000 0.489 115 S N -0.196 115.412 115.700 -0.153 0.000 2.359 115 S HA -0.294 4.175 4.470 -0.000 0.000 0.223 115 S C 1.807 176.298 174.600 -0.182 0.000 1.039 115 S CA 1.709 59.746 58.200 -0.271 0.000 1.042 115 S CB -1.020 62.135 63.200 -0.074 0.000 0.915 115 S HN 0.651 nan 8.310 nan 0.000 0.439 116 Y N 2.344 122.570 120.300 -0.123 0.000 2.114 116 Y HA -0.245 4.305 4.550 -0.000 0.000 0.282 116 Y C 2.409 178.236 175.900 -0.122 0.000 1.165 116 Y CA 1.336 59.405 58.100 -0.052 0.000 1.148 116 Y CB -0.878 37.602 38.460 0.034 0.000 0.972 116 Y HN 0.205 nan 8.280 nan 0.000 0.504 117 A N 0.513 123.253 122.820 -0.135 0.000 1.930 117 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 117 A C 2.388 179.713 177.584 -0.430 0.000 1.175 117 A CA 1.715 53.590 52.037 -0.270 0.000 0.627 117 A CB -0.856 18.077 19.000 -0.112 0.000 0.815 117 A HN 0.583 nan 8.150 nan 0.000 0.443 118 R N -0.402 119.696 120.500 -0.670 0.000 2.073 118 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 118 R C 2.456 178.544 176.300 -0.354 0.000 1.134 118 R CA 1.932 57.642 56.100 -0.650 0.000 0.952 118 R CB -0.398 29.317 30.300 -0.976 0.000 0.850 118 R HN 0.476 nan 8.270 nan 0.000 0.433 119 S N -0.026 115.499 115.700 -0.293 0.000 2.368 119 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 119 S C 1.940 176.424 174.600 -0.193 0.000 1.029 119 S CA 1.217 59.324 58.200 -0.155 0.000 0.988 119 S CB -0.183 62.996 63.200 -0.036 0.000 0.838 119 S HN 0.392 nan 8.310 nan 0.000 0.462 120 I N 1.009 121.392 120.570 -0.310 0.000 2.202 120 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 120 I C 2.371 178.320 176.117 -0.279 0.000 1.091 120 I CA 0.953 62.038 61.300 -0.358 0.000 1.368 120 I CB -0.401 37.251 38.000 -0.580 0.000 1.058 120 I HN 0.336 nan 8.210 nan 0.000 0.410 121 L N 0.946 122.016 121.223 -0.255 0.000 1.971 121 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 121 L C 2.347 179.115 176.870 -0.170 0.000 1.072 121 L CA 2.002 56.729 54.840 -0.189 0.000 0.758 121 L CB -0.591 41.373 42.059 -0.160 0.000 0.889 121 L HN 0.127 nan 8.230 nan 0.000 0.433 122 L N -1.106 120.023 121.223 -0.156 0.000 2.083 122 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 122 L C 2.330 179.131 176.870 -0.115 0.000 1.083 122 L CA 1.761 56.528 54.840 -0.121 0.000 0.752 122 L CB -1.057 40.952 42.059 -0.083 0.000 0.899 122 L HN 0.386 nan 8.230 nan 0.000 0.433 123 T N -0.265 114.213 114.554 -0.127 0.000 2.812 123 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 123 T C 2.009 176.642 174.700 -0.111 0.000 1.042 123 T CA 1.177 63.205 62.100 -0.120 0.000 1.140 123 T CB -0.151 68.636 68.868 -0.134 0.000 0.870 123 T HN 0.427 nan 8.240 nan 0.000 0.445 124 A N 1.149 123.894 122.820 -0.126 0.000 1.929 124 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 124 A C 2.263 179.799 177.584 -0.080 0.000 1.176 124 A CA 0.907 52.884 52.037 -0.099 0.000 0.628 124 A CB -0.730 18.203 19.000 -0.111 0.000 0.816 124 A HN 0.455 nan 8.150 nan 0.000 0.444 125 L N -0.889 120.266 121.223 -0.113 0.000 2.141 125 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 125 L C 3.035 179.878 176.870 -0.044 0.000 1.094 125 L CA 0.876 55.642 54.840 -0.125 0.000 0.763 125 L CB -0.483 41.375 42.059 -0.334 0.000 0.908 125 L HN 0.433 nan 8.230 nan 0.000 0.437 126 A N -0.019 122.770 122.820 -0.051 0.000 1.898 126 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 126 A C 2.416 179.990 177.584 -0.018 0.000 1.181 126 A CA 1.281 53.305 52.037 -0.021 0.000 0.620 126 A CB -0.411 18.563 19.000 -0.042 0.000 0.819 126 A HN 0.268 nan 8.150 nan 0.000 0.442 127 R N -1.181 119.298 120.500 -0.034 0.000 2.075 127 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 127 R C -0.052 176.243 176.300 -0.009 0.000 1.126 127 R CA 1.346 57.428 56.100 -0.029 0.000 0.963 127 R CB 0.002 30.279 30.300 -0.039 0.000 0.858 127 R HN 0.542 nan 8.270 nan 0.000 0.435 128 N N -1.033 117.667 118.700 0.001 0.000 2.629 128 N HA 0.135 4.875 4.740 -0.000 0.000 0.277 128 N C -2.535 173.004 175.510 0.049 0.000 1.188 128 N CA -1.804 51.258 53.050 0.020 0.000 0.835 128 N CB 1.855 40.351 38.487 0.015 0.000 1.420 128 N HN -0.268 nan 8.380 nan 0.000 0.542 129 P HA 0.032 nan 4.420 nan 0.000 0.222 129 P C 0.215 177.639 177.300 