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 1sg4_1_C DATA FIRST_RESID 3 DATA SEQUENCE QRVLVEPDAG AGVAVMKFKN PPVNSLSLEF LTELVISLEK LENDKSFRGV DATA SEQUENCE ILTSDRPGVF SAGLDLTEMC GRSPAHYAGY WKAVQELWLR LYQSNLVLVS DATA SEQUENCE AINGACPAGG CLVALTCDYR ILADNPRYCI GLNETQLGII APFWLKDTLE DATA SEQUENCE NTIGHRAAER ALQLGLLFPP AEALQVGIVD QVVPEEQVQS TALSAIAQWM DATA SEQUENCE AIPDHARQLT KAMMRKATAS RLVTQRDADV QNFVSFISKD SIQKSLQMYL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.002 176.000 0.004 0.000 1.003 3 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 3 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 4 R N 0.609 121.125 120.500 0.028 0.000 2.210 4 R HA 0.362 4.704 4.340 0.003 0.000 0.203 4 R C 0.131 176.493 176.300 0.104 0.000 1.010 4 R CA 0.742 56.829 56.100 -0.021 0.000 1.008 4 R CB 0.735 31.026 30.300 -0.015 0.000 0.923 4 R HN 0.194 nan 8.270 nan 0.000 0.469 5 V N 2.368 122.386 119.914 0.173 0.000 2.482 5 V HA 0.362 4.484 4.120 0.003 0.000 0.295 5 V C -0.395 175.761 176.094 0.103 0.000 1.026 5 V CA -0.795 61.640 62.300 0.225 0.000 0.856 5 V CB 2.188 34.145 31.823 0.224 0.000 1.001 5 V HN -0.045 nan 8.190 nan 0.000 0.424 6 L N 5.072 126.341 121.223 0.076 0.000 2.275 6 L HA 0.655 4.997 4.340 0.003 0.000 0.288 6 L C -0.482 176.384 176.870 -0.007 0.000 1.046 6 L CA -0.764 54.089 54.840 0.021 0.000 0.805 6 L CB 1.714 43.776 42.059 0.006 0.000 1.193 6 L HN 0.342 nan 8.230 nan 0.000 0.426 7 V N 3.024 122.919 119.914 -0.031 0.000 2.357 7 V HA 0.264 4.386 4.120 0.003 0.000 0.284 7 V C -0.144 175.900 176.094 -0.084 0.000 1.018 7 V CA -0.541 61.713 62.300 -0.076 0.000 0.841 7 V CB 1.477 33.234 31.823 -0.111 0.000 0.991 7 V HN 0.732 nan 8.190 nan 0.000 0.437 8 E N 6.448 126.600 120.200 -0.080 0.000 2.101 8 E HA 0.346 4.698 4.350 0.003 0.000 0.260 8 E C -2.658 173.913 176.600 -0.048 0.000 0.897 8 E CA -1.852 54.518 56.400 -0.050 0.000 0.744 8 E CB 1.802 31.487 29.700 -0.026 0.000 1.140 8 E HN 0.470 nan 8.360 nan 0.000 0.419 9 P HA -0.006 nan 4.420 nan 0.000 0.268 9 P C -0.700 176.685 177.300 0.142 0.000 1.204 9 P CA -0.101 63.039 63.100 0.068 0.000 0.768 9 P CB 0.602 32.411 31.700 0.182 0.000 0.842 10 D N 1.124 121.640 120.400 0.192 0.000 2.382 10 D HA 0.222 4.864 4.640 0.003 0.000 0.240 10 D C 0.489 176.855 176.300 0.111 0.000 1.146 10 D CA 0.165 54.238 54.000 0.122 0.000 0.897 10 D CB 0.297 41.160 40.800 0.105 0.000 1.197 10 D HN 0.294 nan 8.370 nan 0.000 0.432 11 A N 0.819 123.678 122.820 0.066 0.000 2.540 11 A HA 0.438 4.760 4.320 0.003 0.000 0.239 11 A C 1.493 179.094 177.584 0.027 0.000 1.061 11 A CA 0.597 52.661 52.037 0.045 0.000 0.758 11 A CB -0.321 18.697 19.000 0.029 0.000 0.991 11 A HN 0.901 nan 8.150 nan 0.000 0.502 12 G N 0.779 109.583 108.800 0.006 0.000 2.176 12 G HA2 0.139 4.100 3.960 0.003 0.000 0.253 12 G HA3 0.139 4.100 3.960 0.003 0.000 0.253 12 G C 1.041 175.896 174.900 -0.075 0.000 0.979 12 G CA 1.045 46.129 45.100 -0.027 0.000 0.641 12 G HN 2.922 nan 8.290 nan 0.000 0.530 13 A N -1.461 121.315 122.820 -0.073 0.000 5.953 13 A HA 0.393 4.715 4.320 0.003 0.000 0.267 13 A C 2.049 179.500 177.584 -0.222 0.000 2.116 13 A CA 2.683 54.555 52.037 -0.275 0.000 0.711 13 A CB -1.420 17.242 19.000 -0.563 0.000 1.100 13 A HN 2.832 nan 8.150 nan 0.000 0.364 14 G N -3.421 105.138 108.800 -0.402 0.000 4.148 14 G HA2 -0.041 3.921 3.960 0.003 0.000 0.221 14 G HA3 -0.041 3.921 3.960 0.003 0.000 0.221 14 G C 0.857 175.816 174.900 0.099 0.000 1.373 14 G CA 1.300 46.314 45.100 -0.144 0.000 0.940 14 G HN 2.258 nan 8.290 nan 0.000 0.610 15 V N 1.485 121.516 119.914 0.195 0.000 2.628 15 V HA 0.835 4.957 4.120 0.003 0.000 0.306 15 V C 0.480 176.764 176.094 0.317 0.000 1.045 15 V CA -0.009 62.432 62.300 0.234 0.000 0.905 15 V CB 1.533 33.426 31.823 0.117 0.000 0.997 15 V HN 1.536 nan 8.190 nan 0.000 0.436 16 A N 3.728 126.648 122.820 0.167 0.000 2.380 16 A HA 0.899 5.221 4.320 0.003 0.000 0.315 16 A C -0.998 176.569 177.584 -0.028 0.000 1.101 16 A CA -0.618 51.414 52.037 -0.007 0.000 0.771 16 A CB 1.896 20.711 19.000 -0.309 0.000 1.287 16 A HN 0.633 nan 8.150 nan 0.000 0.436 17 V N 2.340 122.227 119.914 -0.044 0.000 2.370 17 V HA 0.412 4.533 4.120 0.003 0.000 0.283 17 V C 0.045 176.090 176.094 -0.082 0.000 1.023 17 V CA -0.165 62.102 62.300 -0.054 0.000 0.857 17 V CB 1.221 33.020 31.823 -0.038 0.000 0.985 17 V HN 0.915 nan 8.190 nan 0.000 0.443 18 M N 6.082 125.623 119.600 -0.099 0.000 2.061 18 M HA 0.456 4.937 4.480 0.003 0.000 0.346 18 M C -0.574 175.612 176.300 -0.189 0.000 1.112 18 M CA -0.327 54.918 55.300 -0.092 0.000 1.021 18 M CB 0.404 32.979 32.600 -0.041 0.000 1.530 18 M HN 0.530 nan 8.290 nan 0.000 0.437 19 K N 5.120 125.446 120.400 -0.124 0.000 2.265 19 K HA 0.393 4.714 4.320 0.003 0.000 0.267 19 K C -1.371 175.235 176.600 0.009 0.000 0.994 19 K CA -0.587 55.593 56.287 -0.178 0.000 0.860 19 K CB 1.223 33.668 32.500 -0.093 0.000 1.099 19 K HN 0.440 nan 8.250 nan 0.000 0.448 20 F N 2.343 122.291 119.950 -0.003 0.000 2.495 20 F HA 0.175 4.704 4.527 0.003 0.000 0.365 20 F C 0.910 176.652 175.800 -0.097 0.000 1.090 20 F CA -0.533 57.488 58.000 0.034 0.000 1.235 20 F CB 0.370 39.400 39.000 0.050 0.000 1.119 20 F HN 0.354 nan 8.300 nan 0.000 0.562 21 K N 2.701 123.104 120.400 0.005 0.000 3.207 21 K HA 0.163 4.484 4.320 0.003 0.000 0.166 21 K C -0.828 175.619 176.600 -0.255 0.000 1.079 21 K CA -0.212 56.016 56.287 -0.098 0.000 0.818 21 K CB 0.085 32.562 32.500 -0.039 0.000 0.967 21 K HN 0.590 nan 8.250 nan 0.000 0.594 22 N N 2.388 120.828 118.700 -0.433 0.000 2.904 22 N HA 0.236 4.978 4.740 0.003 0.000 0.257 22 N C -2.699 172.659 175.510 -0.253 0.000 1.363 22 N CA -1.899 50.879 53.050 -0.453 0.000 0.856 22 N CB 1.042 39.005 38.487 -0.872 0.000 1.166 22 N HN 0.188 nan 8.380 nan 0.000 0.499 23 P HA 0.203 nan 4.420 nan 0.000 0.272 23 P C -1.949 175.311 177.300 -0.065 0.000 1.230 23 P CA -0.779 62.271 63.100 -0.084 0.000 0.788 23 P CB 0.775 32.441 31.700 -0.056 0.000 0.949 24 P HA 0.042 nan 4.420 nan 0.000 0.251 24 P C 0.666 177.958 177.300 -0.013 0.000 1.223 24 P CA 0.579 63.666 63.100 -0.021 0.000 0.796 24 P CB 0.276 31.973 31.700 -0.006 0.000 1.068 25 V N -5.108 114.796 119.914 -0.016 0.000 3.172 25 V HA 0.398 4.520 4.120 0.003 0.000 0.343 25 V C -0.122 175.973 176.094 0.001 0.000 1.429 25 V CA -0.572 61.734 62.300 0.010 0.000 1.149 25 V CB -1.136 30.711 31.823 0.039 0.000 1.106 25 V HN -0.103 nan 8.190 nan 0.000 0.526 26 N N 0.629 119.289 118.700 -0.067 0.000 2.727 26 N HA -0.188 4.554 4.740 0.003 0.000 0.249 26 N C 0.353 175.859 175.510 -0.006 0.000 1.048 26 N CA 1.403 54.374 53.050 -0.133 0.000 0.714 26 N CB -1.312 37.160 38.487 -0.026 0.000 0.959 26 N HN 0.811 nan 8.380 nan 0.000 0.544 27 S N -0.069 115.635 115.700 0.007 0.000 2.552 27 S HA 0.164 4.636 4.470 0.003 0.000 0.289 27 S C 0.967 175.703 174.600 0.228 0.000 1.304 27 S CA -0.338 57.921 58.200 0.098 0.000 1.063 27 S CB 0.383 63.627 63.200 0.072 0.000 0.848 27 S HN 0.284 nan 8.310 nan 0.000 0.499 28 L N 5.375 126.743 121.223 0.241 0.000 2.391 28 L HA 0.176 4.517 4.340 0.003 0.000 0.249 28 L C 1.029 178.091 176.870 0.320 0.000 1.308 28 L CA -0.602 54.401 54.840 0.271 0.000 1.209 28 L CB -0.751 41.354 42.059 0.077 0.000 1.401 28 L HN 0.672 nan 8.230 nan 0.000 0.416 29 S N 0.096 115.984 115.700 0.312 0.000 2.580 29 S HA 0.046 4.517 4.470 0.003 0.000 0.266 29 S C 1.094 175.889 174.600 0.325 0.000 1.354 29 S CA -0.681 57.680 58.200 0.268 0.000 1.008 29 S CB 1.243 64.549 63.200 0.177 0.000 0.898 29 S HN 0.435 nan 8.310 nan 0.000 0.555 30 L N 1.099 122.520 121.223 0.330 0.000 2.012 30 L HA -0.107 4.235 4.340 0.003 0.000 0.210 30 L C 2.640 179.604 176.870 0.156 0.000 1.073 30 L CA 2.534 57.542 54.840 0.280 0.000 0.748 30 L CB -1.317 40.902 42.059 0.267 0.000 0.891 30 L HN 1.035 nan 8.230 nan 0.000 0.431 31 E N -1.276 119.016 120.200 0.153 0.000 2.085 31 E HA -0.320 4.032 4.350 0.003 0.000 0.194 31 E C 2.180 178.880 176.600 0.167 0.000 0.994 31 E CA 1.679 58.155 56.400 0.127 0.000 0.801 31 E CB -0.508 29.256 29.700 0.108 0.000 0.743 31 E HN 0.499 nan 8.360 nan 0.000 0.453 32 F N 1.569 121.523 119.950 0.006 0.000 2.146 32 F HA -0.048 4.481 4.527 0.002 0.000 0.298 32 F C 1.980 177.744 175.800 -0.060 0.000 1.096 32 F CA 1.022 59.001 58.000 -0.035 0.000 1.275 32 F CB -0.485 38.481 39.000 -0.055 0.000 1.008 32 F HN 0.019 nan 8.300 nan 0.000 0.480 33 L N -0.069 121.102 121.223 -0.088 0.000 2.013 33 L HA -0.286 4.056 4.340 0.003 0.000 0.212 33 L C 2.551 179.312 176.870 -0.182 0.000 1.073 33 L CA 2.187 56.887 54.840 -0.233 0.000 0.753 33 L CB -1.269 40.690 42.059 -0.166 0.000 0.890 33 L HN 0.309 nan 8.230 nan 0.000 0.432 34 T N -4.054 110.452 114.554 -0.080 0.000 