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 3m82_1_F DATA FIRST_RESID 3 DATA SEQUENCE FFDLPLEELK KYRPERYEEK DFDEFWEETL AESEKFPLDP VFERMESHLK DATA SEQUENCE TVEAYDVTFS GYRGQRIKGW LLVPKLEEEK LPCVVQYIGY NGGRGFPHDW DATA SEQUENCE LFWPSMGYIC FVMDTRGQGS GWLKGDTPDY PEGPVDPQYP GFMTRGILDP DATA SEQUENCE RTYYYRRVFT DAVRAVEAAA SFPQVDQERI VIAGGXQGGG IALAVSALSK DATA SEQUENCE KAKALLCDVP FLCHFRRAVQ LVDTHPYAEI TNFLKTHRDK EEIVFRTLSY DATA SEQUENCE FDGVNFAARA KIPALFSVGL MDNICPPSTV FAAYNYYAGP KEIRIYPYNN DATA SEQUENCE HEGGGSFQAV EQVKFLKKLF E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.827 175.800 0.045 0.000 0.967 3 F CA 0.000 58.022 58.000 0.036 0.000 1.383 3 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 4 F N -1.595 118.426 119.950 0.119 0.000 2.746 4 F HA 0.420 4.947 4.527 -0.001 0.000 0.297 4 F C 0.533 176.335 175.800 0.003 0.000 1.113 4 F CA 0.123 58.159 58.000 0.060 0.000 1.367 4 F CB 0.066 39.099 39.000 0.055 0.000 1.111 4 F HN 0.112 nan 8.300 nan 0.000 0.590 5 D N 0.618 120.547 120.400 -0.784 0.000 2.588 5 D HA 0.371 5.011 4.640 -0.000 0.000 0.268 5 D C -0.162 175.896 176.300 -0.404 0.000 1.176 5 D CA -0.662 52.938 54.000 -0.668 0.000 1.080 5 D CB 1.434 41.687 40.800 -0.911 0.000 1.186 5 D HN 0.003 nan 8.370 nan 0.000 0.619 6 L N 1.580 122.574 121.223 -0.382 0.000 2.514 6 L HA 0.132 4.472 4.340 -0.000 0.000 0.280 6 L C -1.736 174.933 176.870 -0.334 0.000 1.223 6 L CA -1.156 53.488 54.840 -0.328 0.000 0.864 6 L CB -0.084 41.742 42.059 -0.390 0.000 1.118 6 L HN 0.267 nan 8.230 nan 0.000 0.494 7 P HA -0.093 nan 4.420 nan 0.000 0.267 7 P C 0.522 177.649 177.300 -0.288 0.000 1.201 7 P CA -0.310 62.662 63.100 -0.214 0.000 0.775 7 P CB 0.543 32.171 31.700 -0.120 0.000 0.854 8 L N 3.403 124.452 121.223 -0.289 0.000 2.043 8 L HA -0.249 4.090 4.340 -0.000 0.000 0.212 8 L C 2.559 179.250 176.870 -0.299 0.000 1.075 8 L CA 2.777 57.414 54.840 -0.338 0.000 0.752 8 L CB -1.779 40.135 42.059 -0.242 0.000 0.891 8 L HN 0.532 nan 8.230 nan 0.000 0.432 9 E N -0.605 119.481 120.200 -0.190 0.000 2.118 9 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 9 E C 2.022 178.525 176.600 -0.161 0.000 0.992 9 E CA 1.681 57.994 56.400 -0.145 0.000 0.804 9 E CB -0.766 28.880 29.700 -0.091 0.000 0.741 9 E HN 0.771 nan 8.360 nan 0.000 0.458 10 E N -0.329 119.761 120.200 -0.184 0.000 2.072 10 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 10 E C 2.363 178.832 176.600 -0.218 0.000 0.982 10 E CA 0.689 56.987 56.400 -0.169 0.000 0.803 10 E CB -0.133 29.463 29.700 -0.173 0.000 0.755 10 E HN 0.483 nan 8.360 nan 0.000 0.453 11 L N 1.063 122.052 121.223 -0.390 0.000 2.043 11 L HA -0.246 4.093 4.340 -0.000 0.000 0.212 11 L C 2.247 178.774 176.870 -0.572 0.000 1.075 11 L CA 1.423 55.898 54.840 -0.608 0.000 0.752 11 L CB -0.311 41.084 42.059 -1.106 0.000 0.891 11 L HN 0.032 nan 8.230 nan 0.000 0.432 12 K N -0.210 119.906 120.400 -0.472 0.000 2.439 12 K HA -0.096 4.223 4.320 -0.000 0.000 0.197 12 K C 1.441 178.014 176.600 -0.045 0.000 1.041 12 K CA 0.786 56.961 56.287 -0.187 0.000 