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 1kbv_1_B DATA FIRST_RESID 13 DATA SEQUENCE ELPVIDAVTT HAPEVPPAID RDYPAKVRVK METVEKTMKM DDGVEYRYWT DATA SEQUENCE FDGDVPGRMI RVREGDTVEV EFSNNPSSTV PHNVDFHAAT GQGGGAAATF DATA SEQUENCE TAPGRTSTFS FKALQPGLYI YHCAVAPVGM HIANGMYGLI LVEPKEGLPK DATA SEQUENCE VDKEFYIVQG DFYTKGKKGA QGLQPFDMDK AVAEQPEYVV FNGHVGALTG DATA SEQUENCE DNALKAKAGE TVRMYVGNGG PNLVSSFHVI GEIFDKVYVE GGKLINENVQ DATA SEQUENCE STIVPAGGSA IVEFKVDIPG NYTLVDHSIF RAFNKGALGQ LKVEGAENPE DATA SEQUENCE IM 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.576 176.600 -0.039 0.000 1.382 13 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 13 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 14 L N 2.772 123.974 121.223 -0.036 0.000 2.453 14 L HA 0.377 4.756 4.340 0.065 0.000 0.272 14 L C -1.800 175.055 176.870 -0.026 0.000 1.182 14 L CA -1.603 53.221 54.840 -0.027 0.000 0.858 14 L CB 0.096 42.136 42.059 -0.032 0.000 1.120 14 L HN 0.457 nan 8.230 nan 0.000 0.474 15 P HA 0.065 nan 4.420 nan 0.000 0.268 15 P C -0.813 176.485 177.300 -0.003 0.000 1.204 15 P CA -0.241 62.858 63.100 -0.003 0.000 0.768 15 P CB 0.722 32.442 31.700 0.033 0.000 0.842 16 V N 5.405 125.308 119.914 -0.019 0.000 2.432 16 V HA 0.330 4.489 4.120 0.065 0.000 0.275 16 V C 0.427 176.505 176.094 -0.026 0.000 1.043 16 V CA -0.102 62.179 62.300 -0.033 0.000 0.925 16 V CB 0.432 32.232 31.823 -0.039 0.000 0.985 16 V HN 0.383 nan 8.190 nan 0.000 0.466 17 I N 3.478 124.025 120.570 -0.039 0.000 2.466 17 I HA 0.390 4.599 4.170 0.065 0.000 0.289 17 I C -0.649 175.435 176.117 -0.054 0.000 1.026 17 I CA -0.714 60.564 61.300 -0.038 0.000 1.078 17 I CB 2.161 40.141 38.000 -0.033 0.000 1.249 17 I HN 0.448 nan 8.210 nan 0.000 0.429 18 D N 5.519 125.893 120.400 -0.044 0.000 2.343 18 D HA 0.317 4.996 4.640 0.065 0.000 0.255 18 D C 0.195 176.463 176.300 -0.054 0.000 1.187 18 D CA 0.165 54.137 54.000 -0.046 0.000 0.875 18 D CB 1.733 42.514 40.800 -0.033 0.000 1.136 18 D HN 0.595 nan 8.370 nan 0.000 0.469 19 A N 2.498 125.279 122.820 -0.066 0.000 2.386 19 A HA 0.304 4.663 4.320 0.065 0.000 0.248 19 A C 0.066 177.614 177.584 -0.060 0.000 1.082 19 A CA -0.451 51.542 52.037 -0.074 0.000 0.789 19 A CB 0.669 19.614 19.000 -0.091 0.000 1.025 19 A HN 0.387 nan 8.150 nan 0.000 0.490 20 V N 2.570 122.445 119.914 -0.064 0.000 2.333 20 V HA 0.460 4.619 4.120 0.065 0.000 0.274 20 V C 0.517 176.571 176.094 -0.067 0.000 1.028 20 V CA 0.139 62.406 62.300 -0.054 0.000 0.851 20 V CB 0.891 32.684 31.823 -0.051 0.000 1.000 20 V HN 1.071 nan 8.190 nan 0.000 0.456 21 T N 1.146 115.664 114.554 -0.060 0.000 2.855 21 T HA 0.724 5.113 4.350 0.065 0.000 0.281 21 T C -0.162 174.497 174.700 -0.068 0.000 1.007 21 T CA -0.621 61.434 62.100 -0.075 0.000 1.009 21 T CB 1.758 70.584 68.868 -0.069 0.000 0.983 21 T HN 0.672 nan 8.240 nan 0.000 0.455 22 T N 0.180 114.694 114.554 -0.067 0.000 2.855 22 T HA 0.462 4.851 4.350 0.065 0.000 0.281 22 T C -0.337 174.398 174.700 0.059 0.000 1.007 22 T CA -0.900 61.200 62.100 0.000 0.000 1.009 22 T CB 0.883 69.769 68.868 0.029 0.000 0.983 22 T HN 0.696 nan 8.240 nan 0.000 0.455 23 H N 1.063 120.232 119.070 0.164 0.000 2.615 23 H HA 0.510 5.104 4.556 0.064 0.000 0.363 23 H C 0.690 176.170 175.328 0.254 0.000 1.148 23 H CA 0.020 56.186 56.048 0.197 0.000 1.401 23 H CB 1.167 31.003 29.762 0.123 0.000 1.461 23 H HN 1.008 nan 8.280 nan 0.000 0.588 24 A N 3.732 126.780 122.820 0.381 0.000 2.477 24 A HA 0.385 4.744 4.320 0.065 0.000 0.246 24 A C -1.763 175.931 177.584 0.183 0.000 1.078 24 A CA -0.339 51.839 52.037 0.236 0.000 0.770 24 A CB 0.015 18.900 19.000 -0.192 0.000 1.011 24 A HN 0.787 nan 8.150 nan 0.000 0.494 25 P HA -0.087 nan 4.420 nan 0.000 0.535 25 P C -0.331 177.207 177.300 0.397 0.000 0.639 25 P CA 0.140 63.417 63.100 0.295 0.000 2.509 25 P CB -0.982 30.856 31.700 0.230 0.000 1.141 26 E N 0.503 120.894 120.200 0.318 0.000 2.383 26 E HA 0.410 4.799 4.350 0.065 0.000 0.264 26 E C -0.299 176.408 176.600 0.177 0.000 1.050 26 E CA -0.293 56.243 56.400 0.227 0.000 0.896 26 E CB 1.062 30.861 29.700 0.164 0.000 0.982 26 E HN -0.165 nan 8.360 nan 0.000 0.424 27 V N 3.875 123.825 119.914 0.059 0.000 2.680 27 V HA 0.284 4.443 4.120 0.065 0.000 0.309 27 V C -2.215 173.824 176.094 -0.092 0.000 1.052 27 V CA -2.062 60.198 62.300 -0.067 0.000 0.908 27 V CB 1.648 33.441 31.823 -0.051 0.000 1.001 27 V HN 0.606 nan 8.190 nan 0.000 0.431 28 P HA 0.246 nan 4.420 nan 0.000 0.270 28 P C -2.643 174.595 177.300 -0.104 0.000 1.223 28 P CA -0.979 62.053 63.100 -0.115 0.000 0.785 28 P CB -0.194 31.422 31.700 -0.141 0.000 0.923 29 P HA 0.074 nan 4.420 nan 0.000 0.267 29 P C -0.517 176.735 177.300 -0.080 0.000 1.200 29 P CA 0.185 63.243 63.100 -0.069 0.000 0.772 29 P CB 0.208 31.875 31.700 -0.056 0.000 0.855 30 A N 3.227 126.006 122.820 -0.068 0.000 2.483 30 A HA 0.140 4.499 4.320 0.065 0.000 0.238 30 A C 0.309 177.847 177.584 -0.077 0.000 1.070 30 A CA -0.093 51.903 52.037 -0.069 0.000 0.770 30 A CB -0.557 18.413 19.000 -0.050 0.000 1.008 30 A HN 0.511 nan 8.150 nan 0.000 0.497 31 I N 1.366 121.883 120.570 -0.088 0.000 2.363 31 I HA 0.249 4.458 4.170 0.065 0.000 0.292 31 I C 0.861 176.916 176.117 -0.104 0.000 1.075 31 I CA 0.540 61.777 61.300 -0.105 0.000 1.333 31 I CB 0.570 38.497 38.000 -0.122 0.000 1.415 31 I HN 0.795 nan 8.210 nan 0.000 0.502 32 D N 8.181 128.520 120.400 -0.101 0.000 2.781 32 D HA 0.476 5.155 4.640 0.065 0.000 0.254 32 D C 0.123 176.347 176.300 -0.127 0.000 1.213 32 D CA -0.623 53.323 54.000 -0.090 0.000 0.994 32 D CB 0.210 40.976 40.800 -0.056 0.000 1.019 32 D HN 0.652 nan 8.370 nan 0.000 0.514 33 R N -0.042 120.335 120.500 -0.204 0.000 2.535 33 R HA 0.431 4.810 4.340 0.065 0.000 0.274 33 R C -1.329 174.764 176.300 -0.345 0.000 1.090 33 R CA -0.814 55.060 56.100 -0.376 0.000 0.930 33 R CB 1.360 31.219 30.300 -0.736 0.000 1.223 33 R HN 0.104 nan 8.270 nan 0.000 0.441 34 D N 1.960 122.227 120.400 -0.222 0.000 2.615 34 D HA 0.066 4.745 4.640 0.065 0.000 0.236 34 D C -0.572 175.731 176.300 0.005 0.000 1.233 34 D CA -0.150 53.801 54.000 -0.083 0.000 0.829 34 D CB -0.047 40.756 40.800 0.006 0.000 1.024 34 D HN 0.549 nan 8.370 nan 0.000 0.490 35 Y N -2.507 117.775 120.300 -0.029 0.000 2.562 35 Y HA 0.735 5.325 4.550 0.066 0.000 0.345 35 Y C -3.106 172.769 175.900 -0.041 0.000 1.045 35 Y CA -3.104 54.977 58.100 -0.032 0.000 1.028 35 Y CB 0.275 38.717 38.460 -0.031 0.000 1.297 35 Y HN -0.349 nan 8.280 nan 0.000 0.463 36 P HA 0.553 nan 4.420 nan 0.000 0.272 36 P C -1.017 176.349 177.300 0.108 0.000 1.230 36 P CA 0.036 63.162 63.100 0.043 0.000 0.788 36 P CB 1.099 32.814 31.700 0.025 0.000 0.949 37 A N 1.082 123.903 122.820 0.002 0.000 2.609 37 A HA 0.604 4.963 4.320 0.065 0.000 0.291 37 A C -1.236 176.303 177.584 -0.074 0.000 1.096 37 A CA -0.702 51.339 52.037 0.008 0.000 0.684 37 A CB 1.252 20.260 19.000 0.014 0.000 1.282 37 A HN 0.424 nan 8.150 nan 0.000 0.412 38 K N 1.279 121.633 120.400 -0.076 0.000 2.281 38 K HA 0.559 4.918 4.320 0.065 0.000 0.272 38 K C -1.377 175.143 176.600 -0.134 0.000 1.048 38 K CA -0.277 55.933 56.287 -0.128 0.000 0.898 38 K CB 0.803 33.238 32.500 -0.109 0.000 1.128 38 K HN 0.430 nan 8.250 nan 0.000 0.460 39 V N 5.820 125.623 119.914 -0.186 0.000 2.364 39 V HA 0.306 4.465 4.120 0.065 0.000 0.272 39 V C 0.122 176.105 176.094 -0.186 0.000 1.036 39 V CA -0.762 61.434 62.300 -0.173 0.000 0.880 39 V CB 0.958 32.666 31.823 -0.191 0.000 0.991 39 V HN 0.731 nan 8.190 nan 0.000 0.460 40 R N 3.560 123.981 120.500 -0.132 0.000 2.267 40 R HA 0.582 4.961 4.340 0.065 0.000 0.319 40 R C -0.915 175.328 176.300 -0.095 0.000 1.067 40 R CA -0.297 55.736 56.100 -0.111 0.000 0.936 40 R CB 1.324 31.579 30.300 -0.074 0.000 1.006 40 R HN 0.526 nan 8.270 nan 0.000 0.452 41 V N 3.801 123.661 119.914 -0.090 0.000 2.604 41 V HA 0.331 4.490 4.120 0.065 0.000 0.305 41 V C -0.222 175.870 176.094 -0.004 0.000 1.043 41 V CA -0.890 61.377 62.300 -0.056 0.000 0.888 41 V CB 2.080 33.862 31.823 -0.068 0.000 0.995 41 V HN 0.665 nan 8.190 nan 0.000 0.429 42 K N 5.159 125.558 120.400 -0.001 0.000 2.244 42 K HA 0.779 5.138 4.320 0.065 0.000 0.260 42 K C -1.124 175.479 176.600 0.006 0.000 0.951 42 K CA -0.489 55.807 56.287 0.014 0.000 0.826 42 K CB 1.958 34.460 32.500 0.002 0.000 1.108 42 K HN 0.582 nan 8.250 nan 0.000 0.433 43 M N 2.026 121.624 119.600 -0.003 0.000 2.386 43 M HA 0.310 4.829 4.480 0.065 0.000 0.293 43 M C -0.975 175.197 176.300 -0.213 0.000 1.120 43 M CA -0.681 54.583 55.300 -0.061 0.000 0.909 43 M CB 2.667 35.253 32.600 -0.023 0.000 1.661 43 M HN 0.557 nan 8.290 nan 0.000 0.452 44 E N 1.968 122.078 120.200 -0.150 0.000 2.248 44 E HA 0.507 4.896 4.350 0.065 0.000 0.267 44 E C -1.195 175.299 176.600 -0.176 0.000 0.877 44 E CA -0.568 55.708 56.400 -0.207 0.000 0.759 44 E CB 1.991 31.635 29.700 -0.094 0.000 1.182 44 E HN 0.709 nan 8.360 nan 0.000 0.418 45 T N 0.595 114.980 114.554 -0.282 0.000 2.767 45 T HA 0.526 4.915 4.350 0.065 0.000 0.284 45 T C -0.498 174.066 174.700 -0.225 0.000 0.973 45 T CA -0.763 61.156 62.100 -0.302 0.000 0.996 45 T CB 1.371 69.990 68.868 -0.415 0.000 0.927 45 T HN 0.221 nan 8.240 nan 0.000 0.456 46 V N 2.524 122.316 119.914 -0.204 0.000 2.733 46 V HA 0.481 4.640 4.120 0.065 0.000 0.306 46 V C -1.149 174.894 176.094 -0.086 0.000 1.084 46 V CA -0.794 61.436 62.300 -0.116 0.000 0.905 46 V CB 2.032 33.826 31.823 -0.048 0.000 1.010 46 V HN 1.039 nan 8.190 nan 0.000 0.424 47 E N 5.808 125.971 120.200 -0.061 0.000 2.200 47 E HA 0.611 5.000 4.350 0.065 0.000 0.283 47 E C -0.982 175.681 176.600 0.105 0.000 1.015 47 E CA -0.576 55.859 56.400 0.059 0.000 0.819 47 E CB 1.375 31.052 29.700 -0.038 0.000 1.081 47 E HN 0.718 nan 8.360 nan 0.000 0.397 48 K N 0.366 120.871 120.400 0.176 0.000 2.546 48 K HA 0.441 4.800 4.320 0.065 0.000 0.264 48 K C -1.040 175.677 176.600 0.195 0.000 0.937 48 K CA -0.896 55.475 56.287 0.139 0.000 0.833 48 K CB 1.534 34.091 32.500 0.094 0.000 1.378 48 K HN 0.098 nan 8.250 nan 0.000 0.432 49 T N 3.018 117.655 114.554 0.138 0.000 2.806 49 T HA 0.489 4.878 4.350 0.065 0.000 0.290 49 T C -0.331 174.478 174.700 0.183 0.000 0.966 49 T CA -0.349 61.839 62.100 0.148 0.000 1.060 49 T CB 0.222 69.130 68.868 0.067 0.000 0.927 49 T HN 0.476 nan 8.240 nan 0.000 0.485 50 M N 1.737 121.525 119.600 0.314 0.000 2.664 50 M HA 0.442 4.961 4.480 0.065 0.000 0.279 50 M C -0.505 175.956 176.300 0.269 0.000 1.275 50 M CA -1.116 54.327 55.300 0.238 0.000 0.829 