2.942 34 T HA -0.111 4.241 4.350 0.003 0.000 0.265 34 T C 1.589 176.259 174.700 -0.051 0.000 1.062 34 T CA 0.768 62.830 62.100 -0.063 0.000 1.139 34 T CB -0.212 68.642 68.868 -0.024 0.000 0.883 34 T HN 0.350 nan 8.240 nan 0.000 0.468 35 E N 1.127 121.318 120.200 -0.015 0.000 2.110 35 E HA -0.020 4.332 4.350 0.003 0.000 0.193 35 E C 2.175 178.747 176.600 -0.046 0.000 0.988 35 E CA 1.026 57.431 56.400 0.008 0.000 0.804 35 E CB -0.357 29.406 29.700 0.105 0.000 0.745 35 E HN 0.487 nan 8.360 nan 0.000 0.458 36 L N 0.404 121.534 121.223 -0.155 0.000 2.046 36 L HA -0.180 4.162 4.340 0.003 0.000 0.208 36 L C 2.492 179.279 176.870 -0.138 0.000 1.077 36 L CA 0.735 55.457 54.840 -0.197 0.000 0.747 36 L CB -0.368 41.440 42.059 -0.419 0.000 0.896 36 L HN 0.038 nan 8.230 nan 0.000 0.432 37 V N -0.093 119.736 119.914 -0.142 0.000 2.295 37 V HA -0.282 3.839 4.120 0.003 0.000 0.246 37 V C 2.406 178.452 176.094 -0.081 0.000 1.049 37 V CA 1.443 63.673 62.300 -0.115 0.000 1.024 37 V CB -0.320 31.431 31.823 -0.120 0.000 0.648 37 V HN 0.277 nan 8.190 nan 0.000 0.447 38 I N 0.169 120.701 120.570 -0.063 0.000 2.226 38 I HA -0.178 3.993 4.170 0.003 0.000 0.245 38 I C 2.576 178.668 176.117 -0.042 0.000 1.100 38 I CA 1.648 62.921 61.300 -0.044 0.000 1.374 38 I CB -1.317 36.665 38.000 -0.029 0.000 1.057 38 I HN 0.308 nan 8.210 nan 0.000 0.413 39 S N 1.062 116.736 115.700 -0.042 0.000 2.368 39 S HA -0.171 4.301 4.470 0.003 0.000 0.225 39 S C 1.997 176.563 174.600 -0.056 0.000 1.030 39 S CA 1.088 59.262 58.200 -0.044 0.000 0.999 39 S CB -0.499 62.683 63.200 -0.028 0.000 0.844 39 S HN 0.329 nan 8.310 nan 0.000 0.459 40 L N 1.951 123.139 121.223 -0.058 0.000 2.017 40 L HA -0.098 4.243 4.340 0.003 0.000 0.208 40 L C 2.130 178.969 176.870 -0.051 0.000 1.073 40 L CA 1.798 56.604 54.840 -0.058 0.000 0.745 40 L CB -0.605 41.414 42.059 -0.068 0.000 0.894 40 L HN 0.248 nan 8.230 nan 0.000 0.432 41 E N -0.646 119.524 120.200 -0.050 0.000 2.077 41 E HA -0.265 4.087 4.350 0.003 0.000 0.193 41 E C 2.185 178.770 176.600 -0.026 0.000 0.989 41 E CA 1.435 57.812 56.400 -0.039 0.000 0.800 41 E CB -0.099 29.577 29.700 -0.041 0.000 0.746 41 E HN 0.458 nan 8.360 nan 0.000 0.452 42 K N 0.434 120.815 120.400 -0.031 0.000 2.063 42 K HA -0.144 4.178 4.320 0.003 0.000 0.208 42 K C 2.151 178.742 176.600 -0.015 0.000 1.048 42 K CA 1.013 57.286 56.287 -0.023 0.000 0.928 42 K CB -0.096 32.383 32.500 -0.035 0.000 0.713 42 K HN 0.096 nan 8.250 nan 0.000 0.442 43 L N 0.776 121.974 121.223 -0.041 0.000 2.093 43 L HA -0.175 4.167 4.340 0.003 0.000 0.208 43 L C 2.192 179.087 176.870 0.042 0.000 1.085 43 L CA 1.224 56.046 54.840 -0.029 0.000 0.755 43 L CB -0.272 41.733 42.059 -0.089 0.000 0.904 43 L HN 0.218 nan 8.230 nan 0.000 0.435 44 E N 0.085 120.293 120.200 0.013 0.000 2.038 44 E HA -0.220 4.131 4.350 0.003 0.000 0.195 44 E C 1.842 178.462 176.600 0.034 0.000 1.000 44 E CA 1.417 57.829 56.400 0.020 0.000 0.803 44 E CB -0.120 29.576 29.700 -0.006 0.000 0.750 44 E HN 0.451 nan 8.360 nan 0.000 0.448 45 N N 1.056 119.771 118.700 0.025 0.000 2.309 45 N HA -0.098 4.643 4.740 0.003 0.000 0.182 45 N C 0.258 175.797 175.510 0.048 0.000 1.018 45 N CA 0.615 53.681 53.050 0.027 0.000 0.876 45 N CB -0.208 38.288 38.487 0.015 0.000 0.972 45 N HN 0.099 nan 8.380 nan 0.000 0.434 46 D N 1.296 121.746 120.400 0.083 0.000 2.358 46 D HA 0.029 4.671 4.640 0.003 0.000 0.258 46 D C 0.661 177.032 176.300 0.118 0.000 1.223 46 D CA 0.101 54.179 54.000 0.130 0.000 0.886 46 D CB 0.645 41.592 40.800 0.245 0.000 1.120 46 D HN -0.031 nan 8.370 nan 0.000 0.482 47 K N 1.680 122.113 120.400 0.055 0.000 2.439 47 K HA -0.016 4.305 4.320 0.003 0.000 0.197 47 K C 1.418 177.998 176.600 -0.034 0.000 1.041 47 K CA 0.264 56.561 56.287 0.016 0.000 0.970 47 K CB 0.276 32.775 32.500 -0.002 0.000 0.773 47 K HN 0.282 nan 8.250 nan 0.000 0.479 48 S N 0.335 115.990 115.700 -0.074 0.000 2.522 48 S HA 0.036 4.508 4.470 0.003 0.000 0.227 48 S C 0.057 174.298 174.600 -0.597 0.000 0.986 48 S CA 0.590 58.595 58.200 -0.325 0.000 0.929 48 S CB -0.017 62.920 63.200 -0.438 0.000 0.769 48 S HN 0.082 nan 8.310 nan 0.000 0.529 49 F N 0.568 120.518 119.950 0.000 0.000 2.493 49 F HA 0.502 5.030 4.527 0.002 0.000 0.329 49 F C 1.028 176.828 175.800 0.001 0.000 1.126 49 F CA -0.869 57.131 58.000 0.000 0.000 0.937 49 F CB 1.575 40.573 39.000 -0.003 0.000 1.146 49 F HN -0.252 nan 8.300 nan 0.000 0.442 50 R N 1.216 121.806 120.500 0.151 0.000 2.521 50 R HA 0.352 4.693 4.340 0.003 0.000 0.289 50 R C 0.273 176.627 176.300 0.089 0.000 0.936 50 R CA -0.261 55.898 56.100 0.097 0.000 1.089 50 R CB 1.474 31.808 30.300 0.058 0.000 1.348 50 R HN 0.743 nan 8.270 nan 0.000 0.536 51 G N 0.403 109.269 108.800 0.110 0.000 2.667 51 G HA2 0.547 4.509 3.960 0.003 0.000 0.298 51 G HA3 0.547 4.509 3.960 0.003 0.000 0.298 51 G C -1.354 173.582 174.900 0.061 0.000 1.377 51 G CA -0.297 44.841 45.100 0.064 0.000 0.964 51 G HN -0.087 nan 8.290 nan 0.000 0.493 52 V N 1.632 121.550 119.914 0.006 0.000 2.760 52 V HA 0.474 4.596 4.120 0.003 0.000 0.309 52 V C -0.411 175.669 176.094 -0.025 0.000 1.077 52 V CA -0.643 61.650 62.300 -0.011 0.000 0.910 52 V CB 1.934 33.740 31.823 -0.029 0.000 1.008 52 V HN 0.704 nan 8.190 nan 0.000 0.424 53 I N 4.892 125.449 120.570 -0.022 0.000 2.331 53 I HA 0.408 4.580 4.170 0.003 0.000 0.292 53 I C -0.548 175.540 176.117 -0.048 0.000 0.998 53 I CA -0.287 61.000 61.300 -0.023 0.000 1.267 53 I CB 1.213 39.207 38.000 -0.011 0.000 1.386 53 I HN 0.345 nan 8.210 nan 0.000 0.476 54 L N 6.168 127.373 121.223 -0.030 0.000 2.282 54 L HA 0.642 4.984 4.340 0.003 0.000 0.288 54 L C 0.031 176.801 176.870 -0.166 0.000 1.033 54 L CA -0.140 54.627 54.840 -0.121 0.000 0.807 54 L CB 1.613 43.721 42.059 0.083 0.000 1.209 54 L HN 0.575 nan 8.230 nan 0.000 0.423 55 T N 0.699 114.908 114.554 -0.576 0.000 2.802 55 T HA 0.230 4.582 4.350 0.003 0.000 0.311 55 T C -1.113 173.178 174.700 -0.681 0.000 1.405 55 T CA -0.371 61.519 62.100 -0.349 0.000 1.016 55 T CB 2.067 70.871 68.868 -0.106 0.000 1.352 55 T HN 0.509 nan 8.240 nan 0.000 0.498 56 S N 0.903 116.435 115.700 -0.281 0.000 2.565 56 S HA 0.228 4.700 4.470 0.003 0.000 0.274 56 S C 0.963 175.506 174.600 -0.095 0.000 1.309 56 S CA 0.013 58.119 58.200 -0.158 0.000 1.043 56 S CB 1.020 64.227 63.200 0.012 0.000 0.939 56 S HN 0.806 nan 8.310 nan 0.000 0.504 57 D N 2.637 123.002 120.400 -0.059 0.000 2.104 57 D HA -0.115 4.527 4.640 0.003 0.000 0.194 57 D C 0.619 176.913 176.300 -0.011 0.000 0.994 57 D CA 1.363 55.344 54.000 -0.032 0.000 0.830 57 D CB 0.187 40.977 40.800 -0.017 0.000 0.959 57 D HN 0.671 nan 8.370 nan 0.000 0.452 58 R N 0.543 121.042 120.500 -0.001 0.000 2.387 58 R HA 0.488 4.829 4.340 0.003 0.000 0.314 58 R C -2.559 173.753 176.300 0.020 0.000 0.958 58 R CA -1.987 54.120 56.100 0.013 0.000 0.846 58 R CB 1.126 31.433 30.300 0.013 0.000 1.147 58 R HN -0.001 nan 8.270 nan 0.000 0.447 59 P HA 0.120 nan 4.420 nan 0.000 0.272 59 P C 0.481 177.805 177.300 0.040 0.000 1.223 59 P CA 0.342 63.468 63.100 0.044 0.000 0.784 59 P CB 1.137 32.911 31.700 0.122 0.000 0.923 60 G N 0.371 109.126 108.800 -0.074 0.000 3.638 60 G HA2 -0.090 3.871 3.960 0.003 0.000 0.196 60 G HA3 -0.090 3.871 3.960 0.003 0.000 0.196 60 G C -0.800 174.005 174.900 -0.158 0.000 1.315 60 G CA -0.169 44.911 45.100 -0.034 0.000 0.944 60 G HN 0.539 nan 8.290 nan 0.000 0.434 61 V N 2.352 122.222 119.914 -0.073 0.000 2.525 61 V HA 0.572 4.693 4.120 0.003 0.000 0.299 61 V C 0.723 176.867 176.094 0.083 0.000 1.034 61 V CA -0.371 61.925 62.300 -0.007 0.000 0.863 61 V CB 1.355 33.203 31.823 0.043 0.000 0.999 61 V HN 0.413 nan 8.190 nan 0.000 0.423 62 F N 3.457 123.381 119.950 -0.043 0.000 2.039 62 F HA 0.131 4.660 4.527 0.004 0.000 0.294 62 F C 1.236 177.174 175.800 0.230 0.000 1.130 62 F CA 1.921 59.979 58.000 0.097 0.000 1.189 62 F CB 0.427 39.468 39.000 0.069 0.000 0.983 62 F HN 0.543 nan 8.300 nan 0.000 0.471 63 S N -1.513 114.345 115.700 0.264 0.000 2.543 63 S HA 0.576 5.048 4.470 0.003 0.000 0.273 63 S C 0.148 174.834 174.600 0.144 0.000 1.152 63 S CA -0.363 57.907 58.200 0.117 0.000 0.910 63 S CB 1.224 64.423 63.200 -0.002 0.000 1.105 63 S HN 0.491 nan 8.310 nan 0.000 0.465 64 A N 2.897 125.781 122.820 0.108 0.000 2.209 64 A HA 0.556 4.878 4.320 0.003 0.000 0.212 64 A C 1.530 179.180 177.584 0.110 0.000 1.158 64 A CA 1.308 53.412 52.037 0.111 0.000 0.742 64 A CB -1.369 17.694 19.000 0.105 0.000 0.790 64 A HN 2.301 nan 8.150 nan 0.000 0.472 65 G N -1.347 107.515 108.800 0.103 0.000 2.482 65 G HA2 -0.131 3.831 3.960 0.003 0.000 0.214 65 G HA3 -0.131 3.831 3.960 0.003 0.000 0.214 65 G C -0.244 174.729 174.900 0.121 0.000 1.271 65 G CA -0.452 44.706 