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 2v49_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.036 0.000 1.140 1 M CA 0.000 55.357 55.300 0.095 0.000 0.988 1 M CB 0.000 32.742 32.600 0.237 0.000 1.302 2 I N 2.246 122.851 120.570 0.060 0.000 2.378 2 I HA 0.510 4.680 4.170 -0.000 0.000 0.291 2 I C -0.241 175.884 176.117 0.014 0.000 0.992 2 I CA 0.093 61.408 61.300 0.025 0.000 1.154 2 I CB 1.568 39.590 38.000 0.037 0.000 1.315 2 I HN 0.750 nan 8.210 nan 0.000 0.448 3 Q N 8.158 127.933 119.800 -0.042 0.000 2.528 3 Q HA 0.672 5.012 4.340 -0.000 0.000 0.289 3 Q C -2.974 173.017 176.000 -0.016 0.000 1.091 3 Q CA -2.056 53.715 55.803 -0.053 0.000 0.797 3 Q CB 2.706 31.332 28.738 -0.187 0.000 1.466 3 Q HN 0.276 nan 8.270 nan 0.000 0.436 4 P HA -0.063 nan 4.420 nan 0.000 0.268 4 P C -0.298 177.005 177.300 0.005 0.000 1.204 4 P CA 0.549 63.657 63.100 0.012 0.000 0.768 4 P CB 1.245 32.954 31.700 0.016 0.000 0.842 5 Q N -0.237 119.580 119.800 0.028 0.000 2.523 5 Q HA -0.094 4.246 4.340 -0.000 0.000 0.158 5 Q C -0.437 175.595 176.000 0.053 0.000 0.566 5 Q CA 1.475 57.296 55.803 0.030 0.000 1.297 5 Q CB -2.365 26.369 28.738 -0.007 0.000 0.964 5 Q HN 0.550 nan 8.270 nan 0.000 1.099 6 T N 0.224 114.815 114.554 0.061 0.000 2.788 6 T HA 0.414 4.764 4.350 -0.000 0.000 0.287 6 T C -0.444 174.395 174.700 0.231 0.000 1.007 6 T CA 0.137 62.291 62.100 0.091 0.000 1.005 6 T CB 0.373 69.271 68.868 0.049 0.000 1.012 6 T HN 0.153 nan 8.240 nan 0.000 0.530 7 Y N 1.685 121.975 120.300 -0.017 0.000 2.863 7 Y HA 0.349 4.899 4.550 -0.000 0.000 0.348 7 Y C -0.624 175.270 175.900 -0.010 0.000 1.028 7 Y CA -1.457 56.636 58.100 -0.012 0.000 1.213 7 Y CB 0.008 38.461 38.460 -0.011 0.000 1.120 7 Y HN 0.307 nan 8.280 nan 0.000 0.598 8 L N 2.606 123.824 121.223 -0.009 0.000 2.416 8 L HA 0.115 4.455 4.340 -0.000 0.000 0.272 8 L C 0.500 177.325 176.870 -0.074 0.000 1.161 8 L CA -0.030 54.792 54.840 -0.031 0.000 0.845 8 L CB 0.621 42.658 42.059 -0.035 0.000 1.119 8 L HN 0.559 nan 8.230 nan 0.000 0.464 9 E N 2.558 122.736 120.200 -0.036 0.000 2.277 9 E HA 0.464 4.814 4.350 -0.000 0.000 0.274 9 E C -0.991 175.589 176.600 -0.033 0.000 1.022 9 E CA -0.682 55.695 56.400 -0.038 0.000 0.853 9 E CB 1.588 31.284 29.700 -0.006 0.000 1.086 9 E HN 0.310 nan 8.360 nan 0.000 0.397 10 V N 1.164 121.059 119.914 -0.032 0.000 2.417 10 V HA 0.828 4.948 4.120 -0.000 0.000 0.291 10 V C -0.049 176.066 176.094 0.035 0.000 1.024 10 V CA -0.538 61.757 62.300 -0.009 0.000 0.861 10 V CB 1.172 32.983 31.823 -0.018 0.000 0.985 10 V HN 0.803 nan 8.190 nan 0.000 0.436 11 A N 4.527 127.390 122.820 0.071 0.000 3.000 11 A HA 0.755 5.075 4.320 -0.000 0.000 0.315 11 A C -0.284 177.442 177.584 0.236 0.000 1.434 11 A CA -0.160 51.985 52.037 0.181 0.000 1.108 11 A CB -0.803 18.289 19.000 0.153 0.000 1.171 11 A HN 1.186 nan 8.150 nan 0.000 0.524 12 D N -0.539 120.045 120.400 0.306 0.000 2.738 12 D HA -0.037 4.603 4.640 -0.000 0.000 0.229 12 D C 0.028 176.469 176.300 0.234 0.000 1.200 12 D CA -0.467 53.669 54.000 0.228 0.000 0.746 12 D CB -0.395 40.443 40.800 0.064 0.000 1.597 12 D HN 0.210 nan 8.370 nan 0.000 0.471 13 N N 0.046 118.885 118.700 0.232 0.000 2.417 13 N HA -0.235 4.505 4.740 -0.000 0.000 0.187 13 N C 1.025 176.582 175.510 0.079 0.000 1.027 13 N CA 1.867 55.025 53.050 0.180 0.000 0.891 13 N CB -0.735 37.831 38.487 0.131 0.000 0.956 13 N HN 0.482 nan 8.380 nan 0.000 0.442 14 T N -1.582 113.001 114.554 0.049 0.000 2.996 14 T HA -0.256 4.094 4.350 -0.000 0.000 0.248 14 T C 1.477 176.180 174.700 0.006 0.000 1.016 14 T CA 2.448 64.556 62.100 0.013 0.000 1.171 14 T CB -0.913 67.955 68.868 -0.000 0.000 0.811 14 T HN 0.835 nan 8.240 nan 0.000 0.502 15 G N 0.423 109.229 108.800 0.011 0.000 3.246 15 G HA2 0.177 4.137 3.960 -0.000 0.000 0.196 15 G HA3 0.177 4.137 3.960 -0.000 0.000 0.196 15 G C 0.227 175.119 174.900 -0.013 0.000 2.019 15 G CA -0.066 45.033 45.100 -0.001 0.000 1.385 15 G HN 1.064 nan 8.290 nan 0.000 0.484 16 A N 0.556 123.362 122.820 -0.023 0.000 2.445 16 A HA 0.673 4.992 4.320 -0.000 0.000 0.242 16 A C 1.277 178.835 177.584 -0.044 0.000 1.075 16 A CA 0.595 52.609 52.037 -0.038 0.000 0.777 16 A CB 0.451 19.422 19.000 -0.048 