50 M CB 2.458 35.154 32.600 0.158 0.000 1.727 50 M HN 0.350 nan 8.290 nan 0.000 0.459 51 K N 0.872 121.326 120.400 0.091 0.000 2.322 51 K HA 0.198 4.557 4.320 0.065 0.000 0.283 51 K C 0.361 177.042 176.600 0.135 0.000 1.042 51 K CA -0.114 56.207 56.287 0.057 0.000 0.958 51 K CB 0.949 33.425 32.500 -0.042 0.000 0.984 51 K HN 0.670 nan 8.250 nan 0.000 0.473 52 M N 2.451 122.091 119.600 0.068 0.000 2.556 52 M HA 0.240 4.759 4.480 0.065 0.000 0.264 52 M C -0.514 175.722 176.300 -0.105 0.000 1.163 52 M CA 1.208 56.466 55.300 -0.070 0.000 1.186 52 M CB 0.182 32.493 32.600 -0.482 0.000 1.321 52 M HN 0.765 nan 8.290 nan 0.000 0.485 53 D N -0.934 119.427 120.400 -0.065 0.000 2.677 53 D HA 0.179 4.858 4.640 0.065 0.000 0.298 53 D C -1.691 174.623 176.300 0.024 0.000 1.250 53 D CA -0.435 53.575 54.000 0.017 0.000 0.888 53 D CB 1.173 42.048 40.800 0.126 0.000 1.397 53 D HN 0.098 nan 8.370 nan 0.000 0.461 54 D N -0.646 119.776 120.400 0.037 0.000 2.472 54 D HA 0.383 5.062 4.640 0.065 0.000 0.248 54 D C 1.170 177.489 176.300 0.033 0.000 1.174 54 D CA 1.900 55.916 54.000 0.027 0.000 0.883 54 D CB 0.106 40.922 40.800 0.027 0.000 1.149 54 D HN 0.603 nan 8.370 nan 0.000 0.488 55 G N 2.463 111.277 108.800 0.023 0.000 2.168 55 G HA2 -0.227 3.772 3.960 0.065 0.000 0.263 55 G HA3 -0.227 3.772 3.960 0.065 0.000 0.263 55 G C 0.118 175.038 174.900 0.034 0.000 0.977 55 G CA 0.359 45.475 45.100 0.026 0.000 0.659 55 G HN 0.601 nan 8.290 nan 0.000 0.533 56 V N 0.526 120.459 119.914 0.032 0.000 2.409 56 V HA 0.593 4.752 4.120 0.065 0.000 0.291 56 V C 0.091 176.193 176.094 0.013 0.000 1.020 56 V CA -0.782 61.536 62.300 0.029 0.000 0.848 56 V CB 1.741 33.585 31.823 0.035 0.000 0.990 56 V HN 0.360 nan 8.190 nan 0.000 0.430 57 E N 2.765 122.983 120.200 0.030 0.000 2.221 57 E HA 0.618 5.007 4.350 0.065 0.000 0.268 57 E C -1.824 174.814 176.600 0.065 0.000 0.933 57 E CA -0.732 55.700 56.400 0.054 0.000 0.809 57 E CB 2.868 32.594 29.700 0.042 0.000 1.190 57 E HN 0.632 nan 8.360 nan 0.000 0.406 58 Y N 0.754 120.987 120.300 -0.112 0.000 2.524 58 Y HA 0.392 4.982 4.550 0.067 0.000 0.347 58 Y C -1.065 174.693 175.900 -0.236 0.000 1.005 58 Y CA -1.144 56.782 58.100 -0.291 0.000 1.025 58 Y CB 1.532 39.587 38.460 -0.674 0.000 1.275 58 Y HN 0.346 nan 8.280 nan 0.000 0.460 59 R N 4.293 124.319 120.500 -0.790 0.000 2.296 59 R HA 0.312 4.691 4.340 0.065 0.000 0.327 59 R C -1.999 174.050 176.300 -0.419 0.000 1.137 59 R CA -0.139 55.717 56.100 -0.406 0.000 1.020 59 R CB -0.808 29.293 30.300 -0.331 0.000 1.110 59 R HN 0.561 nan 8.270 nan 0.000 0.499 60 Y N 2.375 122.704 120.300 0.049 0.000 2.301 60 Y HA 0.305 4.892 4.550 0.063 0.000 0.328 60 Y C -0.007 176.047 175.900 0.255 0.000 1.242 60 Y CA -0.020 58.185 58.100 0.175 0.000 1.323 60 Y CB 0.794 39.374 38.460 0.200 0.000 1.266 60 Y HN 0.373 nan 8.280 nan 0.000 0.527 61 W N 1.952 123.315 121.300 0.105 0.000 2.471 61 W HA 0.499 5.198 4.660 0.065 0.000 0.318 61 W C -0.374 176.045 176.519 -0.167 0.000 1.034 61 W CA -1.464 55.820 57.345 -0.101 0.000 1.224 61 W CB 1.401 30.756 29.460 -0.176 0.000 1.335 61 W HN 0.477 nan 8.180 nan 0.000 0.452 62 T N -0.421 114.107 114.554 -0.043 0.000 2.901 62 T HA 0.731 5.120 4.350 0.065 0.000 0.293 62 T C -1.230 173.323 174.700 -0.245 0.000 1.084 62 T CA -0.647 61.382 62.100 -0.118 0.000 1.008 62 T CB 1.739 70.615 68.868 0.013 0.000 1.170 62 T HN -0.050 nan 8.240 nan 0.000 0.509 63 F N 1.860 121.828 119.950 0.029 0.000 2.361 63 F HA 0.392 4.956 4.527 0.063 0.000 0.364 63 F C 0.579 176.422 175.800 0.072 0.000 1.120 63 F CA -0.667 57.360 58.000 0.045 0.000 1.102 63 F CB 0.401 39.508 39.000 0.179 0.000 1.183 63 F HN 0.740 nan 8.300 nan 0.000 0.476 64 D N 2.740 123.259 120.400 0.199 0.000 2.870 64 D HA -0.183 4.495 4.640 0.065 0.000 0.228 64 D C 1.334 177.780 176.300 0.244 0.000 1.147 64 D CA 1.467 55.582 54.000 0.191 0.000 0.757 64 D CB -1.091 39.816 40.800 0.179 0.000 1.091 64 D HN 1.014 nan 8.370 nan 0.000 0.429 65 G N -0.852 108.027 108.800 0.131 0.000 2.195 65 G HA2 -0.283 3.716 3.960 0.065 0.000 0.246 65 G HA3 -0.283 3.716 3.960 0.065 0.000 0.246 65 G C 0.056 174.977 174.900 0.035 0.000 0.984 65 G CA 0.641 45.783 45.100 0.070 0.000 0.633 65 G HN 0.590 nan 8.290 nan 0.000 0.525 66 D N -1.667 118.790 120.400 0.097 0.000 2.768 66 D HA 0.602 5.281 4.640 0.065 0.000 0.327 66 D C -0.911 175.404 176.300 0.025 0.000 1.302 66 D CA -0.035 53.980 54.000 0.025 0.000 0.897 66 D CB 1.776 42.586 40.800 0.017 0.000 1.420 66 D HN 0.387 nan 8.370 nan 0.000 0.494 67 V N 2.717 122.587 119.914 -0.073 0.000 2.483 67 V HA 0.451 4.610 4.120 0.065 0.000 0.297 67 V C -1.998 174.059 176.094 -0.062 0.000 1.027 67 V CA -1.220 61.011 62.300 -0.116 0.000 0.855 67 V CB 1.800 33.502 31.823 -0.201 0.000 0.995 67 V HN 0.397 nan 8.190 nan 0.000 0.424 68 P HA 0.287 nan 4.420 nan 0.000 0.289 68 P C 0.287 177.677 177.300 0.149 0.000 1.299 68 P CA -0.036 63.065 63.100 0.002 0.000 0.766 68 P CB 0.988 32.702 31.700 0.024 0.000 1.226 69 G N -0.089 108.867 108.800 0.260 0.000 2.611 69 G HA2 0.205 4.204 3.960 0.065 0.000 0.273 69 G HA3 0.205 4.204 3.960 0.065 0.000 0.273 69 G C -0.220 174.908 174.900 0.380 0.000 1.305 69 G CA -0.714 44.623 45.100 0.394 0.000 1.010 69 G HN 0.390 nan 8.290 nan 0.000 0.509 70 R N -0.547 120.092 120.500 0.231 0.000 2.491 70 R HA 0.172 4.551 4.340 0.065 0.000 0.283 70 R C 0.598 176.998 176.300 0.167 0.000 1.072 70 R CA -0.200 55.958 56.100 0.097 0.000 1.048 70 R CB 0.775 31.000 30.300 -0.124 0.000 0.983 70 R HN 0.478 nan 8.270 nan 0.000 0.450 71 M N 3.743 123.308 119.600 -0.059 0.000 2.228 71 M HA 0.187 4.706 4.480 0.065 0.000 0.351 71 M C -0.844 175.357 176.300 -0.165 0.000 1.233 71 M CA 0.309 55.387 55.300 -0.370 0.000 1.129 71 M CB 0.491 32.483 32.600 -1.013 0.000 1.604 71 M HN 0.512 nan 8.290 nan 0.000 0.457 72 I N 4.587 125.114 120.570 -0.070 0.000 2.493 72 I HA 0.472 4.681 4.170 0.065 0.000 0.298 72 I C -0.285 175.764 176.117 -0.112 0.000 0.998 72 I CA -0.654 60.609 61.300 -0.061 0.000 1.137 72 I CB 1.886 39.893 38.000 0.012 0.000 1.310 72 I HN 0.659 nan 8.210 nan 0.000 0.445 73 R N 5.919 126.340 120.500 -0.133 0.000 2.483 73 R HA 0.708 5.087 4.340 0.065 0.000 0.303 73 R C -1.433 174.792 176.300 -0.126 0.000 0.987 73 R CA -0.466 55.543 56.100 -0.151 0.000 0.881 73 R CB 1.595 31.778 30.300 -0.194 0.000 1.177 73 R HN 0.578 nan 8.270 nan 0.000 0.451 74 V N 0.479 120.329 119.914 -0.107 0.000 3.156 74 V HA 0.702 4.861 4.120 0.065 0.000 0.311 74 V C -0.970 175.067 176.094 -0.094 0.000 1.208 74 V CA -1.274 60.957 62.300 -0.115 0.000 1.063 74 V CB 1.865 33.604 31.823 -0.139 0.000 1.098 74 V HN 0.789 nan 8.190 nan 0.000 0.452 75 R N 0.608 121.045 120.500 -0.105 0.000 2.514 75 R HA 0.412 4.791 4.340 0.065 0.000 0.301 75 R C 0.035 176.297 176.300 -0.063 0.000 0.962 75 R CA -0.444 55.605 56.100 -0.086 0.000 0.882 75 R CB 1.493 31.722 30.300 -0.119 0.000 1.143 75 R HN 1.030 nan 8.270 nan 0.000 0.452 76 E N 2.554 122.737 120.200 -0.029 0.000 2.694 76 E HA -0.083 4.306 4.350 0.065 0.000 0.250 76 E C 0.291 176.874 176.600 -0.028 0.000 0.963 76 E CA 1.647 58.043 56.400 -0.007 0.000 0.949 76 E CB 0.131 29.840 29.700 0.014 0.000 0.911 76 E HN 0.902 nan 8.360 nan 0.000 0.500 77 G N 4.017 112.797 108.800 -0.033 0.000 2.213 77 G HA2 -0.207 3.792 3.960 0.065 0.000 0.226 77 G HA3 -0.207 3.792 3.960 0.065 0.000 0.226 77 G C -0.120 174.735 174.900 -0.074 0.000 0.992 77 G CA 0.048 45.123 45.100 -0.042 0.000 0.632 77 G HN 0.643 nan 8.290 nan 0.000 0.511 78 D N 1.168 121.505 120.400 -0.106 0.000 2.362 78 D HA 0.512 5.191 4.640 0.065 0.000 0.242 78 D C 0.438 176.603 176.300 -0.225 0.000 1.132 78 D CA 0.725 54.634 54.000 -0.153 0.000 0.907 78 D CB 0.920 41.614 40.800 -0.177 0.000 1.195 78 D HN 0.064 nan 8.370 nan 0.000 0.429 79 T N 0.888 115.292 114.554 -0.249 0.000 2.767 79 T HA 0.375 4.764 4.350 0.065 0.000 0.284 79 T C -0.210 174.206 174.700 -0.472 0.000 0.973 79 T CA -0.604 61.290 62.100 -0.342 0.000 0.996 79 T CB 0.963 69.686 68.868 -0.242 0.000 0.927 79 T HN -0.040 nan 8.240 nan 0.000 0.456 80 V N 4.184 123.616 119.914 -0.803 0.000 2.350 80 V HA 0.350 4.509 4.120 0.065 0.000 0.276 80 V C 0.316 175.935 176.094 -0.792 0.000 1.028 80 V CA -0.772 61.001 62.300 -0.878 0.000 0.860 80 V CB 1.116 32.107 31.823 -1.388 0.000 0.990 80 V HN 0.852 nan 8.190 nan 0.000 0.453 81 E N 4.654 124.567 120.200 -0.477 0.000 2.134 81 E HA 0.548 4.937 4.350 0.065 0.000 0.278 81 E C -1.390 175.068 176.600 -0.237 0.000 0.959 81 E CA -0.482 55.706 56.400 -0.354 0.000 0.783 81 E CB 1.692 31.261 29.700 -0.218 0.000 1.095 81 E HN 0.484 nan 8.360 nan 0.000 0.399 82 V N 4.767 124.581 119.914 -0.167 0.000 2.417 82 V HA 0.239 4.398 4.120 0.065 0.000 0.291 82 V C -0.192 176.019 176.094 0.195 0.000 1.024 82 V CA -0.697 61.651 62.300 0.079 0.000 0.861 82 V CB 1.445 33.463 31.823 0.326 0.000 0.985 82 V HN 0.762 nan 8.190 nan 0.000 0.436 83 E N 4.250 124.548 120.200 0.164 0.000 2.063 83 E HA 0.346 4.734 4.350 0.065 0.000 0.265 83 E C -1.641 175.095 176.600 0.225 0.000 0.919 83 E CA -0.533 55.966 56.400 0.166 0.000 0.756 83 E CB 0.802 30.550 29.700 0.081 0.000 1.120 83 E HN 0.567 nan 8.360 nan 0.000 0.414 84 F N 3.256 123.282 119.950 0.127 0.000 2.385 84 F HA 0.339 4.905 4.527 0.064 0.000 0.360 84 F C -0.671 175.182 175.800 0.089 0.000 1.122 84 F CA -0.298 57.777 58.000 0.125 0.000 1.090 84 F CB 1.294 40.387 39.000 0.154 0.000 1.150 84 F HN 0.195 nan 8.300 nan 0.000 0.472 85 S N 4.741 120.307 115.700 -0.224 0.000 2.473 85 S HA 0.304 4.813 4.470 0.065 0.000 0.307 85 S C -1.006 173.461 174.600 -0.222 0.000 1.094 85 S CA -0.787 57.339 58.200 -0.123 0.000 1.070 85 S CB 1.225 64.381 63.200 -0.073 0.000 1.019 85 S HN 0.608 nan 8.310 nan 0.000 0.480 86 N N 2.498 121.155 118.700 -0.073 0.000 2.444 86 N HA 0.190 4.969 4.740 0.065 0.000 0.262 86 N C -0.493 174.990 175.510 -0.045 0.000 0.974 86 N CA -0.529 52.491 53.050 -0.050 0.000 0.933 86 N CB 0.466 38.972 38.487 0.031 0.000 1.137 86 N HN 0.678 nan 8.380 nan 0.000 0.498 87 N N 3.742 122.406 118.700 -0.059 0.000 2.356 87 N HA 0.005 4.784 4.740 0.065 0.000 0.252 87 N C -1.570 173.918 175.510 -0.037 0.000 1.241 87 N CA -0.919 52.104 53.050 -0.046 0.000 0.861 87 N CB 0.896 39.353 38.487 -0.049 0.000 1.075 87 N HN 0.412 nan 8.380 nan 0.000 0.461 88 P HA -0.195 nan 4.420 nan 0.000 0.217 88 P C 0.733 178.014 177.300 -0.031 0.000 1.148 88 P CA 1.297 64.382 63.100 -0.026 0.000 0.828 88 P CB 0.074 31.763 31.700 -0.017 0.000 0.783 89 S N -2.741 