45.100 0.097 0.000 0.944 65 G HN 0.607 nan 8.290 nan 0.000 0.568 66 L N 1.109 122.417 121.223 0.142 0.000 2.514 66 L HA 0.206 4.548 4.340 0.003 0.000 0.280 66 L C 0.533 177.528 176.870 0.208 0.000 1.223 66 L CA -0.035 54.946 54.840 0.235 0.000 0.864 66 L CB 0.326 42.564 42.059 0.299 0.000 1.118 66 L HN 0.630 nan 8.230 nan 0.000 0.494 67 D N 3.197 123.736 120.400 0.232 0.000 2.374 67 D HA 0.106 4.748 4.640 0.003 0.000 0.240 67 D C 0.986 177.320 176.300 0.056 0.000 1.229 67 D CA -0.009 54.062 54.000 0.119 0.000 0.895 67 D CB 0.915 41.772 40.800 0.094 0.000 1.046 67 D HN 0.378 nan 8.370 nan 0.000 0.498 68 L N 2.804 124.075 121.223 0.079 0.000 2.265 68 L HA -0.147 4.195 4.340 0.003 0.000 0.215 68 L C 2.406 179.304 176.870 0.046 0.000 1.117 68 L CA 1.322 56.201 54.840 0.066 0.000 0.782 68 L CB -0.657 41.443 42.059 0.069 0.000 0.914 68 L HN 0.482 nan 8.230 nan 0.000 0.441 69 T N -3.783 110.790 114.554 0.033 0.000 2.995 69 T HA -0.103 4.249 4.350 0.003 0.000 0.269 69 T C 1.500 176.200 174.700 0.000 0.000 1.091 69 T CA 0.611 62.723 62.100 0.020 0.000 1.128 69 T CB -0.129 68.746 68.868 0.011 0.000 0.891 69 T HN 0.313 nan 8.240 nan 0.000 0.492 70 E N 0.761 120.922 120.200 -0.065 0.000 2.482 70 E HA 0.144 4.495 4.350 0.003 0.000 0.196 70 E C 1.366 178.043 176.600 0.129 0.000 1.047 70 E CA 0.580 56.925 56.400 -0.092 0.000 0.869 70 E CB -0.083 29.179 29.700 -0.730 0.000 0.836 70 E HN 0.644 nan 8.360 nan 0.000 0.520 71 M N -1.255 118.421 119.600 0.127 0.000 2.347 71 M HA 0.125 4.606 4.480 0.003 0.000 0.324 71 M C 1.542 177.907 176.300 0.110 0.000 1.028 71 M CA -0.139 55.257 55.300 0.160 0.000 0.988 71 M CB 0.914 33.578 32.600 0.106 0.000 1.528 71 M HN 0.060 nan 8.290 nan 0.000 0.550 72 C N -0.794 118.617 119.300 0.185 0.000 2.485 72 C HA 0.385 4.846 4.460 0.003 0.000 0.445 72 C C 2.354 177.434 174.990 0.151 0.000 1.404 72 C CA 0.573 59.667 59.018 0.126 0.000 2.577 72 C CB -0.299 27.477 27.740 0.059 0.000 2.780 72 C HN 0.560 nan 8.230 nan 0.000 0.574 73 G N 1.833 110.687 108.800 0.089 0.000 3.061 73 G HA2 0.233 4.194 3.960 0.003 0.000 0.208 73 G HA3 0.233 4.194 3.960 0.003 0.000 0.208 73 G C 0.593 175.487 174.900 -0.010 0.000 1.175 73 G CA 0.207 45.325 45.100 0.030 0.000 0.812 73 G HN 0.503 nan 8.290 nan 0.000 0.523 74 R N -0.213 120.271 120.500 -0.025 0.000 2.950 74 R HA 0.510 4.852 4.340 0.003 0.000 0.253 74 R C 0.121 176.099 176.300 -0.537 0.000 1.168 74 R CA -0.610 55.320 56.100 -0.284 0.000 1.014 74 R CB 0.241 30.388 30.300 -0.255 0.000 1.228 74 R HN 0.136 nan 8.270 nan 0.000 0.487 75 S N 0.053 115.508 115.700 -0.409 0.000 2.603 75 S HA 0.229 4.701 4.470 0.003 0.000 0.268 75 S C -1.803 172.531 174.600 -0.444 0.000 1.317 75 S CA -0.923 57.084 58.200 -0.321 0.000 1.012 75 S CB 1.187 64.309 63.200 -0.128 0.000 0.926 75 S HN 0.233 nan 8.310 nan 0.000 0.539 76 P HA -0.049 nan 4.420 nan 0.000 0.216 76 P C 1.506 178.825 177.300 0.031 0.000 1.150 76 P CA 1.896 64.962 63.100 -0.057 0.000 0.837 76 P CB -0.255 31.457 31.700 0.020 0.000 0.786 77 A N -1.144 121.690 122.820 0.023 0.000 1.930 77 A HA -0.231 4.091 4.320 0.003 0.000 0.217 77 A C 2.229 179.878 177.584 0.107 0.000 1.175 77 A CA 1.812 53.894 52.037 0.075 0.000 0.627 77 A CB -1.778 17.257 19.000 0.058 0.000 0.815 77 A HN 0.200 nan 8.150 nan 0.000 0.443 78 H N -1.710 117.357 119.070 -0.006 0.000 2.321 78 H HA -0.183 4.375 4.556 0.003 0.000 0.300 78 H C 1.786 177.261 175.328 0.246 0.000 1.087 78 H CA 2.374 58.455 56.048 0.054 0.000 1.319 78 H CB -0.233 29.493 29.762 -0.060 0.000 1.379 78 H HN 0.508 nan 8.280 nan 0.000 0.501 79 Y N 0.025 120.503 120.300 0.295 0.000 2.165 79 Y HA -0.161 4.391 4.550 0.003 0.000 0.286 79 Y C 2.798 178.968 175.900 0.451 0.000 1.155 79 Y CA 1.017 59.358 58.100 0.403 0.000 1.164 79 Y CB -1.280 37.348 38.460 0.280 0.000 0.978 79 Y HN 0.395 nan 8.280 nan 0.000 0.513 80 A N -0.074 123.017 122.820 0.452 0.000 1.898 80 A HA -0.063 4.259 4.320 0.003 0.000 0.216 80 A C 2.662 180.402 177.584 0.260 0.000 1.181 80 A CA 1.742 53.995 52.037 0.360 0.000 0.620 80 A CB -1.378 17.765 19.000 0.238 0.000 0.819 80 A HN 0.449 nan 8.150 nan 0.000 0.442 81 G N -1.991 106.905 108.800 0.159 0.000 2.403 81 G HA2 -0.210 3.751 3.960 0.003 0.000 0.216 81 G HA3 -0.210 3.751 3.960 0.003 0.000 0.216 81 G C 1.521 176.462 174.900 0.068 0.000 1.154 81 G CA 1.151 46.294 45.100 0.072 0.000 0.784 81 G HN 0.528 nan 8.290 nan 0.000 0.538 82 Y N -0.040 120.239 120.300 -0.036 0.000 2.145 82 Y HA -0.134 4.418 4.550 0.002 0.000 0.286 82 Y C 2.473 178.395 175.900 0.037 0.000 1.145 82 Y CA 1.427 59.525 58.100 -0.004 0.000 1.148 82 Y CB -0.346 38.163 38.460 0.082 0.000 0.981 82 Y HN 0.325 nan 8.280 nan 0.000 0.507 83 W N 1.256 122.444 121.300 -0.186 0.000 2.388 83 W HA -0.219 4.442 4.660 0.002 0.000 0.294 83 W C 2.211 178.553 176.519 -0.296 0.000 1.212 83 W CA 1.793 58.874 57.345 -0.440 0.000 1.271 83 W CB -0.183 29.009 29.460 -0.446 0.000 1.126 83 W HN 0.116 nan 8.180 nan 0.000 0.535 84 K N 0.479 120.828 120.400 -0.085 0.000 2.103 84 K HA -0.190 4.131 4.320 0.003 0.000 0.207 84 K C 2.208 178.639 176.600 -0.282 0.000 1.048 84 K CA 1.947 58.139 56.287 -0.159 0.000 0.930 84 K CB -0.385 32.091 32.500 -0.040 0.000 0.716 84 K HN 0.062 nan 8.250 nan 0.000 0.444 85 A N 0.070 122.716 122.820 -0.290 0.000 1.930 85 A HA -0.085 4.237 4.320 0.003 0.000 0.217 85 A C 2.191 179.502 177.584 -0.455 0.000 1.175 85 A CA 1.375 53.224 52.037 -0.313 0.000 0.627 85 A CB -0.474 18.389 19.000 -0.228 0.000 0.815 85 A HN 0.135 nan 8.150 nan 0.000 0.443 86 V N 0.098 119.597 119.914 -0.692 0.000 2.295 86 V HA -0.344 3.778 4.120 0.003 0.000 0.246 86 V C 2.651 178.325 176.094 -0.700 0.000 1.049 86 V CA 2.324 64.162 62.300 -0.770 0.000 1.024 86 V CB -0.988 30.137 31.823 -1.163 0.000 0.648 86 V HN 0.647 nan 8.190 nan 0.000 0.447 87 Q N -0.396 118.883 119.800 -0.870 0.000 2.061 87 Q HA -0.302 4.040 4.340 0.003 0.000 0.204 87 Q C 2.323 178.033 176.000 -0.484 0.000 0.984 87 Q CA 2.067 57.373 55.803 -0.829 0.000 0.846 87 Q CB -0.229 28.079 28.738 -0.715 0.000 0.902 87 Q HN 0.657 nan 8.270 nan 0.000 0.421 88 E N 0.808 120.786 120.200 -0.371 0.000 2.085 88 E HA -0.209 4.142 4.350 0.003 0.000 0.194 88 E C 1.739 178.202 176.600 -0.228 0.000 0.994 88 E CA 0.817 57.065 56.400 -0.254 0.000 0.801 88 E CB -0.207 29.369 29.700 -0.208 0.000 0.743 88 E HN 0.233 nan 8.360 nan 0.000 0.453 89 L N -0.495 120.579 121.223 -0.247 0.000 2.017 89 L HA -0.073 4.268 4.340 0.003 0.000 0.208 89 L C 2.075 178.858 176.870 -0.146 0.000 1.073 89 L CA 2.103 56.821 54.840 -0.204 0.000 0.745 89 L CB -0.802 41.118 42.059 -0.232 0.000 0.894 89 L HN 0.428 nan 8.230 nan 0.000 0.432 90 W N -0.077 121.018 121.300 -0.341 0.000 2.355 90 W HA -0.212 4.449 4.660 0.002 0.000 0.309 90 W C 2.233 178.609 176.519 -0.239 0.000 1.206 90 W CA 2.097 59.266 57.345 -0.294 0.000 1.284 90 W CB -0.288 28.891 29.460 -0.468 0.000 1.145 90 W HN 0.133 nan 8.180 nan 0.000 0.502 91 L N 0.482 121.567 121.223 -0.230 0.000 2.046 91 L HA -0.248 4.093 4.340 0.003 0.000 0.208 91 L C 2.833 179.518 176.870 -0.309 0.000 1.077 91 L CA 1.326 55.962 54.840 -0.340 0.000 0.747 91 L CB -0.822 41.130 42.059 -0.177 0.000 0.896 91 L HN -0.099 nan 8.230 nan 0.000 0.432 92 R N -0.075 120.288 120.500 -0.228 0.000 2.090 92 R HA -0.040 4.301 4.340 0.003 0.000 0.228 92 R C 2.217 178.408 176.300 -0.182 0.000 1.110 92 R CA 1.122 57.114 56.100 -0.180 0.000 0.973 92 R CB -0.746 29.466 30.300 -0.146 0.000 0.869 92 R HN 0.371 nan 8.270 nan 0.000 0.440 93 L N -0.747 120.359 121.223 -0.195 0.000 2.005 93 L HA -0.189 4.152 4.340 0.003 0.000 0.207 93 L C 2.419 179.179 176.870 -0.184 0.000 1.072 93 L CA 1.297 56.042 54.840 -0.158 0.000 0.744 93 L CB -0.616 41.374 42.059 -0.114 0.000 0.895 93 L HN 0.065 nan 8.230 nan 0.000 0.433 94 Y N 0.875 120.864 120.300 -0.519 0.000 2.274 94 Y HA -0.226 4.325 4.550 0.002 0.000 0.290 94 Y C 2.209 177.886 175.900 -0.371 0.000 1.145 94 Y CA 1.456 59.225 58.100 -0.551 0.000 1.203 94 Y CB -0.076 37.731 38.460 -1.088 0.000 0.984 94 Y HN 0.260 nan 8.280 nan 0.000 0.533 95 Q N -0.733 118.893 119.800 -0.290 0.000 2.220 95 Q HA 0.114 4.455 4.340 0.003 0.000 0.205 95 Q C 0.473 176.367 176.000 -0.178 0.000 0.865 95 Q CA -0.113 55.543 55.803 -0.244 0.000 0.960 95 Q CB 0.519 29.144 28.738 -0.189 0.000 1.097 95 Q HN 0.111 nan 8.270 nan 0.000 0.493 96 S N 1.058 116.657 115.700 -0.167 0.000 2.549 96 S HA 0.020 4.491 4.470 0.003 0.000 0.286 96 S C 0.972 175.515 174.600 -0.094 0.000 1.314 96 S CA -0.328 57.802 58.200 -0.116 0.000 1.062 96 S CB 0.440 63.578 63.200 -0.104 0.000 0.865 96 S HN 0.292 nan 8.310 nan 0.000 0.498 97 N N 3.214 121.878 118.700 -0.060 0.000 2.459 97 N HA 0.074 4.816 4.740 0.003 0.000 