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 1ncr_1_A DATA FIRST_RESID 1 DATA SEQUENCE NPVERYVDEV LNEVLVVPNI NQSHPTTSNA APVLDAAETG HTNKIQPEDT DATA SEQUENCE IETRYVQSSQ TLDEMSVESF LGRSGCIHES VLDIVDNYND QSFTKWNINL DATA SEQUENCE QEMAQIRRKF EMFTYARFDS EITMVPSVAA KDGHIGHIVM QYMYVPPGAP DATA SEQUENCE IPTTRDDYAW QSGTNASVFW QHGQPFPRFS LPFLSIASAY YMFYDGYDGD DATA SEQUENCE TYKSRYGTVV TNDMGTLCSR IVTSEQLHKV KVVTRIYHKA KHTKAWCPRP DATA SEQUENCE PRAVQYSHTH TTNYKLSSEV HNDVAIRPRT NLTTV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.531 175.510 0.036 0.000 1.280 1 N CA 0.000 53.065 53.050 0.026 0.000 0.885 1 N CB 0.000 38.504 38.487 0.029 0.000 1.341 2 P HA -0.050 nan 4.420 nan 0.000 0.228 2 P C 0.859 178.200 177.300 0.067 0.000 1.151 2 P CA 0.700 63.823 63.100 0.039 0.000 0.770 2 P CB 0.694 32.404 31.700 0.017 0.000 0.786 3 V N 0.041 119.995 119.914 0.068 0.000 2.949 3 V HA -0.015 4.105 4.120 0.000 0.000 0.245 3 V C 2.646 178.831 176.094 0.151 0.000 1.086 3 V CA 0.993 63.360 62.300 0.111 0.000 1.097 3 V CB -0.743 31.117 31.823 0.063 0.000 0.762 3 V HN 0.118 nan 8.190 nan 0.000 0.470 4 E N 0.719 120.972 120.200 0.089 0.000 2.152 4 E HA -0.171 4.179 4.350 0.000 0.000 0.192 4 E C 2.352 178.986 176.600 0.057 0.000 0.983 4 E CA 0.848 57.286 56.400 0.064 0.000 0.818 4 E CB 0.102 29.825 29.700 0.039 0.000 0.758 4 E HN 0.525 nan 8.360 nan 0.000 0.467 5 R N -0.575 119.967 120.500 0.070 0.000 2.115 5 R HA -0.134 4.206 4.340 0.000 0.000 0.226 5 R C 2.279 178.626 176.300 0.078 0.000 1.100 5 R CA 1.182 57.316 56.100 0.057 0.000 0.980 5 R CB -0.385 29.949 30.300 0.057 0.000 0.875 5 R HN 0.266 nan 8.270 nan 0.000 0.445 6 Y N 1.406 121.708 120.300 0.002 0.000 2.145 6 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 6 Y C 1.992 177.894 175.900 0.002 0.000 1.145 6 Y CA 1.181 59.283 58.100 0.003 0.000 1.148 6 Y CB -0.371 38.091 38.460 0.003 0.000 0.981 6 Y HN -0.258 nan 8.280 nan 0.000 0.507 7 V N 0.822 120.634 119.914 -0.169 0.000 2.407 7 V HA -0.298 3.822 4.120 0.000 0.000 0.248 7 V C 2.027 178.004 176.094 -0.194 0.000 1.055 7 V CA 2.215 64.369 62.300 -0.243 0.000 1.049 7 V CB -0.700 31.082 31.823 -0.068 0.000 0.662 7 V HN 0.390 nan 8.190 nan 0.000 0.455 8 D N -0.258 120.078 120.400 -0.107 0.000 2.178 8 D HA -0.142 4.498 4.640 0.000 0.000 0.201 8 D C 2.207 178.450 176.300 -0.095 0.000 0.980 8 D CA 1.059 55.013 54.000 -0.077 0.000 0.842 8 D CB -0.062 40.717 40.800 -0.035 0.000 0.948 8 D HN 0.577 nan 8.370 nan 0.000 0.472 9 E N 0.162 120.288 120.200 -0.123 0.000 2.046 9 E HA -0.085 4.265 4.350 0.000 0.000 0.190 9 E C 2.292 178.801 176.600 -0.152 0.000 0.982 9 E CA 0.487 56.823 56.400 -0.107 0.000 0.800 9 E CB 0.205 29.864 29.700 -0.068 0.000 0.756 9 E HN 0.064 nan 8.360 nan 0.000 0.449 10 V N 1.463 121.209 119.914 -0.280 0.000 2.407 10 V HA -0.217 3.903 4.120 0.000 0.000 0.248 10 V C 2.125 178.131 176.094 -0.147 0.000 1.055 10 V CA 1.398 63.548 62.300 -0.250 0.000 1.049 10 V CB -0.326 31.262 31.823 -0.393 0.000 0.662 10 V HN 0.268 nan 8.190 nan 0.000 0.455 11 L N -0.731 120.411 121.223 -0.135 0.000 2.509 11 L HA 0.206 4.546 4.340 0.000 0.000 0.222 11 L C 0.586 177.418 176.870 -0.064 0.000 1.123 11 L CA 0.339 55.127 54.840 -0.086 0.000 0.856 11 L CB -0.651 41.362 42.059 -0.076 0.000 0.985 11 L HN 0.466 nan 8.230 nan 0.000 0.456 12 N N 1.092 119.752 118.700 -0.066 0.000 2.756 12 N HA -0.184 4.556 4.740 0.000 0.000 0.248 12 N C -0.273 175.215 175.510 -0.037 0.000 1.062 12 N CA 0.358 53.380 53.050 -0.045 0.000 0.696 12 N CB -0.749 37.715 38.487 -0.037 0.000 0.946 12 N HN 0.497 nan 8.380 nan 0.000 0.548 13 E N -0.369 119.808 120.200 -0.039 0.000 3.385 13 E HA 0.124 4.475 4.350 0.000 0.000 0.206 13 E C 0.634 177.220 176.600 -0.024 0.000 0.997 13 E CA -0.207 56.175 56.400 -0.030 0.000 1.278 13 E CB 0.820 30.502 29.700 -0.031 0.000 1.165 13 E HN 0.142 nan 8.360 nan 0.000 0.452 14 V N 0.282 120.183 119.914 -0.022 0.000 2.407 14 V HA -0.062 4.058 4.120 0.000 0.000 0.245 14 V C 0.924 177.011 176.094 -0.012 0.000 1.041 14 V CA 1.128 63.419 62.300 -0.015 0.000 1.040 14 V CB -0.010 31.805 31.823 -0.013 0.000 0.671 14 V HN 0.374 nan 8.190 nan 0.000 0.455 15 L N 2.049 123.264 121.223 -0.013 0.000 2.337 15 L HA 0.468 4.808 4.340 0.000 0.000 0.269 15 L C -0.492 176.370 176.870 -0.012 0.000 1.018 15 L CA -0.517 54.316 54.840 -0.012 0.000 0.876 15 L CB 1.269 43.320 42.059 -0.013 0.000 1.236 15 L HN 0.104 nan 8.230 nan 0.000 0.436 16 V N 1.320 121.228 119.914 -0.010 0.000 2.785 16 V HA 0.624 4.744 4.120 0.000 0.000 0.300 16 V C 0.422 176.510 176.094 -0.009 0.000 1.062 16 V CA -0.726 61.568 62.300 -0.010 0.000 1.029 16 V CB 1.779 33.597 31.823 -0.007 0.000 1.024 16 V HN 0.445 nan 8.190 nan 0.000 0.477 17 V N 1.976 121.883 119.914 -0.011 0.000 2.617 17 V HA 0.708 4.828 4.120 0.000 0.000 0.298 17 V C -1.867 174.224 176.094 -0.005 0.000 1.048 17 V CA -1.686 60.608 62.300 -0.010 0.000 0.964 17 V CB 0.965 32.779 31.823 -0.015 0.000 1.004 17 V HN 1.026 nan 8.190 nan 0.000 0.466 18 P HA 0.190 nan 4.420 nan 0.000 0.270 18 P C -0.642 176.664 177.300 0.010 0.000 1.223 18 P CA -0.177 62.928 63.100 0.009 0.000 0.785 18 P CB 0.452 32.157 31.700 0.010 0.000 0.923 19 N N 0.753 119.472 118.700 0.031 0.000 2.408 19 N HA 0.254 4.994 4.740 0.000 0.000 0.260 19 N C 0.054 175.590 175.510 0.044 0.000 1.242 19 N CA -0.280 52.791 53.050 0.035 0.000 0.959 19 N CB 0.351 38.906 38.487 0.113 0.000 1.201 19 N HN 0.317 nan 8.380 nan 0.000 0.511 20 I N 1.648 122.234 120.570 0.027 0.000 2.336 20 I HA 0.230 4.400 4.170 0.000 0.000 0.292 20 I C 0.063 176.254 176.117 0.124 0.000 0.991 20 I CA -0.454 60.868 61.300 0.036 0.000 1.227 20 I CB 0.400 38.396 38.000 -0.007 0.000 1.366 20 I HN 0.333 nan 8.210 nan 0.000 0.466 21 N N 4.342 123.109 118.700 0.111 0.000 2.489 21 N HA 0.282 5.022 4.740 0.000 0.000 0.284 21 N C -0.237 175.306 175.510 0.055 0.000 1.158 21 N CA -0.722 52.413 53.050 0.142 0.000 0.965 21 N CB 0.990 39.509 38.487 0.052 0.000 1.195 21 N HN 0.507 nan 8.380 nan 0.000 0.506 22 Q N 1.059 120.882 119.800 0.038 0.000 2.337 22 Q HA 0.165 4.506 4.340 0.000 0.000 0.270 22 Q C -0.704 175.134 176.000 -0.270 0.000 1.002 22 Q CA -0.118 55.636 55.803 -0.081 0.000 0.888 22 Q CB 0.446 29.155 28.738 -0.048 0.000 1.222 22 Q HN 0.748 nan 8.270 nan 0.000 0.400 23 S N 3.305 118.789 115.700 -0.361 0.000 2.715 23 S HA 0.636 5.106 4.470 0.000 0.000 0.307 23 S C -0.879 173.313 174.600 -0.679 0.000 1.119 23 S CA -0.886 57.059 58.200 -0.426 0.000 0.937 23 S CB 1.557 64.659 63.200 -0.162 0.000 1.150 23 S HN 0.725 nan 8.310 nan 0.000 0.521 24 H N -0.327 118.748 119.070 0.008 0.000 2.907 24 H HA 0.595 5.151 4.556 0.000 0.000 0.361 24 H C -2.755 172.576 175.328 0.005 0.000 1.194 24 H CA -1.657 54.395 56.048 0.006 0.000 1.152 24 H CB 0.907 30.671 29.762 0.003 0.000 1.867 24 H HN 0.522 nan 8.280 nan 0.000 0.561 25 P HA 0.038 nan 4.420 nan 0.000 0.268 25 P C -0.218 177.121 177.300 0.066 0.000 1.205 25 P CA 0.079 63.223 63.100 0.073 0.000 0.771 25 P CB 0.685 32.419 31.700 0.057 0.000 0.858 26 T N -1.554 113.025 114.554 0.042 0.000 2.896 26 T HA 0.639 4.989 4.350 0.000 0.000 0.297 26 T C -0.802 173.911 174.700 0.021 0.000 1.108 26 T CA -0.656 61.465 62.100 0.033 0.000 1.004 26 T CB 1.373 70.260 68.868 0.032 0.000 1.159 26 T HN 0.290 nan 8.240 nan 0.000 0.499 27 T N 1.616 116.180 114.554 0.017 0.000 3.186 27 T HA 0.696 5.047 4.350 0.000 0.000 0.320 27 T C -0.966 173.740 174.700 0.011 0.000 0.955 27 T CA -0.691 61.417 62.100 0.012 0.000 1.030 27 T CB 0.961 69.835 68.868 0.010 0.000 1.013 27 T HN 1.021 nan 8.240 nan 0.000 0.454 28 S N 2.274 117.980 115.700 0.010 0.000 2.565 28 S HA 0.450 4.920 4.470 0.000 0.000 0.269 28 S C -0.352 174.253 174.600 0.007 0.000 1.153 28 S CA -0.813 57.392 58.200 0.009 0.000 0.835 28 S CB 0.990 64.196 63.200 0.010 0.000 1.122 28 S HN 0.607 nan 8.310 nan 0.000 0.462 29 N N 1.451 120.155 118.700 0.006 0.000 2.313 29 N HA 0.343 5.084 4.740 0.000 0.000 0.207 29 N C -0.072 175.442 175.510 0.006 0.000 1.141 29 N CA 0.111 53.165 53.050 0.006 0.000 0.830 29 N CB 0.431 38.921 38.487 0.005 0.000 1.008 29 N HN 0.666 nan 8.380 nan 0.000 0.481 30 A N 0.322 123.146 122.820 0.007 0.000 2.253 30 A HA 0.751 5.072 4.320 0.000 0.000 0.316 30 A C -0.169 177.419 177.584 0.007 0.000 1.327 30 A CA -0.806 51.235 52.037 0.007 0.000 0.917 30 A CB 0.210 19.214 19.000 0.007 0.000 1.162 30 A HN 0.341 nan 8.150 nan 0.000 0.535 31 A N 4.991 127.815 122.820 0.007 0.000 2.654 31 A HA 0.641 4.961 4.320 0.000 0.000 0.345 31 A C -1.707 175.882 177.584 0.007 0.000 1.368 31 A CA -1.364 50.677 52.037 0.007 0.000 0.895 31 A CB 0.158 19.162 19.000 0.006 0.000 1.143 31 A HN 0.527 nan 8.150 nan 0.000 0.490 32 P HA -0.179 nan 4.420 nan 0.000 0.216 32 P C 1.699 179.003 177.300 0.006 0.000 1.150 32 P CA 1.879 64.982 63.100 0.006 0.000 0.843 32 P CB -0.065 31.638 31.700 0.005 0.000 0.787 33 V N -4.065 115.852 119.914 0.005 0.000 3.026 33 V HA -0.082 4.038 4.120 0.000 0.000 0.265 33 V C 0.900 176.998 176.094 0.006 0.000 1.121 33 V CA 1.050 63.353 62.300 0.005 0.000 1.142 33 V CB -1.358 30.467 31.823 0.003 0.000 0.730 33 V HN -0.046 nan 8.190 nan 0.000 0.503 34 L N 0.991 122.218 121.223 0.007 0.000 2.309 34 L HA 0.759 5.099 4.340 0.000 0.000 0.282 34 L C -0.224 176.653 176.870 0.011 0.000 1.036 34 L CA -0.059 54.786 54.840 0.008 0.000 0.806 34 L CB 1.476 43.539 42.059 0.007 0.000 1.220 34 L HN 0.270 nan 8.230 nan 0.000 0.429 35 D N 1.248 121.656 120.400 0.013 0.000 3.376 35 D HA 0.713 5.353 4.640 0.000 0.000 0.344 35 D C -1.792 174.518 176.300 0.017 0.000 1.428 35 D CA -0.286 53.725 54.000 0.019 0.000 0.949 35 D CB 1.635 42.450 40.800 0.024 0.000 1.451 35 D HN 0.511 nan 8.370 nan 0.000 0.578 36 A N -0.106 122.728 122.820 0.023 0.000 2.599 36 A HA 0.654 4.974 4.320 0.000 0.000 0.281 36 A C 0.184 177.772 177.584 0.008 0.000 1.137 36 A CA 0.266 52.311 52.037 0.014 0.000 0.767 36 A