112.941 115.700 -0.031 0.000 2.561 89 S HA 0.068 4.577 4.470 0.065 0.000 0.225 89 S C 0.995 175.566 174.600 -0.048 0.000 0.977 89 S CA -0.110 58.072 58.200 -0.030 0.000 0.926 89 S CB -0.910 62.278 63.200 -0.019 0.000 0.769 89 S HN -0.055 nan 8.310 nan 0.000 0.533 90 S N 2.455 118.115 115.700 -0.066 0.000 2.568 90 S HA 0.235 4.744 4.470 0.065 0.000 0.282 90 S C 1.475 175.993 174.600 -0.136 0.000 1.338 90 S CA 0.241 58.375 58.200 -0.110 0.000 1.045 90 S CB 1.123 64.271 63.200 -0.087 0.000 0.873 90 S HN 0.714 nan 8.310 nan 0.000 0.516 91 T N -1.747 112.692 114.554 -0.193 0.000 3.044 91 T HA 0.267 4.656 4.350 0.065 0.000 0.250 91 T C 0.464 175.037 174.700 -0.211 0.000 1.081 91 T CA 0.306 62.314 62.100 -0.155 0.000 1.040 91 T CB -0.457 68.358 68.868 -0.087 0.000 0.962 91 T HN 0.549 nan 8.240 nan 0.000 0.506 92 V N -3.169 116.516 119.914 -0.382 0.000 3.181 92 V HA 0.763 4.922 4.120 0.065 0.000 0.308 92 V C -3.372 172.358 176.094 -0.606 0.000 1.214 92 V CA -3.182 58.869 62.300 -0.415 0.000 1.053 92 V CB 1.668 33.240 31.823 -0.418 0.000 1.069 92 V HN -0.187 nan 8.190 nan 0.000 0.441 93 P HA 0.466 nan 4.420 nan 0.000 0.274 93 P C -1.069 175.761 177.300 -0.783 0.000 1.246 93 P CA 0.182 62.895 63.100 -0.644 0.000 0.795 93 P CB 0.273 31.438 31.700 -0.891 0.000 1.006 94 H N 0.381 119.274 119.070 -0.295 0.000 2.985 94 H HA 0.489 5.084 4.556 0.065 0.000 0.360 94 H C -0.101 175.201 175.328 -0.043 0.000 1.221 94 H CA -0.311 55.684 56.048 -0.087 0.000 1.121 94 H CB 2.169 31.958 29.762 0.046 0.000 1.854 94 H HN 0.547 nan 8.280 nan 0.000 0.551 95 N N -0.660 118.125 118.700 0.142 0.000 3.449 95 N HA 0.438 5.217 4.740 0.065 0.000 0.312 95 N C -1.714 173.701 175.510 -0.159 0.000 1.582 95 N CA -0.691 52.181 53.050 -0.297 0.000 0.850 95 N CB 1.800 40.142 38.487 -0.242 0.000 1.822 95 N HN 0.357 nan 8.380 nan 0.000 0.577 96 V N -0.503 119.162 119.914 -0.416 0.000 2.777 96 V HA 0.495 4.653 4.120 0.065 0.000 0.306 96 V C -1.950 173.891 176.094 -0.421 0.000 1.112 96 V CA -0.597 61.511 62.300 -0.320 0.000 0.917 96 V CB 1.777 33.282 31.823 -0.530 0.000 1.018 96 V HN 0.914 nan 8.190 nan 0.000 0.426 97 D N 5.849 125.995 120.400 -0.423 0.000 2.441 97 D HA 0.374 5.053 4.640 0.065 0.000 0.231 97 D C -0.999 175.061 176.300 -0.399 0.000 1.073 97 D CA -0.180 53.606 54.000 -0.357 0.000 0.850 97 D CB 0.764 41.361 40.800 -0.338 0.000 1.062 97 D HN 0.309 nan 8.370 nan 0.000 0.524 98 F N 2.726 122.559 119.950 -0.195 0.000 2.421 98 F HA 0.235 4.800 4.527 0.064 0.000 0.358 98 F C 1.903 177.647 175.800 -0.094 0.000 1.115 98 F CA -0.438 57.461 58.000 -0.168 0.000 1.160 98 F CB 0.984 39.748 39.000 -0.394 0.000 1.123 98 F HN 0.501 nan 8.300 nan 0.000 0.508 99 H N 1.871 120.981 119.070 0.068 0.000 2.545 99 H HA -0.062 4.531 4.556 0.061 0.000 0.282 99 H C 1.819 177.009 175.328 -0.230 0.000 1.020 99 H CA 0.469 56.537 56.048 0.033 0.000 1.243 99 H CB 0.462 30.358 29.762 0.222 0.000 1.377 99 H HN 0.764 nan 8.280 nan 0.000 0.581 100 A N 0.919 123.610 122.820 -0.216 0.000 2.169 100 A HA 0.310 4.669 4.320 0.065 0.000 0.212 100 A C 1.313 178.624 177.584 -0.455 0.000 1.153 100 A CA 0.395 51.989 52.037 -0.737 0.000 0.756 100 A CB 0.085 18.922 19.000 -0.271 0.000 0.813 100 A HN 0.290 nan 8.150 nan 0.000 0.471 101 A N -0.241 122.300 122.820 -0.465 0.000 2.310 101 A HA 0.581 4.940 4.320 0.065 0.000 0.299 101 A C -0.013 177.438 177.584 -0.221 0.000 1.147 101 A CA -0.180 51.537 52.037 -0.533 0.000 0.818 101 A CB 0.265 18.650 19.000 -1.026 0.000 1.096 101 A HN 0.146 nan 8.150 nan 0.000 0.495 102 T N 1.363 115.854 114.554 -0.106 0.000 2.756 102 T HA 0.685 5.074 4.350 0.065 0.000 0.290 102 T C 0.260 174.954 174.700 -0.010 0.000 0.985 102 T CA 0.523 62.595 62.100 -0.046 0.000 0.955 102 T CB 0.879 69.737 68.868 -0.016 0.000 0.930 102 T HN 1.876 nan 8.240 nan 0.000 0.451 103 G N 2.147 110.940 108.800 -0.013 0.000 2.351 103 G HA2 0.241 4.240 3.960 0.065 0.000 0.353 103 G HA3 0.241 4.240 3.960 0.065 0.000 0.353 103 G C -1.046 173.851 174.900 -0.005 0.000 1.358 103 G CA -1.240 43.865 45.100 0.008 0.000 0.995 103 G HN 0.591 nan 8.290 nan 0.000 0.611 104 Q N 0.320 120.118 119.800 -0.003 0.000 3.113 104 Q HA 0.366 4.745 4.340 0.065 0.000 0.355 104 Q C 1.633 177.609 176.000 -0.039 0.000 1.078 104 Q CA 2.509 58.300 55.803 -0.020 0.000 1.197 104 Q CB -0.532 28.193 28.738 -0.022 0.000 0.954 104 Q HN 2.563 nan 8.270 nan 0.000 0.415 105 G N 3.224 112.003 108.800 -0.035 0.000 2.269 105 G HA2 -0.248 3.751 3.960 0.065 0.000 0.277 105 G HA3 -0.248 3.751 3.960 0.065 0.000 0.277 105 G C 0.876 175.741 174.900 -0.058 0.000 1.008 105 G CA 0.744 45.820 45.100 -0.041 0.000 0.774 105 G HN 1.931 nan 8.290 nan 0.000 0.511 106 G N -1.528 107.242 108.800 -0.050 0.000 2.203 106 G HA2 0.230 4.229 3.960 0.065 0.000 0.263 106 G HA3 0.230 4.229 3.960 0.065 0.000 0.263 106 G C 1.840 176.710 174.900 -0.050 0.000 1.012 106 G CA 0.961 46.026 45.100 -0.058 0.000 0.749 106 G HN 2.640 nan 8.290 nan 0.000 0.512 107 G N -2.073 106.660 108.800 -0.113 0.000 2.184 107 G HA2 0.170 4.169 3.960 0.065 0.000 0.206 107 G HA3 0.170 4.169 3.960 0.065 0.000 0.206 107 G C 1.479 176.076 174.900 -0.504 0.000 0.995 107 G CA 1.123 45.991 45.100 -0.387 0.000 0.651 107 G HN 1.926 nan 8.290 nan 0.000 0.511 108 A N 0.552 123.207 122.820 -0.275 0.000 1.902 108 A HA 0.367 4.726 4.320 0.065 0.000 0.217 108 A C 2.816 180.295 177.584 -0.176 0.000 1.181 108 A CA 2.903 54.809 52.037 -0.218 0.000 0.623 108 A CB -0.865 18.071 19.000 -0.108 0.000 0.818 108 A HN 1.775 nan 8.150 nan 0.000 0.443 109 A N -0.245 122.482 122.820 -0.155 0.000 1.873 109 A HA 0.199 4.558 4.320 0.065 0.000 0.215 109 A C 2.463 179.971 177.584 -0.126 0.000 1.186 109 A CA 1.980 53.949 52.037 -0.115 0.000 0.616 109 A CB -0.991 17.948 19.000 -0.102 0.000 0.823 109 A HN 1.115 nan 8.150 nan 0.000 0.442 110 A N -0.542 122.139 122.820 -0.231 0.000 2.121 110 A HA 0.021 4.380 4.320 0.065 0.000 0.218 110 A C 2.009 179.424 177.584 -0.281 0.000 1.154 110 A CA 2.033 53.928 52.037 -0.236 0.000 0.679 110 A CB -0.837 17.987 19.000 -0.293 0.000 0.795 110 A HN 0.775 nan 8.150 nan 0.000 0.458 111 T N -4.554 109.751 114.554 -0.415 0.000 3.129 111 T HA 0.300 4.689 4.350 0.065 0.000 0.267 111 T C 0.154 174.666 174.700 -0.313 0.000 1.018 111 T CA -0.504 61.323 62.100 -0.455 0.000 0.903 111 T CB -0.635 67.716 68.868 -0.861 0.000 1.067 111 T HN 0.164 nan 8.240 nan 0.000 0.549 112 F N 3.902 123.707 119.950 -0.242 0.000 2.518 112 F HA 0.338 4.904 4.527 0.064 0.000 0.375 112 F C -0.252 175.525 175.800 -0.038 0.000 1.097 112 F CA 0.335 58.254 58.000 -0.135 0.000 1.108 112 F CB -0.020 38.916 39.000 -0.107 0.000 1.078 112 F HN 0.022 nan 8.300 nan 0.000 0.564 113 T N 6.762 121.127 114.554 -0.314 0.000 2.809 113 T HA 0.664 5.053 4.350 0.065 0.000 0.284 113 T C -0.017 174.539 174.700 -0.239 0.000 0.992 113 T CA -0.517 61.524 62.100 -0.097 0.000 0.957 113 T CB 1.181 70.185 68.868 0.227 0.000 0.942 113 T HN 0.756 nan 8.240 nan 0.000 0.439 114 A N 4.842 127.565 122.820 -0.162 0.000 2.346 114 A HA 0.637 4.996 4.320 0.065 0.000 0.252 114 A C -2.441 175.089 177.584 -0.090 0.000 1.089 114 A CA -1.513 50.435 52.037 -0.149 0.000 0.797 114 A CB -0.360 18.615 19.000 -0.042 0.000 1.047 114 A HN 0.484 nan 8.150 nan 0.000 0.494 115 P HA 0.272 nan 4.420 nan 0.000 0.268 115 P C 0.860 178.139 177.300 -0.035 0.000 1.204 115 P CA 1.909 64.969 63.100 -0.067 0.000 0.768 115 P CB 0.654 32.305 31.700 -0.082 0.000 0.842 116 G N 1.457 110.242 108.800 -0.024 0.000 2.159 116 G HA2 -0.255 3.743 3.960 0.065 0.000 0.256 116 G HA3 -0.255 3.743 3.960 0.065 0.000 0.256 116 G C 0.307 175.208 174.900 0.002 0.000 0.977 116 G CA -0.139 44.954 45.100 -0.011 0.000 0.652 116 G HN 0.715 nan 8.290 nan 0.000 0.531 117 R N -0.142 120.364 120.500 0.010 0.000 2.902 117 R HA 0.739 5.118 4.340 0.065 0.000 0.258 117 R C -1.005 175.328 176.300 0.055 0.000 1.071 117 R CA -0.021 56.098 56.100 0.032 0.000 1.024 117 R CB 1.393 31.715 30.300 0.037 0.000 1.184 117 R HN 0.096 nan 8.270 nan 0.000 0.492 118 T N 0.739 115.338 114.554 0.075 0.000 2.893 118 T HA 0.437 4.826 4.350 0.065 0.000 0.293 118 T C -1.185 173.598 174.700 0.138 0.000 1.027 118 T CA -0.474 61.690 62.100 0.107 0.000 0.988 118 T CB 1.794 70.707 68.868 0.077 0.000 1.043 118 T HN 0.508 nan 8.240 nan 0.000 0.461 119 S N 1.025 116.848 115.700 0.206 0.000 2.568 119 S HA 0.841 5.350 4.470 0.065 0.000 0.293 119 S C -0.666 174.073 174.600 0.232 0.000 1.089 119 S CA -0.715 57.602 58.200 0.195 0.000 0.945 119 S CB 2.067 65.374 63.200 0.178 0.000 1.077 119 S HN 0.685 nan 8.310 nan 0.000 0.485 120 T N 2.530 117.208 114.554 0.207 0.000 2.912 120 T HA 0.759 5.148 4.350 0.065 0.000 0.299 120 T C -1.280 173.605 174.700 0.308 0.000 1.052 120 T CA -0.521 61.716 62.100 0.228 0.000 0.996 120 T CB 0.772 69.720 68.868 0.133 0.000 1.070 120 T HN 0.583 nan 8.240 nan 0.000 0.465 121 F N 0.560 120.549 119.950 0.064 0.000 2.773 121 F HA 0.766 5.332 4.527 0.064 0.000 0.314 121 F C -1.343 174.482 175.800 0.041 0.000 1.160 121 F CA -0.903 57.130 58.000 0.055 0.000 0.920 121 F CB 1.005 40.047 39.000 0.071 0.000 1.323 121 F HN 0.613 nan 8.300 nan 0.000 0.457 122 S N 1.599 116.904 115.700 -0.658 0.000 2.588 122 S HA 0.909 5.418 4.470 0.065 0.000 0.275 122 S C -1.400 172.876 174.600 -0.541 0.000 1.130 122 S CA -0.583 57.153 58.200 -0.774 0.000 0.855 122 S CB 2.203 65.163 63.200 -0.400 0.000 1.116 122 S HN 1.611 nan 8.310 nan 0.000 0.472 123 F N -1.052 118.548 119.950 -0.583 0.000 2.654 123 F HA 0.762 5.328 4.527 0.066 0.000 0.308 123 F C -1.031 174.612 175.800 -0.263 0.000 1.108 123 F CA -1.105 56.700 58.000 -0.325 0.000 0.957 123 F CB 1.491 40.339 39.000 -0.253 0.000 1.309 123 F HN 0.774 nan 8.300 nan 0.000 0.446 124 K N 2.107 122.497 120.400 -0.016 0.000 2.211 124 K HA 0.745 5.104 4.320 0.065 0.000 0.275 124 K C -0.497 176.136 176.600 0.055 0.000 1.024 124 K CA -0.687 55.545 56.287 -0.091 0.000 0.887 124 K CB 1.484 33.956 32.500 -0.045 0.000 1.084 124 K HN 0.956 nan 8.250 nan 0.000 0.463 125 A N 6.371 129.161 122.820 -0.050 0.000 2.906 125 A HA 0.168 4.527 4.320 0.065 0.000 0.289 125 A C 0.838 178.433 177.584 0.018 0.000 1.675 125 A CA -0.268 51.795 52.037 0.043 0.000 1.372 125 A CB -0.577 18.414 19.000 -0.015 0.000 1.091 125 A HN 0.952 nan 8.150 nan 0.000 0.579 126 L N 0.167 121.407 121.223 0.028 0.000 2.201 126 L HA -0.093 4.286 4.340 0.065 0.000 0.212 126 L C 0.921 177.813 176.870 0.037 0.000 1.105 126 L CA 1.039 55.891 54.840 0.021 0.000 0.775 126 L CB -0.247 41.822 42.059 0.018 0.000 0.913 126 L HN 0.675 nan 8.230 nan 0.000 0.440 127 Q N -0.233 119.600 119.800 0.055 0.000 2.331 127 Q HA 0.367 4.746 4.340 0.065 0.000 0.272 127 Q C -2.430 173.698 176.000 0.212 0.000 1.062 127 Q CA -2.055 53.818 55.803 0.117 0.000 0.806 127 Q CB 2.494 31.314 28.738 0.138 0.000 1.312 127 Q HN -0.149 nan 8.270 nan 0.000 0.431 128 P HA 0.351 nan 4.420 nan 0.000 0.272 128 P C -0.166 177.258 177.300 0.206 0.000 1.230 128 P CA 0.287 63.491 63.100 0.174 0.000 0.788 128 P CB 1.078 32.833 31.700 0.092 0.000 0.949 129 G N 0.226 109.072 108.800 0.077 0.000 2.359 129 G HA2 0.293 4.292 3.960 0.065 0.000 0.293 129 G HA3 0.293 4.292 3.960 0.065 0.000 0.293 129 G C -2.404 172.244 174.900 -0.419 0.000 1.300 129 G CA -0.708 44.226 45.100 -0.275 0.000 0.888 129 G HN 0.624 nan 8.290 nan 0.000 0.541 130 L N 0.890 121.761 121.223 -0.586 0.000 2.324 130 L HA 0.778 5.157 4.340 0.065 0.000 0.274 130 L C -1.361 175.283 176.870 -0.378 0.000 1.012 130 L CA -1.083 53.571 54.840 -0.310 0.000 0.859 130 L CB 0.393 42.380 42.059 -0.120 0.000 1.224 130 L HN 0.509 nan 8.230 nan 0.000 0.429 131 Y N 4.888 125.252 120.300 0.106 0.000 2.360 131 Y HA 0.491 5.082 4.550 0.067 0.000 0.337 131 Y C 0.428 176.397 175.900 0.115 0.000 1.039 131 Y CA -1.055 57.136 58.100 0.151 0.000 1.109 131 Y CB 1.405 39.985 38.460 0.199 0.000 1.201 131 Y HN 0.311 nan 8.280 nan 0.000 0.458 132 I N 3.950 124.637 120.570 0.196 0.000 2.575 132 I HA 0.013 4.222 4.170 0.065 0.000 0.285 132 I C -0.333 175.678 176.117 -0.176 0.000 1.085 132 I CA -0.505 60.766 61.300 -0.049 0.000 1.403 132 I CB 0.446 38.370 38.000 -0.127 0.000 1.409 132 I HN 0.639 nan 8.210 nan 0.000 0.557 133 Y N 3.972 124.187 120.300 -0.141 0.000 2.512 133 Y HA 0.756 5.347 4.550 0.068 0.000 0.348 133 Y C -0.700 175.101 175.900 -0.165 0.000 0.990 133 Y CA -1.231 56.658 58.100 -0.351 0.000 1.033 133 Y CB 1.238 39.413 38.460 -0.475 0.000 1.259 133 Y HN 0.712 nan 8.280 nan 0.000 0.461 134 H N -0.167 118.975 119.070 0.119 0.000 3.003 134 H HA 0.474 5.069 4.556 0.065 0.000 0.327 134 H C -1.435 174.124 175.328 0.384 0.000 1.353 134 H CA -1.609 54.651 56.048 0.353 0.000 1.142 134 H CB 0.632 30.536 29.762 0.236 0.000 1.864 134 H HN 1.131 nan 8.280 nan 0.000 0.529 135 C N 1.221 120.934 119.300 0.690 0.000 2.652 135 C HA 0.721 5.220 4.460 0.065 0.000 0.412 135 C C 1.262 176.494 174.990 0.404 0.000 1.294 135 C CA 0.554 59.854 59.018 0.471 0.000 2.127 135 C CB -0.967 26.999 27.740 0.377 0.000 2.691 135 C HN 0.960 nan 8.230 nan 0.000 0.615 136 A N 4.830 127.759 122.820 0.181 0.000 2.610 136 A HA 0.482 4.841 4.320 0.065 0.000 0.290 136 A C -0.180 177.401 177.584 -0.004 0.000 1.001 136 A CA -0.087 52.032 52.037 0.136 0.000 1.004 136 A CB -0.040 19.031 19.000 0.117 0.000 1.220 136 A HN 0.743 nan 8.150 nan 0.000 0.507 137 V N 1.322 121.107 119.914 -0.215 0.000 2.546 137 V HA 0.513 4.672 4.120 0.065 0.000 0.284 137 V C 1.007 176.936 176.094 -0.275 0.000 1.050 137 V CA -0.164 61.947 62.300 -0.316 0.000 0.981 137 V CB 1.219 32.656 31.823 -0.644 0.000 0.990 137 V HN 0.628 nan 8.190 nan 0.000 0.474 138 A N 7.750 130.551 122.820 -0.032 0.000 2.477 138 A HA 0.493 4.852 4.320 0.065 0.000 0.246 138 A C -1.891 175.795 177.584 0.171 0.000 1.078 138 A CA -0.901 51.175 52.037 0.065 0.000 0.770 138 A CB -0.210 18.828 19.000 0.063 0.000 1.011 138 A HN 0.699 nan 8.150 nan 0.000 0.494 139 P HA 0.197 nan 4.420 nan 0.000 0.287 139 P C 0.979 178.400 177.300 0.201 0.000 1.307 139 P CA -0.327 62.875 63.100 0.170 0.000 0.777 139 P CB 1.103 32.886 31.700 0.139 0.000 0.883 140 V N 4.385 124.372 119.914 0.120 0.000 2.278 140 V HA -0.284 3.875 4.120 0.065 0.000 0.251 140 V C 2.747 178.901 176.094 0.100 0.000 1.062 140 V CA 2.811 65.180 62.300 0.115 0.000 1.038 140 V CB -1.704 30.169 31.823 0.084 0.000 0.646 140 V HN 0.728 nan 8.190 nan 0.000 0.447 141 G N -1.390 107.436 108.800 0.043 0.000 2.450 141 G HA2 -0.340 3.659 3.960 0.065 0.000 0.220 141 G HA3 -0.340 3.659 3.960 0.065 0.000 0.220 141 G C 1.625 176.474 174.900 -0.085 0.000 1.130 141 G CA 1.247 46.338 45.100 -0.014 0.000 0.760 141 G HN 0.482 nan 8.290 nan 0.000 0.557 142 M N -0.668 118.858 119.600 -0.123 0.000 2.156 142 M HA 0.009 4.528 4.480 0.065 0.000 0.264 142 M C 2.390 178.461 176.300 -0.383 0.000 1.067 142 M CA 1.140 56.128 55.300 -0.519 0.000 1.131 142 M CB -0.214 32.089 32.600 -0.496 0.000 1.368 142 M HN 0.290 nan 8.290 nan 0.000 0.416 143 H N -0.155 118.896 119.070 -0.032 0.000 2.387 143 H HA -0.120 4.474 4.556 0.064 0.000 0.299 143 H C 2.065 177.454 175.328 0.102 0.000 1.090 143 H CA 1.957 58.136 56.048 0.218 0.000 1.332 143 H CB -0.123 29.840 29.762 0.335 0.000 1.386 143 H HN 0.450 nan 8.280 nan 0.000 0.516 144 I N 0.495 121.162 120.570 0.161 0.000 2.286 144 I HA -0.170 4.039 4.170 0.065 0.000 0.245 144 I C 2.820 178.991 176.117 0.089 0.000 1.104 144 I CA 0.776 62.176 61.300 0.166 0.000 1.397 144 I CB -0.210 37.812 38.000 0.037 0.000 1.072 144 I HN 0.135 nan 8.210 nan 0.000 0.417 145 A N 0.701 123.463 122.820 -0.097 0.000 2.019 145 A HA -0.180 4.179 4.320 0.065 0.000 0.219 145 A C 1.861 179.310 177.584 -0.224 0.000 1.164 145 A CA 1.635 53.564 52.037 -0.180 0.000 0.644 145 A CB -0.563 18.376 19.000 -0.101 0.000 0.805 145 A HN 0.408 nan 8.150 nan 0.000 0.449 146 N N -0.989 117.580 118.700 -0.219 0.000 2.461 146 N HA 0.129 4.908 4.740 0.065 0.000 0.188 146 N C 1.089 176.722 175.510 0.205 0.000 1.134 146 N CA 1.141 54.147 53.050 -0.074 0.000 0.878 146 N CB 0.463 38.542 38.487 -0.680 0.000 0.972 146 N HN 0.662 nan 8.380 nan 0.000 0.456 147 G N -0.110 108.730 108.800 0.067 0.000 2.205 147 G HA2 -0.188 3.811 3.960 0.065 0.000 0.180 147 G HA3 -0.188 3.811 3.960 0.065 0.000 0.180 147 G C 0.026 174.630 174.900 -0.492 0.000 1.004 147 G CA -0.450 44.574 45.100 -0.127 0.000 0.670 147 G HN 0.185 nan 8.290 nan 0.000 0.496 148 M N 1.396 120.875 119.600 -0.202 0.000 3.011 148 M HA 0.516 5.035 4.480 0.065 0.000 0.292 148 M C -0.132 176.356 176.300 0.314 0.000 1.440 148 M CA 0.019 55.237 55.300 -0.138 0.000 1.552 148 M CB -0.757 31.744 32.600 -0.164 0.000 1.187 148 M HN 0.449 nan 8.290 nan 0.000 0.520 149 Y N -0.986 119.573 120.300 0.433 0.000 2.662 149 Y HA 0.865 5.460 4.550 0.074 0.000 0.334 149 Y C -0.547 175.301 175.900 -0.086 0.000 1.185 149 Y CA -1.452 56.774 58.100 0.209 0.000 1.074 149 Y CB 0.624 39.139 38.460 0.092 0.000 1.330 149 Y HN 0.422 nan 8.280 nan 0.000 0.458 150 G N 0.826 109.314 108.800 -0.519 0.000 2.634 150 G HA2 0.647 4.646 3.960 0.065 0.000 0.309 150 G HA3 0.647 4.646 3.960 0.065 0.000 0.309 150 G C -2.436 172.074 174.900 -0.650 0.000 1.299 150 G CA -1.200 43.535 45.100 -0.609 0.000 0.798 150 G HN 0.741 nan 8.290 nan 0.000 0.490 151 L N 0.246 121.386 121.223 -0.137 0.000 2.381 151 L HA 0.700 5.079 4.340 0.065 0.000 0.268 151 L C -0.953 176.034 176.870 0.194 0.000 0.997 151 L CA -0.882 53.988 54.840 0.051 0.000 0.818 151 L CB 2.486 44.609 42.059 0.107 0.000 1.310 151 L HN 0.545 nan 8.230 nan 0.000 0.416 152 I N 3.432 124.170 120.570 0.281 0.000 2.439 152 I HA 0.357 4.566 4.170 0.065 0.000 0.285 152 I C -1.354 174.854 176.117 0.151 0.000 1.021 152 I CA -0.804 60.645 61.300 0.248 0.000 1.091 152 I CB 1.716 39.957 38.000 0.402 0.000 1.242 152 I HN 0.464 nan 8.210 nan 0.000 0.439 153 L N 9.051 130.258 121.223 -0.027 0.000 2.265 153 L HA 0.488 4.867 4.340 0.065 0.000 0.288 153 L C -1.125 175.740 176.870 -0.007 0.000 1.058 153 L CA -0.022 54.769 54.840 -0.081 0.000 0.809 153 L CB 1.429 43.298 42.059 -0.316 0.000 1.179 153 L HN 0.405 nan 8.230 nan 0.000 0.429 154 V N 5.763 125.727 119.914 0.084 0.000 2.294 154 V HA 0.333 4.492 4.120 0.065 0.000 0.272 154 V C 0.319 176.434 176.094 0.036 0.000 1.027 154 V CA -0.692 61.663 62.300 0.091 0.000 0.823 154 V CB 0.693 32.651 31.823 0.224 0.000 1.030 154 V HN 0.782 nan 8.190 nan 0.000 0.457 155 E N 5.804 125.993 120.200 -0.018 0.000 2.404 155 E HA 0.193 4.582 4.350 0.065 0.000 0.261 155 E C -2.344 174.253 176.600 -0.004 0.000 1.074 155 E CA -1.430 54.954 56.400 -0.026 0.000 0.917 155 E CB 0.667 30.337 29.700 -0.051 0.000 0.965 155 E HN 0.434 nan 8.360 nan 0.000 0.433 156 P HA 0.014 nan 4.420 nan 0.000 0.274 156 P C 0.402 177.701 177.300 -0.002 0.000 1.237 156 P CA -0.378 62.733 63.100 0.018 0.000 0.793 156 P CB 0.685 32.405 31.700 0.033 0.000 0.977 157 K N 1.717 122.117 120.400 -0.000 0.000 2.059 157 K HA -0.219 4.140 4.320 0.065 0.000 0.212 157 K C 1.368 177.957 176.600 -0.019 0.000 1.050 157 K CA 2.086 58.364 56.287 -0.014 0.000 0.927 157 K CB -0.696 31.802 32.500 -0.003 0.000 0.714 157 K HN 0.549 nan 8.250 nan 0.000 0.447 158 E N -0.166 120.031 120.200 -0.005 0.000 2.418 158 E HA 0.093 4.481 4.350 0.065 0.000 0.197 158 E C 1.016 177.610 176.600 -0.009 0.000 1.026 158 E CA 0.525 56.923 56.400 -0.004 0.000 0.862 158 E CB -0.140 29.565 29.700 0.008 0.000 0.799 158 E HN 0.430 nan 8.360 nan 0.000 0.518 159 G N -0.309 108.483 108.800 -0.012 0.000 2.685 159 G HA2 -0.185 3.814 3.960 0.065 0.000 0.387 159 G HA3 -0.185 3.814 3.960 0.065 0.000 0.387 159 G C -0.868 174.034 174.900 0.003 0.000 1.324 159 G CA -0.590 44.500 45.100 -0.017 0.000 0.878 159 G HN 0.107 nan 8.290 nan 0.000 0.527 160 L N 0.614 121.837 121.223 0.000 0.000 2.322 160 L HA 0.564 4.943 4.340 0.065 0.000 0.269 160 L C -1.737 175.143 176.870 0.017 0.000 1.012 160 L CA -1.976 52.875 54.840 0.018 0.000 0.815 160 L CB 1.838 43.900 42.059 0.007 0.000 1.295 160 L HN 0.472 nan 8.230 nan 0.000 0.438 161 P HA 0.062 nan 4.420 nan 0.000 0.268 161 P C -0.992 176.307 177.300 -0.001 0.000 1.208 161 P CA -0.297 62.814 63.100 0.018 0.000 0.777 161 P CB 0.321 32.041 31.700 0.033 0.000 0.875 162 K N 1.241 121.635 120.400 -0.010 0.000 2.326 162 K HA 0.337 4.695 4.320 0.065 0.000 0.275 162 K C -0.276 176.303 176.600 -0.035 0.000 1.018 162 K CA -0.106 56.167 56.287 -0.023 0.000 0.962 162 K CB 0.566 33.053 32.500 -0.022 0.000 0.953 162 K HN 0.176 nan 8.250 nan 0.000 0.475 163 V N 2.048 121.930 119.914 -0.054 0.000 2.971 163 V HA 0.061 4.220 4.120 0.065 0.000 0.309 163 V C 0.652 176.689 176.094 -0.095 0.000 1.130 163 V CA -0.728 61.523 62.300 -0.081 0.000 0.964 163 V CB 2.195 33.950 31.823 -0.113 0.000 1.029 163 V HN 0.685 nan 8.190 nan 0.000 0.427 164 D N 1.342 121.680 120.400 -0.104 0.000 2.123 164 D HA 0.006 4.685 4.640 0.065 0.000 0.200 164 D C 0.365 176.576 176.300 -0.150 0.000 0.976 164 D CA 1.341 55.280 54.000 -0.101 0.000 0.831 164 D CB 0.369 41.122 40.800 -0.078 0.000 0.974 164 D HN 0.437 nan 