0.181 97 N C 0.251 175.752 175.510 -0.016 0.000 1.046 97 N CA 0.361 53.392 53.050 -0.033 0.000 0.904 97 N CB -0.443 38.038 38.487 -0.009 0.000 0.964 97 N HN 0.553 nan 8.380 nan 0.000 0.444 98 L N 0.807 122.016 121.223 -0.023 0.000 2.467 98 L HA 0.083 4.425 4.340 0.003 0.000 0.270 98 L C 0.320 177.169 176.870 -0.035 0.000 1.205 98 L CA -0.438 54.395 54.840 -0.011 0.000 0.828 98 L CB 0.666 42.716 42.059 -0.016 0.000 1.101 98 L HN -0.212 nan 8.230 nan 0.000 0.479 99 V N 4.076 123.977 119.914 -0.021 0.000 2.521 99 V HA 0.091 4.212 4.120 0.003 0.000 0.286 99 V C 0.291 176.300 176.094 -0.141 0.000 1.034 99 V CA 0.072 62.317 62.300 -0.092 0.000 1.045 99 V CB 0.501 32.303 31.823 -0.034 0.000 0.974 99 V HN 0.400 nan 8.190 nan 0.000 0.480 100 L N 5.964 127.059 121.223 -0.213 0.000 2.333 100 L HA 0.637 4.979 4.340 0.003 0.000 0.280 100 L C -0.691 176.056 176.870 -0.204 0.000 1.004 100 L CA -0.617 54.131 54.840 -0.153 0.000 0.820 100 L CB 1.979 43.978 42.059 -0.099 0.000 1.247 100 L HN 0.355 nan 8.230 nan 0.000 0.416 101 V N 1.760 121.598 119.914 -0.127 0.000 2.540 101 V HA 0.349 4.470 4.120 0.003 0.000 0.302 101 V C 0.003 176.097 176.094 -0.000 0.000 1.035 101 V CA -0.457 61.795 62.300 -0.081 0.000 0.873 101 V CB 2.077 33.857 31.823 -0.073 0.000 0.992 101 V HN 0.745 nan 8.190 nan 0.000 0.428 102 S N 3.451 119.160 115.700 0.015 0.000 2.438 102 S HA 0.609 5.080 4.470 0.003 0.000 0.293 102 S C 0.310 174.911 174.600 0.000 0.000 1.141 102 S CA -0.337 57.892 58.200 0.049 0.000 1.080 102 S CB 1.203 64.398 63.200 -0.008 0.000 0.978 102 S HN 0.980 nan 8.310 nan 0.000 0.479 103 A N 4.891 127.742 122.820 0.051 0.000 2.621 103 A HA 0.474 4.795 4.320 0.003 0.000 0.329 103 A C 0.004 177.601 177.584 0.022 0.000 1.458 103 A CA -0.529 51.526 52.037 0.030 0.000 1.052 103 A CB -0.514 18.512 19.000 0.044 0.000 1.142 103 A HN 0.858 nan 8.150 nan 0.000 0.523 104 I N 3.481 123.967 120.570 -0.140 0.000 2.278 104 I HA 0.078 4.250 4.170 0.003 0.000 0.296 104 I C 0.424 176.495 176.117 -0.078 0.000 1.121 104 I CA -0.347 60.749 61.300 -0.340 0.000 1.267 104 I CB 0.248 37.922 38.000 -0.544 0.000 1.447 104 I HN 0.723 nan 8.210 nan 0.000 0.509 105 N N 5.180 123.893 118.700 0.021 0.000 2.458 105 N HA 0.355 5.096 4.740 0.003 0.000 0.274 105 N C -0.132 175.132 175.510 -0.409 0.000 1.242 105 N CA -0.376 52.673 53.050 -0.002 0.000 0.904 105 N CB 1.156 39.688 38.487 0.076 0.000 1.206 105 N HN 0.632 nan 8.380 nan 0.000 0.510 106 G N -1.355 107.013 108.800 -0.721 0.000 2.441 106 G HA2 0.590 4.551 3.960 0.003 0.000 0.294 106 G HA3 0.590 4.551 3.960 0.003 0.000 0.294 106 G C -1.515 173.061 174.900 -0.539 0.000 1.393 106 G CA -0.390 44.024 45.100 -1.144 0.000 0.796 106 G HN 0.347 nan 8.290 nan 0.000 0.494 107 A N -1.278 121.386 122.820 -0.260 0.000 2.555 107 A HA 0.423 4.745 4.320 0.003 0.000 0.233 107 A C 0.623 178.257 177.584 0.083 0.000 1.060 107 A CA 0.862 52.914 52.037 0.025 0.000 0.759 107 A CB 0.196 19.248 19.000 0.086 0.000 0.995 107 A HN 1.913 nan 8.150 nan 0.000 0.506 108 C N 5.352 124.713 119.300 0.100 0.000 3.517 108 C HA 0.475 4.937 4.460 0.003 0.000 0.202 108 C C -2.389 172.673 174.990 0.121 0.000 1.370 108 C CA -1.532 57.571 59.018 0.141 0.000 1.308 108 C CB -0.115 27.646 27.740 0.034 0.000 1.840 108 C HN 0.797 nan 8.230 nan 0.000 0.525 109 P HA 0.320 nan 4.420 nan 0.000 0.279 109 P C 0.896 178.249 177.300 0.088 0.000 1.282 109 P CA 0.720 63.873 63.100 0.089 0.000 0.788 109 P CB 0.789 32.539 31.700 0.084 0.000 1.139 110 A N 1.355 124.209 122.820 0.056 0.000 2.444 110 A HA -0.320 4.001 4.320 0.003 0.000 0.267 110 A C 2.326 179.941 177.584 0.051 0.000 2.810 110 A CA 3.432 55.491 52.037 0.036 0.000 1.029 110 A CB -2.558 16.451 19.000 0.016 0.000 0.520 110 A HN 0.667 nan 8.150 nan 0.000 0.443 111 G N -1.851 106.985 108.800 0.059 0.000 2.448 111 G HA2 0.115 4.076 3.960 0.003 0.000 0.219 111 G HA3 0.115 4.076 3.960 0.003 0.000 0.219 111 G C 1.479 176.431 174.900 0.086 0.000 1.127 111 G CA 1.331 46.465 45.100 0.056 0.000 0.766 111 G HN 1.251 nan 8.290 nan 0.000 0.552 112 G N -0.083 108.797 108.800 0.134 0.000 2.408 112 G HA2 -0.256 3.706 3.960 0.003 0.000 0.217 112 G HA3 -0.256 3.706 3.960 0.003 0.000 0.217 112 G C 1.922 176.996 174.900 0.290 0.000 1.150 112 G CA 1.243 46.493 45.100 0.251 0.000 0.776 112 G HN 0.480 nan 8.290 nan 0.000 0.542 113 C N 0.135 119.540 119.300 0.174 0.000 2.440 113 C HA 0.153 4.615 4.460 0.003 0.000 0.278 113 C C 2.735 177.803 174.990 0.129 0.000 1.295 113 C CA 0.729 59.822 59.018 0.124 0.000 1.738 113 C CB -1.131 26.662 27.740 0.088 0.000 1.987 113 C HN 0.462 nan 8.230 nan 0.000 0.492 114 L N 0.603 121.898 121.223 0.120 0.000 1.978 114 L HA -0.159 4.183 4.340 0.003 0.000 0.218 114 L C 2.563 179.550 176.870 0.196 0.000 1.075 114 L CA 2.490 57.419 54.840 0.148 0.000 0.767 114 L CB -0.606 41.525 42.059 0.120 0.000 0.890 114 L HN 0.280 nan 8.230 nan 0.000 0.434 115 V N 0.421 120.446 119.914 0.186 0.000 2.252 115 V HA -0.364 3.757 4.120 0.003 0.000 0.249 115 V C 2.873 179.119 176.094 0.253 0.000 1.056 115 V CA 1.963 64.387 62.300 0.206 0.000 1.022 115 V CB -1.300 30.648 31.823 0.207 0.000 0.641 115 V HN 0.671 nan 8.190 nan 0.000 0.445 116 A N -0.337 122.650 122.820 0.279 0.000 1.883 116 A HA -0.186 4.135 4.320 0.003 0.000 0.217 116 A C 2.187 179.826 177.584 0.092 0.000 1.186 116 A CA 1.989 54.105 52.037 0.133 0.000 0.624 116 A CB -0.617 18.360 19.000 -0.037 0.000 0.822 116 A HN 0.527 nan 8.150 nan 0.000 0.444 117 L N 0.082 121.375 121.223 0.117 0.000 2.275 117 L HA -0.119 4.222 4.340 0.003 0.000 0.215 117 L C 2.691 179.677 176.870 0.194 0.000 1.119 117 L CA 1.550 56.468 54.840 0.129 0.000 0.790 117 L CB -0.682 41.460 42.059 0.138 0.000 0.919 117 L HN 0.669 nan 8.230 nan 0.000 0.443 118 T N -4.185 110.487 114.554 0.197 0.000 3.085 118 T HA 0.015 4.366 4.350 0.003 0.000 0.263 118 T C 0.937 175.694 174.700 0.096 0.000 1.127 118 T CA -0.240 61.996 62.100 0.226 0.000 1.103 118 T CB -0.700 68.236 68.868 0.113 0.000 0.921 118 T HN 0.157 nan 8.240 nan 0.000 0.510 119 C N 2.424 121.756 119.300 0.053 0.000 2.563 119 C HA 0.270 4.731 4.460 0.003 0.000 0.358 119 C C 1.800 176.740 174.990 -0.084 0.000 1.336 119 C CA -0.623 58.375 59.018 -0.033 0.000 2.454 119 C CB 0.694 28.422 27.740 -0.019 0.000 2.448 119 C HN 0.497 nan 8.230 nan 0.000 0.670 120 D N -1.065 119.205 120.400 -0.218 0.000 2.289 120 D HA 0.059 4.701 4.640 0.003 0.000 0.207 120 D C -0.279 175.905 176.300 -0.193 0.000 0.966 120 D CA 1.470 55.264 54.000 -0.344 0.000 0.868 120 D CB 0.160 40.441 40.800 -0.864 0.000 0.943 120 D HN 0.624 nan 8.370 nan 0.000 0.514 121 Y N -0.355 119.757 120.300 -0.313 0.000 2.521 121 Y HA 0.345 4.896 4.550 0.002 0.000 0.332 121 Y C -1.158 174.681 175.900 -0.101 0.000 1.121 121 Y CA -0.986 57.025 58.100 -0.150 0.000 1.037 121 Y CB 1.406 39.765 38.460 -0.169 0.000 1.330 121 Y HN -0.412 nan 8.280 nan 0.000 0.452 122 R N 5.701 125.943 120.500 -0.430 0.000 2.502 122 R HA 0.670 5.012 4.340 0.003 0.000 0.300 122 R C -1.693 174.407 176.300 -0.333 0.000 0.984 122 R CA -0.621 55.307 56.100 -0.286 0.000 0.882 122 R CB 1.691 31.851 30.300 -0.234 0.000 1.180 122 R HN 0.558 nan 8.270 nan 0.000 0.444 123 I N 3.874 124.349 120.570 -0.160 0.000 2.406 123 I HA 0.325 4.497 4.170 0.003 0.000 0.290 123 I C -0.992 175.081 176.117 -0.073 0.000 0.999 123 I CA -1.011 60.240 61.300 -0.082 0.000 1.124 123 I CB 1.806 39.829 38.000 0.038 0.000 1.289 123 I HN 0.277 nan 8.210 nan 0.000 0.441 124 L N 6.536 127.729 121.223 -0.050 0.000 2.313 124 L HA 0.758 5.100 4.340 0.003 0.000 0.283 124 L C 0.077 176.977 176.870 0.050 0.000 1.013 124 L CA -0.301 54.530 54.840 -0.015 0.000 0.816 124 L CB 1.441 43.488 42.059 -0.019 0.000 1.236 124 L HN 0.695 nan 8.230 nan 0.000 0.419 125 A N 2.946 125.839 122.820 0.122 0.000 2.477 125 A HA 0.197 4.519 4.320 0.003 0.000 0.246 125 A C -0.002 177.637 177.584 0.092 0.000 1.078 125 A CA -0.223 51.903 52.037 0.148 0.000 0.770 125 A CB -0.117 19.053 19.000 0.282 0.000 1.011 125 A HN 0.744 nan 8.150 nan 0.000 0.494 126 D N 1.995 122.398 120.400 0.005 0.000 2.551 126 D HA 0.070 4.712 4.640 0.003 0.000 0.223 126 D C -0.459 175.751 176.300 -0.151 0.000 1.144 126 D CA 0.355 54.328 54.000 -0.045 0.000 1.025 126 D CB -0.364 40.420 40.800 -0.027 0.000 1.085 126 D HN 0.482 nan 8.370 nan 0.000 0.506 127 N N 2.545 121.070 118.700 -0.292 0.000 2.314 127 N HA 0.258 5.000 4.740 0.003 0.000 0.294 127 N C -2.174 173.166 175.510 -0.284 0.000 1.029 127 N CA -1.908 50.855 53.050 -0.479 0.000 0.845 127 N CB 2.501 40.242 38.487 -1.245 0.000 1.321 127 N HN -0.039 nan 8.380 nan 0.000 0.481 128 P HA -0.001 nan 4.420 nan 0.000 0.230 128 P C 0.554 177.850 177.300 -0.006 0.000 1.158 128 P