0.206 0.000 1.147 129 P CA 1.104 64.327 63.100 0.204 0.000 0.790 129 P CB 0.252 32.048 31.700 0.160 0.000 0.780 130 N N -1.066 117.695 118.700 0.102 0.000 2.270 130 N HA 0.055 4.795 4.740 -0.000 0.000 0.198 130 N C 0.507 176.056 175.510 0.065 0.000 1.117 130 N CA -0.423 52.675 53.050 0.079 0.000 0.845 130 N CB 0.058 38.572 38.487 0.045 0.000 0.980 130 N HN -0.063 nan 8.380 nan 0.000 0.486 131 R N 2.009 122.544 120.500 0.059 0.000 2.566 131 R HA -0.107 4.233 4.340 -0.000 0.000 0.273 131 R C -0.443 175.887 176.300 0.050 0.000 0.981 131 R CA 0.341 56.465 56.100 0.041 0.000 1.091 131 R CB 0.118 30.430 30.300 0.020 0.000 0.924 131 R HN -0.012 nan 8.270 nan 0.000 0.411 132 D N 4.932 125.361 120.400 0.049 0.000 2.393 132 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 132 D C -0.668 175.685 176.300 0.087 0.000 1.192 132 D CA -0.014 54.026 54.000 0.066 0.000 0.882 132 D CB 0.006 40.841 40.800 0.058 0.000 1.038 132 D HN 0.413 nan 8.370 nan 0.000 0.499 133 I N 2.344 122.966 120.570 0.086 0.000 2.545 133 I HA 0.265 4.435 4.170 -0.000 0.000 0.292 133 I C -0.167 176.006 176.117 0.094 0.000 1.040 133 I CA -0.739 60.618 61.300 0.095 0.000 1.068 133 I CB 2.488 40.514 38.000 0.044 0.000 1.251 133 I HN 0.067 nan 8.210 nan 0.000 0.424 134 T N 6.578 121.206 114.554 0.123 0.000 2.815 134 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 134 T C -0.506 174.195 174.700 0.001 0.000 1.000 134 T CA -0.273 61.851 62.100 0.039 0.000 0.958 134 T CB 1.380 70.294 68.868 0.078 0.000 0.944 134 T HN 0.401 nan 8.240 nan 0.000 0.442 135 I N 3.943 124.470 120.570 -0.071 0.000 2.339 135 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 135 I C -1.334 174.727 176.117 -0.093 0.000 0.994 135 I CA -0.918 60.394 61.300 0.019 0.000 1.191 135 I CB 0.575 38.632 38.000 0.094 0.000 1.343 135 I HN 0.575 nan 8.210 nan 0.000 0.458 136 Y N 6.925 127.366 120.300 0.235 0.000 2.328 136 Y HA 0.351 4.901 4.550 -0.000 0.000 0.337 136 Y C -0.708 175.410 175.900 0.364 0.000 1.008 136 Y CA -0.164 58.097 58.100 0.269 0.000 1.129 136 Y CB 1.251 39.854 38.460 0.238 0.000 1.185 136 Y HN 0.537 nan 8.280 nan 0.000 0.476 137 W N 4.215 125.668 121.300 0.255 0.000 2.499 137 W HA 0.644 5.304 4.660 -0.000 0.000 0.320 137 W C -0.648 175.965 176.519 0.155 0.000 1.010 137 W CA -1.629 55.827 57.345 0.186 0.000 1.267 137 W CB 1.520 31.030 29.460 0.084 0.000 1.316 137 W HN 0.610 nan 8.180 nan 0.000 0.431 138 G N 2.216 111.293 108.800 0.461 0.000 2.367 138 G HA2 0.633 4.593 3.960 -0.000 0.000 0.314 138 G HA3 0.633 4.593 3.960 -0.000 0.000 0.314 138 G C -0.653 174.301 174.900 0.090 0.000 1.130 138 G CA -0.369 44.860 45.100 0.215 0.000 0.864 138 G HN 0.740 nan 8.290 nan 0.000 0.486 139 G N 0.476 109.265 108.800 -0.019 0.000 2.704 139 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 139 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 139 G C 0.438 175.348 174.900 0.018 0.000 1.421 139 G CA -0.615 44.478 45.100 -0.010 0.000 0.870 139 G HN 0.647 nan 8.290 nan 0.000 0.492 140 R N -0.295 120.315 120.500 0.183 0.000 2.062 140 R HA 0.113 4.453 4.340 -0.000 0.000 0.229 140 R C 0.448 176.700 176.300 -0.079 0.000 1.128 140 R CA 1.172 57.329 56.100 0.095 0.000 0.960 140 R CB 0.083 30.478 30.300 0.158 0.000 0.855 140 R HN 0.585 nan 8.270 nan 0.000 0.432 141 E N -0.978 119.069 120.200 -0.256 0.000 2.281 141 E HA 0.068 4.418 4.350 -0.000 0.000 0.262 141 E C -0.234 175.975 176.600 -0.652 0.000 0.933 141 E CA -0.406 55.643 56.400 -0.586 0.000 0.809 141 E CB 2.013 31.231 29.700 -0.802 0.000 1.242 141 E HN 0.093 nan 8.360 nan 0.000 0.418 142 E N 0.847 120.679 120.200 -0.614 0.000 2.085 142 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 142 E C 1.664 178.004 176.600 -0.433 0.000 0.994 142 E CA 1.418 57.457 56.400 -0.602 0.000 0.801 142 E CB 0.186 29.586 29.700 -0.499 0.000 0.743 142 E HN 0.473 nan 8.360 nan 0.000 0.453 143 Q N -0.337 119.227 119.800 -0.394 0.000 2.364 143 Q HA -0.197 4.142 4.340 -0.000 0.000 0.209 143 Q C 1.248 177.155 176.000 -0.154 0.000 0.977 143 Q CA 1.122 56.777 55.803 -0.248 0.000 0.885 143 Q CB -0.374 28.247 28.738 -0.195 0.000 0.941 143 Q HN 0.503 nan 8.270 nan 0.000 0.464 144 H N 1.019 119.973 119.070 -0.192 0.000 2.495 144 H