8.370 nan 0.000 0.469 165 K N 0.836 121.102 120.400 -0.224 0.000 2.427 165 K HA 0.471 4.830 4.320 0.065 0.000 0.252 165 K C -0.666 175.609 176.600 -0.542 0.000 0.931 165 K CA -0.436 55.614 56.287 -0.395 0.000 0.793 165 K CB 2.817 35.082 32.500 -0.393 0.000 1.211 165 K HN -0.097 nan 8.250 nan 0.000 0.426 166 E N 1.952 121.757 120.200 -0.658 0.000 2.248 166 E HA 0.485 4.874 4.350 0.065 0.000 0.267 166 E C -1.259 174.989 176.600 -0.586 0.000 0.877 166 E CA -0.640 55.491 56.400 -0.448 0.000 0.759 166 E CB 1.709 31.372 29.700 -0.061 0.000 1.182 166 E HN 0.305 nan 8.360 nan 0.000 0.418 167 F N 1.377 121.401 119.950 0.124 0.000 2.576 167 F HA 0.305 4.870 4.527 0.063 0.000 0.313 167 F C -0.864 175.113 175.800 0.295 0.000 1.078 167 F CA -1.199 56.901 58.000 0.167 0.000 0.921 167 F CB 1.473 40.528 39.000 0.092 0.000 1.232 167 F HN 0.415 nan 8.300 nan 0.000 0.459 168 Y N 4.211 124.707 120.300 0.326 0.000 2.417 168 Y HA 0.707 5.295 4.550 0.063 0.000 0.336 168 Y C -1.317 174.681 175.900 0.164 0.000 0.961 168 Y CA -2.012 56.218 58.100 0.216 0.000 1.215 168 Y CB 0.344 38.895 38.460 0.152 0.000 1.120 168 Y HN 0.437 nan 8.280 nan 0.000 0.499 169 I N 6.478 127.161 120.570 0.187 0.000 2.466 169 I HA 0.462 4.671 4.170 0.065 0.000 0.289 169 I C -1.108 175.010 176.117 0.002 0.000 1.026 169 I CA -0.700 60.597 61.300 -0.006 0.000 1.078 169 I CB 2.105 40.042 38.000 -0.105 0.000 1.249 169 I HN 0.256 nan 8.210 nan 0.000 0.429 170 V N 5.777 125.706 119.914 0.026 0.000 2.447 170 V HA 0.369 4.528 4.120 0.065 0.000 0.292 170 V C -0.165 176.059 176.094 0.217 0.000 1.021 170 V CA -0.654 61.702 62.300 0.093 0.000 0.850 170 V CB 1.473 33.343 31.823 0.078 0.000 1.005 170 V HN 0.750 nan 8.190 nan 0.000 0.426 171 Q N 2.283 122.209 119.800 0.210 0.000 2.354 171 Q HA 0.673 5.052 4.340 0.065 0.000 0.244 171 Q C 0.085 176.085 176.000 0.000 0.000 0.969 171 Q CA 0.082 55.979 55.803 0.157 0.000 0.885 171 Q CB 1.673 30.502 28.738 0.153 0.000 1.241 171 Q HN 0.959 nan 8.270 nan 0.000 0.461 172 G N 2.138 110.956 108.800 0.030 0.000 2.732 172 G HA2 0.286 4.285 3.960 0.065 0.000 0.296 172 G HA3 0.286 4.285 3.960 0.065 0.000 0.296 172 G C -1.908 173.006 174.900 0.023 0.000 1.448 172 G CA -0.723 44.359 45.100 -0.030 0.000 0.911 172 G HN 0.731 nan 8.290 nan 0.000 0.528 173 D N 0.187 120.514 120.400 -0.122 0.000 2.192 173 D HA 0.607 5.286 4.640 0.065 0.000 0.246 173 D C -1.109 175.026 176.300 -0.276 0.000 1.042 173 D CA -0.382 53.558 54.000 -0.100 0.000 0.847 173 D CB 2.199 42.946 40.800 -0.088 0.000 1.186 173 D HN 0.138 nan 8.370 nan 0.000 0.461 174 F N 0.578 120.362 119.950 -0.276 0.000 2.532 174 F HA 0.339 4.905 4.527 0.065 0.000 0.321 174 F C -0.703 174.845 175.800 -0.421 0.000 1.089 174 F CA -1.079 56.797 58.000 -0.206 0.000 0.926 174 F CB 1.799 40.610 39.000 -0.314 0.000 1.168 174 F HN 0.198 nan 8.300 nan 0.000 0.459 175 Y N 1.010 121.434 120.300 0.207 0.000 2.388 175 Y HA 0.433 5.019 4.550 0.060 0.000 0.328 175 Y C 0.152 176.105 175.900 0.087 0.000 0.963 175 Y CA -0.969 57.179 58.100 0.080 0.000 1.240 175 Y CB 1.488 39.898 38.460 -0.083 0.000 1.118 175 Y HN 0.419 nan 8.280 nan 0.000 0.484 176 T N 2.862 117.532 114.554 0.194 0.000 2.902 176 T HA 0.175 4.564 4.350 0.065 0.000 0.283 176 T C 1.221 175.975 174.700 0.090 0.000 1.009 176 T CA -0.877 61.344 62.100 0.203 0.000 1.051 176 T CB 1.549 70.585 68.868 0.280 0.000 0.999 176 T HN 0.704 nan 8.240 nan 0.000 0.474 177 K N 1.842 122.280 120.400 0.065 0.000 2.057 177 K HA 0.002 4.361 4.320 0.065 0.000 0.207 177 K C 1.110 177.725 176.600 0.025 0.000 1.049 177 K CA 0.831 57.128 56.287 0.016 0.000 0.931 177 K CB -0.400 32.105 32.500 0.008 0.000 0.714 177 K HN 0.690 nan 8.250 nan 0.000 0.440 178 G N 1.458 110.289 108.800 0.050 0.000 2.537 178 G HA2 0.149 4.148 3.960 0.065 0.000 0.273 178 G HA3 0.149 4.148 3.960 0.065 0.000 0.273 178 G C -0.908 174.013 174.900 0.035 0.000 1.189 178 G CA -0.668 44.456 45.100 0.040 0.000 0.881 178 G HN 0.370 nan 8.290 nan 0.000 0.535 179 K N 0.334 120.736 120.400 0.003 0.000 2.120 179 K HA 0.340 4.699 4.320 0.065 0.000 0.245 179 K C 0.192 176.752 176.600 -0.067 0.000 1.024 179 K CA -0.870 55.392 56.287 -0.042 0.000 0.906 179 K CB 0.648 33.117 32.500 -0.052 0.000 1.051 179 K HN 0.167 nan 8.250 nan 0.000 0.491 180 K N 0.479 120.751 120.400 -0.213 0.000 2.504 180 K HA -0.092 4.267 4.320 0.065 0.000 0.278 180 K C 0.812 177.336 176.600 -0.126 0.000 1.025 180 K CA 1.817 57.868 56.287 -0.393 0.000 1.093 180 K CB -0.298 31.883 32.500 -0.531 0.000 0.873 180 K HN 0.973 nan 8.250 nan 0.000 0.483 181 G N 2.392 111.204 108.800 0.020 0.000 2.254 181 G HA2 -0.272 3.727 3.960 0.065 0.000 0.225 181 G HA3 -0.272 3.727 3.960 0.065 0.000 0.225 181 G C 0.187 175.128 174.900 0.070 0.000 1.003 181 G CA 0.182 45.316 45.100 0.056 0.000 0.622 181 G HN 0.941 nan 8.290 nan 0.000 0.507 182 A N 1.551 124.413 122.820 0.070 0.000 2.545 182 A HA 0.517 4.876 4.320 0.065 0.000 0.253 182 A C 0.849 178.478 177.584 0.074 0.000 1.074 182 A CA 0.552 52.625 52.037 0.060 0.000 0.760 182 A CB 0.196 19.230 19.000 0.056 0.000 1.005 182 A HN 0.434 nan 8.150 nan 0.000 0.506 183 Q N 0.995 120.826 119.800 0.052 0.000 2.443 183 Q HA 0.491 4.870 4.340 0.065 0.000 0.232 183 Q C 0.889 176.914 176.000 0.041 0.000 1.026 183 Q CA 1.102 56.933 55.803 0.046 0.000 0.924 183 Q CB 0.767 29.525 28.738 0.033 0.000 1.256 183 Q HN 1.805 nan 8.270 nan 0.000 0.519 184 G N -0.264 108.557 108.800 0.035 0.000 2.627 184 G HA2 -0.226 3.772 3.960 0.065 0.000 0.214 184 G HA3 -0.226 3.772 3.960 0.065 0.000 0.214 184 G C -1.228 173.690 174.900 0.030 0.000 1.331 184 G CA -0.408 44.709 45.100 0.028 0.000 0.891 184 G HN 0.529 nan 8.290 nan 0.000 0.539 185 L N 0.765 122.000 121.223 0.019 0.000 2.361 185 L HA 0.561 4.940 4.340 0.065 0.000 0.278 185 L C 0.207 177.086 176.870 0.014 0.000 1.113 185 L CA -0.142 54.703 54.840 0.008 0.000 0.849 185 L CB 0.846 42.899 42.059 -0.009 0.000 1.155 185 L HN 0.539 nan 8.230 nan 0.000 0.452 186 Q N 6.931 126.751 119.800 0.033 0.000 2.348 186 Q HA 0.476 4.855 4.340 0.065 0.000 0.265 186 Q C -2.330 173.693 176.000 0.039 0.000 0.998 186 Q CA -1.924 53.922 55.803 0.071 0.000 0.831 186 Q CB 1.470 30.296 28.738 0.148 0.000 1.251 186 Q HN 0.499 nan 8.270 nan 0.000 0.456 187 P HA 0.099 nan 4.420 nan 0.000 0.274 187 P C -0.348 177.001 177.300 0.083 0.000 1.231 187 P CA -0.521 62.558 63.100 -0.036 0.000 0.790 187 P CB 0.396 32.086 31.700 -0.016 0.000 0.951 188 F N 1.949 121.850 119.950 -0.083 0.000 2.553 188 F HA 0.116 4.680 4.527 0.062 0.000 0.356 188 F C 0.409 176.239 175.800 0.050 0.000 1.142 188 F CA 0.395 58.431 58.000 0.060 0.000 1.322 188 F CB 0.190 39.137 39.000 -0.088 0.000 1.126 188 F HN 0.191 nan 8.300 nan 0.000 0.599 189 D N 6.380 126.250 120.400 -0.883 0.000 2.469 189 D HA 0.096 4.775 4.640 0.065 0.000 0.251 189 D C 0.646 176.358 176.300 -0.980 0.000 1.173 189 D CA -0.388 53.224 54.000 -0.647 0.000 0.882 189 D CB 1.447 42.094 40.800 -0.255 0.000 1.129 189 D HN 0.775 nan 8.370 nan 0.000 0.549 190 M N 3.435 122.607 119.600 -0.712 0.000 2.117 190 M HA -0.143 4.376 4.480 0.065 0.000 0.262 190 M C 0.911 177.062 176.300 -0.247 0.000 1.065 190 M CA 1.777 56.849 55.300 -0.381 0.000 1.114 190 M CB -0.135 32.439 32.600 -0.043 0.000 1.361 190 M HN 0.249 nan 8.290 nan 0.000 0.408 191 D N 0.106 120.400 120.400 -0.178 0.000 2.123 191 D HA -0.164 4.514 4.640 0.065 0.000 0.196 191 D C 1.943 178.183 176.300 -0.100 0.000 0.992 191 D CA 1.411 55.347 54.000 -0.107 0.000 0.833 191 D CB -0.273 40.484 40.800 -0.072 0.000 0.954 191 D HN 0.467 nan 8.370 nan 0.000 0.455 192 K N 0.404 120.743 120.400 -0.101 0.000 2.148 192 K HA 0.033 4.392 4.320 0.065 0.000 0.204 192 K C 2.103 178.702 176.600 -0.000 0.000 1.050 192 K CA 0.905 57.208 56.287 0.026 0.000 0.942 192 K CB 0.012 32.590 32.500 0.130 0.000 0.724 192 K HN 0.025 nan 8.250 nan 0.000 0.446 193 A N 1.074 123.666 122.820 -0.381 0.000 1.877 193 A HA -0.122 4.236 4.320 0.065 0.000 0.216 193 A C 2.363 179.710 177.584 -0.396 0.000 1.186 193 A CA 1.381 52.858 52.037 -0.932 0.000 0.620 193 A CB -0.703 17.876 19.000 -0.701 0.000 0.822 193 A HN 0.054 nan 8.150 nan 0.000 0.443 194 V N -0.139 119.652 119.914 -0.204 0.000 2.343 194 V HA -0.240 3.919 4.120 0.065 0.000 0.247 194 V C 2.919 178.976 176.094 -0.062 0.000 1.051 194 V CA 1.952 64.191 62.300 -0.102 0.000 1.036 194 V CB -1.100 30.686 31.823 -0.063 0.000 0.654 194 V HN 0.604 nan 8.190 nan 0.000 0.451 195 A N -1.419 121.375 122.820 -0.044 0.000 2.168 195 A HA -0.052 4.307 4.320 0.065 0.000 0.215 195 A C 1.010 178.614 177.584 0.033 0.000 1.152 195 A CA 0.719 52.755 52.037 -0.003 0.000 0.716 195 A CB -0.381 18.622 19.000 0.004 0.000 0.794 195 A HN 0.683 nan 8.150 nan 0.000 0.465 196 E N -0.791 119.442 120.200 0.055 0.000 2.358 196 E HA -0.154 4.235 4.350 0.065 0.000 0.246 196 E C -0.927 175.801 176.600 0.213 0.000 1.127 196 E CA 0.525 57.019 56.400 0.156 0.000 0.726 196 E CB -1.508 28.241 29.700 0.082 0.000 1.272 196 E HN 0.763 nan 8.360 nan 0.000 0.390 197 Q N 0.102 120.076 119.800 0.290 0.000 2.907 197 Q HA 0.241 4.620 4.340 0.065 0.000 0.262 197 Q C -2.338 173.702 176.000 0.068 0.000 0.997 197 Q CA -1.479 54.406 55.803 0.137 0.000 0.797 197 Q CB 1.697 30.478 28.738 0.070 0.000 1.228 197 Q HN 0.179 nan 8.270 nan 0.000 0.466 198 P HA 0.091 nan 4.420 nan 0.000 0.274 198 P C 0.264 177.373 177.300 -0.318 0.000 1.237 198 P CA -0.087 62.604 63.100 -0.681 0.000 0.793 198 P CB 1.604 32.814 31.700 -0.817 0.000 0.977 199 E N 0.455 120.485 120.200 -0.283 0.000 2.166 199 E HA 0.042 4.431 4.350 0.065 0.000 0.192 199 E C 0.003 176.329 176.600 -0.457 0.000 0.967 199 E CA 1.107 57.329 56.400 -0.296 0.000 0.840 199 E CB -0.093 29.474 29.700 -0.222 0.000 0.795 199 E HN 0.527 nan 8.360 nan 0.000 0.470 200 Y N -0.501 119.702 120.300 -0.161 0.000 2.446 200 Y HA 0.449 5.037 4.550 0.063 0.000 0.345 200 Y C -0.228 175.617 175.900 -0.092 0.000 0.984 200 Y CA -0.996 57.030 58.100 -0.125 0.000 1.058 200 Y CB 2.099 40.464 38.460 -0.158 0.000 1.220 200 Y HN -0.395 nan 8.280 nan 0.000 0.455 201 V N 4.150 124.088 119.914 0.040 0.000 2.524 201 V HA 0.691 4.850 4.120 0.065 0.000 0.297 201 V C -0.771 175.260 176.094 -0.105 0.000 1.035 201 V CA -0.774 61.511 62.300 -0.026 0.000 0.867 201 V CB 1.406 33.169 31.823 -0.100 0.000 1.004 201 V HN 0.650 nan 8.190 nan 0.000 0.426 202 V N 1.029 120.891 119.914 -0.088 0.000 3.181 202 V HA 0.769 4.928 4.120 0.065 0.000 0.308 202 V C -1.374 174.582 176.094 -0.229 0.000 1.214 202 