0.000 1.013 16 A HN 0.377 nan 8.150 nan 0.000 0.493 17 R N 0.062 120.528 120.500 -0.057 0.000 2.334 17 R HA 0.198 4.538 4.340 -0.000 0.000 0.212 17 R C -0.499 175.749 176.300 -0.086 0.000 0.897 17 R CA 0.750 56.812 56.100 -0.064 0.000 1.056 17 R CB -0.008 30.257 30.300 -0.059 0.000 1.046 17 R HN 0.774 nan 8.270 nan 0.000 0.513 18 K N 0.314 120.642 120.400 -0.120 0.000 2.569 18 K HA 0.388 4.708 4.320 -0.000 0.000 0.259 18 K C -0.954 175.486 176.600 -0.267 0.000 0.932 18 K CA -0.425 55.739 56.287 -0.204 0.000 0.833 18 K CB 2.404 34.749 32.500 -0.258 0.000 1.340 18 K HN -0.092 nan 8.250 nan 0.000 0.429 19 I N -1.053 119.340 120.570 -0.295 0.000 2.892 19 I HA 0.603 4.773 4.170 -0.000 0.000 0.306 19 I C -0.768 175.156 176.117 -0.323 0.000 1.078 19 I CA -1.171 59.975 61.300 -0.258 0.000 1.032 19 I CB 2.202 40.123 38.000 -0.131 0.000 1.229 19 I HN 0.480 nan 8.210 nan 0.000 0.435 20 M N 3.440 122.936 119.600 -0.172 0.000 2.321 20 M HA 0.368 4.848 4.480 -0.000 0.000 0.315 20 M C -0.937 175.380 176.300 0.030 0.000 1.052 20 M CA -0.582 54.724 55.300 0.009 0.000 0.936 20 M CB 1.770 34.479 32.600 0.182 0.000 1.639 20 M HN 0.939 nan 8.290 nan 0.000 0.433 21 C N 6.841 126.173 119.300 0.053 0.000 2.709 21 C HA 0.088 4.548 4.460 -0.000 0.000 0.388 21 C C 1.792 176.801 174.990 0.032 0.000 1.307 21 C CA -0.524 58.513 59.018 0.032 0.000 1.466 21 C CB -1.484 26.275 27.740 0.032 0.000 2.218 21 C HN 0.878 nan 8.230 nan 0.000 0.599 22 I N 3.548 124.131 120.570 0.022 0.000 2.286 22 I HA -0.001 4.169 4.170 -0.000 0.000 0.248 22 I C 1.383 177.512 176.117 0.021 0.000 1.115 22 I CA 1.474 62.786 61.300 0.021 0.000 1.392 22 I CB -0.841 37.167 38.000 0.013 0.000 1.065 22 I HN 0.712 nan 8.210 nan 0.000 0.418 23 R N -1.264 119.248 120.500 0.021 0.000 2.687 23 R HA 0.370 4.710 4.340 -0.000 0.000 0.265 23 R C -1.747 174.571 176.300 0.030 0.000 1.048 23 R CA -0.510 55.605 56.100 0.025 0.000 0.884 23 R CB 1.299 31.612 30.300 0.022 0.000 1.258 23 R HN -0.225 nan 8.270 nan 0.000 0.469 24 V N 5.043 124.981 119.914 0.039 0.000 2.383 24 V HA 0.522 4.642 4.120 -0.000 0.000 0.275 24 V C -0.771 175.350 176.094 0.044 0.000 1.036 24 V CA -0.592 61.738 62.300 0.049 0.000 0.889 24 V CB 1.054 32.919 31.823 0.070 0.000 0.985 24 V HN 0.729 nan 8.190 nan 0.000 0.459 25 L N 8.283 129.531 121.223 0.042 0.000 2.270 25 L HA 0.548 4.888 4.340 -0.000 0.000 0.286 25 L C 0.153 177.046 176.870 0.038 0.000 1.059 25 L CA 0.074 54.937 54.840 0.037 0.000 0.839 25 L CB 0.191 42.271 42.059 0.035 0.000 1.221 25 L HN 0.865 nan 8.230 nan 0.000 0.431 26 K N 1.659 122.078 120.400 0.033 0.000 1.874 26 K HA 0.434 4.754 4.320 -0.000 0.000 0.255 26 K C 0.062 176.674 176.600 0.020 0.000 0.748 26 K CA -0.656 55.647 56.287 0.026 0.000 0.571 26 K CB 0.295 32.810 32.500 0.026 0.000 1.921 26 K HN 0.491 nan 8.250 nan 0.000 0.615 27 G N 0.537 109.345 108.800 0.014 0.000 2.855 27 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.248 27 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.248 27 G C 0.929 175.838 174.900 0.015 0.000 1.243 27 G CA 0.612 45.719 45.100 0.011 0.000 0.881 27 G HN 0.561 nan 8.290 nan 0.000 0.598 28 S N -1.021 114.687 115.700 0.013 0.000 2.440 28 S HA -0.176 4.294 4.470 -0.000 0.000 0.238 28 S C 1.167 175.778 174.600 0.018 0.000 1.010 28 S CA 1.373 59.582 58.200 0.014 0.000 0.972 28 S CB -0.314 62.892 63.200 0.011 0.000 0.774 28 S HN 0.835 nan 8.310 nan 0.000 0.501 29 N N 0.827 119.538 118.700 0.018 0.000 2.598 29 N HA 0.540 5.280 4.740 -0.000 0.000 0.309 29 N C -0.398 175.130 175.510 0.030 0.000 1.645 29 N CA -0.078 52.986 53.050 0.024 0.000 0.936 29 N CB 0.617 39.115 38.487 0.018 0.000 1.323 29 N HN 0.365 nan 8.380 nan 0.000 0.497 30 A N 0.894 123.735 122.820 0.035 0.000 2.526 30 A HA 0.045 4.365 4.320 -0.000 0.000 0.267 30 A C 1.298 178.934 177.584 0.086 0.000 1.095 30 A CA -0.126 51.938 52.037 0.045 0.000 0.775 30 A CB 0.308 19.337 19.000 0.048 0.000 1.036 30 A HN 0.265 nan 8.150 nan 0.000 0.510 31 K N 1.657 122.104 120.400 0.078 0.000 1.963 31 K HA -0.052 4.268 4.320 -0.000 0.000 0.216 31 K C 0.293 177.240 176.600 0.578 0.000 1.045 31 K CA 1.684 58.097 56.287 0.210 0.000 0.954 31 K CB -0.381 32.054 32.500 -0.108 0.000 0.732 31 K