HA 0.170 4.726 4.556 -0.000 0.000 0.287 144 H C 0.825 175.915 175.328 -0.398 0.000 1.033 144 H CA 0.356 56.309 56.048 -0.160 0.000 1.307 144 H CB 0.042 29.715 29.762 -0.148 0.000 1.401 144 H HN 0.182 nan 8.280 nan 0.000 0.555 145 L N 2.762 123.633 121.223 -0.585 0.000 2.583 145 L HA 0.041 4.380 4.340 -0.000 0.000 0.239 145 L C 1.089 177.457 176.870 -0.838 0.000 1.347 145 L CA -0.508 53.543 54.840 -1.315 0.000 1.246 145 L CB -0.594 40.842 42.059 -1.039 0.000 1.496 145 L HN 0.235 nan 8.230 nan 0.000 0.413 146 Y N -1.910 118.170 120.300 -0.367 0.000 2.333 146 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 146 Y C 1.263 177.177 175.900 0.023 0.000 1.144 146 Y CA 0.738 58.787 58.100 -0.085 0.000 1.228 146 Y CB -0.456 38.018 38.460 0.023 0.000 0.985 146 Y HN 0.254 nan 8.280 nan 0.000 0.542 147 D N -0.204 120.207 120.400 0.018 0.000 2.463 147 D HA 0.080 4.720 4.640 -0.000 0.000 0.224 147 D C 1.507 177.909 176.300 0.170 0.000 1.174 147 D CA -0.083 54.047 54.000 0.215 0.000 0.829 147 D CB 0.093 41.108 40.800 0.359 0.000 0.993 147 D HN 0.284 nan 8.370 nan 0.000 0.497 148 L N 0.298 121.547 121.223 0.043 0.000 1.970 148 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 148 L C 2.217 179.148 176.870 0.102 0.000 1.071 148 L CA 1.756 56.633 54.840 0.063 0.000 0.751 148 L CB -0.952 41.085 42.059 -0.036 0.000 0.889 148 L HN 0.174 nan 8.230 nan 0.000 0.432 149 C N -0.104 119.245 119.300 0.081 0.000 2.320 149 C HA -0.301 4.158 4.460 -0.000 0.000 0.266 149 C C 2.665 177.716 174.990 0.101 0.000 1.119 149 C CA 1.762 60.829 59.018 0.082 0.000 1.813 149 C CB -1.041 26.747 27.740 0.079 0.000 2.057 149 C HN 0.648 nan 8.230 nan 0.000 0.433 150 E N -0.154 120.125 120.200 0.131 0.000 2.208 150 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 150 E C 2.000 178.696 176.600 0.159 0.000 0.988 150 E CA 0.549 57.037 56.400 0.147 0.000 0.828 150 E CB -0.210 29.599 29.700 0.181 0.000 0.763 150 E HN 0.626 nan 8.360 nan 0.000 0.478 151 L N 0.319 121.649 121.223 0.179 0.000 2.072 151 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 151 L C 2.168 179.116 176.870 0.131 0.000 1.079 151 L CA 1.214 56.162 54.840 0.180 0.000 0.752 151 L CB -0.150 42.046 42.059 0.228 0.000 0.906 151 L HN 0.127 nan 8.230 nan 0.000 0.436 152 E N -0.182 120.083 120.200 0.110 0.000 2.106 152 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 152 E C 2.208 178.853 176.600 0.075 0.000 0.984 152 E CA 1.111 57.558 56.400 0.078 0.000 0.806 152 E CB -0.071 29.662 29.700 0.055 0.000 0.750 152 E HN 0.482 nan 8.360 nan 0.000 0.458 153 A N 0.635 123.505 122.820 0.084 0.000 1.968 153 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 153 A C 2.041 179.685 177.584 0.101 0.000 1.169 153 A CA 0.628 52.712 52.037 0.079 0.000 0.638 153 A CB -0.325 18.720 19.000 0.075 0.000 0.812 153 A HN 0.214 nan 8.150 nan 0.000 0.446 154 L N 1.007 122.306 121.223 0.126 0.000 2.083 154 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 154 L C 2.777 179.773 176.870 0.211 0.000 1.083 154 L CA 2.675 57.620 54.840 0.175 0.000 0.752 154 L CB -0.743 41.401 42.059 0.142 0.000 0.899 154 L HN 0.526 nan 8.230 nan 0.000 0.433 155 S N -1.227 114.556 115.700 0.139 0.000 2.399 155 S HA -0.235 4.235 4.470 -0.000 0.000 0.231 155 S C 2.113 176.772 174.600 0.099 0.000 1.022 155 S CA 1.316 59.588 58.200 0.121 0.000 0.983 155 S CB -1.113 62.133 63.200 0.077 0.000 0.803 155 S HN 0.455 nan 8.310 nan 0.000 0.480 156 L N 1.059 122.327 121.223 0.075 0.000 2.043 156 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 156 L C 2.153 179.031 176.870 0.013 0.000 1.075 156 L CA 1.793 56.657 54.840 0.040 0.000 0.752 156 L CB -0.220 41.861 42.059 0.037 0.000 0.891 156 L HN 0.250 nan 8.230 nan 0.000 0.432 157 K N -1.923 118.480 120.400 0.004 0.000 2.379 157 K HA 0.121 4.441 4.320 -0.000 0.000 0.194 157 K C -0.153 176.246 176.600 -0.335 0.000 1.031 157 K CA 0.188 56.388 56.287 -0.144 0.000 1.037 157 K CB 0.197 32.586 32.500 -0.185 0.000 0.824 157 K HN 0.297 nan 8.250 nan 0.000 0.516 158 H N 1.123 120.205 119.070 0.021 0.000 2.638 158 H HA 0.120 4.676 4.556 -0.000 0.000 0.303 158 H C -1.930 173.409 175.328 0.019 0.000 1.034 158 H CA -2.039 54.020 56.048 0.019 0.000 1.225 158 H CB 1.457 31.232 