V CA -0.972 61.214 62.300 -0.190 0.000 1.053 202 V CB 2.489 34.268 31.823 -0.073 0.000 1.069 202 V HN 0.434 nan 8.190 nan 0.000 0.441 203 F N 1.149 121.144 119.950 0.075 0.000 2.415 203 F HA 0.573 5.133 4.527 0.056 0.000 0.348 203 F C 1.002 176.825 175.800 0.039 0.000 1.119 203 F CA -0.493 57.550 58.000 0.071 0.000 1.069 203 F CB 0.653 39.699 39.000 0.077 0.000 1.124 203 F HN 0.847 nan 8.300 nan 0.000 0.472 204 N N 2.018 120.847 118.700 0.214 0.000 2.727 204 N HA -0.209 4.570 4.740 0.065 0.000 0.251 204 N C 1.059 176.543 175.510 -0.043 0.000 1.040 204 N CA 0.180 53.277 53.050 0.078 0.000 0.712 204 N CB -0.906 37.615 38.487 0.058 0.000 0.912 204 N HN 1.167 nan 8.380 nan 0.000 0.545 205 G N -0.598 108.154 108.800 -0.079 0.000 2.322 205 G HA2 -0.363 3.636 3.960 0.065 0.000 0.264 205 G HA3 -0.363 3.636 3.960 0.065 0.000 0.264 205 G C -0.089 174.257 174.900 -0.924 0.000 0.992 205 G CA 1.308 46.116 45.100 -0.487 0.000 0.624 205 G HN 0.746 nan 8.290 nan 0.000 0.543 206 H N -1.254 117.722 119.070 -0.157 0.000 2.961 206 H HA 0.477 5.072 4.556 0.066 0.000 0.371 206 H C -0.317 174.954 175.328 -0.094 0.000 1.190 206 H CA -0.565 55.381 56.048 -0.170 0.000 1.138 206 H CB 1.629 31.305 29.762 -0.144 0.000 1.816 206 H HN 0.124 nan 8.280 nan 0.000 0.551 207 V N 1.344 121.278 119.914 0.033 0.000 2.599 207 V HA 0.148 4.307 4.120 0.065 0.000 0.300 207 V C 1.434 177.566 176.094 0.063 0.000 1.034 207 V CA 1.658 63.989 62.300 0.050 0.000 1.115 207 V CB 0.572 32.441 31.823 0.077 0.000 0.934 207 V HN 1.203 nan 8.190 nan 0.000 0.485 208 G N 4.037 112.877 108.800 0.065 0.000 2.184 208 G HA2 -0.262 3.737 3.960 0.065 0.000 0.264 208 G HA3 -0.262 3.737 3.960 0.065 0.000 0.264 208 G C 1.032 175.970 174.900 0.064 0.000 0.975 208 G CA 0.526 45.662 45.100 0.059 0.000 0.642 208 G HN 1.417 nan 8.290 nan 0.000 0.536 209 A N -0.575 122.302 122.820 0.095 0.000 2.032 209 A HA 0.282 4.641 4.320 0.065 0.000 0.221 209 A C 1.861 179.492 177.584 0.077 0.000 1.165 209 A CA 1.772 53.870 52.037 0.101 0.000 0.645 209 A CB -0.157 18.941 19.000 0.164 0.000 0.807 209 A HN 1.074 nan 8.150 nan 0.000 0.453 210 L N -0.647 120.627 121.223 0.085 0.000 3.288 210 L HA 0.258 4.637 4.340 0.065 0.000 0.293 210 L C -0.415 176.475 176.870 0.034 0.000 1.294 210 L CA -0.343 54.527 54.840 0.049 0.000 1.006 210 L CB 0.685 42.769 42.059 0.043 0.000 1.407 210 L HN 0.065 nan 8.230 nan 0.000 0.592 211 T N -1.169 113.409 114.554 0.040 0.000 2.865 211 T HA 0.714 5.103 4.350 0.065 0.000 0.294 211 T C 0.565 175.279 174.700 0.024 0.000 1.119 211 T CA 0.267 62.386 62.100 0.032 0.000 1.007 211 T CB 2.364 71.259 68.868 0.045 0.000 1.225 211 T HN 0.381 nan 8.240 nan 0.000 0.515 212 G N 1.691 110.504 108.800 0.020 0.000 2.591 212 G HA2 -0.302 3.697 3.960 0.065 0.000 0.298 212 G HA3 -0.302 3.697 3.960 0.065 0.000 0.298 212 G C 0.527 175.436 174.900 0.015 0.000 1.195 212 G CA 0.771 45.881 45.100 0.017 0.000 0.989 212 G HN 0.723 nan 8.290 nan 0.000 0.551 213 D N 1.648 122.056 120.400 0.012 0.000 2.310 213 D HA -0.019 4.660 4.640 0.065 0.000 0.212 213 D C 1.805 178.113 176.300 0.014 0.000 0.965 213 D CA 1.051 55.058 54.000 0.012 0.000 0.879 213 D CB -0.171 40.633 40.800 0.007 0.000 0.921 213 D HN 0.373 nan 8.370 nan 0.000 0.510 214 N N 0.393 119.102 118.700 0.014 0.000 2.235 214 N HA 0.139 4.918 4.740 0.065 0.000 0.209 214 N C 0.272 175.790 175.510 0.013 0.000 1.122 214 N CA -0.094 52.966 53.050 0.017 0.000 0.845 214 N CB 0.622 39.120 38.487 0.018 0.000 1.004 214 N HN 0.008 nan 8.380 nan 0.000 0.499 215 A N 0.876 123.701 122.820 0.008 0.000 2.507 215 A HA 0.252 4.611 4.320 0.065 0.000 0.235 215 A C 0.663 178.229 177.584 -0.031 0.000 1.070 215 A CA -0.080 51.950 52.037 -0.011 0.000 0.768 215 A CB 0.212 19.213 19.000 0.003 0.000 1.011 215 A HN 0.249 nan 8.150 nan 0.000 0.502 216 L N 0.843 121.997 121.223 -0.115 0.000 2.466 216 L HA 0.376 4.755 4.340 0.065 0.000 0.257 216 L C 0.540 177.376 176.870 -0.057 0.000 1.189 216 L CA -0.014 54.697 54.840 -0.214 0.000 0.813 216 L CB 0.369 41.969 42.059 -0.766 0.000 1.118 216 L HN 0.684 nan 8.230 nan 0.000 0.471 217 K N 0.726 121.182 120.400 0.093 0.000 2.426 217 K HA 0.867 5.226 4.320 0.065 0.000 0.251 217 K C -1.208 175.550 176.600 0.263 0.000 0.941 217 K CA -0.694 55.686 56.287 0.156 0.000 0.808 217 K CB 2.548 35.125 32.500 0.128 0.000 1.265 217 K HN 0.714 nan 8.250 nan 0.000 0.432 218 A N 0.553 123.486 122.820 0.189 0.000 2.581 218 A HA 0.777 5.136 4.320 0.065 0.000 0.290 218 A C -1.670 175.979 177.584 0.110 0.000 1.119 218 A CA -0.769 51.366 52.037 0.163 0.000 0.670 218 A CB 1.475 20.586 19.000 0.186 0.000 1.280 218 A HN 0.612 nan 8.150 nan 0.000 0.425 219 K N 0.041 120.487 120.400 0.077 0.000 2.318 219 K HA 0.900 5.259 4.320 0.065 0.000 0.249 219 K C 0.170 176.803 176.600 0.055 0.000 0.942 219 K CA -0.286 56.039 56.287 0.064 0.000 0.808 219 K CB 1.376 33.904 32.500 0.046 0.000 1.189 219 K HN 2.474 nan 8.250 nan 0.000 0.428 220 A N 0.039 122.896 122.820 0.061 0.000 2.565 220 A HA 0.471 4.830 4.320 0.065 0.000 0.237 220 A C 1.697 179.302 177.584 0.035 0.000 1.053 220 A CA 1.534 53.604 52.037 0.055 0.000 0.755 220 A CB -0.931 18.106 19.000 0.061 0.000 0.980 220 A HN 2.555 nan 8.150 nan 0.000 0.506 221 G N 1.330 110.147 108.800 0.027 0.000 2.258 221 G HA2 -0.199 3.800 3.960 0.065 0.000 0.233 221 G HA3 -0.199 3.800 3.960 0.065 0.000 0.233 221 G C 0.117 175.018 174.900 0.002 0.000 1.006 221 G CA 0.341 45.451 45.100 0.016 0.000 0.620 221 G HN 0.893 nan 8.290 nan 0.000 0.511 222 E N 1.548 121.746 120.200 -0.003 0.000 2.383 222 E HA 0.499 4.888 4.350 0.065 0.000 0.264 222 E C 0.721 177.286 176.600 -0.058 0.000 1.050 222 E CA 0.582 56.966 56.400 -0.027 0.000 0.896 222 E CB 0.476 30.161 29.700 -0.024 0.000 0.982 222 E HN 0.542 nan 8.360 nan 0.000 0.424 223 T N 1.415 115.921 114.554 -0.080 0.000 2.817 223 T HA 0.434 4.822 4.350 0.065 0.000 0.293 223 T C -0.105 174.473 174.700 -0.203 0.000 0.964 223 T CA -0.522 61.508 62.100 -0.118 0.000 1.085 223 T CB 0.522 69.339 68.868 -0.085 0.000 0.921 223 T HN 0.132 nan 8.240 nan 0.000 0.502 224 V N 3.629 123.335 119.914 -0.348 0.000 2.628 224 V HA 0.752 4.911 4.120 0.065 0.000 0.306 224 V C 0.072 175.876 176.094 -0.483 0.000 1.045 224 V CA -1.039 60.978 62.300 -0.472 0.000 0.905 224 V CB 1.808 33.192 31.823 -0.732 0.000 0.997 224 V HN 0.976 nan 8.190 nan 0.000 0.436 225 R N 4.077 124.352 120.500 -0.375 0.000 2.532 225 R HA 0.673 5.052 4.340 0.065 0.000 0.297 225 R C -1.562 174.537 176.300 -0.336 0.000 0.984 225 R CA -0.592 55.287 56.100 -0.369 0.000 0.884 225 R CB 1.781 31.834 30.300 -0.413 0.000 1.182 225 R HN 0.753 nan 8.270 nan 0.000 0.442 226 M N 4.443 123.881 119.600 -0.271 0.000 2.243 226 M HA 0.333 4.852 4.480 0.065 0.000 0.324 226 M C -1.333 174.785 176.300 -0.302 0.000 1.031 226 M CA -0.768 54.461 55.300 -0.118 0.000 0.949 226 M CB 1.987 34.647 32.600 0.101 0.000 1.615 226 M HN 0.441 nan 8.290 nan 0.000 0.430 227 Y N 2.474 122.770 120.300 -0.006 0.000 2.535 227 Y HA 0.394 4.982 4.550 0.064 0.000 0.349 227 Y C -0.097 175.781 175.900 -0.035 0.000 0.992 227 Y CA -0.729 57.345 58.100 -0.043 0.000 1.248 227 Y CB 0.507 38.955 38.460 -0.021 0.000 1.124 227 Y HN 0.313 nan 8.280 nan 0.000 0.520 228 V N 3.740 123.618 119.914 -0.059 0.000 2.350 228 V HA 0.645 4.804 4.120 0.065 0.000 0.276 228 V C 0.568 176.612 176.094 -0.085 0.000 1.028 228 V CA -0.694 61.491 62.300 -0.192 0.000 0.860 228 V CB 0.998 32.465 31.823 -0.594 0.000 0.990 228 V HN 0.888 nan 8.190 nan 0.000 0.453 229 G N 2.659 111.453 108.800 -0.010 0.000 2.471 229 G HA2 0.559 4.558 3.960 0.065 0.000 0.332 229 G HA3 0.559 4.558 3.960 0.065 0.000 0.332 229 G C -0.822 174.067 174.900 -0.017 0.000 1.176 229 G CA -0.615 44.492 45.100 0.012 0.000 0.949 229 G HN 0.598 nan 8.290 nan 0.000 0.488 230 N N -0.427 118.245 118.700 -0.047 0.000 2.607 230 N HA 0.304 5.082 4.740 0.065 0.000 0.271 230 N C 0.873 176.262 175.510 -0.202 0.000 1.142 230 N CA -0.058 52.942 53.050 -0.083 0.000 0.810 230 N CB 1.359 39.835 38.487 -0.019 0.000 1.306 230 N HN 0.497 nan 8.380 nan 0.000 0.536 231 G N 1.046 109.564 108.800 -0.471 0.000 2.744 231 G HA2 0.352 4.351 3.960 0.065 0.000 0.211 231 G HA3 0.352 4.351 3.960 0.065 0.000 0.211 231 G C 0.926 175.508 174.900 -0.531 0.000 1.143 231 G CA 0.468 45.103 45.100 -0.775 0.000 0.788 231 G HN 1.002 nan 8.290 nan 0.000 0.534 232 G N 0.580 109.179 108.800 -0.334 0.000 2.531 232 G HA2 -0.274 3.725 3.960 0.065 0.000 0.274 232 G HA3 -0.274 3.725 3.960 0.065 0.000 0.274 232 G C -0.795 173.997 174.900 -0.179 0.000 1.159 232 G CA 0.361 45.354 45.100 -0.179 0.000 0.969 232 G HN 0.216 nan 8.290 nan 0.000 0.554 233 P HA -0.026 nan 4.420 nan 0.000 0.215 233 P C 1.444 178.727 177.300 -0.028 0.000 1.153 233 P CA 2.131 65.191 63.100 -0.067 0.000 0.853 233 P CB -0.104 31.567 31.700 -0.049 0.000 0.788 234 N N -1.551 117.173 118.700 0.039 0.000 2.463 234 N HA 0.109 4.888 4.740 0.065 0.000 0.183 234 N C 0.832 176.372 175.510 0.050 0.000 1.064 234 N CA 0.168 53.247 53.050 0.049 0.000 0.879 234 N CB -0.006 38.533 38.487 0.088 0.000 1.148 234 N HN 0.151 nan 8.380 nan 0.000 0.451 235 L N 1.340 122.596 121.223 0.055 0.000 2.476 235 L HA 0.263 4.642 4.340 0.065 0.000 0.255 235 L C 0.113 177.005 176.870 0.037 0.000 1.218 235 L CA -0.272 54.595 54.840 0.045 0.000 0.819 235 L CB 0.768 42.848 42.059 0.035 0.000 1.119 235 L HN -0.249 nan 8.230 nan 0.000 0.485 236 V N 0.566 120.512 119.914 0.053 0.000 2.531 236 V HA 0.218 4.376 4.120 0.065 0.000 0.301 236 V C -0.089 176.062 176.094 0.094 0.000 1.034 236 V CA -0.419 61.921 62.300 0.066 0.000 0.865 236 V CB 1.842 33.704 31.823 0.066 0.000 0.995 236 V HN 0.776 nan 8.190 nan 0.000 0.424 237 S N 2.925 118.699 115.700 0.123 0.000 2.499 237 S HA 0.349 4.858 4.470 0.065 0.000 0.279 237 S C 0.335 175.077 174.600 0.237 0.000 1.219 237 S CA -0.371 57.944 58.200 0.192 0.000 1.062 237 S CB 0.962 64.317 63.200 0.258 0.000 0.978 237 S HN 0.728 nan 8.310 nan 0.000 0.489 238 S N 5.228 121.075 115.700 0.245 0.000 3.489 238 S HA 0.281 4.790 4.470 0.065 0.000 0.227 238 S C -0.473 174.340 174.600 0.355 0.000 1.360 238 S CA -0.470 57.883 58.200 0.255 0.000 0.934 238 S CB -0.720 62.598 63.200 0.197 0.000 1.410 238 S HN 0.666 nan 8.310 nan 0.000 0.483 239 F N 3.839 123.950 119.950 0.268 0.000 2.543 239 F HA 0.303 4.859 4.527 0.048 0.000 0.375 239 F C 0.332 176.416 175.800 0.473 0.000 1.075 239 F CA 0.216 58.419 58.000 0.338 0.000 1.225 239 F CB 0.218 39.377 39.000 0.264 0.000 1.099 