CB 0.895 19.904 19.000 0.014 0.000 1.266 36 A HN 0.627 nan 8.150 nan 0.000 0.420 37 A N 1.659 124.479 122.820 -0.001 0.000 2.125 37 A HA -0.032 4.288 4.320 0.000 0.000 0.219 37 A C 1.479 179.042 177.584 -0.036 0.000 1.156 37 A CA 1.917 53.947 52.037 -0.012 0.000 0.671 37 A CB -0.264 18.730 19.000 -0.010 0.000 0.794 37 A HN 0.811 nan 8.150 nan 0.000 0.459 38 E N -0.274 119.907 120.200 -0.031 0.000 2.153 38 E HA -0.153 4.197 4.350 0.000 0.000 0.194 38 E C 2.162 178.714 176.600 -0.080 0.000 0.988 38 E CA 1.698 58.072 56.400 -0.043 0.000 0.811 38 E CB -0.558 29.125 29.700 -0.027 0.000 0.746 38 E HN 0.836 nan 8.360 nan 0.000 0.466 39 T N -2.939 111.560 114.554 -0.091 0.000 2.897 39 T HA -0.079 4.271 4.350 0.000 0.000 0.271 39 T C 1.790 176.231 174.700 -0.432 0.000 1.084 39 T CA 1.009 62.996 62.100 -0.188 0.000 1.123 39 T CB -0.338 68.487 68.868 -0.071 0.000 0.865 39 T HN 0.347 nan 8.240 nan 0.000 0.496 40 G N 0.890 109.514 108.800 -0.293 0.000 2.175 40 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 40 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 40 G C -0.063 174.681 174.900 -0.260 0.000 0.982 40 G CA 0.158 45.093 45.100 -0.274 0.000 0.641 40 G HN 0.772 nan 8.290 nan 0.000 0.527 41 H N 0.231 119.303 119.070 0.004 0.000 2.525 41 H HA 0.628 5.184 4.556 0.000 0.000 0.340 41 H C -0.036 175.293 175.328 0.001 0.000 1.168 41 H CA 0.142 56.193 56.048 0.004 0.000 1.247 41 H CB 1.242 31.007 29.762 0.005 0.000 1.568 41 H HN 0.086 nan 8.280 nan 0.000 0.536 42 T N 2.270 116.905 114.554 0.134 0.000 2.799 42 T HA 0.029 4.379 4.350 0.000 0.000 0.286 42 T C 0.807 175.541 174.700 0.057 0.000 0.973 42 T CA -0.750 61.390 62.100 0.066 0.000 1.035 42 T CB 0.527 69.419 68.868 0.041 0.000 0.932 42 T HN 0.396 nan 8.240 nan 0.000 0.469 43 N N 2.835 121.558 118.700 0.040 0.000 2.411 43 N HA -0.039 4.701 4.740 0.000 0.000 0.261 43 N C 0.551 176.072 175.510 0.017 0.000 1.248 43 N CA 0.072 53.139 53.050 0.029 0.000 0.885 43 N CB 0.564 39.062 38.487 0.019 0.000 1.062 43 N HN 0.298 nan 8.380 nan 0.000 0.471 44 K N 3.532 123.939 120.400 0.012 0.000 2.551 44 K HA 0.179 4.499 4.320 0.000 0.000 0.204 44 K C 0.408 177.009 176.600 0.002 0.000 1.033 44 K CA -0.414 55.876 56.287 0.004 0.000 1.187 44 K CB -0.622 31.877 32.500 -0.003 0.000 0.900 44 K HN 0.618 nan 8.250 nan 0.000 0.499 45 I N 1.820 122.392 120.570 0.003 0.000 2.752 45 I HA -0.122 4.048 4.170 0.000 0.000 0.287 45 I C 0.028 176.144 176.117 -0.001 0.000 1.188 45 I CA 0.371 61.672 61.300 0.001 0.000 1.427 45 I CB 0.492 38.493 38.000 0.002 0.000 1.365 45 I HN 0.088 nan 8.210 nan 0.000 0.585 46 Q N 8.306 128.105 119.800 -0.003 0.000 2.359 46 Q HA 0.392 4.732 4.340 0.000 0.000 0.275 46 Q C -1.832 174.164 176.000 -0.007 0.000 1.082 46 Q CA -1.823 53.977 55.803 -0.005 0.000 0.849 46 Q CB 1.039 29.775 28.738 -0.004 0.000 1.377 46 Q HN 0.429 nan 8.270 nan 0.000 0.452 47 P HA -0.199 nan 4.420 nan 0.000 0.216 47 P C 0.269 177.560 177.300 -0.015 0.000 1.150 47 P CA 1.473 64.566 63.100 -0.011 0.000 0.843 47 P CB 0.447 32.139 31.700 -0.013 0.000 0.787 48 E N -0.213 119.978 120.200 -0.016 0.000 2.331 48 E HA -0.149 4.201 4.350 0.000 0.000 0.199 48 E C 1.579 178.166 176.600 -0.022 0.000 1.008 48 E CA 1.061 57.446 56.400 -0.025 0.000 0.843 48 E CB -0.539 29.147 29.700 -0.024 0.000 0.761 48 E HN 0.384 nan 8.360 nan 0.000 0.507 49 D N -0.958 119.435 120.400 -0.012 0.000 2.305 49 D HA -0.036 4.604 4.640 0.000 0.000 0.206 49 D C 1.703 178.000 176.300 -0.004 0.000 0.974 49 D CA 1.430 55.426 54.000 -0.006 0.000 0.871 49 D CB 0.219 41.018 40.800 -0.002 0.000 0.947 49 D HN 0.319 nan 8.370 nan 0.000 0.516 50 T N -1.608 112.942 114.554 -0.006 0.000 3.001 50 T HA 0.259 4.609 4.350 0.000 0.000 0.251 50 T C 0.982 175.679 174.700 -0.005 0.000 1.040 50 T CA -0.318 61.780 62.100 -0.004 0.000 0.985 50 T CB 0.146 69.011 68.868 -0.004 0.000 1.011 50 T HN 0.220 nan 8.240 nan 0.000 0.509 51 I N -2.693 117.871 120.570 -0.010 0.000 3.195 51 I HA 0.638 4.808 4.170 0.000 0.000 0.313 51 I C -1.602 174.503 176.117 -0.020 0.000 1.237 51 I CA -1.446 59.848 61.300 -0.011 0.000 0.963 51 I CB 2.210 40.204 38.000 -0.011 0.000 1.278 51 I HN -0.258 nan 8.210 nan 0.000 0.460 52 E N 2.838 123.027 120.200 -0.018 0.000 2.052 52 E HA 0.280 4.630 4.350 0.000 0.000 0.283 52 E C -0.528 176.047 176.600 -0.041 0.000 1.071 52 E CA -0.396 55.983 56.400 -0.036 0.000 0.851 52 E CB 1.033 30.727 29.700 -0.009 0.000 1.066 52 E HN 0.700 nan 8.360 nan 0.000 0.396 53 T N 0.877 115.394 114.554 -0.062 0.000 2.927 53 T HA 0.503 4.853 4.350 0.000 0.000 0.281 53 T C 0.336 175.012 174.700 -0.041 0.000 0.998 53 T CA -1.077 60.997 62.100 -0.043 0.000 1.019 53 T CB 1.416 70.264 68.868 -0.034 0.000 1.061 53 T HN 0.471 nan 8.240 nan 0.000 0.518 54 R N -0.076 120.417 120.500 -0.011 0.000 2.606 54 R HA 0.547 4.888 4.340 0.000 0.000 0.249 54 R C -0.949 175.393 176.300 0.070 0.000 1.127 54 R CA -1.080 55.034 56.100 0.022 0.000 1.133 54 R CB 0.335 30.644 30.300 0.014 0.000 1.243 54 R HN 0.646 nan 8.270 nan 0.000 0.558 55 Y N 0.760 121.042 120.300 -0.030 0.000 2.316 55 Y HA 0.460 5.010 4.550 0.000 0.000 0.331 55 Y C -1.302 174.587 175.900 -0.018 0.000 1.083 55 Y CA -0.783 57.303 58.100 -0.024 0.000 1.206 55 Y CB 1.160 39.611 38.460 -0.014 0.000 1.195 55 Y HN 0.313 nan 8.280 nan 0.000 0.497 56 V N 6.590 126.178 119.914 -0.543 0.000 2.668 56 V HA 0.263 4.383 4.120 0.000 0.000 0.304 56 V C -0.980 174.782 176.094 -0.554 0.000 1.071 56 V CA -1.095 60.894 62.300 -0.520 0.000 0.894 56 V CB 1.876 33.569 31.823 -0.218 0.000 1.008 56 V HN 0.692 nan 8.190 nan 0.000 0.425 57 Q N 2.294 121.787 119.800 -0.512 0.000 2.337 57 Q HA 0.392 4.732 4.340 0.000 0.000 0.255 57 Q C -0.040 175.874 176.000 -0.144 0.000 0.997 57 Q CA -0.193 55.446 55.803 -0.274 0.000 0.925 57 Q CB 1.241 29.864 28.738 -0.191 0.000 1.212 57 Q HN 0.763 nan 8.270 nan 0.000 0.436 58 S N 1.148 116.795 115.700 -0.090 0.000 2.562 58 S HA 0.088 4.558 4.470 0.000 0.000 0.281 58 S C 0.598 175.172 174.600 -0.044 0.000 1.333 58 S CA -0.268 57.896 58.200 -0.059 0.000 1.052 58 S CB 0.909 64.086 63.200 -0.037 0.000 0.884 58 S HN 0.572 nan 8.310 nan 0.000 0.506 59 S N 1.208 116.884 115.700 -0.041 0.000 2.733 59 S HA 0.125 4.595 4.470 0.000 0.000 0.247 59 S C -0.101 174.482 174.600 -0.028 0.000 1.043 59 S CA -0.355 57.826 58.200 -0.032 0.000 1.066 59 S CB 0.384 63.563 63.200 -0.035 0.000 1.045 59 S HN 0.610 nan 8.310 nan 0.000 0.586 60 Q N 2.329 122.113 119.800 -0.028 0.000 2.354 60 Q HA 0.466 4.806 4.340 0.000 0.000 0.244 60 Q C 0.316 176.303 176.000 -0.021 0.000 0.969 60 Q CA 0.068 55.856 55.803 -0.024 0.000 0.885 60 Q CB 0.412 29.135 28.738 -0.024 0.000 1.241 60 Q HN 0.329 nan 8.270 nan 0.000 0.461 61 T N -2.094 112.448 114.554 -0.020 0.000 2.893 61 T HA 0.549 4.899 4.350 0.000 0.000 0.291 61 T C 0.157 174.846 174.700 -0.017 0.000 1.028 61 T CA -0.915 61.174 62.100 -0.018 0.000 0.995 61 T CB 0.618 69.475 68.868 -0.020 0.000 1.051 61 T HN 0.511 nan 8.240 nan 0.000 0.470 62 L N 1.138 122.351 121.223 -0.016 0.000 2.592 62 L HA 0.201 4.541 4.340 0.000 0.000 0.227 62 L C 1.343 178.205 176.870 -0.013 0.000 1.127 62 L CA -0.059 54.771 54.840 -0.016 0.000 0.884 62 L CB -0.498 41.550 42.059 -0.018 0.000 1.065 62 L HN 0.665 nan 8.230 nan 0.000 0.457 63 D N 1.009 121.401 120.400 -0.013 0.000 2.127 63 D HA -0.304 4.336 4.640 0.000 0.000 0.190 63 D C 1.930 178.229 176.300 -0.003 0.000 1.000 63 D CA 1.610 55.604 54.000 -0.010 0.000 0.839 63 D CB 0.034 40.826 40.800 -0.014 0.000 0.955 63 D HN 0.339 nan 8.370 nan 0.000 0.446 64 E N -0.600 119.599 120.200 -0.001 0.000 2.265 64 E HA -0.113 4.237 4.350 0.000 0.000 0.196 64 E C 1.489 178.106 176.600 0.027 0.000 0.996 64 E CA 0.535 56.941 56.400 0.011 0.000 0.832 64 E CB -0.012 29.693 29.700 0.007 0.000 0.756 64 E HN 0.301 nan 8.360 nan 0.000 0.491 65 M N 0.824 120.429 119.600 0.009 0.000 2.561 65 M HA 0.037 4.517 4.480 0.000 0.000 0.238 65 M C 0.623 176.923 176.300 -0.000 0.000 1.131 65 M CA -0.172 55.126 55.300 -0.003 0.000 1.046 65 M CB 0.390 32.971 32.600 -0.032 0.000 1.532 65 M HN -0.012 nan 8.290 nan 0.000 0.497 66 S N -0.576 115.132 115.700 0.013 0.000 2.584 66 S HA 0.146 4.616 4.470 0.000 0.000 0.270 66 S C 1.230 175.852 174.600 0.037 0.000 1.346 66 S CA -0.891 57.313 58.200 0.007 0.000 1.018 66 S CB 1.291 64.490 63.200 -0.002 0.000 0.899 66 S HN 0.087 nan 8.310 nan 0.000 0.542 67 V N 1.340 121.254 119.914 0.001 0.000 2.343 67 V HA -0.130 3.990 4.120 0.000 0.000 0.247 67 V C 2.815 178.911 176.094 0.003 0.000 1.051 67 V CA 2.373 64.673 62.300 -0.001 0.000 1.036 67 V CB -1.310 30.418 31.823 -0.158 0.000 0.654 67 V HN 1.019 nan 8.190 nan 0.000 0.451 68 E N 0.422 120.610 120.200 -0.020 0.000 2.085 68 E HA -0.234 4.116 4.350 0.000 0.000 0.194 68 E C 2.426 179.014 176.600 -0.020 0.000 0.994 68 E CA 1.872 58.258 56.400 -0.023 0.000 0.801 68 E CB -0.464 29.231 29.700 -0.008 0.000 0.743 68 E HN 0.507 nan 8.360 nan 0.000 0.453 69 S N -1.392 114.316 115.700 0.013 0.000 2.371 69 S HA -0.102 4.369 4.470 0.000 0.000 0.224 69 S C 1.788 176.414 174.600 0.043 0.000 1.029 69 S CA 0.887 59.098 58.200 0.018 0.000 0.978 69 S CB -0.589 62.632 63.200 0.035 0.000 0.833 69 S HN 0.426 nan 8.310 nan 0.000 0.466 70 F N 1.935 121.843 119.950 -0.070 0.000 2.171 70 F HA 0.165 4.692 4.527 0.000 0.000 0.300 70 F C 1.449 177.166 175.800 -0.138 0.000 1.090 70 F CA 1.356 59.314 58.000 -0.070 0.000 1.293 70 F CB -0.112 38.882 39.000 -0.011 0.000 1.013 70 F HN 0.211 nan 8.300 nan 0.000 0.486 71 L N -0.967 120.120 121.223 -0.225 0.000 2.728 71 L HA 0.295 4.635 4.340 0.000 0.000 0.238 71 L C 1.685 178.359 176.870 -0.327 0.000 1.143 71 L CA 0.391 54.956 54.840 -0.458 0.000 0.937 71 L CB -0.228 41.554 42.059 -0.462 0.000 1.225 71 L HN 0.147 nan 8.230 nan 0.000 0.507 72 G N 0.604 109.276 108.800 -0.212 0.000 3.591 72 G HA2 0.255 4.215 3.960 0.000 0.000 0.282 72 G HA3 0.255 4.215 