29.762 0.021 0.000 1.394 158 H HN -0.068 nan 8.280 nan 0.000 0.477 159 P HA -0.116 nan 4.420 nan 0.000 0.218 159 P C 1.486 178.825 177.300 0.065 0.000 1.148 159 P CA 1.082 64.212 63.100 0.050 0.000 0.822 159 P CB 0.178 31.893 31.700 0.026 0.000 0.784 160 G N -0.994 107.856 108.800 0.083 0.000 3.042 160 G HA2 0.118 4.078 3.960 -0.000 0.000 0.212 160 G HA3 0.118 4.078 3.960 -0.000 0.000 0.212 160 G C 0.282 175.228 174.900 0.076 0.000 1.166 160 G CA -0.095 45.049 45.100 0.073 0.000 0.767 160 G HN 0.229 nan 8.290 nan 0.000 0.546 161 L N 1.010 122.286 121.223 0.088 0.000 2.290 161 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 161 L C -0.773 176.128 176.870 0.052 0.000 1.078 161 L CA -0.409 54.471 54.840 0.068 0.000 0.815 161 L CB 1.333 43.436 42.059 0.074 0.000 1.162 161 L HN -0.072 nan 8.230 nan 0.000 0.435 162 Q N 4.494 124.312 119.800 0.029 0.000 2.340 162 Q HA 0.483 4.823 4.340 -0.000 0.000 0.268 162 Q C -1.356 174.623 176.000 -0.036 0.000 1.031 162 Q CA -0.633 55.169 55.803 -0.001 0.000 0.804 162 Q CB 2.529 31.260 28.738 -0.012 0.000 1.286 162 Q HN 0.505 nan 8.270 nan 0.000 0.448 163 V N 2.647 122.547 119.914 -0.022 0.000 2.347 163 V HA 0.385 4.505 4.120 -0.000 0.000 0.280 163 V C -0.205 175.868 176.094 -0.036 0.000 1.021 163 V CA -0.631 61.666 62.300 -0.006 0.000 0.847 163 V CB 1.700 33.558 31.823 0.058 0.000 0.990 163 V HN 0.481 nan 8.190 nan 0.000 0.444 164 V N 7.714 127.578 119.914 -0.083 0.000 2.305 164 V HA 0.351 4.471 4.120 -0.000 0.000 0.275 164 V C -2.352 173.829 176.094 0.145 0.000 1.020 164 V CA -1.709 60.572 62.300 -0.032 0.000 0.811 164 V CB 1.602 33.309 31.823 -0.193 0.000 1.031 164 V HN 0.714 nan 8.190 nan 0.000 0.439 165 P HA 0.298 nan 4.420 nan 0.000 0.282 165 P C -0.696 176.826 177.300 0.371 0.000 1.274 165 P CA -0.117 63.147 63.100 0.274 0.000 0.770 165 P CB 1.605 33.500 31.700 0.325 0.000 0.867 166 V N 5.036 125.119 119.914 0.282 0.000 2.378 166 V HA 0.272 4.392 4.120 -0.000 0.000 0.288 166 V C 0.276 176.422 176.094 0.087 0.000 1.016 166 V CA -0.738 61.716 62.300 0.257 0.000 0.840 166 V CB 1.957 33.931 31.823 0.252 0.000 0.994 166 V HN 0.252 nan 8.190 nan 0.000 0.431 167 V N 4.276 124.189 119.914 -0.001 0.000 2.417 167 V HA 0.315 4.435 4.120 -0.000 0.000 0.291 167 V C 0.984 176.981 176.094 -0.161 0.000 1.024 167 V CA -0.267 61.870 62.300 -0.271 0.000 0.861 167 V CB 1.694 33.005 31.823 -0.854 0.000 0.985 167 V HN 0.950 nan 8.190 nan 0.000 0.436 168 E N 2.462 122.591 120.200 -0.119 0.000 2.072 168 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 168 E C 0.121 176.670 176.600 -0.086 0.000 0.985 168 E CA 1.057 57.420 56.400 -0.062 0.000 0.801 168 E CB 0.161 29.845 29.700 -0.027 0.000 0.750 168 E HN 0.675 nan 8.360 nan 0.000 0.452 169 Q N 0.791 120.505 119.800 -0.144 0.000 2.674 169 Q HA 0.231 4.571 4.340 -0.000 0.000 0.249 169 Q C -2.456 173.414 176.000 -0.217 0.000 1.011 169 Q CA -1.772 53.950 55.803 -0.134 0.000 0.734 169 Q CB 1.722 30.401 28.738 -0.099 0.000 1.201 169 Q HN 0.058 nan 8.270 nan 0.000 0.498 170 P HA 0.046 nan 4.420 nan 0.000 0.272 170 P C -0.240 176.980 177.300 -0.134 0.000 1.240 170 P CA -0.194 62.730 63.100 -0.295 0.000 0.791 170 P CB 1.108 32.742 31.700 -0.111 0.000 0.978 171 E N -0.378 119.771 120.200 -0.085 0.000 2.446 171 E HA 0.511 4.861 4.350 -0.000 0.000 0.251 171 E C 1.306 177.939 176.600 0.055 0.000 1.087 171 E CA -0.362 56.025 56.400 -0.021 0.000 0.937 171 E CB 0.403 30.082 29.700 -0.035 0.000 1.254 171 E HN 0.402 nan 8.360 nan 0.000 0.479 172 A N 0.409 123.253 122.820 0.040 0.000 2.459 172 A HA -0.273 4.046 4.320 -0.000 0.000 0.242 172 A C 1.473 179.102 177.584 0.074 0.000 1.846 172 A CA 2.672 54.738 52.037 0.047 0.000 1.011 172 A CB -1.677 17.344 19.000 0.036 0.000 0.686 172 A HN 0.629 nan 8.150 nan 0.000 0.510 173 G N -2.268 106.583 108.800 0.085 0.000 3.959 173 G HA2 0.366 4.326 3.960 -0.000 0.000 0.298 173 G HA3 0.366 4.326 3.960 -0.000 0.000 0.298 173 G C 0.149 175.118 174.900 0.115 0.000 1.211 173 G CA -0.070 45.076 45.100 0.077 0.000 1.001 173 G HN 0.613 nan 8.290 nan 0.000 0.561 174 W N 1.582 122.868 121.300 -0.023 0.000 2.385 174 W HA 0.094 4.754 4.660 -0.000 0.000 0.336 174 W C 0.283 176.791 176.519 -0.018 0.000 1.351 