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 3h3f_1_C DATA FIRST_RESID 1 DATA SEQUENCE AALKDQLIHN LLKEEHVPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVMEDKLKGE MMDLQHGSLF LRTPKIVSGK DYSVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPHC KLLVVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH ALSCHGWILG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPELGTD ADKEQWKQVH KQVVDSAYEV IKLKGYTTWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PISTMLKGLY GIKEDVFLSV PCVLGQNGIS DATA SEQUENCE DVVKVTLTSE EEAHLKKSAD TLWGIQKELQ F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 A N -0.748 122.070 122.820 -0.003 0.000 2.346 2 A HA 0.503 4.835 4.320 0.020 0.000 0.252 2 A C 1.179 178.763 177.584 -0.001 0.000 1.089 2 A CA 0.431 52.467 52.037 -0.003 0.000 0.797 2 A CB -0.109 18.888 19.000 -0.005 0.000 1.047 2 A HN 2.086 nan 8.150 nan 0.000 0.494 3 L N 0.910 122.133 121.223 -0.000 0.000 2.017 3 L HA -0.151 4.201 4.340 0.020 0.000 0.208 3 L C 2.335 179.206 176.870 0.002 0.000 1.073 3 L CA 2.704 57.545 54.840 0.001 0.000 0.745 3 L CB -0.758 41.302 42.059 0.000 0.000 0.894 3 L HN 0.920 nan 8.230 nan 0.000 0.432 4 K N -0.808 119.591 120.400 -0.000 0.000 2.044 4 K HA -0.231 4.101 4.320 0.020 0.000 0.210 4 K C 1.594 178.193 176.600 -0.000 0.000 1.049 4 K CA 2.068 58.355 56.287 -0.001 0.000 0.927 4 K CB -0.303 32.195 32.500 -0.004 0.000 0.713 4 K HN 0.430 nan 8.250 nan 0.000 0.443 5 D N 0.327 120.725 120.400 -0.004 0.000 2.347 5 D HA -0.076 4.576 4.640 0.020 0.000 0.215 5 D C 1.598 177.902 176.300 0.006 0.000 0.976 5 D CA 0.762 54.757 54.000 -0.008 0.000 0.884 5 D CB 0.259 41.049 40.800 -0.017 0.000 0.915 5 D HN 0.460 nan 8.370 nan 0.000 0.526 6 Q N -0.207 119.600 119.800 0.011 0.000 2.398 6 Q HA 0.095 4.447 4.340 0.020 0.000 0.204 6 Q C 2.017 178.033 176.000 0.027 0.000 0.932 6 Q CA 0.118 55.933 55.803 0.020 0.000 0.916 6 Q CB 0.820 29.567 28.738 0.014 0.000 1.024 6 Q HN 0.251 nan 8.270 nan 0.000 0.504 7 L N 0.054 121.290 121.223 0.022 0.000 2.221 7 L HA 0.241 4.593 4.340 0.020 0.000 0.202 7 L C 0.283 177.174 176.870 0.035 0.000 1.074 7 L CA 0.706 55.559 54.840 0.022 0.000 0.795 7 L CB 0.590 42.656 42.059 0.013 0.000 0.960 7 L HN 0.074 nan 8.230 nan 0.000 0.458 8 I N -0.039 120.552 120.570 0.035 0.000 2.406 8 I HA 0.193 4.375 4.170 0.020 0.000 0.290 8 I C -0.372 175.784 176.117 0.066 0.000 0.999 8 I CA -0.522 60.806 61.300 0.047 0.000 1.124 8 I CB 1.675 39.688 38.000 0.022 0.000 1.289 8 I HN 0.021 nan 8.210 nan 0.000 0.441 9 H N 6.404 125.472 119.070 -0.003 0.000 2.556 9 H HA 0.302 4.870 4.556 0.020 0.000 0.310 9 H C -0.786 174.540 175.328 -0.003 0.000 1.057 9 H CA -0.536 55.510 56.048 -0.003 0.000 1.264 9 H CB 1.099 30.859 29.762 -0.003 0.000 1.404 9 H HN 0.640 nan 8.280 nan 0.000 0.462 10 N N 3.928 122.466 118.700 -0.270 0.000 2.508 10 N HA 0.067 4.819 4.740 0.020 0.000 0.264 10 N C 0.332 175.798 175.510 -0.074 0.000 1.216 10 N CA -0.073 52.902 53.050 -0.125 0.000 0.943 10 N CB 0.722 39.134 38.487 -0.125 0.000 1.113 10 N HN 0.696 nan 8.380 nan 0.000 0.447 11 L N 1.051 122.282 121.223 0.013 0.000 2.902 11 L HA 0.380 4.732 4.340 0.020 0.000 0.254 11 L C -0.687 176.194 176.870 0.019 0.000 1.115 11 L CA -0.137 54.733 54.840 0.049 0.000 0.947 11 L CB 0.443 42.551 42.059 0.082 0.000 1.369 11 L HN 0.440 nan 8.230 nan 0.000 0.538 12 L N 1.438 122.663 121.223 0.003 0.000 2.441 12 L HA 0.351 4.703 4.340 0.020 0.000 0.270 12 L C -0.223 176.643 176.870 -0.007 0.000 0.973 12 L CA -0.699 54.141 54.840 -0.000 0.000 0.842 12 L CB 1.198 43.257 42.059 -0.001 0.000 1.239 12 L HN 0.027 nan 8.230 nan 0.000 0.406 13 K N 2.977 123.374 120.400 -0.006 0.000 2.367 13 K HA 0.112 4.444 4.320 0.020 0.000 0.275 13 K C -0.076 176.523 176.600 -0.002 0.000 1.125 13 K CA 0.320 56.604 56.287 -0.005 0.000 1.133 13 K CB 0.114 32.613 32.500 -0.002 0.000 0.875 13 K HN 0.415 nan 8.250 nan 0.000 0.467 14 E N 2.787 122.986 120.200 -0.002 0.000 2.418 14 E HA 0.004 4.366 4.350 0.020 0.000 0.261 14 E C -0.250 176.362 176.600 0.020 0.000 1.070 14 E CA 0.313 56.716 56.400 0.004 0.000 0.931 14 E CB 0.513 30.218 29.700 0.007 0.000 0.954 14 E HN 0.779 nan 8.360 nan 0.000 0.439 15 E N 2.781 123.001 120.200 0.032 0.000 2.762 15 E HA -0.016 4.346 4.350 0.020 0.000 0.384 15 E C -1.317 175.341 176.600 0.098 0.000 1.086 15 E CA -0.582 55.849 56.400 0.052 0.000 0.769 15 E CB -0.501 29.218 29.700 0.032 0.000 1.560 15 E HN 0.398 nan 8.360 nan 0.000 0.384 16 H N 2.060 121.133 119.070 0.005 0.000 2.723 16 H HA 0.500 5.067 4.556 0.019 0.000 0.294 16 H C -1.191 174.143 175.328 0.010 0.000 1.079 16 H CA -0.436 55.615 56.048 0.006 0.000 1.411 16 H CB 1.159 30.922 29.762 0.003 0.000 1.439 16 H HN 0.290 nan 8.280 nan 0.000 0.474 17 V N 8.838 129.092 119.914 0.568 0.000 2.483 17 V HA 0.479 4.611 4.120 0.020 0.000 0.297 17 V C -2.695 173.615 176.094 0.360 0.000 1.027 17 V CA -2.021 60.455 62.300 0.293 0.000 0.855 17 V CB 2.003 33.910 31.823 0.139 0.000 0.995 17 V HN 0.703 nan 8.190 nan 0.000 0.424 18 P HA 0.391 nan 4.420 nan 0.000 0.280 18 P C -0.403 176.984 177.300 0.146 0.000 1.244 18 P CA -0.192 63.051 63.100 0.238 0.000 0.784 18 P CB 1.329 33.035 31.700 0.011 0.000 0.913 19 Q N 1.337 121.217 119.800 0.135 0.000 2.390 19 Q HA 0.137 4.490 4.340 0.020 0.000 0.216 19 Q C 0.172 176.207 176.000 0.058 0.000 0.916 19 Q CA 1.034 56.883 55.803 0.077 0.000 0.911 19 Q CB 0.303 29.074 28.738 0.056 0.000 1.035 19 Q HN 0.533 nan 8.270 nan 0.000 0.541 20 N N 0.927 119.661 118.700 0.058 0.000 2.646 20 N HA 0.107 4.859 4.740 0.020 0.000 0.303 20 N C -0.957 174.577 175.510 0.040 0.000 1.921 20 N CA -0.027 53.050 53.050 0.044 0.000 0.872 20 N CB 1.488 39.998 38.487 0.038 0.000 1.327 20 N HN 0.056 nan 8.380 nan 0.000 0.492 21 K N 1.546 121.969 120.400 0.039 0.000 2.249 21 K HA 0.412 4.744 4.320 0.020 0.000 0.280 21 K C -0.443 176.170 176.600 0.022 0.000 1.033 21 K CA -0.078 56.225 56.287 0.027 0.000 0.946 21 K CB 1.003 33.513 32.500 0.018 0.000 1.005 21 K HN 0.148 nan 8.250 nan 0.000 0.469 22 I N 2.485 123.063 120.570 0.013 0.000 2.603 22 I HA 0.251 4.433 4.170 0.020 0.000 0.300 22 I C -0.285 175.828 176.117 -0.006 0.000 1.017 22 I CA -0.894 60.412 61.300 0.010 0.000 1.098 22 I CB 2.297 40.305 38.000 0.012 0.000 1.279 22 I HN 0.576 nan 8.210 nan 0.000 0.437 23 T N 4.349 118.899 114.554 -0.008 0.000 2.841 23 T HA 0.490 4.852 4.350 0.020 0.000 0.283 23 T C -0.542 174.138 174.700 -0.033 0.000 1.000 23 T CA -0.419 61.661 62.100 -0.033 0.000 0.977 23 T CB 2.314 71.160 68.868 -0.037 0.000 0.979 23 T HN 0.209 nan 8.240 nan 0.000 0.446 24 V N 3.722 123.604 119.914 -0.053 0.000 2.384 24 V HA 0.428 4.560 4.120 0.020 0.000 0.287 24 V C -0.285 175.763 176.094 -0.077 0.000 1.020 24 V CA -0.703 61.567 62.300 -0.049 0.000 0.850 24 V CB 1.735 33.534 31.823 -0.040 0.000 0.987 24 V HN 0.694 nan 8.190 nan 0.000 0.436 25 V N 4.269 124.143 119.914 -0.066 0.000 2.328 25 V HA 0.842 4.974 4.120 0.020 0.000 0.278 25 V C 0.573 176.636 176.094 -0.051 0.000 1.021 25 V CA 0.292 62.541 62.300 -0.085 0.000 0.838 25 V CB 0.856 32.639 31.823 -0.067 0.000 0.999 25 V HN 1.232 nan 8.190 nan 0.000 0.447 26 G N 3.715 112.482 108.800 -0.056 0.000 3.224 26 G HA2 -0.014 3.958 3.960 0.020 0.000 0.684 26 G HA3 -0.014 3.958 3.960 0.020 0.000 0.684 26 G C -0.435 174.434 174.900 -0.051 0.000 1.180 26 G CA -0.349 44.730 45.100 -0.035 0.000 1.099 26 G HN 1.604 nan 8.290 nan 0.000 0.476 27 V N 1.860 121.738 119.914 -0.059 0.000 3.023 27 V HA 0.736 4.868 4.120 0.020 0.000 0.384 27 V C 1.178 177.222 176.094 -0.083 0.000 1.289 27 V CA 0.897 63.156 62.300 -0.068 0.000 1.383 27 V CB -0.031 31.753 31.823 -0.066 0.000 1.388 27 V HN 1.482 nan 8.190 nan 0.000 0.551 28 G N 0.460 109.204 108.800 -0.095 0.000 2.582 28 G HA2 0.499 4.471 3.960 0.020 0.000 0.232 28 G HA3 0.499 4.471 3.960 0.020 0.000 0.232 28 G C 1.131 175.919 174.900 -0.187 0.000 1.458 28 G CA -0.077 44.941 45.100 -0.137 0.000 1.062 28 G HN 0.682 nan 8.290 nan 0.000 0.566 29 A N -1.562 121.089 122.820 -0.281 0.000 1.933 29 A HA 0.048 4.380 4.320 0.020 0.000 0.218 29 A C 2.486 179.917 177.584 -0.255 0.000 1.175 29 A CA 2.073 53.892 52.037 -0.364 0.000 0.628 29 A CB -0.663 17.923 19.000 -0.690 0.000 0.814 29 A HN 0.397 nan 8.150 nan 0.000 0.444 30 V N -0.398 119.414 119.914 -0.170 0.000 2.302 30 V HA -0.078 4.054 4.120 0.020 0.000 0.243 30 V C 2.862 178.906 176.094 -0.083 0.000 1.036 30 V CA 1.718 63.952 62.300 -0.109 0.000 1.020 30 V CB -1.422 30.368 31.823 -0.055 0.000 0.657 30 V HN 0.583 nan 8.190 nan 0.000 0.453 31 G N -0.258 108.498 108.800 -0.073 0.000 2.505 31 G HA2 -0.312 3.660 3.960 0.020 0.000 0.220 31 G HA3 -0.312 3.660 3.960 0.020 0.000 0.220 31 G C 1.500 176.366 174.900 -0.056 0.000 1.145 31 G CA 1.278 46.344 45.100 -0.056 0.000 0.761 31 G HN 0.321 nan 8.290 nan 0.000 0.571 32 M N 0.731 120.283 119.600 -0.080 0.000 2.349 32 M HA 0.268 4.760 4.480 0.020 0.000 0.266 32 M C 2.807 179.090 176.300 -0.029 0.000 1.076 32 M CA 0.640 55.906 55.300 -0.057 0.000 1.126 32 M CB -0.752 31.807 32.600 -0.069 0.000 1.392 32 M HN 0.321 nan 8.290 nan 0.000 0.440 33 A N -1.014 121.765 122.820 -0.068 0.000 1.930 33 A HA -0.106 4.226 4.320 0.020 0.000 0.215 33 A C 2.437 180.050 177.584 0.049 0.000 1.176 33 A CA 1.191 53.224 52.037 -0.006 0.000 0.632 33 A CB -1.073 17.849 19.000 -0.129 0.000 0.819 33 A HN 0.518 nan 8.150 nan 0.000 0.445 34 C N -0.592 118.714 119.300 0.010 0.000 2.401 34 C HA -0.053 4.419 4.460 0.020 0.000 0.276 34 C C 3.273 178.278 174.990 0.026 0.000 1.233 34 C CA 1.000 60.029 59.018 0.019 0.000 1.753 34 C CB -1.385 26.356 27.740 0.000 0.000 2.029 34 C HN 0.691 nan 8.230 nan 0.000 0.478 35 A N -0.096 122.734 122.820 0.017 0.000 1.873 35 A HA -0.131 4.201 4.320 0.020 0.000 0.215 35 A C 2.012 179.621 177.584 0.042 0.000 1.186 35 A CA 1.702 53.750 52.037 0.019 0.000 0.616 35 A CB -0.578 18.424 19.000 0.004 0.000 0.823 35 A HN 0.459 nan 8.150 nan 0.000 0.442 36 I N 0.036 120.646 120.570 0.066 0.000 2.315 36 I HA -0.135 4.047 4.170 0.020 0.000 0.248 36 I C 2.434 178.601 176.117 0.084 0.000 1.117 36 I CA 1.818 63.171 61.300 0.088 0.000 1.404 36 I CB -0.324 37.759 38.000 0.138 0.000 1.071 36 I HN 0.231 nan 8.210 nan 0.000 0.419 37 S N 0.455 116.209 115.700 0.090 0.000 2.355 37 S HA -0.112 4.370 4.470 0.020 0.000 0.222 37 S C 2.052 176.685 174.600 0.055 0.000 1.031 37 S CA 1.691 59.937 58.200 0.077 0.000 0.993 37 S CB -0.482 62.768 63.200 0.083 0.000 0.859 37 S HN 0.441 nan 8.310 nan 0.000 0.453 38 I N 1.365 121.962 120.570 0.045 0.000 2.264 38 I HA -0.175 4.007 4.170 0.020 0.000 0.248 38 I C 1.903 178.043 176.117 0.038 0.000 1.111 38 I CA 1.078 62.399 61.300 0.036 0.000 1.382 38 I CB -0.297 37.719 38.000 0.027 0.000 1.060 38 I HN 0.204 nan 8.210 nan 0.000 0.418 39 L N -0.862 120.387 121.223 0.042 0.000 2.291 39 L HA -0.117 4.235 4.340 0.020 0.000 0.214 39 L C 2.293 179.193 176.870 0.049 0.000 1.120 39 L CA 1.099 55.965 54.840 0.044 0.000 0.799 39 L CB -0.235 41.853 42.059 0.048 0.000 0.925 39 L HN 0.273 nan 8.230 nan 0.000 0.446 40 M N -1.344 118.286 119.600 0.050 0.000 2.465 40 M HA -0.006 4.486 4.480 0.020 0.000 0.249 40 M C 1.217 177.543 176.300 0.042 0.000 1.130 40 M CA 0.751 56.080 55.300 0.048 0.000 1.067 40 M CB 0.413 33.041 32.600 0.046 0.000 1.394 40 M HN -0.009 nan 8.290 nan 0.000 0.483 41 K N 0.176 120.601 120.400 0.041 0.000 2.410 41 K HA 0.056 4.388 4.320 0.020 0.000 0.200 41 K C -0.660 175.961 176.600 0.035 0.000 1.023 41 K CA -0.067 56.242 56.287 0.037 0.000 1.149 41 K CB 0.228 32.751 32.500 0.038 0.000 0.859 41 K HN 0.045 nan 8.250 nan 0.000 0.514 