3.960 0.000 0.000 0.282 72 G C 0.265 175.072 174.900 -0.155 0.000 1.238 72 G CA -0.296 44.704 45.100 -0.168 0.000 0.993 72 G HN 0.161 nan 8.290 nan 0.000 0.542 73 R N 0.153 120.545 120.500 -0.180 0.000 2.480 73 R HA 0.403 4.743 4.340 0.000 0.000 0.306 73 R C -0.323 175.903 176.300 -0.123 0.000 0.958 73 R CA -0.436 55.579 56.100 -0.143 0.000 0.861 73 R CB 1.788 32.003 30.300 -0.143 0.000 1.171 73 R HN 0.098 nan 8.270 nan 0.000 0.445 74 S N 1.373 117.016 115.700 -0.096 0.000 2.509 74 S HA 0.315 4.785 4.470 0.000 0.000 0.287 74 S C 0.006 174.636 174.600 0.051 0.000 1.248 74 S CA -0.082 58.094 58.200 -0.040 0.000 1.089 74 S CB 0.216 63.374 63.200 -0.069 0.000 0.900 74 S HN 0.706 nan 8.310 nan 0.000 0.496 75 G N 2.330 111.188 108.800 0.097 0.000 2.533 75 G HA2 0.441 4.402 3.960 0.000 0.000 0.304 75 G HA3 0.441 4.402 3.960 0.000 0.000 0.304 75 G C -0.650 174.262 174.900 0.021 0.000 1.263 75 G CA -0.615 44.550 45.100 0.108 0.000 0.964 75 G HN 0.806 nan 8.290 nan 0.000 0.479 76 C N 1.958 121.155 119.300 -0.172 0.000 2.648 76 C HA 0.405 4.865 4.460 0.000 0.000 0.419 76 C C 1.685 176.477 174.990 -0.330 0.000 1.352 76 C CA -0.118 58.520 59.018 -0.634 0.000 1.816 76 C CB -1.558 25.815 27.740 -0.610 0.000 2.598 76 C HN 0.611 nan 8.230 nan 0.000 0.598 77 I N 1.405 121.778 120.570 -0.328 0.000 4.327 77 I HA 0.456 4.626 4.170 0.000 0.000 0.331 77 I C -0.043 175.969 176.117 -0.175 0.000 1.348 77 I CA 0.042 61.249 61.300 -0.154 0.000 1.152 77 I CB -0.221 37.758 38.000 -0.036 0.000 1.151 77 I HN 0.728 nan 8.210 nan 0.000 0.410 78 H N 1.180 119.951 119.070 -0.498 0.000 3.094 78 H HA 0.440 4.996 4.556 0.000 0.000 0.335 78 H C -1.791 173.204 175.328 -0.555 0.000 1.254 78 H CA -0.619 55.016 56.048 -0.689 0.000 1.240 78 H CB 1.748 30.687 29.762 -1.371 0.000 1.936 78 H HN 0.183 nan 8.280 nan 0.000 0.536 79 E N 3.018 122.540 120.200 -1.129 0.000 2.437 79 E HA 0.246 4.597 4.350 0.000 0.000 0.238 79 E C -0.944 175.121 176.600 -0.891 0.000 0.969 79 E CA -0.632 55.306 56.400 -0.771 0.000 0.759 79 E CB 1.605 31.041 29.700 -0.439 0.000 1.283 79 E HN 0.394 nan 8.360 nan 0.000 0.416 80 S N 2.055 117.295 115.700 -0.768 0.000 2.528 80 S HA 0.273 4.743 4.470 0.000 0.000 0.277 80 S C -0.168 174.331 174.600 -0.167 0.000 1.297 80 S CA -0.425 57.559 58.200 -0.361 0.000 1.052 80 S CB 0.501 63.685 63.200 -0.027 0.000 0.917 80 S HN 0.246 nan 8.310 nan 0.000 0.492 81 V N 6.961 126.811 119.914 -0.105 0.000 2.487 81 V HA 0.472 4.592 4.120 0.000 0.000 0.298 81 V C -0.459 175.616 176.094 -0.031 0.000 1.028 81 V CA -0.636 61.626 62.300 -0.063 0.000 0.860 81 V CB 1.451 33.231 31.823 -0.072 0.000 0.991 81 V HN 0.791 nan 8.190 nan 0.000 0.427 82 L N 4.183 125.396 121.223 -0.017 0.000 2.353 82 L HA 0.551 4.891 4.340 0.000 0.000 0.270 82 L C -1.004 175.857 176.870 -0.016 0.000 1.003 82 L CA -0.241 54.584 54.840 -0.024 0.000 0.862 82 L CB 1.630 43.679 42.059 -0.016 0.000 1.221 82 L HN 0.593 nan 8.230 nan 0.000 0.430 83 D N 4.388 124.775 120.400 -0.022 0.000 2.453 83 D HA 0.275 4.915 4.640 0.000 0.000 0.238 83 D C -0.251 176.051 176.300 0.004 0.000 1.088 83 D CA -0.434 53.564 54.000 -0.002 0.000 0.854 83 D CB 1.159 41.956 40.800 -0.005 0.000 1.076 83 D HN 0.110 nan 8.370 nan 0.000 0.533 84 I N 5.311 125.900 120.570 0.032 0.000 2.406 84 I HA 0.025 4.195 4.170 0.000 0.000 0.293 84 I C 1.200 177.354 176.117 0.061 0.000 1.101 84 I CA 0.081 61.419 61.300 0.062 0.000 1.334 84 I CB 0.626 38.716 38.000 0.151 0.000 1.421 84 I HN 0.315 nan 8.210 nan 0.000 0.513 85 V N 5.464 125.406 119.914 0.047 0.000 2.721 85 V HA 0.027 4.147 4.120 0.000 0.000 0.236 85 V C 0.939 177.059 176.094 0.043 0.000 1.116 85 V CA 1.091 63.414 62.300 0.038 0.000 1.148 85 V CB -0.015 31.822 31.823 0.023 0.000 0.886 85 V HN 0.842 nan 8.190 nan 0.000 0.490 86 D N -2.472 117.956 120.400 0.047 0.000 2.480 86 D HA 0.105 4.745 4.640 0.000 0.000 0.276 86 D C -0.027 176.310 176.300 0.061 0.000 1.294 86 D CA -0.072 53.956 54.000 0.047 0.000 0.829 86 D CB -0.179 40.640 40.800 0.032 0.000 1.242 86 D HN 0.312 nan 8.370 nan 0.000 0.513 87 N N 0.310 119.056 118.700 0.078 0.000 2.664 87 N HA 0.032 4.772 4.740 0.000 0.000 0.268 87 N C -0.744 174.842 175.510 0.128 0.000 1.222 87 N CA -0.391 52.717 53.050 0.097 0.000 0.805 87 N CB 0.483 39.013 38.487 0.071 0.000 1.399 87 N HN -0.085 nan 8.380 nan 0.000 0.547 88 Y N 3.928 124.253 120.300 0.042 0.000 2.165 88 Y HA -0.113 4.438 4.550 0.000 0.000 0.286 88 Y C 1.655 177.607 175.900 0.086 0.000 1.155 88 Y CA 2.208 60.338 58.100 0.050 0.000 1.164 88 Y CB 0.034 38.512 38.460 0.030 0.000 0.978 88 Y HN 0.627 nan 8.280 nan 0.000 0.513 89 N N -0.478 118.325 118.700 0.171 0.000 2.166 89 N HA -0.189 4.551 4.740 0.000 0.000 0.186 89 N C 1.058 176.687 175.510 0.199 0.000 1.019 89 N CA 1.208 54.341 53.050 0.139 0.000 0.856 89 N CB -0.095 38.475 38.487 0.139 0.000 0.993 89 N HN 0.381 nan 8.380 nan 0.000 0.426 90 D N 0.491 120.985 120.400 0.156 0.000 2.213 90 D HA -0.045 4.596 4.640 0.000 0.000 0.205 90 D C 1.302 177.618 176.300 0.027 0.000 0.961 90 D CA 0.939 55.035 54.000 0.160 0.000 0.853 90 D CB 0.016 40.867 40.800 0.085 0.000 0.967 90 D HN 0.297 nan 8.370 nan 0.000 0.496 91 Q N 0.002 119.789 119.800 -0.021 0.000 2.319 91 Q HA 0.070 4.410 4.340 0.000 0.000 0.202 91 Q C 1.419 177.327 176.000 -0.153 0.000 0.896 91 Q CA 0.074 55.820 55.803 -0.095 0.000 0.942 91 Q CB 0.547 29.251 28.738 -0.057 0.000 1.083 91 Q HN 0.107 nan 8.270 nan 0.000 0.510 92 S N -0.076 115.506 115.700 -0.198 0.000 2.631 92 S HA 0.178 4.648 4.470 0.000 0.000 0.217 92 S C 0.066 174.658 174.600 -0.012 0.000 0.958 92 S CA -0.538 57.476 58.200 -0.310 0.000 0.920 92 S CB -0.281 62.399 63.200 -0.866 0.000 0.776 92 S HN 0.338 nan 8.310 nan 0.000 0.517 93 F N -1.671 118.201 119.950 -0.130 0.000 2.668 93 F HA 0.866 5.393 4.527 0.000 0.000 0.309 93 F C -0.785 175.061 175.800 0.076 0.000 1.117 93 F CA -0.746 57.243 58.000 -0.018 0.000 0.951 93 F CB 1.323 40.364 39.000 0.068 0.000 1.323 93 F HN -0.041 nan 8.300 nan 0.000 0.451 94 T N 0.536 115.109 114.554 0.033 0.000 2.665 94 T HA 0.663 5.013 4.350 0.000 0.000 0.303 94 T C -2.143 172.653 174.700 0.161 0.000 1.334 94 T CA -0.665 61.393 62.100 -0.070 0.000 1.011 94 T CB 1.713 70.565 68.868 -0.026 0.000 1.573 94 T HN 1.157 nan 8.240 nan 0.000 0.492 95 K N 0.110 120.591 120.400 0.135 0.000 2.536 95 K HA 0.688 5.008 4.320 0.000 0.000 0.269 95 K C -2.197 174.554 176.600 0.251 0.000 0.965 95 K CA -1.071 55.331 56.287 0.193 0.000 0.860 95 K CB 1.992 34.565 32.500 0.122 0.000 1.423 95 K HN 0.548 nan 8.250 nan 0.000 0.438 96 W N 2.491 123.793 121.300 0.002 0.000 3.097 96 W HA 0.367 5.027 4.660 0.000 0.000 0.335 96 W C -1.566 174.897 176.519 -0.092 0.000 1.114 96 W CA -0.864 56.427 57.345 -0.089 0.000 1.231 96 W CB 1.590 30.875 29.460 -0.291 0.000 1.388 96 W HN 0.780 nan 8.180 nan 0.000 0.485 97 N N 6.407 124.784 118.700 -0.539 0.000 2.415 97 N HA 0.175 4.916 4.740 0.000 0.000 0.250 97 N C 0.150 174.882 175.510 -1.295 0.000 1.127 97 N CA -0.265 52.416 53.050 -0.616 0.000 0.945 97 N CB 0.318 38.611 38.487 -0.324 0.000 1.196 97 N HN 0.438 nan 8.380 nan 0.000 0.499 98 I N 3.112 122.916 120.570 -1.277 0.000 2.826 98 I HA -0.174 3.996 4.170 0.000 0.000 0.295 98 I C 0.150 175.721 176.117 -0.910 0.000 1.213 98 I CA 0.542 60.920 61.300 -1.536 0.000 1.436 98 I CB -0.130 37.457 38.000 -0.688 0.000 1.348 98 I HN 0.723 nan 8.210 nan 0.000 0.570 99 N N 4.831 123.071 118.700 -0.767 0.000 3.265 99 N HA 0.293 5.033 4.740 0.000 0.000 0.235 99 N C -1.100 174.325 175.510 -0.142 0.000 1.343 99 N CA -0.875 51.985 53.050 -0.317 0.000 0.904 99 N CB 0.797 39.140 38.487 -0.241 0.000 1.492 99 N HN 0.422 nan 8.380 nan 0.000 0.504 100 L N 0.346 121.435 121.223 -0.222 0.000 2.984 100 L HA 0.344 4.685 4.340 0.000 0.000 0.246 100 L C 0.633 177.377 176.870 -0.210 0.000 1.268 100 L CA -0.116 54.598 54.840 -0.209 0.000 1.054 100 L CB -0.014 41.831 42.059 -0.358 0.000 1.393 100 L HN 0.599 nan 8.230 nan 0.000 0.532 101 Q N -0.606 119.051 119.800 -0.238 0.000 2.246 101 Q HA 0.081 4.421 4.340 0.000 0.000 0.222 101 Q C 1.049 176.909 176.000 -0.233 0.000 0.851 101 Q CA 0.214 55.824 55.803 -0.323 0.000 0.945 101 Q CB 1.033 29.461 28.738 -0.517 0.000 1.122 101 Q HN 0.532 nan 8.270 nan 0.000 0.508 102 E N -0.121 120.025 120.200 -0.089 0.000 2.299 102 E HA 0.048 4.398 4.350 0.000 0.000 0.193 102 E C 0.118 176.685 176.600 -0.056 0.000 0.998 102 E CA 0.523 56.903 56.400 -0.033 0.000 0.851 102 E CB 0.474 30.226 29.700 0.087 0.000 0.795 102 E HN 0.111 nan 8.360 nan 0.000 0.492 103 M N -0.241 119.317 119.600 -0.071 0.000 2.167 103 M HA 0.323 4.803 4.480 0.000 0.000 0.333 103 M C 0.605 176.884 176.300 -0.036 0.000 1.030 103 M CA -0.451 54.815 55.300 -0.056 0.000 0.963 103 M CB 1.167 33.722 32.600 -0.075 0.000 1.589 103 M HN -0.072 nan 8.290 nan 0.000 0.431 104 A N 3.341 126.183 122.820 0.037 0.000 1.908 104 A HA -0.191 4.129 4.320 0.000 0.000 0.218 104 A C 1.879 179.547 177.584 0.140 0.000 1.181 104 A CA 1.687 53.826 52.037 0.171 0.000 0.627 104 A CB -0.353 18.796 19.000 0.249 0.000 0.818 104 A HN 0.882 nan 8.150 nan 0.000 0.445 105 Q N -0.701 119.132 119.800 0.056 0.000 2.030 105 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 105 Q C 2.135 178.132 176.000 -0.005 0.000 0.986 105 Q CA 1.960 57.776 55.803 0.022 0.000 0.843 105 Q CB -0.519 28.212 28.738 -0.012 0.000 0.904 105 Q HN 0.945 nan 8.270 nan 0.000 0.420 106 I N -1.775 118.787 120.570 -0.012 0.000 2.617 106 I HA -0.087 4.083 4.170 0.000 0.000 0.256 106 I C 2.324 178.491 176.117 0.084 0.000 1.167 106 I CA 1.085 62.372 61.300 -0.022 0.000 1.469 106 I CB -0.321 37.704 38.000 0.042 0.000 1.098 106 I HN -0.036 nan 8.210 nan 0.000 0.436 107 R N 1.446 121.992 120.500 0.076 0.000 2.073 107 R HA -0.173 4.167 4.340 0.000 0.000 0.234 107 R C 2.619 179.021 176.300 0.170 0.000 1.134 107 R CA 1.683 57.819 56.100 0.059 0.000 0.952 107 R CB -0.344 29.822 30.300 -0.224 0.000 0.850 107 R HN 0.403 nan 8.270 nan 0.000 0.433 108 R N 0.596 121.241 120.500 0.242 0.000 2.096 108 R HA -0.119 4.222 4.340 0.000 0.000 0.235 108 R C 1.976 178.404 176.300 0.213 0.000 1.127 108 R CA 1.823 58.105 56.100 0.304 0.000 0.968 108 R CB 0.036 30.481 30.300 0.243 0.000 0.861 108 R HN 0.213 nan 8.270 nan 0.000 0.440 109 K N -0.660 119.795 120.400 0.092 0.000 2.057 109 K HA -0.122 4.198 4.320 0.000 0.000 0.206 109 K C 1.959 178.666 176.600 0.178 0.000 1.050 109 K CA 1.339 57.651 56.287 0.042 0.000 0.935 109 K CB -0.172 32.060 32.500 -0.447 0.000 0.715 109 K HN 0.127 nan 8.250 nan 0.000 0.439 110 F N 2.059 122.132 119.950 0.205 0.000 2.146 110 F HA -0.096 4.431 4.527 0.000 0.000 0.298 110 F C 1.803 177.835 175.800 0.387 0.000 1.096 110 F CA 1.214 59.397 58.000 0.304 0.000 1.275 110 F CB -0.239 38.857 39.000 0.161 0.000 1.008 110 F HN 0.043 nan 8.300 nan 0.000 0.480 111 E N -0.397 120.081 120.200 0.463 0.000 2.526 111 E HA -0.107 4.243 4.350 0.000 0.000 0.198 111 E C 1.522 178.381 176.600 0.432 0.000 1.091 111 E CA 0.182 56.873 56.400 0.484 0.000 0.880 111 E CB -0.380 29.576 29.700 0.427 0.000 0.873 111 E HN 0.473 nan 8.360 nan 0.000 0.527 112 M N 0.123 119.845 119.600 0.202 0.000 2.494 112 M HA 0.149 4.629 4.480 0.000 0.000 0.232 112 M C -0.633 175.303 176.300 -0.606 0.000 1.137 112 M CA 0.436 55.608 55.300 -0.213 0.000 1.012 112 M CB 0.351 32.740 32.600 -0.352 0.000 1.567 112 M HN -0.043 nan 8.290 nan 0.000 0.486 113 F N -2.343 117.791 119.950 0.306 0.000 2.613 113 F HA 0.313 4.840 4.527 0.000 0.000 0.314 113 F C 1.147 177.142 175.800 0.326 0.000 1.075 113 F CA -0.859 57.309 58.000 0.279 0.000 0.945 113 F CB 1.238 40.427 39.000 0.315 0.000 1.310 113 F HN -0.318 nan 8.300 nan 0.000 0.467 114 T N -0.632 114.146 114.554 0.372 0.000 2.976 114 T HA 0.054 4.404 4.350 0.000 0.000 0.257 114 T C -0.705 173.974 174.700 -0.035 0.000 1.051 114 T CA 1.225 63.378 62.100 0.089 0.000 1.141 114 T CB -0.121 68.547 68.868 -0.333 0.000 0.881 114 T HN 0.308 nan 8.240 nan 0.000 0.461 115 Y N -0.056 120.539 120.300 0.493 0.000 2.512 115 Y HA 0.706 5.256 4.550 0.000 0.000 0.348 115 Y C -0.308 175.942 175.900 0.582 0.000 0.990 115 Y CA -1.896 56.443 58.100 0.399 0.000 1.033 115 Y CB 1.701 40.253 38.460 0.152 0.000 1.259 115 Y HN 0.044 nan 8.280 nan 0.000 0.461 116 A N 2.728 125.944 122.820 0.660 0.000 2.520 116 A HA 0.842 5.162 4.320 0.000 0.000 0.298 116 A C -1.468 176.363 177.584 0.413 0.000 1.051 116 A CA -0.897 51.512 52.037 0.620 0.000 0.690 116 A CB 1.943 21.381 19.000 0.730 0.000 1.281 116 A HN 0.780 nan 8.150 nan 0.000 0.402 117 R N 1.561 122.225 120.500 0.274 0.000 2.513 117 R HA 0.777 5.117 4.340 0.000 0.000 0.301 117 R C -1.679 174.594 176.300 -0.044 0.000 0.968 117 R CA -0.438 55.463 56.100 -0.331 0.000 0.872 117 R CB 0.973 31.015 30.300 -0.430 0.000 1.177 117 R HN 1.084 nan 8.270 nan 0.000 0.444 118 F N -0.182 119.780 119.950 0.021 0.000 2.770 118 F HA 0.436 4.963 4.527 0.000 0.000 0.313 118 F C -1.535 174.440 175.800 0.292 0.000 1.154 118 F CA -1.373 56.724 58.000 0.162 0.000 0.923 118 F CB 0.782 39.918 39.000 0.226 0.000 1.301 118 F HN 0.243 nan 8.300 nan 0.000 0.449 119 D N 0.873 121.548 120.400 0.457 0.000 2.340 119 D HA 0.612 5.252 4.640 0.000 0.000 0.251 119 D C -0.789 175.742 176.300 0.386 0.000 1.080 119 D CA -0.183 54.033 54.000 0.360 0.000 0.971 119 D CB 1.961 42.922 40.800 0.268 0.000 1.137 119 D HN 0.578 nan 8.370 nan 0.000 0.475 120 S N -0.201 115.658 115.700 0.265 0.000 2.566 120 S HA 0.367 4.837 4.470 0.000 0.000 0.298 120 S C -0.561 173.998 174.600 -0.068 0.000 1.083 120 S CA -0.837 57.426 58.200 0.104 0.000 0.978 120 S CB 2.373 65.740 63.200 0.279 0.000 1.073 120 S HN 0.413 nan 8.310 nan 0.000 0.491 121 E N 1.717 121.768 120.200 -0.248 0.000 2.185 121 E HA 0.470 4.820 4.350 0.000 0.000 0.261 121 E C -1.615 174.787 176.600 -0.330 0.000 0.879 121 E CA -0.574 55.679 56.400 -0.245 0.000 0.756 121 E CB 0.713 30.289 29.700 -0.206 0.000 1.152 121 E HN 0.353 nan 8.360 nan 0.000 0.416 122 I N 3.222 123.503 120.570 -0.482 0.000 2.377 122 I HA 0.267 4.437 4.170 0.000 0.000 0.293 122 I C -0.270 175.548 176.117 -0.498 0.000 0.987 122 I CA -0.150 60.843 61.300 -0.513 0.000 1.185 122 I CB 2.097 39.635 38.000 -0.770 0.000 1.341 122 I HN 0.392 nan 8.210 nan 0.000 0.455 123 T N 7.210 121.618 114.554 -0.244 0.000 2.848 123 T HA 0.620 4.970 4.350 0.000 0.000 0.285 123 T C -0.321 174.322 174.700 -0.094 0.000 0.995 123 T CA -0.614 61.385 62.100 -0.169 0.000 0.970 123 T CB 1.204 69.978 68.868 -0.156 0.000 0.976 123 T HN 0.318 nan 8.240 nan 0.000 0.441 124 M N 2.615 122.139 119.600 -0.126 0.000 2.364 124 M HA 0.552 5.032 4.480 0.000 0.000 0.334 124 M C -0.872 175.321 176.300 -0.178 0.000 1.107 124 M CA -0.980 54.224 55.300 -0.161 0.000 0.988 124 M CB 2.174 34.577 32.600 -0.328 0.000 1.673 124 M HN 0.232 nan 8.290 nan 0.000 0.441 125 V N 4.288 124.106 119.914 -0.159 0.000 2.289 125 V HA 0.372 4.492 4.120 0.000 0.000 0.272 125 V C -2.483 173.545 176.094 -0.110 0.000 1.026 125 V CA -1.467 60.718 62.300 -0.193 0.000 0.807 125 V CB 0.752 32.382 31.823 -0.322 0.000 1.044 125 V HN 0.626 nan 8.190 nan 0.000 0.443 126 P HA 0.488 nan 4.420 nan 0.000 0.288 126 P C -0.717 176.567 177.300 -0.026 0.000 1.267 126 P CA -0.351 62.622 63.100 -0.212 0.000 0.815 126 P CB 1.367 32.703 31.700 -0.606 0.000 0.989 127 S N 0.706 116.440 115.700 0.056 0.000 2.672 127 S HA 0.470 4.940 4.470 0.000 0.000 0.291 127 S C -0.681 173.986 174.600 0.111 0.000 1.145 127 S CA -0.776 57.494 58.200 0.118 0.000 1.013 127 S CB 0.495 63.748 63.200 0.088 0.000 1.017 127 S HN 0.085 nan 8.310 nan 0.000 0.487 128 V N 2.724 122.718 119.914 0.132 0.000 2.348 128 V HA 0.673 4.793 4.120 0.000 0.000 0.270 128 V C 0.670 176.795 176.094 0.052 0.000 1.037 128 V CA -0.481 61.871 62.300 0.086 0.000 0.872 128 V CB 0.520 32.375 31.823 0.053 0.000 1.002 128 V HN 1.108 nan 8.190 nan 0.000 0.464 129 A N 4.489 127.338 122.820 0.049 0.000 2.309 129 A HA 0.730 5.050 4.320 0.000 0.000 0.290 129 A C 0.667 178.278 177.584 0.045 0.000 1.206 129 A CA -0.191 51.871 52.037 0.041 0.000 0.850 129 A CB 0.521 19.543 19.000 0.036 0.000 1.118 129 A HN 1.247 nan 8.150 nan 0.000 0.523 130 A N 3.349 126.193 122.820 0.040 0.000 2.539 130 A HA 0.342 4.662 4.320 0.000 0.000 0.306 130 A C 1.000 178.625 177.584 0.069 0.000 1.392 130 A CA -0.331 51.739 52.037 0.055 0.000 1.060 130 A CB -0.260 18.761 19.000 0.035 0.000 1.134 130 A HN 0.902 nan 8.150 nan 0.000 0.542 131 K N 0.744 121.194 120.400 0.083 0.000 2.155 131 K HA -0.066 4.254 4.320 0.000 0.000 0.203 131 K C 0.133 176.796 176.600 0.104 0.000 1.052 131 K CA 1.384 57.718 56.287 0.079 0.000 0.948 131 K CB 0.233 32.775 32.500 0.071 0.000 0.728 131 K HN 0.604 nan 8.250 nan 0.000 0.448 132 D N -1.829 118.669 120.400 0.163 0.000 2.433 132 D HA 0.130 4.770 4.640 0.000 0.000 0.211 132 D C 1.050 177.555 176.300 0.341 0.000 1.114 132 D CA 0.647 54.792 54.000 0.241 0.000 0.837 132 D CB 1.574 42.529 40.800 0.259 0.000 0.984 132 D HN 0.352 nan 8.370 nan 0.000 0.505 133 G N 0.146 109.080 108.800 0.224 0.000 3.435 133 G HA2 -0.169 3.791 3.960 0.000 0.000 0.197 133 G HA3 -0.169 3.791 3.960 0.000 0.000 0.197 133 G C -0.076 174.814 174.900 -0.016 0.000 1.497 133 G CA -0.618 44.551 45.100 0.114 0.000 1.043 133 G HN 0.320 nan 8.290 nan 0.000 0.466 134 H N 0.319 119.212 119.070 -0.295 0.000 2.615 134 H HA 0.778 5.334 4.556 0.000 0.000 0.346 134 H C 1.314 176.574 175.328 -0.114 0.000 1.200 134 H CA -0.525 55.373 56.048 -0.251 0.000 1.264 134 H CB 1.178 30.693 29.762 -0.412 0.000 1.699 134 H HN 0.547 nan 8.280 nan 0.000 0.567 135 I N -3.104 117.500 120.570 0.056 0.000 4.240 135 I HA 0.484 4.654 4.170 0.000 0.000 0.331 135 I C 1.008 177.138 176.117 0.022 0.000 1.381 135 I CA 0.143 61.449 61.300 0.010 0.000 1.136 135 I CB 0.257 38.198 38.000 -0.098 0.000 1.137 135 I HN 0.785 nan 8.210 nan 0.000 0.411 136 G N 2.713 111.550 108.800 0.062 0.000 2.582 136 G HA2 -0.366 3.595 3.960 0.000 0.000 0.288 136 G HA3 -0.366 3.595 3.960 0.000 0.000 0.288 136 G C -0.188 174.807 174.900 0.158 0.000 1.247 136 G CA 0.685 45.840 45.100 0.093 0.000 0.972 136 G HN 0.795 nan 8.290 nan 0.000 0.557 137 H N 0.393 119.491 119.070 0.046 0.000 2.673 137 H HA 0.500 5.056 4.556 0.000 0.000 0.293 137 H C -0.292 175.074 175.328 0.063 0.000 1.065 137 H CA -1.124 54.969 56.048 0.075 0.000 1.236 137 H CB 0.091 29.875 29.762 0.035 0.000 1.389 137 H HN 0.277 nan 8.280 nan 0.000 0.481 138 I N 6.683 127.230 120.570 -0.038 0.000 2.315 138 I HA 0.117 4.287 4.170 0.000 0.000 0.291 138 I C -0.081 175.909 176.117 -0.211 0.000 1.006 138 I CA -0.495 60.750 61.300 -0.092 0.000 1.265 138 I CB 1.284 39.297 38.000 0.023 0.000 1.387 138 I HN 0.340 nan 8.210 nan 0.000 0.475 139 V N 7.399 127.197 119.914 -0.193 0.000 2.487 139 V HA 0.492 4.612 4.120 0.000 0.000 0.298 139 V C 0.153 176.262 176.094 0.025 0.000 1.028 139 V CA -0.665 61.559 62.300 -0.127 0.000 0.860 139 V CB 2.117 33.840 31.823 -0.166 0.000 0.991 139 V HN 0.565 nan 8.190 nan 0.000 0.427 140 M N 3.959 123.643 119.600 0.138 0.000 2.578 140 M HA 0.563 5.043 4.480 0.000 0.000 0.321 140 M C -0.553 175.626 176.300 -0.201 0.000 1.182 140 M CA -0.419 54.862 55.300 -0.031 0.000 0.965 140 M CB 1.703 34.324 32.600 0.034 0.000 1.694 140 M HN 0.772 nan 8.290 nan 0.000 0.461 141 Q N 1.756 121.245 119.800 -0.517 0.000 2.321 141 Q HA 0.493 4.833 4.340 0.000 0.000 0.270 141 Q C -2.220 173.404 176.000 -0.627 0.000 1.032 141 Q CA -0.405 54.998 55.803 -0.666 0.000 0.784 141 Q CB 1.794 30.152 28.738 -0.633 0.000 1.264 141 Q HN 0.624 nan 8.270 nan 0.000 0.448 142 Y N 3.066 123.294 120.300 -0.120 0.000 2.328 142 Y HA 0.473 5.023 4.550 0.000 0.000 0.336 142 Y C -0.197 175.722 175.900 0.033 0.000 0.960 142 Y CA -0.682 57.447 58.100 0.049 0.000 1.134 142 Y CB 1.892 40.406 38.460 0.090 0.000 1.166 142 Y HN 0.586 