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 1sv6_1_E DATA FIRST_RESID 1 DATA SEQUENCE MTKHTLEQLA ADLRRAAEQG EAIAPLRDLI GIDNAEAAYA IQHINVQHDV DATA SEQUENCE AQGRRVVGRK VGLTHPKVQQ QLGVDQPDFG TLFADMCYGD NEIIPFSRVL DATA SEQUENCE QPRIEAEIAL VLNRDLPATD ITFDELYNAI EWVLPALEVV GSRIRDWSIQ DATA SEQUENCE FVDTVADNAS CGVYVIGGPA QRPAGLDLKN CAMKMTRNNE EVSSGRGSEC DATA SEQUENCE LGHPLNAAVW LARKMASLGE PLRTGDIILT GALGPMVAVN AGDRFEAHIE DATA SEQUENCE GIGSVAATFS S 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 T N 0.416 114.959 114.554 -0.018 0.000 4.169 2 T HA 0.403 4.753 4.350 0.000 0.000 0.413 2 T C 0.962 175.619 174.700 -0.071 0.000 1.164 2 T CA 0.794 62.871 62.100 -0.039 0.000 0.996 2 T CB 0.564 69.415 68.868 -0.029 0.000 1.636 2 T HN 0.569 nan 8.240 nan 0.000 0.511 3 K N -0.501 119.812 120.400 -0.146 0.000 2.118 3 K HA 0.202 4.522 4.320 0.000 0.000 0.214 3 K C 2.407 178.890 176.600 -0.196 0.000 1.023 3 K CA 0.881 57.026 56.287 -0.236 0.000 0.948 3 K CB -1.010 31.221 32.500 -0.448 0.000 0.851 3 K HN 0.659 nan 8.250 nan 0.000 0.455 4 H N 0.964 120.039 119.070 0.009 0.000 2.539 4 H HA -0.085 4.471 4.556 0.000 0.000 0.292 4 H C 1.482 176.813 175.328 0.004 0.000 1.069 4 H CA 1.396 57.449 56.048 0.008 0.000 1.244 4 H CB -0.703 29.062 29.762 0.005 0.000 1.365 4 H HN 0.293 nan 8.280 nan 0.000 0.575 5 T N 1.754 116.345 114.554 0.063 0.000 2.624 5 T HA -0.189 4.161 4.350 0.000 0.000 0.266 5 T C 2.192 176.912 174.700 0.034 0.000 1.050 5 T CA 1.409 63.532 62.100 0.039 0.000 1.163 5 T CB -0.154 68.721 68.868 0.011 0.000 0.861 5 T HN 0.140 nan 8.240 nan 0.000 0.443 6 L N 1.529 122.771 121.223 0.032 0.000 1.961 6 L HA -0.067 4.273 4.340 0.000 0.000 0.209 6 L C 2.894 179.784 176.870 0.034 0.000 1.075 6 L CA 1.866 56.724 54.840 0.029 0.000 0.749 6 L CB -1.759 40.321 42.059 0.035 0.000 0.890 6 L HN 0.470 nan 8.230 nan 0.000 0.433 7 E N 0.330 120.564 120.200 0.057 0.000 2.187 7 E HA -0.292 4.058 4.350 0.000 0.000 0.199 7 E C 1.873 178.490 176.600 0.027 0.000 1.004 7 E CA 1.553 57.986 56.400 0.054 0.000 0.813 7 E CB -0.609 29.145 29.700 0.091 0.000 0.736 7 E HN 0.619 nan 8.360 nan 0.000 0.468 8 Q N 0.193 120.017 119.800 0.040 0.000 2.123 8 Q HA 0.068 4.408 4.340 0.000 0.000 0.199 8 Q C 2.595 178.589 176.000 -0.010 0.000 0.966 8 Q CA 0.953 56.765 55.803 0.015 0.000 0.845 8 Q CB 0.004 28.765 28.738 0.038 0.000 0.907 8 Q HN 0.312 nan 8.270 nan 0.000 0.439 9 L N -0.126 121.092 121.223 -0.008 0.000 2.109 9 L HA -0.093 4.247 4.340 0.000 0.000 0.207 9 L C 2.469 179.312 176.870 -0.044 0.000 1.086 9 L CA 0.753 55.577 54.840 -0.027 0.000 0.760 9 L CB -0.509 41.536 42.059 -0.024 0.000 0.910 9 L HN 0.190 nan 8.230 nan 0.000 0.437 10 A N 0.248 123.045 122.820 -0.038 0.000 1.940 10 A HA -0.196 4.124 4.320 0.000 0.000 0.219 10 A C 2.524 180.052 177.584 -0.093 0.000 1.176 10 A CA 1.787 53.790 52.037 -0.056 0.000 0.631 10 A CB -0.652 18.328 19.000 -0.033 0.000 0.814 10 A HN 0.401 nan 8.150 nan 0.000 0.446 11 A N -0.056 122.711 122.820 -0.090 0.000 1.933 11 A HA -0.173 4.147 4.320 0.000 0.000 0.218 11 A C 1.781 179.306 177.584 -0.098 0.000 1.175 11 A CA 1.819 53.786 52.037 -0.117 0.000 0.628 11 A CB -0.551 18.398 19.000 -0.085 0.000 0.814 11 A HN 0.471 nan 8.150 nan 0.000 0.444 12 D N 0.098 120.454 120.400 -0.073 0.000 2.092 12 D HA -0.140 4.500 4.640 0.000 0.000 0.193 12 D C 1.902 178.156 176.300 -0.078 0.000 0.994 12 D CA 0.944 54.904 54.000 -0.066 0.000 0.828 12 D CB -0.314 40.453 40.800 -0.055 0.000 0.963 12 D HN 0.216 nan 8.370 nan 0.000 0.450 13 L N 1.029 122.200 121.223 -0.086 0.000 2.042 13 L HA -0.141 4.199 4.340 0.000 0.000 0.210 13 L C 2.449 179.262 176.870 -0.095 0.000 1.076 13 L CA 1.368 56.152 54.840 -0.094 0.000 0.749 13 L CB -0.954 41.047 42.059 -0.096 0.000 0.893 13 L HN 0.081 nan 8.230 nan 0.000 0.432 14 R N -0.612 119.821 120.500 -0.112 0.000 2.082 14 R HA -0.210 4.130 4.340 0.000 0.000 0.234 14 R C 2.314 178.557 176.300 -0.095 0.000 1.136 14 R CA 1.725 57.749 56.100 -0.126 0.000 0.935 14 R CB -0.395 29.779 30.300 -0.212 0.000 0.842 14 R HN 0.294 nan 8.270 nan 0.000 0.430 15 R N 0.578 121.025 120.500 -0.089 0.000 2.091 15 R HA -0.146 4.194 4.340 0.000 0.000 0.238 15 R C 2.182 178.447 176.300 -0.059 0.000 1.136 15 R CA 1.587 57.648 56.100 -0.065 0.000 0.959 15 R CB -0.286 29.979 30.300 -0.058 0.000 0.856 15 R HN 0.250 nan 8.270 nan 0.000 0.437 16 A N 0.721 123.501 122.820 -0.066 0.000 1.917 16 A HA -0.180 4.140 4.320 0.000 0.000 0.219 16 A C 2.363 179.908 177.584 -0.065 0.000 1.182 16 A CA 1.966 53.963 52.037 -0.067 0.000 0.633 16 A CB -0.839 18.112 19.000 -0.081 0.000 0.819 16 A HN 0.578 nan 8.150 nan 0.000 0.448 17 A N -0.320 122.459 122.820 -0.068 0.000 1.872 17 A HA -0.121 4.199 4.320 0.000 0.000 0.214 17 A C 1.910 179.467 177.584 -0.045 0.000 1.187 17 A CA 1.504 53.506 52.037 -0.059 0.000 0.614 17 A CB -0.574 18.393 19.000 -0.056 0.000 0.826 17 A HN 0.629 nan 8.150 nan 0.000 0.442 18 E N -0.294 119.880 120.200 -0.044 0.000 2.058 18 E HA -0.243 4.107 4.350 0.000 0.000 0.194 18 E C 2.010 178.593 176.600 -0.027 0.000 0.997 18 E CA 1.508 57.888 56.400 -0.033 0.000 0.801 18 E CB -0.203 29.478 29.700 -0.033 0.000 0.746 18 E HN 0.711 nan 8.360 nan 0.000 0.450 19 Q N -0.553 119.228 119.800 -0.031 0.000 2.403 19 Q HA 0.076 4.416 4.340 0.000 0.000 0.203 19 Q C 0.602 176.587 176.000 -0.025 0.000 0.932 19 Q CA 0.293 56.081 55.803 -0.024 0.000 0.945 19 Q CB 0.767 29.491 28.738 -0.025 0.000 1.045 19 Q HN 0.385 nan 8.270 nan 0.000 0.511 20 G N 2.072 110.852 108.800 -0.034 0.000 2.323 20 G HA2 -0.284 3.676 3.960 0.000 0.000 0.292 20 G HA3 -0.284 3.676 3.960 0.000 0.000 0.292 20 G C -0.551 174.328 174.900 -0.036 0.000 1.040 20 G CA 0.365 45.443 45.100 -0.038 0.000 0.942 20 G HN 0.364 nan 8.290 nan 0.000 0.506 21 E N -0.078 120.097 120.200 -0.041 0.000 2.279 21 E HA 0.557 4.907 4.350 0.000 0.000 0.252 21 E C 0.533 177.103 176.600 -0.051 0.000 0.894 21 E CA -0.299 56.079 56.400 -0.037 0.000 0.785 21 E CB 1.433 31.116 29.700 -0.028 0.000 1.237 21 E HN 0.644 nan 8.360 nan 0.000 0.418 22 A N 3.934 126.720 122.820 -0.056 0.000 2.507 22 A HA 0.381 4.701 4.320 0.000 0.000 0.235 22 A C 0.384 177.932 177.584 -0.060 0.000 1.070 22 A CA 0.032 52.024 52.037 -0.075 0.000 0.768 22 A CB 0.020 18.972 19.000 -0.079 0.000 1.011 22 A HN 0.693 nan 8.150 nan 0.000 0.502 23 I N -1.894 118.634 120.570 -0.070 0.000 3.170 23 I HA 0.826 4.996 4.170 0.000 0.000 0.312 23 I C 0.310 176.393 176.117 -0.056 0.000 1.085 23 I CA -1.264 60.003 61.300 -0.056 0.000 0.999 23 I CB 1.825 39.790 38.000 -0.057 0.000 1.233 23 I HN 0.701 nan 8.210 nan 0.000 0.467 24 A N 2.557 125.352 122.820 -0.042 0.000 2.425 24 A HA 0.526 4.846 4.320 0.000 0.000 0.242 24 A C -2.242 175.315 177.584 -0.045 0.000 1.077 24 A CA -1.118 50.897 52.037 -0.036 0.000 0.781 24 A CB -0.879 18.107 19.000 -0.024 0.000 1.020 24 A HN 0.665 nan 8.150 nan 0.000 0.494 25 P HA -0.005 nan 4.420 nan 0.000 0.266 25 P C 0.356 177.632 177.300 -0.040 0.000 1.193 25 P CA -0.135 62.938 63.100 -0.045 0.000 0.770 25 P CB 0.425 32.108 31.700 -0.029 0.000 0.836 26 L N 2.833 124.026 121.223 -0.050 0.000 2.307 26 L HA -0.027 4.313 4.340 0.000 0.000 0.211 26 L C 2.773 179.627 176.870 -0.027 0.000 1.099 26 L CA 1.278 56.093 54.840 -0.042 0.000 0.816 26 L CB -1.531 40.494 42.059 -0.058 0.000 0.952 26 L HN 0.530 nan 8.230 nan 0.000 0.455 27 R N 0.495 120.980 120.500 -0.024 0.000 2.190 27 R HA -0.261 4.079 4.340 0.000 0.000 0.255 27 R C 1.384 177.685 176.300 0.002 0.000 1.143 27 R CA 2.255 58.352 56.100 -0.005 0.000 0.965 27 R CB -0.886 29.417 30.300 0.005 0.000 0.889 27 R HN 0.310 nan 8.270 nan 0.000 0.448 28 D N 0.544 120.943 120.400 -0.002 0.000 2.183 28 D HA -0.049 4.591 4.640 0.000 0.000 0.203 28 D C 1.765 178.065 176.300 0.001 0.000 0.969 28 D CA 1.055 55.056 54.000 0.001 0.000 0.842 28 D CB 0.033 40.833 40.800 -0.000 0.000 0.957 28 D HN 0.260 nan 8.370 nan 0.000 0.484 29 L N 0.389 121.609 121.223 -0.004 0.000 2.554 29 L HA 0.091 4.431 4.340 0.000 0.000 0.226 29 L C 2.083 178.953 176.870 -0.000 0.000 1.137 29 L CA 0.622 55.461 54.840 -0.003 0.000 0.863 29 L CB -0.231 41.824 42.059 -0.007 0.000 0.985 29 L HN 0.140 nan 8.230 nan 0.000 0.451 30 I N -5.149 115.421 120.570 0.001 0.000 4.730 30 I HA 0.638 4.808 4.170 0.000 0.000 0.332 30 I C 0.560 176.686 176.117 0.015 0.000 1.299 30 I CA -0.006 61.297 61.300 0.006 0.000 1.294 30 I CB 0.843 38.844 38.000 0.002 0.000 1.317 30 I HN 0.027 nan 8.210 nan 0.000 0.457 31 G N 2.967 111.776 108.800 0.016 0.000 3.448 31 G HA2 -0.147 3.813 3.960 0.000 0.000 0.685 31 G HA3 -0.147 3.813 3.960 0.000 0.000 0.685 31 G C -0.127 174.795 174.900 0.037 0.000 1.151 31 G CA -0.123 44.991 45.100 0.025 0.000 1.023 31 G HN 0.269 nan 8.290 nan 0.000 0.499 32 I N 1.050 121.643 120.570 0.037 0.000 2.597 32 I HA -0.124 4.046 4.170 0.000 0.000 0.262 32 I C 2.066 178.229 176.117 0.077 0.000 1.194 32 I CA 2.574 63.907 61.300 0.055 0.000 1.437 32 I CB 0.007 38.033 38.000 0.044 0.000 1.096 32 I HN 0.680 nan 8.210 nan 0.000 0.451 33 D N -1.201 119.236 120.400 0.062 0.000 2.366 33 D