174 W CA -0.287 57.042 57.345 -0.027 0.000 1.295 174 W CB 0.658 30.098 29.460 -0.034 0.000 1.239 174 W HN 0.165 nan 8.180 nan 0.000 0.565 175 R N 4.689 124.842 120.500 -0.580 0.000 2.586 175 R HA 0.224 4.564 4.340 -0.000 0.000 0.336 175 R C 0.334 176.190 176.300 -0.740 0.000 1.060 175 R CA 0.274 56.075 56.100 -0.498 0.000 1.079 175 R CB -0.255 29.859 30.300 -0.310 0.000 1.317 175 R HN 0.598 nan 8.270 nan 0.000 0.568 176 G N 0.210 108.142 108.800 -1.447 0.000 2.795 176 G HA2 0.411 4.371 3.960 -0.000 0.000 0.267 176 G HA3 0.411 4.371 3.960 -0.000 0.000 0.267 176 G C -0.755 174.038 174.900 -0.179 0.000 1.362 176 G CA -0.723 43.808 45.100 -0.949 0.000 1.048 176 G HN 0.190 nan 8.290 nan 0.000 0.547 177 R N -1.543 119.043 120.500 0.144 0.000 2.560 177 R HA 0.433 4.773 4.340 -0.000 0.000 0.270 177 R C 0.976 177.499 176.300 0.373 0.000 1.074 177 R CA 0.328 56.563 56.100 0.225 0.000 1.140 177 R CB 0.893 31.304 30.300 0.186 0.000 1.073 177 R HN 0.555 nan 8.270 nan 0.000 0.527 178 T N -1.870 112.830 114.554 0.244 0.000 2.978 178 T HA 0.142 4.492 4.350 -0.000 0.000 0.248 178 T C 1.328 176.098 174.700 0.117 0.000 1.018 178 T CA 0.136 62.355 62.100 0.199 0.000 1.026 178 T CB 0.391 69.353 68.868 0.156 0.000 1.032 178 T HN 0.650 nan 8.240 nan 0.000 0.485 179 G N 2.577 111.440 108.800 0.105 0.000 2.948 179 G HA2 0.372 4.332 3.960 -0.000 0.000 0.174 179 G HA3 0.372 4.332 3.960 -0.000 0.000 0.174 179 G C 0.409 175.353 174.900 0.074 0.000 1.839 179 G CA 0.833 45.977 45.100 0.074 0.000 0.908 179 G HN 0.618 nan 8.290 nan 0.000 0.419 180 T N -2.696 111.905 114.554 0.078 0.000 2.942 180 T HA 0.440 4.790 4.350 -0.000 0.000 0.289 180 T C 1.449 176.212 174.700 0.106 0.000 1.044 180 T CA 0.101 62.252 62.100 0.085 0.000 1.023 180 T CB 1.559 70.465 68.868 0.063 0.000 1.123 180 T HN 0.860 nan 8.240 nan 0.000 0.512 181 V N 0.229 120.219 119.914 0.127 0.000 2.407 181 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 181 V C 2.288 178.409 176.094 0.045 0.000 1.055 181 V CA 1.216 63.593 62.300 0.128 0.000 1.049 181 V CB -1.533 30.410 31.823 0.200 0.000 0.662 181 V HN 0.830 nan 8.190 nan 0.000 0.455 182 L N 0.402 121.670 121.223 0.075 0.000 2.046 182 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 182 L C 2.866 179.792 176.870 0.093 0.000 1.077 182 L CA 2.196 57.101 54.840 0.109 0.000 0.747 182 L CB -1.467 40.622 42.059 0.050 0.000 0.896 182 L HN 0.338 nan 8.230 nan 0.000 0.432 183 T N 0.214 114.808 114.554 0.067 0.000 2.684 183 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 183 T C 2.052 176.783 174.700 0.052 0.000 1.036 183 T CA 1.564 63.702 62.100 0.063 0.000 1.148 183 T CB -0.266 68.639 68.868 0.062 0.000 0.863 183 T HN 0.469 nan 8.240 nan 0.000 0.436 184 A N 0.830 123.680 122.820 0.050 0.000 1.940 184 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 184 A C 2.587 180.147 177.584 -0.041 0.000 1.176 184 A CA 1.511 53.591 52.037 0.072 0.000 0.631 184 A CB -1.031 18.093 19.000 0.206 0.000 0.814 184 A HN 0.368 nan 8.150 nan 0.000 0.446 185 V N 0.171 119.924 119.914 -0.269 0.000 2.261 185 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 185 V C 2.571 178.649 176.094 -0.027 0.000 1.047 185 V CA 1.986 64.095 62.300 -0.319 0.000 1.015 185 V CB -0.799 30.760 31.823 -0.440 0.000 0.642 185 V HN 0.583 nan 8.190 nan 0.000 0.446 186 L N -0.184 121.045 121.223 0.010 0.000 2.042 186 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 186 L C 2.684 179.575 176.870 0.036 0.000 1.076 186 L CA 2.085 56.951 54.840 0.045 0.000 0.749 186 L CB -0.638 41.472 42.059 0.087 0.000 0.893 186 L HN 0.423 nan 8.230 nan 0.000 0.432 187 Q N 0.399 120.219 119.800 0.033 0.000 2.084 187 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 187 Q C 1.631 177.623 176.000 -0.013 0.000 0.978 187 Q CA 1.949 57.765 55.803 0.022 0.000 0.844 187 Q CB -0.089 28.672 28.738 0.038 0.000 0.898 187 Q HN 0.376 nan 8.270 nan 0.000 0.426 188 D N -0.425 119.952 120.400 -0.040 0.000 2.224 188 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 188 D C -0.079 175.959 176.300 -0.437 0.000 0.965 188 D CA 0.871 54.739 54.000 -0.220 0.000 0.852 188 D CB 0.051 40.697 40.800 -0.258 0.000 0.947 188 D HN 0.427 nan 8.370 nan 0.000 0.494 189 H N -1.025 118.014 