42 D N 0.848 121.270 120.400 0.037 0.000 2.697 42 D HA -0.181 4.471 4.640 0.020 0.000 0.238 42 D C 0.155 176.474 176.300 0.032 0.000 1.152 42 D CA 0.704 54.724 54.000 0.034 0.000 0.666 42 D CB -1.184 39.635 40.800 0.032 0.000 1.037 42 D HN 0.280 nan 8.370 nan 0.000 0.423 43 L N -1.687 119.555 121.223 0.031 0.000 2.556 43 L HA 0.350 4.702 4.340 0.020 0.000 0.226 43 L C 1.284 178.172 176.870 0.029 0.000 1.089 43 L CA 0.467 55.325 54.840 0.030 0.000 0.864 43 L CB 0.234 42.310 42.059 0.029 0.000 1.067 43 L HN 0.210 nan 8.230 nan 0.000 0.477 44 A N 0.231 123.068 122.820 0.029 0.000 2.340 44 A HA 0.433 4.765 4.320 0.020 0.000 0.331 44 A C -0.035 177.568 177.584 0.033 0.000 1.140 44 A CA -0.425 51.629 52.037 0.029 0.000 0.801 44 A CB 0.784 19.798 19.000 0.025 0.000 1.234 44 A HN 0.234 nan 8.150 nan 0.000 0.469 45 D N 0.279 120.702 120.400 0.039 0.000 2.350 45 D HA 0.071 4.723 4.640 0.020 0.000 0.213 45 D C 0.281 176.615 176.300 0.057 0.000 1.031 45 D CA 0.532 54.559 54.000 0.046 0.000 0.861 45 D CB 0.360 41.190 40.800 0.049 0.000 0.926 45 D HN 0.607 nan 8.370 nan 0.000 0.520 46 E N -0.551 119.676 120.200 0.044 0.000 2.321 46 E HA 0.428 4.790 4.350 0.020 0.000 0.281 46 E C -2.139 174.466 176.600 0.008 0.000 0.910 46 E CA -0.923 55.494 56.400 0.029 0.000 0.770 46 E CB 1.607 31.323 29.700 0.027 0.000 1.225 46 E HN 0.035 nan 8.360 nan 0.000 0.417 47 L N 3.571 124.791 121.223 -0.005 0.000 2.356 47 L HA 0.819 5.171 4.340 0.020 0.000 0.277 47 L C -1.349 175.498 176.870 -0.039 0.000 0.996 47 L CA -0.288 54.542 54.840 -0.017 0.000 0.822 47 L CB 1.573 43.625 42.059 -0.010 0.000 1.256 47 L HN 0.612 nan 8.230 nan 0.000 0.413 48 A N 6.184 128.972 122.820 -0.053 0.000 2.317 48 A HA 0.806 5.138 4.320 0.020 0.000 0.327 48 A C -1.237 176.289 177.584 -0.097 0.000 1.178 48 A CA -0.551 51.436 52.037 -0.083 0.000 0.817 48 A CB 0.686 19.627 19.000 -0.099 0.000 1.189 48 A HN 0.700 nan 8.150 nan 0.000 0.489 49 L N 2.994 124.148 121.223 -0.115 0.000 2.341 49 L HA 0.738 5.090 4.340 0.020 0.000 0.278 49 L C -0.237 176.524 176.870 -0.182 0.000 1.005 49 L CA -0.918 53.846 54.840 -0.126 0.000 0.818 49 L CB 1.540 43.541 42.059 -0.096 0.000 1.259 49 L HN 0.554 nan 8.230 nan 0.000 0.418 50 V N 1.702 121.482 119.914 -0.223 0.000 2.914 50 V HA 0.762 4.894 4.120 0.020 0.000 0.314 50 V C -1.579 174.412 176.094 -0.173 0.000 1.084 50 V CA -0.023 62.110 62.300 -0.277 0.000 0.963 50 V CB 2.337 33.812 31.823 -0.580 0.000 1.025 50 V HN 0.910 nan 8.190 nan 0.000 0.432 51 D N 1.488 121.817 120.400 -0.119 0.000 2.671 51 D HA 0.295 4.947 4.640 0.020 0.000 0.273 51 D C 0.148 176.449 176.300 0.002 0.000 1.264 51 D CA 0.350 54.324 54.000 -0.044 0.000 0.788 51 D CB 2.299 43.070 40.800 -0.048 0.000 1.324 51 D HN 0.759 nan 8.370 nan 0.000 0.424 52 V N -1.181 118.754 119.914 0.034 0.000 3.650 52 V HA 0.372 4.504 4.120 0.020 0.000 0.271 52 V C 1.146 177.248 176.094 0.013 0.000 1.281 52 V CA 0.197 62.527 62.300 0.050 0.000 1.120 52 V CB -0.429 31.429 31.823 0.059 0.000 0.856 52 V HN 0.359 nan 8.190 nan 0.000 0.443 53 M N 1.380 120.977 119.600 -0.005 0.000 2.261 53 M HA 0.301 4.793 4.480 0.020 0.000 0.349 53 M C 1.061 177.349 176.300 -0.019 0.000 1.305 53 M CA 0.040 55.332 55.300 -0.014 0.000 1.240 53 M CB 0.908 33.495 32.600 -0.022 0.000 1.394 53 M HN 0.250 nan 8.290 nan 0.000 0.438 54 E N 1.283 121.474 120.200 -0.015 0.000 2.049 54 E HA -0.243 4.119 4.350 0.020 0.000 0.198 54 E C 0.978 177.564 176.600 -0.023 0.000 1.007 54 E CA 1.717 58.105 56.400 -0.019 0.000 0.809 54 E CB 0.191 29.884 29.700 -0.013 0.000 0.749 54 E HN 0.672 nan 8.360 nan 0.000 0.450 55 D N 0.251 120.639 120.400 -0.020 0.000 2.095 55 D HA -0.190 4.462 4.640 0.020 0.000 0.192 55 D C 1.830 178.115 176.300 -0.024 0.000 0.990 55 D CA 1.319 55.308 54.000 -0.019 0.000 0.836 55 D CB -0.375 40.416 40.800 -0.015 0.000 0.979 55 D HN -0.033 nan 8.370 nan 0.000 0.447 56 K N 0.321 120.705 120.400 -0.026 0.000 2.077 56 K HA -0.220 4.112 4.320 0.020 0.000 0.213 56 K C 2.047 178.623 176.600 -0.040 0.000 1.051 56 K CA 1.136 57.404 56.287 -0.033 0.000 0.929 56 K CB -0.610 31.868 32.500 -0.037 0.000 0.715 56 K HN 0.065 nan 8.250 nan 0.000 0.451 57 L N 1.412 122.610 121.223 -0.042 0.000 2.012 57 L HA -0.172 4.180 4.340 0.020 0.000 0.210 57 L C 2.208 179.045 176.870 -0.055 0.000 1.073 57 L CA 2.038 56.847 54.840 -0.052 0.000 0.748 57 L CB -0.652 41.374 42.059 -0.056 0.000 0.891 57 L HN 0.267 nan 8.230 nan 0.000 0.431 58 K N -1.132 119.239 120.400 -0.048 0.000 2.217 58 K HA -0.055 4.277 4.320 0.020 0.000 0.202 58 K C 1.866 178.436 176.600 -0.051 0.000 1.051 58 K CA 0.968 57.226 56.287 -0.050 0.000 0.952 58 K CB -0.289 32.187 32.500 -0.039 0.000 0.736 58 K HN 0.525 nan 8.250 nan 0.000 0.453 59 G N 0.878 109.653 108.800 -0.040 0.000 2.430 59 G HA2 -0.163 3.809 3.960 0.020 0.000 0.216 59 G HA3 -0.163 3.809 3.960 0.020 0.000 0.216 59 G C 1.214 176.087 174.900 -0.046 0.000 1.146 59 G CA 0.138 45.216 45.100 -0.036 0.000 0.793 59 G HN 0.244 nan 8.290 nan 0.000 0.537 60 E N 0.204 120.376 120.200 -0.047 0.000 2.072 60 E HA -0.109 4.253 4.350 0.020 0.000 0.191 60 E C 2.328 178.890 176.600 -0.063 0.000 0.985 60 E CA 0.649 57.021 56.400 -0.047 0.000 0.801 60 E CB -0.423 29.249 29.700 -0.046 0.000 0.750 60 E HN 0.477 nan 8.360 nan 0.000 0.452 61 M N 0.019 119.574 119.600 -0.074 0.000 2.086 61 M HA -0.162 4.330 4.480 0.020 0.000 0.261 61 M C 2.246 178.464 176.300 -0.137 0.000 1.067 61 M CA 1.440 56.688 55.300 -0.088 0.000 1.116 61 M CB -0.081 32.470 32.600 -0.082 0.000 1.348 61 M HN 0.055 nan 8.290 nan 0.000 0.407 62 M N -0.158 119.340 119.600 -0.169 0.000 2.213 62 M HA -0.213 4.279 4.480 0.020 0.000 0.263 62 M C 1.570 177.575 176.300 -0.492 0.000 1.062 62 M CA 1.496 56.589 55.300 -0.345 0.000 1.105 62 M CB -0.541 31.902 32.600 -0.262 0.000 1.385 62 M HN 0.282 nan 8.290 nan 0.000 0.417 63 D N 0.505 120.777 120.400 -0.213 0.000 2.123 63 D HA -0.075 4.577 4.640 0.020 0.000 0.200 63 D C 1.967 178.238 176.300 -0.048 0.000 0.976 63 D CA 1.099 55.044 54.000 -0.093 0.000 0.831 63 D CB 0.013 40.808 40.800 -0.009 0.000 0.974 63 D HN 0.275 nan 8.370 nan 0.000 0.469 64 L N 0.165 121.356 121.223 -0.053 0.000 2.017 64 L HA -0.183 4.169 4.340 0.020 0.000 0.208 64 L C 2.601 179.465 176.870 -0.010 0.000 1.073 64 L CA 1.143 55.978 54.840 -0.009 0.000 0.745 64 L CB -0.466 41.585 42.059 -0.014 0.000 0.894 64 L HN 0.081 nan 8.230 nan 0.000 0.432 65 Q N -0.903 118.841 119.800 -0.093 0.000 2.226 65 Q HA -0.213 4.139 4.340 0.020 0.000 0.204 65 Q C 1.937 177.963 176.000 0.043 0.000 0.975 65 Q CA 1.410 57.176 55.803 -0.062 0.000 0.866 65 Q CB -0.140 28.527 28.738 -0.118 0.000 0.915 65 Q HN 0.668 nan 8.270 nan 0.000 0.440 66 H N -1.715 117.379 119.070 0.039 0.000 2.502 66 H HA 0.028 4.595 4.556 0.019 0.000 0.283 66 H C 1.742 177.129 175.328 0.100 0.000 1.015 66 H CA 0.285 56.363 56.048 0.051 0.000 1.298 66 H CB 0.269 30.064 29.762 0.056 0.000 1.411 66 H HN 0.274 nan 8.280 nan 0.000 0.556 67 G N -0.099 108.850 108.800 0.250 0.000 3.181 67 G HA2 -0.137 3.835 3.960 0.020 0.000 0.219 67 G HA3 -0.137 3.835 3.960 0.020 0.000 0.219 67 G C 1.536 176.579 174.900 0.238 0.000 1.182 67 G CA 0.446 45.764 45.100 0.364 0.000 0.791 67 G HN 0.341 nan 8.290 nan 0.000 0.537 68 S N 0.329 116.077 115.700 0.080 0.000 2.423 68 S HA -0.113 4.369 4.470 0.020 0.000 0.231 68 S C 2.254 176.793 174.600 -0.102 0.000 1.014 68 S CA 1.011 59.217 58.200 0.011 0.000 0.965 68 S CB -0.144 63.062 63.200 0.011 0.000 0.785 68 S HN 0.223 nan 8.310 nan 0.000 0.495 69 L N 0.776 121.815 121.223 -0.306 0.000 2.127 69 L HA 0.112 4.464 4.340 0.020 0.000 0.211 69 L C 1.213 177.804 176.870 -0.465 0.000 1.089 69 L CA 1.786 56.322 54.840 -0.507 0.000 0.757 69 L CB -0.785 40.750 42.059 -0.873 0.000 0.899 69 L HN 0.487 nan 8.230 nan 0.000 0.434 70 F N -1.481 118.482 119.950 0.023 0.000 2.660 70 F HA 0.305 4.838 4.527 0.011 0.000 0.302 70 F C 0.571 176.383 175.800 0.019 0.000 1.103 70 F CA -0.469 57.542 58.000 0.019 0.000 1.340 70 F CB -0.262 38.749 39.000 0.018 0.000 1.048 70 F HN -0.113 nan 8.300 nan 0.000 0.551 71 L N -0.051 121.244 121.223 0.120 0.000 2.260 71 L HA 0.633 4.985 4.340 0.020 0.000 0.265 71 L C 0.518 177.416 176.870 0.046 0.000 1.015 71 L CA -1.123 53.770 54.840 0.088 0.000 0.826 71 L CB 1.276 43.383 42.059 0.081 0.000 1.373 71 L HN -0.168 nan 8.230 nan 0.000 0.450 72 R N 0.187 120.711 120.500 0.041 0.000 2.718 72 R HA 0.302 4.654 4.340 0.020 0.000 0.307 72 R C -1.233 175.083 176.300 0.026 0.000 1.244 72 R CA -0.184 55.933 56.100 0.027 0.000 1.348 72 R CB 0.913 31.229 30.300 0.027 0.000 1.304 72 R HN 0.487 nan 8.270 nan 0.000 0.663 73 T N 2.412 116.982 114.554 0.027 0.000 2.930 73 T HA 0.232 4.594 4.350 0.020 0.000 0.313 73 T C -1.640 173.074 174.700 0.024 0.000 1.019 73 T CA -0.965 61.152 62.100 0.027 0.000 1.004 73 T CB 2.322 71.207 68.868 0.029 0.000 0.987 73 T HN 0.051 nan 8.240 nan 0.000 0.456 74 P HA 0.074 nan 4.420 nan 0.000 0.225 74 P C 0.114 177.430 177.300 0.028 0.000 1.156 74 P CA 0.569 63.683 63.100 0.023 0.000 0.787 74 P CB 0.619 32.333 31.700 0.024 0.000 0.802 75 K N 0.584 121.004 120.400 0.035 0.000 2.579 75 K HA 0.481 4.813 4.320 0.020 0.000 0.250 75 K C -1.245 175.358 176.600 0.005 0.000 0.952 75 K CA -0.629 55.675 56.287 0.028 0.000 0.857 75 K CB 0.947 33.482 32.500 0.058 0.000 1.123 75 K HN -0.120 nan 8.250 nan 0.000 0.433 76 I N 5.333 125.897 120.570 -0.009 0.000 2.406 76 I HA 0.354 4.536 4.170 0.020 0.000 0.290 76 I C -0.397 175.695 176.117 -0.041 0.000 0.999 76 I CA -1.032 60.253 61.300 -0.025 0.000 1.124 76 I CB 1.811 39.796 38.000 -0.024 0.000 1.289 76 I HN 0.342 nan 8.210 nan 0.000 0.441 77 V N 2.565 122.446 119.914 -0.055 0.000 3.102 77 V HA 0.971 5.103 4.120 0.020 0.000 0.312 77 V C -0.417 175.626 176.094 -0.085 0.000 1.135 77 V CA -0.481 61.778 62.300 -0.069 0.000 1.022 77 V CB 1.931 33.709 31.823 -0.076 0.000 1.056 77 V HN 0.809 nan 8.190 nan 0.000 0.436 78 S N 0.197 115.841 115.700 -0.093 0.000 2.625 78 S HA 1.023 5.505 4.470 0.020 0.000 0.271 78 S C -0.358 174.171 174.600 -0.119 0.000 1.161 78 S CA -0.161 57.971 58.200 -0.113 0.000 0.820 78 S CB 1.422 64.564 63.200 -0.098 0.000 1.137 78 S HN 2.614 nan 8.310 nan 0.000 0.470 79 G N 0.300 109.012 108.800 -0.146 0.000 2.556 79 G HA2 0.408 4.380 3.960 0.020 0.000 0.294 79 G HA3 0.408 4.380 3.960 0.020 0.000 0.294 79 G C -0.175 174.636 174.900 -0.150 0.000 1.516 79 G CA -0.208 44.813 45.100 -0.132 0.000 0.824 79 G HN 0.827 nan 8.290 nan 0.000 0.535 80 K N -0.138 120.211 120.400 -0.085 0.000 2.211 80 K HA -0.053 4.279 4.320 0.020 0.000 0.203 80 K C 0.071 176.662 176.600 -0.014 0.000 1.050 80 K CA 1.228 57.493 56.287 -0.037 0.000 0.945 80 K CB 0.063 32.572 32.500 0.015 0.000 0.732 80 K HN 0.390 nan 8.250 nan 0.000 0.451 81 D N -0.320 120.053 120.400 -0.046 0.000 2.225 81 D HA 0.026 4.678 4.640 0.020 0.000 0.248 81 D C 0.143 176.369 176.300 -0.123 0.000 1.096 81 D CA -0.443 53.550 54.000 -0.011 0.000 0.863 81 D CB 0.639 41.413 40.800 -0.043 0.000 1.156 81 D HN 0.116 nan 8.370 nan 0.000 0.450 82 Y N 1.432 121.546 120.300 -0.311 0.000 2.632 82 Y HA -0.091 4.472 4.550 0.021 0.000 0.301 82 Y C 2.417 177.823 175.900 -0.823 0.000 1.172 82 Y CA 0.532 58.381 58.100 -0.418 0.000 1.328 82 Y CB 0.146 38.466 38.460 -0.234 0.000 1.016 82 Y HN 0.456 nan 8.280 nan 0.000 0.529 83 S N -0.593 114.589 115.700 -0.864 0.000 2.507 83 S HA -0.138 4.344 4.470 0.020 0.000 0.235 83 S C 1.832 176.217 174.600 -0.359 0.000 0.988 83 S CA 0.907 58.602 58.200 -0.840 0.000 0.944 83 S CB -1.093 61.823 63.200 -0.473 0.000 0.762 83 S HN 0.374 nan 