HN 0.770 nan 8.250 nan 0.000 0.442 32 Y N -1.729 118.578 120.300 0.012 0.000 2.968 32 Y HA 0.649 5.199 4.550 -0.000 0.000 0.316 32 Y C -0.450 175.459 175.900 0.015 0.000 1.359 32 Y CA -2.589 55.520 58.100 0.014 0.000 1.107 32 Y CB 0.184 38.652 38.460 0.014 0.000 1.374 32 Y HN 0.052 nan 8.280 nan 0.000 0.621 33 A N -0.104 122.848 122.820 0.220 0.000 2.488 33 A HA 0.627 4.947 4.320 -0.000 0.000 0.295 33 A C -0.814 176.829 177.584 0.099 0.000 1.045 33 A CA -0.396 51.711 52.037 0.117 0.000 0.703 33 A CB 1.787 20.839 19.000 0.086 0.000 1.271 33 A HN 0.612 nan 8.150 nan 0.000 0.400 34 T N 0.186 114.781 114.554 0.069 0.000 2.864 34 T HA 0.540 4.890 4.350 -0.000 0.000 0.289 34 T C -0.401 174.317 174.700 0.031 0.000 1.082 34 T CA -0.118 62.013 62.100 0.052 0.000 1.009 34 T CB 1.144 70.043 68.868 0.051 0.000 1.234 34 T HN 1.490 nan 8.240 nan 0.000 0.526 35 V N 2.158 122.080 119.914 0.013 0.000 3.244 35 V HA 0.092 4.212 4.120 -0.000 0.000 0.280 35 V C 1.234 177.335 176.094 0.012 0.000 1.287 35 V CA 1.230 63.525 62.300 -0.008 0.000 1.348 35 V CB -1.668 30.152 31.823 -0.004 0.000 0.771 35 V HN 1.466 nan 8.190 nan 0.000 0.392 36 G N 3.511 112.333 108.800 0.036 0.000 2.547 36 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.226 36 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.226 36 G C -0.571 174.404 174.900 0.125 0.000 0.871 36 G CA 0.113 45.282 45.100 0.115 0.000 1.142 36 G HN 0.931 nan 8.290 nan 0.000 0.362 37 D N -0.043 120.453 120.400 0.160 0.000 2.736 37 D HA 0.387 5.027 4.640 -0.000 0.000 0.223 37 D C 0.414 176.796 176.300 0.136 0.000 1.231 37 D CA -0.420 53.661 54.000 0.135 0.000 0.818 37 D CB 2.268 43.114 40.800 0.077 0.000 1.587 37 D HN 0.378 nan 8.370 nan 0.000 0.463 38 V N 2.290 122.283 119.914 0.132 0.000 2.655 38 V HA 0.319 4.439 4.120 -0.000 0.000 0.300 38 V C 0.695 176.823 176.094 0.057 0.000 1.044 38 V CA 0.141 62.497 62.300 0.094 0.000 1.095 38 V CB 0.486 32.361 31.823 0.088 0.000 0.952 38 V HN 0.482 nan 8.190 nan 0.000 0.485 39 I N 4.240 124.829 120.570 0.032 0.000 2.735 39 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 39 I C -0.972 175.150 176.117 0.008 0.000 1.452 39 I CA -0.448 60.866 61.300 0.024 0.000 1.061 39 I CB 1.925 39.940 38.000 0.026 0.000 1.383 39 I HN 0.368 nan 8.210 nan 0.000 0.425 40 V N 6.672 126.591 119.914 0.009 0.000 2.785 40 V HA 0.925 5.045 4.120 -0.000 0.000 0.300 40 V C 0.493 176.587 176.094 -0.001 0.000 1.062 40 V CA 0.484 62.785 62.300 0.002 0.000 1.029 40 V CB 1.364 33.190 31.823 0.005 0.000 1.024 40 V HN 0.918 nan 8.190 nan 0.000 0.477 41 A N 2.936 125.751 122.820 -0.009 0.000 2.586 41 A HA 0.752 5.072 4.320 -0.000 0.000 0.290 41 A C -0.814 176.759 177.584 -0.020 0.000 1.086 41 A CA -0.321 51.708 52.037 -0.013 0.000 0.665 41 A CB 1.776 20.760 19.000 -0.027 0.000 1.279 41 A HN 0.781 nan 8.150 nan 0.000 0.423 42 S N -0.038 115.648 115.700 -0.022 0.000 2.473 42 S HA 0.506 4.976 4.470 -0.000 0.000 0.307 42 S C -0.375 174.193 174.600 -0.052 0.000 1.094 42 S CA -0.404 57.781 58.200 -0.024 0.000 1.070 42 S CB 1.128 64.325 63.200 -0.005 0.000 1.019 42 S HN 1.340 nan 8.310 nan 0.000 0.480 43 V N 7.183 127.066 119.914 -0.052 0.000 2.220 43 V HA 0.057 4.177 4.120 -0.000 0.000 0.236 43 V C 1.432 177.482 176.094 -0.074 0.000 1.314 43 V CA 0.156 62.413 62.300 -0.072 0.000 1.349 43 V CB -0.791 31.002 31.823 -0.051 0.000 1.428 43 V HN 0.767 nan 8.190 nan 0.000 0.495 44 K N 2.987 123.321 120.400 -0.111 0.000 2.589 44 K HA -0.112 4.208 4.320 -0.000 0.000 0.195 44 K C 0.572 177.144 176.600 -0.047 0.000 1.042 44 K CA 0.621 56.868 56.287 -0.067 0.000 0.940 44 K CB -0.379 32.076 32.500 -0.075 0.000 0.776 44 K HN 1.067 nan 8.250 nan 0.000 0.487 45 E N -3.527 116.633 120.200 -0.066 0.000 2.720 45 E HA 0.486 4.836 4.350 -0.000 0.000 0.298 45 E C -1.467 175.102 176.600 -0.052 0.000 1.150 45 E CA -0.477 55.898 56.400 -0.042 0.000 0.921 45 E CB 0.066 29.750 29.700 -0.028 0.000 1.164 45 E HN -0.061 nan 8.360 nan 0.000 0.447 46 A N 2.201 125.000 122.820 -0.035 0.000 2.548 46 A HA 0.898 5.218 4.320 -0.000 0.000 0.282 46 A C -1.130 176.438 177.584 -0.026 0.000 1.288 46 A CA -0.890 51.126 52.037 -0.034 0.000 0.748 46 A CB 0.906 19.889 19.000 -0.030 0.000 1.339 