119.070 -0.052 0.000 2.727 189 H HA 0.352 4.907 4.556 -0.000 0.000 0.330 189 H C 1.166 176.457 175.328 -0.062 0.000 0.986 189 H CA -0.355 55.645 56.048 -0.081 0.000 1.251 189 H CB 1.920 31.561 29.762 -0.201 0.000 1.493 189 H HN -0.041 nan 8.280 nan 0.000 0.515 190 G N 2.239 111.073 108.800 0.056 0.000 2.422 190 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 190 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 190 G C 0.679 175.602 174.900 0.038 0.000 1.140 190 G CA 0.920 46.043 45.100 0.039 0.000 0.775 190 G HN 0.535 nan 8.290 nan 0.000 0.545 191 T N -1.016 113.568 114.554 0.050 0.000 2.912 191 T HA 0.536 4.885 4.350 -0.000 0.000 0.299 191 T C 0.034 174.740 174.700 0.011 0.000 1.052 191 T CA -0.698 61.419 62.100 0.029 0.000 0.996 191 T CB 1.468 70.358 68.868 0.037 0.000 1.070 191 T HN -0.072 nan 8.240 nan 0.000 0.465 192 L N 3.248 124.442 121.223 -0.048 0.000 2.857 192 L HA 0.395 4.735 4.340 -0.000 0.000 0.249 192 L C 2.324 179.187 176.870 -0.011 0.000 1.172 192 L CA -0.147 54.620 54.840 -0.122 0.000 0.980 192 L CB 0.026 41.907 42.059 -0.297 0.000 1.299 192 L HN 0.799 nan 8.230 nan 0.000 0.535 193 A N 0.082 122.914 122.820 0.020 0.000 2.070 193 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 193 A C 2.013 179.615 177.584 0.030 0.000 1.159 193 A CA 1.305 53.351 52.037 0.015 0.000 0.656 193 A CB -0.057 18.949 19.000 0.011 0.000 0.800 193 A HN 0.313 nan 8.150 nan 0.000 0.453 194 E N -0.398 119.848 120.200 0.076 0.000 2.400 194 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 194 E C -0.208 176.348 176.600 -0.073 0.000 1.012 194 E CA 0.177 56.578 56.400 0.001 0.000 0.875 194 E CB -0.223 29.457 29.700 -0.034 0.000 0.859 194 E HN 0.760 nan 8.360 nan 0.000 0.498 195 H N 0.595 119.636 119.070 -0.048 0.000 2.551 195 H HA 0.229 4.784 4.556 -0.000 0.000 0.358 195 H C -0.413 174.891 175.328 -0.040 0.000 1.151 195 H CA -0.040 55.982 56.048 -0.043 0.000 1.374 195 H CB 0.616 30.307 29.762 -0.118 0.000 1.473 195 H HN -0.244 nan 8.280 nan 0.000 0.574 196 D N 1.553 122.031 120.400 0.130 0.000 2.349 196 D HA 0.294 4.934 4.640 -0.000 0.000 0.232 196 D C -0.402 175.979 176.300 0.135 0.000 1.071 196 D CA -0.282 53.785 54.000 0.111 0.000 0.832 196 D CB 0.687 41.643 40.800 0.259 0.000 1.086 196 D HN 0.314 nan 8.370 nan 0.000 0.504 197 I N 3.023 123.560 120.570 -0.056 0.000 2.378 197 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 197 I C -0.850 175.294 176.117 0.045 0.000 0.992 197 I CA -0.861 60.475 61.300 0.060 0.000 1.154 197 I CB 1.072 39.089 38.000 0.028 0.000 1.315 197 I HN 0.191 nan 8.210 nan 0.000 0.448 198 Y N 6.525 127.021 120.300 0.327 0.000 2.331 198 Y HA 0.650 5.200 4.550 -0.000 0.000 0.334 198 Y C -0.217 175.947 175.900 0.440 0.000 0.960 198 Y CA -0.685 57.682 58.100 0.445 0.000 1.130 198 Y CB 1.487 40.183 38.460 0.393 0.000 1.164 198 Y HN 0.300 nan 8.280 nan 0.000 0.458 199 I N 2.809 123.676 120.570 0.496 0.000 2.608 199 I HA 0.888 5.058 4.170 -0.000 0.000 0.295 199 I C -0.636 175.484 176.117 0.005 0.000 1.049 199 I CA -1.039 60.427 61.300 0.278 0.000 1.063 199 I CB 2.156 40.270 38.000 0.189 0.000 1.248 199 I HN 0.664 nan 8.210 nan 0.000 0.424 200 A N 3.666 126.504 122.820 0.031 0.000 2.520 200 A HA 0.994 5.314 4.320 -0.000 0.000 0.298 200 A C -0.258 177.356 177.584 0.050 0.000 1.051 200 A CA 0.075 52.053 52.037 -0.098 0.000 0.690 200 A CB 1.834 20.738 19.000 -0.160 0.000 1.281 200 A HN 1.139 nan 8.150 nan 0.000 0.402 201 G N 0.937 109.764 108.800 0.045 0.000 2.366 201 G HA2 0.213 4.173 3.960 -0.000 0.000 0.190 201 G HA3 0.213 4.173 3.960 -0.000 0.000 0.190 201 G C -1.092 173.864 174.900 0.093 0.000 1.299 201 G CA -0.926 44.227 45.100 0.088 0.000 1.056 201 G HN 0.821 nan 8.290 nan 0.000 0.468 202 R N 0.154 120.696 120.500 0.071 0.000 2.537 202 R HA 0.285 4.625 4.340 -0.000 0.000 0.280 202 R C 0.994 177.392 176.300 0.163 0.000 1.058 202 R CA -0.361 55.773 56.100 0.057 0.000 1.057 202 R CB 0.274 30.582 30.300 0.013 0.000 0.973 202 R HN 0.333 nan 8.270 nan 0.000 0.438 203 F N 1.641 121.513 119.950 -0.130 0.000 2.202 203 F HA -0.165 4.362 4.527 -0.000 0.000 0.301 203 F C 2.118 177.854 175.800 -0.107 0.000 1.082 203 F CA 1.236 59.148 58.000 -0.147 0.000 1.313 203 F CB -0.239 