HA -0.096 4.544 4.640 0.000 0.000 0.205 33 D C 0.850 177.203 176.300 0.089 0.000 1.022 33 D CA -0.015 54.025 54.000 0.066 0.000 0.868 33 D CB -0.840 39.985 40.800 0.042 0.000 0.953 33 D HN 0.278 nan 8.370 nan 0.000 0.514 34 N N 1.124 119.874 118.700 0.082 0.000 3.027 34 N HA 0.131 4.871 4.740 0.000 0.000 0.309 34 N C 1.051 176.632 175.510 0.119 0.000 1.222 34 N CA 0.133 53.234 53.050 0.085 0.000 1.187 34 N CB 0.317 38.836 38.487 0.054 0.000 1.458 34 N HN 0.206 nan 8.380 nan 0.000 0.535 35 A N 1.248 124.183 122.820 0.191 0.000 1.908 35 A HA -0.206 4.114 4.320 0.000 0.000 0.218 35 A C 2.012 179.747 177.584 0.252 0.000 1.181 35 A CA 1.658 53.870 52.037 0.292 0.000 0.627 35 A CB -0.503 18.777 19.000 0.467 0.000 0.818 35 A HN 0.693 nan 8.150 nan 0.000 0.445 36 E N -0.035 120.291 120.200 0.210 0.000 2.097 36 E HA -0.197 4.153 4.350 0.000 0.000 0.196 36 E C 1.980 178.662 176.600 0.136 0.000 1.000 36 E CA 1.531 58.038 56.400 0.178 0.000 0.804 36 E CB -0.306 29.462 29.700 0.113 0.000 0.740 36 E HN 0.552 nan 8.360 nan 0.000 0.454 37 A N 0.955 123.827 122.820 0.088 0.000 1.897 37 A HA 0.054 4.374 4.320 0.000 0.000 0.215 37 A C 2.436 180.033 177.584 0.022 0.000 1.181 37 A CA 1.504 53.572 52.037 0.051 0.000 0.620 37 A CB -0.834 18.185 19.000 0.031 0.000 0.821 37 A HN 0.437 nan 8.150 nan 0.000 0.443 38 A N -0.980 121.827 122.820 -0.021 0.000 1.873 38 A HA -0.204 4.116 4.320 0.000 0.000 0.218 38 A C 2.111 179.581 177.584 -0.189 0.000 1.193 38 A CA 1.789 53.732 52.037 -0.156 0.000 0.629 38 A CB -1.047 17.783 19.000 -0.284 0.000 0.826 38 A HN 0.616 nan 8.150 nan 0.000 0.447 39 Y N -0.315 119.949 120.300 -0.060 0.000 2.274 39 Y HA -0.090 4.460 4.550 0.000 0.000 0.290 39 Y C 2.863 178.771 175.900 0.014 0.000 1.145 39 Y CA 0.842 58.905 58.100 -0.062 0.000 1.203 39 Y CB -0.197 38.254 38.460 -0.016 0.000 0.984 39 Y HN 0.377 nan 8.280 nan 0.000 0.533 40 A N 0.192 123.109 122.820 0.162 0.000 1.898 40 A HA -0.163 4.157 4.320 0.000 0.000 0.216 40 A C 2.165 179.827 177.584 0.130 0.000 1.181 40 A CA 1.578 53.696 52.037 0.136 0.000 0.620 40 A CB -0.902 18.151 19.000 0.087 0.000 0.819 40 A HN 0.484 nan 8.150 nan 0.000 0.442 41 I N -0.586 120.018 120.570 0.057 0.000 2.179 41 I HA -0.308 3.862 4.170 0.000 0.000 0.242 41 I C 2.832 178.966 176.117 0.027 0.000 1.088 41 I CA 1.853 63.167 61.300 0.023 0.000 1.357 41 I CB -0.404 37.577 38.000 -0.033 0.000 1.051 41 I HN 0.558 nan 8.210 nan 0.000 0.409 42 Q N 0.432 120.234 119.800 0.004 0.000 2.096 42 Q HA -0.314 4.027 4.340 0.000 0.000 0.204 42 Q C 2.224 178.286 176.000 0.104 0.000 0.982 42 Q CA 2.015 57.822 55.803 0.007 0.000 0.850 42 Q CB -0.176 28.518 28.738 -0.073 0.000 0.901 42 Q HN 0.549 nan 8.270 nan 0.000 0.422 43 H N 0.104 119.224 119.070 0.083 0.000 2.353 43 H HA -0.109 4.447 4.556 0.000 0.000 0.300 43 H C 1.826 177.219 175.328 0.107 0.000 1.090 43 H CA 1.960 58.079 56.048 0.118 0.000 1.327 43 H CB -0.013 29.824 29.762 0.124 0.000 1.383 43 H HN 0.275 nan 8.280 nan 0.000 0.508 44 I N 0.832 121.484 120.570 0.137 0.000 2.194 44 I HA -0.285 3.885 4.170 0.000 0.000 0.246 44 I C 1.688 177.837 176.117 0.053 0.000 1.093 44 I CA 1.233 62.585 61.300 0.087 0.000 1.355 44 I CB -1.018 37.031 38.000 0.082 0.000 1.046 44 I HN 0.428 nan 8.210 nan 0.000 0.413 45 N N 0.526 119.252 118.700 0.044 0.000 2.250 45 N HA -0.063 4.677 4.740 0.000 0.000 0.181 45 N C 2.078 177.665 175.510 0.128 0.000 1.017 45 N CA 0.782 53.866 53.050 0.057 0.000 0.866 45 N CB -0.258 38.242 38.487 0.022 0.000 0.985 45 N HN 0.163 nan 8.380 nan 0.000 0.429 46 V N 1.453 121.440 119.914 0.121 0.000 2.261 46 V HA -0.228 3.892 4.120 0.000 0.000 0.246 46 V C 2.453 178.620 176.094 0.121 0.000 1.047 46 V CA 1.550 63.990 62.300 0.232 0.000 1.015 46 V CB -0.548 31.342 31.823 0.110 0.000 0.642 46 V HN 0.179 nan 8.190 nan 0.000 0.446 47 Q N -0.484 119.284 119.800 -0.054 0.000 2.096 47 Q HA -0.247 4.093 4.340 0.000 0.000 0.208 47 Q C 2.283 178.299 176.000 0.027 0.000 0.993 47 Q CA 2.246 58.019 55.803 -0.051 0.000 0.862 47 Q CB -0.675 28.004 28.738 -0.098 0.000 0.915 47 Q HN 0.784 nan 8.270 nan 0.000 0.416 48 H N -0.172 118.882 119.070 -0.027 0.000 2.319 48 H HA -0.138 4.418 4.556 0.000 0.000 0.299 48 H C 1.125 176.423 175.328 -0.049 0.000 1.092 48 H CA 1.964 57.995 56.048 -0.028 0.000 1.302 48 H CB 0.137 29.884 29.762 -0.026 0.000 1.373 48 H HN 0.256 nan 8.280 nan 0.000 0.497 49 D N 0.080 120.531 120.400 0.086 0.000 2.117 49 D HA -0.116 4.524 4.640 0.000 0.000 0.197 49 D C 2.588 178.806 176.300 -0.137 0.000 0.987 49 D CA 1.036 54.981 54.000 -0.092 0.000 0.829 49 D CB -0.301 40.321 40.800 -0.297 0.000 0.961 49 D HN 0.195 nan 8.370 nan 0.000 0.460 50 V N 1.169 121.077 119.914 -0.010 0.000 2.343 50 V HA -0.244 3.876 4.120 0.000 0.000 0.247 50 V C 2.410 178.479 176.094 -0.042 0.000 1.051 50 V CA 1.782 64.098 62.300 0.026 0.000 1.036 50 V CB -0.808 31.066 31.823 0.085 0.000 0.654 50 V HN 0.217 nan 8.190 nan 0.000 0.451 51 A N -1.100 121.672 122.820 -0.079 0.000 2.131 51 A HA -0.231 4.089 4.320 0.000 0.000 0.220 51 A C 1.958 179.460 177.584 -0.137 0.000 1.158 51 A CA 1.448 53.421 52.037 -0.107 0.000 0.665 51 A CB -0.361 18.554 19.000 -0.142 0.000 0.795 51 A HN 0.682 nan 8.150 nan 0.000 0.460 52 Q N -1.892 117.809 119.800 -0.165 0.000 2.204 52 Q HA 0.321 4.661 4.340 0.000 0.000 0.209 52 Q C 1.012 176.946 176.000 -0.109 0.000 0.861 52 Q CA 0.301 56.013 55.803 -0.151 0.000 0.971 52 Q CB 0.475 29.103 28.738 -0.183 0.000 1.095 52 Q HN 0.812 nan 8.270 nan 0.000 0.486 53 G N 1.538 110.287 108.800 -0.084 0.000 2.213 53 G HA2 -0.260 3.700 3.960 0.000 0.000 0.236 53 G HA3 -0.260 3.700 3.960 0.000 0.000 0.236 53 G C 0.232 175.098 174.900 -0.057 0.000 0.991 53 G CA -0.505 44.559 45.100 -0.060 0.000 0.629 53 G HN 0.238 nan 8.290 nan 0.000 0.517 54 R N 0.595 121.026 120.500 -0.115 0.000 2.590 54 R HA 0.391 4.731 4.340 0.000 0.000 0.274 54 R C 0.555 176.909 176.300 0.089 0.000 1.061 54 R CA -0.032 55.985 56.100 -0.139 0.000 1.081 54 R CB 0.512 30.450 30.300 -0.604 0.000 0.984 54 R HN 0.354 nan 8.270 nan 0.000 0.448 55 R N 2.595 123.219 120.500 0.207 0.000 2.265 55 R HA 0.201 4.541 4.340 0.000 0.000 0.328 55 R C -0.882 175.622 176.300 0.340 0.000 0.969 55 R CA -0.534 55.705 56.100 0.232 0.000 0.832 55 R CB 1.121 31.494 30.300 0.122 0.000 1.139 55 R HN 0.335 nan 8.270 nan 0.000 0.457 56 V N 6.266 126.322 119.914 0.237 0.000 2.521 56 V HA 0.003 4.123 4.120 0.000 0.000 0.286 56 V C 1.156 177.262 176.094 0.020 0.000 1.034 56 V CA 0.151 62.456 62.300 0.009 0.000 1.045 56 V CB 1.282 33.070 31.823 -0.058 0.000 0.974 56 V HN 0.808 nan 8.190 nan 0.000 0.480 57 V N 1.702 121.616 119.914 0.000 0.000 3.604 57 V HA 0.807 4.927 4.120 0.000 0.000 0.277 57 V C 0.682 176.771 176.094 -0.008 0.000 1.399 57 V CA 0.809 63.127 62.300 0.030 0.000 1.034 57 V CB -0.042 31.836 31.823 0.093 0.000 0.824 57 V HN 1.086 nan 8.190 nan 0.000 0.439 58 G N 0.188 108.954 108.800 -0.056 0.000 2.323 58 G HA2 0.507 4.467 3.960 0.000 0.000 0.291 58 G HA3 0.507 4.467 3.960 0.000 0.000 0.291 58 G C -1.697 173.150 174.900 -0.087 0.000 1.278 58 G CA -0.866 44.193 45.100 -0.070 0.000 0.860 58 G HN 0.227 nan 8.290 nan 0.000 0.504 59 R N -0.320 120.140 120.500 -0.066 0.000 2.930 59 R HA 0.764 5.104 4.340 0.000 0.000 0.257 59 R C -0.852 175.450 176.300 0.004 0.000 1.107 59 R CA -0.904 55.192 56.100 -0.006 0.000 0.999 59 R CB 1.871 32.166 30.300 -0.008 0.000 1.209 59 R HN 0.735 nan 8.270 nan 0.000 0.486 60 K N 0.781 121.238 120.400 0.096 0.000 2.468 60 K HA 0.356 4.676 4.320 0.000 0.000 0.252 60 K C -1.511 175.201 176.600 0.186 0.000 0.932 60 K CA -0.524 55.811 56.287 0.080 0.000 0.794 60 K CB 2.170 34.690 32.500 0.032 0.000 1.241 60 K HN 0.322 nan 8.250 nan 0.000 0.428 61 V N 2.637 122.644 119.914 0.155 0.000 2.398 61 V HA 0.590 4.710 4.120 0.000 0.000 0.286 61 V C 0.688 176.845 176.094 0.104 0.000 1.026 61 V CA -0.501 61.913 62.300 0.189 0.000 0.868 61 V CB 1.215 33.146 31.823 0.180 0.000 0.982 61 V HN 0.885 nan 8.190 nan 0.000 0.443 62 G N 2.709 111.565 108.800 0.093 0.000 2.667 62 G HA2 0.622 4.582 3.960 0.000 0.000 0.310 62 G HA3 0.622 4.582 3.960 0.000 0.000 0.310 62 G C -0.134 174.779 174.900 0.021 0.000 1.259 62 G CA -1.181 43.954 45.100 0.058 0.000 1.019 62 G HN 0.856 nan 8.290 nan 0.000 0.496 63 L N -0.636 120.612 121.223 0.043 0.000 3.739 63 L HA -0.210 4.130 4.340 0.000 0.000 0.442 63 L C 1.369 178.235 176.870 -0.007 0.000 1.241 63 L CA 0.519 55.385 54.840 0.042 0.000 0.819 63 L CB -2.127 39.982 42.059 0.083 0.000 1.679 63 L HN 0.725 nan 8.230 nan 0.000 0.889 64 T N -3.882 110.679 114.554 0.012 0.000 3.330 64 T HA 0.170 4.520 4.350 0.000 0.000 0.249 64 T C 0.246 174.976 174.700 0.050 0.000 0.980 64 T CA -0.183 61.911 62.100 -0.010 0.000 0.920 64 T CB -0.023 68.847 68.868 0.004 0.000 1.065 64 T HN 0.450 nan 8.240 nan 0.000 0.588 65 H N 0.131 119.178 119.070 -0.038 0.000 3.042 65 H HA 0.280 4.836 4.556 0.000 0.000 0.345 65 H C -2.753 172.559 175.328 -0.027 0.000 1.052 65 H CA -1.831 54.202 56.048 -0.025 0.000 1.311 65 H CB 2.701 32.454 29.762 -0.014 0.000 1.810 65 H