0.970 12 K CB 0.125 32.554 32.500 -0.119 0.000 0.773 12 K HN 0.304 nan 8.250 nan 0.000 0.479 13 K N -0.462 119.902 120.400 -0.060 0.000 2.374 13 K HA 0.042 4.362 4.320 -0.000 0.000 0.202 13 K C -0.499 176.107 176.600 0.011 0.000 1.040 13 K CA -0.312 55.956 56.287 -0.031 0.000 1.085 13 K CB 0.472 32.950 32.500 -0.037 0.000 0.873 13 K HN -0.016 nan 8.250 nan 0.000 0.539 14 Y N 2.736 122.972 120.300 -0.106 0.000 2.587 14 Y HA 0.043 4.593 4.550 -0.000 0.000 0.344 14 Y C -0.329 175.528 175.900 -0.072 0.000 1.061 14 Y CA -0.101 57.956 58.100 -0.071 0.000 1.370 14 Y CB 0.207 38.635 38.460 -0.054 0.000 1.163 14 Y HN -0.139 nan 8.280 nan 0.000 0.527 15 R N 7.356 127.630 120.500 -0.377 0.000 2.653 15 R HA 0.238 4.578 4.340 -0.000 0.000 0.269 15 R C -2.560 173.561 176.300 -0.299 0.000 1.603 15 R CA -1.618 54.219 56.100 -0.437 0.000 1.671 15 R CB 0.567 30.590 30.300 -0.461 0.000 1.300 15 R HN 0.533 nan 8.270 nan 0.000 0.668 16 P HA -0.056 nan 4.420 nan 0.000 0.269 16 P C -0.385 176.860 177.300 -0.092 0.000 1.215 16 P CA -0.121 62.797 63.100 -0.303 0.000 0.780 16 P CB 0.841 32.277 31.700 -0.440 0.000 0.898 17 E N 1.904 122.075 120.200 -0.049 0.000 2.480 17 E HA -0.037 4.312 4.350 -0.000 0.000 0.258 17 E C -0.033 176.508 176.600 -0.098 0.000 0.984 17 E CA -0.036 56.341 56.400 -0.038 0.000 0.930 17 E CB 0.335 30.024 29.700 -0.017 0.000 0.936 17 E HN 0.235 nan 8.360 nan 0.000 0.466 18 R N 2.937 123.327 120.500 -0.184 0.000 2.490 18 R HA 0.115 4.455 4.340 -0.000 0.000 0.280 18 R C -0.726 175.517 176.300 -0.095 0.000 1.077 18 R CA -0.322 55.617 56.100 -0.269 0.000 1.065 18 R CB 0.622 30.613 30.300 -0.515 0.000 1.003 18 R HN 0.449 nan 8.270 nan 0.000 0.470 19 Y N 2.823 123.008 120.300 -0.192 0.000 2.331 19 Y HA 0.271 4.820 4.550 -0.000 0.000 0.334 19 Y C -1.008 174.790 175.900 -0.170 0.000 0.960 19 Y CA -1.004 57.013 58.100 -0.139 0.000 1.130 19 Y CB 1.024 39.441 38.460 -0.071 0.000 1.164 19 Y HN 0.705 nan 8.280 nan 0.000 0.458 20 E N 3.711 123.478 120.200 -0.723 0.000 2.412 20 E HA 0.380 4.730 4.350 -0.000 0.000 0.279 20 E C -1.361 174.882 176.600 -0.595 0.000 0.984 20 E CA -1.153 54.749 56.400 -0.831 0.000 0.788 20 E CB 1.691 31.022 29.700 -0.616 0.000 1.277 20 E HN 0.399 nan 8.360 nan 0.000 0.455 21 E N 1.042 120.903 120.200 -0.565 0.000 2.371 21 E HA 0.097 4.447 4.350 -0.000 0.000 0.257 21 E C 0.202 176.733 176.600 -0.116 0.000 1.134 21 E CA -0.209 56.041 56.400 -0.250 0.000 0.919 21 E CB 1.016 30.601 29.700 -0.191 0.000 1.025 21 E HN 0.498 nan 8.360 nan 0.000 0.438 22 K N 0.598 120.989 120.400 -0.015 0.000 2.283 22 K HA -0.122 4.198 4.320 -0.000 0.000 0.202 22 K C 0.768 177.409 176.600 0.069 0.000 1.048 22 K CA 1.203 57.501 56.287 0.019 0.000 0.948 22 K CB 0.186 32.705 32.500 0.031 0.000 0.742 22 K HN 0.377 nan 8.250 nan 0.000 0.458 23 D N -0.409 120.056 120.400 0.109 0.000 2.395 23 D HA -0.077 4.562 4.640 -0.000 0.000 0.226 23 D C 1.140 177.606 176.300 0.276 0.000 1.146 23 D CA -0.333 53.775 54.000 0.179 0.000 0.830 23 D CB -0.382 40.529 40.800 0.186 0.000 0.958 23 D HN 