8.310 nan 0.000 0.526 84 V N -1.501 118.238 119.914 -0.291 0.000 3.510 84 V HA 0.163 4.295 4.120 0.020 0.000 0.270 84 V C 1.512 177.505 176.094 -0.169 0.000 1.201 84 V CA 1.466 63.648 62.300 -0.197 0.000 1.166 84 V CB -1.151 30.560 31.823 -0.188 0.000 0.825 84 V HN 0.465 nan 8.190 nan 0.000 0.484 85 T N 0.846 115.295 114.554 -0.176 0.000 3.054 85 T HA 0.529 4.891 4.350 0.020 0.000 0.255 85 T C 0.941 175.651 174.700 0.015 0.000 1.035 85 T CA 0.529 62.579 62.100 -0.084 0.000 0.941 85 T CB -0.018 68.817 68.868 -0.055 0.000 1.026 85 T HN 0.750 nan 8.240 nan 0.000 0.533 86 A N 1.763 124.593 122.820 0.016 0.000 2.488 86 A HA 0.429 4.761 4.320 0.020 0.000 0.249 86 A C 0.595 178.218 177.584 0.065 0.000 1.083 86 A CA -0.069 52.039 52.037 0.117 0.000 0.768 86 A CB -0.516 18.574 19.000 0.150 0.000 1.017 86 A HN 0.661 nan 8.150 nan 0.000 0.496 87 N N 0.362 119.112 118.700 0.083 0.000 2.815 87 N HA -0.131 4.621 4.740 0.020 0.000 0.248 87 N C -0.425 175.119 175.510 0.058 0.000 1.110 87 N CA 0.600 53.691 53.050 0.069 0.000 0.699 87 N CB -1.280 37.241 38.487 0.057 0.000 1.040 87 N HN 0.537 nan 8.380 nan 0.000 0.555 88 S N 0.204 115.940 115.700 0.060 0.000 2.565 88 S HA 0.198 4.680 4.470 0.020 0.000 0.274 88 S C 1.372 176.008 174.600 0.060 0.000 1.309 88 S CA -0.702 57.528 58.200 0.049 0.000 1.043 88 S CB 1.493 64.720 63.200 0.045 0.000 0.939 88 S HN 0.130 nan 8.310 nan 0.000 0.504 89 K N 0.551 120.982 120.400 0.051 0.000 2.155 89 K HA 0.074 4.406 4.320 0.020 0.000 0.203 89 K C -0.008 176.622 176.600 0.050 0.000 1.052 89 K CA 0.695 57.011 56.287 0.049 0.000 0.948 89 K CB -0.115 32.409 32.500 0.039 0.000 0.728 89 K HN 0.370 nan 8.250 nan 0.000 0.448 90 L N 0.456 121.709 121.223 0.049 0.000 2.476 90 L HA 0.296 4.648 4.340 0.020 0.000 0.269 90 L C -1.470 175.430 176.870 0.050 0.000 0.965 90 L CA -0.670 54.201 54.840 0.051 0.000 0.845 90 L CB 2.208 44.290 42.059 0.038 0.000 1.259 90 L HN -0.312 nan 8.230 nan 0.000 0.403 91 V N 6.341 126.295 119.914 0.066 0.000 2.417 91 V HA 0.531 4.663 4.120 0.020 0.000 0.291 91 V C 0.009 176.128 176.094 0.041 0.000 1.024 91 V CA -0.405 61.925 62.300 0.050 0.000 0.861 91 V CB 1.664 33.528 31.823 0.067 0.000 0.985 91 V HN 0.599 nan 8.190 nan 0.000 0.436 92 I N 5.717 126.298 120.570 0.018 0.000 2.362 92 I HA 0.433 4.615 4.170 0.020 0.000 0.289 92 I C -0.581 175.537 176.117 0.002 0.000 0.994 92 I CA -0.479 60.831 61.300 0.016 0.000 1.158 92 I CB 1.601 39.607 38.000 0.010 0.000 1.315 92 I HN 0.376 nan 8.210 nan 0.000 0.451 93 I N 5.985 126.564 120.570 0.015 0.000 2.307 93 I HA 0.203 4.385 4.170 0.020 0.000 0.289 93 I C 0.855 177.011 176.117 0.064 0.000 1.021 93 I CA -0.070 61.231 61.300 0.003 0.000 1.224 93 I CB 0.905 38.872 38.000 -0.055 0.000 1.376 93 I HN 0.620 nan 8.210 nan 0.000 0.470 94 T N 1.113 115.691 114.554 0.040 0.000 3.288 94 T HA 0.457 4.819 4.350 0.020 0.000 0.293 94 T C 0.480 175.212 174.700 0.052 0.000 1.008 94 T CA -0.428 61.701 62.100 0.048 0.000 0.929 94 T CB 0.352 69.224 68.868 0.007 0.000 1.152 94 T HN 0.554 nan 8.240 nan 0.000 0.517 95 A N 0.540 123.409 122.820 0.081 0.000 2.388 95 A HA 0.846 5.178 4.320 0.020 0.000 0.257 95 A C 1.048 178.716 177.584 0.141 0.000 1.095 95 A CA 0.369 52.460 52.037 0.091 0.000 0.791 95 A CB -0.324 18.726 19.000 0.083 0.000 1.029 95 A HN 1.555 nan 8.150 nan 0.000 0.489 96 G N -0.423 108.430 108.800 0.089 0.000 2.298 96 G HA2 0.515 4.487 3.960 0.020 0.000 0.309 96 G HA3 0.515 4.487 3.960 0.020 0.000 0.309 96 G C -0.037 174.888 174.900 0.043 0.000 1.279 96 G CA -0.183 44.969 45.100 0.087 0.000 1.042 96 G HN 2.124 nan 8.290 nan 0.000 0.480 97 A N 0.053 122.894 122.820 0.035 0.000 2.440 97 A HA 0.696 5.028 4.320 0.020 0.000 0.251 97 A C 0.906 178.500 177.584 0.017 0.000 1.089 97 A CA 1.140 53.188 52.037 0.017 0.000 0.779 97 A CB 0.053 19.061 19.000 0.012 0.000 1.022 97 A HN 1.464 nan 8.150 nan 0.000 0.492 98 R N 1.687 122.194 120.500 0.011 0.000 2.893 98 R HA 0.548 4.900 4.340 0.020 0.000 0.245 98 R C -0.865 175.446 176.300 0.019 0.000 1.192 98 R CA -0.850 55.261 56.100 0.018 0.000 1.077 98 R CB 0.653 30.963 30.300 0.017 0.000 1.253 98 R HN 0.693 nan 8.270 nan 0.000 0.505 99 Q N 1.254 121.070 119.800 0.026 0.000 2.314 99 Q HA 0.128 4.480 4.340 0.020 0.000 0.258 99 Q C -0.443 175.568 176.000 0.019 0.000 0.954 99 Q CA -0.487 55.330 55.803 0.023 0.000 0.890 99 Q CB 1.097 29.852 28.738 0.028 0.000 1.210 99 Q HN 0.346 nan 8.270 nan 0.000 0.410 100 Q N 1.263 121.073 119.800 0.016 0.000 2.318 100 Q HA 0.066 4.418 4.340 0.020 0.000 0.222 100 Q C -0.304 175.697 176.000 0.001 0.000 1.003 100 Q CA -0.246 55.563 55.803 0.009 0.000 0.936 100 Q CB 0.490 29.235 28.738 0.011 0.000 1.204 100 Q HN 0.601 nan 8.270 nan 0.000 0.524 101 E N -0.446 119.739 120.200 -0.027 0.000 2.558 101 E HA 0.071 4.433 4.350 0.020 0.000 0.255 101 E C 0.392 177.012 176.600 0.033 0.000 0.968 101 E CA 0.980 57.338 56.400 -0.070 0.000 0.939 101 E CB -0.143 29.494 29.700 -0.105 0.000 0.921 101 E HN 0.782 nan 8.360 nan 0.000 0.477 102 G N 3.829 112.716 108.800 0.145 0.000 2.232 102 G HA2 -0.302 3.670 3.960 0.020 0.000 0.226 102 G HA3 -0.302 3.670 3.960 0.020 0.000 0.226 102 G C 0.145 175.147 174.900 0.171 0.000 0.996 102 G CA 0.259 45.536 45.100 0.296 0.000 0.626 102 G HN 0.621 nan 8.290 nan 0.000 0.509 103 E N 1.333 121.598 120.200 0.108 0.000 2.227 103 E HA 0.566 4.928 4.350 0.020 0.000 0.282 103 E C 0.584 177.211 176.600 0.046 0.000 1.015 103 E CA 0.103 56.538 56.400 0.058 0.000 0.823 103 E CB 0.868 30.590 29.700 0.037 0.000 1.081 103 E HN 0.234 nan 8.360 nan 0.000 0.396 104 S N 3.424 119.138 115.700 0.023 0.000 2.572 104 S HA 0.057 4.539 4.470 0.020 0.000 0.279 104 S C 1.060 175.661 174.600 0.001 0.000 1.341 104 S CA -0.101 58.103 58.200 0.006 0.000 1.043 104 S CB 0.768 63.965 63.200 -0.005 0.000 0.887 104 S HN 0.707 nan 8.310 nan 0.000 0.516 105 R N 2.380 122.874 120.500 -0.010 0.000 2.193 105 R HA -0.015 4.337 4.340 0.020 0.000 0.229 105 R C 1.523 177.819 176.300 -0.008 0.000 1.110 105 R CA 1.471 57.566 56.100 -0.008 0.000 0.988 105 R CB -0.330 29.957 30.300 -0.022 0.000 0.871 105 R HN 0.671 nan 8.270 nan 0.000 0.458 106 L N -0.475 120.742 121.223 -0.010 0.000 2.416 106 L HA 0.020 4.372 4.340 0.020 0.000 0.216 106 L C 1.989 178.852 176.870 -0.012 0.000 1.098 106 L CA 0.317 55.150 54.840 -0.011 0.000 0.840 106 L CB -0.349 41.705 42.059 -0.009 0.000 0.981 106 L HN 0.201 nan 8.230 nan 0.000 0.462 107 N N 1.116 119.811 118.700 -0.008 0.000 2.453 107 N HA -0.106 4.646 4.740 0.020 0.000 0.183 107 N C 1.564 177.070 175.510 -0.006 0.000 1.041 107 N CA 0.826 53.872 53.050 -0.006 0.000 0.900 107 N CB 0.194 38.680 38.487 -0.001 0.000 0.961 107 N HN 0.399 nan 8.380 nan 0.000 0.443 108 L N -0.010 121.209 121.223 -0.008 0.000 2.591 108 L HA 0.050 4.402 4.340 0.020 0.000 0.228 108 L C 2.210 179.067 176.870 -0.022 0.000 1.133 108 L CA -0.158 54.676 54.840 -0.010 0.000 0.880 108 L CB -0.074 41.981 42.059 -0.008 0.000 1.033 108 L HN -0.056 nan 8.230 nan 0.000 0.450 109 V N 0.382 120.280 119.914 -0.027 0.000 2.332 109 V HA -0.347 3.785 4.120 0.020 0.000 0.248 109 V C 2.561 178.636 176.094 -0.031 0.000 1.055 109 V CA 2.181 64.456 62.300 -0.042 0.000 1.038 109 V CB 0.155 31.959 31.823 -0.031 0.000 0.651 109 V HN 0.534 nan 8.190 nan 0.000 0.450 110 Q N -0.404 119.389 119.800 -0.012 0.000 2.083 110 Q HA -0.125 4.227 4.340 0.020 0.000 0.198 110 Q C 2.321 178.326 176.000 0.009 0.000 0.969 110 Q CA 1.763 57.567 55.803 0.002 0.000 0.838 110 Q CB -0.203 28.537 28.738 0.004 0.000 0.900 110 Q HN 0.594 nan 8.270 nan 0.000 0.436 111 R N -0.278 120.225 120.500 0.005 0.000 2.096 111 R HA -0.136 4.216 4.340 0.020 0.000 0.240 111 R C 1.885 178.201 176.300 0.027 0.000 1.139 111 R CA 1.905 58.013 56.100 0.013 0.000 0.952 111 R CB -0.369 29.937 30.300 0.009 0.000 0.854 111 R HN 0.416 nan 8.270 nan 0.000 0.436 112 N N -0.336 118.368 118.700 0.006 0.000 2.354 112 N HA -0.067 4.685 4.740 0.020 0.000 0.179 112 N C 1.667 177.165 175.510 -0.021 0.000 1.021 112 N CA 0.266 53.321 53.050 0.008 0.000 0.887 112 N CB 0.182 38.629 38.487 -0.067 0.000 0.974 112 N HN -0.045 nan 8.380 nan 0.000 0.437 113 V N 1.962 121.847 119.914 -0.049 0.000 2.287 113 V HA -0.288 3.844 4.120 0.020 0.000 0.248 113 V C 1.639 177.786 176.094 0.089 0.000 1.053 113 V CA 1.813 64.099 62.300 -0.025 0.000 1.027 113 V CB -0.536 31.302 31.823 0.025 0.000 0.646 113 V HN 0.369 nan 8.190 nan 0.000 0.447 114 N N -0.483 118.272 118.700 0.092 0.000 2.192 114 N HA -0.189 4.563 4.740 0.020 0.000 0.188 114 N C 1.765 177.370 175.510 0.158 0.000 1.013 114 N CA 1.501 54.617 53.050 0.110 0.000 0.863 114 N CB -0.182 38.345 38.487 0.066 0.000 0.990 114 N HN 0.441 nan 8.380 nan 0.000 0.430 115 I N -0.250 120.439 120.570 0.198 0.000 2.439 115 I HA -0.187 3.995 4.170 0.020 0.000 0.251 115 I C 1.224 177.536 176.117 0.325 0.000 1.139 115 I CA 0.748 62.201 61.300 0.254 0.000 1.438 115 I CB 0.034 38.184 38.000 0.250 0.000 1.085 115 I HN 0.072 nan 8.210 nan 0.000 0.427 116 F N 1.165 121.137 119.950 0.037 0.000 2.325 116 F HA -0.123 4.415 4.527 0.019 0.000 0.299 116 F C 2.298 178.081 175.800 -0.029 0.000 1.090 116 F CA 1.115 59.107 58.000 -0.014 0.000 1.392 116 F CB -0.538 38.419 39.000 -0.071 0.000 1.053 116 F HN -0.103 nan 8.300 nan 0.000 0.521 117 K N -1.176 119.334 120.400 0.183 0.000 2.209 117 K HA -0.196 4.136 4.320 0.020 0.000 0.204 117 K C 1.930 178.596 176.600 0.110 0.000 1.048 117 K CA 1.238 57.596 56.287 0.118 0.000 0.940 117 K CB -0.297 32.288 32.500 0.143 0.000 0.729 117 K HN 0.206 nan 8.250 nan 0.000 0.451 118 F N 0.599 120.533 119.950 -0.027 0.000 2.262 118 F HA 0.102 4.641 4.527 0.020 0.000 0.292 118 F C 1.642 177.349 175.800 -0.154 0.000 1.081 118 F CA 0.641 58.600 58.000 -0.069 0.000 1.355 118 F CB 0.126 39.109 39.000 -0.028 0.000 1.069 118 F HN -0.144 nan 8.300 nan 0.000 0.506 119 I N -0.309 120.154 120.570 -0.177 0.000 2.206 119 I HA -0.229 3.953 4.170 0.020 0.000 0.239 119 I C 2.204 178.072 176.117 -0.415 0.000 1.078 119 I CA 0.514 61.619 61.300 -0.326 0.000 1.367 119 I CB -0.307 37.547 38.000 -0.242 0.000 1.078 119 I HN 0.001 nan 8.210 nan 0.000 0.413 120 I N 1.328 121.686 120.570 -0.354 0.000 2.127 120 I HA -0.185 3.998 4.170 0.020 0.000 0.241 120 I C -0.191 175.731 176.117 -0.324 0.000 1.075 120 I CA 2.019 63.121 61.300 -0.329 0.000 1.334 120 I CB -2.932 34.898 38.000 -0.283 0.000 1.040 120 I HN 0.126 nan 8.210 nan 0.000 0.405 121 P HA -0.111 nan 4.420 nan 0.000 0.217 121 P C 1.405 178.508 177.300 -0.327 0.000 1.148 121 P CA 1.317 64.245 63.100 -0.287 0.000 0.828 121 P CB -0.028 31.528 31.700 -0.239 0.000 0.783 122 N N -1.022 117.395 118.700 -0.472 0.000 2.135 122 N HA -0.079 4.673 4.740 0.020 0.000 0.186 122 N C 1.749 177.104 175.510 -0.258 0.000 1.027 122 N CA 0.903 53.623 53.050 -0.551 0.000 0.849 122 N CB -1.120 36.575 38.487 -1.321 0.000 1.002 122 N HN -0.050 nan 8.380 nan 0.000 0.425 123 V N 1.187 120.974 119.914 -0.212 0.000 2.252 123 V HA -0.188 3.944 4.120 0.020 0.000 0.249 123 V C 2.348 178.446 176.094 0.008 0.000 1.056 123 V CA 1.895 64.220 62.300 0.042 0.000 1.022 123 V CB -0.878 30.950 31.823 0.008 0.000 0.641 123 V HN 0.297 nan 8.190 nan 0.000 0.445 124 V N -0.818 119.024 119.914 -0.120 0.000 3.444 124 V HA -0.063 4.069 4.120 0.020 0.000 0.271 124 V C 2.074 178.101 176.094 -0.113 0.000 1.188 124 V CA 1.906 64.154 62.300 -0.088 0.000 1.168 124 V CB -0.620 31.030 31.823 -0.288 0.000 0.810 124 V HN 0.562 nan 8.190 nan 0.000 0.500 125 K N -0.671 119.613 120.400 -0.193 0.000 2.067 125 K HA -0.052 4.280 4.320 0.020 0.000 0.203 125 K C 1.908 178.207 