HN -0.183 nan 8.280 nan 0.000 0.505 66 P HA -0.190 nan 4.420 nan 0.000 0.216 66 P C 1.250 178.655 177.300 0.176 0.000 1.157 66 P CA 1.814 64.981 63.100 0.112 0.000 0.880 66 P CB 0.488 32.206 31.700 0.030 0.000 0.791 67 K N -0.653 119.944 120.400 0.328 0.000 2.009 67 K HA -0.110 4.210 4.320 0.000 0.000 0.210 67 K C 1.956 178.574 176.600 0.029 0.000 1.049 67 K CA 1.523 57.864 56.287 0.091 0.000 0.929 67 K CB -1.009 31.447 32.500 -0.072 0.000 0.714 67 K HN 0.001 nan 8.250 nan 0.000 0.440 68 V N 1.811 121.737 119.914 0.019 0.000 2.594 68 V HA -0.249 3.871 4.120 0.000 0.000 0.253 68 V C 2.179 178.300 176.094 0.045 0.000 1.069 68 V CA 1.624 63.933 62.300 0.014 0.000 1.082 68 V CB -0.503 31.329 31.823 0.017 0.000 0.680 68 V HN 0.354 nan 8.190 nan 0.000 0.469 69 Q N -0.720 119.110 119.800 0.051 0.000 2.020 69 Q HA -0.185 4.155 4.340 0.000 0.000 0.198 69 Q C 2.403 178.405 176.000 0.004 0.000 0.974 69 Q CA 1.245 57.061 55.803 0.022 0.000 0.829 69 Q CB -0.234 28.500 28.738 -0.007 0.000 0.894 69 Q HN 0.518 nan 8.270 nan 0.000 0.433 70 Q N 0.614 120.419 119.800 0.008 0.000 2.291 70 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 70 Q C 1.730 177.734 176.000 0.006 0.000 0.976 70 Q CA 1.229 57.031 55.803 -0.001 0.000 0.875 70 Q CB -0.210 28.532 28.738 0.006 0.000 0.927 70 Q HN 0.481 nan 8.270 nan 0.000 0.450 71 Q N -0.147 119.662 119.800 0.016 0.000 2.369 71 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 71 Q C 0.426 176.446 176.000 0.034 0.000 0.963 71 Q CA 0.648 56.462 55.803 0.019 0.000 0.894 71 Q CB 0.310 29.055 28.738 0.012 0.000 0.965 71 Q HN 0.186 nan 8.270 nan 0.000 0.475 72 L N -0.645 120.605 121.223 0.045 0.000 2.959 72 L HA 0.395 4.735 4.340 0.000 0.000 0.259 72 L C 0.725 177.621 176.870 0.043 0.000 1.185 72 L CA 0.684 55.570 54.840 0.078 0.000 0.998 72 L CB 0.936 43.086 42.059 0.152 0.000 1.337 72 L HN 0.232 nan 8.230 nan 0.000 0.555 73 G N 0.378 109.179 108.800 0.001 0.000 2.225 73 G HA2 -0.156 3.804 3.960 0.000 0.000 0.264 73 G HA3 -0.156 3.804 3.960 0.000 0.000 0.264 73 G C 0.119 174.957 174.900 -0.104 0.000 1.060 73 G CA 0.475 45.556 45.100 -0.033 0.000 0.833 73 G HN 0.447 nan 8.290 nan 0.000 0.498 74 V N -4.154 115.678 119.914 -0.135 0.000 3.167 74 V HA 0.951 5.071 4.120 0.000 0.000 0.310 74 V C -0.012 175.998 176.094 -0.140 0.000 1.207 74 V CA -0.080 62.078 62.300 -0.236 0.000 1.059 74 V CB 2.386 33.895 31.823 -0.522 0.000 1.079 74 V HN 0.451 nan 8.190 nan 0.000 0.446 75 D N -0.793 119.523 120.400 -0.140 0.000 2.692 75 D HA 0.264 4.904 4.640 0.000 0.000 0.290 75 D C -0.131 176.118 176.300 -0.084 0.000 1.455 75 D CA -0.116 53.834 54.000 -0.082 0.000 0.796 75 D CB 0.580 41.349 40.800 -0.052 0.000 1.131 75 D HN 0.534 nan 8.370 nan 0.000 0.467 76 Q N 0.329 120.055 119.800 -0.123 0.000 2.451 76 Q HA 0.496 4.836 4.340 0.000 0.000 0.281 76 Q C -2.764 173.100 176.000 -0.226 0.000 1.099 76 Q CA -1.573 54.154 55.803 -0.127 0.000 0.806 76 Q CB 2.923 31.675 28.738 0.025 0.000 1.419 76 Q HN -0.005 nan 8.270 nan 0.000 0.427 77 P HA 0.208 nan 4.420 nan 0.000 0.297 77 P C -0.905 176.196 177.300 -0.331 0.000 1.303 77 P CA -0.177 62.513 63.100 -0.683 0.000 0.753 77 P CB 0.653 31.516 31.700 -1.396 0.000 1.281 78 D N -1.524 118.800 120.400 -0.127 0.000 2.490 78 D HA 0.570 5.210 4.640 0.000 0.000 0.232 78 D C -1.602 174.939 176.300 0.402 0.000 1.053 78 D CA -0.448 53.682 54.000 0.216 0.000 0.914 78 D CB 1.030 41.896 40.800 0.110 0.000 1.431 78 D HN 0.232 nan 8.370 nan 0.000 0.483 79 F N -0.096 120.095 119.950 0.402 0.000 2.581 79 F HA 0.804 5.331 4.527 0.000 0.000 0.311 79 F C -0.605 175.337 175.800 0.236 0.000 1.113 79 F CA -0.641 57.570 58.000 0.351 0.000 0.935 79 F CB 1.722 40.991 39.000 0.448 0.000 1.232 79 F HN 0.314 nan 8.300 nan 0.000 0.445 80 G N 1.473 110.477 108.800 0.339 0.000 2.569 80 G HA2 0.579 4.539 3.960 0.000 0.000 0.300 80 G HA3 0.579 4.539 3.960 0.000 0.000 0.300 80 G C -1.628 173.414 174.900 0.237 0.000 1.269 80 G CA -1.130 44.059 45.100 0.148 0.000 0.959 80 G HN 0.709 nan 8.290 nan 0.000 0.478 81 T N 1.203 115.814 114.554 0.096 0.000 2.799 81 T HA 0.492 4.842 4.350 0.000 0.000 0.286 81 T C 0.086 174.648 174.700 -0.231 0.000 0.973 81 T CA -0.113 61.949 62.100 -0.063 0.000 1.035 81 T CB 0.946 69.721 68.868 -0.155 0.000 0.932 81 T HN 0.243 nan 8.240 nan 0.000 0.469 82 L N 3.517 124.590 121.223 -0.250 0.000 2.309 82 L HA 0.601 4.941 4.340 0.000 0.000 0.282 82 L C -0.754 175.957 176.870 -0.264 0.000 1.036 82 L CA -0.811 53.944 54.840 -0.141 0.000 0.806 82 L CB 0.812 42.828 42.059 -0.071 0.000 1.220 82 L HN 0.527 nan 8.230 nan 0.000 0.429 83 F N 0.183 120.241 119.950 0.181 0.000 2.507 83 F HA 0.480 5.007 4.527 0.000 0.000 0.327 83 F C 1.128 176.995 175.800 0.112 0.000 1.068 83 F CA -0.450 57.620 58.000 0.116 0.000 0.965 83 F CB 1.746 40.789 39.000 0.071 0.000 1.192 83 F HN 0.536 nan 8.300 nan 0.000 0.476 84 A N 1.133 124.113 122.820 0.267 0.000 1.892 84 A HA -0.227 4.093 4.320 0.000 0.000 0.218 84 A C 1.864 179.456 177.584 0.013 0.000 1.188 84 A CA 2.152 54.262 52.037 0.122 0.000 0.631 84 A CB -0.992 18.056 19.000 0.080 0.000 0.822 84 A HN 0.840 nan 8.150 nan 0.000 0.447 85 D N -0.781 119.628 120.400 0.015 0.000 2.403 85 D HA -0.128 4.513 4.640 0.000 0.000 0.227 85 D C 1.554 177.762 176.300 -0.153 0.000 0.995 85 D CA 1.007 54.951 54.000 -0.094 0.000 0.928 85 D CB -0.319 40.440 40.800 -0.070 0.000 0.887 85 D HN 0.563 nan 8.370 nan 0.000 0.529 86 M N -0.011 119.544 119.600 -0.074 0.000 2.509 86 M HA 0.063 4.543 4.480 0.000 0.000 0.250 86 M C 0.808 176.766 176.300 -0.570 0.000 1.132 86 M CA -0.068 55.167 55.300 -0.108 0.000 1.080 86 M CB 0.698 33.410 32.600 0.187 0.000 1.408 86 M HN 0.037 nan 8.290 nan 0.000 0.484 87 C N 1.864 120.739 119.300 -0.708 0.000 2.464 87 C HA 0.278 4.738 4.460 0.000 0.000 0.370 87 C C -0.482 174.163 174.990 -0.575 0.000 1.267 87 C CA -0.589 57.881 59.018 -0.913 0.000 1.781 87 C CB -1.094 26.381 27.740 -0.442 0.000 2.431 87 C HN 0.300 nan 8.230 nan 0.000 0.556 88 Y N 3.414 123.491 120.300 -0.372 0.000 2.446 88 Y HA 0.556 5.106 4.550 0.000 0.000 0.338 88 Y C 1.022 176.843 175.900 -0.132 0.000 1.055 88 Y CA 0.331 58.312 58.100 -0.199 0.000 1.101 88 Y CB 1.553 39.903 38.460 -0.183 0.000 1.221 88 Y HN 0.850 nan 8.280 nan 0.000 0.460 89 G N 0.648 109.485 108.800 0.062 0.000 2.562 89 G HA2 0.118 4.078 3.960 0.000 0.000 0.275 89 G HA3 0.118 4.078 3.960 0.000 0.000 0.275 89 G C -0.885 174.032 174.900 0.030 0.000 1.196 89 G CA -0.532 44.583 45.100 0.025 0.000 0.908 89 G HN 0.578 nan 8.290 nan 0.000 0.524 90 D N -0.639 119.766 120.400 0.009 0.000 2.493 90 D HA -0.082 4.558 4.640 0.000 0.000 0.240 90 D C 1.059 177.354 176.300 -0.008 0.000 1.142 90 D CA 0.684 54.683 54.000 -0.001 0.000 0.872 90 D CB -0.096 40.697 40.800 -0.012 0.000 1.173 90 D HN 0.641 nan 8.370 nan 0.000 0.467 91 N N 1.425 120.116 118.700 -0.016 0.000 2.754 91 N HA -0.260 4.481 4.740 0.000 0.000 0.248 91 N C -0.468 175.028 175.510 -0.024 0.000 1.093 91 N CA 0.475 53.513 53.050 -0.019 0.000 0.699 91 N CB -0.363 38.117 38.487 -0.011 0.000 1.016 91 N HN 0.632 nan 8.380 nan 0.000 0.552 92 E N -0.083 120.097 120.200 -0.033 0.000 2.302 92 E HA 0.579 4.929 4.350 0.000 0.000 0.255 92 E C -0.231 176.316 176.600 -0.089 0.000 1.099 92 E CA -0.648 55.740 56.400 -0.020 0.000 0.929 92 E CB 0.918 30.650 29.700 0.054 0.000 1.203 92 E HN 0.255 nan 8.360 nan 0.000 0.459 93 I N 2.378 122.903 120.570 -0.075 0.000 2.362 93 I HA 0.290 4.460 4.170 0.000 0.000 0.289 93 I C -0.530 175.448 176.117 -0.232 0.000 0.994 93 I CA -0.477 60.740 61.300 -0.138 0.000 1.158 93 I CB 1.169 39.138 38.000 -0.053 0.000 1.315 93 I HN 0.362 nan 8.210 nan 0.000 0.451 94 I N 8.060 128.354 120.570 -0.460 0.000 2.359 94 I HA 0.319 4.489 4.170 0.000 0.000 0.294 94 I C -2.298 173.703 176.117 -0.193 0.000 0.987 94 I CA -2.092 58.843 61.300 -0.607 0.000 1.225 94 I CB 1.333 38.701 38.000 -1.055 0.000 1.366 94 I HN 0.186 nan 8.210 nan 0.000 0.466 95 P HA -0.029 nan 4.420 nan 0.000 0.267 95 P C 0.336 177.758 177.300 0.203 0.000 1.209 95 P CA 0.034 63.195 63.100 0.101 0.000 0.763 95 P CB 0.310 32.065 31.700 0.092 0.000 0.816 96 F N 3.886 123.929 119.950 0.156 0.000 2.250 96 F HA -0.200 4.327 4.527 0.000 0.000 0.301 96 F C 1.957 177.831 175.800 0.122 0.000 1.077 96 F CA 2.102 60.221 58.000 0.198 0.000 1.348 96 F CB -0.306 38.778 39.000 0.141 0.000 1.040 96 F HN 0.258 nan 8.300 nan 0.000 0.509 97 S N -0.705 115.029 115.700 0.056 0.000 2.527 97 S HA -0.076 4.394 4.470 0.000 0.000 0.222 97 S C 2.021 176.588 174.600 -0.055 0.000 0.985 97 S CA 0.404 58.581 58.200 -0.039 0.000 0.921 97 S CB -0.381 62.850 63.200 0.051 0.000 0.772 97 S HN 0.344 nan 8.310 nan 0.000 0.529 98 R N 1.989 122.484 120.500 -0.008 0.000 2.091 98 R HA 0.057 4.397 4.340 0.000 0.000 0.238 98 R C 0.114 176.409 176.300 -0.009 0.000 1.136 98 R CA 1.290 57.403 56.100 0.021 0.000 0.959 98 R CB -0.922 29.425 30.300 0.078 0.000 0.856 98 R HN 0.383 nan 8.270 nan 0.000 0.437 99 V N 1.569 121.450 119.914 -0.056 0.000 2.435 99 V HA 0.126 4.246 4.120 0.000 0.000 0.290 99 V C 1.016 