46 A HN 0.615 nan 8.150 nan 0.000 0.475 47 I N 0.084 120.640 120.570 -0.023 0.000 2.822 47 I HA 0.370 4.540 4.170 -0.000 0.000 0.312 47 I C -1.384 174.724 176.117 -0.014 0.000 1.011 47 I CA -2.066 59.223 61.300 -0.019 0.000 1.105 47 I CB 2.009 39.996 38.000 -0.021 0.000 1.291 47 I HN 0.564 nan 8.210 nan 0.000 0.474 48 P HA -0.179 nan 4.420 nan 0.000 0.217 48 P C -0.193 177.103 177.300 -0.006 0.000 0.876 48 P CA 1.208 64.303 63.100 -0.008 0.000 1.034 48 P CB 0.098 31.794 31.700 -0.007 0.000 0.655 49 R N 0.637 121.134 120.500 -0.004 0.000 4.902 49 R HA 0.318 4.658 4.340 -0.000 0.000 0.201 49 R C 0.794 177.092 176.300 -0.002 0.000 2.020 49 R CA -0.018 56.080 56.100 -0.003 0.000 1.674 49 R CB -1.450 28.850 30.300 -0.001 0.000 1.349 49 R HN 0.268 nan 8.270 nan 0.000 0.813 50 G N -0.615 108.182 108.800 -0.005 0.000 2.557 50 G HA2 0.415 4.375 3.960 -0.000 0.000 0.292 50 G HA3 0.415 4.375 3.960 -0.000 0.000 0.292 50 G C 0.250 175.147 174.900 -0.006 0.000 1.237 50 G CA -0.170 44.927 45.100 -0.004 0.000 0.978 50 G HN 0.309 nan 8.290 nan 0.000 0.498 51 A N -1.145 121.671 122.820 -0.007 0.000 2.387 51 A HA 0.519 4.839 4.320 -0.000 0.000 0.234 51 A C 0.019 177.595 177.584 -0.012 0.000 1.253 51 A CA 0.077 52.108 52.037 -0.009 0.000 0.894 51 A CB 0.175 19.170 19.000 -0.009 0.000 0.963 51 A HN 0.716 nan 8.150 nan 0.000 0.508 52 V N 1.229 121.135 119.914 -0.014 0.000 2.501 52 V HA 0.174 4.294 4.120 -0.000 0.000 0.277 52 V C -0.530 175.553 176.094 -0.018 0.000 1.004 52 V CA -1.082 61.207 62.300 -0.018 0.000 0.862 52 V CB 0.945 32.754 31.823 -0.022 0.000 1.035 52 V HN 0.384 nan 8.190 nan 0.000 0.448 53 K N 2.407 122.798 120.400 -0.015 0.000 2.436 53 K HA 0.263 4.583 4.320 -0.000 0.000 0.275 53 K C 0.327 176.917 176.600 -0.017 0.000 0.999 53 K CA -0.233 56.045 56.287 -0.014 0.000 0.980 53 K CB 1.132 33.625 32.500 -0.011 0.000 0.919 53 K HN 0.646 nan 8.250 nan 0.000 0.484 54 E N 0.845 121.035 120.200 -0.016 0.000 2.534 54 E HA -0.029 4.321 4.350 -0.000 0.000 0.264 54 E C 0.342 176.933 176.600 -0.015 0.000 0.981 54 E CA 0.586 56.975 56.400 -0.019 0.000 0.948 54 E CB 0.126 29.818 29.700 -0.014 0.000 0.934 54 E HN 0.756 nan 8.360 nan 0.000 0.459 55 G N 3.115 111.905 108.800 -0.017 0.000 3.144 55 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.247 55 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.247 55 G C -1.030 173.863 174.900 -0.012 0.000 0.899 55 G CA -0.270 44.823 45.100 -0.012 0.000 0.822 55 G HN 0.526 nan 8.290 nan 0.000 0.362 56 D N -0.069 120.322 120.400 -0.015 0.000 2.769 56 D HA 0.364 5.004 4.640 -0.000 0.000 0.219 56 D C -0.108 176.184 176.300 -0.015 0.000 1.245 56 D CA -0.384 53.607 54.000 -0.015 0.000 0.801 56 D CB 1.977 42.766 40.800 -0.018 0.000 1.598 56 D HN 0.440 nan 8.370 nan 0.000 0.485 57 V N 1.654 121.562 119.914 -0.011 0.000 2.432 57 V HA 0.554 4.674 4.120 -0.000 0.000 0.271 57 V C 0.407 176.493 176.094 -0.014 0.000 1.046 57 V CA -0.267 62.027 62.300 -0.010 0.000 0.945 57 V CB 0.847 32.666 31.823 -0.006 0.000 0.992 57 V HN 0.429 nan 8.190 nan 0.000 0.471 58 V N 2.652 122.556 119.914 -0.017 0.000 3.188 58 V HA 0.729 4.849 4.120 -0.000 0.000 0.305 58 V C -0.726 175.354 176.094 -0.023 0.000 1.232 58 V CA -1.324 60.963 62.300 -0.023 0.000 1.043 58 V CB 2.317 34.123 31.823 -0.030 0.000 1.068 58 V HN 0.547 nan 8.190 nan 0.000 0.439 59 K N 0.962 121.344 120.400 -0.030 0.000 2.090 59 K HA 0.970 5.290 4.320 -0.000 0.000 0.249 59 K C -0.082 176.488 176.600 -0.049 0.000 0.995 59 K CA 0.092 56.359 56.287 -0.033 0.000 0.914 59 K CB 1.726 34.203 32.500 -0.039 0.000 1.057 59 K HN 1.491 nan 8.250 nan 0.000 0.462 60 A N -0.240 122.549 122.820 -0.052 0.000 2.515 60 A HA 0.531 4.851 4.320 -0.000 0.000 0.292 60 A C -1.756 175.793 177.584 -0.060 0.000 1.065 60 A CA -0.624 51.373 52.037 -0.067 0.000 0.641 60 A CB 1.234 20.205 19.000 -0.048 0.000 1.306 60 A HN 0.361 nan 8.150 nan 0.000 0.441 61 V N 0.673 120.548 119.914 -0.066 0.000 2.709 61 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 61 V C -0.236 175.867 176.094 0.015 0.000 1.062 61 V CA -0.506 61.790 62.300 -0.007 0.000 0.901 61 V CB 1.717 33.492 31.823 -0.079 0.000 1.003 61 V HN 1.164 nan 8.190 nan 0.000 0.425 62 V N 6.123 