176.600 -0.503 0.000 1.048 125 K CA 1.606 57.674 56.287 -0.365 0.000 0.954 125 K CB -0.235 31.984 32.500 -0.468 0.000 0.737 125 K HN 0.608 nan 8.250 nan 0.000 0.444 126 Y N 0.443 120.721 120.300 -0.036 0.000 2.420 126 Y HA 0.058 4.620 4.550 0.020 0.000 0.292 126 Y C 0.727 176.624 175.900 -0.004 0.000 1.119 126 Y CA 0.368 58.464 58.100 -0.008 0.000 1.229 126 Y CB 0.651 39.127 38.460 0.028 0.000 1.026 126 Y HN -0.125 nan 8.280 nan 0.000 0.554 127 S N 0.979 116.745 115.700 0.110 0.000 2.130 127 S HA 0.211 4.693 4.470 0.020 0.000 0.165 127 S C -2.242 172.392 174.600 0.056 0.000 1.677 127 S CA -0.989 57.258 58.200 0.079 0.000 1.227 127 S CB 0.797 64.070 63.200 0.121 0.000 1.115 127 S HN 0.052 nan 8.310 nan 0.000 0.452 128 P HA -0.062 nan 4.420 nan 0.000 0.226 128 P C 0.473 177.623 177.300 -0.249 0.000 1.153 128 P CA 1.015 64.033 63.100 -0.136 0.000 0.777 128 P CB 0.000 31.486 31.700 -0.358 0.000 0.794 129 H N -1.616 117.440 119.070 -0.023 0.000 2.528 129 H HA 0.171 4.738 4.556 0.019 0.000 0.282 129 H C 0.970 176.190 175.328 -0.181 0.000 1.097 129 H CA -0.648 55.312 56.048 -0.147 0.000 1.121 129 H CB -0.670 29.048 29.762 -0.073 0.000 1.590 129 H HN 0.239 nan 8.280 nan 0.000 0.553 130 C N 0.406 119.676 119.300 -0.050 0.000 2.396 130 C HA 0.659 5.131 4.460 0.020 0.000 0.359 130 C C 0.398 175.372 174.990 -0.027 0.000 1.307 130 C CA -0.892 58.140 59.018 0.023 0.000 2.392 130 C CB 1.082 28.896 27.740 0.124 0.000 2.245 130 C HN 0.117 nan 8.230 nan 0.000 0.615 131 K N 0.844 121.276 120.400 0.053 0.000 2.159 131 K HA 0.692 5.024 4.320 0.020 0.000 0.266 131 K C -0.863 175.832 176.600 0.158 0.000 0.975 131 K CA -0.070 56.267 56.287 0.084 0.000 0.865 131 K CB 1.134 33.668 32.500 0.057 0.000 1.087 131 K HN 0.701 nan 8.250 nan 0.000 0.446 132 L N 4.149 125.504 121.223 0.220 0.000 2.296 132 L HA 0.479 4.831 4.340 0.020 0.000 0.286 132 L C -0.980 175.974 176.870 0.141 0.000 1.023 132 L CA -1.070 53.884 54.840 0.189 0.000 0.812 132 L CB 1.167 43.358 42.059 0.220 0.000 1.223 132 L HN 0.411 nan 8.230 nan 0.000 0.421 133 L N 5.263 126.544 121.223 0.098 0.000 2.294 133 L HA 0.472 4.824 4.340 0.020 0.000 0.283 133 L C -0.693 176.225 176.870 0.081 0.000 1.015 133 L CA -0.294 54.594 54.840 0.081 0.000 0.831 133 L CB 1.544 43.633 42.059 0.050 0.000 1.217 133 L HN 0.234 nan 8.230 nan 0.000 0.420 134 V N 6.385 126.361 119.914 0.104 0.000 2.406 134 V HA 0.213 4.345 4.120 0.020 0.000 0.272 134 V C 0.766 176.918 176.094 0.097 0.000 1.043 134 V CA -0.306 62.077 62.300 0.138 0.000 0.915 134 V CB 1.211 33.144 31.823 0.183 0.000 0.988 134 V HN 0.725 nan 8.190 nan 0.000 0.466 135 V N 2.387 122.361 119.914 0.101 0.000 3.212 135 V HA 0.039 4.171 4.120 0.020 0.000 0.244 135 V C 1.186 177.326 176.094 0.077 0.000 1.151 135 V CA 0.345 62.680 62.300 0.058 0.000 1.119 135 V CB 0.325 32.168 31.823 0.033 0.000 0.838 135 V HN 0.816 nan 8.190 nan 0.000 0.470 136 S N 2.127 117.907 115.700 0.133 0.000 2.558 136 S HA 0.048 4.530 4.470 0.020 0.000 0.287 136 S C 0.198 174.819 174.600 0.036 0.000 1.321 136 S CA 0.153 58.419 58.200 0.111 0.000 1.048 136 S CB 0.030 63.362 63.200 0.221 0.000 0.844 136 S HN 0.467 nan 8.310 nan 0.000 0.512 137 N N 2.755 121.471 118.700 0.028 0.000 2.508 137 N HA 0.351 5.104 4.740 0.020 0.000 0.285 137 N C -2.700 172.784 175.510 -0.043 0.000 1.144 137 N CA -1.701 51.360 53.050 0.019 0.000 0.978 137 N CB 0.676 39.194 38.487 0.052 0.000 1.180 137 N HN 0.293 nan 8.380 nan 0.000 0.484 138 P HA 0.005 nan 4.420 nan 0.000 0.276 138 P C 0.960 178.257 177.300 -0.004 0.000 1.264 138 P CA -0.097 63.002 63.100 -0.002 0.000 0.769 138 P CB 0.841 32.534 31.700 -0.011 0.000 0.840 139 V N 3.373 123.325 119.914 0.063 0.000 2.626 139 V HA -0.181 3.951 4.120 0.020 0.000 0.252 139 V C 1.364 177.476 176.094 0.030 0.000 1.067 139 V CA 2.019 64.343 62.300 0.041 0.000 1.081 139 V CB -0.622 31.237 31.823 0.061 0.000 0.686 139 V HN 0.382 nan 8.190 nan 0.000 0.468 140 D N 0.067 120.504 120.400 0.062 0.000 2.137 140 D HA -0.055 4.597 4.640 0.020 0.000 0.202 140 D C 2.143 178.466 176.300 0.038 0.000 0.970 140 D CA 1.170 55.221 54.000 0.086 0.000 0.837 140 D CB -0.030 40.844 40.800 0.124 0.000 0.981 140 D HN 0.400 nan 8.370 nan 0.000 0.475 141 I N 1.273 121.851 120.570 0.014 0.000 2.252 141 I HA -0.152 4.030 4.170 0.020 0.000 0.245 141 I C 2.492 178.578 176.117 -0.051 0.000 1.102 141 I CA 0.734 62.038 61.300 0.008 0.000 1.385 141 I CB -1.025 36.969 38.000 -0.010 0.000 1.064 141 I HN 0.027 nan 8.210 nan 0.000 0.414 142 L N -0.003 121.124 121.223 -0.160 0.000 2.376 142 L HA -0.124 4.228 4.340 0.020 0.000 0.219 142 L C 2.361 179.106 176.870 -0.207 0.000 1.133 142 L CA 0.820 55.456 54.840 -0.341 0.000 0.816 142 L CB -0.699 40.994 42.059 -0.609 0.000 0.933 142 L HN 0.254 nan 8.230 nan 0.000 0.449 143 T N -1.186 113.257 114.554 -0.185 0.000 2.732 143 T HA -0.226 4.136 4.350 0.020 0.000 0.261 143 T C 1.694 176.024 174.700 -0.617 0.000 1.040 143 T CA 1.147 63.075 62.100 -0.286 0.000 1.145 143 T CB -0.363 68.402 68.868 -0.173 0.000 0.866 143 T HN 0.314 nan 8.240 nan 0.000 0.427 144 Y N 2.053 121.784 120.300 -0.949 0.000 2.151 144 Y HA -0.217 4.345 4.550 0.020 0.000 0.284 144 Y C 2.206 178.016 175.900 -0.150 0.000 1.166 144 Y CA 1.020 58.748 58.100 -0.621 0.000 1.163 144 Y CB -0.651 37.714 38.460 -0.158 0.000 0.974 144 Y HN -0.033 nan 8.280 nan 0.000 0.511 145 V N 0.468 120.262 119.914 -0.198 0.000 2.343 145 V HA -0.320 3.812 4.120 0.020 0.000 0.247 145 V C 2.706 178.598 176.094 -0.337 0.000 1.051 145 V CA 1.733 63.767 62.300 -0.443 0.000 1.036 145 V CB -1.513 30.083 31.823 -0.378 0.000 0.654 145 V HN 0.608 nan 8.190 nan 0.000 0.451 146 A N -0.858 121.914 122.820 -0.080 0.000 1.940 146 A HA -0.297 4.035 4.320 0.020 0.000 0.219 146 A C 1.957 179.497 177.584 -0.074 0.000 1.176 146 A CA 2.123 54.155 52.037 -0.008 0.000 0.631 146 A CB -0.877 18.200 19.000 0.128 0.000 0.814 146 A HN 0.773 nan 8.150 nan 0.000 0.446 147 W N 0.861 122.008 121.300 -0.255 0.000 2.379 147 W HA -0.094 4.578 4.660 0.020 0.000 0.307 147 W C 1.995 178.399 176.519 -0.190 0.000 1.200 147 W CA 1.848 59.104 57.345 -0.148 0.000 1.297 147 W CB -0.002 29.454 29.460 -0.006 0.000 1.140 147 W HN 0.085 nan 8.180 nan 0.000 0.507 148 K N 0.460 120.575 120.400 -0.476 0.000 2.002 148 K HA -0.179 4.153 4.320 0.020 0.000 0.209 148 K C 1.999 178.379 176.600 -0.366 0.000 1.048 148 K CA 2.153 58.096 56.287 -0.573 0.000 0.930 148 K CB -1.094 31.170 32.500 -0.393 0.000 0.714 148 K HN 0.334 nan 8.250 nan 0.000 0.438 149 I N 1.471 121.842 120.570 -0.333 0.000 2.099 149 I HA -0.324 3.858 4.170 0.020 0.000 0.239 149 I C 2.737 178.689 176.117 -0.275 0.000 1.066 149 I CA 1.757 62.915 61.300 -0.236 0.000 1.324 149 I CB -0.649 37.209 38.000 -0.237 0.000 1.037 149 I HN 0.217 nan 8.210 nan 0.000 0.401 150 S N 0.827 116.313 115.700 -0.357 0.000 2.383 150 S HA -0.118 4.364 4.470 0.020 0.000 0.229 150 S C 1.887 176.220 174.600 -0.446 0.000 1.030 150 S CA 1.146 59.027 58.200 -0.531 0.000 1.002 150 S CB -0.658 62.062 63.200 -0.800 0.000 0.829 150 S HN 0.724 nan 8.310 nan 0.000 0.467 151 G N 0.384 108.987 108.800 -0.329 0.000 2.148 151 G HA2 -0.262 3.710 3.960 0.020 0.000 0.254 151 G HA3 -0.262 3.710 3.960 0.020 0.000 0.254 151 G C 0.075 175.012 174.900 0.061 0.000 0.981 151 G CA 0.193 45.173 45.100 -0.200 0.000 0.670 151 G HN 0.591 nan 8.290 nan 0.000 0.528 152 F N 1.866 121.798 119.950 -0.029 0.000 2.450 152 F HA 0.279 4.818 4.527 0.020 0.000 0.339 152 F C -0.542 175.383 175.800 0.208 0.000 1.146 152 F CA -1.822 56.235 58.000 0.094 0.000 1.267 152 F CB 0.744 39.832 39.000 0.147 0.000 1.178 152 F HN -0.020 nan 8.300 nan 0.000 0.585 153 P HA -0.016 nan 4.420 nan 0.000 0.270 153 P C -0.354 177.203 177.300 0.429 0.000 1.223 153 P CA -0.251 63.063 63.100 0.355 0.000 0.785 153 P CB 0.638 32.448 31.700 0.183 0.000 0.923 154 K N 1.886 122.510 120.400 0.374 0.000 2.280 154 K HA -0.164 4.168 4.320 0.020 0.000 0.202 154 K C 1.316 177.969 176.600 0.087 0.000 1.047 154 K CA 1.423 57.788 56.287 0.130 0.000 0.942 154 K CB -0.719 31.691 32.500 -0.150 0.000 0.739 154 K HN 0.378 nan 8.250 nan 0.000 0.457 155 N N 1.651 120.406 118.700 0.092 0.000 2.364 155 N HA -0.193 4.559 4.740 0.020 0.000 0.183 155 N C 1.165 176.726 175.510 0.085 0.000 1.022 155 N CA 0.939 54.025 53.050 0.060 0.000 0.883 155 N CB -0.184 38.328 38.487 0.042 0.000 0.965 155 N HN 0.316 nan 8.380 nan 0.000 0.438 156 R N 0.383 120.961 120.500 0.131 0.000 2.393 156 R HA 0.272 4.624 4.340 0.020 0.000 0.244 156 R C -0.473 175.976 176.300 0.248 0.000 0.920 156 R CA -0.041 56.136 56.100 0.127 0.000 1.076 156 R CB 0.862 31.153 30.300 -0.014 0.000 1.119 156 R HN 0.043 nan 8.270 nan 0.000 0.524 157 V N 1.886 121.965 119.914 0.276 0.000 2.447 157 V HA 0.425 4.557 4.120 0.020 0.000 0.292 157 V C -0.478 175.781 176.094 0.274 0.000 1.021 157 V CA -0.718 61.771 62.300 0.315 0.000 0.850 157 V CB 1.887 33.967 31.823 0.429 0.000 1.005 157 V HN 0.048 nan 8.190 nan 0.000 0.426 158 I N 3.383 124.076 120.570 0.205 0.000 2.465 158 I HA 0.726 4.908 4.170 0.020 0.000 0.291 158 I C 0.709 176.913 176.117 0.145 0.000 1.014 158 I CA -0.250 61.147 61.300 0.162 0.000 1.093 158 I CB 2.209 40.271 38.000 0.104 0.000 1.267 158 I HN 0.693 nan 8.210 nan 0.000 0.431 159 G N 2.141 111.033 108.800 0.153 0.000 2.356 159 G HA2 0.363 4.335 3.960 0.020 0.000 0.322 159 G HA3 0.363 4.335 3.960 0.020 0.000 0.322 159 G C 0.813 175.744 174.900 0.051 0.000 1.125 159 G CA -0.215 44.948 45.100 0.105 0.000 0.885 159 G HN 0.720 nan 8.290 nan 0.000 0.467 160 S N 1.839 117.542 115.700 0.005 0.000 2.469 160 S HA 0.087 4.569 4.470 0.020 0.000 0.238 160 S C 2.047 176.598 174.600 -0.081 0.000 0.998 160 S CA 0.898 59.071 58.200 -0.046 0.000 0.957 160 S CB -0.724 62.432 63.200 -0.072 0.000 0.764 160 S HN 2.027 nan 8.310 nan 0.000 0.514 161 G N 0.994 109.753 108.800 -0.069 0.000 2.660 161 G HA2 -0.384 3.588 3.960 0.020 0.000 0.338 161 G HA3 -0.384 3.588 3.960 0.020 0.000 0.338 161 G C 0.737 175.582 174.900 -0.092 0.000 1.336 161 G CA 0.567 45.644 45.100 -0.038 0.000 0.990 161 G HN 0.828 nan 8.290 nan 0.000 0.537 162 C N 0.915 120.222 119.300 0.011 0.000 2.480 162 C HA 0.294 4.766 4.460 0.020 0.000 0.317 162 C C 2.231 177.231 174.990 0.017 0.000 1.300 162 C CA 0.331 59.376 59.018 0.044 0.000 1.706 162 C CB -1.870 25.916 27.740 0.076 0.000 1.840 162 C HN 0.710 nan 8.230 nan 0.000 0.596 163 N N 1.289 119.981 118.700 -0.013 0.000 2.142 163 N HA -0.117 4.635 4.740 0.020 0.000 0.186 163 N C 1.594 177.099 175.510 -0.009 0.000 1.023 163 N CA 1.211 54.258 53.050 -0.005 0.000 0.852 163 N CB -0.102 38.379 38.487 -0.009 0.000 0.998 163 N HN 0.387 nan 8.380 nan 0.000 0.424 164 L N 0.498 121.707 121.223 -0.023 0.000 2.131 164 L HA 0.045 4.397 4.340 0.020 0.000 0.206 164 L C 1.002 177.918 176.870 0.077 0.000 1.087 164 L CA 1.698 56.550 54.840 0.020 0.000 0.767 164 L CB -0.830 41.234 42.059 0.009 0.000 0.917 164 L HN 0.124 nan 8.230 nan 0.000 0.441 165 D N -0.841 119.622 120.400 0.106 0.000 2.104 165 D HA -0.187 4.465 4.640 0.020 0.000 0.194 165 D C 2.233 178.587 176.300 0.090 0.000 0.994 165 D CA 1.707 55.781 54.000 0.124 0.000 0.830 165 D CB -0.217 40.667 40.800 0.141 0.000 0.959 165 D HN 0.259 nan 8.370 nan 0.000 0.452 166 S N -0.339 115.380 115.700 0.032 0.000 2.399 166 S HA -0.098 4.384 4.470 0.020 0.000 0.231 166 S C 2.003 176.633 174.600 0.050 0.000 1.022 166 S CA 0.966 59.163 58.200 -0.005 0.000 0.983 166 S CB -0.214 62.874 63.200 -0.187 0.000 0.803 166 S HN 0.374 nan 8.310 nan 0.000 0.480 167 A N 1.374 124.221 122.820 0.045 0.000 2.016 167 A HA 0.046 