CA 0.886 63.953 63.100 -0.055 0.000 0.769 128 P CB 0.423 32.101 31.700 -0.037 0.000 0.807 129 R N -1.667 118.825 120.500 -0.013 0.000 2.275 129 R HA 0.023 4.365 4.340 0.003 0.000 0.199 129 R C 0.309 176.804 176.300 0.325 0.000 0.989 129 R CA 0.391 56.568 56.100 0.128 0.000 1.016 129 R CB -0.189 30.206 30.300 0.159 0.000 0.918 129 R HN 0.187 nan 8.270 nan 0.000 0.473 130 Y N 0.527 120.851 120.300 0.041 0.000 2.724 130 Y HA 0.162 4.715 4.550 0.004 0.000 0.332 130 Y C 0.143 176.069 175.900 0.043 0.000 1.276 130 Y CA -1.840 56.287 58.100 0.045 0.000 1.597 130 Y CB -0.452 38.029 38.460 0.035 0.000 1.584 130 Y HN -0.026 nan 8.280 nan 0.000 0.478 131 C N 3.300 122.717 119.300 0.195 0.000 2.370 131 C HA 0.659 5.121 4.460 0.003 0.000 0.354 131 C C 0.613 175.674 174.990 0.119 0.000 1.218 131 C CA -1.130 57.971 59.018 0.138 0.000 2.154 131 C CB 0.806 28.606 27.740 0.099 0.000 2.391 131 C HN 0.729 nan 8.230 nan 0.000 0.540 132 I N 1.987 122.639 120.570 0.138 0.000 2.582 132 I HA 0.808 4.979 4.170 0.003 0.000 0.292 132 I C -0.027 176.206 176.117 0.194 0.000 1.066 132 I CA 0.535 61.910 61.300 0.126 0.000 1.053 132 I CB 1.664 39.710 38.000 0.077 0.000 1.241 132 I HN 0.873 nan 8.210 nan 0.000 0.421 133 G N 6.224 115.107 108.800 0.138 0.000 2.313 133 G HA2 0.258 4.219 3.960 0.003 0.000 0.296 133 G HA3 0.258 4.219 3.960 0.003 0.000 0.296 133 G C -1.987 172.955 174.900 0.069 0.000 1.356 133 G CA -0.921 44.268 45.100 0.147 0.000 0.833 133 G HN 0.552 nan 8.290 nan 0.000 0.552 134 L N 2.195 123.446 121.223 0.047 0.000 2.314 134 L HA 0.284 4.626 4.340 0.003 0.000 0.275 134 L C 0.565 177.420 176.870 -0.025 0.000 1.068 134 L CA -0.867 53.974 54.840 0.003 0.000 0.894 134 L CB 0.782 42.831 42.059 -0.016 0.000 1.275 134 L HN 0.658 nan 8.230 nan 0.000 0.432 135 N N 0.720 119.406 118.700 -0.023 0.000 2.295 135 N HA -0.043 4.698 4.740 0.003 0.000 0.221 135 N C 0.774 176.262 175.510 -0.036 0.000 1.129 135 N CA -0.214 52.815 53.050 -0.035 0.000 0.836 135 N CB 0.355 38.828 38.487 -0.024 0.000 1.040 135 N HN 0.375 nan 8.380 nan 0.000 0.494 136 E N 0.465 120.640 120.200 -0.041 0.000 2.114 136 E HA -0.207 4.145 4.350 0.003 0.000 0.199 136 E C 1.657 178.236 176.600 -0.035 0.000 1.008 136 E CA 2.601 58.975 56.400 -0.043 0.000 0.810 136 E CB -0.431 29.234 29.700 -0.058 0.000 0.739 136 E HN 0.685 nan 8.360 nan 0.000 0.456 137 T N -1.048 113.484 114.554 -0.036 0.000 2.977 137 T HA -0.140 4.211 4.350 0.003 0.000 0.271 137 T C 1.583 176.271 174.700 -0.019 0.000 1.105 137 T CA 0.650 62.736 62.100 -0.023 0.000 1.116 137 T CB -0.074 68.778 68.868 -0.028 0.000 0.878 137 T HN -0.005 nan 8.240 nan 0.000 0.509 138 Q N 0.740 120.526 119.800 -0.025 0.000 2.234 138 Q HA 0.121 4.463 4.340 0.003 0.000 0.206 138 Q C 2.022 178.012 176.000 -0.015 0.000 0.980 138 Q CA 0.927 56.721 55.803 -0.014 0.000 0.869 138 Q CB -0.324 28.411 28.738 -0.005 0.000 0.912 138 Q HN 0.551 nan 8.270 nan 0.000 0.436 139 L N -0.958 120.239 121.223 -0.043 0.000 2.640 139 L HA 0.175 4.517 4.340 0.003 0.000 0.230 139 L C 0.831 177.677 176.870 -0.039 0.000 1.123 139 L CA 0.308 55.106 54.840 -0.070 0.000 0.900 139 L CB 0.248 42.211 42.059 -0.159 0.000 1.146 139 L HN 0.327 nan 8.230 nan 0.000 0.484 140 G N 0.473 109.267 108.800 -0.010 0.000 2.136 140 G HA2 -0.228 3.734 3.960 0.003 0.000 0.242 140 G HA3 -0.228 3.734 3.960 0.003 0.000 0.242 140 G C 0.072 175.026 174.900 0.090 0.000 0.989 140 G CA 0.011 45.119 45.100 0.013 0.000 0.682 140 G HN 0.140 nan 8.290 nan 0.000 0.522 141 I N 0.725 121.353 120.570 0.098 0.000 2.982 141 I HA 0.764 4.935 4.170 0.003 0.000 0.312 141 I C 0.815 176.956 176.117 0.041 0.000 1.041 141 I CA -2.296 59.127 61.300 0.204 0.000 1.053 141 I CB 1.515 39.581 38.000 0.110 0.000 1.248 141 I HN 0.335 nan 8.210 nan 0.000 0.471 142 I N -0.225 120.271 120.570 -0.123 0.000 2.785 142 I HA 0.871 5.042 4.170 0.003 0.000 0.302 142 I C 0.014 175.983 176.117 -0.246 0.000 1.069 142 I CA -1.031 60.144 61.300 -0.208 0.000 1.045 142 I CB 2.004 39.828 38.000 -0.293 0.000 1.236 142 I HN 0.540 nan 8.210 nan 0.000 0.429 143 A N 4.657 127.342 122.820 -0.225 0.000 2.462 143 A HA 0.594 4.916 4.320 0.003 0.000 0.243 143 A C -2.237 175.103 177.584 -0.406 0.000 1.076 143 A CA -1.071 50.788 52.037 -0.297 0.000 0.773 143 A CB -0.739 18.099 19.000 -0.269 0.000 1.010 143 A HN 0.674 nan 8.150 nan 0.000 0.493 144 P HA 0.114 nan 4.420 nan 0.000 0.272 144 P C 0.672 177.491 177.300 -0.803 0.000 1.230 144 P CA -0.283 62.370 63.100 -0.745 0.000 0.788 144 P CB 0.226 31.212 31.700 -1.190 0.000 0.949 145 F N 0.910 120.570 119.950 -0.483 0.000 2.161 145 F HA -0.146 4.382 4.527 0.003 0.000 0.300 145 F C 2.028 177.650 175.800 -0.297 0.000 1.089 145 F CA 0.691 58.518 58.000 -0.288 0.000 1.282 145 F CB -1.723 37.212 39.000 -0.109 0.000 1.010 145 F HN 0.365 nan 8.300 nan 0.000 0.485 146 W N 0.480 121.168 121.300 -1.021 0.000 2.467 146 W HA 0.023 4.684 4.660 0.003 0.000 0.275 146 W C 1.660 177.693 176.519 -0.809 0.000 1.239 146 W CA 0.369 57.142 57.345 -0.953 0.000 1.266 146 W CB -1.291 27.243 29.460 -1.543 0.000 1.112 146 W HN 0.218 nan 8.180 nan 0.000 0.576 147 L N 2.164 122.804 121.223 -0.970 0.000 2.095 147 L HA -0.059 4.283 4.340 0.003 0.000 0.204 147 L C 2.725 179.403 176.870 -0.319 0.000 1.080 147 L CA 1.878 56.340 54.840 -0.629 0.000 0.759 147 L CB -0.968 40.609 42.059 -0.804 0.000 0.914 147 L HN -0.227 nan 8.230 nan 0.000 0.439 148 K N -0.105 120.108 120.400 -0.313 0.000 2.032 148 K HA -0.223 4.098 4.320 0.003 0.000 0.209 148 K C 1.595 178.158 176.600 -0.062 0.000 1.048 148 K CA 2.057 58.252 56.287 -0.153 0.000 0.927 148 K CB -0.419 32.003 32.500 -0.129 0.000 0.712 148 K HN 0.365 nan 8.250 nan 0.000 0.441 149 D N 0.154 120.539 120.400 -0.025 0.000 2.144 149 D HA -0.097 4.544 4.640 0.003 0.000 0.199 149 D C 1.785 178.138 176.300 0.088 0.000 0.984 149 D CA 1.457 55.502 54.000 0.074 0.000 0.834 149 D CB -0.373 40.521 40.800 0.156 0.000 0.955 149 D HN 0.311 nan 8.370 nan 0.000 0.465 150 T N 1.174 115.761 114.554 0.056 0.000 2.746 150 T HA -0.146 4.205 4.350 0.003 0.000 0.267 150 T C 1.932 176.690 174.700 0.096 0.000 1.039 150 T CA 0.562 62.721 62.100 0.097 0.000 1.142 150 T CB -0.309 68.630 68.868 0.119 0.000 0.866 150 T HN 0.043 nan 8.240 nan 0.000 0.444 151 L N 1.265 122.511 121.223 0.037 0.000 2.017 151 L HA 0.003 4.345 4.340 0.003 0.000 0.208 151 L C 2.478 179.370 176.870 0.037 0.000 1.073 151 L CA 1.889 56.748 54.840 0.031 0.000 0.745 151 L CB -0.617 41.441 42.059 -0.001 0.000 0.894 151 L HN 0.257 nan 8.230 nan 0.000 0.432 152 E N -0.772 119.448 120.200 0.033 0.000 2.118 152 E HA -0.257 4.095 4.350 0.003 0.000 0.195 152 E C 1.667 178.317 176.600 0.084 0.000 0.992 152 E CA 1.325 57.753 56.400 0.047 0.000 0.804 152 E CB -0.036 29.698 29.700 0.057 0.000 0.741 152 E HN 0.511 nan 8.360 nan 0.000 0.458 153 N N -0.528 118.240 118.700 0.114 0.000 2.453 153 N HA -0.068 4.674 4.740 0.003 0.000 0.183 153 N C 1.153 176.735 175.510 0.120 0.000 1.041 153 N CA 1.282 54.417 53.050 0.142 0.000 0.900 153 N CB 0.005 38.623 38.487 0.218 0.000 0.961 153 N HN 0.173 nan 8.380 nan 0.000 0.443 154 T N -0.114 114.495 114.554 0.093 0.000 3.021 154 T HA 0.178 4.530 4.350 0.003 0.000 0.245 154 T C 1.672 176.387 174.700 0.025 0.000 1.028 154 T CA 0.352 62.489 62.100 0.063 0.000 1.139 154 T CB 0.383 69.283 68.868 0.053 0.000 0.884 154 T HN 0.365 nan 8.240 nan 0.000 0.457 155 I N -1.681 118.898 120.570 0.015 0.000 4.338 155 I HA 0.623 4.795 4.170 0.003 0.000 0.329 155 I C 0.689 176.813 176.117 0.011 0.000 1.378 155 I CA -0.465 60.827 61.300 -0.013 0.000 1.170 155 I CB 0.250 38.215 38.000 -0.058 0.000 1.206 155 I HN 0.262 nan 8.210 nan 0.000 0.432 156 G N 1.804 110.628 108.800 0.039 0.000 2.746 156 G HA2 -0.311 3.651 3.960 0.003 0.000 0.685 156 G HA3 -0.311 3.651 3.960 0.003 0.000 0.685 156 G C 0.116 175.062 174.900 0.077 0.000 1.350 156 G CA 0.428 45.569 45.100 0.068 0.000 0.837 156 G HN 0.604 nan 8.290 nan 0.000 0.564 157 H N 0.398 119.485 119.070 0.029 0.000 2.293 157 H HA -0.008 4.550 4.556 0.002 0.000 0.300 157 H C 2.686 178.030 175.328 0.027 0.000 1.082 157 H CA 2.358 58.423 56.048 0.028 0.000 1.308 157 H CB 0.074 29.851 29.762 0.026 0.000 1.375 157 H HN 0.473 nan 8.280 nan 0.000 0.495 158 R N 0.724 121.322 120.500 0.163 0.000 2.073 158 R HA -0.091 4.251 4.340 0.003 0.000 0.234 158 R C 2.310 178.628 176.300 0.030 0.000 1.134 158 R CA 1.428 57.595 56.100 0.112 0.000 0.952 158 R CB -0.848 29.517 30.300 0.108 0.000 0.850 158 R HN 0.471 nan 8.270 nan 0.000 0.433 159 A N 0.563 123.401 122.820 0.029 0.000 1.933 159 A HA -0.044 4.278 4.320 0.003 0.000 0.218 159 A C 2.370 179.969 177.584 0.025 0.000 1.175 159 A CA 1.742 53.798 52.037 0.032 0.000 0.628 