0.034 nan 8.370 nan 0.000 0.501 24 F N 2.018 121.989 119.950 0.034 0.000 2.063 24 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 24 F C 1.609 177.597 175.800 0.314 0.000 1.109 24 F CA 1.964 59.998 58.000 0.057 0.000 1.212 24 F CB 0.042 38.940 39.000 -0.170 0.000 0.973 24 F HN -0.100 nan 8.300 nan 0.000 0.480 25 D N -0.221 120.471 120.400 0.487 0.000 2.117 25 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 25 D C 2.152 178.620 176.300 0.280 0.000 0.982 25 D CA 1.502 55.746 54.000 0.407 0.000 0.828 25 D CB -0.472 40.501 40.800 0.287 0.000 0.967 25 D HN 0.543 nan 8.370 nan 0.000 0.464 26 E N 0.218 120.547 120.200 0.214 0.000 2.058 26 E HA -0.216 4.133 4.350 -0.000 0.000 0.194 26 E C 2.093 178.756 176.600 0.104 0.000 0.997 26 E CA 0.750 57.236 56.400 0.144 0.000 0.801 26 E CB -0.267 29.509 29.700 0.127 0.000 0.746 26 E HN 0.158 nan 8.360 nan 0.000 0.450 27 F N -0.135 119.800 119.950 -0.025 0.000 2.091 27 F HA -0.225 4.301 4.527 -0.000 0.000 0.299 27 F C 1.606 177.215 175.800 -0.318 0.000 1.103 27 F CA 2.062 59.928 58.000 -0.223 0.000 1.228 27 F CB -0.496 38.307 39.000 -0.328 0.000 0.984 27 F HN 0.135 nan 8.300 nan 0.000 0.477 28 W N 0.745 122.007 121.300 -0.063 0.000 2.418 28 W HA -0.024 4.636 4.660 -0.001 0.000 0.292 28 W C 2.442 178.920 176.519 -0.067 0.000 1.213 28 W CA 1.145 58.433 57.345 -0.095 0.000 1.283 28 W CB -0.491 29.008 29.460 0.063 0.000 1.119 28 W HN 0.013 nan 8.180 nan 0.000 0.542 29 E N 0.502 120.805 120.200 0.171 0.000 2.058 29 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 29 E C 1.812 178.423 176.600 0.020 0.000 0.997 29 E CA 1.683 58.144 56.400 0.103 0.000 0.801 29 E CB -0.283 29.474 29.700 0.095 0.000 0.746 29 E HN 0.396 nan 8.360 nan 0.000 0.450 30 E N 0.014 120.182 120.200 -0.053 0.000 2.077 30 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 30 E C 2.182 178.695 176.600 -0.145 0.000 0.989 30 E CA 1.506 57.845 56.400 -0.101 0.000 0.800 30 E CB -0.065 29.556 29.700 -0.131 0.000 0.746 30 E HN 0.194 nan 8.360 nan 0.000 0.452 31 T N 1.608 116.005 114.554 -0.262 0.000 2.708 31 T HA -0.134 4.215 4.350 -0.000 0.000 0.266 31 T C 1.982 176.666 174.700 -0.027 0.000 1.037 31 T CA 0.888 62.852 62.100 -0.227 0.000 1.146 31 T CB -0.195 68.421 68.868 -0.420 0.000 0.865 31 T HN 0.078 nan 8.240 nan 0.000 0.435 32 L N 0.634 121.892 121.223 0.058 0.000 2.027 32 L HA -0.039 4.300 4.340 -0.000 0.000 0.206 32 L C 3.104 180.004 176.870 0.050 0.000 1.074 32 L CA 1.162 56.061 54.840 0.098 0.000 0.745 32 L CB -0.738 41.401 42.059 0.134 0.000 0.898 32 L HN 0.241 nan 8.230 nan 0.000 0.433 33 A N 0.101 122.937 122.820 0.026 0.000 1.883 33 A HA -0.254 4.065 4.320 -0.000 0.000 0.217 33 A C 2.151 179.737 177.584 0.003 0.000 1.186 33 A CA 1.900 53.944 52.037 0.012 0.000 0.624 33 A CB -0.549 18.452 19.000 0.001 0.000 0.822 33 A HN 0.451 nan 8.150 nan 0.000 0.444 34 E N -0.414 119.776 120.200 -0.015 0.000 2.085 34 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 34 E C 2.268 178.911 176.600 0.073 0.000 0.994 34 E CA 1.413 57.809 56.400 -0.006 