126.066 119.914 0.048 0.000 3.287 62 V HA 0.234 4.354 4.120 -0.000 0.000 0.306 62 V C 1.181 177.272 176.094 -0.006 0.000 1.103 62 V CA 1.123 63.429 62.300 0.011 0.000 1.159 62 V CB 1.282 33.115 31.823 0.017 0.000 1.036 62 V HN 1.268 nan 8.190 nan 0.000 0.487 63 V N -0.940 118.929 119.914 -0.074 0.000 3.195 63 V HA 0.424 4.544 4.120 -0.000 0.000 0.256 63 V C 0.389 176.293 176.094 -0.316 0.000 1.735 63 V CA -0.199 62.028 62.300 -0.121 0.000 1.017 63 V CB 0.105 31.879 31.823 -0.082 0.000 0.897 63 V HN 0.778 nan 8.190 nan 0.000 0.387 64 R N 2.431 122.705 120.500 -0.377 0.000 3.033 64 R HA 0.365 4.705 4.340 -0.000 0.000 0.236 64 R C 0.086 176.167 176.300 -0.365 0.000 1.774 64 R CA 0.572 56.208 56.100 -0.773 0.000 1.401 64 R CB 1.335 31.177 30.300 -0.763 0.000 1.539 64 R HN 0.642 nan 8.270 nan 0.000 0.618 65 T N -1.844 112.578 114.554 -0.220 0.000 2.701 65 T HA 0.081 4.431 4.350 -0.000 0.000 0.303 65 T C 1.204 175.939 174.700 0.059 0.000 1.030 65 T CA -0.029 62.048 62.100 -0.039 0.000 1.010 65 T CB 1.357 70.230 68.868 0.008 0.000 1.007 65 T HN 0.280 nan 8.240 nan 0.000 0.532 66 K N 0.206 120.652 120.400 0.077 0.000 2.214 66 K HA 0.226 4.546 4.320 -0.000 0.000 0.201 66 K C 0.856 177.520 176.600 0.106 0.000 1.049 66 K CA 0.607 56.956 56.287 0.105 0.000 0.978 66 K CB -0.209 32.334 32.500 0.073 0.000 0.842 66 K HN 0.599 nan 8.250 nan 0.000 0.474 67 K N 3.428 123.881 120.400 0.088 0.000 2.294 67 K HA -0.012 4.308 4.320 -0.000 0.000 0.288 67 K C -0.770 175.888 176.600 0.095 0.000 1.072 67 K CA -0.175 56.163 56.287 0.084 0.000 0.960 67 K CB -0.051 32.498 32.500 0.081 0.000 1.043 67 K HN 0.199 nan 8.250 nan 0.000 0.455 68 E N 3.705 123.961 120.200 0.094 0.000 3.048 68 E HA -0.178 4.172 4.350 -0.000 0.000 0.280 68 E C -0.616 176.035 176.600 0.085 0.000 0.905 68 E CA 0.633 57.090 56.400 0.094 0.000 0.977 68 E CB -0.092 29.644 29.700 0.061 0.000 0.954 68 E HN 0.384 nan 8.360 nan 0.000 0.500 69 I N 1.610 122.238 120.570 0.095 0.000 2.377 69 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 69 I C 0.500 176.650 176.117 0.056 0.000 0.987 69 I CA -0.826 60.519 61.300 0.074 0.000 1.185 69 I CB 1.181 39.231 38.000 0.082 0.000 1.341 69 I HN 0.260 nan 8.210 nan 0.000 0.455 70 K N 5.617 126.041 120.400 0.039 0.000 2.339 70 K HA 0.395 4.715 4.320 -0.000 0.000 0.286 70 K C -0.192 176.422 176.600 0.024 0.000 1.050 70 K CA -0.657 55.647 56.287 0.028 0.000 0.956 70 K CB 0.694 33.206 32.500 0.020 0.000 0.990 70 K HN 0.369 nan 8.250 nan 0.000 0.475 71 R N 3.133 123.646 120.500 0.022 0.000 2.457 71 R HA 0.139 4.479 4.340 -0.000 0.000 0.284 71 R C -1.543 174.763 176.300 0.011 0.000 1.024 71 R CA -2.223 53.888 56.100 0.018 0.000 1.025 71 R CB 0.448 30.760 30.300 0.020 0.000 1.063 71 R HN 0.494 nan 8.270 nan 0.000 0.493 72 P HA -0.210 nan 4.420 nan 0.000 0.216 72 P C 0.439 177.740 177.300 0.003 0.000 1.150 72 P CA 1.590 64.692 63.100 0.003 0.000 0.843 72 P CB 0.138 31.838 31.700 0.001 0.000 0.787 73 D N -1.330 119.072 120.400 0.005 0.000 2.350 73 D HA 0.029 4.669 4.640 -0.000 0.000 0.216 73 D C 1.478 177.781 176.300 0.004 0.000 0.968 73 D CA 1.187 55.189 54.000 0.004 0.000 0.894 73 D CB -0.792 40.011 40.800 0.004 0.000 0.909 73 D HN 0.313 nan 8.370 nan 0.000 0.520 74 G N -0.542 108.261 108.800 0.005 0.000 2.176 74 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.232 74 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.232 74 G C 0.440 175.344 174.900 0.006 0.000 0.986 74 G CA 0.361 45.464 45.100 0.005 0.000 0.643 74 G HN 0.873 nan 8.290 nan 0.000 0.522 75 S N -0.297 115.407 115.700 0.007 0.000 2.713 75 S HA 0.942 5.412 4.470 -0.000 0.000 0.277 75 S C 0.165 174.772 174.600 0.011 0.000 1.168 75 S CA 0.645 58.849 58.200 0.007 0.000 0.994 75 S CB 2.333 65.537 63.200 0.005 0.000 1.054 75 S HN 2.052 nan 8.310 nan 0.000 0.555 76 A N -0.171 122.655 122.820 0.010 0.000 2.572 76 A HA 0.775 5.095 4.320 -0.000 0.000 0.295 76 A C -1.440 176.152 177.584 0.013 0.000 1.072 76 A CA -0.636 51.412 52.037 0.018 0.000 0.691 76 A CB 1.326 20.336 19.000 0.018 0.000 1.291 76 A HN 1.104 nan 8.150 nan 0.000 0.404 77 I N 0.432 121.022 120.570 0.033 0.000 2.512 77 I HA 0.687 4.857 4.170 -0.000 0.000 0.287 77 I C -0.536 175.617 