159 A CB -0.623 18.383 19.000 0.009 0.000 0.814 159 A HN 0.486 nan 8.150 nan 0.000 0.444 160 A N -0.488 122.315 122.820 -0.029 0.000 1.930 160 A HA -0.156 4.165 4.320 0.003 0.000 0.217 160 A C 1.971 179.501 177.584 -0.091 0.000 1.175 160 A CA 1.708 53.713 52.037 -0.053 0.000 0.627 160 A CB -0.491 18.452 19.000 -0.095 0.000 0.815 160 A HN 0.648 nan 8.150 nan 0.000 0.443 161 E N -0.478 119.626 120.200 -0.159 0.000 2.058 161 E HA -0.251 4.100 4.350 0.003 0.000 0.194 161 E C 2.311 178.883 176.600 -0.046 0.000 0.997 161 E CA 1.464 57.783 56.400 -0.136 0.000 0.801 161 E CB -0.120 29.505 29.700 -0.126 0.000 0.746 161 E HN 0.618 nan 8.360 nan 0.000 0.450 162 R N -0.007 120.490 120.500 -0.006 0.000 2.066 162 R HA -0.104 4.237 4.340 0.003 0.000 0.232 162 R C 2.229 178.543 176.300 0.023 0.000 1.131 162 R CA 1.342 57.454 56.100 0.019 0.000 0.955 162 R CB -0.295 30.035 30.300 0.049 0.000 0.851 162 R HN 0.164 nan 8.270 nan 0.000 0.432 163 A N 1.012 123.873 122.820 0.070 0.000 1.902 163 A HA -0.116 4.206 4.320 0.003 0.000 0.217 163 A C 2.186 179.771 177.584 0.003 0.000 1.181 163 A CA 1.248 53.336 52.037 0.086 0.000 0.623 163 A CB -0.485 18.675 19.000 0.268 0.000 0.818 163 A HN 0.362 nan 8.150 nan 0.000 0.443 164 L N -1.189 120.027 121.223 -0.011 0.000 2.072 164 L HA -0.189 4.153 4.340 0.003 0.000 0.205 164 L C 2.910 179.751 176.870 -0.047 0.000 1.079 164 L CA 1.333 56.148 54.840 -0.041 0.000 0.752 164 L CB -0.533 41.487 42.059 -0.063 0.000 0.906 164 L HN 0.449 nan 8.230 nan 0.000 0.436 165 Q N -0.078 119.698 119.800 -0.040 0.000 2.050 165 Q HA -0.180 4.161 4.340 0.003 0.000 0.202 165 Q C 2.200 178.178 176.000 -0.036 0.000 0.980 165 Q CA 1.356 57.138 55.803 -0.035 0.000 0.840 165 Q CB -0.100 28.623 28.738 -0.025 0.000 0.898 165 Q HN 0.497 nan 8.270 nan 0.000 0.424 166 L N -0.528 120.670 121.223 -0.041 0.000 2.552 166 L HA 0.084 4.425 4.340 0.003 0.000 0.227 166 L C 0.947 177.773 176.870 -0.072 0.000 1.146 166 L CA 0.260 55.068 54.840 -0.054 0.000 0.858 166 L CB -0.306 41.716 42.059 -0.063 0.000 0.969 166 L HN 0.399 nan 8.230 nan 0.000 0.451 167 G N 1.449 110.206 108.800 -0.072 0.000 2.338 167 G HA2 -0.285 3.677 3.960 0.003 0.000 0.296 167 G HA3 -0.285 3.677 3.960 0.003 0.000 0.296 167 G C 0.092 174.920 174.900 -0.119 0.000 1.040 167 G CA -0.073 44.982 45.100 -0.075 0.000 1.004 167 G HN 0.250 nan 8.290 nan 0.000 0.509 168 L N -0.640 120.461 121.223 -0.202 0.000 2.380 168 L HA 0.476 4.817 4.340 0.003 0.000 0.273 168 L C 0.968 177.597 176.870 -0.401 0.000 1.138 168 L CA -0.487 54.122 54.840 -0.385 0.000 0.832 168 L CB 0.953 42.575 42.059 -0.728 0.000 1.124 168 L HN 0.108 nan 8.230 nan 0.000 0.454 169 L N 3.723 124.751 121.223 -0.326 0.000 2.280 169 L HA 0.405 4.747 4.340 0.003 0.000 0.287 169 L C -0.725 176.012 176.870 -0.221 0.000 1.023 169 L CA -0.373 54.358 54.840 -0.182 0.000 0.819 169 L CB 0.937 42.968 42.059 -0.047 0.000 1.212 169 L HN 0.349 nan 8.230 nan 0.000 0.420 170 F N 4.165 124.125 119.950 0.017 0.000 2.424 170 F HA 0.370 4.898 4.527 0.002 0.000 0.356 170 F C -1.815 173.997 175.800 0.021 0.000 1.110 170 F CA -2.173 55.835 58.000 0.014 0.000 1.161 170 F CB 0.396 39.398 39.000 0.005 0.000 1.115 170 F HN 0.265 nan 8.300 nan 0.000 0.507 171 P HA 0.106 nan 4.420 nan 0.000 0.273 171 P C -2.078 175.291 177.300 0.115 0.000 1.250 171 P CA -1.123 62.049 63.100 0.119 0.000 0.793 171 P CB 0.319 32.064 31.700 0.076 0.000 1.011 172 P HA -0.251 nan 4.420 nan 0.000 0.215 172 P C 1.282 178.602 177.300 0.033 0.000 1.157 172 P CA 2.309 65.439 63.100 0.050 0.000 0.874 172 P CB -0.496 31.223 31.700 0.031 0.000 0.790 173 A N -0.461 122.378 122.820 0.032 0.000 1.902 173 A HA -0.220 4.102 4.320 0.003 0.000 0.217 173 A C 2.081 179.679 177.584 0.024 0.000 1.181 173 A CA 1.831 53.880 52.037 0.021 0.000 0.623 173 A CB -1.223 17.790 19.000 0.021 0.000 0.818 173 A HN 0.130 nan 8.150 nan 0.000 0.443 174 E N 0.092 120.331 120.200 0.065 0.000 2.150 174 E HA 0.045 4.396 4.350 0.003 0.000 0.193 174 E C 2.167 178.753 176.600 -0.024 0.000 0.985 174 E CA 1.133 57.588 56.400 0.092 0.000 0.814 174 E CB -0.423 29.425 29.700 0.248 0.000 0.752 174 E HN 0.578 nan 8.360 nan 0.000 0.466 175 A N 0.594 123.411 122.820 -0.004 0.000 1.902 175 A HA -0.137 4.184 4.320 0.003 0.000 0.217 175 A C 2.130 179.608 177.584 -0.177 0.000 1.181 175 A CA 1.127 53.078 52.037 -0.144 0.000 0.623 175 A CB -0.566 18.433 19.000 -0.002 0.000 0.818 175 A HN 0.268 nan 8.150 nan 0.000 0.443 176 L N -0.674 120.492 121.223 -0.094 0.000 2.056 176 L HA -0.146 4.196 4.340 0.003 0.000 0.207 176 L C 2.508 179.323 176.870 -0.092 0.000 1.078 176 L CA 2.553 57.342 54.840 -0.084 0.000 0.749 176 L CB -0.623 41.410 42.059 -0.045 0.000 0.901 176 L HN 0.463 nan 8.230 nan 0.000 0.433 177 Q N -0.968 118.783 119.800 -0.082 0.000 2.084 177 Q HA -0.180 4.162 4.340 0.003 0.000 0.202 177 Q C 2.209 178.141 176.000 -0.114 0.000 0.978 177 Q CA 2.281 58.041 55.803 -0.072 0.000 0.844 177 Q CB -0.638 28.077 28.738 -0.038 0.000 0.898 177 Q HN 0.388 nan 8.270 nan 0.000 0.426 178 V N -0.945 118.841 119.914 -0.213 0.000 2.970 178 V HA 0.085 4.207 4.120 0.003 0.000 0.260 178 V C 1.141 177.101 176.094 -0.223 0.000 1.100 178 V CA 1.596 63.731 62.300 -0.274 0.000 1.122 178 V CB -0.304 31.169 31.823 -0.583 0.000 0.721 178 V HN 0.692 nan 8.190 nan 0.000 0.483 179 G N -0.217 108.465 108.800 -0.197 0.000 2.141 179 G HA2 -0.269 3.692 3.960 0.003 0.000 0.231 179 G HA3 -0.269 3.692 3.960 0.003 0.000 0.231 179 G C 0.756 175.569 174.900 -0.144 0.000 0.984 179 G CA 0.368 45.388 45.100 -0.135 0.000 0.660 179 G HN 0.505 nan 8.290 nan 0.000 0.525 180 I N 0.463 120.907 120.570 -0.210 0.000 2.676 180 I HA 0.204 4.376 4.170 0.003 0.000 0.259 180 I C 1.323 177.363 176.117 -0.129 0.000 1.194 180 I CA 1.396 62.600 61.300 -0.161 0.000 1.473 180 I CB 0.156 38.040 38.000 -0.194 0.000 1.096 180 I HN 0.356 nan 8.210 nan 0.000 0.443 181 V N -3.167 116.658 119.914 -0.148 0.000 3.074 181 V HA 0.459 4.581 4.120 0.003 0.000 0.314 181 V C -0.030 175.947 176.094 -0.195 0.000 1.117 181 V CA -0.726 61.472 62.300 -0.170 0.000 1.014 181 V CB 1.685 33.421 31.823 -0.146 0.000 1.057 181 V HN -0.042 nan 8.190 nan 0.000 0.438 182 D N 0.128 120.341 120.400 -0.311 0.000 2.355 182 D HA 0.195 4.836 4.640 0.003 0.000 0.206 182 D C 0.382 176.562 176.300 -0.200 0.000 1.010 182 D CA 0.799 54.593 54.000 -0.343 0.000 0.875 182 D CB 0.826 41.109 40.800 -0.862 0.000 0.966 182 D HN 0.700 nan 8.370 nan 0.000 0.512 183 Q N 0.059 119.756 119.800 -0.173 0.000 2.391 183 Q HA 0.469 4.810 4.340 0.003 0.000 0.279 183 Q C -1.556 174.423 176.000 -0.035 0.000 1.028 183 Q CA -0.569 55.210 55.803 -0.040 0.000 0.836 183 Q CB 3.656 32.428 28.738 0.057 0.000 1.414 183 Q HN -0.195 nan 8.270 nan 0.000 0.397 184 V N 2.119 122.030 119.914 -0.005 0.000 2.487 184 V HA 0.648 4.769 4.120 0.003 0.000 0.298 184 V C -0.429 175.676 176.094 0.019 0.000 1.028 184 V CA -0.606 61.696 62.300 0.004 0.000 0.860 184 V CB 1.701 33.524 31.823 -0.000 0.000 0.991 184 V HN 0.595 nan 8.190 nan 0.000 0.427 185 V N 3.306 123.236 119.914 0.026 0.000 3.078 185 V HA 0.780 4.902 4.120 0.003 0.000 0.311 185 V C -2.916 173.193 176.094 0.025 0.000 1.138 185 V CA -3.062 59.256 62.300 0.030 0.000 1.007 185 V CB 2.141 33.989 31.823 0.042 0.000 1.045 185 V HN 0.612 nan 8.190 nan 0.000 0.432 186 P HA 0.096 nan 4.420 nan 0.000 0.265 186 P C 0.829 178.144 177.300 0.024 0.000 1.187 186 P CA 0.394 63.501 63.100 0.012 0.000 0.766 186 P CB 0.393 32.100 31.700 0.012 0.000 0.820 187 E N 3.517 123.727 120.200 0.018 0.000 2.160 187 E HA -0.249 4.103 4.350 0.003 0.000 0.195 187 E C 0.967 177.603 176.600 0.061 0.000 0.991 187 E CA 1.082 57.514 56.400 0.053 0.000 0.810 187 E CB -0.436 29.283 29.700 0.032 0.000 0.742 187 E HN 0.527 nan 8.360 nan 0.000 0.466 188 E N 1.110 121.333 120.200 0.039 0.000 2.511 188 E HA -0.143 4.209 4.350 0.003 0.000 0.196 188 E C 1.188 177.811 176.600 0.038 0.000 1.066 188 E CA 0.551 56.974 56.400 0.039 0.000 0.871 188 E CB 0.005 29.721 29.700 0.028 0.000 0.863 188 E HN 0.522 nan 8.360 nan 0.000 0.520 189 Q N 0.254 120.078 119.800 0.040 0.000 2.217 189 Q HA 0.159 4.501 4.340 0.003 0.000 0.217 189 Q C 1.843 177.872 176.000 0.048 0.000 0.844 189 Q CA -0.049 55.778 55.803 0.040 0.000 0.957 189 Q CB 0.987 29.746 28.738 0.036 0.000 1.127 189 Q HN 0.099 nan 8.270 nan 0.000 0.503 190 V N 0.992 120.940 119.914 0.056 0.000 2.343 190 V HA -0.270 3.851 4.120 0.003 0.000 0.247 190 V C 1.965 178.091 176.094 0.054 0.000 1.051 190 V CA 1.855 64.192 62.300 0.061 0.000 1.036 190 V CB 0.101 31.970 31.823 0.076 0.000 0.654 190 V HN 0.361 nan 8.190 nan 0.000 0.451 191 Q N 0.286 120.114 119.800 0.048 0.000 2.083 191 Q HA -0.101 4.241 