177.025 176.094 -0.141 0.000 1.030 99 V CA -0.589 61.675 62.300 -0.060 0.000 0.881 99 V CB 1.562 33.382 31.823 -0.005 0.000 0.983 99 V HN 0.181 nan 8.190 nan 0.000 0.445 100 L N 4.062 125.226 121.223 -0.100 0.000 1.955 100 L HA -0.089 4.251 4.340 0.000 0.000 0.213 100 L C 1.394 178.212 176.870 -0.085 0.000 1.072 100 L CA 2.055 56.831 54.840 -0.107 0.000 0.755 100 L CB -0.315 41.681 42.059 -0.106 0.000 0.888 100 L HN 0.777 nan 8.230 nan 0.000 0.432 101 Q N 0.005 119.806 119.800 0.001 0.000 2.851 101 Q HA 0.277 4.617 4.340 0.000 0.000 0.331 101 Q C -2.290 173.859 176.000 0.248 0.000 0.979 101 Q CA -2.068 53.840 55.803 0.175 0.000 0.955 101 Q CB 0.771 29.744 28.738 0.392 0.000 1.298 101 Q HN 0.188 nan 8.270 nan 0.000 0.432 102 P HA -0.134 nan 4.420 nan 0.000 0.257 102 P C -0.810 176.444 177.300 -0.077 0.000 1.144 102 P CA 0.869 63.919 63.100 -0.084 0.000 0.761 102 P CB 0.368 31.884 31.700 -0.307 0.000 0.734 103 R N 2.829 123.284 120.500 -0.074 0.000 2.515 103 R HA 0.440 4.780 4.340 0.000 0.000 0.278 103 R C -0.485 175.721 176.300 -0.156 0.000 1.107 103 R CA -0.730 55.270 56.100 -0.167 0.000 0.945 103 R CB 1.019 31.172 30.300 -0.245 0.000 1.219 103 R HN 0.363 nan 8.270 nan 0.000 0.434 104 I N -1.023 119.377 120.570 -0.283 0.000 2.822 104 I HA 0.683 4.853 4.170 0.000 0.000 0.312 104 I C -0.447 175.575 176.117 -0.158 0.000 1.011 104 I CA -0.681 60.478 61.300 -0.234 0.000 1.105 104 I CB 1.578 39.315 38.000 -0.438 0.000 1.291 104 I HN 0.626 nan 8.210 nan 0.000 0.474 105 E N 1.977 122.133 120.200 -0.072 0.000 2.363 105 E HA 0.732 5.082 4.350 0.000 0.000 0.281 105 E C -1.725 174.881 176.600 0.009 0.000 0.953 105 E CA -1.265 55.119 56.400 -0.027 0.000 0.778 105 E CB 1.502 31.193 29.700 -0.014 0.000 1.220 105 E HN 0.913 nan 8.360 nan 0.000 0.431 106 A N 2.683 125.518 122.820 0.025 0.000 2.366 106 A HA 0.487 4.807 4.320 0.000 0.000 0.272 106 A C -0.349 177.256 177.584 0.035 0.000 1.135 106 A CA -0.130 51.929 52.037 0.038 0.000 0.804 106 A CB 0.438 19.468 19.000 0.050 0.000 1.064 106 A HN 0.655 nan 8.150 nan 0.000 0.499 107 E N 1.036 121.257 120.200 0.036 0.000 2.456 107 E HA 0.551 4.901 4.350 0.000 0.000 0.276 107 E C -1.357 175.260 176.600 0.028 0.000 0.981 107 E CA -0.734 55.684 56.400 0.030 0.000 0.814 107 E CB 2.014 31.730 29.700 0.027 0.000 1.382 107 E HN 0.593 nan 8.360 nan 0.000 0.459 108 I N 1.467 122.050 120.570 0.022 0.000 2.378 108 I HA 0.455 4.625 4.170 0.000 0.000 0.291 108 I C -0.455 175.672 176.117 0.016 0.000 0.992 108 I CA -0.536 60.777 61.300 0.022 0.000 1.154 108 I CB 1.521 39.530 38.000 0.015 0.000 1.315 108 I HN 0.469 nan 8.210 nan 0.000 0.448 109 A N 7.786 130.619 122.820 0.022 0.000 2.312 109 A HA 0.888 5.208 4.320 0.000 0.000 0.328 109 A C -0.803 176.800 177.584 0.033 0.000 1.158 109 A CA -0.484 51.560 52.037 0.011 0.000 0.821 109 A CB 0.961 19.967 19.000 0.010 0.000 1.170 109 A HN 0.693 nan 8.150 nan 0.000 0.490 110 L N 1.831 123.068 121.223 0.023 0.000 2.386 110 L HA 0.554 4.894 4.340 0.000 0.000 0.271 110 L C -0.969 175.934 176.870 0.054 0.000 0.993 110 L CA -0.952 53.914 54.840 0.043 0.000 0.819 110 L CB 2.111 44.174 42.059 0.007 0.000 1.294 110 L HN 0.417 nan 8.230 nan 0.000 0.414 111 V N 3.855 123.833 119.914 0.105 0.000 2.459 111 V HA 0.414 4.534 4.120 0.000 0.000 0.295 111 V C 0.169 176.308 176.094 0.075 0.000 1.029 111 V CA -0.521 61.849 62.300 0.117 0.000 0.874 111 V CB 1.985 33.946 31.823 0.230 0.000 0.985 111 V HN 0.506 nan 8.190 nan 0.000 0.438 112 L N 3.733 124.980 121.223 0.041 0.000 2.350 112 L HA 0.385 4.725 4.340 0.000 0.000 0.275 112 L C 1.368 178.240 176.870 0.002 0.000 1.099 112 L CA -0.011 54.834 54.840 0.009 0.000 0.808 112 L CB 0.649 42.703 42.059 -0.008 0.000 1.149 112 L HN 0.677 nan 8.230 nan 0.000 0.442 113 N N 0.971 119.659 118.700 -0.021 0.000 2.135 113 N HA -0.048 4.692 4.740 0.000 0.000 0.186 113 N C 0.259 175.755 175.510 -0.023 0.000 1.027 113 N CA 0.764 53.794 53.050 -0.033 0.000 0.849 113 N CB 0.314 38.774 38.487 -0.045 0.000 1.002 113 N HN 0.525 nan 8.380 nan 0.000 0.425 114 R N 0.236 120.722 120.500 -0.023 0.000 2.844 114 R HA 0.281 4.621 4.340 0.000 0.000 0.264 114 R C -1.825 174.460 176.300 -0.025 0.000 1.077 114 R CA -0.652 55.435 56.100 -0.021 0.000 0.953 114 R CB -0.043 30.242 30.300 -0.024 0.000 1.272 114 R HN -0.222 nan 8.270 nan 0.000 0.447 115 D N 0.979 121.363 120.400 -0.026 0.000 2.362 115 D HA 0.314 4.954 4.640 0.000 0.000 0.242 115 D C -0.106 176.170 176.300 -0.039 0.000 1.132 115 D CA 0.077 54.058 54.000 -0.032 0.000 0.907 115 D CB 0.790 41.572 40.800 -0.029 0.000 1.195 115 D HN 0.296 nan 8.370 nan 0.000 0.429 116 L N 2.377 123.570 121.223 -0.050 0.000 2.433 116 L HA 0.245 4.585 4.340 0.000 0.000 0.256 116 L C -1.971 174.859 176.870 -0.066 0.000 1.063 116 L CA -1.416 53.390 54.840 -0.057 0.000 0.922 116 L CB 1.950 43.970 42.059 -0.065 0.000 1.238 116 L HN 0.128 nan 8.230 nan 0.000 0.466 117 P HA 0.082 nan 4.420 nan 0.000 0.252 117 P C 0.640 177.901 177.300 -0.065 0.000 1.218 117 P CA 0.060 63.123 63.100 -0.062 0.000 0.807 117 P CB 0.515 32.186 31.700 -0.048 0.000 1.072 118 A N 0.695 123.480 122.820 -0.059 0.000 2.520 118 A HA 0.225 4.545 4.320 0.000 0.000 0.245 118 A C 1.418 178.958 177.584 -0.074 0.000 1.072 118 A CA 0.536 52.539 52.037 -0.056 0.000 0.761 118 A CB -0.282 18.691 19.000 -0.045 0.000 1.004 118 A HN 0.258 nan 8.150 nan 0.000 0.499 119 T N -1.064 113.447 114.554 -0.072 0.000 3.113 119 T HA 0.041 4.391 4.350 0.000 0.000 0.256 119 T C 0.238 174.890 174.700 -0.079 0.000 1.131 119 T CA 0.906 62.952 62.100 -0.090 0.000 1.074 119 T CB -0.178 68.641 68.868 -0.081 0.000 0.944 119 T HN 0.722 nan 8.240 nan 0.000 0.516 120 D N 0.675 121.042 120.400 -0.056 0.000 2.650 120 D HA 0.193 4.833 4.640 0.000 0.000 0.265 120 D C 0.235 176.522 176.300 -0.023 0.000 1.339 120 D CA -0.810 53.169 54.000 -0.036 0.000 0.816 120 D CB -0.937 39.849 40.800 -0.023 0.000 1.091 120 D HN 0.424 nan 8.370 nan 0.000 0.483 121 I N 1.691 122.241 120.570 -0.034 0.000 3.017 121 I HA -0.082 4.088 4.170 0.000 0.000 0.310 121 I C 1.266 177.388 176.117 0.008 0.000 1.220 121 I CA 0.639 61.926 61.300 -0.022 0.000 1.450 121 I CB 0.170 38.146 38.000 -0.040 0.000 1.317 121 I HN 0.120 nan 8.210 nan 0.000 0.570 122 T N 2.042 116.611 114.554 0.026 0.000 2.923 122 T HA 0.271 4.621 4.350 0.000 0.000 0.281 122 T C 0.675 175.439 174.700 0.106 0.000 0.995 122 T CA -0.562 61.583 62.100 0.074 0.000 0.985 122 T CB 1.306 70.220 68.868 0.076 0.000 1.114 122 T HN 0.488 nan 8.240 nan 0.000 0.548 123 F N 1.698 121.648 119.950 -0.001 0.000 2.102 123 F HA -0.095 4.432 4.527 0.000 0.000 0.298 123 F C 2.363 178.195 175.800 0.054 0.000 1.105 123 F CA 2.404 60.400 58.000 -0.007 0.000 1.239 123 F CB -0.273 38.712 39.000 -0.025 0.000 0.991 123 F HN 0.812 nan 8.300 nan 0.000 0.474 124 D N -0.328 120.222 120.400 0.250 0.000 2.117 124 D HA -0.218 4.422 4.640 0.000 0.000 0.198 124 D C 1.728 178.074 176.300 0.077 0.000 0.982 124 D CA 1.580 55.685 54.000 0.175 0.000 0.828 124 D CB -0.930 39.953 40.800 0.138 0.000 0.967 124 D HN 0.456 nan 8.370 nan 0.000 0.464 125 E N 0.476 120.702 120.200 0.043 0.000 2.085 125 E HA -0.131 4.219 4.350 0.000 0.000 0.194 125 E C 2.367 178.958 176.600 -0.015 0.000 0.994 125 E CA 0.587 56.992 56.400 0.010 0.000 0.801 125 E CB -0.160 29.542 29.700 0.003 0.000 0.743 125 E HN 0.222 nan 8.360 nan 0.000 0.453 126 L N -0.075 121.115 121.223 -0.055 0.000 2.141 126 L HA -0.169 4.171 4.340 0.000 0.000 0.209 126 L C 2.237 179.047 176.870 -0.100 0.000 1.094 126 L CA 1.073 55.853 54.840 -0.101 0.000 0.763 126 L CB -0.150 41.812 42.059 -0.162 0.000 0.908 126 L HN 0.110 nan 8.230 nan 0.000 0.437 127 Y N 0.475 120.631 120.300 -0.239 0.000 2.224 127 Y HA -0.286 4.264 4.550 0.000 0.000 0.289 127 Y C 2.387 178.211 175.900 -0.128 0.000 1.146 127 Y CA 1.856 59.823 58.100 -0.223 0.000 1.182 127 Y CB -0.557 37.761 38.460 -0.237 0.000 0.983 127 Y HN 0.392 nan 8.280 nan 0.000 0.524 128 N N -0.674 118.083 118.700 0.095 0.000 2.571 128 N HA -0.028 4.712 4.740 0.000 0.000 0.189 128 N C 1.080 176.587 175.510 -0.004 0.000 1.154 128 N CA 0.462 53.525 53.050 0.022 0.000 0.907 128 N CB -0.037 38.447 38.487 -0.004 0.000 0.977 128 N HN 0.280 nan 8.380 nan 0.000 0.449 129 A N 0.176 122.991 122.820 -0.009 0.000 2.430 129 A HA 0.286 4.606 4.320 0.000 0.000 0.243 129 A C 0.377 177.942 177.584 -0.032 0.000 1.254 129 A CA -0.386 51.634 52.037 -0.029 0.000 0.914 129 A CB 0.194 19.172 19.000 -0.036 0.000 0.998 129 A HN 0.160 nan 8.150 nan 0.000 0.515 130 I N 0.594 121.152 120.570 -0.020 0.000 2.337 130 I HA 0.142 4.312 4.170 0.000 0.000 0.291 130 I C 1.293 177.370 176.117 -0.067 0.000 1.046 130 I CA -0.149 61.138 61.300 -0.022 0.000 1.324 130 I CB 1.532 39.534 38.000 0.005 0.000 1.409 130 I HN 0.330 nan 8.210 nan 0.000 0.494 131 E N 6.041 126.190 120.200 -0.086 0.000 2.057 131 E HA 0.037 4.387 4.350 0.000 0.000 0.190 131 E C -0.720 175.621 176.600 -0.432 0.000 0.969 131 E CA 1.204 57.452 56.400 -0.253 0.000 0.812 131 E CB 0.317 29.925 29.700 -0.153 0.000 0.777 131 E HN 0.507 nan 8.360 nan 