nan 8.280 nan 0.000 0.464 143 M N 4.284 124.039 119.600 0.258 0.000 2.326 143 M HA 0.402 4.882 4.480 0.000 0.000 0.306 143 M C -1.964 174.453 176.300 0.195 0.000 1.054 143 M CA -1.017 54.384 55.300 0.168 0.000 0.922 143 M CB 1.436 34.114 32.600 0.130 0.000 1.632 143 M HN 0.710 nan 8.290 nan 0.000 0.436 144 Y N 5.380 125.684 120.300 0.007 0.000 2.425 144 Y HA 0.499 5.049 4.550 0.000 0.000 0.347 144 Y C -1.419 174.453 175.900 -0.047 0.000 0.976 144 Y CA -0.752 57.345 58.100 -0.005 0.000 1.190 144 Y CB 0.716 39.167 38.460 -0.015 0.000 1.136 144 Y HN 0.409 nan 8.280 nan 0.000 0.517 145 V N 10.435 130.177 119.914 -0.286 0.000 2.288 145 V HA 0.297 4.417 4.120 0.000 0.000 0.266 145 V C -2.118 173.608 176.094 -0.613 0.000 1.048 145 V CA -1.962 60.092 62.300 -0.410 0.000 0.842 145 V CB 0.562 32.238 31.823 -0.245 0.000 1.064 145 V HN 0.710 nan 8.190 nan 0.000 0.472 146 P HA 0.151 nan 4.420 nan 0.000 0.270 146 P C -2.475 174.639 177.300 -0.310 0.000 1.223 146 P CA -1.193 61.526 63.100 -0.634 0.000 0.785 146 P CB -0.154 31.249 31.700 -0.495 0.000 0.923 147 P HA -0.039 nan 4.420 nan 0.000 0.260 147 P C 0.832 178.052 177.300 -0.134 0.000 1.185 147 P CA 1.217 64.229 63.100 -0.146 0.000 0.763 147 P CB -0.042 31.589 31.700 -0.115 0.000 0.776 148 G N 2.431 111.156 108.800 -0.124 0.000 2.436 148 G HA2 -0.135 3.825 3.960 0.000 0.000 0.204 148 G HA3 -0.135 3.825 3.960 0.000 0.000 0.204 148 G C 0.348 175.182 174.900 -0.109 0.000 1.026 148 G CA 0.018 45.056 45.100 -0.102 0.000 0.658 148 G HN 0.832 nan 8.290 nan 0.000 0.499 149 A N 2.575 125.308 122.820 -0.147 0.000 2.483 149 A HA 0.589 4.909 4.320 0.000 0.000 0.238 149 A C -1.234 176.256 177.584 -0.157 0.000 1.070 149 A CA 0.017 51.959 52.037 -0.158 0.000 0.770 149 A CB -0.183 18.690 19.000 -0.212 0.000 1.008 149 A HN 0.429 nan 8.150 nan 0.000 0.497 150 P HA 0.166 nan 4.420 nan 0.000 0.267 150 P C -0.775 176.388 177.300 -0.228 0.000 1.205 150 P CA 0.463 63.472 63.100 -0.151 0.000 0.765 150 P CB 0.377 32.003 31.700 -0.123 0.000 0.828 151 I N 6.227 126.692 120.570 -0.175 0.000 2.325 151 I HA 0.189 4.360 4.170 0.000 0.000 0.291 151 I C -1.536 174.451 176.117 -0.216 0.000 1.019 151 I CA -2.502 58.678 61.300 -0.199 0.000 1.302 151 I CB 1.269 39.202 38.000 -0.112 0.000 1.401 151 I HN 0.199 nan 8.210 nan 0.000 0.485 152 P HA 0.004 nan 4.420 nan 0.000 0.266 152 P C 0.317 177.595 177.300 -0.038 0.000 1.195 152 P CA 0.071 62.931 63.100 -0.400 0.000 0.768 152 P CB 0.690 31.747 31.700 -1.072 0.000 0.838 153 T N -2.144 112.421 114.554 0.019 0.000 3.084 153 T HA 0.238 4.588 4.350 0.000 0.000 0.270 153 T C 0.461 175.267 174.700 0.177 0.000 1.008 153 T CA 0.034 62.241 62.100 0.179 0.000 0.900 153 T CB -0.381 68.556 68.868 0.115 0.000 1.084 153 T HN 0.643 nan 8.240 nan 0.000 0.538 154 T N -0.789 113.669 114.554 -0.159 0.000 2.821 154 T HA 0.439 4.789 4.350 0.000 0.000 0.306 154 T C 0.686 174.957 174.700 -0.715 0.000 1.313 154 T CA -1.031 60.839 62.100 -0.383 0.000 1.012 154 T CB 1.894 70.720 68.868 -0.069 0.000 1.298 154 T HN 0.175 nan 8.240 nan 0.000 0.502 155 R N 0.210 120.272 120.500 -0.731 0.000 2.285 155 R HA 0.074 4.414 4.340 0.000 0.000 0.213 155 R C 0.059 176.217 176.300 -0.236 0.000 1.068 155 R CA 1.193 56.968 56.100 -0.541 0.000 1.004 155 R CB -0.319 29.781 30.300 -0.333 0.000 0.873 155 R HN 0.554 nan 8.270 nan 0.000 0.467 156 D N 0.782 121.172 120.400 -0.016 0.000 2.501 156 D HA 0.037 4.677 4.640 0.000 0.000 0.224 156 D C -0.569 175.872 176.300 0.235 0.000 1.202 156 D CA -0.201 53.863 54.000 0.107 0.000 0.829 156 D CB 0.116 40.945 40.800 0.048 0.000 1.023 156 D HN 0.235 nan 8.370 nan 0.000 0.499 157 D N 0.981 121.553 120.400 0.286 0.000 2.506 157 D HA -0.144 4.497 4.640 0.000 0.000 0.234 157 D C 1.360 177.765 176.300 0.174 0.000 1.143 157 D CA -0.017 54.073 54.000 0.149 0.000 0.871 157 D CB 0.951 41.697 40.800 -0.090 0.000 1.190 157 D HN 0.159 nan 8.370 nan 0.000 0.459 158 Y N 2.606 122.912 120.300 0.009 0.000 2.403 158 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 158 Y C 1.811 177.703 175.900 -0.014 0.000 1.143 158 Y CA 1.004 59.116 58.100 0.020 0.000 1.257 158 Y CB -0.854 37.606 38.460 -0.001 0.000 0.984 158 Y HN 0.330 nan 8.280 nan 0.000 0.550 159 A N 0.449 122.772 122.820 -0.827 0.000 2.024 159 A HA -0.166 4.154 4.320 0.000 0.000 0.220 159 A C 1.782 179.105 177.584 -0.434 0.000 1.164 159 A CA 1.365 52.900 52.037 -0.836 0.000 0.643 159 A CB -1.628 16.878 19.000 -0.823 0.000 0.806 159 A HN 0.764 nan 8.150 nan 0.000 0.451 160 W N 0.008 121.211 121.300 -0.162 0.000 2.538 160 W HA -0.087 4.573 4.660 0.000 0.000 0.254 160 W C 2.312 178.828 176.519 -0.005 0.000 1.249 160 W CA 0.842 58.146 57.345 -0.068 0.000 1.253 160 W CB -0.132 29.303 29.460 -0.041 0.000 1.130 160 W HN 0.453 nan 8.180 nan 0.000 0.618 161 Q N -0.020 119.872 119.800 0.153 0.000 2.181 161 Q HA -0.184 4.156 4.340 0.000 0.000 0.205 161 Q C 1.499 177.573 176.000 0.122 0.000 0.980 161 Q CA 1.455 57.339 55.803 0.136 0.000 0.862 161 Q CB -0.363 28.429 28.738 0.090 0.000 0.905 161 Q HN 0.041 nan 8.270 nan 0.000 0.429 162 S N -0.889 114.844 115.700 0.054 0.000 3.631 162 S HA -0.186 4.284 4.470 0.000 0.000 0.366 162 S C 0.840 175.466 174.600 0.044 0.000 0.993 162 S CA 0.180 58.405 58.200 0.042 0.000 1.167 162 S CB -1.349 61.924 63.200 0.122 0.000 0.909 162 S HN 0.734 nan 8.310 nan 0.000 0.478 163 G N -0.243 108.568 108.800 0.018 0.000 2.470 163 G HA2 -0.028 3.932 3.960 0.000 0.000 0.220 163 G HA3 -0.028 3.932 3.960 0.000 0.000 0.220 163 G C 1.056 175.966 174.900 0.017 0.000 1.121 163 G CA 1.546 46.663 45.100 0.027 0.000 0.766 163 G HN 0.678 nan 8.290 nan 0.000 0.553 164 T N -0.962 113.589 114.554 -0.005 0.000 3.177 164 T HA 0.106 4.457 4.350 0.000 0.000 0.262 164 T C 0.803 175.493 174.700 -0.017 0.000 0.959 164 T CA -0.573 61.521 62.100 -0.010 0.000 0.996 164 T CB 0.210 69.063 68.868 -0.025 0.000 1.185 164 T HN 0.237 nan 8.240 nan 0.000 0.486 165 N N 1.642 120.315 118.700 -0.045 0.000 2.416 165 N HA 0.423 5.164 4.740 0.000 0.000 0.246 165 N C -0.272 175.241 175.510 0.004 0.000 1.260 165 N CA -0.290 52.728 53.050 -0.053 0.000 0.897 165 N CB 0.485 38.911 38.487 -0.102 0.000 1.110 165 N HN 0.365 nan 8.380 nan 0.000 0.439 166 A N 1.113 123.950 122.820 0.029 0.000 2.363 166 A HA 0.432 4.752 4.320 0.000 0.000 0.270 166 A C -0.259 177.338 177.584 0.022 0.000 1.121 166 A CA -0.140 51.913 52.037 0.027 0.000 0.800 166 A CB 0.533 19.534 19.000 0.002 0.000 1.052 166 A HN 0.502 nan 8.150 nan 0.000 0.493 167 S N 0.222 115.938 115.700 0.027 0.000 2.548 167 S HA 0.626 5.096 4.470 0.000 0.000 0.286 167 S C -0.978 173.615 174.600 -0.011 0.000 1.098 167 S CA -0.464 57.727 58.200 -0.014 0.000 0.930 167 S CB 1.854 65.035 63.200 -0.031 0.000 1.070 167 S HN 0.642 nan 8.310 nan 0.000 0.480 168 V N 3.173 123.058 119.914 -0.049 0.000 2.444 168 V HA 0.520 4.640 4.120 0.000 0.000 0.294 168 V C -1.462 174.673 176.094 0.067 0.000 1.022 168 V CA -0.524 61.841 62.300 0.108 0.000 0.850 168 V CB 1.079 33.011 31.823 0.182 0.000 0.992 168 V HN 0.803 nan 8.190 nan 0.000 0.426 169 F N 4.004 124.097 119.950 0.238 0.000 2.415 169 F HA 0.516 5.043 4.527 0.000 0.000 0.348 169 F C -0.234 175.755 175.800 0.315 0.000 1.119 169 F CA -0.324 57.808 58.000 0.219 0.000 1.069 169 F CB 1.294 40.362 39.000 0.114 0.000 1.124 169 F HN 0.576 nan 8.300 nan 0.000 0.472 170 W N 5.276 126.750 121.300 0.289 0.000 2.666 170 W HA 0.521 5.181 4.660 0.000 0.000 0.334 170 W C -1.353 175.273 176.519 0.178 0.000 1.051 170 W CA -0.889 56.605 57.345 0.248 0.000 1.224 170 W CB 1.305 30.957 29.460 0.320 0.000 1.405 170 W HN 0.448 nan 8.180 nan 0.000 0.513 171 Q N 5.221 124.589 119.800 -0.721 0.000 2.322 171 Q HA 0.132 4.472 4.340 0.000 0.000 0.265 171 Q C -0.019 175.119 176.000 -1.436 0.000 0.985 171 Q CA -0.721 54.630 55.803 -0.753 0.000 0.849 171 Q CB 0.892 29.435 28.738 -0.324 0.000 1.274 171 Q HN 0.665 nan 8.270 nan 0.000 0.449 172 H N 3.333 121.623 119.070 -1.299 0.000 3.094 172 H HA 0.020 4.576 4.556 0.000 0.000 0.320 172 H C 0.597 175.644 175.328 -0.468 0.000 1.000 172 H CA 2.067 57.501 56.048 -1.023 0.000 1.413 172 H CB 0.457 30.022 29.762 -0.329 0.000 1.405 172 H HN 0.976 nan 8.280 nan 0.000 0.586 173 G N 4.113 112.572 108.800 -0.569 0.000 2.284 173 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 173 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 173 G C 0.127 174.876 174.900 -0.251 0.000 1.009 173 G CA 0.016 44.842 45.100 -0.456 0.000 0.625 173 G HN 0.656 nan 8.290 nan 0.000 0.501 174 Q N 1.501 121.130 119.800 -0.285 0.000 2.256 174 Q HA 0.472 4.812 4.340 0.000 0.000 0.232 174 Q C -1.997 174.046 176.000 0.071 0.000 0.965 174 Q CA -1.424 54.306 55.803 -0.122 0.000 0.908 174 Q CB 0.940 29.579 28.738 -0.164 0.000 1.209 174 Q HN 0.365 nan 8.270 nan 0.000 0.489 175 P HA 0.037 nan 4.420 nan 0.000 0.271 175 P C -0.546 176.841 177.300 0.144 0.000 1.233 175 P CA -0.034 63.056 63.100 -0.017 0.000 0.789 175 P CB 0.255 31.973 31.700 0.030 0.000 0.951 176 F N 1.384 121.445 119.950 0.184 0.000 2.608 176 F HA 0.100 4.627 4.527 0.000 0.000 0.380 176 F C -0.981 174.851 175.800 0.053 0.000 1.083 176 F CA -1.189 56.830 58.000 0.031 0.000 1.266 176 F CB -1.186 37.774 39.000 -0.067 0.000 1.076 176 F HN 0.212 nan 8.300 nan 0.000 0.574 177 P HA 0.214 nan 4.420 nan 0.000 0.272 177 P C -0.788 176.596 177.300 0.140 0.000 1.223 177 P CA -0.437 62.794 63.100 0.218 0.000 0.784 177 P CB 1.288 33.122 31.700 0.224 0.000 0.923 178 R N 2.035 122.644 120.500 0.181 0.000 2.604 178 R HA 0.579 4.919 4.340 0.000 0.000 0.261 178 R C -1.633 174.766 176.300 0.165 0.000 1.080 178 R CA -0.620 55.501 56.100 0.035 0.000 0.917 178 R CB 1.089 31.392 30.300 0.005 0.000 1.252 178 R HN 0.503 nan 8.270 nan 0.000 0.456 179 F N -0.799 119.178 119.950 0.044 0.000 2.713 179 F HA 0.663 5.190 4.527 0.000 0.000 0.311 179 F C -1.394 174.431 175.800 0.042 0.000 1.141 179 F CA -0.981 