4.378 4.320 0.020 0.000 0.217 167 A C 2.079 179.740 177.584 0.129 0.000 1.162 167 A CA 0.739 52.813 52.037 0.061 0.000 0.662 167 A CB -0.263 18.762 19.000 0.043 0.000 0.812 167 A HN 0.379 nan 8.150 nan 0.000 0.450 168 R N -1.607 118.990 120.500 0.161 0.000 2.075 168 R HA -0.018 4.334 4.340 0.020 0.000 0.232 168 R C 1.903 178.385 176.300 0.302 0.000 1.126 168 R CA 1.487 57.719 56.100 0.221 0.000 0.963 168 R CB -0.495 29.918 30.300 0.189 0.000 0.858 168 R HN 0.605 nan 8.270 nan 0.000 0.435 169 F N 1.700 121.705 119.950 0.091 0.000 2.025 169 F HA -0.299 4.240 4.527 0.019 0.000 0.297 169 F C 2.456 178.295 175.800 0.066 0.000 1.132 169 F CA 1.377 59.425 58.000 0.079 0.000 1.191 169 F CB 0.017 39.041 39.000 0.040 0.000 0.963 169 F HN -0.108 nan 8.300 nan 0.000 0.481 170 R N -0.731 119.790 120.500 0.035 0.000 2.153 170 R HA -0.294 4.058 4.340 0.020 0.000 0.252 170 R C 2.021 178.291 176.300 -0.049 0.000 1.158 170 R CA 2.171 58.229 56.100 -0.070 0.000 0.975 170 R CB -1.338 28.947 30.300 -0.026 0.000 0.871 170 R HN 0.531 nan 8.270 nan 0.000 0.450 171 Y N 1.142 121.407 120.300 -0.059 0.000 2.220 171 Y HA -0.088 4.474 4.550 0.020 0.000 0.291 171 Y C 2.017 177.873 175.900 -0.074 0.000 1.129 171 Y CA 1.205 59.263 58.100 -0.071 0.000 1.161 171 Y CB -0.322 38.114 38.460 -0.039 0.000 0.997 171 Y HN -0.087 nan 8.280 nan 0.000 0.522 172 L N -0.486 120.536 121.223 -0.334 0.000 2.131 172 L HA -0.163 4.189 4.340 0.020 0.000 0.206 172 L C 2.707 179.380 176.870 -0.329 0.000 1.087 172 L CA 1.221 55.824 54.840 -0.396 0.000 0.767 172 L CB -0.459 41.542 42.059 -0.097 0.000 0.917 172 L HN 0.321 nan 8.230 nan 0.000 0.441 173 M N -0.114 119.329 119.600 -0.262 0.000 2.115 173 M HA -0.211 4.281 4.480 0.020 0.000 0.258 173 M C 2.203 178.437 176.300 -0.111 0.000 1.071 173 M CA 2.407 57.625 55.300 -0.136 0.000 1.100 173 M CB -0.607 31.863 32.600 -0.218 0.000 1.292 173 M HN 0.324 nan 8.290 nan 0.000 0.415 174 G N -0.686 108.011 108.800 -0.171 0.000 2.442 174 G HA2 -0.254 3.718 3.960 0.020 0.000 0.219 174 G HA3 -0.254 3.718 3.960 0.020 0.000 0.219 174 G C 1.362 176.153 174.900 -0.182 0.000 1.141 174 G CA 0.938 45.951 45.100 -0.146 0.000 0.763 174 G HN 0.583 nan 8.290 nan 0.000 0.554 175 E N 0.219 120.225 120.200 -0.323 0.000 2.085 175 E HA -0.127 4.235 4.350 0.020 0.000 0.194 175 E C 2.705 179.189 176.600 -0.193 0.000 0.994 175 E CA 0.683 56.900 56.400 -0.306 0.000 0.801 175 E CB -0.087 29.311 29.700 -0.504 0.000 0.743 175 E HN 0.335 nan 8.360 nan 0.000 0.453 176 R N -0.272 120.113 120.500 -0.191 0.000 2.115 176 R HA -0.068 4.284 4.340 0.020 0.000 0.226 176 R C 2.009 178.301 176.300 -0.014 0.000 1.100 176 R CA 0.505 56.517 56.100 -0.146 0.000 0.980 176 R CB -0.006 30.120 30.300 -0.290 0.000 0.875 176 R HN 0.147 nan 8.270 nan 0.000 0.445 177 L N -0.467 120.772 121.223 0.027 0.000 2.558 177 L HA 0.190 4.542 4.340 0.020 0.000 0.225 177 L C 1.038 177.915 176.870 0.011 0.000 1.128 177 L CA 0.932 55.807 54.840 0.057 0.000 0.868 177 L CB -0.531 41.567 42.059 0.066 0.000 1.006 177 L HN 0.414 nan 8.230 nan 0.000 0.454 178 G N 0.027 108.813 108.800 -0.023 0.000 2.246 178 G HA2 -0.205 3.767 3.960 0.020 0.000 0.273 178 G HA3 -0.205 3.767 3.960 0.020 0.000 0.273 178 G C -0.011 174.885 174.900 -0.008 0.000 1.055 178 G CA 0.437 45.525 45.100 -0.021 0.000 0.851 178 G HN 0.173 nan 8.290 nan 0.000 0.500 179 V N 0.017 119.922 119.914 -0.015 0.000 2.971 179 V HA 0.444 4.576 4.120 0.020 0.000 0.309 179 V C 0.440 176.544 176.094 0.018 0.000 1.130 179 V CA -1.454 60.856 62.300 0.016 0.000 0.964 179 V CB 1.992 33.825 31.823 0.018 0.000 1.029 179 V HN 0.471 nan 8.190 nan 0.000 0.427 180 H N 2.205 121.262 119.070 -0.021 0.000 2.928 180 H HA 0.129 4.697 4.556 0.021 0.000 0.338 180 H C 1.289 176.593 175.328 -0.039 0.000 1.047 180 H CA 0.742 56.782 56.048 -0.015 0.000 1.435 180 H CB 1.838 31.596 29.762 -0.006 0.000 1.428 180 H HN 0.879 nan 8.280 nan 0.000 0.590 181 A N 5.656 128.412 122.820 -0.107 0.000 1.958 181 A HA -0.214 4.118 4.320 0.020 0.000 0.221 181 A C 2.371 180.004 177.584 0.082 0.000 1.178 181 A CA 1.251 53.288 52.037 0.000 0.000 0.642 181 A CB -0.386 18.615 19.000 0.001 0.000 0.816 181 A HN 0.626 nan 8.150 nan 0.000 0.453 182 L N -0.305 121.129 121.223 0.351 0.000 2.263 182 L HA -0.106 4.246 4.340 0.020 0.000 0.216 182 L C 2.149 178.983 176.870 -0.059 0.000 1.111 182 L CA 2.093 56.997 54.840 0.107 0.000 0.773 182 L CB -0.972 41.079 42.059 -0.013 0.000 0.906 182 L HN 0.364 nan 8.230 nan 0.000 0.439 183 S N -2.619 113.045 115.700 -0.060 0.000 2.539 183 S HA 0.107 4.589 4.470 0.020 0.000 0.221 183 S C 0.600 175.020 174.600 -0.299 0.000 0.987 183 S CA -0.418 57.699 58.200 -0.139 0.000 0.929 183 S CB 0.244 63.447 63.200 0.005 0.000 0.832 183 S HN 0.299 nan 8.310 nan 0.000 0.492 184 C N 3.583 122.693 119.300 -0.316 0.000 2.295 184 C HA 0.538 5.010 4.460 0.020 0.000 0.331 184 C C 0.179 174.935 174.990 -0.390 0.000 1.280 184 C CA -1.029 57.831 59.018 -0.264 0.000 1.746 184 C CB -0.518 27.139 27.740 -0.139 0.000 2.328 184 C HN 0.475 nan 8.230 nan 0.000 0.521 185 H N 1.013 120.114 119.070 0.053 0.000 2.533 185 H HA 0.761 5.329 4.556 0.019 0.000 0.343 185 H C 0.313 175.730 175.328 0.147 0.000 1.160 185 H CA 0.086 56.194 56.048 0.101 0.000 1.218 185 H CB 2.080 31.941 29.762 0.165 0.000 1.566 185 H HN 1.000 nan 8.280 nan 0.000 0.522 186 G N 1.036 110.014 108.800 0.297 0.000 2.368 186 G HA2 0.194 4.166 3.960 0.020 0.000 0.301 186 G HA3 0.194 4.166 3.960 0.020 0.000 0.301 186 G C -2.339 172.683 174.900 0.204 0.000 1.640 186 G CA -1.046 44.315 45.100 0.434 0.000 0.941 186 G HN 0.372 nan 8.290 nan 0.000 0.695 187 W N 1.058 122.440 121.300 0.138 0.000 2.736 187 W HA 0.778 5.451 4.660 0.021 0.000 0.335 187 W C -0.196 176.225 176.519 -0.163 0.000 1.059 187 W CA -0.995 56.362 57.345 0.020 0.000 1.226 187 W CB 1.751 31.215 29.460 0.007 0.000 1.416 187 W HN 0.331 nan 8.180 nan 0.000 0.505 188 I N 4.201 124.776 120.570 0.009 0.000 2.404 188 I HA 0.483 4.665 4.170 0.020 0.000 0.293 188 I C -0.616 175.516 176.117 0.025 0.000 0.992 188 I CA -1.063 60.171 61.300 -0.110 0.000 1.149 188 I CB 1.143 39.049 38.000 -0.157 0.000 1.315 188 I HN 0.199 nan 8.210 nan 0.000 0.446 189 L N 3.356 124.570 121.223 -0.015 0.000 2.359 189 L HA 0.929 5.281 4.340 0.020 0.000 0.256 189 L C 0.467 177.331 176.870 -0.010 0.000 1.026 189 L CA 0.158 55.002 54.840 0.007 0.000 0.828 189 L CB 1.775 43.824 42.059 -0.017 0.000 1.406 189 L HN 0.896 nan 8.230 nan 0.000 0.413 190 G N 0.561 109.351 108.800 -0.017 0.000 2.513 190 G HA2 -0.167 3.805 3.960 0.020 0.000 0.227 190 G HA3 -0.167 3.805 3.960 0.020 0.000 0.227 190 G C -0.346 174.580 174.900 0.043 0.000 1.176 190 G CA -0.013 45.087 45.100 0.001 0.000 0.967 190 G HN 0.751 nan 8.290 nan 0.000 0.587 191 E N 0.771 121.006 120.200 0.058 0.000 2.316 191 E HA 0.303 4.665 4.350 0.020 0.000 0.275 191 E C 0.018 176.687 176.600 0.116 0.000 1.029 191 E CA -0.408 56.041 56.400 0.082 0.000 0.871 191 E CB 0.333 30.069 29.700 0.059 0.000 1.022 191 E HN 0.604 nan 8.360 nan 0.000 0.418 192 H N 4.163 123.253 119.070 0.033 0.000 3.524 192 H HA 0.240 4.808 4.556 0.021 0.000 0.242 192 H C 0.119 175.463 175.328 0.026 0.000 1.328 192 H CA 1.384 57.450 56.048 0.031 0.000 1.534 192 H CB -0.534 29.247 29.762 0.033 0.000 1.689 192 H HN 0.714 nan 8.280 nan 0.000 0.537 193 G N 3.508 112.225 108.800 -0.137 0.000 2.366 193 G HA2 -0.199 3.773 3.960 0.020 0.000 0.190 193 G HA3 -0.199 3.773 3.960 0.020 0.000 0.190 193 G C 0.269 175.118 174.900 -0.085 0.000 1.299 193 G CA -0.067 44.913 45.100 -0.201 0.000 1.056 193 G HN 0.372 nan 8.290 nan 0.000 0.468 194 D N 0.618 120.975 120.400 -0.072 0.000 2.265 194 D HA 0.002 4.654 4.640 0.020 0.000 0.208 194 D C 2.203 178.491 176.300 -0.019 0.000 0.977 194 D CA 1.959 55.926 54.000 -0.055 0.000 0.871 194 D CB -0.003 40.767 40.800 -0.050 0.000 0.925 194 D HN 0.632 nan 8.370 nan 0.000 0.485 195 S N -0.825 114.878 115.700 0.006 0.000 2.711 195 S HA 0.204 4.686 4.470 0.020 0.000 0.247 195 S C 0.299 174.934 174.600 0.058 0.000 1.079 195 S CA -0.669 57.547 58.200 0.028 0.000 1.050 195 S CB -0.141 63.070 63.200 0.017 0.000 0.885 195 S HN 0.028 nan 8.310 nan 0.000 0.498 196 S N 0.733 116.485 115.700 0.088 0.000 2.585 196 S HA 0.585 5.067 4.470 0.020 0.000 0.273 196 S C -0.058 174.572 174.600 0.050 0.000 1.339 196 S CA -0.554 57.699 58.200 0.089 0.000 1.028 196 S CB 1.038 64.307 63.200 0.115 0.000 0.906 196 S HN 0.298 nan 8.310 nan 0.000 0.528 197 V N 4.339 124.211 119.914 -0.070 0.000 2.357 197 V HA 0.432 4.564 4.120 0.020 0.000 0.284 197 V C -2.204 173.630 176.094 -0.433 0.000 1.018 197 V CA -1.983 60.221 62.300 -0.160 0.000 0.841 197 V CB 1.389 33.195 31.823 -0.028 0.000 0.991 197 V HN 0.820 nan 8.190 nan 0.000 0.437 198 P HA 0.174 nan 4.420 nan 0.000 0.282 198 P C -0.348 176.447 177.300 -0.841 0.000 1.262 198 P CA -0.096 62.337 63.100 -1.113 0.000 0.773 198 P CB 1.283 31.834 31.700 -1.915 0.000 0.879 199 V N 5.061 124.698 119.914 -0.461 0.000 2.162 199 V HA 0.057 4.189 4.120 0.020 0.000 0.255 199 V C 1.051 177.106 176.094 -0.065 0.000 1.304 199 V CA -0.155 62.031 62.300 -0.190 0.000 1.198 199 V CB -1.175 30.631 31.823 -0.028 0.000 1.333 199 V HN 0.615 nan 8.190 nan 0.000 0.493 200 W N 1.616 122.971 121.300 0.093 0.000 2.364 200 W HA -0.224 4.448 4.660 0.021 0.000 0.281 200 W C 2.640 179.211 176.519 0.087 0.000 1.219 200 W CA 1.122 58.539 57.345 0.120 0.000 1.220 200 W CB -0.461 29.058 29.460 0.097 0.000 1.127 200 W HN 0.658 nan 8.180 nan 0.000 0.556 201 S N -0.189 115.663 115.700 0.254 0.000 2.399 201 S HA -0.045 4.437 4.470 0.020 0.000 0.231 201 S C 1.825 176.497 174.600 0.120 0.000 1.022 201 S CA 1.280 59.573 58.200 0.155 0.000 0.983 201 S CB -0.786 62.472 63.200 0.096 0.000 0.803 201 S HN 0.226 nan 8.310 nan 0.000 0.480 202 G N 0.849 109.727 108.800 0.130 0.000 3.233 202 G HA2 0.397 4.369 3.960 0.020 0.000 0.234 202 G HA3 0.397 4.369 3.960 0.020 0.000 0.234 202 G C 0.278 175.299 174.900 0.203 0.000 1.137 202 G CA -0.652 44.522 45.100 0.124 0.000 0.763 202 G HN 0.462 nan 8.290 nan 0.000 0.549 203 M N 2.713 122.449 119.600 0.227 0.000 2.217 203 M HA 0.237 4.729 4.480 0.020 0.000 0.352 203 M C -0.146 176.240 176.300 0.144 0.000 1.376 203 M CA 0.185 55.619 55.300 0.224 0.000 1.107 203 M CB 0.270 33.001 32.600 0.218 0.000 1.723 203 M HN 0.332 nan 8.290 nan 0.000 0.461 204 N N 1.678 120.479 118.700 0.168 0.000 2.823 204 N HA 0.552 5.304 4.740 0.020 0.000 0.251 204 N C -2.039 173.570 175.510 0.165 0.000 1.392 204 N CA -0.745 52.382 53.050 0.128 0.000 0.864 204 N CB 1.829 40.384 38.487 0.113 0.000 1.481 204 N HN 0.400 nan 8.380 nan 0.000 0.508 205 V N 0.418 120.400 119.914 0.113 0.000 2.448 205 V HA 0.660 4.792 4.120 0.020 0.000 0.295 205 V C 0.755 176.921 176.094 0.121 0.000 1.025 205 V CA 0.022 62.398 62.300 0.127 0.000 0.859 205 V CB 0.472 32.328 31.823 0.055 0.000 0.988 205 V HN 1.195 nan 8.190 nan 0.000 0.431 206 A N 4.160 127.074 122.820 0.157 0.000 2.822 206 A HA 0.017 4.349 4.320 0.020 0.000 0.287 206 A C 1.788 179.404 177.584 0.053 0.000 1.479 206 A CA 1.317 53.410 52.037 0.092 0.000 0.779 206 A CB -1.630 17.408 19.000 0.065 0.000 1.022 206 A HN 2.644 nan 8.150 nan 0.000 0.532 207 G N -3.053 105.774 108.800 0.045 0.000 2.245 207 G HA2 -0.012 3.960 3.960 0.020 0.000 0.264 207 G HA3 -0.012 3.960 3.960 0.020 0.000 0.264 207 G C 1.201 176.116 174.900 0.026 0.000 0.985 207 G CA 1.085 46.197 45.100 0.019 0.000 0.625 207 G HN 2.390 nan 8.290 nan 0.000 0.536 208 V N 1.740 121.674 119.914 0.034 0.000 2.389 208 V HA 0.694 4.826 4.120 0.020 0.000 0.264 208 V C 0.858 