239 F HN 0.548 nan 8.300 nan 0.000 0.561 240 H N 3.315 122.138 119.070 -0.412 0.000 3.012 240 H HA 0.645 5.239 4.556 0.062 0.000 0.367 240 H C -1.917 173.103 175.328 -0.514 0.000 1.211 240 H CA -0.858 55.003 56.048 -0.312 0.000 1.139 240 H CB 1.706 31.446 29.762 -0.036 0.000 1.838 240 H HN 0.337 nan 8.280 nan 0.000 0.550 241 V N 5.707 124.935 119.914 -1.144 0.000 2.350 241 V HA 0.255 4.414 4.120 0.065 0.000 0.285 241 V C 0.275 175.815 176.094 -0.923 0.000 1.014 241 V CA -0.671 61.146 62.300 -0.804 0.000 0.831 241 V CB 0.950 32.400 31.823 -0.622 0.000 1.000 241 V HN 0.672 nan 8.190 nan 0.000 0.433 242 I N 4.796 125.107 120.570 -0.433 0.000 2.741 242 I HA 0.266 4.475 4.170 0.065 0.000 0.288 242 I C 1.478 177.570 176.117 -0.041 0.000 1.192 242 I CA 1.496 62.730 61.300 -0.109 0.000 1.426 242 I CB 0.223 38.252 38.000 0.048 0.000 1.367 242 I HN 0.943 nan 8.210 nan 0.000 0.563 243 G N 3.905 112.705 108.800 -0.000 0.000 2.175 243 G HA2 -0.231 3.768 3.960 0.065 0.000 0.244 243 G HA3 -0.231 3.768 3.960 0.065 0.000 0.244 243 G C -0.101 174.870 174.900 0.118 0.000 0.982 243 G CA 0.156 45.325 45.100 0.115 0.000 0.641 243 G HN 0.614 nan 8.290 nan 0.000 0.527 244 E N -0.575 119.511 120.200 -0.189 0.000 2.433 244 E HA 0.827 5.216 4.350 0.065 0.000 0.273 244 E C -0.637 175.670 176.600 -0.488 0.000 0.950 244 E CA -0.845 55.322 56.400 -0.387 0.000 0.796 244 E CB 1.459 30.699 29.700 -0.768 0.000 1.330 244 E HN 0.322 nan 8.360 nan 0.000 0.455 245 I N 2.027 122.360 120.570 -0.394 0.000 2.582 245 I HA 0.359 4.568 4.170 0.065 0.000 0.292 245 I C -0.577 175.440 176.117 -0.167 0.000 1.066 245 I CA -0.856 60.241 61.300 -0.339 0.000 1.053 245 I CB 1.601 39.522 38.000 -0.133 0.000 1.241 245 I HN 0.430 nan 8.210 nan 0.000 0.421 246 F N 4.461 124.402 119.950 -0.015 0.000 2.466 246 F HA 0.077 4.634 4.527 0.051 0.000 0.363 246 F C 1.305 177.158 175.800 0.089 0.000 1.109 246 F CA -0.524 57.528 58.000 0.086 0.000 1.161 246 F CB 0.458 39.524 39.000 0.110 0.000 1.117 246 F HN 0.557 nan 8.300 nan 0.000 0.539 247 D N 2.601 123.185 120.400 0.306 0.000 2.117 247 D HA -0.076 4.603 4.640 0.065 0.000 0.197 247 D C 0.508 176.888 176.300 0.134 0.000 0.987 247 D CA 1.597 55.701 54.000 0.173 0.000 0.829 247 D CB 0.252 41.139 40.800 0.144 0.000 0.961 247 D HN 0.472 nan 8.370 nan 0.000 0.460 248 K N -0.181 120.306 120.400 0.146 0.000 2.469 248 K HA 0.575 4.934 4.320 0.065 0.000 0.254 248 K C -1.238 175.400 176.600 0.063 0.000 0.939 248 K CA -0.665 55.656 56.287 0.056 0.000 0.812 248 K CB 3.677 36.169 32.500 -0.012 0.000 1.301 248 K HN -0.295 nan 8.250 nan 0.000 0.433 249 V N 2.722 122.638 119.914 0.003 0.000 2.569 249 V HA 0.237 4.396 4.120 0.065 0.000 0.301 249 V C -1.455 174.629 176.094 -0.017 0.000 1.044 249 V CA -0.914 61.398 62.300 0.019 0.000 0.874 249 V CB 1.200 33.057 31.823 0.057 0.000 1.002 249 V HN 0.631 nan 8.190 nan 0.000 0.424 250 Y N 3.553 123.824 120.300 -0.049 0.000 2.613 250 Y HA 0.285 4.871 4.550 0.060 0.000 0.354 250 Y C 0.680 176.564 175.900 -0.027 0.000 1.063 250 Y CA -0.358 57.721 58.100 -0.034 0.000 1.384 250 Y CB 0.837 39.268 38.460 -0.047 0.000 1.199 250 Y HN 0.446 nan 8.280 nan 0.000 0.517 251 V N 4.776 124.735 119.914 0.075 0.000 2.506 251 V HA -0.178 3.981 4.120 0.065 0.000 0.296 251 V C 0.819 176.953 176.094 0.066 0.000 1.004 251 V CA 0.295 62.632 62.300 0.062 0.000 1.150 251 V CB -0.432 31.416 31.823 0.041 0.000 0.911 251 V HN 0.907 nan 8.190 nan 0.000 0.476 252 E N 3.319 123.554 120.200 0.058 0.000 2.805 252 E HA -0.330 4.059 4.350 0.065 0.000 0.266 252 E C 1.299 177.916 176.600 0.029 0.000 1.092 252 E CA 0.568 56.996 56.400 0.046 0.000 0.781 252 E CB -1.459 28.271 29.700 0.050 0.000 1.379 252 E HN 1.496 nan 8.360 nan 0.000 0.433 253 G N -1.457 107.363 108.800 0.034 0.000 2.179 253 G HA2 -0.312 3.687 3.960 0.065 0.000 0.260 253 G HA3 -0.312 3.687 3.960 0.065 0.000 0.260 253 G C 0.533 175.429 174.900 -0.007 0.000 0.977 253 G CA 0.449 45.541 45.100 -0.013 0.000 0.641 253 G HN 0.741 nan 8.290 nan 0.000 0.533 254 G N -0.722 108.113 108.800 0.059 0.000 2.509 254 G HA2 0.507 4.506 3.960 0.065 0.000 0.269 254 G HA3 0.507 4.506 3.960 0.065 0.000 0.269 254 G C 0.887 175.886 174.900 0.166 0.000 1.416 254 G CA 0.566 45.712 45.100 0.077 0.000 1.052 254 G HN 0.427 nan 8.290 nan 0.000 0.542 255 K N -1.517 118.959 120.400 0.127 0.000 2.228 255 K HA 0.072 4.431 4.320 0.065 0.000 0.202 255 K C 0.969 177.596 176.600 0.046 0.000 1.051 255 K CA -0.208 56.157 56.287 0.130 0.000 0.960 255 K CB -0.277 32.275 32.500 0.086 0.000 0.743 255 K HN 0.185 nan 8.250 nan 0.000 0.458 256 L N 2.332 123.570 121.223 0.024 0.000 2.513 256 L HA 0.133 4.512 4.340 0.065 0.000 0.272 256 L C -0.652 176.158 176.870 -0.100 0.000 1.187 256 L CA 0.734 55.559 54.840 -0.025 0.000 0.895 256 L CB 0.363 42.423 42.059 0.002 0.000 1.147 256 L HN 0.074 nan 8.230 nan 0.000 0.483 257 I N 5.783 126.257 120.570 -0.160 0.000 2.339 257 I HA 0.285 4.494 4.170 0.065 0.000 0.290 257 I C 0.157 176.202 176.117 -0.120 0.000 0.994 257 I CA -0.349 60.805 61.300 -0.244 0.000 1.191 257 I CB 1.185 38.967 38.000 -0.363 0.000 1.343 257 I HN 0.685 nan 8.210 nan 0.000 0.458 258 N N 5.070 123.724 118.700 -0.077 0.000 2.477 258 N HA 0.490 5.269 4.740 0.065 0.000 0.284 258 N C -1.086 174.424 175.510 0.000 0.000 1.182 258 N CA -0.567 52.473 53.050 -0.015 0.000 0.949 258 N CB 1.477 39.979 38.487 0.025 0.000 1.204 258 N HN 0.559 nan 8.380 nan 0.000 0.526 259 E N 0.196 120.413 120.200 0.028 0.000 2.383 259 E HA 0.249 4.638 4.350 0.065 0.000 0.275 259 E C -1.336 175.304 176.600 0.066 0.000 0.918 259 E CA -0.795 55.634 56.400 0.048 0.000 0.764 259 E CB 1.717 31.430 29.700 0.023 0.000 1.252 259 E HN 0.688 nan 8.360 nan 0.000 0.449 260 N N -0.283 118.468 118.700 0.085 0.000 2.727 260 N HA -0.156 4.623 4.740 0.065 0.000 0.251 260 N C -1.292 174.259 175.510 0.068 0.000 1.040 260 N CA -0.032 53.057 53.050 0.065 0.000 0.712 260 N CB -0.844 37.665 38.487 0.037 0.000 0.912 260 N HN 0.048 nan 8.380 nan 0.000 0.545 261 V N 1.180 121.169 119.914 0.125 0.000 2.459 261 V HA 0.152 4.311 4.120 0.065 0.000 0.295 261 V C 1.376 177.499 176.094 0.048 0.000 1.029 261 V CA -0.428 61.954 62.300 0.137 0.000 0.874 261 V CB 1.832 33.803 31.823 0.247 0.000 0.985 261 V HN 0.378 nan 8.190 nan 0.000 0.438 262 Q N 2.898 122.689 119.800 -0.014 0.000 2.250 262 Q HA 0.114 4.493 4.340 0.065 0.000 0.200 262 Q C 0.723 176.707 176.000 -0.027 0.000 0.941 262 Q CA 0.841 56.580 55.803 -0.106 0.000 0.872 262 Q CB 0.636 29.328 28.738 -0.077 0.000 0.965 262 Q HN 0.604 nan 8.270 nan 0.000 0.480 263 S N 0.512 116.275 115.700 0.105 0.000 2.649 263 S HA 0.381 4.889 4.470 0.065 0.000 0.274 263 S C -0.912 173.865 174.600 0.295 0.000 1.176 263 S CA -0.543 57.797 58.200 0.234 0.000 0.988 263 S CB 1.788 65.017 63.200 0.047 0.000 1.071 263 S HN 0.323 nan 8.310 nan 0.000 0.478 264 T N 3.206 118.018 114.554 0.430 0.000 2.888 264 T HA 0.615 5.004 4.350 0.065 0.000 0.284 264 T C -0.055 174.802 174.700 0.261 0.000 1.017 264 T CA -0.943 61.339 62.100 0.302 0.000 1.022 264 T CB 0.808 69.831 68.868 0.258 0.000 1.013 264 T HN 0.561 nan 8.240 nan 0.000 0.465 265 I N 2.718 123.395 120.570 0.177 0.000 2.416 265 I HA 0.206 4.415 4.170 0.065 0.000 0.288 265 I C -0.157 176.037 176.117 0.128 0.000 1.051 265 I CA -0.582 60.808 61.300 0.149 0.000 1.375 265 I CB 0.853 38.917 38.000 0.107 0.000 1.407 265 I HN 0.477 nan 8.210 nan 0.000 0.516 266 V N 9.373 129.365 119.914 0.130 0.000 2.293 266 V HA 0.262 4.421 4.120 0.065 0.000 0.275 266 V C -2.124 174.013 176.094 0.072 0.000 1.021 266 V CA -1.788 60.561 62.300 0.083 0.000 0.815 266 V CB 1.316 33.176 31.823 0.061 0.000 1.025 266 V HN 0.592 nan 8.190 nan 0.000 0.448 267 P HA 0.107 nan 4.420 nan 0.000 0.268 267 P C -0.070 177.258 177.300 0.046 0.000 1.208 267 P CA 0.101 63.235 63.100 0.057 0.000 0.777 267 P CB 0.541 32.276 31.700 0.059 0.000 0.875 268 A N 2.527 125.369 122.820 0.037 0.000 2.488 268 A HA 0.437 4.796 4.320 0.065 0.000 0.249 268 A C 1.440 179.048 177.584 0.040 0.000 1.083 268 A CA 0.552 52.597 52.037 0.014 0.000 0.768 268 A CB -1.375 17.631 19.000 0.009 0.000 1.017 268 A HN 0.881 nan 8.150 nan 0.000 0.496 269 G N 1.404 110.221 108.800 0.028 0.000 2.179 269 G HA2 0.114 4.113 3.960 0.065 0.000 0.257 269 G HA3 0.114 4.113 3.960 0.065 0.000 0.257 269 G C 0.709 175.741 174.900 0.219 0.000 1.010 269 G CA 0.813 46.002 45.100 0.149 0.000 0.736 269 G HN 1.993 nan 8.290 nan 0.000 0.513 270 G N -1.495 107.372 108.800 0.113 0.000 3.105 270 G HA2 1.019 5.018 3.960 0.065 0.000 0.277 270 G HA3 1.019 5.018 3.960 0.065 0.000 0.277 270 G C -0.176 174.760 174.900 0.059 0.000 1.375 270 G CA 0.492 45.658 45.100 0.111 0.000 0.962 270 G HN 1.725 nan 8.290 nan 0.000 0.541 271 S N -2.343 113.379 115.700 0.037 0.000 2.752 271 S HA 0.923 5.432 4.470 0.065 0.000 0.284 271 S C -0.744 173.847 174.600 -0.014 0.000 1.189 271 S CA 0.034 58.234 58.200 -0.000 0.000 0.835 271 S CB 1.522 64.717 63.200 -0.007 0.000 1.192 271 S HN 2.438 nan 8.310 nan 0.000 0.506 272 A N -0.058 122.734 122.820 -0.047 0.000 2.599 272 A HA 0.734 5.093 4.320 0.065 0.000 0.294 272 A C -1.794 175.735 177.584 -0.092 0.000 1.055 272 A CA -0.723 51.286 52.037 -0.047 0.000 0.683 272 A CB 0.781 19.748 19.000 -0.055 0.000 1.278 272 A HN 0.891 nan 8.150 nan 0.000 0.412 273 I N 1.715 122.249 120.570 -0.059 0.000 2.436 273 I HA 0.559 4.768 4.170 0.065 0.000 0.289 273 I C -0.459 175.612 176.117 -0.077 0.000 1.010 273 I CA -1.052 60.162 61.300 -0.143 0.000 1.098 273 I CB 1.986 39.818 38.000 -0.280 0.000 1.266 273 I HN 0.643 nan 8.210 nan 0.000 0.434 274 V N 2.162 121.956 119.914 -0.201 0.000 2.769 274 V HA 0.683 4.841 4.120 0.065 0.000 0.312 274 V C -0.692 175.359 176.094 -0.071 0.000 1.061 274 V CA -0.497 61.666 62.300 -0.228 0.000 0.931 274 V CB 2.047 33.428 31.823 -0.736 0.000 1.010 274 V HN 0.757 nan 8.190 nan 0.000 0.433 275 E N 2.972 123.216 120.200 0.073 0.000 2.293 275 E HA 0.794 5.183 4.350 0.065 0.000 0.270 275 E C -1.654 175.116 176.600 0.283 0.000 0.879 275 E CA -0.497 55.934 56.400 0.052 0.000 0.756 275 E CB 2.768 32.483 29.700 0.025 0.000 1.208 275 E HN 0.827 nan 8.360 nan 0.000 0.428 276 F N -0.581 119.417 119.950 0.081 0.000 2.703 276 F HA 0.493 5.059 4.527 0.064 0.000 0.308 276 F C -1.302 174.510 175.800 0.020 0.000 1.126 276 F CA -1.244 56.803 58.000 0.079 0.000 0.959 276 F CB 1.111 40.190 39.000 0.133 0.000 1.297 276 F HN 0.119 nan 8.300 nan 0.000 0.441 277 K N 1.947 122.455 120.400 0.179 0.000 