57.051 58.000 0.054 0.000 0.939 179 F CB 1.557 40.596 39.000 0.064 0.000 1.325 179 F HN 0.272 nan 8.300 nan 0.000 0.453 180 S N 1.198 117.054 115.700 0.260 0.000 2.593 180 S HA 0.842 5.312 4.470 0.000 0.000 0.297 180 S C -0.980 173.780 174.600 0.266 0.000 1.112 180 S CA -0.740 57.559 58.200 0.164 0.000 1.043 180 S CB 1.551 64.835 63.200 0.140 0.000 1.054 180 S HN 0.584 nan 8.310 nan 0.000 0.516 181 L N 3.296 124.639 121.223 0.200 0.000 2.408 181 L HA 0.541 4.881 4.340 0.000 0.000 0.268 181 L C -2.361 174.625 176.870 0.194 0.000 0.986 181 L CA -2.121 52.841 54.840 0.205 0.000 0.820 181 L CB 2.606 44.780 42.059 0.192 0.000 1.303 181 L HN 0.413 nan 8.230 nan 0.000 0.411 182 P HA 0.082 nan 4.420 nan 0.000 0.279 182 P C -0.574 176.840 177.300 0.190 0.000 1.252 182 P CA -0.556 62.656 63.100 0.187 0.000 0.811 182 P CB 0.817 32.602 31.700 0.142 0.000 1.035 183 F N 2.131 122.108 119.950 0.044 0.000 2.549 183 F HA -0.052 4.475 4.527 0.000 0.000 0.400 183 F C 0.807 176.574 175.800 -0.056 0.000 1.011 183 F CA 0.277 58.230 58.000 -0.079 0.000 1.148 183 F CB -0.353 38.537 39.000 -0.184 0.000 0.993 183 F HN 0.134 nan 8.300 nan 0.000 0.540 184 L N 4.030 124.965 121.223 -0.480 0.000 2.509 184 L HA 0.072 4.412 4.340 0.000 0.000 0.222 184 L C 1.444 178.014 176.870 -0.500 0.000 1.123 184 L CA 0.123 54.752 54.840 -0.352 0.000 0.856 184 L CB -0.633 41.391 42.059 -0.058 0.000 0.985 184 L HN 0.592 nan 8.230 nan 0.000 0.456 185 S N 0.779 115.864 115.700 -1.024 0.000 2.584 185 S HA 0.125 4.595 4.470 0.000 0.000 0.270 185 S C 1.336 175.697 174.600 -0.398 0.000 1.346 185 S CA -0.508 57.328 58.200 -0.607 0.000 1.018 185 S CB 0.689 63.520 63.200 -0.615 0.000 0.899 185 S HN 0.337 nan 8.310 nan 0.000 0.542 186 I N 0.736 121.195 120.570 -0.184 0.000 3.578 186 I HA 0.389 4.559 4.170 0.000 0.000 0.295 186 I C 0.701 176.778 176.117 -0.066 0.000 1.280 186 I CA -0.263 60.972 61.300 -0.107 0.000 1.347 186 I CB -0.495 37.465 38.000 -0.068 0.000 1.051 186 I HN 0.421 nan 8.210 nan 0.000 0.460 187 A N 0.785 123.568 122.820 -0.062 0.000 2.352 187 A HA 0.608 4.929 4.320 0.000 0.000 0.299 187 A C 1.114 178.713 177.584 0.026 0.000 1.160 187 A CA -0.276 51.744 52.037 -0.028 0.000 0.933 187 A CB 1.042 20.026 19.000 -0.026 0.000 1.387 187 A HN 0.114 nan 8.150 nan 0.000 0.487 188 S N -0.958 114.707 115.700 -0.059 0.000 2.496 188 S HA 0.411 4.881 4.470 0.000 0.000 0.224 188 S C 0.600 175.081 174.600 -0.199 0.000 0.996 188 S CA 0.879 59.029 58.200 -0.082 0.000 0.927 188 S CB -0.211 62.848 63.200 -0.235 0.000 0.774 188 S HN 1.269 nan 8.310 nan 0.000 0.524 189 A N 0.034 122.755 122.820 -0.165 0.000 2.612 189 A HA 0.681 5.001 4.320 0.000 0.000 0.293 189 A C -1.797 175.765 177.584 -0.036 0.000 1.075 189 A CA -0.773 51.129 52.037 -0.225 0.000 0.680 189 A CB 0.504 19.269 19.000 -0.391 0.000 1.279 189 A HN 0.132 nan 8.150 nan 0.000 0.411 190 Y N -0.013 120.387 120.300 0.166 0.000 2.346 190 Y HA 0.393 4.943 4.550 0.000 0.000 0.330 190 Y C -0.195 175.776 175.900 0.119 0.000 1.178 190 Y CA 0.336 58.499 58.100 0.104 0.000 1.331 190 Y CB 0.271 38.757 38.460 0.043 0.000 1.253 190 Y HN 0.514 nan 8.280 nan 0.000 0.529 191 Y N 3.174 123.676 120.300 0.336 0.000 2.365 191 Y HA 0.072 4.622 4.550 0.000 0.000 0.340 191 Y C 1.081 177.084 175.900 0.172 0.000 1.016 191 Y CA -0.415 57.875 58.100 0.317 0.000 1.196 191 Y CB 0.805 39.395 38.460 0.216 0.000 1.167 191 Y HN 0.584 nan 8.280 nan 0.000 0.509 192 M N 2.462 122.246 119.600 0.305 0.000 2.435 192 M HA 0.111 4.591 4.480 0.000 0.000 0.265 192 M C -0.646 175.423 176.300 -0.384 0.000 1.104 192 M CA 0.871 56.192 55.300 0.035 0.000 1.140 192 M CB -0.244 32.500 32.600 0.240 0.000 1.372 192 M HN 0.418 nan 8.290 nan 0.000 0.456 193 F N -1.395 118.670 119.950 0.192 0.000 2.588 193 F HA 0.429 4.956 4.527 0.000 0.000 0.310 193 F C -0.933 174.997 175.800 0.217 0.000 1.082 193 F CA -1.312 56.768 58.000 0.133 0.000 0.929 193 F CB 1.589 40.624 39.000 0.058 0.000 1.254 193 F HN -0.124 nan 8.300 nan 0.000 0.455 194 Y N 1.879 122.210 120.300 0.052 0.000 2.301 194 Y HA 0.290 4.840 4.550 0.000 0.000 0.325 194 Y C -0.845 174.921 175.900 -0.223 0.000 1.103 194 Y CA -1.372 56.652 58.100 -0.126 0.000 1.182 194 Y CB 1.002 39.248 38.460 -0.357 0.000 1.139 194 Y HN 0.584 nan 8.280 nan 0.000 0.443 195 D N 3.853 124.016 120.400 -0.395 0.000 2.845 195 D HA 0.448 5.088 4.640 0.000 0.000 0.235 195 D C 0.036 176.096 176.300 -0.401 0.000 1.158 195 D CA 0.647 54.482 54.000 -0.276 0.000 0.990 195 D CB -0.291 40.494 40.800 -0.024 0.000 1.094 195 D HN 0.771 nan 8.370 nan 0.000 0.486 196 G N 0.214 108.567 108.800 -0.745 0.000 2.682 196 G HA2 0.507 4.467 3.960 0.000 0.000 0.290 196 G HA3 0.507 4.467 3.960 0.000 0.000 0.290 196 G C -1.674 173.154 174.900 -0.120 0.000 1.425 196 G CA -0.662 44.151 45.100 -0.478 0.000 0.807 196 G HN 0.109 nan 8.290 nan 0.000 0.482 197 Y N -0.910 119.488 120.300 0.163 0.000 2.693 197 Y HA 0.447 4.997 4.550 0.000 0.000 0.331 197 Y C 0.455 176.449 175.900 0.156 0.000 1.092 197 Y CA -0.819 57.400 58.100 0.197 0.000 1.131 197 Y CB 1.753 40.292 38.460 0.133 0.000 1.318 197 Y HN 0.521 nan 8.280 nan 0.000 0.510 198 D N -1.235 119.323 120.400 0.265 0.000 2.427 198 D HA 0.429 5.069 4.640 0.000 0.000 0.224 198 D C 0.365 176.725 176.300 0.099 0.000 1.157 198 D CA 0.192 54.270 54.000 0.130 0.000 0.828 198 D CB 0.240 41.072 40.800 0.054 0.000 0.974 198 D HN 0.695 nan 8.370 nan 0.000 0.498 199 G N 0.265 109.141 108.800 0.127 0.000 2.427 199 G HA2 0.372 4.333 3.960 0.000 0.000 0.306 199 G HA3 0.372 4.333 3.960 0.000 0.000 0.306 199 G C -1.591 173.313 174.900 0.006 0.000 1.280 199 G CA -0.345 44.783 45.100 0.048 0.000 0.837 199 G HN 0.088 nan 8.290 nan 0.000 0.482 200 D N -0.697 119.676 120.400 -0.044 0.000 2.740 200 D HA 0.333 4.973 4.640 0.000 0.000 0.301 200 D C 0.673 176.914 176.300 -0.099 0.000 1.408 200 D CA 0.384 54.327 54.000 -0.094 0.000 0.808 200 D CB 0.351 41.119 40.800 -0.054 0.000 1.128 200 D HN 0.645 nan 8.370 nan 0.000 0.465 201 T N -3.280 111.211 114.554 -0.104 0.000 2.926 201 T HA 0.333 4.683 4.350 0.000 0.000 0.289 201 T C 1.114 175.756 174.700 -0.097 0.000 1.054 201 T CA -0.892 61.172 62.100 -0.061 0.000 1.015 201 T CB 0.790 69.611 68.868 -0.079 0.000 1.167 201 T HN 0.050 nan 8.240 nan 0.000 0.526 202 Y N 0.835 121.088 120.300 -0.078 0.000 2.465 202 Y HA 0.084 4.634 4.550 0.000 0.000 0.289 202 Y C 1.611 177.495 175.900 -0.026 0.000 1.150 202 Y CA 1.073 59.133 58.100 -0.066 0.000 1.293 202 Y CB -0.854 37.578 38.460 -0.048 0.000 0.977 202 Y HN 0.732 nan 8.280 nan 0.000 0.556 203 K N 0.157 120.144 120.400 -0.688 0.000 2.397 203 K HA 0.326 4.646 4.320 0.000 0.000 0.202 203 K C -0.049 176.439 176.600 -0.185 0.000 1.022 203 K CA -0.016 55.983 56.287 -0.481 0.000 1.141 203 K CB 0.292 32.386 32.500 -0.677 0.000 0.857 203 K HN 0.026 nan 8.250 nan 0.000 0.514 204 S N 1.812 117.458 115.700 -0.090 0.000 2.580 204 S HA 0.209 4.679 4.470 0.000 0.000 0.274 204 S C -0.024 174.706 174.600 0.217 0.000 1.329 204 S CA -0.700 57.534 58.200 0.057 0.000 1.036 204 S CB 0.819 64.068 63.200 0.082 0.000 0.919 204 S HN 0.260 nan 8.310 nan 0.000 0.515 205 R N 0.947 121.554 120.500 0.178 0.000 2.539 205 R HA 0.302 4.642 4.340 0.000 0.000 0.275 205 R C -0.920 175.490 176.300 0.183 0.000 1.077 205 R CA -0.297 55.895 56.100 0.153 0.000 1.097 205 R CB 0.419 30.744 30.300 0.041 0.000 1.018 205 R HN 0.611 nan 8.270 nan 0.000 0.483 206 Y N 0.438 120.657 120.300 -0.134 0.000 2.468 206 Y HA 0.501 5.051 4.550 0.000 0.000 0.342 206 Y C 0.348 176.117 175.900 -0.218 0.000 1.021 206 Y CA 0.311 58.124 58.100 -0.478 0.000 1.079 206 Y CB 1.743 39.864 38.460 -0.565 0.000 1.226 206 Y HN 0.885 nan 8.280 nan 0.000 0.460 207 G N 1.991 110.365 108.800 -0.711 0.000 2.685 207 G HA2 -0.219 3.741 3.960 0.000 0.000 0.387 207 G HA3 -0.219 3.741 3.960 0.000 0.000 0.387 207 G C 0.551 175.358 174.900 -0.154 0.000 1.324 207 G CA -0.118 44.707 45.100 -0.459 0.000 0.878 207 G HN 1.335 nan 8.290 nan 0.000 0.527 208 T N -2.042 112.442 114.554 -0.116 0.000 3.025 208 T HA -0.009 4.341 4.350 0.000 0.000 0.270 208 T C 2.358 176.888 174.700 -0.284 0.000 1.126 208 T CA 2.127 64.146 62.100 -0.135 0.000 1.105 208 T CB 0.012 68.877 68.868 -0.005 0.000 0.884 208 T HN 1.678 nan 8.240 nan 0.000 0.522 209 V N 0.908 120.614 119.914 -0.347 0.000 2.720 209 V HA -0.071 4.049 4.120 0.000 0.000 0.256 209 V C 2.383 178.244 176.094 -0.389 0.000 1.082 209 V CA 1.209 63.150 62.300 -0.597 0.000 1.101 209 V CB -0.441 31.157 31.823 -0.376 0.000 0.693 209 V HN 0.514 nan 8.190 nan 0.000 0.479 210 V N 0.577 120.313 119.914 -0.296 0.000 2.788 210 V HA -0.088 4.032 4.120 0.000 0.000 0.251 210 V C 2.395 178.288 176.094 -0.336 0.000 1.068 210 V CA 2.108 64.254 62.300 -0.257 0.000 1.090 210 V CB -0.284 31.436 31.823 -0.171 0.000 0.710 210 V HN 0.827 nan 8.190 nan 0.000 0.467 211 T N -3.956 110.336 114.554 -0.438 0.000 2.971 211 T HA 0.120 4.470 4.350 0.000 0.000 0.252 211 T C 0.947 175.529 174.700 -0.197 0.000 1.022 211 T CA 0.083 61.951 62.100 -0.386 0.000 0.980 211 T CB -0.146 68.331 68.868 -0.651 0.000 1.044 211 T HN 0.327 nan 8.240 nan 0.000 0.501 212 N N 2.485 121.053 118.700 -0.220 0.000 2.376 212 N HA 0.227 4.967 4.740 0.000 0.000 0.249 212 N C -0.765 174.629 175.510 -0.192 0.000 1.140 212 N CA -0.254 52.702 53.050 -0.158 0.000 0.870 212 N CB 0.098 38.528 38.487 -0.094 0.000 1.124 212 N HN 0.419 nan 8.380 nan 0.000 0.505 213 D N 0.419 120.702 120.400 -0.195 0.000 2.417 213 D HA 0.050 4.690 4.640 0.000 0.000 0.250 213 D C 0.619 176.840 176.300 -0.133 0.000 1.166 213 D CA 0.219 54.111 54.000 -0.180 0.000 0.881 213 D CB 0.713 41.416 40.800 -0.161 0.000 1.164 213 D HN -0.039 nan 8.370 nan 0.000 0.467 214 M N 2.129 121.648 119.600 -0.136 0.000 2.300 214 M HA 0.277 4.757 4.480 0.000 0.000 0.313 214 M C 0.906 177.226 176.300 0.034 0.000 0.988 214 M CA -0.081 55.174 55.300 -0.076 0.000 1.012 