38.675 39.000 -0.144 0.000 1.024 203 F HN 0.501 nan 8.300 nan 0.000 0.495 204 E N -0.529 119.737 120.200 0.110 0.000 2.072 204 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 204 E C 2.400 179.007 176.600 0.011 0.000 0.985 204 E CA 0.678 57.104 56.400 0.043 0.000 0.801 204 E CB -0.653 29.059 29.700 0.021 0.000 0.750 204 E HN 0.272 nan 8.360 nan 0.000 0.452 205 M N 0.925 120.533 119.600 0.013 0.000 2.108 205 M HA -0.153 4.326 4.480 -0.000 0.000 0.261 205 M C 2.080 178.358 176.300 -0.037 0.000 1.066 205 M CA 1.879 57.175 55.300 -0.006 0.000 1.107 205 M CB -0.527 32.086 32.600 0.021 0.000 1.356 205 M HN 0.046 nan 8.290 nan 0.000 0.406 206 A N 0.249 123.039 122.820 -0.051 0.000 1.930 206 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 206 A C 2.263 179.865 177.584 0.030 0.000 1.175 206 A CA 1.918 53.900 52.037 -0.091 0.000 0.627 206 A CB -0.726 18.041 19.000 -0.388 0.000 0.815 206 A HN 0.634 nan 8.150 nan 0.000 0.443 207 K N -0.135 120.275 120.400 0.016 0.000 2.057 207 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 207 K C 1.866 178.464 176.600 -0.003 0.000 1.050 207 K CA 1.540 57.876 56.287 0.082 0.000 0.935 207 K CB -0.318 32.212 32.500 0.051 0.000 0.715 207 K HN 0.467 nan 8.250 nan 0.000 0.439 208 I N 1.486 122.027 120.570 -0.049 0.000 2.179 208 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 208 I C 2.597 178.584 176.117 -0.217 0.000 1.088 208 I CA 1.277 62.518 61.300 -0.099 0.000 1.357 208 I CB -0.386 37.566 38.000 -0.080 0.000 1.051 208 I HN 0.249 nan 8.210 nan 0.000 0.409 209 A N 0.835 123.477 122.820 -0.297 0.000 1.873 209 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 209 A C 2.424 179.571 177.584 -0.729 0.000 1.193 209 A CA 2.264 53.873 52.037 -0.713 0.000 0.629 209 A CB -0.789 17.891 19.000 -0.533 0.000 0.826 209 A HN 0.400 nan 8.150 nan 0.000 0.447 210 R N -0.364 119.979 120.500 -0.262 0.000 2.080 210 R HA -0.238 4.102 4.340 -0.000 0.000 0.236 210 R C 2.009 178.197 176.300 -0.186 0.000 1.137 210 R CA 2.291 58.270 56.100 -0.201 0.000 0.943 210 R CB -0.531 29.652 30.300 -0.196 0.000 0.846 210 R HN 0.545 nan 8.270 nan 0.000 0.431 211 D N -0.164 120.146 120.400 -0.150 0.000 2.097 211 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 211 D C 1.988 178.234 176.300 -0.091 0.000 0.989 211 D CA 1.212 55.150 54.000 -0.104 0.000 0.827 211 D CB -0.039 40.716 40.800 -0.075 0.000 0.966 211 D HN 0.262 nan 8.370 nan 0.000 0.456 212 L N -0.572 120.569 121.223 -0.137 0.000 2.056 212 L HA -0.080 4.260 4.340 -0.000 0.000 0.207 212 L C 2.133 179.047 176.870 0.072 0.000 1.078 212 L CA 0.882 55.685 54.840 -0.062 0.000 0.749 212 L CB -0.366 41.636 42.059 -0.095 0.000 0.901 212 L HN 0.073 nan 8.230 nan 0.000 0.433 213 F N -1.071 118.850 119.950 -0.048 0.000 2.113 213 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 213 F C 2.623 178.382 175.800 -0.069 0.000 1.103 213 F CA 0.684 58.646 58.000 -0.063 0.000 1.248 213 F CB -1.747 37.204 39.000 -0.081 0.000 0.999 213 F HN 0.130 nan 8.300 nan 0.000 0.475 214 C N -0.630 118.728 119.300 0.096 0.000 2.450 214 C HA -0.069 4.391 4.460 -0.000 0.000 0.279 214 C C 2.852 177.845 174.990 0.006 0.000 1.335 214 C CA 1.143 60.169 59.018 0.014 0.000 1.749 214 C CB -1.263 26.448 27.740 -0.049 0.000 1.963 214 C HN 0.415 nan 8.230 nan 0.000 0.501 215 S N 0.687 116.392 115.700 0.008 0.000 2.388 215 S HA -0.053 4.417 4.470 -0.000 0.000 0.223 215 S C 1.532 176.142 174.600 0.017 0.000 1.034 215 S CA 0.930 59.131 58.200 0.002 0.000 0.963 215 S CB -0.193 63.003 63.200 -0.007 0.000 0.827 215 S HN 0.614 nan 8.310 nan 0.000 0.481 216 E N 0.060 120.283 120.200 0.038 0.000 2.498 216 E HA 0.241 4.591 4.350 -0.000 0.000 0.203 216 E C 0.668 177.298 176.600 0.050 0.000 1.013 216 E CA 0.109 56.534 56.400 0.043 0.000 0.927 216 E CB 0.444 30.174 29.700 0.050 0.000 1.012 216 E HN 0.105 nan 8.360 nan 0.000 0.482 217 R N 0.285 120.818 120.500 0.054 0.000 2.538 217 R HA 0.184 4.524 4.340 -0.000 0.000 0.372 217 R C 0.090 176.396 176.300 0.010 0.000 0.950 217 R CA -0.266 55.851 56.100 0.029 0.000 1.168 217 R CB -0.068 30.238 30.300 0.010 0.000 1.542 217 R HN 0.018 nan 8.270 nan 0.000 0.536 218 N N 0.434 119.143 118.700 0.014 0.000 2.782 218 N HA -0.169 4.571 