176.117 0.060 0.000 1.069 77 I CA -0.405 60.907 61.300 0.020 0.000 1.056 77 I CB 1.700 39.730 38.000 0.049 0.000 1.229 77 I HN 0.704 nan 8.210 nan 0.000 0.429 78 R N 5.509 126.006 120.500 -0.005 0.000 2.534 78 R HA 0.567 4.907 4.340 -0.000 0.000 0.301 78 R C -0.875 175.406 176.300 -0.031 0.000 0.961 78 R CA -0.344 55.787 56.100 0.052 0.000 0.871 78 R CB 1.031 31.349 30.300 0.031 0.000 1.170 78 R HN 0.535 nan 8.270 nan 0.000 0.446 79 F N 1.347 121.311 119.950 0.024 0.000 2.381 79 F HA 0.229 4.756 4.527 -0.000 0.000 0.244 79 F C 1.004 176.818 175.800 0.023 0.000 1.263 79 F CA 0.730 58.745 58.000 0.025 0.000 1.004 79 F CB 0.379 39.397 39.000 0.029 0.000 1.025 79 F HN 0.600 nan 8.300 nan 0.000 0.595 80 D N -1.906 118.662 120.400 0.281 0.000 2.715 80 D HA 0.099 4.738 4.640 -0.000 0.000 0.418 80 D C -1.983 174.392 176.300 0.125 0.000 1.290 80 D CA 0.179 54.267 54.000 0.146 0.000 1.005 80 D CB 0.261 41.126 40.800 0.109 0.000 1.631 80 D HN 0.471 nan 8.370 nan 0.000 0.375 81 D N -0.116 120.366 120.400 0.137 0.000 2.211 81 D HA -0.037 4.603 4.640 -0.000 0.000 0.130 81 D C -1.373 174.961 176.300 0.056 0.000 1.065 81 D CA -0.562 53.489 54.000 0.085 0.000 1.156 81 D CB -0.734 40.109 40.800 0.073 0.000 2.851 81 D HN -0.122 nan 8.370 nan 0.000 0.616 82 N N 1.075 119.802 118.700 0.044 0.000 2.332 82 N HA 0.396 5.136 4.740 -0.000 0.000 0.274 82 N C -0.183 175.327 175.510 0.001 0.000 1.351 82 N CA 0.587 53.645 53.050 0.015 0.000 0.875 82 N CB 0.827 39.330 38.487 0.027 0.000 1.140 82 N HN 0.681 nan 8.380 nan 0.000 0.489 83 A N 0.841 123.641 122.820 -0.034 0.000 2.532 83 A HA 0.969 5.289 4.320 -0.000 0.000 0.290 83 A C -0.958 176.596 177.584 -0.050 0.000 1.143 83 A CA -0.236 51.780 52.037 -0.034 0.000 0.728 83 A CB 1.629 20.616 19.000 -0.023 0.000 1.317 83 A HN 0.754 nan 8.150 nan 0.000 0.414 84 A N -0.809 121.989 122.820 -0.037 0.000 2.524 84 A HA 0.826 5.146 4.320 -0.000 0.000 0.303 84 A C -1.444 176.122 177.584 -0.030 0.000 1.195 84 A CA -0.307 51.707 52.037 -0.037 0.000 0.651 84 A CB 0.526 19.507 19.000 -0.032 0.000 1.323 84 A HN 1.634 nan 8.150 nan 0.000 0.479 85 V N -0.142 119.747 119.914 -0.041 0.000 3.074 85 V HA 0.544 4.664 4.120 -0.000 0.000 0.314 85 V C -1.300 174.750 176.094 -0.074 0.000 1.117 85 V CA -0.449 61.821 62.300 -0.050 0.000 1.014 85 V CB 1.870 33.656 31.823 -0.062 0.000 1.057 85 V HN 0.641 nan 8.190 nan 0.000 0.438 86 I N 3.546 124.071 120.570 -0.074 0.000 2.321 86 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 86 I C -0.037 176.011 176.117 -0.115 0.000 0.998 86 I CA 0.023 61.274 61.300 -0.082 0.000 1.227 86 I CB 0.893 38.859 38.000 -0.058 0.000 1.368 86 I HN 0.256 nan 8.210 nan 0.000 0.466 87 I N 5.948 126.434 120.570 -0.140 0.000 2.918 87 I HA 0.362 4.532 4.170 -0.000 0.000 0.316 87 I C 0.029 176.081 176.117 -0.108 0.000 1.001 87 I CA -0.422 60.773 61.300 -0.175 0.000 1.142 87 I CB 1.565 39.415 38.000 -0.251 0.000 1.356 87 I HN 0.759 nan 8.210 nan 0.000 0.524 88 N N 2.065 120.707 118.700 -0.097 0.000 2.404 88 N HA 0.185 4.925 4.740 -0.000 0.000 0.297 88 N C 0.187 175.668 175.510 -0.048 0.000 1.163 88 N CA -0.419 52.594 53.050 -0.060 0.000 0.864 88 N CB 0.608 39.065 38.487 -0.050 0.000 1.247 88 N HN 0.338 nan 8.380 nan 0.000 0.510 89 N N 0.659 119.340 118.700 -0.031 0.000 2.036 89 N HA -0.234 4.506 4.740 -0.000 0.000 0.199 89 N C 0.720 176.222 175.510 -0.014 0.000 1.036 89 N CA 1.933 54.972 53.050 -0.018 0.000 0.870 89 N CB -0.302 38.178 38.487 -0.012 0.000 1.055 89 N HN 0.665 nan 8.380 nan 0.000 0.436 90 Q N 0.351 120.143 119.800 -0.014 0.000 2.518 90 Q HA 0.029 4.369 4.340 -0.000 0.000 0.217 90 Q C -0.306 175.688 176.000 -0.010 0.000 0.974 90 Q CA -0.008 55.790 55.803 -0.007 0.000 0.971 90 Q CB 0.099 28.832 28.738 -0.007 0.000 0.988 90 Q HN 0.283 nan 8.270 nan 0.000 0.536 91 L N 0.901 122.108 121.223 -0.027 0.000 3.548 91 L HA -0.223 4.117 4.340 -0.000 0.000 0.443 91 L C -0.881 175.934 176.870 -0.093 0.000 1.286 91 L CA 1.368 56.175 54.840 -0.054 0.000 0.863 91 L CB -1.585 40.483 42.059 0.015 0.000 1.734 91 L HN 0.410 nan 8.230 nan 0.000 0.873 92 E N 1.102 121.244 120.200 -0.096 0.000 2.292 92 E HA 0.429 4.779 4.350 -0.000 0.000 0.272 92 E C -2.229 174.305 176.600 -0.110 0.000 0.881 92 E CA -1.777 54.565 56.400 -0.097 0.000 0.754 92 E CB 2.135 31.803 29.700 -0.052 0.000 1.201 92 E HN 0.037 nan 8.360 nan 0.000 0.425 93 P HA 0.062 nan 4.420 nan 0.000 0.270 93 P C -0.101 177.157 177.300 -0.070 0.000 1.242 93 P CA 0.040 63.075 63.100 -0.109 0.000 0.768 93 P CB 0.545 32.177 31.700 -0.113 0.000 0.820 94 R N 2.207 122.672 120.500 -0.059 0.000 2.346 94 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 94 R C 1.399 177.679 176.300 -0.033 0.000 1.052 94 R CA 0.095 56.171 56.100 -0.041 0.000 1.116 94 R CB -0.192 30.087 30.300 -0.035 0.000 1.003 94 R HN 0.573 nan 8.270 nan 0.000 0.482 95 G N -1.062 107.714 108.800 -0.040 0.000 2.537 95 G HA2 0.208 4.168 3.960 -0.000 0.000 0.297 95 G HA3 0.208 4.168 3.960 -0.000 0.000 0.297 95 G C 0.526 175.405 174.900 -0.035 0.000 1.310 95 G CA -0.017 45.065 45.100 -0.030 0.000 1.027 95 G HN 0.227 nan 8.290 nan 0.000 0.505 96 T N -3.872 110.660 114.554 -0.037 0.000 3.328 96 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 96 T C 0.549 175.206 174.700 -0.071 0.000 0.882 96 T CA -0.341 61.733 62.100 -0.044 0.000 0.906 96 T CB 0.399 69.250 68.868 -0.028 0.000 1.210 96 T HN 0.458 nan 8.240 nan 0.000 0.631 97 R N -0.004 120.438 120.500 -0.097 0.000 2.909 97 R HA 0.907 5.247 4.340 -0.000 0.000 0.262 97 R C -1.674 174.495 176.300 -0.218 0.000 1.095 97 R CA -0.603 55.378 56.100 -0.198 0.000 0.965 97 R CB 1.269 31.417 30.300 -0.252 0.000 1.300 97 R HN 0.298 nan 8.270 nan 0.000 0.442 98 V N 0.093 119.757 119.914 -0.417 0.000 3.234 98 V HA 0.659 4.779 4.120 -0.000 0.000 0.280 98 V C -1.984 173.798 176.094 -0.519 0.000 1.580 98 V CA -0.717 61.422 62.300 -0.268 0.000 1.032 98 V CB 2.345 34.089 31.823 -0.133 0.000 1.203 98 V HN 0.561 nan 8.190 nan 0.000 0.459 99 F N 2.681 122.634 119.950 0.004 0.000 2.603 99 F HA 0.943 5.471 4.527 0.000 0.000 0.317 99 F C 0.870 176.687 175.800 0.029 0.000 1.066 99 F CA 0.507 58.516 58.000 0.015 0.000 0.941 99 F CB 2.098 41.104 39.000 0.010 0.000 1.291 99 F HN 1.318 nan 8.300 nan 0.000 0.472 100 G N 1.753 110.707 108.800 0.256 0.000 2.692 100 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.248 100 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.248 100 G C -2.885 172.110 174.900 0.159 0.000 1.340 100 G CA -1.039 44.173 45.100 0.187 0.000 0.896 100 G HN 0.488 nan 8.290 nan 0.000 0.570 101 P HA 0.587 nan 4.420 nan 0.000 0.312 101 P C -0.019 177.405 177.300 0.205 0.000 1.307 101 P CA 0.993 64.257 63.100 0.273 0.000 0.738 101 P CB 0.464 32.453 31.700 0.481 0.000 1.422 102 V N -7.191 112.877 119.914 0.257 0.000 2.801 102 V HA 0.556 4.676 4.120 -0.000 0.000 0.264 102 V C -1.398 174.790 176.094 0.156 0.000 1.843 102 V CA -1.231 61.096 62.300 0.046 0.000 0.878 102 V CB 0.204 32.035 31.823 0.014 0.000 1.380 102 V HN 0.671 nan 8.190 nan 0.000 0.425 103 A N 2.722 125.584 122.820 0.069 0.000 2.310 103 A HA 0.764 5.084 4.320 -0.000 0.000 0.299 103 A C 1.216 178.839 177.584 0.066 0.000 1.147 103 A CA -0.169 51.940 52.037 0.120 0.000 0.818 103 A CB 0.822 19.893 19.000 0.118 0.000 1.096 103 A HN 1.452 nan 8.150 nan 0.000 0.495 104 R N 1.136 121.675 120.500 0.065 0.000 2.211 104 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 104 R C 0.309 176.617 176.300 0.013 0.000 1.144 104 R CA 1.922 58.044 56.100 0.037 0.000 0.992 104 R CB -0.413 29.906 30.300 0.032 0.000 0.869 104 R HN 0.708 nan 8.270 nan 0.000 0.462 105 E N 1.403 121.611 120.200 0.013 0.000 2.333 105 E HA -0.117 4.233 4.350 -0.000 0.000 0.200 105 E C 1.829 178.401 176.600 -0.047 0.000 1.010 105 E CA 0.875 57.266 56.400 -0.016 0.000 0.841 105 E CB -0.228 29.469 29.700 -0.005 0.000 0.757 105 E HN 0.399 nan 8.360 nan 0.000 0.508 106 L N -0.204 121.011 121.223 -0.014 0.000 2.093 106 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 106 L C 2.549 179.387 176.870 -0.052 0.000 1.085 106 L CA 1.162 56.000 54.840 -0.003 0.000 0.755 106 L CB -0.168 41.936 42.059 0.074 0.000 0.904 106 L HN 0.065 nan 8.230 nan 0.000 0.435 107 R N -0.102 120.382 120.500 -0.028 0.000 2.093 107 R HA -0.111 4.229 4.340 -0.000 0.000 0.224 107 R C 2.024 178.280 176.300 -0.073 0.000 1.101 107 R CA 0.892 56.972 56.100 -0.032 0.000 0.979 107 R CB 0.090 30.385 30.300 -0.008 0.000 0.877 107 R HN 0.396 nan 8.270 nan 0.000 0.441 108 E N 0.544 120.699 120.200 -0.074 0.000 1.997 108 E HA -0.224 4.126 4.350 -0.000 0.000 0.201 108 E C 1.888 178.401 176.600 -0.144 0.000 1.011 108 E CA 1.255 57.604 56.400 -0.084 0.000 0.847 108 E CB -0.049 29.611 29.700 -0.067 0.000 0.787 108 E HN 0.110 nan 8.360 nan 0.000 0.472 109 K N -0.625 119.650 120.400 -0.208 0.000 2.013 109 K HA -0.187 4.133 4.320 -0.000 0.000 0.225 109 K C 1.385 177.740 176.600 -0.409 0.000 1.056 109 K CA 1.715 57.801 56.287 -0.335 0.000 0.971 109 K CB -0.608 31.596 32.500 -0.492 0.000 0.731 109 K HN 0.476 nan 8.250 nan 0.000 0.450 110 G N 0.091 108.571 108.800 -0.534 0.000 2.556 110 G HA2 0.103 4.063 3.960 -0.000 0.000 0.231 110 G HA3 0.103 4.063 3.960 -0.000 0.000 0.231 110 G C -0.856 173.920 174.900 -0.207 0.000 1.687 110 G CA -0.748 44.147 45.100 -0.341 0.000 0.917 110 G HN 0.052 nan 8.290 nan 0.000 0.492 111 F N 1.292 121.237 119.950 -0.007 0.000 2.531 111 F HA 0.510 5.037 4.527 -0.000 0.000 0.333 111 F C 1.602 177.396 175.800 -0.010 0.000 1.292 111 F CA -1.670 56.324 58.000 -0.010 0.000 1.184 111 F CB 0.332 39.324 39.000 -0.013 0.000 1.426 111 F HN 0.151 nan 8.300 nan 0.000 0.559 112 M N 0.473 120.169 119.600 0.161 0.000 3.231 112 M HA -0.286 4.194 4.480 -0.000 0.000 0.286 112 M C 2.276 178.617 176.300 0.069 0.000 1.056 112 M CA 2.004 57.355 55.300 0.085 0.000 1.066 112 M CB -0.291 32.342 32.600 0.056 0.000 1.191 112 M HN 0.340 nan 8.290 nan 0.000 0.569 113 K N 0.172 120.600 120.400 0.047 0.000 2.081 113 K HA -0.288 4.032 4.320 -0.000 0.000 0.222 113 K C 1.610 178.219 176.600 0.015 0.000 1.055 113 K CA 2.451 58.749 56.287 0.018 0.000 0.954 113 K CB -0.995 31.505 32.500 0.001 0.000 0.732 113 K HN 0.215 nan 8.250 nan 0.000 0.458 114 I N 0.727 121.312 120.570 0.025 0.000 2.094 114 I HA -0.372 3.798 4.170 -0.000 0.000 0.236 114 I C 2.449 178.581 176.117 0.025 0.000 1.016 114 I CA 1.787 63.098 61.300 0.018 0.000 1.294 114 I CB -1.288 36.745 38.000 0.055 0.000 1.006 114 I HN 0.040 nan 8.210 nan 0.000 0.397 115 V N 0.044 119.991 119.914 0.054 0.000 2.343 115 V HA -0.254 3.865 4.120 -0.000 0.000 0.247 115 V C 2.512 178.620 176.094 0.024 0.000 1.051 115 V CA 2.011 64.336 62.300 0.042 0.000 1.036 115 V CB -1.886 29.967 31.823 0.051 0.000 0.654 115 V HN 0.632 nan 8.190 nan 0.000 0.451 116 S N 1.858 117.570 115.700 0.020 0.000 2.370 116 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 116 S C 1.954 176.550 174.600 -0.006 0.000 1.033 116 S CA 1.893 60.098 58.200 0.008 0.000 1.011 116 S CB -0.960 62.244 63.200 0.008 0.000 0.852 116 S HN 0.589 nan 8.310 nan 0.000 0.457 117 L N 1.455 122.668 121.223 -0.017 0.000 2.362 117 L HA 0.166 4.506 4.340 -0.000 0.000 0.219 117 L C 1.562 178.401 176.870 -0.052 0.000 1.134 117 L CA 0.388 55.203 54.840 -0.043 0.000 0.807 117 L CB -1.251 40.772 42.059 -0.060 0.000 0.927 117 L HN 0.355 nan 8.230 nan 0.000 0.447 118 A N 1.939 124.744 122.820 -0.026 0.000 2.522 118 A HA 0.166 4.486 4.320 -0.000 0.000 0.256 118 A C -1.026 176.555 177.584 -0.006 0.000 1.086 118 A CA -0.903 51.126 52.037 -0.014 0.000 0.763 118 A CB -0.268 18.743 19.000 0.018 0.000 1.024 118 A HN 0.083 nan 8.150 nan 0.000 0.502 119 P HA -0.014 nan 4.420 nan 0.000 0.239 119 P C -0.128 177.186 177.300 0.024 0.000 1.184 119 P CA 1.014 64.114 63.100 -0.001 0.000 0.760 119 P CB 0.195 31.892 31.700 -0.004 0.000 0.884 120 E N -0.693 119.531 120.200 0.039 0.000 2.883 120 E HA 0.243 4.593 4.350 -0.000 0.000 0.355 120 E C -1.814 174.833 176.600 0.079 0.000 0.939 120 E CA -0.355 56.077 56.400 0.053 0.000 0.783 120 E CB 0.621 30.355 29.700 0.057 0.000 1.361 120 E HN -0.307 nan 8.360 nan 0.000 0.413 121 V N 4.853 124.808 119.914 0.069 0.000 2.459 121 V HA 0.715 4.835 4.120 -0.000 0.000 0.295 121 V C -0.275 175.872 176.094 0.089 0.000 1.029 121 V CA -0.572 61.781 62.300 0.088 0.000 0.874 121 V CB 1.043 32.904 31.823 0.063 0.000 0.985 121 V HN 0.588 nan 8.190 nan 0.000 0.438 122 L N 0.000 121.303 121.223 0.133 0.000 2.949 122 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 122 L CA 0.000 54.902 54.840 0.103 0.000 0.813 122 L CB 0.000 42.094 42.059 0.059 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502