0.000 0.455 132 W N -1.052 120.258 121.300 0.016 0.000 3.031 132 W HA 0.549 5.209 4.660 -0.000 0.000 0.337 132 W C -1.413 175.116 176.519 0.017 0.000 1.187 132 W CA -1.194 56.163 57.345 0.020 0.000 1.166 132 W CB 1.844 31.315 29.460 0.019 0.000 1.437 132 W HN -0.200 nan 8.180 nan 0.000 0.551 133 V N 5.374 125.492 119.914 0.340 0.000 2.577 133 V HA 0.813 4.933 4.120 0.000 0.000 0.303 133 V C -1.185 175.007 176.094 0.162 0.000 1.042 133 V CA -0.733 61.679 62.300 0.186 0.000 0.872 133 V CB 1.038 32.940 31.823 0.132 0.000 0.998 133 V HN 0.554 nan 8.190 nan 0.000 0.423 134 L N 4.093 125.377 121.223 0.101 0.000 2.409 134 L HA 0.841 5.181 4.340 0.000 0.000 0.255 134 L C -2.915 173.982 176.870 0.045 0.000 1.027 134 L CA -2.074 52.802 54.840 0.061 0.000 0.834 134 L CB 2.328 44.402 42.059 0.025 0.000 1.426 134 L HN 0.385 nan 8.230 nan 0.000 0.411 135 P HA 0.466 nan 4.420 nan 0.000 0.278 135 P C -1.120 176.201 177.300 0.035 0.000 1.238 135 P CA -0.022 63.094 63.100 0.028 0.000 0.794 135 P CB 1.933 33.640 31.700 0.011 0.000 0.955 136 A N 2.872 125.719 122.820 0.044 0.000 2.594 136 A HA 0.739 5.059 4.320 0.000 0.000 0.291 136 A C -1.567 176.059 177.584 0.070 0.000 1.105 136 A CA -0.732 51.347 52.037 0.070 0.000 0.694 136 A CB 1.153 20.203 19.000 0.084 0.000 1.291 136 A HN 0.446 nan 8.150 nan 0.000 0.410 137 L N 0.958 122.238 121.223 0.096 0.000 2.381 137 L HA 0.522 4.863 4.340 0.000 0.000 0.274 137 L C -0.118 176.826 176.870 0.123 0.000 0.988 137 L CA -0.220 54.669 54.840 0.081 0.000 0.824 137 L CB 2.002 44.100 42.059 0.065 0.000 1.263 137 L HN 0.837 nan 8.230 nan 0.000 0.410 138 E N 2.653 122.913 120.200 0.100 0.000 2.134 138 E HA 0.354 4.704 4.350 0.000 0.000 0.278 138 E C -1.212 175.454 176.600 0.109 0.000 0.959 138 E CA -0.636 55.847 56.400 0.138 0.000 0.783 138 E CB 1.834 31.596 29.700 0.104 0.000 1.095 138 E HN 0.313 nan 8.360 nan 0.000 0.399 139 V N 6.355 126.359 119.914 0.151 0.000 2.258 139 V HA 0.092 4.212 4.120 0.000 0.000 0.258 139 V C 0.415 176.597 176.094 0.146 0.000 1.121 139 V CA -0.633 61.749 62.300 0.136 0.000 0.942 139 V CB 0.129 32.080 31.823 0.212 0.000 1.170 139 V HN 0.479 nan 8.190 nan 0.000 0.487 140 V N 2.304 122.306 119.914 0.147 0.000 2.881 140 V HA 0.961 5.081 4.120 0.000 0.000 0.303 140 V C 0.650 176.909 176.094 0.275 0.000 1.070 140 V CA 0.283 62.711 62.300 0.213 0.000 1.074 140 V CB 1.115 33.115 31.823 0.294 0.000 1.012 140 V HN 0.699 nan 8.190 nan 0.000 0.482 141 G N 1.405 110.305 108.800 0.167 0.000 2.798 141 G HA2 0.652 4.612 3.960 0.000 0.000 0.286 141 G HA3 0.652 4.612 3.960 0.000 0.000 0.286 141 G C -1.085 173.594 174.900 -0.368 0.000 1.389 141 G CA -0.323 44.809 45.100 0.055 0.000 0.894 141 G HN 1.245 nan 8.290 nan 0.000 0.488 142 S N -1.401 113.972 115.700 -0.546 0.000 2.614 142 S HA 0.464 4.934 4.470 0.000 0.000 0.275 142 S C 0.310 174.630 174.600 -0.466 0.000 1.161 142 S CA -0.624 57.076 58.200 -0.834 0.000 0.969 142 S CB 1.587 63.678 63.200 -1.849 0.000 1.059 142 S HN 0.430 nan 8.310 nan 0.000 0.482 143 R N 2.329 122.625 120.500 -0.339 0.000 2.310 143 R HA 0.333 4.673 4.340 0.000 0.000 0.202 143 R C 0.629 176.806 176.300 -0.204 0.000 0.933 143 R CA 0.274 56.243 56.100 -0.219 0.000 1.054 143 R CB -0.406 29.795 30.300 -0.165 0.000 0.985 143 R HN 0.758 nan 8.270 nan 0.000 0.489 144 I N -2.267 118.144 120.570 -0.264 0.000 2.392 144 I HA 0.319 4.489 4.170 0.000 0.000 0.295 144 I C 0.659 176.677 176.117 -0.166 0.000 0.985 144 I CA -0.973 60.213 61.300 -0.190 0.000 1.221 144 I CB 1.718 39.611 38.000 -0.178 0.000 1.366 144 I HN -0.061 nan 8.210 nan 0.000 0.467 145 R N 3.318 123.765 120.500 -0.089 0.000 2.442 145 R HA -0.256 4.084 4.340 0.000 0.000 0.192 145 R C 0.068 176.369 176.300 0.002 0.000 0.989 145 R CA 2.633 58.710 56.100 -0.039 0.000 0.362 145 R CB -0.730 29.561 30.300 -0.015 0.000 0.682 145 R HN 0.783 nan 8.270 nan 0.000 0.252 146 D N -1.840 118.590 120.400 0.051 0.000 2.892 146 D HA 0.091 4.731 4.640 0.000 0.000 0.291 146 D C -0.808 175.665 176.300 0.289 0.000 1.341 146 D CA -0.149 53.942 54.000 0.153 0.000 0.844 146 D CB 0.059 40.924 40.800 0.109 0.000 1.093 146 D HN 0.381 nan 8.370 nan 0.000 0.480 147 W N 1.962 123.248 121.300 -0.024 0.000 5.043 147 W HA -0.230 4.430 4.660 0.000 0.000 0.411 147 W C 0.523 177.029 176.519 -0.022 0.000 1.609 147 W CA -0.026 57.302 57.345 -0.027 0.000 0.894 147 W CB -2.597 26.847 29.460 -0.026 0.000 2.818 147 W HN 0.055 nan 8.180 nan 0.000 1.308 148 S N 0.874 116.626 115.700 0.086 0.000 2.560 148 S HA 0.227 4.697 4.470 0.000 0.000 0.323 148 S C 0.743 175.385 174.600 0.070 0.000 1.191 148 S CA -0.684 57.554 58.200 0.063 0.000 1.231 148 S CB 0.069 63.278 63.200 0.014 0.000 1.224 148 S HN 0.236 nan 8.310 nan 0.000 0.545 149 I N 3.320 123.955 120.570 0.109 0.000 3.460 149 I HA 0.004 4.174 4.170 0.000 0.000 0.321 149 I C 0.386 176.551 176.117 0.080 0.000 1.148 149 I CA 1.171 62.537 61.300 0.110 0.000 2.244 149 I CB -1.955 36.100 38.000 0.092 0.000 1.711 149 I HN 0.671 nan 8.210 nan 0.000 1.079 150 Q N 2.896 122.736 119.800 0.065 0.000 2.281 150 Q HA 0.202 4.542 4.340 0.000 0.000 0.263 150 Q C 0.298 176.342 176.000 0.073 0.000 0.989 150 Q CA -0.701 55.147 55.803 0.075 0.000 0.852 150 Q CB 1.750 30.520 28.738 0.052 0.000 1.337 150 Q HN 0.382 nan 8.270 nan 0.000 0.418 151 F N 2.897 122.836 119.950 -0.019 0.000 2.039 151 F HA -0.371 4.156 4.527 0.000 0.000 0.296 151 F C 1.741 177.493 175.800 -0.080 0.000 1.119 151 F CA 2.642 60.619 58.000 -0.039 0.000 1.211 151 F CB -0.268 38.722 39.000 -0.017 0.000 0.956 151 F HN 0.462 nan 8.300 nan 0.000 0.496 152 V N 0.812 120.737 119.914 0.019 0.000 2.317 152 V HA -0.388 3.732 4.120 0.000 0.000 0.251 152 V C 2.193 178.153 176.094 -0.224 0.000 1.065 152 V CA 2.319 64.548 62.300 -0.119 0.000 1.049 152 V CB -0.800 31.031 31.823 0.014 0.000 0.651 152 V HN 0.435 nan 8.190 nan 0.000 0.450 153 D N -0.100 120.208 120.400 -0.153 0.000 2.092 153 D HA -0.152 4.488 4.640 0.000 0.000 0.193 153 D C 2.204 178.361 176.300 -0.237 0.000 0.994 153 D CA 2.160 56.062 54.000 -0.163 0.000 0.828 153 D CB -0.623 40.110 40.800 -0.111 0.000 0.963 153 D HN 0.489 nan 8.370 nan 0.000 0.450 154 T N 1.558 115.956 114.554 -0.260 0.000 2.652 154 T HA -0.127 4.223 4.350 0.000 0.000 0.267 154 T C 2.402 176.869 174.700 -0.389 0.000 1.039 154 T CA 1.167 63.095 62.100 -0.286 0.000 1.153 154 T CB -0.741 67.985 68.868 -0.236 0.000 0.863 154 T HN -0.038 nan 8.240 nan 0.000 0.428 155 V N 2.174 121.725 119.914 -0.605 0.000 2.252 155 V HA -0.258 3.862 4.120 0.000 0.000 0.249 155 V C 3.026 178.799 176.094 -0.536 0.000 1.056 155 V CA 1.930 63.764 62.300 -0.777 0.000 1.022 155 V CB -1.460 29.627 31.823 -1.226 0.000 0.641 155 V HN 0.610 nan 8.190 nan 0.000 0.445 156 A N -0.274 122.301 122.820 -0.409 0.000 1.917 156 A HA -0.301 4.019 4.320 0.000 0.000 0.219 156 A C 1.850 179.311 177.584 -0.206 0.000 1.182 156 A CA 2.199 54.082 52.037 -0.256 0.000 0.633 156 A CB -0.676 18.210 19.000 -0.189 0.000 0.819 156 A HN 0.559 nan 8.150 nan 0.000 0.448 157 D N -0.590 119.678 120.400 -0.221 0.000 2.504 157 D HA 0.033 4.673 4.640 0.000 0.000 0.243 157 D C 0.276 176.479 176.300 -0.162 0.000 1.203 157 D CA 0.076 53.966 54.000 -0.184 0.000 0.847 157 D CB -1.161 39.509 40.800 -0.217 0.000 0.973 157 D HN 0.347 nan 8.370 nan 0.000 0.490 158 N N 0.669 119.271 118.700 -0.165 0.000 2.714 158 N HA -0.313 4.427 4.740 0.000 0.000 0.253 158 N C 0.311 175.749 175.510 -0.120 0.000 1.024 158 N CA 0.989 53.967 53.050 -0.120 0.000 0.726 158 N CB -1.415 37.062 38.487 -0.017 0.000 0.908 158 N HN 0.282 nan 8.380 nan 0.000 0.542 159 A N 0.054 122.754 122.820 -0.199 0.000 2.790 159 A HA -0.207 4.113 4.320 0.000 0.000 0.277 159 A C 1.263 178.801 177.584 -0.077 0.000 1.435 159 A CA 2.196 54.147 52.037 -0.142 0.000 0.877 159 A CB -2.455 16.509 19.000 -0.059 0.000 1.007 159 A HN 2.381 nan 8.150 nan 0.000 0.613 160 S N -4.050 111.575 115.700 -0.125 0.000 3.477 160 S HA -0.131 4.339 4.470 0.000 0.000 0.371 160 S C 0.788 175.368 174.600 -0.034 0.000 0.965 160 S CA 1.303 59.416 58.200 -0.146 0.000 1.239 160 S CB -3.111 59.923 63.200 -0.278 0.000 0.918 160 S HN 2.274 nan 8.310 nan 0.000 0.498 161 C N -0.762 118.545 119.300 0.013 0.000 2.349 161 C HA 1.012 5.472 4.460 0.000 0.000 0.361 161 C C 1.734 176.778 174.990 0.090 0.000 1.189 161 C CA -0.128 58.939 59.018 0.083 0.000 2.155 161 C CB 1.176 28.981 27.740 0.109 0.000 2.336 161 C HN 0.799 nan 8.230 nan 0.000 0.540 162 G N 0.212 109.091 108.800 0.133 0.000 2.535 162 G HA2 0.556 4.516 3.960 0.000 0.000 0.200 162 G HA3 0.556 4.516 3.960 0.000 0.000 0.200 162 G C 0.149 175.159 174.900 0.184 0.000 1.388 162 G CA 0.756 45.932 45.100 0.127 0.000 0.720 162 G HN 1.659 nan 8.290 nan 0.000 0.598 163 V N -2.354 117.687 119.914 0.211 0.000 3.182 163 V HA 0.896 5.016 4.120 0.000 0.000 0.308 163 V C -1.191 175.085 176.094 0.304 0.000 1.240 163 V CA -1.405 61.039 62.300 0.240 0.000 1.063 163 V CB 1.309 33.285 31.823 0.255 0.000 1.076 163 V HN 1.051 nan 8.190 nan 0.000 0.446 164 Y N -0.421 119.990 120.300 0.185 0.000 2.571 164 Y HA 0.898 