214 M CB -0.218 32.289 32.600 -0.156 0.000 1.586 214 M HN 0.600 nan 8.290 nan 0.000 0.562 215 G N 0.965 109.737 108.800 -0.047 0.000 2.587 215 G HA2 -0.159 3.801 3.960 0.000 0.000 0.212 215 G HA3 -0.159 3.801 3.960 0.000 0.000 0.212 215 G C -0.670 174.193 174.900 -0.062 0.000 1.327 215 G CA -0.584 44.495 45.100 -0.035 0.000 0.898 215 G HN 0.239 nan 8.290 nan 0.000 0.551 216 T N 0.175 114.710 114.554 -0.031 0.000 2.863 216 T HA 0.575 4.925 4.350 0.000 0.000 0.285 216 T C -0.615 174.154 174.700 0.116 0.000 1.009 216 T CA -0.319 61.763 62.100 -0.030 0.000 0.989 216 T CB 1.925 70.757 68.868 -0.059 0.000 1.004 216 T HN 1.226 nan 8.240 nan 0.000 0.455 217 L N 3.125 124.442 121.223 0.158 0.000 2.264 217 L HA 0.568 4.908 4.340 0.000 0.000 0.287 217 L C -0.835 176.207 176.870 0.286 0.000 1.039 217 L CA -0.438 54.576 54.840 0.290 0.000 0.829 217 L CB -0.324 41.975 42.059 0.401 0.000 1.211 217 L HN 0.783 nan 8.230 nan 0.000 0.427 218 C N 3.219 122.668 119.300 0.249 0.000 2.358 218 C HA 0.899 5.359 4.460 0.000 0.000 0.342 218 C C 0.270 175.536 174.990 0.460 0.000 1.234 218 C CA -0.439 58.754 59.018 0.292 0.000 1.969 218 C CB 0.732 28.506 27.740 0.057 0.000 2.346 218 C HN 0.930 nan 8.230 nan 0.000 0.525 219 S N 2.434 118.443 115.700 0.515 0.000 2.556 219 S HA 0.916 5.386 4.470 0.000 0.000 0.271 219 S C -1.113 173.570 174.600 0.139 0.000 1.135 219 S CA -0.989 57.377 58.200 0.277 0.000 0.858 219 S CB 1.769 65.085 63.200 0.194 0.000 1.114 219 S HN 1.016 nan 8.310 nan 0.000 0.468 220 R N 0.227 120.573 120.500 -0.256 0.000 2.692 220 R HA 0.621 4.961 4.340 0.000 0.000 0.269 220 R C -1.721 174.389 176.300 -0.317 0.000 1.030 220 R CA -1.095 54.805 56.100 -0.333 0.000 0.882 220 R CB 0.770 30.567 30.300 -0.838 0.000 1.250 220 R HN 0.617 nan 8.270 nan 0.000 0.465 221 I N 3.056 123.500 120.570 -0.210 0.000 2.322 221 I HA 0.065 4.235 4.170 0.000 0.000 0.292 221 I C 1.318 177.363 176.117 -0.121 0.000 1.060 221 I CA -0.543 60.690 61.300 -0.111 0.000 1.309 221 I CB 1.722 39.713 38.000 -0.015 0.000 1.415 221 I HN 0.532 nan 8.210 nan 0.000 0.492 222 V N 4.468 124.318 119.914 -0.106 0.000 2.343 222 V HA -0.174 3.946 4.120 0.000 0.000 0.247 222 V C 1.259 177.344 176.094 -0.015 0.000 1.051 222 V CA 1.357 63.614 62.300 -0.072 0.000 1.036 222 V CB -0.750 31.091 31.823 0.032 0.000 0.654 222 V HN 0.799 nan 8.190 nan 0.000 0.451 223 T N 2.298 116.854 114.554 0.003 0.000 2.905 223 T HA 0.132 4.482 4.350 0.000 0.000 0.299 223 T C 0.588 175.344 174.700 0.093 0.000 1.024 223 T CA 0.421 62.535 62.100 0.024 0.000 1.151 223 T CB 0.334 69.207 68.868 0.009 0.000 0.987 223 T HN 0.700 nan 8.240 nan 0.000 0.535 224 S N 2.349 118.069 115.700 0.035 0.000 2.608 224 S HA 0.186 4.656 4.470 0.000 0.000 0.261 224 S C 0.217 174.666 174.600 -0.251 0.000 1.314 224 S CA -1.102 57.104 58.200 0.010 0.000 0.992 224 S CB 0.376 63.565 63.200 -0.019 0.000 0.935 224 S HN 0.798 nan 8.310 nan 0.000 0.564 225 E N 0.619 120.457 120.200 -0.603 0.000 2.608 225 E HA -0.066 4.285 4.350 0.000 0.000 0.259 225 E C -0.280 175.997 176.600 -0.539 0.000 0.951 225 E CA 0.513 56.221 56.400 -1.153 0.000 0.945 225 E CB 0.197 29.436 29.700 -0.769 0.000 0.916 225 E HN 0.579 nan 8.360 nan 0.000 0.477 226 Q N 3.133 122.651 119.800 -0.470 0.000 2.351 226 Q HA 0.178 4.518 4.340 0.000 0.000 0.273 226 Q C 0.531 176.437 176.000 -0.156 0.000 1.077 226 Q CA -0.851 54.833 55.803 -0.199 0.000 0.843 226 Q CB 1.476 30.163 28.738 -0.086 0.000 1.367 226 Q HN 0.612 nan 8.270 nan 0.000 0.449 227 L N 0.978 122.135 121.223 -0.111 0.000 1.989 227 L HA -0.144 4.196 4.340 0.000 0.000 0.211 227 L C 0.255 176.968 176.870 -0.263 0.000 1.071 227 L CA 2.079 56.804 54.840 -0.192 0.000 0.749 227 L CB -0.402 41.517 42.059 -0.234 0.000 0.890 227 L HN 0.561 nan 8.230 nan 0.000 0.431 228 H N 0.326 119.323 119.070 -0.122 0.000 2.690 228 H HA 0.327 4.883 4.556 0.000 0.000 0.314 228 H C -0.142 175.183 175.328 -0.005 0.000 1.069 228 H CA -0.315 55.695 56.048 -0.063 0.000 1.436 228 H CB 0.290 30.012 29.762 -0.067 0.000 1.462 228 H HN 0.169 nan 8.280 nan 0.000 0.511 229 K N 2.323 122.781 120.400 0.097 0.000 2.270 229 K HA 0.342 4.662 4.320 0.000 0.000 0.276 229 K C -0.177 176.495 176.600 0.119 0.000 1.023 229 K CA -0.535 55.816 56.287 0.107 0.000 0.955 229 K CB 0.918 33.466 32.500 0.081 0.000 0.975 229 K HN 0.439 nan 8.250 nan 0.000 0.471 230 V N -0.932 119.055 119.914 0.122 0.000 3.126 230 V HA 0.574 4.695 4.120 0.000 0.000 0.314 230 V C -0.997 175.144 176.094 0.079 0.000 1.138 230 V CA -1.006 61.352 62.300 0.097 0.000 1.034 230 V CB 1.874 33.754 31.823 0.095 0.000 1.075 230 V HN 0.762 nan 8.190 nan 0.000 0.442 231 K N 1.681 122.117 120.400 0.060 0.000 2.604 231 K HA 0.671 4.991 4.320 0.000 0.000 0.247 231 K C -1.784 174.842 176.600 0.044 0.000 0.956 231 K CA -0.523 55.789 56.287 0.042 0.000 0.896 231 K CB 1.866 34.384 32.500 0.029 0.000 1.131 231 K HN 0.726 nan 8.250 nan 0.000 0.440 232 V N 4.534 124.476 119.914 0.046 0.000 2.383 232 V HA 0.302 4.422 4.120 0.000 0.000 0.275 232 V C -0.298 175.817 176.094 0.034 0.000 1.036 232 V CA -0.818 61.518 62.300 0.061 0.000 0.889 232 V CB 1.397 33.275 31.823 0.090 0.000 0.985 232 V HN 0.459 nan 8.190 nan 0.000 0.459 233 V N 4.299 124.225 119.914 0.021 0.000 2.357 233 V HA 0.392 4.512 4.120 0.000 0.000 0.284 233 V C 0.256 176.334 176.094 -0.026 0.000 1.018 233 V CA -0.245 62.041 62.300 -0.023 0.000 0.841 233 V CB 1.933 33.729 31.823 -0.045 0.000 0.991 233 V HN 0.934 nan 8.190 nan 0.000 0.437 234 T N 6.228 120.760 114.554 -0.037 0.000 2.756 234 T HA 0.454 4.804 4.350 0.000 0.000 0.290 234 T C 0.003 174.611 174.700 -0.154 0.000 0.985 234 T CA -0.493 61.576 62.100 -0.051 0.000 0.955 234 T CB 0.495 69.406 68.868 0.072 0.000 0.930 234 T HN 0.502 nan 8.240 nan 0.000 0.451 235 R N 2.866 123.280 120.500 -0.144 0.000 2.265 235 R HA 0.458 4.798 4.340 0.000 0.000 0.319 235 R C -0.249 175.910 176.300 -0.235 0.000 1.006 235 R CA -0.809 55.153 56.100 -0.230 0.000 0.880 235 R CB 0.902 31.133 30.300 -0.115 0.000 1.077 235 R HN 0.452 nan 8.270 nan 0.000 0.454 236 I N 4.106 124.443 120.570 -0.388 0.000 2.353 236 I HA 0.242 4.412 4.170 0.000 0.000 0.293 236 I C -0.326 175.494 176.117 -0.495 0.000 0.992 236 I CA -0.685 60.443 61.300 -0.287 0.000 1.268 236 I CB 0.647 38.537 38.000 -0.182 0.000 1.387 236 I HN 0.476 nan 8.210 nan 0.000 0.478 237 Y N 4.459 124.674 120.300 -0.142 0.000 2.429 237 Y HA 0.455 5.005 4.550 0.000 0.000 0.342 237 Y C 0.327 176.193 175.900 -0.056 0.000 1.004 237 Y CA -0.480 57.555 58.100 -0.108 0.000 1.075 237 Y CB 1.352 39.713 38.460 -0.165 0.000 1.214 237 Y HN 0.481 nan 8.280 nan 0.000 0.455 238 H N 3.419 122.484 119.070 -0.008 0.000 2.690 238 H HA 0.571 5.127 4.556 0.000 0.000 0.368 238 H C -1.625 173.696 175.328 -0.012 0.000 1.150 238 H CA -0.918 55.119 56.048 -0.018 0.000 1.174 238 H CB 2.263 32.026 29.762 0.002 0.000 1.684 238 H HN 0.796 nan 8.280 nan 0.000 0.538 239 K N 2.840 122.821 120.400 -0.699 0.000 2.523 239 K HA 0.618 4.938 4.320 0.000 0.000 0.257 239 K C -1.717 174.536 176.600 -0.578 0.000 0.932 239 K CA -0.729 55.295 56.287 -0.438 0.000 0.812 239 K CB 2.058 34.400 32.500 -0.263 0.000 1.326 239 K HN 0.609 nan 8.250 nan 0.000 0.433 240 A N 3.624 126.246 122.820 -0.330 0.000 2.309 240 A HA 0.517 4.838 4.320 0.000 0.000 0.298 240 A C -0.979 176.491 177.584 -0.189 0.000 1.165 240 A CA -0.469 51.404 52.037 -0.275 0.000 0.821 240 A CB 0.531 19.237 19.000 -0.490 0.000 1.102 240 A HN 0.703 nan 8.150 nan 0.000 0.500 241 K N 0.910 121.216 120.400 -0.156 0.000 2.371 241 K HA 0.499 4.819 4.320 0.000 0.000 0.251 241 K C -1.173 175.198 176.600 -0.383 0.000 0.934 241 K CA -0.876 55.161 56.287 -0.417 0.000 0.798 241 K CB 1.464 33.501 32.500 -0.771 0.000 1.204 241 K HN 0.934 nan 8.250 nan 0.000 0.427 242 H N -0.860 118.251 119.070 0.068 0.000 2.827 242 H HA -0.132 4.424 4.556 0.000 0.000 0.330 242 H C -0.862 174.514 175.328 0.079 0.000 1.236 242 H CA 0.107 56.190 56.048 0.058 0.000 1.165 242 H CB -1.678 28.125 29.762 0.067 0.000 1.532 242 H HN 0.501 nan 8.280 nan 0.000 0.434 243 T N 1.532 116.157 114.554 0.117 0.000 2.909 243 T HA 0.554 4.904 4.350 0.000 0.000 0.286 243 T C 0.533 175.203 174.700 -0.051 0.000 1.002 243 T CA -0.768 61.390 62.100 0.098 0.000 1.074 243 T CB 2.150 71.052 68.868 0.056 0.000 0.984 243 T HN 0.277 nan 8.240 nan 0.000 0.495 244 K N 0.693 121.022 120.400 -0.118 0.000 2.501 244 K HA 0.711 5.031 4.320 0.000 0.000 0.252 244 K C -1.248 175.006 176.600 -0.576 0.000 0.934 244 K CA -0.793 55.214 56.287 -0.466 0.000 0.797 244 K CB 2.486 34.619 32.500 -0.612 0.000 1.270 244 K HN 0.709 nan 8.250 nan 0.000 0.431 245 A N 2.579 124.923 122.820 -0.793 0.000 2.454 245 A HA 0.811 5.131 4.320 0.000 0.000 0.302 245 A C -1.759 175.572 177.584 -0.422 0.000 1.079 245 A CA -0.699 51.034 52.037 -0.507 0.000 0.731 245 A CB 1.338 19.711 19.000 -1.045 0.000 1.299 245 A HN 0.643 nan 8.150 nan 0.000 0.413 246 W N -0.449 120.976 121.300 0.209 0.000 3.032 246 W HA 0.434 5.094 4.660 0.000 0.000 0.335 246 W C -0.646 176.077 176.519 0.341 0.000 1.154 246 W CA -0.564 56.948 57.345 0.279 0.000 1.204 246 W CB 1.574 31.223 29.460 0.314 0.000 1.416 246 W HN 1.051 nan 8.180 nan 0.000 0.521 247 C N 2.836 122.432 119.300 0.492 0.000 2.877 247 C HA -0.164 4.296 4.460 0.000 0.000 0.269 247 C C -1.449 173.690 174.990 0.248 0.000 1.132 247 C CA -1.172 58.036 59.018 0.317 0.000 2.588 247 C CB -2.762 25.140 27.740 0.270 0.000 1.574 247 C HN 0.155 nan 8.230 nan 0.000 0.439 248 P HA 0.323 nan 4.420 nan 0.000 0.269 248 P C 0.012 177.276 177.300 -0.060 0.000 1.215 248 P CA 0.702 63.808 63.100 0.010 0.000 0.780 248 P CB 0.632 32.317 31.700 -0.025 0.000 0.898 249 R N 0.893 121.303 120.500 -0.150 0.000 2.817 249 R HA 0.688 5.029 4.340 0.000 0.000 0.268 249 R C -2.921 173.291 176.300 -0.146 0.000 1.027 249 R CA -2.493 53.521 56.100 -0.144 0.000 0.928 249 R CB -0.742 29.438 30.300 -0.201 0.000 1.228 249 R HN 0.152 nan 8.270 nan 0.000 0.469 250 P HA 0.146 nan 4.420 nan 0.000 0.265 250 P C -2.355 174.898 177.300 -0.079 0.000 1.193 250 P CA -0.620 62.420 63.100 -0.100 0.000 0.765 250 P CB -0.080 31.564 31.700 -0.094 0.000 0.823 251 P HA 0.199 nan 4.420 nan 0.000 0.272 251 P C -0.356 176.927 177.300 -0.028 0.000 1.223 251 P CA -0.443 62.642 63.100 -0.026 0.000 0.784 251 P CB 0.469 32.150 31.700 -0.032 0.000 0.923 252 R N 2.271 122.771 120.500 -0.001 0.000 2.480 252 R HA 0.172 4.512 4.340 0.000 0.000 0.303 252 R C 0.730 176.943 176.300 -0.144 0.000 0.985 252 R CA 0.701 56.749 56.100 -0.087 0.000 1.051 252 R CB -0.644 29.529 30.300 -0.211 0.000 0.935 252 R HN 0.562 nan 8.270 nan 0.000 0.410 253 A N 4.243 126.966 122.820 -0.161 0.000 2.220 253 A HA 0.225 4.545 4.320 0.000 0.000 0.211 253 A C 0.087 177.559 177.584 -0.187 0.000 1.176 253 A CA 0.566 52.509 52.037 -0.157 0.000 0.834 253 A CB 0.103 19.016 19.000 -0.145 0.000 0.868 253 A HN 0.558 nan 8.150 nan 0.000 0.488 254 V N -3.768 116.002 119.914 -0.239 0.000 3.141 254 V HA 0.470 4.590 4.120 0.000 0.000 0.312 254 V C -0.621 175.325 176.094 -0.247 0.000 1.157 254 V CA -1.271 60.900 62.300 -0.216 0.000 1.041 254 V CB 1.036 32.714 31.823 -0.242 0.000 1.071 254 V HN 0.295 nan 8.190 nan 0.000 0.441 255 Q N 0.623 120.326 119.800 -0.161 0.000 2.395 255 Q HA 0.270 4.610 4.340 0.000 0.000 0.271 255 Q C -1.255 174.672 176.000 -0.122 0.000 1.026 255 Q CA 0.154 55.866 55.803 -0.152 0.000 0.900 255 Q CB 0.530 29.236 28.738 -0.053 0.000 1.266 255 Q HN 0.728 nan 8.270 nan 0.000 0.430 256 Y N -0.029 120.277 120.300 0.011 0.000 2.326 256 Y HA -0.036 4.514 4.550 0.000 0.000 0.333 256 Y C 1.322 177.200 175.900 -0.038 0.000 1.240 256 Y CA 0.354 58.461 58.100 0.012 0.000 1.365 256 Y CB 1.084 39.543 38.460 -0.002 0.000 1.289 256 Y HN 0.734 nan 8.280 nan 0.000 0.548 257 S N -0.960 114.807 115.700 0.111 0.000 2.741 257 S HA 0.274 4.744 4.470 0.000 0.000 0.245 257 S C -0.057 174.220 174.600 -0.539 0.000 1.083 257 S CA -0.048 58.040 58.200 -0.185 0.000 0.873 257 S CB 0.329 63.450 63.200 -0.132 0.000 0.814 257 S HN 0.660 nan 8.310 nan 0.000 0.476 258 H N 1.455 120.585 119.070 0.099 0.000 2.977 258 H HA 0.493 5.049 4.556 0.000 0.000 0.350 258 H C -0.711 174.609 175.328 -0.015 0.000 1.238 258 H CA -0.080 55.995 56.048 0.045 0.000 1.124 258 H CB 1.291 31.084 29.762 0.052 0.000 1.866 258 H HN 0.380 nan 8.280 nan 0.000 0.550 259 T N -1.017 113.589 114.554 0.087 0.000 2.910 259 T HA 0.116 4.466 4.350 0.000 0.000 0.293 259 T C 0.400 175.050 174.700 -0.084 0.000 1.015 259 T CA -0.244 61.773 62.100 -0.139 0.000 1.094 259 T CB 0.413 69.153 68.868 -0.214 0.000 0.968 259 T HN 0.776 nan 8.240 nan 0.000 0.521 260 H N -2.274 116.745 119.070 -0.084 0.000 3.179 260 H HA -0.155 4.401 4.556 0.000 0.000 0.250 260 H C 0.380 175.668 175.328 -0.067 0.000 1.142 260 H CA 1.557 57.542 56.048 -0.105 0.000 1.165 260 H CB -1.891 27.807 29.762 -0.107 0.000 1.253 260 H HN 0.924 nan 8.280 nan 0.000 0.325 261 T N -0.324 114.271 114.554 0.069 0.000 2.909 261 T HA 0.368 4.718 4.350 0.000 0.000 0.299 261 T C 1.174 175.979 174.700 0.176 0.000 1.073 261 T CA 0.099 62.267 62.100 0.113 0.000 0.999 261 T CB 1.559 70.513 68.868 0.143 0.000 1.098 261 T HN 0.254 nan 8.240 nan 0.000 0.477 262 T N 0.940 115.629 114.554 0.225 0.000 3.129 262 T HA 0.193 4.543 4.350 0.000 0.000 0.251 262 T C 0.695 175.590 174.700 0.325 0.000 1.117 262 T CA -0.379 61.910 62.100 0.315 0.000 1.034 262 T CB -0.484 68.594 68.868 0.349 0.000 0.968 262 T HN 0.514 nan 8.240 nan 0.000 0.526 263 N N 2.994 121.842 118.700 0.247 0.000 2.329 263 N HA 0.245 4.985 4.740 0.000 0.000 0.237 263 N C -0.458 175.193 175.510 0.235 0.000 1.258 263 N CA 0.246 53.395 53.050 0.166 0.000 0.866 263 N CB 0.045 38.621 38.487 0.149 0.000 1.102 263 N HN 0.717 nan 8.380 nan 0.000 0.440 264 Y N -2.575 117.788 120.300 0.105 0.000 2.705 264 Y HA 0.584 5.134 4.550 0.000 0.000 0.332 264 Y C -1.064 174.866 175.900 0.050 0.000 1.221 264 Y CA -1.342 56.795 58.100 0.063 0.000 1.059 264 Y CB 1.184 39.665 38.460 0.035 0.000 1.298 264 Y HN 0.403 nan 8.280 nan 0.000 0.459 265 K N 2.051 122.606 120.400 0.258 0.000 2.318 265 K HA 0.792 5.112 4.320 0.000 0.000 0.249 265 K C -1.782 174.951 176.600 0.222 0.000 0.942 265 K CA -0.820 55.555 56.287 0.146 0.000 0.808 265 K CB 2.867 35.413 32.500 0.076 0.000 1.189 265 K HN 0.782 nan 8.250 nan 0.000 0.428 266 L N 1.726 123.041 121.223 0.153 0.000 2.365 266 L HA 0.323 4.663 4.340 0.000 0.000 0.273 266 L C 0.192 177.099 176.870 0.060 0.000 1.000 266 L CA -0.717 54.199 54.840 0.128 0.000 0.819 266 L CB 2.362 44.518 42.059 0.162 0.000 1.284 266 L HN 1.004 nan 8.230 nan 0.000 0.418 267 S N -0.160 115.558 115.700 0.030 0.000 2.694 267 S HA 0.232 4.702 4.470 0.000 0.000 0.278 267 S C 1.087 175.695 174.600 0.013 0.000 1.152 267 S CA -0.002 58.203 58.200 0.009 0.000 1.010 267 S CB 1.415 64.603 63.200 -0.019 0.000 1.104 267 S HN 0.675 nan 8.310 nan 0.000 0.547 268 S N -0.681 115.024 115.700 0.009 0.000 2.481 268 S HA 0.053 4.523 4.470 0.000 0.000 0.231 268 S C 0.291 174.906 174.600 0.025 0.000 0.996 268 S CA 0.310 58.522 58.200 0.019 0.000 0.942 268 S CB -0.637 62.574 63.200 0.018 0.000 0.768 268 S HN 0.776 nan 8.310 nan 0.000 0.520 269 E N 1.734 121.937 120.200 0.005 0.000 2.489 269 E HA 0.251 4.602 4.350 0.000 0.000 0.232 269 E C 0.834 177.402 176.600 -0.053 0.000 0.990 269 E CA -0.274 56.137 56.400 0.020 0.000 0.768 269 E CB 1.574 31.279 29.700 0.008 0.000 1.270 269 E HN 0.292 nan 8.360 nan 0.000 0.423 270 V N 0.530 120.454 119.914 0.017 0.000 2.660 270 V HA -0.315 3.805 4.120 0.000 0.000 0.257 270 V C 2.110 178.192 176.094 -0.020 0.000 1.088 270 V CA 2.025 64.324 62.300 -0.001 0.000 1.106 270 V CB -0.929 30.913 31.823 0.033 0.000 0.686 270 V HN 0.772 nan 8.190 nan 0.000 0.481 271 H N 0.497 119.562 119.070 -0.008 0.000 2.518 271 H HA -0.044 4.512 4.556 0.000 0.000 0.289 271 H C 1.556 176.874 175.328 -0.017 0.000 1.051 271 H CA 1.511 57.550 56.048 -0.015 0.000 1.280 271 H CB -0.577 29.178 29.762 -0.013 0.000 1.380 271 H HN 0.495 nan 8.280 nan 0.000 0.566 272 N N 1.021 119.399 118.700 -0.536 0.000 2.446 272 N HA -0.067 4.673 4.740 0.000 0.000 0.179 272 N C 0.657 176.069 175.510 -0.163 0.000 1.054 272 N CA 0.536 53.366 53.050 -0.366 0.000 0.905 272 N CB 0.120 38.385 38.487 -0.371 0.000 0.973 272 N HN 0.499 nan 8.380 nan 0.000 0.448 273 D N 0.572 120.898 120.400 -0.122 0.000 2.350 273 D HA 0.018 4.658 4.640 0.000 0.000 0.213 273 D C 0.799 177.050 176.300 -0.082 0.000 1.031 273 D CA 0.259 54.211 54.000 -0.080 0.000 0.861 273 D CB 0.911 41.680 40.800 -0.051 0.000 0.926 273 D HN 0.101 nan 8.370 nan 0.000 0.520 274 V N -3.088 116.784 119.914 -0.070 0.000 3.074 274 V HA 0.724 4.844 4.120 0.000 0.000 0.314 274 V C 0.970 177.038 176.094 -0.042 0.000 1.117 274 V CA -0.888 61.372 62.300 -0.066 0.000 1.014 274 V CB 1.630 33.417 31.823 -0.060 0.000 1.057 274 V HN -0.166 nan 8.190 nan 0.000 0.438 275 A N 1.701 124.495 122.820 -0.044 0.000 2.168 275 A HA 0.294 4.614 4.320 0.000 0.000 0.215 275 A C 0.948 178.525 177.584 -0.012 0.000 1.152 275 A CA 0.455 52.475 52.037 -0.029 0.000 0.716 275 A CB -0.823 18.156 19.000 -0.035 0.000 0.794 275 A HN 0.777 nan 8.150 nan 0.000 0.465 276 I N 1.197 121.762 120.570 -0.009 0.000 2.668 276 I HA -0.002 4.169 4.170 0.000 0.000 0.285 276 I C 0.382 176.514 176.117 0.026 0.000 1.168 276 I CA 0.259 61.560 61.300 0.002 0.000 1.424 276 I CB 0.343 38.344 38.000 0.002 0.000 1.377 276 I HN 0.243 nan 8.210 nan 0.000 0.560 277 R N 6.809 127.318 120.500 0.016 0.000 2.265 277 R HA 0.401 4.741 4.340 0.000 0.000 0.319 277 R C -2.278 174.024 176.300 0.003 0.000 1.006 277 R CA -1.754 54.360 56.100 0.024 0.000 0.880 277 R CB 0.520 30.826 30.300 0.011 0.000 1.077 277 R HN 0.348 nan 8.270 nan 0.000 0.454 278 P HA -0.017 nan 4.420 nan 0.000 0.262 278 P C -0.597 176.674 177.300 -0.048 0.000 1.182 278 P CA 0.263 63.324 63.100 -0.066 0.000 0.761 278 P CB 0.569 32.171 31.700 -0.164 0.000 0.795 279 R N 1.716 122.190 120.500 -0.044 0.000 2.457 279 R HA 0.250 4.591 4.340 0.000 0.000 0.284 279 R C 1.232 177.509 176.300 -0.038 0.000 1.024 279 R CA -0.485 55.595 56.100 -0.034 0.000 1.025 279 R CB 0.523 30.807 30.300 -0.026 0.000 1.063 279 R HN 0.398 nan 8.270 nan 0.000 0.493 280 T N 1.565 116.101 114.554 -0.031 0.000 2.746 280 T HA -0.142 4.208 4.350 0.000 0.000 0.267 280 T C 0.372 175.056 174.700 -0.027 0.000 1.039 280 T CA 1.707 63.789 62.100 -0.030 0.000 1.142 280 T CB -0.222 68.632 68.868 -0.023 0.000 0.866 280 T HN 0.819 nan 8.240 nan 0.000 0.444 281 N N -1.619 117.067 118.700 -0.023 0.000 3.356 281 N HA 0.203 4.943 4.740 0.000 0.000 0.246 281 N C 0.044 175.544 175.510 -0.018 0.000 1.480 281 N CA -0.741 52.296 53.050 -0.021 0.000 0.877 281 N CB 0.050 38.527 38.487 -0.017 0.000 1.431 281 N HN -0.098 nan 8.380 nan 0.000 0.500 282 L N -0.794 120.419 121.223 -0.016 0.000 2.187 282 L HA -0.082 4.258 4.340 0.000 0.000 0.213 282 L C 1.271 178.134 176.870 -0.013 0.000 1.100 282 L CA 1.952 56.784 54.840 -0.014 0.000 0.765 282 L CB -0.576 41.475 42.059 -0.013 0.000 0.904 282 L HN 0.917 nan 8.230 nan 0.000 0.437 283 T N -5.975 108.572 114.554 -0.012 0.000 3.134 283 T HA 0.094 4.444 4.350 0.000 0.000 0.260 283 T C 0.593 175.286 174.700 -0.011 0.000 1.027 283 T CA -0.242 61.851 62.100 -0.011 0.000 0.913 283 T CB -0.056 68.806 68.868 -0.010 0.000 1.046 283 T HN -0.054 nan 8.240 nan 0.000 0.553 284 T N 4.001 118.547 114.554 -0.013 0.000 2.832 284 T HA 0.517 4.867 4.350 0.000 0.000 0.313 284 T C 0.869 175.562 174.700 -0.012 0.000 1.035 284 T CA -0.651 61.441 62.100 -0.012 0.000 0.950 284 T CB 0.757 69.617 68.868 -0.014 0.000 0.984 284 T HN 0.435 nan 8.240 nan 0.000 0.486 285 V N 0.000 119.907 119.914 -0.011 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 285 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556