4.340 0.003 0.000 0.198 191 Q C 2.540 178.563 176.000 0.039 0.000 0.969 191 Q CA 1.991 57.817 55.803 0.038 0.000 0.838 191 Q CB -0.754 28.003 28.738 0.031 0.000 0.900 191 Q HN 0.855 nan 8.270 nan 0.000 0.436 192 S N -0.030 115.693 115.700 0.039 0.000 2.383 192 S HA -0.093 4.379 4.470 0.003 0.000 0.227 192 S C 2.070 176.697 174.600 0.044 0.000 1.026 192 S CA 1.522 59.745 58.200 0.037 0.000 0.981 192 S CB -0.649 62.571 63.200 0.033 0.000 0.818 192 S HN 0.245 nan 8.310 nan 0.000 0.472 193 T N 2.727 117.312 114.554 0.053 0.000 2.746 193 T HA 0.081 4.433 4.350 0.003 0.000 0.267 193 T C 2.210 176.958 174.700 0.080 0.000 1.039 193 T CA 1.353 63.493 62.100 0.068 0.000 1.142 193 T CB -0.768 68.147 68.868 0.077 0.000 0.866 193 T HN 0.626 nan 8.240 nan 0.000 0.444 194 A N 1.181 124.046 122.820 0.075 0.000 1.933 194 A HA -0.004 4.318 4.320 0.003 0.000 0.218 194 A C 2.232 179.851 177.584 0.058 0.000 1.175 194 A CA 1.223 53.306 52.037 0.077 0.000 0.628 194 A CB -0.762 18.273 19.000 0.058 0.000 0.814 194 A HN 0.412 nan 8.150 nan 0.000 0.444 195 L N -0.205 121.046 121.223 0.047 0.000 2.017 195 L HA -0.095 4.246 4.340 0.003 0.000 0.208 195 L C 2.532 179.428 176.870 0.044 0.000 1.073 195 L CA 2.519 57.384 54.840 0.042 0.000 0.745 195 L CB -0.650 41.431 42.059 0.036 0.000 0.894 195 L HN 0.276 nan 8.230 nan 0.000 0.432 196 S N -0.310 115.416 115.700 0.044 0.000 2.370 196 S HA -0.176 4.295 4.470 0.003 0.000 0.226 196 S C 2.058 176.682 174.600 0.040 0.000 1.033 196 S CA 1.214 59.437 58.200 0.038 0.000 1.011 196 S CB -0.578 62.644 63.200 0.036 0.000 0.852 196 S HN 0.683 nan 8.310 nan 0.000 0.457 197 A N 0.966 123.816 122.820 0.049 0.000 1.898 197 A HA 0.051 4.373 4.320 0.003 0.000 0.216 197 A C 2.091 179.736 177.584 0.100 0.000 1.181 197 A CA 1.051 53.103 52.037 0.025 0.000 0.620 197 A CB -0.618 18.392 19.000 0.016 0.000 0.819 197 A HN 0.499 nan 8.150 nan 0.000 0.442 198 I N -0.429 120.192 120.570 0.085 0.000 2.493 198 I HA -0.205 3.967 4.170 0.003 0.000 0.254 198 I C 2.623 178.836 176.117 0.160 0.000 1.160 198 I CA 0.972 62.338 61.300 0.110 0.000 1.445 198 I CB -0.090 37.928 38.000 0.029 0.000 1.086 198 I HN 0.350 nan 8.210 nan 0.000 0.433 199 A N 0.167 123.046 122.820 0.097 0.000 1.948 199 A HA -0.272 4.050 4.320 0.003 0.000 0.220 199 A C 2.167 179.787 177.584 0.059 0.000 1.177 199 A CA 1.560 53.638 52.037 0.068 0.000 0.636 199 A CB -0.503 18.518 19.000 0.036 0.000 0.815 199 A HN 0.508 nan 8.150 nan 0.000 0.449 200 Q N -1.195 118.635 119.800 0.050 0.000 2.084 200 Q HA -0.229 4.112 4.340 0.003 0.000 0.202 200 Q C 1.904 177.843 176.000 -0.101 0.000 0.978 200 Q CA 1.680 57.441 55.803 -0.069 0.000 0.844 200 Q CB -0.461 28.170 28.738 -0.178 0.000 0.898 200 Q HN 0.934 nan 8.270 nan 0.000 0.426 201 W N 0.261 121.512 121.300 -0.082 0.000 2.418 201 W HA -0.007 4.654 4.660 0.002 0.000 0.292 201 W C 2.208 178.704 176.519 -0.039 0.000 1.213 201 W CA 0.490 57.798 57.345 -0.062 0.000 1.283 201 W CB -0.341 29.083 29.460 -0.060 0.000 1.119 201 W HN 0.074 nan 8.180 nan 0.000 0.542 202 M N -0.058 119.656 119.600 0.190 0.000 2.358 202 M HA -0.041 4.441 4.480 0.003 0.000 0.264 202 M C 1.946 178.274 176.300 0.048 0.000 1.064 202 M CA 1.501 56.862 55.300 0.103 0.000 1.093 202 M CB -1.729 30.918 32.600 0.078 0.000 1.401 202 M HN 0.104 nan 8.290 nan 0.000 0.440 203 A N 0.126 122.957 122.820 0.019 0.000 2.208 203 A HA 0.122 4.444 4.320 0.003 0.000 0.209 203 A C 0.944 178.512 177.584 -0.027 0.000 1.161 203 A CA 0.055 52.085 52.037 -0.012 0.000 0.782 203 A CB -0.248 18.733 19.000 -0.031 0.000 0.816 203 A HN 0.248 nan 8.150 nan 0.000 0.477 204 I N 0.919 121.473 120.570 -0.027 0.000 2.496 204 I HA 0.207 4.378 4.170 0.003 0.000 0.285 204 I C -2.386 173.728 176.117 -0.006 0.000 1.080 204 I CA -2.975 58.302 61.300 -0.039 0.000 1.404 204 I CB -0.141 37.823 38.000 -0.059 0.000 1.403 204 I HN -0.045 nan 8.210 nan 0.000 0.539 205 P HA -0.076 nan 4.420 nan 0.000 0.257 205 P C 0.519 177.838 177.300 0.031 0.000 1.162 205 P CA 0.537 63.644 63.100 0.012 0.000 0.762 205 P CB 0.513 32.218 31.700 0.007 0.000 0.753 206 D N 2.303 122.733 120.400 0.050 0.000 2.097 206 D HA -0.222 4.420 4.640 0.003 0.000 0.197 206 D C 1.617 177.973 176.300 0.092 0.000 0.984 206 D CA 1.380 55.419 54.000 0.065 0.000 0.826 206 D CB -0.179 40.658 40.800 0.061 0.000 0.973 206 D HN 0.496 nan 8.370 nan 0.000 0.460 207 H N -0.289 118.781 119.070 -0.000 0.000 2.353 207 H HA 0.071 4.629 4.556 0.003 0.000 0.300 207 H C 1.820 177.146 175.328 -0.003 0.000 1.090 207 H CA 1.944 57.991 56.048 -0.002 0.000 1.327 207 H CB -0.460 29.298 29.762 -0.006 0.000 1.383 207 H HN 0.172 nan 8.280 nan 0.000 0.508 208 A N 0.872 123.669 122.820 -0.039 0.000 1.902 208 A HA -0.172 4.149 4.320 0.003 0.000 0.217 208 A C 2.478 180.009 177.584 -0.089 0.000 1.181 208 A CA 1.612 53.589 52.037 -0.100 0.000 0.623 208 A CB -0.686 18.293 19.000 -0.035 0.000 0.818 208 A HN 0.499 nan 8.150 nan 0.000 0.443 209 R N -0.377 120.100 120.500 -0.037 0.000 2.083 209 R HA -0.204 4.138 4.340 0.003 0.000 0.237 209 R C 2.335 178.624 176.300 -0.018 0.000 1.137 209 R CA 2.003 58.099 56.100 -0.007 0.000 0.951 209 R CB -0.367 29.961 30.300 0.047 0.000 0.851 209 R HN 0.694 nan 8.270 nan 0.000 0.434 210 Q N 0.196 119.973 119.800 -0.038 0.000 2.084 210 Q HA -0.141 4.201 4.340 0.003 0.000 0.202 210 Q C 2.305 178.242 176.000 -0.104 0.000 0.978 210 Q CA 1.528 57.300 55.803 -0.053 0.000 0.844 210 Q CB -0.061 28.660 28.738 -0.027 0.000 0.898 210 Q HN 0.406 nan 8.270 nan 0.000 0.426 211 L N -0.080 121.029 121.223 -0.190 0.000 2.083 211 L HA -0.173 4.169 4.340 0.003 0.000 0.209 211 L C 2.363 179.168 176.870 -0.108 0.000 1.083 211 L CA 1.125 55.854 54.840 -0.185 0.000 0.752 211 L CB -0.514 41.381 42.059 -0.273 0.000 0.899 211 L HN 0.245 nan 8.230 nan 0.000 0.433 212 T N -0.732 113.770 114.554 -0.087 0.000 2.777 212 T HA -0.216 4.136 4.350 0.003 0.000 0.266 212 T C 1.921 176.598 174.700 -0.040 0.000 1.040 212 T CA 1.316 63.385 62.100 -0.052 0.000 1.141 212 T CB -0.052 68.793 68.868 -0.040 0.000 0.868 212 T HN 0.232 nan 8.240 nan 0.000 0.444 213 K N 1.073 121.451 120.400 -0.038 0.000 2.057 213 K HA -0.037 4.284 4.320 0.003 0.000 0.207 213 K C 2.486 179.029 176.600 -0.095 0.000 1.049 213 K CA 1.244 57.498 56.287 -0.054 0.000 0.931 213 K CB -0.316 32.153 32.500 -0.051 0.000 0.714 213 K HN 0.265 nan 8.250 nan 0.000 0.440 214 A N 1.423 124.191 122.820 -0.087 0.000 1.902 214 A HA -0.202 4.120 4.320 0.003 0.000 0.217 214 A C 2.146 179.695 177.584 -0.057 0.000 1.181 214 A CA 1.793 53.780 52.037 -0.083 0.000 0.623 214 A CB -0.580 18.378 19.000 -0.069 0.000 0.818 214 A HN 0.581 nan 8.150 nan 0.000 0.443 215 M N -1.167 118.405 119.600 -0.047 0.000 2.213 215 M HA -0.148 4.334 4.480 0.003 0.000 0.263 215 M C 1.594 177.886 176.300 -0.013 0.000 1.062 215 M CA 1.789 57.074 55.300 -0.025 0.000 1.105 215 M CB -0.184 32.401 32.600 -0.025 0.000 1.385 215 M HN 0.312 nan 8.290 nan 0.000 0.417 216 M N -0.472 119.113 119.600 -0.025 0.000 2.349 216 M HA -0.021 4.460 4.480 0.003 0.000 0.266 216 M C 1.682 177.978 176.300 -0.007 0.000 1.076 216 M CA 1.460 56.755 55.300 -0.009 0.000 1.126 216 M CB -0.871 31.720 32.600 -0.014 0.000 1.392 216 M HN 0.373 nan 8.290 nan 0.000 0.440 217 R N 0.021 120.484 120.500 -0.062 0.000 2.394 217 R HA 0.026 4.368 4.340 0.003 0.000 0.220 217 R C 1.909 178.234 176.300 0.042 0.000 0.887 217 R CA 0.014 56.071 56.100 -0.072 0.000 1.034 217 R CB 0.299 30.332 30.300 -0.445 0.000 1.179 217 R HN 0.216 nan 8.270 nan 0.000 0.561 218 K N 1.250 121.658 120.400 0.013 0.000 2.097 218 K HA -0.011 4.311 4.320 0.003 0.000 0.206 218 K C 1.747 178.404 176.600 0.095 0.000 1.049 218 K CA 1.817 58.126 56.287 0.038 0.000 0.933 218 K CB -0.704 31.803 32.500 0.012 0.000 0.717 218 K HN 0.038 nan 8.250 nan 0.000 0.442 219 A N 0.833 123.717 122.820 0.107 0.000 1.902 219 A HA -0.119 4.202 4.320 0.003 0.000 0.217 219 A C 2.336 180.034 177.584 0.191 0.000 1.181 219 A CA 2.123 54.234 52.037 0.125 0.000 0.623 219 A CB -1.300 17.763 19.000 0.105 0.000 0.818 219 A HN 0.448 nan 8.150 nan 0.000 0.443 220 T N 0.272 114.978 114.554 0.254 0.000 2.746 220 T HA 0.001 4.352 4.350 0.003 0.000 0.267 220 T C 2.238 177.201 174.700 0.439 0.000 1.039 220 T CA 1.555 63.870 62.100 0.360 0.000 1.142 220 T CB -0.446 68.695 68.868 0.455 0.000 0.866 220 T HN 0.586 nan 8.240 nan 0.000 0.444 221 A N 1.321 124.375 122.820 0.390 0.000 1.902 221 A HA -0.089 4.232 4.320 0.003 0.000 0.217 221 A C 2.595 180.333 177.584 0.258 0.000 1.181 221 A CA 1.901 54.136 52.037 0.331 0.000 0.623 221 A CB -0.858 18.211 19.000 0.115 0.000 0.818 221 A HN 0.434 nan 8.150 nan 0.000 0.443 222 S N -0.560 115.253 115.700 0.189 0.000 2.419 222 S HA -0.136 4.335 4.470 0.003 0.000 0.233 222 S C 1.967 176.672 174.600 0.175 0.000 1.016 222 S CA 1.192 59.477 58.200 0.142 0.000 0.974 222 S CB -0.299 62.963 63.200 0.104 0.000 0.786 222 S HN 0.600 nan 8.310 nan 0.000 0.492 223 R N 0.345 120.986 120.500 0.236 0.000 2.127 223 R HA -0.067 4.274 4.340 0.003 0.000 0.238 223 R C 2.187 178.719 176.300 0.386 0.000 1.134 223 R CA 1.116 57.380 56.100 0.274 0.000 0.975 223 R CB -0.362 30.145 30.300 0.346 0.000 0.865 223 R HN 0.296 nan 8.270 nan 0.000 0.447 224 L N 0.113 121.556 121.223 0.366 0.000 2.127 224 L HA -0.023 4.318 4.340 0.003 0.000 0.203 224 L C 1.973 178.924 176.870 0.135 0.000 1.080 224 L CA 1.255 56.241 54.840 0.243 0.000 0.768 224 L CB -0.191 41.776 42.059 -0.154 0.000 0.924 224 L HN -0.152 nan 8.230 nan 0.000 0.444 225 V N -0.509 119.470 119.914 0.108 0.000 2.324 225 V HA -0.340 3.781 4.120 0.003 0.000 0.250 225 V C 2.610 178.746 176.094 0.071 0.000 1.060 225 V CA 2.344 64.680 62.300 0.061 0.000 1.042 225 V CB -1.135 30.719 31.823 0.052 0.000 0.650 225 V HN 0.637 nan 8.190 nan 0.000 0.450 226 T N -0.034 114.574 114.554 0.091 0.000 2.962 226 T HA -0.147 4.205 4.350 0.003 0.000 0.270 226 T C 1.182 175.930 174.700 0.080 0.000 1.088 226 T CA 1.476 63.620 62.100 0.074 0.000 1.127 226 T CB -0.170 68.739 68.868 0.068 0.000 0.883 226 T HN 0.832 nan 8.240 nan 0.000 0.493 227 Q N -0.632 119.241 119.800 0.121 0.000 2.139 227 Q HA 0.349 4.690 4.340 0.003 0.000 0.301 227 Q C 1.301 177.404 176.000 0.172 0.000 0.874 227 Q CA -0.498 55.383 55.803 0.130 0.000 1.116 227 Q CB 0.104 28.915 28.738 0.122 0.000 1.278 227 Q HN 0.210 nan 8.270 nan 0.000 0.426 228 R N 0.891 121.465 120.500 0.124 0.000 2.081 228 R HA -0.141 4.200 4.340 0.003 0.000 0.235 228 R C 0.670 177.053 176.300 0.137 0.000 1.131 228 R CA 2.212 58.375 56.100 0.105 0.000 0.960 228 R CB 0.270 30.589 30.300 0.031 0.000 0.856 228 R HN 0.318 nan 8.270 nan 0.000 0.436 229 D N 0.003 120.472 120.400 0.115 0.000 2.144 229 D HA -0.096 4.546 4.640 0.003 0.000 0.200 229 D C 1.673 178.060 176.300 0.145 0.000 0.978 229 D CA 1.309 55.383 54.000 0.122 0.000 0.833 229 D CB -0.216 40.637 40.800 0.088 0.000 0.961 229 D HN 0.332 nan 8.370 nan 0.000 0.470 230 A N 0.829 123.733 122.820 0.141 0.000 1.908 230 A HA -0.236 4.086 4.320 0.003 0.000 0.218 230 A C 1.989 179.690 177.584 0.195 0.000 1.181 230 A CA 2.102 54.224 52.037 0.142 0.000 0.627 230 A CB -0.671 18.400 19.000 0.119 0.000 0.818 230 A HN 0.189 nan 8.150 nan 0.000 0.445 231 D N -0.850 119.716 120.400 0.277 0.000 2.144 231 D HA -0.095 4.547 4.640 0.003 0.000 0.200 231 D C 1.752 178.264 176.300 0.353 0.000 0.978 231 D CA 1.292 55.518 54.000 0.377 0.000 0.833 231 D CB -0.023 41.087 40.800 0.517 0.000 0.961 231 D HN 0.139 nan 8.370 nan 0.000 0.470 232 V N 1.022 121.152 119.914 0.361 0.000 2.343 232 V HA -0.276 3.846 4.120 0.003 0.000 0.247 232 V C 2.567 178.803 176.094 0.238 0.000 1.051 232 V CA 2.180 64.703 62.300 0.372 0.000 1.036 232 V CB -0.870 31.150 31.823 0.329 0.000 0.654 232 V HN 0.469 nan 8.190 nan 0.000 0.451 233 Q N 0.053 119.961 119.800 0.181 0.000 2.119 233 Q HA -0.226 4.116 4.340 0.003 0.000 0.201 233 Q C 1.877 177.930 176.000 0.089 0.000 0.972 233 Q CA 1.935 57.813 55.803 0.126 0.000 0.847 233 Q CB -0.453 28.346 28.738 0.102 0.000 0.903 233 Q HN 0.567 nan 8.270 nan 0.000 0.433 234 N N 0.485 119.242 118.700 0.095 0.000 2.166 234 N HA -0.137 4.605 4.740 0.003 0.000 0.186 234 N C 1.418 176.926 175.510 -0.003 0.000 1.019 234 N CA 1.248 54.330 53.050 0.053 0.000 0.856 234 N CB -0.534 37.996 38.487 0.072 0.000 0.993 234 N HN 0.331 nan 8.380 nan 0.000 0.426 235 F N 1.808 121.615 119.950 -0.239 0.000 2.095 235 F HA -0.156 4.373 4.527 0.002 0.000 0.298 235 F C 2.106 177.763 175.800 -0.239 0.000 1.104 235 F CA 1.057 58.767 58.000 -0.483 0.000 1.232 235 F CB -0.471 37.816 39.000 -1.189 0.000 0.987 235 F HN -0.206 nan 8.300 nan 0.000 0.475 236 V N -0.444 119.355 119.914 -0.192 0.000 2.358 236 V HA -0.266 3.856 4.120 0.003 0.000 0.246 236 V C 2.483 178.467 176.094 -0.182 0.000 1.047 236 V CA 2.047 64.237 62.300 -0.183 0.000 1.035 236 V CB -0.955 30.934 31.823 0.110 0.000 0.658 236 V HN 0.372 nan 8.190 nan 0.000 0.452 237 S N -0.378 115.271 115.700 -0.086 0.000 2.368 237 S HA -0.159 4.313 4.470 0.003 0.000 0.224 237 S C 1.766 176.300 174.600 -0.109 0.000 1.029 237 S CA 1.731 59.895 58.200 -0.061 0.000 0.988 237 S CB -0.428 62.769 63.200 -0.005 0.000 0.838 237 S HN 0.603 nan 8.310 nan 0.000 0.462 238 F N 1.605 121.394 119.950 -0.268 0.000 2.075 238 F HA -0.054 4.474 4.527 0.003 0.000 0.297 238 F C 1.923 177.502 175.800 -0.368 0.000 1.113 238 F CA 1.091 58.923 58.000 -0.280 0.000 1.218 238 F CB -0.251 38.587 39.000 -0.271 0.000 0.984 238 F HN 0.090 nan 8.300 nan 0.000 0.472 239 I N -0.150 120.098 120.570 -0.537 0.000 2.676 239 I HA -0.178 3.994 4.170 0.003 0.000 0.259 239 I C 2.088 177.870 176.117 -0.559 0.000 1.194 239 I CA 1.147 62.038 61.300 -0.681 0.000 1.473 239 I CB -0.492 36.834 38.000 -1.122 0.000 1.096 239 I HN 0.041 nan 8.210 nan 0.000 0.443 240 S N -0.263 115.185 115.700 -0.419 0.000 2.561 240 S HA 0.034 4.505 4.470 0.003 0.000 0.225 240 S C 0.880 175.369 174.600 -0.186 0.000 0.977 240 S CA 0.078 58.163 58.200 -0.191 0.000 0.926 240 S CB -0.278 62.896 63.200 -0.043 0.000 0.769 240 S HN 0.266 nan 8.310 nan 0.000 0.533 241 K N 1.961 122.192 120.400 -0.282 0.000 2.355 241 K HA 0.074 4.396 4.320 0.003 0.000 0.270 241 K C 0.565 177.048 176.600 -0.195 0.000 1.003 241 K CA -0.024 56.120 56.287 -0.237 0.000 0.957 241 K CB 0.313 32.617 32.500 -0.326 0.000 0.939 241 K HN -0.122 nan 8.250 nan 0.000 0.482 242 D N 0.317 120.638 120.400 -0.132 0.000 2.178 242 D HA -0.144 4.498 4.640 0.003 0.000 0.201 242 D C 1.531 177.766 176.300 -0.109 0.000 0.980 242 D CA 1.526 55.465 54.000 -0.101 0.000 0.842 242 D CB -0.057 40.700 40.800 -0.072 0.000 0.948 242 D HN 0.576 nan 8.370 nan 0.000 0.472 243 S N 0.259 115.881 115.700 -0.130 0.000 2.383 243 S HA -0.101 4.371 4.470 0.003 0.000 0.227 243 S C 2.041 176.554 174.600 -0.146 0.000 1.026 243 S CA 0.454 58.581 58.200 -0.121 0.000 0.981 243 S CB -0.159 62.966 63.200 -0.126 0.000 0.818 243 S HN 0.121 nan 8.310 nan 0.000 0.472 244 I N 1.993 122.429 120.570 -0.222 0.000 2.233 244 I HA -0.067 4.105 4.170 0.003 0.000 0.243 244 I C 2.840 178.852 176.117 -0.175 0.000 1.093 244 I CA 1.102 62.250 61.300 -0.253 0.000 1.380 244 I CB -1.567 36.173 38.000 -0.433 0.000 1.067 244 I HN 0.312 nan 8.210 nan 0.000 0.413 245 Q N 1.265 120.968 119.800 -0.162 0.000 2.135 245 Q HA -0.199 4.143 4.340 0.003 0.000 0.204 245 Q C 2.178 178.144 176.000 -0.056 0.000 0.981 245 Q CA 1.391 57.136 55.803 -0.096 0.000 0.856 245 Q CB -0.303 28.395 28.738 -0.067 0.000 0.902 245 Q HN 0.565 nan 8.270 nan 0.000 0.425 246 K N 0.180 120.545 120.400 -0.058 0.000 2.057 246 K HA -0.042 4.280 4.320 0.003 0.000 0.207 246 K C 2.287 178.877 176.600 -0.016 0.000 1.049 246 K CA 1.289 57.557 56.287 -0.032 0.000 0.931 246 K CB -0.086 32.393 32.500 -0.035 0.000 0.714 246 K HN 0.052 nan 8.250 nan 0.000 0.440 247 S N 1.878 117.559 115.700 -0.032 0.000 2.382 247 S HA -0.091 4.381 4.470 0.003 0.000 0.228 247 S C 2.057 176.670 174.600 0.023 0.000 1.027 247 S CA 1.078 59.274 58.200 -0.007 0.000 0.991 247 S CB -0.290 62.888 63.200 -0.036 0.000 0.823 247 S HN 0.197 nan 8.310 nan 0.000 0.469 248 L N 0.985 122.200 121.223 -0.013 0.000 2.056 248 L HA -0.111 4.231 4.340 0.003 0.000 0.207 248 L C 2.801 179.718 176.870 0.079 0.000 1.078 248 L CA 1.274 56.122 54.840 0.013 0.000 0.749 248 L CB -0.589 41.455 42.059 -0.026 0.000 0.901 248 L HN 0.297 nan 8.230 nan 0.000 0.433 249 Q N 0.481 120.307 119.800 0.044 0.000 2.167 249 Q HA -0.161 4.181 4.340 0.003 0.000 0.202 249 Q C 2.175 178.211 176.000 0.061 0.000 0.970 249 Q CA 1.617 57.450 55.803 0.049 0.000 0.855 249 Q CB -0.132 28.620 28.738 0.023 0.000 0.911 249 Q HN 0.407 nan 8.270 nan 0.000 0.438 250 M N -1.211 118.427 119.600 0.063 0.000 2.067 250 M HA -0.181 4.301 4.480 0.003 0.000 0.260 250 M C 1.909 178.263 176.300 0.089 0.000 1.069 250 M CA 1.891 57.226 55.300 0.059 0.000 1.117 250 M CB -0.663 31.969 32.600 0.054 0.000 1.334 250 M HN 0.270 nan 8.290 nan 0.000 0.407 251 Y N 1.464 121.761 120.300 -0.005 0.000 2.128 251 Y HA -0.117 4.434 4.550 0.002 0.000 0.284 251 Y C 1.093 176.995 175.900 0.004 0.000 1.154 251 Y CA 1.156 59.256 58.100 0.002 0.000 1.149 251 Y CB -0.163 38.300 38.460 0.005 0.000 0.976 251 Y HN 0.007 nan 8.280 nan 0.000 0.505 252 L N 0.000 121.343 121.223 0.200 0.000 2.949 252 L HA 0.000 4.342 4.340 0.003 0.000 0.249 252 L CA 0.000 54.900 54.840 0.100 0.000 0.813 252 L CB 0.000 42.120 42.059 0.102 0.000 0.961 252 L HN 0.000 nan 8.230 nan 0.000 0.502