5.448 4.550 0.000 0.000 0.341 164 Y C -1.156 174.832 175.900 0.147 0.000 1.076 164 Y CA -1.221 56.956 58.100 0.128 0.000 1.029 164 Y CB 1.675 40.193 38.460 0.095 0.000 1.308 164 Y HN 0.917 nan 8.280 nan 0.000 0.461 165 V N 4.071 124.131 119.914 0.243 0.000 2.735 165 V HA 0.697 4.817 4.120 0.000 0.000 0.310 165 V C -1.380 174.821 176.094 0.178 0.000 1.061 165 V CA -1.015 61.371 62.300 0.144 0.000 0.913 165 V CB 1.637 33.492 31.823 0.052 0.000 1.005 165 V HN 0.835 nan 8.190 nan 0.000 0.428 166 I N 6.369 127.021 120.570 0.137 0.000 2.406 166 I HA 0.780 4.950 4.170 0.000 0.000 0.290 166 I C 0.689 176.830 176.117 0.040 0.000 0.999 166 I CA 0.113 61.477 61.300 0.106 0.000 1.124 166 I CB 1.697 39.770 38.000 0.121 0.000 1.289 166 I HN 0.869 nan 8.210 nan 0.000 0.441 167 G N 3.120 111.931 108.800 0.019 0.000 3.265 167 G HA2 0.634 4.594 3.960 0.000 0.000 0.171 167 G HA3 0.634 4.594 3.960 0.000 0.000 0.171 167 G C 0.115 175.001 174.900 -0.024 0.000 1.110 167 G CA -0.192 44.902 45.100 -0.010 0.000 0.855 167 G HN 0.907 nan 8.290 nan 0.000 0.658 168 G N 0.016 108.798 108.800 -0.030 0.000 2.894 168 G HA2 -0.001 3.959 3.960 0.000 0.000 0.562 168 G HA3 -0.001 3.959 3.960 0.000 0.000 0.562 168 G C -2.595 172.287 174.900 -0.030 0.000 1.424 168 G CA 0.144 45.228 45.100 -0.026 0.000 0.958 168 G HN 0.596 nan 8.290 nan 0.000 0.555 169 P HA 0.501 nan 4.420 nan 0.000 0.279 169 P C 0.014 177.290 177.300 -0.039 0.000 1.239 169 P CA 0.470 63.552 63.100 -0.031 0.000 0.789 169 P CB 1.151 32.852 31.700 0.003 0.000 0.933 170 A N 3.509 126.247 122.820 -0.136 0.000 2.491 170 A HA 0.199 4.519 4.320 0.000 0.000 0.261 170 A C 0.133 177.777 177.584 0.099 0.000 1.101 170 A CA 0.110 52.035 52.037 -0.186 0.000 0.772 170 A CB -0.357 18.172 19.000 -0.785 0.000 1.043 170 A HN 0.397 nan 8.150 nan 0.000 0.501 171 Q N 1.546 121.512 119.800 0.277 0.000 2.257 171 Q HA 0.427 4.767 4.340 0.000 0.000 0.262 171 Q C -0.383 175.878 176.000 0.435 0.000 0.997 171 Q CA -0.704 55.294 55.803 0.326 0.000 0.873 171 Q CB 1.429 30.278 28.738 0.186 0.000 1.312 171 Q HN 0.682 nan 8.270 nan 0.000 0.450 172 R N 1.947 122.601 120.500 0.257 0.000 2.404 172 R HA 0.260 4.600 4.340 0.000 0.000 0.291 172 R C -1.461 174.885 176.300 0.077 0.000 1.025 172 R CA -1.861 54.272 56.100 0.055 0.000 0.991 172 R CB 0.319 30.594 30.300 -0.043 0.000 1.053 172 R HN 0.405 nan 8.270 nan 0.000 0.479 173 P HA -0.115 nan 4.420 nan 0.000 0.218 173 P C 0.073 177.449 177.300 0.127 0.000 1.148 173 P CA 0.799 63.980 63.100 0.135 0.000 0.822 173 P CB 0.136 31.937 31.700 0.168 0.000 0.784 174 A N 0.432 123.277 122.820 0.042 0.000 2.540 174 A HA 0.338 4.658 4.320 0.000 0.000 0.264 174 A C 1.613 179.217 177.584 0.034 0.000 1.080 174 A CA 0.754 52.795 52.037 0.007 0.000 0.776 174 A CB -1.554 17.432 19.000 -0.023 0.000 1.011 174 A HN 0.429 nan 8.150 nan 0.000 0.514 175 G N 1.538 110.358 108.800 0.034 0.000 2.184 175 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 175 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 175 G C 0.295 175.244 174.900 0.082 0.000 0.975 175 G CA 0.426 45.556 45.100 0.050 0.000 0.642 175 G HN 0.933 nan 8.290 nan 0.000 0.536 176 L N 1.348 122.637 121.223 0.111 0.000 2.319 176 L HA 0.401 4.741 4.340 0.000 0.000 0.280 176 L C -0.059 176.896 176.870 0.141 0.000 1.099 176 L CA -0.536 54.374 54.840 0.117 0.000 0.828 176 L CB 0.847 42.980 42.059 0.124 0.000 1.150 176 L HN 0.191 nan 8.230 nan 0.000 0.442 177 D N 4.372 124.837 120.400 0.108 0.000 2.316 177 D HA 0.188 4.828 4.640 0.000 0.000 0.245 177 D C 0.525 176.862 176.300 0.061 0.000 1.171 177 D CA -0.005 54.057 54.000 0.104 0.000 0.856 177 D CB 1.053 41.898 40.800 0.075 0.000 1.090 177 D HN 0.414 nan 8.370 nan 0.000 0.476 178 L N 3.447 124.691 121.223 0.035 0.000 2.693 178 L HA 0.226 4.566 4.340 0.000 0.000 0.235 178 L C 2.028 178.732 176.870 -0.276 0.000 1.127 178 L CA -0.095 54.687 54.840 -0.096 0.000 0.914 178 L CB 0.185 42.191 42.059 -0.088 0.000 1.193 178 L HN 0.364 nan 8.230 nan 0.000 0.502 179 K N 0.793 121.060 120.400 -0.222 0.000 2.172 179 K HA 0.052 4.372 4.320 0.000 0.000 0.203 179 K C 1.134 177.691 176.600 -0.072 0.000 1.040 179 K CA 0.807 56.968 56.287 -0.210 0.000 0.974 179 K CB 0.324 32.781 32.500 -0.072 0.000 0.857 179 K HN 0.160 nan 8.250 nan 0.000 0.464 180 N N 0.532 119.221 118.700 -0.019 0.000 2.322 180 N HA 0.059 4.799 4.740 0.000 0.000 0.194 180 N C -0.402 175.112 175.510 0.008 0.000 1.126 180 N CA -0.085 52.966 53.050 0.002 0.000 0.845 180 N CB 0.113 38.611 38.487 0.018 0.000 0.976 180 N HN 0.295 nan 8.380 nan 0.000 0.475 181 C N 0.563 119.865 119.300 0.003 0.000 2.634 181 C HA 0.637 5.097 4.460 0.000 0.000 0.418 181 C C 1.124 176.127 174.990 0.020 0.000 1.373 181 C CA -2.000 57.029 59.018 0.017 0.000 1.756 181 C CB -0.983 26.768 27.740 0.019 0.000 2.589 181 C HN 0.317 nan 8.230 nan 0.000 0.602 182 A N 6.175 129.014 122.820 0.030 0.000 2.327 182 A HA 0.678 4.998 4.320 0.000 0.000 0.283 182 A C -0.020 177.594 177.584 0.049 0.000 1.127 182 A CA -0.369 51.689 52.037 0.034 0.000 0.810 182 A CB 0.542 19.560 19.000 0.031 0.000 1.066 182 A HN 1.047 nan 8.150 nan 0.000 0.492 183 M N 2.436 122.066 119.600 0.050 0.000 2.311 183 M HA 0.449 4.929 4.480 0.000 0.000 0.325 183 M C -1.546 174.799 176.300 0.075 0.000 1.061 183 M CA -0.392 54.949 55.300 0.068 0.000 0.957 183 M CB 1.435 34.068 32.600 0.056 0.000 1.646 183 M HN 0.546 nan 8.290 nan 0.000 0.434 184 K N 6.082 126.547 120.400 0.109 0.000 2.578 184 K HA 0.459 4.779 4.320 0.000 0.000 0.250 184 K C -1.306 175.389 176.600 0.158 0.000 0.955 184 K CA -0.322 56.028 56.287 0.106 0.000 0.825 184 K CB 2.524 35.069 32.500 0.076 0.000 1.151 184 K HN 0.919 nan 8.250 nan 0.000 0.432 185 M N 2.078 121.760 119.600 0.136 0.000 2.364 185 M HA 0.362 4.842 4.480 0.000 0.000 0.334 185 M C -0.575 175.824 176.300 0.166 0.000 1.107 185 M CA -0.227 55.176 55.300 0.172 0.000 0.988 185 M CB 1.768 34.469 32.600 0.168 0.000 1.673 185 M HN 0.698 nan 8.290 nan 0.000 0.441 186 T N 1.453 116.112 114.554 0.175 0.000 2.916 186 T HA 0.614 4.964 4.350 0.000 0.000 0.292 186 T C -0.980 173.722 174.700 0.003 0.000 1.055 186 T CA -1.020 61.134 62.100 0.090 0.000 1.009 186 T CB 1.830 70.736 68.868 0.063 0.000 1.118 186 T HN 0.854 nan 8.240 nan 0.000 0.497 187 R N 1.722 122.126 120.500 -0.159 0.000 2.435 187 R HA 0.357 4.697 4.340 0.000 0.000 0.308 187 R C -0.522 175.603 176.300 -0.291 0.000 0.975 187 R CA -0.417 55.380 56.100 -0.505 0.000 0.867 187 R CB 0.209 30.096 30.300 -0.688 0.000 1.171 187 R HN 0.841 nan 8.270 nan 0.000 0.470 188 N N 4.388 122.941 118.700 -0.246 0.000 2.740 188 N HA -0.231 4.509 4.740 0.000 0.000 0.248 188 N C -0.803 174.657 175.510 -0.085 0.000 1.062 188 N CA 1.257 54.223 53.050 -0.139 0.000 0.704 188 N CB -0.966 37.437 38.487 -0.140 0.000 0.968 188 N HN 0.960 nan 8.380 nan 0.000 0.547 189 N N -2.216 116.449 118.700 -0.059 0.000 2.863 189 N HA -0.231 4.509 4.740 0.000 0.000 0.245 189 N C -0.184 175.310 175.510 -0.026 0.000 1.001 189 N CA 1.867 54.901 53.050 -0.025 0.000 0.901 189 N CB -1.008 37.467 38.487 -0.020 0.000 1.124 189 N HN 0.909 nan 8.380 nan 0.000 0.582 190 E N 0.766 120.941 120.200 -0.042 0.000 2.151 190 E HA 0.452 4.802 4.350 0.000 0.000 0.275 190 E C -0.186 176.405 176.600 -0.015 0.000 0.936 190 E CA -0.860 55.522 56.400 -0.030 0.000 0.777 190 E CB 1.579 31.255 29.700 -0.040 0.000 1.108 190 E HN 0.202 nan 8.360 nan 0.000 0.401 191 E N 2.686 122.887 120.200 0.002 0.000 2.465 191 E HA -0.035 4.315 4.350 0.000 0.000 0.260 191 E C 0.323 176.939 176.600 0.026 0.000 0.980 191 E CA 0.158 56.571 56.400 0.022 0.000 0.927 191 E CB 0.773 30.484 29.700 0.018 0.000 0.934 191 E HN 0.608 nan 8.360 nan 0.000 0.459 192 V N 0.485 120.432 119.914 0.054 0.000 3.382 192 V HA 0.371 4.491 4.120 0.000 0.000 0.296 192 V C 0.128 176.261 176.094 0.065 0.000 1.529 192 V CA 0.098 62.434 62.300 0.061 0.000 1.048 192 V CB 0.446 32.327 31.823 0.097 0.000 0.878 192 V HN 0.434 nan 8.190 nan 0.000 0.442 193 S N -0.069 115.671 115.700 0.066 0.000 2.611 193 S HA 0.750 5.220 4.470 0.000 0.000 0.270 193 S C -0.836 173.796 174.600 0.052 0.000 1.131 193 S CA 0.447 58.678 58.200 0.051 0.000 0.826 193 S CB 1.787 65.020 63.200 0.056 0.000 1.095 193 S HN 1.817 nan 8.310 nan 0.000 0.461 194 S N 1.067 116.790 115.700 0.039 0.000 2.655 194 S HA 0.985 5.455 4.470 0.000 0.000 0.266 194 S C 0.014 174.635 174.600 0.034 0.000 1.149 194 S CA 0.108 58.332 58.200 0.040 0.000 0.818 194 S CB 0.583 63.804 63.200 0.034 0.000 1.130 194 S HN 2.363 nan 8.310 nan 0.000 0.476 195 G N 0.267 109.088 108.800 0.036 0.000 2.350 195 G HA2 0.522 4.482 3.960 0.000 0.000 0.276 195 G HA3 0.522 4.482 3.960 0.000 0.000 0.276 195 G C -1.658 173.262 174.900 0.033 0.000 1.313 195 G CA -0.139 44.983 45.100 0.035 0.000 0.903 195 G HN 1.456 nan 8.290 nan 0.000 0.490 196 R N -1.968 118.550 120.500 0.030 0.000 2.766 196 R HA 0.701 5.041 4.340 0.000 0.000 0.270 196 R C 1.277 177.579 176.300 0.005 0.000 1.035 196 R CA -0.077 56.034 56.100 0.018 0.000 0.911 196 R CB 0.795 31.103 30.300 0.013 0.000 1.243 196 R HN 