176.967 176.094 0.024 0.000 1.049 208 V CA 0.410 62.724 62.300 0.023 0.000 0.932 208 V CB 1.060 32.892 31.823 0.016 0.000 1.011 208 V HN 1.070 nan 8.190 nan 0.000 0.475 209 S N 5.791 121.503 115.700 0.020 0.000 2.537 209 S HA 0.154 4.636 4.470 0.020 0.000 0.286 209 S C 0.757 175.359 174.600 0.002 0.000 1.299 209 S CA -0.410 57.804 58.200 0.022 0.000 1.067 209 S CB 0.861 64.074 63.200 0.023 0.000 0.864 209 S HN 0.769 nan 8.310 nan 0.000 0.494 210 L N 5.152 126.369 121.223 -0.010 0.000 2.307 210 L HA 0.283 4.635 4.340 0.020 0.000 0.211 210 L C 2.314 179.148 176.870 -0.061 0.000 1.099 210 L CA 1.484 56.275 54.840 -0.081 0.000 0.816 210 L CB -0.686 41.266 42.059 -0.178 0.000 0.952 210 L HN 0.768 nan 8.230 nan 0.000 0.455 211 K N -1.323 119.076 120.400 -0.001 0.000 2.366 211 K HA -0.062 4.270 4.320 0.020 0.000 0.198 211 K C 1.584 178.191 176.600 0.012 0.000 1.044 211 K CA 1.046 57.345 56.287 0.019 0.000 0.973 211 K CB 0.205 32.741 32.500 0.059 0.000 0.767 211 K HN 0.200 nan 8.250 nan 0.000 0.475 212 T N 1.192 115.752 114.554 0.010 0.000 2.942 212 T HA -0.054 4.308 4.350 0.020 0.000 0.265 212 T C 1.333 176.036 174.700 0.004 0.000 1.062 212 T CA 0.511 62.614 62.100 0.004 0.000 1.139 212 T CB 0.051 68.922 68.868 0.005 0.000 0.883 212 T HN 0.074 nan 8.240 nan 0.000 0.468 213 L N 0.341 121.570 121.223 0.011 0.000 2.341 213 L HA 0.210 4.562 4.340 0.020 0.000 0.214 213 L C 0.658 177.571 176.870 0.070 0.000 1.115 213 L CA 1.309 56.163 54.840 0.022 0.000 0.820 213 L CB -0.230 41.830 42.059 0.001 0.000 0.944 213 L HN 0.386 nan 8.230 nan 0.000 0.452 214 H N -1.480 117.544 119.070 -0.078 0.000 2.888 214 H HA 0.167 4.736 4.556 0.021 0.000 0.280 214 H C -2.296 172.976 175.328 -0.093 0.000 1.431 214 H CA -0.830 55.166 56.048 -0.088 0.000 1.573 214 H CB 1.312 30.991 29.762 -0.138 0.000 1.924 214 H HN -0.078 nan 8.280 nan 0.000 0.645 215 P HA -0.124 nan 4.420 nan 0.000 0.222 215 P C 1.215 178.435 177.300 -0.132 0.000 1.147 215 P CA 0.995 64.025 63.100 -0.115 0.000 0.790 215 P CB 0.244 31.880 31.700 -0.106 0.000 0.780 216 E N -0.234 119.824 120.200 -0.236 0.000 2.465 216 E HA -0.006 4.356 4.350 0.020 0.000 0.191 216 E C 0.386 176.950 176.600 -0.060 0.000 1.053 216 E CA -0.364 55.946 56.400 -0.150 0.000 0.869 216 E CB -0.736 28.872 29.700 -0.153 0.000 0.977 216 E HN 0.148 nan 8.360 nan 0.000 0.483 217 L N 1.936 123.188 121.223 0.048 0.000 2.806 217 L HA -0.020 4.332 4.340 0.020 0.000 0.282 217 L C 1.167 177.728 176.870 -0.515 0.000 1.166 217 L CA 2.081 56.851 54.840 -0.117 0.000 0.969 217 L CB -0.235 41.765 42.059 -0.098 0.000 1.304 217 L HN 0.452 nan 8.230 nan 0.000 0.474 218 G N 1.487 109.779 108.800 -0.845 0.000 2.176 218 G HA2 -0.247 3.725 3.960 0.020 0.000 0.232 218 G HA3 -0.247 3.725 3.960 0.020 0.000 0.232 218 G C 0.279 174.802 174.900 -0.628 0.000 0.986 218 G CA 0.341 44.471 45.100 -1.617 0.000 0.643 218 G HN 1.037 nan 8.290 nan 0.000 0.522 219 T N -2.957 111.415 114.554 -0.303 0.000 2.938 219 T HA 0.636 4.998 4.350 0.020 0.000 0.285 219 T C 0.810 175.481 174.700 -0.049 0.000 1.028 219 T CA 0.273 62.306 62.100 -0.112 0.000 1.005 219 T CB 1.881 70.703 68.868 -0.076 0.000 1.157 219 T HN -0.141 nan 8.240 nan 0.000 0.550 220 D N 0.841 121.238 120.400 -0.005 0.000 2.149 220 D HA 0.056 4.708 4.640 0.020 0.000 0.201 220 D C 1.462 177.770 176.300 0.013 0.000 0.972 220 D CA 1.029 55.038 54.000 0.014 0.000 0.835 220 D CB -0.416 40.397 40.800 0.023 0.000 0.966 220 D HN 0.768 nan 8.370 nan 0.000 0.476 221 A N 1.516 124.339 122.820 0.004 0.000 3.074 221 A HA 0.116 4.448 4.320 0.020 0.000 0.251 221 A C -0.258 177.334 177.584 0.013 0.000 1.695 221 A CA -0.265 51.776 52.037 0.006 0.000 1.343 221 A CB -0.653 18.346 19.000 -0.002 0.000 1.078 221 A HN -0.036 nan 8.150 nan 0.000 0.644 222 D N 0.026 120.451 120.400 0.042 0.000 2.425 222 D HA 0.299 4.951 4.640 0.020 0.000 0.240 222 D C 1.081 177.459 176.300 0.129 0.000 1.080 222 D CA -0.732 53.330 54.000 0.104 0.000 0.836 222 D CB 1.141 42.047 40.800 0.178 0.000 1.125 222 D HN 0.032 nan 8.370 nan 0.000 0.525 223 K N 3.493 123.971 120.400 0.129 0.000 2.144 223 K HA -0.246 4.086 4.320 0.020 0.000 0.209 223 K C 0.499 177.159 176.600 0.100 0.000 1.047 223 K CA 1.558 57.908 56.287 0.105 0.000 0.927 223 K CB -0.820 31.744 32.500 0.107 0.000 0.716 223 K HN 0.757 nan 8.250 nan 0.000 0.454 224 E N 1.367 121.662 120.200 0.158 0.000 2.496 224 E HA 0.115 4.477 4.350 0.020 0.000 0.200 224 E C -0.762 175.796 176.600 -0.070 0.000 1.016 224 E CA -0.393 56.036 56.400 0.048 0.000 0.962 224 E CB 0.010 29.761 29.700 0.086 0.000 1.071 224 E HN 0.183 nan 8.360 nan 0.000 0.457 225 Q N -0.365 119.456 119.800 0.035 0.000 2.443 225 Q HA -0.212 4.140 4.340 0.020 0.000 0.337 225 Q C -0.520 175.456 176.000 -0.040 0.000 1.401 225 Q CA 0.446 56.251 55.803 0.003 0.000 0.943 225 Q CB -1.705 27.013 28.738 -0.035 0.000 1.177 225 Q HN 0.583 nan 8.270 nan 0.000 0.394 226 W N 0.362 121.660 121.300 -0.003 0.000 2.519 226 W HA -0.066 4.605 4.660 0.018 0.000 0.266 226 W C 2.191 178.785 176.519 0.125 0.000 1.253 226 W CA 1.042 58.408 57.345 0.036 0.000 1.274 226 W CB 0.049 29.493 29.460 -0.027 0.000 1.114 226 W HN 0.315 nan 8.180 nan 0.000 0.596 227 K N 0.378 120.886 120.400 0.181 0.000 2.209 227 K HA -0.191 4.141 4.320 0.020 0.000 0.204 227 K C 1.610 178.416 176.600 0.343 0.000 1.048 227 K CA 1.045 57.488 56.287 0.260 0.000 0.940 227 K CB -0.045 32.512 32.500 0.094 0.000 0.729 227 K HN 0.134 nan 8.250 nan 0.000 0.451 228 Q N 0.162 120.078 119.800 0.193 0.000 2.515 228 Q HA -0.042 4.310 4.340 0.020 0.000 0.212 228 Q C 1.704 177.801 176.000 0.162 0.000 0.970 228 Q CA 0.431 56.315 55.803 0.134 0.000 0.941 228 Q CB 0.394 29.158 28.738 0.043 0.000 0.998 228 Q HN 0.180 nan 8.270 nan 0.000 0.518 229 V N -0.424 119.666 119.914 0.293 0.000 2.649 229 V HA -0.164 3.968 4.120 0.020 0.000 0.248 229 V C 1.975 178.377 176.094 0.514 0.000 1.054 229 V CA 1.632 64.145 62.300 0.355 0.000 1.073 229 V CB -0.406 31.662 31.823 0.407 0.000 0.699 229 V HN 0.368 nan 8.190 nan 0.000 0.463 230 H N 0.269 119.618 119.070 0.465 0.000 2.544 230 H HA 0.038 4.605 4.556 0.019 0.000 0.269 230 H C 2.005 177.420 175.328 0.144 0.000 0.970 230 H CA 1.257 57.428 56.048 0.206 0.000 1.219 230 H CB 0.193 30.006 29.762 0.085 0.000 1.421 230 H HN 0.211 nan 8.280 nan 0.000 0.555 231 K N 0.776 121.197 120.400 0.035 0.000 2.001 231 K HA -0.083 4.249 4.320 0.020 0.000 0.208 231 K C 2.112 178.683 176.600 -0.049 0.000 1.048 231 K CA 1.717 57.968 56.287 -0.060 0.000 0.932 231 K CB -0.186 32.338 32.500 0.039 0.000 0.715 231 K HN 0.449 nan 8.250 nan 0.000 0.437 232 Q N -0.241 119.582 119.800 0.039 0.000 2.135 232 Q HA -0.134 4.218 4.340 0.020 0.000 0.204 232 Q C 2.019 178.050 176.000 0.052 0.000 0.981 232 Q CA 1.593 57.428 55.803 0.053 0.000 0.856 232 Q CB -0.094 28.696 28.738 0.087 0.000 0.902 232 Q HN 0.117 nan 8.270 nan 0.000 0.425 233 V N 0.412 120.361 119.914 0.058 0.000 2.244 233 V HA -0.234 3.898 4.120 0.020 0.000 0.244 233 V C 2.295 178.377 176.094 -0.021 0.000 1.042 233 V CA 1.774 64.113 62.300 0.066 0.000 1.006 233 V CB -0.741 31.151 31.823 0.116 0.000 0.641 233 V HN 0.390 nan 8.190 nan 0.000 0.446 234 V N 0.252 120.076 119.914 -0.150 0.000 2.453 234 V HA -0.277 3.855 4.120 0.020 0.000 0.252 234 V C 1.900 177.949 176.094 -0.075 0.000 1.068 234 V CA 2.735 64.949 62.300 -0.143 0.000 1.070 234 V CB -0.750 30.936 31.823 -0.229 0.000 0.664 234 V HN 0.605 nan 8.190 nan 0.000 0.461 235 D N -0.213 120.158 120.400 -0.049 0.000 2.347 235 D HA 0.028 4.680 4.640 0.020 0.000 0.213 235 D C 2.343 178.693 176.300 0.084 0.000 0.985 235 D CA 1.081 55.086 54.000 0.009 0.000 0.879 235 D CB 0.161 40.960 40.800 -0.001 0.000 0.919 235 D HN 0.521 nan 8.370 nan 0.000 0.526 236 S N 0.657 116.391 115.700 0.058 0.000 2.368 236 S HA -0.282 4.200 4.470 0.020 0.000 0.226 236 S C 2.098 176.737 174.600 0.065 0.000 1.044 236 S CA 1.610 59.851 58.200 0.068 0.000 1.062 236 S CB -0.237 63.004 63.200 0.068 0.000 0.931 236 S HN 0.432 nan 8.310 nan 0.000 0.440 237 A N -0.016 122.839 122.820 0.058 0.000 1.902 237 A HA -0.141 4.191 4.320 0.020 0.000 0.217 237 A C 1.992 179.606 177.584 0.050 0.000 1.181 237 A CA 1.841 53.905 52.037 0.044 0.000 0.623 237 A CB -0.976 18.039 19.000 0.025 0.000 0.818 237 A HN 0.699 nan 8.150 nan 0.000 0.443 238 Y N 0.662 120.946 120.300 -0.027 0.000 2.242 238 Y HA -0.146 4.416 4.550 0.020 0.000 0.291 238 Y C 2.277 178.165 175.900 -0.021 0.000 1.137 238 Y CA 1.823 59.909 58.100 -0.024 0.000 1.181 238 Y CB 0.043 38.486 38.460 -0.028 0.000 0.989 238 Y HN 0.340 nan 8.280 nan 0.000 0.527 239 E N 0.010 120.283 120.200 0.122 0.000 2.028 239 E HA -0.154 4.208 4.350 0.020 0.000 0.191 239 E C 2.416 178.958 176.600 -0.098 0.000 0.988 239 E CA 1.528 57.934 56.400 0.010 0.000 0.799 239 E CB -0.745 29.009 29.700 0.089 0.000 0.755 239 E HN 0.437 nan 8.360 nan 0.000 0.447 240 V N 2.182 122.056 119.914 -0.067 0.000 2.295 240 V HA -0.240 3.892 4.120 0.020 0.000 0.246 240 V C 2.553 178.551 176.094 -0.159 0.000 1.049 240 V CA 1.487 63.728 62.300 -0.097 0.000 1.024 240 V CB -0.597 31.186 31.823 -0.066 0.000 0.648 240 V HN 0.173 nan 8.190 nan 0.000 0.447 241 I N 0.309 120.786 120.570 -0.155 0.000 2.151 241 I HA -0.359 3.823 4.170 0.020 0.000 0.243 241 I C 2.609 178.596 176.117 -0.218 0.000 1.080 241 I CA 2.333 63.532 61.300 -0.168 0.000 1.339 241 I CB -0.521 37.398 38.000 -0.135 0.000 1.039 241 I HN 0.345 nan 8.210 nan 0.000 0.409 242 K N 1.401 121.608 120.400 -0.321 0.000 2.097 242 K HA -0.173 4.159 4.320 0.020 0.000 0.206 242 K C 2.062 178.555 176.600 -0.180 0.000 1.049 242 K CA 1.390 57.490 56.287 -0.311 0.000 0.933 242 K CB -0.014 32.230 32.500 -0.427 0.000 0.717 242 K HN 0.300 nan 8.250 nan 0.000 0.442 243 L N 0.593 121.724 121.223 -0.154 0.000 2.084 243 L HA -0.070 4.282 4.340 0.020 0.000 0.202 243 L C 2.174 178.972 176.870 -0.119 0.000 1.074 243 L CA 1.393 56.167 54.840 -0.110 0.000 0.757 243 L CB -0.141 41.867 42.059 -0.086 0.000 0.918 243 L HN 0.207 nan 8.230 nan 0.000 0.444 244 K N -1.251 119.043 120.400 -0.177 0.000 2.402 244 K HA 0.375 4.708 4.320 0.020 0.000 0.204 244 K C 1.089 177.507 176.600 -0.302 0.000 1.056 244 K CA 0.591 56.740 56.287 -0.231 0.000 1.069 244 K CB 1.233 33.548 32.500 -0.308 0.000 0.888 244 K HN 0.143 nan 8.250 nan 0.000 0.546 245 G N 0.777 109.445 108.800 -0.220 0.000 2.232 245 G HA2 -0.268 3.704 3.960 0.020 0.000 0.226 245 G HA3 -0.268 3.704 3.960 0.020 0.000 0.226 245 G C -0.156 174.774 174.900 0.050 0.000 0.996 245 G CA 0.333 45.397 45.100 -0.061 0.000 0.626 245 G HN 0.542 nan 8.290 nan 0.000 0.509 246 Y N -1.726 118.534 120.300 -0.067 0.000 2.852 246 Y HA 0.666 5.227 4.550 0.018 0.000 0.350 246 Y C -0.337 175.516 175.900 -0.078 0.000 1.272 246 Y CA -0.579 57.478 58.100 -0.072 0.000 1.086 246 Y CB 0.399 38.809 38.460 -0.082 0.000 1.408 246 Y HN 0.811 nan 8.280 nan 0.000 0.447 247 T N -1.735 112.880 114.554 0.102 0.000 2.887 247 T HA 0.664 5.026 4.350 0.020 0.000 0.288 247 T C -0.031 174.713 174.700 0.073 0.000 1.021 247 T CA 0.173 62.276 62.100 0.006 0.000 1.000 247 T CB 2.007 70.882 68.868 0.012 0.000 1.034 247 T HN 1.566 nan 8.240 nan 0.000 0.467 248 T N -1.670 112.829 114.554 -0.091 0.000 3.636 248 T HA 0.097 4.459 4.350 0.020 0.000 0.279 248 T C 0.986 175.534 174.700 -0.253 0.000 0.977 248 T CA -0.135 61.815 62.100 -0.251 0.000 1.139 248 T CB -0.821 67.763 68.868 -0.473 0.000 1.147 248 T HN 0.624 nan 8.240 nan 0.000 0.442 249 W N 2.650 123.983 121.300 0.055 0.000 2.318 249 W HA 0.189 4.860 4.660 0.019 0.000 0.313 249 W C 3.085 179.608 176.519 0.007 0.000 1.221 