2.183 277 K HA 0.657 5.016 4.320 0.065 0.000 0.274 277 K C -1.449 175.220 176.600 0.114 0.000 1.009 277 K CA -0.731 55.594 56.287 0.063 0.000 0.888 277 K CB 1.785 34.313 32.500 0.046 0.000 1.078 277 K HN 0.728 nan 8.250 nan 0.000 0.459 278 V N 5.636 125.577 119.914 0.045 0.000 2.221 278 V HA 0.026 4.185 4.120 0.065 0.000 0.258 278 V C -0.188 175.911 176.094 0.008 0.000 1.179 278 V CA -0.443 61.853 62.300 -0.006 0.000 1.022 278 V CB 0.300 32.096 31.823 -0.044 0.000 1.228 278 V HN 0.831 nan 8.190 nan 0.000 0.487 279 D N 2.811 123.226 120.400 0.024 0.000 2.363 279 D HA 0.112 4.791 4.640 0.065 0.000 0.226 279 D C 0.309 176.645 176.300 0.061 0.000 1.020 279 D CA 0.513 54.537 54.000 0.039 0.000 0.892 279 D CB 0.478 41.300 40.800 0.038 0.000 0.900 279 D HN 0.452 nan 8.370 nan 0.000 0.531 280 I N -0.207 120.418 120.570 0.092 0.000 2.692 280 I HA 0.244 4.453 4.170 0.065 0.000 0.293 280 I C -2.561 173.684 176.117 0.213 0.000 1.200 280 I CA -2.567 58.813 61.300 0.133 0.000 1.036 280 I CB 2.878 40.959 38.000 0.135 0.000 1.258 280 I HN -0.372 nan 8.210 nan 0.000 0.421 281 P HA 0.321 nan 4.420 nan 0.000 0.270 281 P C -0.125 177.283 177.300 0.181 0.000 1.227 281 P CA 0.271 63.474 63.100 0.172 0.000 0.788 281 P CB 0.558 32.316 31.700 0.096 0.000 0.926 282 G N 0.398 109.281 108.800 0.138 0.000 2.369 282 G HA2 0.017 4.016 3.960 0.065 0.000 0.295 282 G HA3 0.017 4.016 3.960 0.065 0.000 0.295 282 G C -1.819 173.006 174.900 -0.124 0.000 1.298 282 G CA -0.804 44.255 45.100 -0.068 0.000 0.940 282 G HN 0.461 nan 8.290 nan 0.000 0.536 283 N N 0.235 118.743 118.700 -0.320 0.000 2.446 283 N HA 0.518 5.297 4.740 0.065 0.000 0.265 283 N C -1.518 173.742 175.510 -0.417 0.000 0.975 283 N CA -0.154 52.774 53.050 -0.204 0.000 0.928 283 N CB 1.416 39.839 38.487 -0.106 0.000 1.160 283 N HN 0.402 nan 8.380 nan 0.000 0.495 284 Y N 0.135 120.429 120.300 -0.011 0.000 2.331 284 Y HA 0.264 4.852 4.550 0.063 0.000 0.338 284 Y C 1.135 176.998 175.900 -0.061 0.000 0.992 284 Y CA -0.830 57.241 58.100 -0.048 0.000 1.121 284 Y CB 1.577 40.006 38.460 -0.053 0.000 1.184 284 Y HN 0.276 nan 8.280 nan 0.000 0.469 285 T N 4.504 119.067 114.554 0.016 0.000 2.794 285 T HA 0.618 5.007 4.350 0.065 0.000 0.280 285 T C -0.594 174.062 174.700 -0.073 0.000 0.987 285 T CA -0.834 61.260 62.100 -0.010 0.000 0.993 285 T CB 0.081 68.953 68.868 0.007 0.000 0.939 285 T HN 0.552 nan 8.240 nan 0.000 0.449 286 L N 4.990 126.159 121.223 -0.090 0.000 2.349 286 L HA 0.766 5.145 4.340 0.065 0.000 0.275 286 L C 0.252 177.115 176.870 -0.012 0.000 1.115 286 L CA -1.011 53.704 54.840 -0.210 0.000 0.820 286 L CB 0.698 42.578 42.059 -0.297 0.000 1.135 286 L HN 0.651 nan 8.230 nan 0.000 0.445 287 V N -1.484 118.404 119.914 -0.042 0.000 3.188 287 V HA 0.502 4.661 4.120 0.065 0.000 0.305 287 V C -1.259 174.973 176.094 0.231 0.000 1.232 287 V CA -0.887 61.496 62.300 0.138 0.000 1.043 287 V CB 2.309 34.056 31.823 -0.127 0.000 1.068 287 V HN 0.721 nan 8.190 nan 0.000 0.439 288 D N 0.735 121.249 120.400 0.191 0.000 2.313 288 D HA 0.246 4.925 4.640 0.065 0.000 0.239 288 D C 0.603 176.962 176.300 0.099 0.000 1.142 288 D CA 0.039 54.164 54.000 0.208 0.000 0.847 288 D CB 0.839 41.698 40.800 0.100 0.000 1.082 288 D HN 0.778 nan 8.370 nan 0.000 0.480 289 H N 2.569 121.694 119.070 0.091 0.000 2.568 289 H HA 0.029 4.622 4.556 0.062 0.000 0.275 289 H C -0.130 175.224 175.328 0.044 0.000 1.028 289 H CA 0.359 56.428 56.048 0.035 0.000 1.173 289 H CB 0.335 30.082 29.762 -0.026 0.000 1.335 289 H HN 0.179 nan 8.280 nan 0.000 0.614 290 S N 2.057 117.850 115.700 0.154 0.000 4.087 290 S HA 0.033 4.542 4.470 0.065 0.000 0.213 290 S C 1.778 176.440 174.600 0.103 0.000 1.415 290 S CA -0.457 57.830 58.200 0.145 0.000 0.893 290 S CB -0.154 63.117 63.200 0.118 0.000 1.529 290 S HN 0.290 nan 8.310 nan 0.000 0.457 291 I N 1.361 121.969 120.570 0.062 0.000 2.237 291 I HA -0.315 3.894 4.170 0.065 0.000 0.245 291 I C 1.748 177.821 176.117 -0.073 0.000 1.013 291 I CA 1.955 63.221 61.300 -0.056 0.000 1.298 291 I CB -1.016 36.939 38.000 -0.076 0.000 0.995 291 I HN 0.478 nan 8.210 nan 0.000 0.422 292 F N 0.483 120.458 119.950 0.043 0.000 2.269 292 F HA -0.173 4.389 4.527 0.059 0.000 0.301 292 F C 2.590 178.375 175.800 -0.025 0.000 1.082 292 F CA 1.150 59.170 58.000 0.034 0.000 1.360 292 F CB -0.521 38.488 39.000 0.014 0.000 1.041 292 F HN 0.088 nan 8.300 nan 0.000 0.512 293 R N -0.084 120.465 120.500 0.081 0.000 2.096 293 R HA -0.130 4.249 4.340 0.065 0.000 0.235 293 R C 2.439 178.662 176.300 -0.129 0.000 1.127 293 R CA 1.233 57.318 56.100 -0.024 0.000 0.968 293 R CB -0.693 29.584 30.300 -0.037 0.000 0.861 293 R HN 0.287 nan 8.270 nan 0.000 0.440 294 A N 0.359 123.047 122.820 -0.219 0.000 1.854 294 A HA -0.069 4.290 4.320 0.065 0.000 0.214 294 A C 1.693 178.942 177.584 -0.558 0.000 1.192 294 A CA 1.035 52.801 52.037 -0.452 0.000 0.611 294 A CB -0.409 18.183 19.000 -0.681 0.000 0.832 294 A HN 0.259 nan 8.150 nan 0.000 0.442 295 F N -0.363 119.513 119.950 -0.124 0.000 2.776 295 F HA 0.166 4.732 4.527 0.065 0.000 0.300 295 F C 1.917 177.669 175.800 -0.080 0.000 1.116 295 F CA 0.314 58.242 58.000 -0.120 0.000 1.375 295 F CB 0.270 39.154 39.000 -0.193 0.000 1.109 295 F HN 0.245 nan 8.300 nan 0.000 0.585 296 N N -0.621 118.113 118.700 0.057 0.000 2.325 296 N HA 0.071 4.850 4.740 0.065 0.000 0.220 296 N C 1.146 176.642 175.510 -0.023 0.000 1.176 296 N CA 0.271 53.357 53.050 0.060 0.000 0.861 296 N CB 0.428 39.013 38.487 0.164 0.000 1.230 296 N HN 0.243 nan 8.380 nan 0.000 0.479 297 K N 0.241 120.608 120.400 -0.054 0.000 2.373 297 K HA 0.253 4.612 4.320 0.065 0.000 0.200 297 K C 0.659 177.215 176.600 -0.073 0.000 1.054 297 K CA 0.397 56.619 56.287 -0.110 0.000 1.065 297 K CB 1.741 34.177 32.500 -0.108 0.000 0.886 297 K HN 0.158 nan 8.250 nan 0.000 0.546 298 G N 1.497 110.251 108.800 -0.077 0.000 2.184 298 G HA2 -0.251 3.748 3.960 0.065 0.000 0.206 298 G HA3 -0.251 3.748 3.960 0.065 0.000 0.206 298 G C 0.336 175.145 174.900 -0.151 0.000 0.995 298 G CA -0.089 44.974 45.100 -0.062 0.000 0.651 298 G HN 0.320 nan 8.290 nan 0.000 0.511 299 A N 0.498 123.167 122.820 -0.252 0.000 3.026 299 A HA 0.672 5.031 4.320 0.065 0.000 0.272 299 A C 0.152 177.593 177.584 -0.238 0.000 1.782 299 A CA 0.663 52.413 52.037 -0.479 0.000 1.451 299 A CB -0.309 18.419 19.000 -0.453 0.000 1.081 299 A HN 1.344 nan 8.150 nan 0.000 0.611 300 L N 1.342 122.557 121.223 -0.012 0.000 2.516 300 L HA 0.725 5.104 4.340 0.065 0.000 0.267 300 L C -0.029 176.999 176.870 0.262 0.000 0.957 300 L CA -0.373 54.534 54.840 0.112 0.000 0.860 300 L CB 1.947 43.931 42.059 -0.125 0.000 1.265 300 L HN 0.499 nan 8.230 nan 0.000 0.403 301 G N 2.999 111.950 108.800 0.251 0.000 2.630 301 G HA2 0.695 4.694 3.960 0.065 0.000 0.296 301 G HA3 0.695 4.694 3.960 0.065 0.000 0.296 301 G C -1.787 173.127 174.900 0.022 0.000 1.285 301 G CA -0.422 44.749 45.100 0.117 0.000 0.958 301 G HN 0.529 nan 8.290 nan 0.000 0.479 302 Q N -0.729 119.068 119.800 -0.005 0.000 2.347 302 Q HA 0.482 4.861 4.340 0.065 0.000 0.271 302 Q C -1.713 174.268 176.000 -0.032 0.000 1.064 302 Q CA -0.852 54.949 55.803 -0.004 0.000 0.800 302 Q CB 3.067 31.811 28.738 0.010 0.000 1.304 302 Q HN 0.374 nan 8.270 nan 0.000 0.438 303 L N 2.462 123.698 121.223 0.022 0.000 2.345 303 L HA 0.413 4.792 4.340 0.065 0.000 0.274 303 L C -1.393 175.564 176.870 0.145 0.000 0.999 303 L CA -0.214 54.642 54.840 0.028 0.000 0.849 303 L CB 0.962 43.065 42.059 0.073 0.000 1.220 303 L HN 0.399 nan 8.230 nan 0.000 0.422 304 K N 4.586 125.043 120.400 0.096 0.000 2.248 304 K HA 0.567 4.926 4.320 0.065 0.000 0.281 304 K C -1.003 175.688 176.600 0.151 0.000 1.054 304 K CA -0.628 55.728 56.287 0.115 0.000 0.903 304 K CB 1.779 34.318 32.500 0.064 0.000 1.077 304 K HN 0.394 nan 8.250 nan 0.000 0.474 305 V N 3.579 123.616 119.914 0.205 0.000 2.357 305 V HA 0.175 4.334 4.120 0.065 0.000 0.284 305 V C 0.016 176.194 176.094 0.141 0.000 1.018 305 V CA -0.816 61.599 62.300 0.192 0.000 0.841 305 V CB 1.169 33.150 31.823 0.263 0.000 0.991 305 V HN 0.738 nan 8.190 nan 0.000 0.437 306 E N 2.410 122.671 120.200 0.103 0.000 2.280 306 E HA 0.796 5.185 4.350 0.065 0.000 0.261 306 E C 0.466 177.108 176.600 0.071 0.000 1.088 306 E CA 0.130 56.575 56.400 0.076 0.000 0.915 306 E CB 1.848 31.585 29.700 0.061 0.000 1.141 306 E HN 0.991 nan 8.360 nan 0.000 0.433 307 G N -0.439 108.395 108.800 0.057 0.000 2.346 307 G HA2 0.323 4.322 3.960 0.065 0.000 0.294 307 G HA3 0.323 4.322 3.960 0.065 0.000 0.294 307 G C -1.641 173.286 174.900 0.045 0.000 1.294 307 G CA -0.477 44.653 45.100 0.050 0.000 0.962 307 G HN 0.634 nan 8.290 nan 0.000 0.508 308 A N -0.524 122.320 122.820 0.040 0.000 2.325 308 A HA 0.782 5.141 4.320 0.065 0.000 0.333 308 A C 0.275 177.882 177.584 0.038 0.000 1.155 308 A CA -0.285 51.773 52.037 0.035 0.000 0.814 308 A CB 0.718 19.735 19.000 0.027 0.000 1.206 308 A HN 0.694 nan 8.150 nan 0.000 0.482 309 E N 1.205 121.425 120.200 0.034 0.000 2.465 309 E HA -0.030 4.359 4.350 0.065 0.000 0.260 309 E C -0.678 175.940 176.600 0.030 0.000 0.980 309 E CA 0.266 56.685 56.400 0.033 0.000 0.927 309 E CB 0.401 30.116 29.700 0.024 0.000 0.934 309 E HN 0.478 nan 8.360 nan 0.000 0.459 310 N N 4.439 123.160 118.700 0.034 0.000 2.623 310 N HA 0.198 4.977 4.740 0.065 0.000 0.256 310 N C -2.365 173.161 175.510 0.027 0.000 1.045 310 N CA -2.249 50.819 53.050 0.029 0.000 0.863 310 N CB 1.358 39.865 38.487 0.033 0.000 1.182 310 N HN 0.088 nan 8.380 nan 0.000 0.523 311 P HA -0.063 nan 4.420 nan 0.000 0.221 311 P C 0.584 177.893 177.300 0.016 0.000 1.145 311 P CA 1.085 64.195 63.100 0.016 0.000 0.795 311 P CB 0.503 32.211 31.700 0.012 0.000 0.775 312 E N -0.848 119.362 120.200 0.017 0.000 2.204 312 E HA -0.115 4.274 4.350 0.065 0.000 0.194 312 E C 1.814 178.425 176.600 0.018 0.000 0.989 312 E CA 0.823 57.232 56.400 0.016 0.000 0.824 312 E CB -0.346 29.363 29.700 0.016 0.000 0.756 312 E HN 0.330 nan 8.360 nan 0.000 0.477 313 I N -0.427 120.157 120.570 0.024 0.000 2.400 313 I HA 0.017 4.226 4.170 0.065 0.000 0.248 313 I C 1.271 177.405 176.117 0.027 0.000 1.109 313 I CA 0.527 61.843 61.300 0.028 0.000 1.425 313 I CB 0.297 38.321 38.000 0.039 0.000 1.094 313 I HN 0.096 nan 8.210 nan 0.000 0.425 314 M N 0.000 119.616 119.600 0.026 0.000 2.572 314 M HA 0.000 4.519 4.480 0.065 0.000 0.227 314 M CA 0.000 55.312 55.300 0.020 0.000 0.988 314 M CB 0.000 32.615 32.600 0.026 0.000 1.302 314 M HN 0.000 nan 8.290 nan 0.000 0.411