1.467 nan 8.270 nan 0.000 0.460 197 G N 0.305 109.092 108.800 -0.021 0.000 2.503 197 G HA2 -0.356 3.604 3.960 0.000 0.000 0.221 197 G HA3 -0.356 3.604 3.960 0.000 0.000 0.221 197 G C 1.288 176.152 174.900 -0.061 0.000 1.131 197 G CA 1.299 46.363 45.100 -0.061 0.000 0.756 197 G HN 0.727 nan 8.290 nan 0.000 0.572 198 S N 0.416 116.089 115.700 -0.044 0.000 2.442 198 S HA -0.048 4.422 4.470 0.000 0.000 0.236 198 S C 1.844 176.437 174.600 -0.012 0.000 1.007 198 S CA 1.406 59.592 58.200 -0.024 0.000 0.965 198 S CB -0.126 63.068 63.200 -0.010 0.000 0.773 198 S HN 0.350 nan 8.310 nan 0.000 0.504 199 E N 0.366 120.574 120.200 0.012 0.000 2.338 199 E HA 0.010 4.360 4.350 0.000 0.000 0.197 199 E C 0.369 176.995 176.600 0.043 0.000 1.007 199 E CA 0.192 56.625 56.400 0.055 0.000 0.849 199 E CB -0.419 29.341 29.700 0.100 0.000 0.774 199 E HN 0.564 nan 8.360 nan 0.000 0.506 200 C N 1.618 120.930 119.300 0.019 0.000 2.168 200 C HA 0.241 4.701 4.460 0.000 0.000 0.333 200 C C 1.350 176.348 174.990 0.013 0.000 1.106 200 C CA -0.460 58.572 59.018 0.023 0.000 1.574 200 C CB -2.066 25.692 27.740 0.029 0.000 2.055 200 C HN 0.473 nan 8.230 nan 0.000 0.473 201 L N 5.270 126.475 121.223 -0.029 0.000 3.905 201 L HA -0.321 4.019 4.340 0.000 0.000 0.437 201 L C 1.571 178.440 176.870 -0.001 0.000 1.152 201 L CA 1.000 55.819 54.840 -0.036 0.000 0.935 201 L CB -1.846 40.212 42.059 -0.003 0.000 1.841 201 L HN 1.176 nan 8.230 nan 0.000 0.998 202 G N -1.168 107.623 108.800 -0.016 0.000 2.336 202 G HA2 -0.335 3.625 3.960 0.000 0.000 0.233 202 G HA3 -0.335 3.625 3.960 0.000 0.000 0.233 202 G C 0.060 175.023 174.900 0.105 0.000 1.053 202 G CA 0.608 45.720 45.100 0.020 0.000 0.625 202 G HN 0.795 nan 8.290 nan 0.000 0.511 203 H N -0.464 118.629 119.070 0.038 0.000 3.151 203 H HA 0.451 5.007 4.556 0.000 0.000 0.333 203 H C -2.273 173.106 175.328 0.084 0.000 1.093 203 H CA -0.714 55.385 56.048 0.085 0.000 1.342 203 H CB 1.874 31.732 29.762 0.160 0.000 1.983 203 H HN -0.051 nan 8.280 nan 0.000 0.503 204 P HA -0.204 nan 4.420 nan 0.000 0.216 204 P C 1.433 178.853 177.300 0.200 0.000 1.154 204 P CA 1.402 64.581 63.100 0.132 0.000 0.865 204 P CB 0.239 31.951 31.700 0.019 0.000 0.789 205 L N -1.299 120.132 121.223 0.347 0.000 2.265 205 L HA -0.165 4.175 4.340 0.000 0.000 0.215 205 L C 1.961 178.875 176.870 0.075 0.000 1.117 205 L CA 1.136 55.968 54.840 -0.013 0.000 0.782 205 L CB -0.871 40.840 42.059 -0.580 0.000 0.914 205 L HN 0.094 nan 8.230 nan 0.000 0.441 206 N N 0.536 119.382 118.700 0.244 0.000 2.188 206 N HA -0.119 4.621 4.740 0.000 0.000 0.184 206 N C 1.960 177.590 175.510 0.200 0.000 1.018 206 N CA 1.431 54.621 53.050 0.234 0.000 0.858 206 N CB -0.068 38.541 38.487 0.205 0.000 0.989 206 N HN 0.308 nan 8.380 nan 0.000 0.426 207 A N 1.216 124.134 122.820 0.163 0.000 1.902 207 A HA 0.018 4.338 4.320 0.000 0.000 0.217 207 A C 2.407 180.125 177.584 0.223 0.000 1.181 207 A CA 1.864 54.005 52.037 0.173 0.000 0.623 207 A CB -0.799 18.266 19.000 0.108 0.000 0.818 207 A HN 0.305 nan 8.150 nan 0.000 0.443 208 A N -0.447 122.446 122.820 0.122 0.000 1.865 208 A HA -0.058 4.262 4.320 0.000 0.000 0.217 208 A C 2.238 179.859 177.584 0.061 0.000 1.191 208 A CA 1.954 54.028 52.037 0.061 0.000 0.623 208 A CB -1.151 17.832 19.000 -0.028 0.000 0.826 208 A HN 0.441 nan 8.150 nan 0.000 0.444 209 V N -2.040 117.914 119.914 0.066 0.000 2.324 209 V HA -0.298 3.822 4.120 0.000 0.000 0.250 209 V C 2.190 178.335 176.094 0.085 0.000 1.060 209 V CA 2.156 64.491 62.300 0.059 0.000 1.042 209 V CB -1.010 30.879 31.823 0.109 0.000 0.650 209 V HN 0.847 nan 8.190 nan 0.000 0.450 210 W N 0.297 121.602 121.300 0.009 0.000 2.354 210 W HA -0.221 4.439 4.660 0.000 0.000 0.315 210 W C 2.246 178.756 176.519 -0.014 0.000 1.206 210 W CA 1.974 59.328 57.345 0.014 0.000 1.290 210 W CB -0.434 29.052 29.460 0.043 0.000 1.152 210 W HN 0.214 nan 8.180 nan 0.000 0.489 211 L N 1.683 123.026 121.223 0.199 0.000 2.012 211 L HA -0.101 4.239 4.340 0.000 0.000 0.210 211 L C 2.492 179.203 176.870 -0.266 0.000 1.073 211 L CA 2.944 57.755 54.840 -0.049 0.000 0.748 211 L CB -1.554 40.576 42.059 0.118 0.000 0.891 211 L HN 0.089 nan 8.230 nan 0.000 0.431 212 A N -0.399 122.328 122.820 -0.155 0.000 1.917 212 A HA -0.261 4.059 4.320 0.000 0.000 0.219 212 A C 2.425 179.874 177.584 -0.225 0.000 1.182 212 A CA 2.115 54.051 52.037 -0.168 0.000 0.633 212 A CB -0.590 18.347 19.000 -0.104 0.000 0.819 212 A HN 0.550 nan 8.150 nan 0.000 0.448 213 R N -0.906 119.439 120.500 -0.259 0.000 2.075 213 R HA -0.059 4.281 4.340 0.000 0.000 0.232 213 R C 2.256 178.334 176.300 -0.370 0.000 1.126 213 R CA 1.168 57.105 56.100 -0.272 0.000 0.963 213 R CB -0.262 29.889 30.300 -0.249 0.000 0.858 213 R HN 0.283 nan 8.270 nan 0.000 0.435 214 K N 0.573 120.622 120.400 -0.585 0.000 1.991 214 K HA -0.109 4.211 4.320 0.000 0.000 0.212 214 K C 2.032 178.343 176.600 -0.482 0.000 1.049 214 K CA 1.491 57.395 56.287 -0.639 0.000 0.932 214 K CB -0.172 31.716 32.500 -1.019 0.000 0.717 214 K HN 0.116 nan 8.250 nan 0.000 0.441 215 M N 0.173 119.473 119.600 -0.500 0.000 2.202 215 M HA -0.120 4.360 4.480 0.000 0.000 0.262 215 M C 2.273 178.418 176.300 -0.258 0.000 1.063 215 M CA 1.389 56.446 55.300 -0.405 0.000 1.097 215 M CB -1.309 31.068 32.600 -0.373 0.000 1.382 215 M HN 0.098 nan 8.290 nan 0.000 0.413 216 A N 0.710 123.391 122.820 -0.231 0.000 1.855 216 A HA -0.126 4.194 4.320 0.000 0.000 0.215 216 A C 2.334 179.831 177.584 -0.145 0.000 1.191 216 A CA 2.318 54.258 52.037 -0.162 0.000 0.613 216 A CB -1.022 17.891 19.000 -0.146 0.000 0.829 216 A HN 0.604 nan 8.150 nan 0.000 0.442 217 S N -1.088 114.512 115.700 -0.167 0.000 2.547 217 S HA 0.056 4.526 4.470 0.000 0.000 0.235 217 S C 1.005 175.529 174.600 -0.127 0.000 0.980 217 S CA 1.059 59.177 58.200 -0.136 0.000 0.941 217 S CB -0.211 62.902 63.200 -0.145 0.000 0.763 217 S HN 0.195 nan 8.310 nan 0.000 0.532 218 L N 0.961 122.095 121.223 -0.147 0.000 2.640 218 L HA 0.470 4.810 4.340 0.000 0.000 0.230 218 L C 1.704 178.520 176.870 -0.090 0.000 1.123 218 L CA 0.640 55.407 54.840 -0.122 0.000 0.900 218 L CB -0.398 41.576 42.059 -0.142 0.000 1.146 218 L HN 0.481 nan 8.230 nan 0.000 0.484 219 G N 0.025 108.774 108.800 -0.085 0.000 2.153 219 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 219 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 219 G C 0.402 175.273 174.900 -0.048 0.000 0.994 219 G CA 0.258 45.323 45.100 -0.058 0.000 0.698 219 G HN 0.463 nan 8.290 nan 0.000 0.521 220 E N 0.343 120.501 120.200 -0.071 0.000 3.651 220 E HA 0.243 4.593 4.350 0.000 0.000 0.220 220 E C -2.758 173.781 176.600 -0.102 0.000 1.222 220 E CA -1.792 54.572 56.400 -0.060 0.000 1.114 220 E CB 1.502 31.183 29.700 -0.032 0.000 1.278 220 E HN 0.289 nan 8.360 nan 0.000 0.412 221 P HA -0.013 nan 4.420 nan 0.000 0.269 221 P C -0.108 177.138 177.300 -0.090 0.000 1.209 221 P CA -0.059 62.980 63.100 -0.102 0.000 0.776 221 P CB 0.717 32.370 31.700 -0.078 0.000 0.876 222 L N 2.954 124.117 121.223 -0.100 0.000 2.453 222 L HA 0.133 4.473 4.340 0.000 0.000 0.272 222 L C 1.334 178.172 176.870 -0.055 0.000 1.182 222 L CA 0.039 54.831 54.840 -0.080 0.000 0.858 222 L CB 0.027 42.036 42.059 -0.083 0.000 1.120 222 L HN 0.302 nan 8.230 nan 0.000 0.474 223 R N 0.984 121.461 120.500 -0.039 0.000 2.596 223 R HA 0.296 4.636 4.340 0.000 0.000 0.267 223 R C 0.025 176.315 176.300 -0.016 0.000 1.026 223 R CA -0.642 55.443 56.100 -0.025 0.000 1.087 223 R CB 1.278 31.569 30.300 -0.015 0.000 1.132 223 R HN 0.619 nan 8.270 nan 0.000 0.531 224 T N -1.276 113.272 114.554 -0.010 0.000 2.930 224 T HA 0.274 4.624 4.350 0.000 0.000 0.306 224 T C 1.197 175.903 174.700 0.011 0.000 1.045 224 T CA 1.186 63.284 62.100 -0.003 0.000 1.134 224 T CB 0.362 69.228 68.868 -0.003 0.000 0.961 224 T HN 0.746 nan 8.240 nan 0.000 0.545 225 G N 3.629 112.443 108.800 0.023 0.000 2.234 225 G HA2 -0.196 3.764 3.960 0.000 0.000 0.235 225 G HA3 -0.196 3.764 3.960 0.000 0.000 0.235 225 G C -0.039 174.885 174.900 0.040 0.000 0.997 225 G CA 0.115 45.241 45.100 0.043 0.000 0.623 225 G HN 0.831 nan 8.290 nan 0.000 0.514 226 D N 0.736 121.147 120.400 0.019 0.000 2.378 226 D HA 0.461 5.101 4.640 0.000 0.000 0.238 226 D C 1.186 177.493 176.300 0.011 0.000 1.180 226 D CA 0.343 54.348 54.000 0.008 0.000 0.895 226 D CB 0.542 41.332 40.800 -0.017 0.000 1.192 226 D HN 0.497 nan 8.370 nan 0.000 0.438 227 I N 0.705 121.272 120.570 -0.005 0.000 2.377 227 I HA 0.387 4.557 4.170 0.000 0.000 0.293 227 I C -0.049 176.031 176.117 -0.062 0.000 0.987 227 I CA -0.691 60.596 61.300 -0.021 0.000 1.185 227 I CB 1.274 39.252 38.000 -0.037 0.000 1.341 227 I HN 0.017 nan 8.210 nan 0.000 0.455 228 I N 6.708 127.248 120.570 -0.050 0.000 2.382 228 I HA 0.316 4.486 4.170 0.000 0.000 0.285 228 I C -0.489 175.595 176.117 -0.054 0.000 1.007 228 I CA -0.448 60.823 61.300 -0.048 0.000 1.142 228 I CB 1.582 39.568 38.000 -0.024 0.000 1.289 228 I HN 0.383 nan 8.210 nan 0.000 0.453 229 L N 6.801 127.976 121.223 -0.081 0.000 2.268 229 L HA 0.275 4.615 4.340 0.000 0.000 0.289 229 L