249 W CA 1.006 58.364 57.345 0.021 0.000 1.266 249 W CB -0.538 28.921 29.460 -0.002 0.000 1.150 249 W HN 0.517 nan 8.180 nan 0.000 0.496 250 A N 0.110 123.046 122.820 0.194 0.000 1.898 250 A HA -0.169 4.163 4.320 0.020 0.000 0.216 250 A C 1.896 179.522 177.584 0.070 0.000 1.181 250 A CA 1.668 53.770 52.037 0.108 0.000 0.620 250 A CB -0.904 18.137 19.000 0.068 0.000 0.819 250 A HN 0.271 nan 8.150 nan 0.000 0.442 251 I N 0.226 120.825 120.570 0.048 0.000 2.226 251 I HA -0.121 4.061 4.170 0.020 0.000 0.245 251 I C 2.321 178.452 176.117 0.024 0.000 1.100 251 I CA 1.618 62.931 61.300 0.022 0.000 1.374 251 I CB -0.680 37.325 38.000 0.009 0.000 1.057 251 I HN 0.231 nan 8.210 nan 0.000 0.413 252 G N 0.530 109.354 108.800 0.040 0.000 2.459 252 G HA2 -0.241 3.731 3.960 0.020 0.000 0.217 252 G HA3 -0.241 3.731 3.960 0.020 0.000 0.217 252 G C 1.692 176.628 174.900 0.060 0.000 1.183 252 G CA 1.189 46.319 45.100 0.050 0.000 0.776 252 G HN 0.450 nan 8.290 nan 0.000 0.552 253 L N 0.760 122.033 121.223 0.084 0.000 1.989 253 L HA -0.152 4.200 4.340 0.020 0.000 0.211 253 L C 3.180 180.076 176.870 0.043 0.000 1.071 253 L CA 1.608 56.490 54.840 0.070 0.000 0.749 253 L CB -0.588 41.518 42.059 0.079 0.000 0.890 253 L HN 0.420 nan 8.230 nan 0.000 0.431 254 S N -0.449 115.271 115.700 0.034 0.000 2.370 254 S HA -0.166 4.316 4.470 0.020 0.000 0.226 254 S C 1.941 176.532 174.600 -0.015 0.000 1.033 254 S CA 1.617 59.824 58.200 0.011 0.000 1.011 254 S CB -0.254 62.949 63.200 0.005 0.000 0.852 254 S HN 0.188 nan 8.310 nan 0.000 0.457 255 V N 1.881 121.791 119.914 -0.008 0.000 2.453 255 V HA -0.001 4.131 4.120 0.020 0.000 0.247 255 V C 2.952 179.037 176.094 -0.014 0.000 1.048 255 V CA 1.563 63.852 62.300 -0.018 0.000 1.049 255 V CB -1.244 30.574 31.823 -0.007 0.000 0.672 255 V HN 0.644 nan 8.190 nan 0.000 0.457 256 A N -0.103 122.722 122.820 0.008 0.000 2.015 256 A HA -0.263 4.069 4.320 0.020 0.000 0.219 256 A C 1.976 179.566 177.584 0.010 0.000 1.163 256 A CA 1.937 53.984 52.037 0.016 0.000 0.646 256 A CB -0.575 18.445 19.000 0.034 0.000 0.806 256 A HN 0.607 nan 8.150 nan 0.000 0.448 257 D N 0.068 120.470 120.400 0.004 0.000 2.097 257 D HA -0.134 4.518 4.640 0.020 0.000 0.195 257 D C 1.795 178.057 176.300 -0.064 0.000 0.989 257 D CA 1.432 55.436 54.000 0.006 0.000 0.827 257 D CB -0.196 40.620 40.800 0.027 0.000 0.966 257 D HN 0.424 nan 8.370 nan 0.000 0.456 258 L N -0.055 121.072 121.223 -0.160 0.000 2.109 258 L HA 0.002 4.354 4.340 0.020 0.000 0.207 258 L C 2.657 179.469 176.870 -0.096 0.000 1.086 258 L CA 0.903 55.587 54.840 -0.260 0.000 0.760 258 L CB -0.571 41.345 42.059 -0.238 0.000 0.910 258 L HN 0.051 nan 8.230 nan 0.000 0.437 259 A N 0.212 123.005 122.820 -0.045 0.000 1.892 259 A HA -0.306 4.026 4.320 0.020 0.000 0.218 259 A C 2.252 179.843 177.584 0.011 0.000 1.188 259 A CA 2.143 54.176 52.037 -0.007 0.000 0.631 259 A CB -0.654 18.348 19.000 0.004 0.000 0.822 259 A HN 0.491 nan 8.150 nan 0.000 0.447 260 E N -0.093 120.118 120.200 0.019 0.000 2.049 260 E HA -0.211 4.151 4.350 0.020 0.000 0.198 260 E C 2.196 178.830 176.600 0.056 0.000 1.007 260 E CA 1.696 58.120 56.400 0.040 0.000 0.809 260 E CB -0.186 29.545 29.700 0.051 0.000 0.749 260 E HN 0.560 nan 8.360 nan 0.000 0.450 261 S N 0.371 116.117 115.700 0.078 0.000 2.365 261 S HA -0.212 4.270 4.470 0.020 0.000 0.225 261 S C 1.956 176.603 174.600 0.077 0.000 1.039 261 S CA 1.539 59.809 58.200 0.117 0.000 1.033 261 S CB -0.335 63.002 63.200 0.228 0.000 0.887 261 S HN 0.296 nan 8.310 nan 0.000 0.447 262 I N 1.271 121.870 120.570 0.048 0.000 2.133 262 I HA -0.182 4.000 4.170 0.020 0.000 0.238 262 I C 2.346 178.485 176.117 0.037 0.000 1.074 262 I CA 1.062 62.386 61.300 0.040 0.000 1.342 262 I CB -0.349 37.668 38.000 0.029 0.000 1.053 262 I HN 0.267 nan 8.210 nan 0.000 0.404 263 M N 0.200 119.821 119.600 0.034 0.000 2.296 263 M HA -0.145 4.347 4.480 0.020 0.000 0.265 263 M C 1.861 178.181 176.300 0.033 0.000 1.064 263 M CA 1.687 57.007 55.300 0.032 0.000 1.109 263 M CB -0.984 31.634 32.600 0.030 0.000 1.396 263 M HN 0.219 nan 8.290 nan 0.000 0.430 264 K N -0.472 119.951 120.400 0.038 0.000 2.360 264 K HA 0.064 4.396 4.320 0.020 0.000 0.196 264 K C 0.205 176.827 176.600 0.038 0.000 1.049 264 K CA -0.061 56.248 56.287 0.037 0.000 1.049 264 K CB 0.317 32.841 32.500 0.040 0.000 0.881 264 K HN 0.188 nan 8.250 nan 0.000 0.542 265 N N 1.071 119.797 118.700 0.044 0.000 2.806 265 N HA -0.162 4.590 4.740 0.020 0.000 0.248 265 N C 0.108 175.648 175.510 0.049 0.000 1.081 265 N CA 0.179 53.255 53.050 0.044 0.000 0.680 265 N CB -1.492 37.014 38.487 0.032 0.000 0.941 265 N HN 0.160 nan 8.380 nan 0.000 0.554 266 L N 0.176 121.438 121.223 0.066 0.000 2.109 266 L HA 0.058 4.410 4.340 0.020 0.000 0.207 266 L C 1.286 178.190 176.870 0.057 0.000 1.086 266 L CA 1.139 56.018 54.840 0.064 0.000 0.760 266 L CB -0.204 41.905 42.059 0.084 0.000 0.910 266 L HN 0.425 nan 8.230 nan 0.000 0.437 267 R N 0.139 120.681 120.500 0.070 0.000 3.418 267 R HA -0.119 4.233 4.340 0.020 0.000 0.274 267 R C -0.138 176.188 176.300 0.043 0.000 1.108 267 R CA 0.206 56.342 56.100 0.059 0.000 0.741 267 R CB -1.387 28.936 30.300 0.038 0.000 1.223 267 R HN 0.386 nan 8.270 nan 0.000 0.434 268 R N -0.136 120.391 120.500 0.045 0.000 2.577 268 R HA 0.423 4.775 4.340 0.020 0.000 0.269 268 R C 0.240 176.480 176.300 -0.100 0.000 1.084 268 R CA -0.591 55.475 56.100 -0.058 0.000 1.163 268 R CB 1.008 31.216 30.300 -0.154 0.000 1.100 268 R HN -0.118 nan 8.270 nan 0.000 0.547 269 V N 3.350 123.189 119.914 -0.126 0.000 2.383 269 V HA 0.199 4.331 4.120 0.020 0.000 0.275 269 V C 0.031 176.096 176.094 -0.048 0.000 1.036 269 V CA -0.329 61.967 62.300 -0.006 0.000 0.889 269 V CB 0.795 32.671 31.823 0.088 0.000 0.985 269 V HN 0.625 nan 8.190 nan 0.000 0.459 270 H N 5.762 124.968 119.070 0.226 0.000 2.621 270 H HA 0.419 4.985 4.556 0.017 0.000 0.360 270 H C -2.513 172.990 175.328 0.292 0.000 1.163 270 H CA -2.371 53.803 56.048 0.209 0.000 1.194 270 H CB 2.404 32.228 29.762 0.103 0.000 1.649 270 H HN 0.334 nan 8.280 nan 0.000 0.532 271 P HA 0.184 nan 4.420 nan 0.000 0.262 271 P C -0.231 177.177 177.300 0.179 0.000 1.620 271 P CA 0.053 63.360 63.100 0.346 0.000 1.089 271 P CB -0.367 31.526 31.700 0.320 0.000 1.601 272 I N -1.519 119.142 120.570 0.153 0.000 3.170 272 I HA 0.641 4.823 4.170 0.020 0.000 0.312 272 I C -0.337 175.821 176.117 0.068 0.000 1.085 272 I CA -1.431 59.926 61.300 0.094 0.000 0.999 272 I CB 2.161 40.214 38.000 0.089 0.000 1.233 272 I HN -0.039 nan 8.210 nan 0.000 0.467 273 S N 1.197 116.942 115.700 0.076 0.000 2.422 273 S HA 0.532 5.014 4.470 0.020 0.000 0.298 273 S C -0.434 174.240 174.600 0.122 0.000 1.118 273 S CA -0.121 58.141 58.200 0.103 0.000 1.083 273 S CB 0.209 63.497 63.200 0.147 0.000 0.971 273 S HN 0.806 nan 8.310 nan 0.000 0.478 274 T N 4.285 118.814 114.554 -0.042 0.000 2.865 274 T HA 0.415 4.777 4.350 0.020 0.000 0.294 274 T C -0.811 173.428 174.700 -0.769 0.000 1.119 274 T CA -0.701 61.220 62.100 -0.297 0.000 1.007 274 T CB 1.240 69.995 68.868 -0.188 0.000 1.225 274 T HN 0.611 nan 8.240 nan 0.000 0.515 275 M N 4.522 123.375 119.600 -1.244 0.000 2.383 275 M HA 0.216 4.708 4.480 0.020 0.000 0.337 275 M C -0.111 175.843 176.300 -0.576 0.000 1.422 275 M CA -0.551 53.973 55.300 -1.293 0.000 1.333 275 M CB -0.353 31.393 32.600 -1.424 0.000 1.488 275 M HN 0.510 nan 8.290 nan 0.000 0.454 276 L N 3.604 124.600 121.223 -0.379 0.000 2.783 276 L HA 0.383 4.735 4.340 0.020 0.000 0.236 276 L C 0.151 176.945 176.870 -0.126 0.000 1.225 276 L CA -0.535 54.188 54.840 -0.195 0.000 1.026 276 L CB -1.788 40.184 42.059 -0.144 0.000 1.314 276 L HN 0.402 nan 8.230 nan 0.000 0.489 277 K N 1.362 121.667 120.400 -0.157 0.000 2.484 277 K HA 0.447 4.779 4.320 0.020 0.000 0.280 277 K C 1.336 177.900 176.600 -0.059 0.000 1.013 277 K CA 1.257 57.485 56.287 -0.098 0.000 1.029 277 K CB 0.140 32.594 32.500 -0.076 0.000 0.902 277 K HN 0.482 nan 8.250 nan 0.000 0.481 278 G N 2.352 111.126 108.800 -0.043 0.000 2.284 278 G HA2 -0.209 3.763 3.960 0.020 0.000 0.247 278 G HA3 -0.209 3.763 3.960 0.020 0.000 0.247 278 G C -0.447 174.443 174.900 -0.018 0.000 1.012 278 G CA 0.260 45.343 45.100 -0.028 0.000 0.618 278 G HN 0.447 nan 8.290 nan 0.000 0.521 279 L N -0.979 120.252 121.223 0.013 0.000 2.334 279 L HA 0.728 5.080 4.340 0.020 0.000 0.270 279 L C 1.194 178.154 176.870 0.150 0.000 1.018 279 L CA -0.761 54.114 54.840 0.059 0.000 0.811 279 L CB 0.231 42.390 42.059 0.167 0.000 1.271 279 L HN 0.429 nan 8.230 nan 0.000 0.443 280 Y N 0.757 121.019 120.300 -0.064 0.000 3.929 280 Y HA -0.140 4.422 4.550 0.020 0.000 0.225 280 Y C 1.330 177.197 175.900 -0.056 0.000 1.200 280 Y CA 1.059 59.124 58.100 -0.060 0.000 1.791 280 Y CB -1.649 36.775 38.460 -0.061 0.000 1.561 280 Y HN 0.911 nan 8.280 nan 0.000 0.657 281 G N 0.387 109.203 108.800 0.028 0.000 2.272 281 G HA2 -0.253 3.719 3.960 0.020 0.000 0.280 281 G HA3 -0.253 3.719 3.960 0.020 0.000 0.280 281 G C -0.262 174.637 174.900 -0.001 0.000 1.067 281 G CA 0.264 45.367 45.100 0.004 0.000 0.902 281 G HN 0.573 nan 8.290 nan 0.000 0.500 282 I N -0.841 119.721 120.570 -0.013 0.000 2.571 282 I HA 0.329 4.511 4.170 0.020 0.000 0.286 282 I C 0.252 176.320 176.117 -0.083 0.000 1.134 282 I CA -0.875 60.395 61.300 -0.050 0.000 1.052 282 I CB 1.822 39.802 38.000 -0.033 0.000 1.237 282 I HN -0.110 nan 8.210 nan 0.000 0.435 283 K N 4.396 124.720 120.400 -0.128 0.000 2.402 283 K HA 0.193 4.525 4.320 0.020 0.000 0.204 283 K C -0.015 176.467 176.600 -0.196 0.000 1.056 283 K CA 0.088 56.301 56.287 -0.124 0.000 1.069 283 K CB 0.673 33.119 32.500 -0.090 0.000 0.888 283 K HN 0.550 nan 8.250 nan 0.000 0.546 284 E N 1.333 121.337 120.200 -0.325 0.000 2.212 284 E HA 0.158 4.520 4.350 0.020 0.000 0.270 284 E C -0.631 175.775 176.600 -0.324 0.000 0.956 284 E CA -0.728 55.347 56.400 -0.540 0.000 0.825 284 E CB 0.912 29.863 29.700 -1.248 0.000 1.167 284 E HN -0.063 nan 8.360 nan 0.000 0.400 285 D N 0.462 120.762 120.400 -0.167 0.000 2.494 285 D HA 0.254 4.906 4.640 0.020 0.000 0.217 285 D C 0.120 176.524 176.300 0.173 0.000 1.153 285 D CA -0.722 53.316 54.000 0.063 0.000 0.954 285 D CB 0.576 41.526 40.800 0.251 0.000 1.034 285 D HN 0.277 nan 8.370 nan 0.000 0.518 286 V N 0.112 120.060 119.914 0.057 0.000 2.815 286 V HA 0.682 4.814 4.120 0.020 0.000 0.314 286 V C -1.047 175.181 176.094 0.223 0.000 1.064 286 V CA -1.125 61.278 62.300 0.171 0.000 0.952 286 V CB 1.523 33.387 31.823 0.068 0.000 1.020 286 V HN 0.297 nan 8.190 nan 0.000 0.439 287 F N 5.060 125.025 119.950 0.025 0.000 2.404 287 F HA 0.804 5.342 4.527 0.019 0.000 0.339 287 F C -0.068 175.727 175.800 -0.009 0.000 1.105 287 F CA -0.639 57.357 58.000 -0.006 0.000 1.087 287 F CB 1.795 40.813 39.000 0.030 0.000 1.143 287 F HN 0.688 nan 8.300 nan 0.000 0.491 288 L N -0.409 120.848 121.223 0.057 0.000 2.582 288 L HA 0.524 4.876 4.340 0.020 0.000 0.257 288 L C -0.737 176.118 176.870 -0.025 0.000 0.974 288 L CA -0.971 53.889 54.840 0.034 0.000 0.851 288 L CB 1.317 43.378 42.059 0.003 0.000 1.424 288 L HN 0.220 nan 8.230 nan 0.000 0.412 289 S N 0.518 116.219 115.700 0.001 0.000 2.516 289 S HA 0.667 5.149 4.470 0.020 0.000 0.282 289 S C -0.198 174.361 174.600 -0.068 0.000 1.286 289 S CA -0.203 57.997 58.200 0.000 0.000 1.066 289 S CB 0.581 63.810 63.200 0.048 0.000 0.884 289 S HN 0.565 nan 8.310 nan 0.000 0.491 290 V N 5.643 125.518 119.914 -0.065 0.000 3.188 290 V HA 0.434 4.566 4.120 0.020 0.000 0.305 290 V C -2.579 173.521 176.094 0.011 0.000 1.232 290 V CA -2.210 59.999 62.300 -0.152 0.000 