4.740 -0.000 0.000 0.251 218 N C -0.275 175.229 175.510 -0.011 0.000 1.101 218 N CA 0.950 54.000 53.050 0.000 0.000 0.764 218 N CB -0.671 37.816 38.487 0.001 0.000 1.122 218 N HN 0.321 nan 8.380 nan 0.000 0.561 219 A N 0.713 123.530 122.820 -0.005 0.000 2.483 219 A HA 0.232 4.552 4.320 -0.000 0.000 0.238 219 A C 0.773 178.324 177.584 -0.055 0.000 1.070 219 A CA 0.264 52.284 52.037 -0.029 0.000 0.770 219 A CB 0.422 19.425 19.000 0.005 0.000 1.008 219 A HN 0.225 nan 8.150 nan 0.000 0.497 220 R N 1.336 121.787 120.500 -0.081 0.000 2.234 220 R HA 0.083 4.423 4.340 -0.000 0.000 0.324 220 R C 0.774 176.967 176.300 -0.178 0.000 1.054 220 R CA -0.130 55.905 56.100 -0.108 0.000 0.912 220 R CB 0.896 31.138 30.300 -0.096 0.000 1.030 220 R HN 1.016 nan 8.270 nan 0.000 0.455 221 E N 2.585 122.674 120.200 -0.185 0.000 2.153 221 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 221 E C 0.828 177.227 176.600 -0.335 0.000 0.988 221 E CA 1.569 57.809 56.400 -0.267 0.000 0.811 221 E CB 0.245 29.811 29.700 -0.224 0.000 0.746 221 E HN 0.611 nan 8.360 nan 0.000 0.466 222 D N -0.460 119.788 120.400 -0.253 0.000 2.363 222 D HA -0.127 4.513 4.640 -0.000 0.000 0.226 222 D C 0.832 176.925 176.300 -0.344 0.000 1.020 222 D CA 0.274 54.133 54.000 -0.235 0.000 0.892 222 D CB 0.078 40.811 40.800 -0.111 0.000 0.900 222 D HN 0.045 nan 8.370 nan 0.000 0.531 223 R N 0.173 120.399 120.500 -0.456 0.000 2.652 223 R HA 0.284 4.623 4.340 -0.000 0.000 0.372 223 R C -0.410 175.322 176.300 -0.948 0.000 1.104 223 R CA -0.524 55.236 56.100 -0.565 0.000 1.072 223 R CB 0.154 30.336 30.300 -0.196 0.000 1.367 223 R HN 0.152 nan 8.270 nan 0.000 0.577 224 L N 1.125 121.668 121.223 -1.133 0.000 2.345 224 L HA 0.526 4.866 4.340 -0.000 0.000 0.274 224 L C -1.346 174.973 176.870 -0.918 0.000 0.999 224 L CA -0.507 53.823 54.840 -0.850 0.000 0.849 224 L CB 0.526 42.284 42.059 -0.502 0.000 1.220 224 L HN -0.159 nan 8.230 nan 0.000 0.422 225 F N 3.021 122.898 119.950 -0.122 0.000 2.458 225 F HA 0.941 5.468 4.527 -0.000 0.000 0.330 225 F C 0.892 176.857 175.800 0.275 0.000 1.082 225 F CA -0.793 57.225 58.000 0.031 0.000 0.995 225 F CB 2.163 41.047 39.000 -0.193 0.000 1.170 225 F HN 0.554 nan 8.300 nan 0.000 0.478 226 G N 1.267 110.314 108.800 0.412 0.000 2.473 226 G HA2 0.169 4.129 3.960 -0.000 0.000 0.298 226 G HA3 0.169 4.129 3.960 -0.000 0.000 0.298 226 G C -0.588 174.181 174.900 -0.219 0.000 1.575 226 G CA -0.772 44.304 45.100 -0.040 0.000 0.846 226 G HN 0.438 nan 8.290 nan 0.000 0.585 227 D N 0.906 121.133 120.400 -0.288 0.000 2.182 227 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 227 D C 2.669 178.757 176.300 -0.354 0.000 0.986 227 D CA 1.660 55.569 54.000 -0.152 0.000 0.847 227 D CB -0.001 40.761 40.800 -0.063 0.000 0.942 227 D HN 0.600 nan 8.370 nan 0.000 0.467 228 A N 0.386 122.683 122.820 -0.872 0.000 2.024 228 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 228 A C 1.684 178.796 177.584 -0.787 0.000 1.164 228 A CA 0.915 52.142 52.037 -1.349 0.000 0.643 228 A CB -0.892 17.252 19.000 -1.427 0.000 0.806 228 A HN 0.162 nan 8.150 nan 0.000 0.451 229 F N -0.303 119.499 119.950 -0.246 0.000 2.699 229 F HA 0.146 4.672 4.527 -0.000 0.000 0.298 229 F C 2.376 178.066 175.800 -0.184 0.000 1.154 229 F CA 0.133 58.027 58.000 -0.176 0.000 1.457 229 F CB -0.597 38.319 39.000 -0.140 0.000 1.106 229 F HN 0.255 nan 8.300 nan 0.000 0.585 230 A N -1.133 121.581 122.820 -0.178 0.000 2.072 230 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 230 A C 1.640 178.872 177.584 -0.587 0.000 1.156 230 A CA 0.794 52.593 52.037 -0.396 0.000 0.701 230 A CB -0.690 17.968 19.000 -0.570 0.000 0.816 230 A HN 0.290 nan 8.150 nan 0.000 0.458 231 F N -0.079 119.825 119.950 -0.076 0.000 2.298 231 F HA 0.274 4.801 4.527 -0.000 0.000 0.282 231 F C 0.968 176.773 175.800 0.007 0.000 1.045 231 F CA -0.172 57.824 58.000 -0.006 0.000 1.280 231 F CB -0.329 38.716 39.000 0.074 0.000 1.114 231 F HN 0.141 nan 8.300 nan 0.000 0.546 232 I N 0.000 120.663 120.570 0.155 0.000 2.984 232 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 232 I CA 0.000 61.364 61.300 0.107 0.000 1.566 232 I CB 0.000 38.063 38.000 0.105 0.000 1.214 232 I HN 0.000 nan 8.210 nan 0.000 0.494