C 0.941 177.808 176.870 -0.005 0.000 1.064 229 L CA -0.363 54.434 54.840 -0.071 0.000 0.824 229 L CB 0.900 42.879 42.059 -0.134 0.000 1.202 229 L HN 0.646 nan 8.230 nan 0.000 0.433 230 T N 0.361 114.922 114.554 0.011 0.000 2.732 230 T HA 0.342 4.692 4.350 0.000 0.000 0.287 230 T C 0.953 175.676 174.700 0.038 0.000 0.993 230 T CA -0.267 61.856 62.100 0.037 0.000 0.966 230 T CB 1.099 69.989 68.868 0.036 0.000 1.047 230 T HN 0.557 nan 8.240 nan 0.000 0.527 231 G N -0.299 108.528 108.800 0.044 0.000 2.785 231 G HA2 0.417 4.377 3.960 0.000 0.000 0.256 231 G HA3 0.417 4.377 3.960 0.000 0.000 0.256 231 G C 0.216 175.139 174.900 0.038 0.000 1.248 231 G CA -0.426 44.699 45.100 0.041 0.000 0.914 231 G HN 1.196 nan 8.290 nan 0.000 0.580 232 A N -0.649 122.196 122.820 0.041 0.000 2.409 232 A HA 0.462 4.782 4.320 0.000 0.000 0.262 232 A C 1.309 178.918 177.584 0.041 0.000 1.113 232 A CA -0.498 51.560 52.037 0.036 0.000 0.790 232 A CB 0.433 19.449 19.000 0.027 0.000 1.046 232 A HN 0.614 nan 8.150 nan 0.000 0.496 233 L N 2.286 123.531 121.223 0.036 0.000 2.395 233 L HA 0.185 4.525 4.340 0.000 0.000 0.218 233 L C 1.339 178.234 176.870 0.042 0.000 1.130 233 L CA 0.945 55.808 54.840 0.038 0.000 0.826 233 L CB -0.322 41.756 42.059 0.033 0.000 0.941 233 L HN 0.839 nan 8.230 nan 0.000 0.451 234 G N -1.677 107.142 108.800 0.032 0.000 2.663 234 G HA2 0.458 4.418 3.960 0.000 0.000 0.299 234 G HA3 0.458 4.418 3.960 0.000 0.000 0.299 234 G C -2.981 171.918 174.900 -0.002 0.000 1.372 234 G CA -0.813 44.300 45.100 0.022 0.000 0.781 234 G HN -0.330 nan 8.290 nan 0.000 0.491 235 P HA 0.256 nan 4.420 nan 0.000 0.268 235 P C 0.400 177.673 177.300 -0.046 0.000 1.204 235 P CA -0.029 63.044 63.100 -0.044 0.000 0.768 235 P CB 0.565 32.237 31.700 -0.046 0.000 0.842 236 M N 2.579 122.131 119.600 -0.079 0.000 2.241 236 M HA 0.512 4.992 4.480 0.000 0.000 0.335 236 M C -0.211 176.019 176.300 -0.116 0.000 1.122 236 M CA -0.635 54.603 55.300 -0.104 0.000 1.164 236 M CB 0.830 33.342 32.600 -0.146 0.000 1.459 236 M HN 0.122 nan 8.290 nan 0.000 0.461 237 V N 0.325 120.173 119.914 -0.110 0.000 2.823 237 V HA 0.930 5.050 4.120 0.000 0.000 0.312 237 V C -0.166 175.865 176.094 -0.106 0.000 1.072 237 V CA -0.740 61.520 62.300 -0.065 0.000 0.937 237 V CB 1.425 33.291 31.823 0.073 0.000 1.013 237 V HN 1.197 nan 8.190 nan 0.000 0.430 238 A N 3.669 126.445 122.820 -0.074 0.000 2.462 238 A HA 0.618 4.938 4.320 0.000 0.000 0.243 238 A C -0.026 177.570 177.584 0.020 0.000 1.076 238 A CA -0.080 51.915 52.037 -0.070 0.000 0.773 238 A CB 0.290 19.259 19.000 -0.052 0.000 1.010 238 A HN 1.465 nan 8.150 nan 0.000 0.493 239 V N 3.288 123.177 119.914 -0.042 0.000 2.483 239 V HA 0.341 4.461 4.120 0.000 0.000 0.295 239 V C -0.171 176.004 176.094 0.134 0.000 1.035 239 V CA -0.573 61.707 62.300 -0.033 0.000 0.896 239 V CB 1.488 32.999 31.823 -0.520 0.000 0.986 239 V HN 1.013 nan 8.190 nan 0.000 0.447 240 N N 1.887 120.630 118.700 0.071 0.000 2.292 240 N HA 0.727 5.467 4.740 0.000 0.000 0.303 240 N C -0.299 174.955 175.510 -0.427 0.000 1.140 240 N CA -0.563 52.403 53.050 -0.140 0.000 0.788 240 N CB 1.619 40.036 38.487 -0.116 0.000 1.361 240 N HN 0.895 nan 8.380 nan 0.000 0.489 241 A N 0.379 122.516 122.820 -1.139 0.000 2.561 241 A HA 0.399 4.719 4.320 0.000 0.000 0.234 241 A C 1.528 178.957 177.584 -0.259 0.000 1.055 241 A CA 1.017 52.562 52.037 -0.821 0.000 0.756 241 A CB -0.981 17.516 19.000 -0.838 0.000 0.986 241 A HN 1.082 nan 8.150 nan 0.000 0.505 242 G N 1.707 110.476 108.800 -0.051 0.000 2.320 242 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 242 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 242 G C 0.129 175.054 174.900 0.043 0.000 1.033 242 G CA 0.450 45.549 45.100 -0.002 0.000 0.620 242 G HN 0.908 nan 8.290 nan 0.000 0.517 243 D N 0.594 121.030 120.400 0.061 0.000 2.506 243 D HA 0.352 4.992 4.640 0.000 0.000 0.234 243 D C 0.824 177.213 176.300 0.148 0.000 1.143 243 D CA 0.482 54.497 54.000 0.024 0.000 0.871 243 D CB 0.468 41.299 40.800 0.051 0.000 1.190 243 D HN 0.505 nan 8.370 nan 0.000 0.459 244 R N 3.129 123.587 120.500 -0.071 0.000 2.422 244 R HA 0.244 4.584 4.340 0.000 0.000 0.307 244 R C -1.232 175.011 176.300 -0.093 0.000 1.004 244 R CA -0.534 55.584 56.100 0.030 0.000 0.882 244 R CB 0.123 30.423 30.300 -0.001 0.000 1.164 244 R HN 0.161 nan 8.270 nan 0.000 0.489 245 F N 1.671 121.705 119.950 0.140 0.000 2.403 245 F HA 0.453 4.980 4.527 0.000 0.000 0.326 245 F C 0.379 176.219 175.800 0.067 0.000 1.081 245 F CA -0.413 57.655 58.000 0.113 0.000 1.041 245 F CB 1.458 40.552 39.000 0.157 0.000 1.234 245 F HN 0.458 nan 8.300 nan 0.000 0.503 246 E N 0.775 121.126 120.200 0.252 0.000 2.397 246 E HA 0.640 4.990 4.350 0.000 0.000 0.293 246 E C -1.923 174.743 176.600 0.110 0.000 0.930 246 E CA -0.590 55.881 56.400 0.120 0.000 0.793 246 E CB 1.510 31.260 29.700 0.083 0.000 1.259 246 E HN 0.759 nan 8.360 nan 0.000 0.406 247 A N 4.092 126.911 122.820 -0.000 0.000 2.356 247 A HA 0.703 5.023 4.320 0.000 0.000 0.323 247 A C -1.265 176.209 177.584 -0.183 0.000 1.119 247 A CA -0.568 51.484 52.037 0.025 0.000 0.790 247 A CB 1.112 20.144 19.000 0.054 0.000 1.273 247 A HN 0.669 nan 8.150 nan 0.000 0.452 248 H N 1.089 120.190 119.070 0.052 0.000 2.744 248 H HA 0.428 4.984 4.556 0.000 0.000 0.339 248 H C -1.560 173.790 175.328 0.038 0.000 1.004 248 H CA -0.313 55.760 56.048 0.042 0.000 1.257 248 H CB 1.603 31.387 29.762 0.036 0.000 1.552 248 H HN 0.421 nan 8.280 nan 0.000 0.522 249 I N 2.479 123.116 120.570 0.112 0.000 2.359 249 I HA 0.021 4.191 4.170 0.000 0.000 0.284 249 I C 0.764 176.930 176.117 0.081 0.000 1.018 249 I CA -0.261 61.088 61.300 0.081 0.000 1.173 249 I CB 1.213 39.244 38.000 0.052 0.000 1.326 249 I HN 0.492 nan 8.210 nan 0.000 0.462 250 E N 4.852 125.098 120.200 0.077 0.000 2.829 250 E HA -0.026 4.324 4.350 0.000 0.000 0.264 250 E C 1.381 178.017 176.600 0.059 0.000 0.922 250 E CA 1.286 57.725 56.400 0.065 0.000 0.960 250 E CB 0.273 30.002 29.700 0.048 0.000 0.918 250 E HN 0.957 nan 8.360 nan 0.000 0.497 251 G N 3.600 112.436 108.800 0.060 0.000 2.189 251 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 251 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 251 G C 0.726 175.665 174.900 0.065 0.000 0.975 251 G CA 0.772 45.907 45.100 0.059 0.000 0.644 251 G HN 0.593 nan 8.290 nan 0.000 0.537 252 I N -0.726 119.882 120.570 0.064 0.000 3.345 252 I HA 0.561 4.731 4.170 0.000 0.000 0.258 252 I C 1.474 177.624 176.117 0.054 0.000 1.134 252 I CA 0.823 62.161 61.300 0.064 0.000 1.457 252 I CB 0.627 38.662 38.000 0.059 0.000 1.425 252 I HN 0.633 nan 8.210 nan 0.000 0.461 253 G N 0.379 109.208 108.800 0.048 0.000 2.333 253 G HA2 0.337 4.297 3.960 0.000 0.000 0.288 253 G HA3 0.337 4.297 3.960 0.000 0.000 0.288 253 G C -1.500 173.395 174.900 -0.010 0.000 1.286 253 G CA 0.076 45.192 45.100 0.027 0.000 0.865 253 G HN 0.279 nan 8.290 nan 0.000 0.506 254 S N -1.637 114.020 115.700 -0.071 0.000 2.599 254 S HA 0.863 5.333 4.470 0.000 0.000 0.294 254 S C -0.877 173.638 174.600 -0.142 0.000 1.094 254 S CA -0.531 57.537 58.200 -0.221 0.000 0.931 254 S CB 1.972 64.906 63.200 -0.443 0.000 1.093 254 S HN 1.657 nan 8.310 nan 0.000 0.488 255 V N 0.222 120.048 119.914 -0.146 0.000 2.709 255 V HA 0.928 5.048 4.120 0.000 0.000 0.308 255 V C -0.085 175.984 176.094 -0.041 0.000 1.062 255 V CA -0.660 61.606 62.300 -0.058 0.000 0.901 255 V CB 1.030 32.849 31.823 -0.008 0.000 1.003 255 V HN 1.367 nan 8.190 nan 0.000 0.425 256 A N 2.867 125.678 122.820 -0.015 0.000 2.435 256 A HA 1.057 5.377 4.320 0.000 0.000 0.304 256 A C -0.435 177.154 177.584 0.008 0.000 1.064 256 A CA -0.260 51.787 52.037 0.017 0.000 0.727 256 A CB 2.013 21.016 19.000 0.005 0.000 1.284 256 A HN 2.010 nan 8.150 nan 0.000 0.415 257 A N 1.033 123.872 122.820 0.032 0.000 2.488 257 A HA 0.776 5.096 4.320 0.000 0.000 0.295 257 A C -0.545 177.006 177.584 -0.055 0.000 1.045 257 A CA -0.378 51.606 52.037 -0.089 0.000 0.703 257 A CB 1.238 20.130 19.000 -0.180 0.000 1.271 257 A HN 0.954 nan 8.150 nan 0.000 0.400 258 T N 1.865 116.319 114.554 -0.167 0.000 2.807 258 T HA 0.616 4.966 4.350 0.000 0.000 0.279 258 T C -0.781 173.802 174.700 -0.195 0.000 0.993 258 T CA -0.028 62.041 62.100 -0.053 0.000 0.970 258 T CB 0.454 69.312 68.868 -0.017 0.000 0.950 258 T HN 0.335 nan 8.240 nan 0.000 0.441 259 F N 2.532 122.540 119.950 0.096 0.000 2.408 259 F HA 0.425 4.952 4.527 0.000 0.000 0.344 259 F C 1.525 177.373 175.800 0.079 0.000 1.112 259 F CA -0.693 57.378 58.000 0.118 0.000 1.096 259 F CB 1.101 40.253 39.000 0.254 0.000 1.129 259 F HN 0.649 nan 8.300 nan 0.000 0.486 260 S N 1.765 117.596 115.700 0.219 0.000 2.641 260 S HA 0.317 4.787 4.470 0.000 0.000 0.251 260 S C 0.334 175.012 174.600 0.129 0.000 1.332 260 S CA -0.851 57.433 58.200 0.140 0.000 0.968 260 S CB 0.606 63.877 63.200 0.119 0.000 0.987 260 S HN 0.531 nan 8.310 nan 0.000 0.587 261 S N 0.000 115.738 115.700 0.064 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 261 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517