1.043 290 V CB 2.704 34.305 31.823 -0.371 0.000 1.068 290 V HN 0.502 nan 8.190 nan 0.000 0.439 291 P HA 0.298 nan 4.420 nan 0.000 0.276 291 P C -1.299 176.037 177.300 0.059 0.000 1.253 291 P CA 0.020 63.154 63.100 0.057 0.000 0.766 291 P CB 0.181 31.742 31.700 -0.231 0.000 0.845 292 C N 4.120 123.494 119.300 0.124 0.000 2.408 292 C HA 0.331 4.803 4.460 0.020 0.000 0.321 292 C C 0.171 175.228 174.990 0.112 0.000 1.245 292 C CA -0.627 58.448 59.018 0.097 0.000 1.523 292 C CB 1.514 29.312 27.740 0.097 0.000 2.178 292 C HN 0.305 nan 8.230 nan 0.000 0.488 293 V N 4.723 124.681 119.914 0.074 0.000 2.470 293 V HA 0.212 4.344 4.120 0.020 0.000 0.276 293 V C -0.037 176.116 176.094 0.098 0.000 1.040 293 V CA 0.017 62.361 62.300 0.074 0.000 1.008 293 V CB 0.771 32.619 31.823 0.042 0.000 0.990 293 V HN 0.602 nan 8.190 nan 0.000 0.477 294 L N 5.976 127.285 121.223 0.144 0.000 2.325 294 L HA 0.928 5.280 4.340 0.020 0.000 0.281 294 L C 0.258 177.199 176.870 0.117 0.000 1.004 294 L CA 0.598 55.529 54.840 0.153 0.000 0.823 294 L CB 0.984 43.203 42.059 0.267 0.000 1.236 294 L HN 0.705 nan 8.230 nan 0.000 0.415 295 G N 3.149 111.996 108.800 0.078 0.000 2.947 295 G HA2 0.260 4.232 3.960 0.020 0.000 0.293 295 G HA3 0.260 4.232 3.960 0.020 0.000 0.293 295 G C -0.239 174.688 174.900 0.046 0.000 1.243 295 G CA 0.263 45.399 45.100 0.060 0.000 0.802 295 G HN 0.595 nan 8.290 nan 0.000 0.560 296 Q N -0.980 118.840 119.800 0.034 0.000 2.378 296 Q HA 0.071 4.423 4.340 0.020 0.000 0.205 296 Q C 0.704 176.715 176.000 0.017 0.000 0.954 296 Q CA 1.258 57.076 55.803 0.026 0.000 0.901 296 Q CB -0.139 28.611 28.738 0.020 0.000 0.981 296 Q HN 0.497 nan 8.270 nan 0.000 0.483 297 N N 0.864 119.574 118.700 0.016 0.000 2.327 297 N HA 0.260 5.012 4.740 0.020 0.000 0.231 297 N C 0.166 175.687 175.510 0.019 0.000 1.130 297 N CA 0.062 53.117 53.050 0.008 0.000 0.845 297 N CB 1.002 39.491 38.487 0.003 0.000 1.073 297 N HN 0.455 nan 8.380 nan 0.000 0.496 298 G N 1.425 110.244 108.800 0.031 0.000 2.498 298 G HA2 -0.291 3.681 3.960 0.020 0.000 0.245 298 G HA3 -0.291 3.681 3.960 0.020 0.000 0.245 298 G C -0.331 174.598 174.900 0.049 0.000 1.204 298 G CA -0.730 44.396 45.100 0.044 0.000 0.933 298 G HN 0.171 nan 8.290 nan 0.000 0.574 299 I N 2.292 122.892 120.570 0.050 0.000 2.379 299 I HA 0.317 4.499 4.170 0.020 0.000 0.290 299 I C 1.577 177.713 176.117 0.031 0.000 1.063 299 I CA 0.700 62.028 61.300 0.046 0.000 1.351 299 I CB 1.426 39.447 38.000 0.034 0.000 1.410 299 I HN 0.719 nan 8.210 nan 0.000 0.505 300 S N 2.600 118.319 115.700 0.032 0.000 2.520 300 S HA 0.274 4.756 4.470 0.020 0.000 0.219 300 S C -0.018 174.590 174.600 0.014 0.000 1.028 300 S CA -0.346 57.866 58.200 0.021 0.000 0.921 300 S CB 0.203 63.415 63.200 0.021 0.000 0.844 300 S HN 0.669 nan 8.310 nan 0.000 0.495 301 D N -0.427 119.983 120.400 0.017 0.000 2.609 301 D HA 0.663 5.315 4.640 0.020 0.000 0.239 301 D C -1.712 174.599 176.300 0.017 0.000 1.229 301 D CA -0.514 53.493 54.000 0.010 0.000 0.808 301 D CB 2.196 43.001 40.800 0.007 0.000 1.448 301 D HN 0.034 nan 8.370 nan 0.000 0.433 302 V N 0.919 120.843 119.914 0.017 0.000 2.735 302 V HA 0.490 4.622 4.120 0.020 0.000 0.310 302 V C -0.567 175.545 176.094 0.030 0.000 1.061 302 V CA -0.779 61.544 62.300 0.038 0.000 0.913 302 V CB 2.193 34.060 31.823 0.073 0.000 1.005 302 V HN 0.399 nan 8.190 nan 0.000 0.428 303 V N 3.979 123.908 119.914 0.025 0.000 2.465 303 V HA 0.347 4.479 4.120 0.020 0.000 0.279 303 V C 0.107 176.219 176.094 0.030 0.000 1.045 303 V CA -0.761 61.527 62.300 -0.020 0.000 0.938 303 V CB 1.550 33.316 31.823 -0.095 0.000 0.986 303 V HN 0.775 nan 8.190 nan 0.000 0.467 304 K N 3.764 124.128 120.400 -0.059 0.000 2.273 304 K HA 0.414 4.746 4.320 0.020 0.000 0.287 304 K C -0.635 175.882 176.600 -0.137 0.000 1.089 304 K CA -0.050 56.134 56.287 -0.172 0.000 0.909 304 K CB 1.045 33.400 32.500 -0.243 0.000 1.123 304 K HN 0.496 nan 8.250 nan 0.000 0.473 305 V N 2.908 122.793 119.914 -0.049 0.000 2.567 305 V HA 0.134 4.266 4.120 0.020 0.000 0.289 305 V C 0.237 176.291 176.094 -0.066 0.000 1.049 305 V CA -0.589 61.685 62.300 -0.044 0.000 0.969 305 V CB 1.770 33.603 31.823 0.017 0.000 0.995 305 V HN 0.693 nan 8.190 nan 0.000 0.471 306 T N 7.043 121.555 114.554 -0.070 0.000 2.782 306 T HA 0.474 4.836 4.350 0.020 0.000 0.298 306 T C -0.178 174.504 174.700 -0.030 0.000 0.944 306 T CA 0.035 62.099 62.100 -0.059 0.000 1.001 306 T CB -0.405 68.429 68.868 -0.056 0.000 0.932 306 T HN 0.310 nan 8.240 nan 0.000 0.524 307 L N 3.060 124.272 121.223 -0.019 0.000 2.344 307 L HA 0.518 4.870 4.340 0.020 0.000 0.272 307 L C 1.497 178.356 176.870 -0.018 0.000 1.035 307 L CA -1.130 53.706 54.840 -0.008 0.000 0.807 307 L CB 1.113 43.179 42.059 0.011 0.000 1.237 307 L HN 0.576 nan 8.230 nan 0.000 0.442 308 T N -2.113 112.430 114.554 -0.017 0.000 2.681 308 T HA 0.034 4.396 4.350 0.020 0.000 0.333 308 T C 1.355 176.034 174.700 -0.035 0.000 1.049 308 T CA 0.025 62.113 62.100 -0.020 0.000 1.002 308 T CB 0.456 69.320 68.868 -0.007 0.000 1.161 308 T HN 0.733 nan 8.240 nan 0.000 0.519 309 S N -0.511 115.170 115.700 -0.031 0.000 2.355 309 S HA -0.125 4.357 4.470 0.020 0.000 0.222 309 S C 2.000 176.562 174.600 -0.062 0.000 1.031 309 S CA 1.139 59.320 58.200 -0.031 0.000 0.993 309 S CB -0.831 62.360 63.200 -0.015 0.000 0.859 309 S HN 0.810 nan 8.310 nan 0.000 0.453 310 E N 1.348 121.497 120.200 -0.086 0.000 2.015 310 E HA -0.122 4.240 4.350 0.020 0.000 0.191 310 E C 2.197 178.508 176.600 -0.481 0.000 0.991 310 E CA 1.296 57.578 56.400 -0.197 0.000 0.802 310 E CB -0.149 29.489 29.700 -0.103 0.000 0.759 310 E HN 0.668 nan 8.360 nan 0.000 0.447 311 E N 0.412 120.414 120.200 -0.329 0.000 2.033 311 E HA -0.274 4.088 4.350 0.020 0.000 0.199 311 E C 2.100 178.590 176.600 -0.184 0.000 1.011 311 E CA 1.566 57.795 56.400 -0.285 0.000 0.815 311 E CB -0.118 29.520 29.700 -0.102 0.000 0.755 311 E HN 0.233 nan 8.360 nan 0.000 0.451 312 E N 0.019 120.163 120.200 -0.093 0.000 2.171 312 E HA -0.266 4.096 4.350 0.020 0.000 0.197 312 E C 1.861 178.444 176.600 -0.027 0.000 0.997 312 E CA 1.033 57.416 56.400 -0.029 0.000 0.810 312 E CB -0.058 29.632 29.700 -0.017 0.000 0.738 312 E HN 0.304 nan 8.360 nan 0.000 0.467 313 A N 0.192 122.969 122.820 -0.071 0.000 1.845 313 A HA -0.226 4.106 4.320 0.020 0.000 0.215 313 A C 1.751 179.395 177.584 0.099 0.000 1.195 313 A CA 1.866 53.905 52.037 0.004 0.000 0.616 313 A CB -1.029 17.982 19.000 0.018 0.000 0.832 313 A HN 0.443 nan 8.150 nan 0.000 0.443 314 H N -0.466 118.623 119.070 0.032 0.000 2.289 314 H HA -0.136 4.432 4.556 0.020 0.000 0.296 314 H C 2.094 177.435 175.328 0.021 0.000 1.091 314 H CA 1.146 57.212 56.048 0.029 0.000 1.274 314 H CB -0.282 29.495 29.762 0.025 0.000 1.364 314 H HN 0.323 nan 8.280 nan 0.000 0.490 315 L N 0.817 122.115 121.223 0.126 0.000 1.976 315 L HA -0.301 4.051 4.340 0.020 0.000 0.223 315 L C 2.570 179.472 176.870 0.054 0.000 1.081 315 L CA 1.754 56.631 54.840 0.062 0.000 0.784 315 L CB -0.429 41.645 42.059 0.025 0.000 0.896 315 L HN 0.282 nan 8.230 nan 0.000 0.438 316 K N -0.157 120.273 120.400 0.050 0.000 2.442 316 K HA -0.220 4.112 4.320 0.020 0.000 0.198 316 K C 2.052 178.683 176.600 0.052 0.000 1.044 316 K CA 1.131 57.439 56.287 0.035 0.000 0.948 316 K CB 0.130 32.644 32.500 0.023 0.000 0.762 316 K HN 0.203 nan 8.250 nan 0.000 0.472 317 K N -0.367 120.078 120.400 0.075 0.000 2.044 317 K HA -0.048 4.284 4.320 0.020 0.000 0.204 317 K C 2.107 178.750 176.600 0.073 0.000 1.045 317 K CA 1.007 57.341 56.287 0.078 0.000 0.951 317 K CB -0.136 32.417 32.500 0.088 0.000 0.738 317 K HN -0.032 nan 8.250 nan 0.000 0.443 318 S N 0.512 116.256 115.700 0.073 0.000 2.380 318 S HA -0.267 4.215 4.470 0.020 0.000 0.229 318 S C 1.933 176.572 174.600 0.066 0.000 1.050 318 S CA 1.837 60.074 58.200 0.062 0.000 1.100 318 S CB -0.512 62.724 63.200 0.060 0.000 0.984 318 S HN 0.491 nan 8.310 nan 0.000 0.434 319 A N -0.069 122.785 122.820 0.056 0.000 2.186 319 A HA -0.084 4.248 4.320 0.020 0.000 0.219 319 A C 1.660 179.302 177.584 0.097 0.000 1.159 319 A CA 1.921 53.989 52.037 0.052 0.000 0.680 319 A CB -0.424 18.579 19.000 0.006 0.000 0.787 319 A HN 0.586 nan 8.150 nan 0.000 0.467 320 D N -2.554 117.918 120.400 0.120 0.000 2.455 320 D HA 0.057 4.709 4.640 0.020 0.000 0.228 320 D C 1.898 178.322 176.300 0.207 0.000 1.070 320 D CA 0.961 55.085 54.000 0.206 0.000 0.881 320 D CB -0.211 40.686 40.800 0.161 0.000 1.087 320 D HN 0.226 nan 8.370 nan 0.000 0.498 321 T N 1.639 116.267 114.554 0.122 0.000 2.493 321 T HA -0.209 4.153 4.350 0.020 0.000 0.256 321 T C 2.082 176.839 174.700 0.095 0.000 1.195 321 T CA 1.369 63.519 62.100 0.083 0.000 1.183 321 T CB -0.612 68.290 68.868 0.057 0.000 0.863 321 T HN 0.129 nan 8.240 nan 0.000 0.418 322 L N -0.439 120.851 121.223 0.112 0.000 2.129 322 L HA -0.133 4.219 4.340 0.020 0.000 0.212 322 L C 2.435 179.418 176.870 0.188 0.000 1.087 322 L CA 1.434 56.343 54.840 0.115 0.000 0.757 322 L CB -0.657 41.473 42.059 0.119 0.000 0.896 322 L HN 0.507 nan 8.230 nan 0.000 0.434 323 W N 1.468 122.750 121.300 -0.029 0.000 2.329 323 W HA -0.198 4.474 4.660 0.020 0.000 0.324 323 W C 2.178 178.676 176.519 -0.036 0.000 1.222 323 W CA 1.114 58.435 57.345 -0.040 0.000 1.270 323 W CB -0.286 29.165 29.460 -0.016 0.000 1.167 323 W HN 0.198 nan 8.180 nan 0.000 0.467 324 G N 0.607 109.362 108.800 -0.076 0.000 2.501 324 G HA2 -0.219 3.753 3.960 0.020 0.000 0.220 324 G HA3 -0.219 3.753 3.960 0.020 0.000 0.220 324 G C 1.160 175.898 174.900 -0.270 0.000 1.114 324 G CA 0.797 45.730 45.100 -0.278 0.000 0.757 324 G HN 0.354 nan 8.290 nan 0.000 0.559 325 I N -0.658 119.804 120.570 -0.179 0.000 3.904 325 I HA 0.149 4.331 4.170 0.020 0.000 0.333 325 I C 2.086 178.115 176.117 -0.147 0.000 1.361 325 I CA 0.161 61.386 61.300 -0.126 0.000 1.116 325 I CB 0.415 38.384 38.000 -0.050 0.000 1.028 325 I HN 0.200 nan 8.210 nan 0.000 0.398 326 Q N 0.696 120.326 119.800 -0.283 0.000 2.620 326 Q HA 0.006 4.358 4.340 0.020 0.000 0.232 326 Q C 1.904 177.763 176.000 -0.235 0.000 0.836 326 Q CA 0.105 55.765 55.803 -0.238 0.000 0.938 326 Q CB 0.350 28.926 28.738 -0.271 0.000 1.242 326 Q HN 0.159 nan 8.270 nan 0.000 0.624 327 K N 0.901 120.990 120.400 -0.518 0.000 2.486 327 K HA -0.021 4.311 4.320 0.020 0.000 0.194 327 K C 0.525 176.998 176.600 -0.210 0.000 1.033 327 K CA 0.888 56.989 56.287 -0.310 0.000 1.004 327 K CB 0.232 32.479 32.500 -0.423 0.000 0.798 327 K HN 0.013 nan 8.250 nan 0.000 0.495 328 E N 1.087 121.153 120.200 -0.223 0.000 2.303 328 E HA 0.110 4.472 4.350 0.020 0.000 0.211 328 E C -0.861 175.687 176.600 -0.085 0.000 1.223 328 E CA -0.164 56.148 56.400 -0.148 0.000 1.344 328 E CB -0.208 29.401 29.700 -0.152 0.000 1.299 328 E HN 0.112 nan 8.360 nan 0.000 0.441 329 L N 0.572 121.752 121.223 -0.072 0.000 2.385 329 L HA 0.245 4.597 4.340 0.020 0.000 0.273 329 L C -0.199 176.586 176.870 -0.140 0.000 0.990 329 L CA -0.441 54.397 54.840 -0.003 0.000 0.821 329 L CB 2.102 44.289 42.059 0.214 0.000 1.279 329 L HN -0.097 nan 8.230 nan 0.000 0.412 330 Q N 4.651 124.424 119.800 -0.045 0.000 2.490 330 Q HA 0.524 4.876 4.340 0.020 0.000 0.226 330 Q C -1.250 174.771 176.000 0.034 0.000 1.132 330 Q CA -0.092 55.664 55.803 -0.079 0.000 0.928 330 Q CB 0.483 29.206 28.738 -0.025 0.000 1.299 330 Q HN 0.488 nan 8.270 nan 0.000 0.528 331 F N 0.000 119.960 119.950 0.017 0.000 2.286 331 F HA 0.000 4.540 4.527 0.021 0.000 0.279 331 F CA 0.000 58.007 58.000 0.012 0.000 1.383 331 F CB 0.000 39.013 39.000 0.022 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574