0.000 0.801 34 E CB -0.162 29.507 29.700 -0.051 0.000 0.743 34 E HN 0.556 nan 8.360 nan 0.000 0.453 35 S N 0.419 116.136 115.700 0.028 0.000 2.428 35 S HA -0.099 4.371 4.470 -0.000 0.000 0.230 35 S C 1.588 176.286 174.600 0.164 0.000 1.014 35 S CA 0.651 58.886 58.200 0.058 0.000 0.957 35 S CB -0.035 63.140 63.200 -0.042 0.000 0.784 35 S HN 0.239 nan 8.310 nan 0.000 0.499 36 E N 0.854 121.115 120.200 0.101 0.000 2.347 36 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 36 E C 1.623 178.259 176.600 0.060 0.000 1.008 36 E CA 0.530 56.979 56.400 0.082 0.000 0.852 36 E CB 0.071 29.801 29.700 0.049 0.000 0.783 36 E HN 0.378 nan 8.360 nan 0.000 0.505 37 K N 0.074 120.492 120.400 0.030 0.000 2.439 37 K HA -0.014 4.306 4.320 -0.000 0.000 0.197 37 K C -0.146 176.312 176.600 -0.237 0.000 1.041 37 K CA 0.396 56.607 56.287 -0.127 0.000 0.970 37 K CB 0.146 32.510 32.500 -0.227 0.000 0.773 37 K HN 0.006 nan 8.250 nan 0.000 0.479 38 F N 1.825 121.740 119.950 -0.058 0.000 2.399 38 F HA 0.252 4.778 4.527 -0.000 0.000 0.334 38 F C -1.890 173.891 175.800 -0.031 0.000 1.097 38 F CA -3.353 54.614 58.000 -0.055 0.000 1.076 38 F CB 0.384 39.336 39.000 -0.081 0.000 1.162 38 F HN -0.140 nan 8.300 nan 0.000 0.495 39 P HA 0.023 nan 4.420 nan 0.000 0.271 39 P C 0.772 178.133 177.300 0.101 0.000 1.216 39 P CA -0.216 62.937 63.100 0.088 0.000 0.771 39 P CB 1.131 32.865 31.700 0.056 0.000 0.864 40 L N 3.062 124.342 121.223 0.095 0.000 2.043 40 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 40 L C 0.699 177.633 176.870 0.107 0.000 1.075 40 L CA 2.001 56.910 54.840 0.115 0.000 0.752 40 L CB -1.298 40.824 42.059 0.106 0.000 0.891 40 L HN 0.596 nan 8.230 nan 0.000 0.432 41 D N -0.678 119.770 120.400 0.079 0.000 2.802 41 D HA -0.144 4.495 4.640 -0.000 0.000 0.229 41 D C -2.194 174.138 176.300 0.054 0.000 1.203 41 D CA 0.464 54.499 54.000 0.059 0.000 0.712 41 D CB -0.560 40.265 40.800 0.042 0.000 0.973 41 D HN 0.313 nan 8.370 nan 0.000 0.407 42 P HA 0.209 nan 4.420 nan 0.000 0.276 42 P C -0.557 176.670 177.300 -0.123 0.000 1.230 42 P CA -0.427 62.658 63.100 -0.025 0.000 0.776 42 P CB 1.488 33.215 31.700 0.044 0.000 0.888 43 V N 4.641 124.377 119.914 -0.296 0.000 2.483 43 V HA 0.375 4.494 4.120 -0.000 0.000 0.297 43 V C -0.498 175.384 176.094 -0.353 0.000 1.027 43 V CA -0.344 61.846 62.300 -0.183 0.000 0.855 43 V CB 1.119 32.911 31.823 -0.051 0.000 0.995 43 V HN 0.330 nan 8.190 nan 0.000 0.424 44 F N 2.716 122.764 119.950 0.162 0.000 2.427 44 F HA 0.582 5.109 4.527 -0.001 0.000 0.348 44 F C 0.256 176.242 175.800 0.310 0.000 1.125 44 F CA -0.525 57.592 58.000 0.196 0.000 0.989 44 F CB 1.696 40.757 39.000 0.103 0.000 1.165 44 F HN 0.466 nan 8.300 nan 0.000 0.442 45 E N 2.947 123.441 120.200 0.490 0.000 2.182 45 E HA 0.395 4.744 4.350 -0.000 0.000 0.258 45 E C -0.548 176.270 176.600 0.363 0.000 0.879 45 E CA -1.134 55.495 56.400 0.381 0.000 0.754 45 E CB 0.904 30.735 29.700 0.218 0.000 1.162 45 E HN 0.464 nan 8.360 nan 0.000 0.419 46 R N 4.334 124.994 120.500 0.266 0.000 2.570 46 R HA 0.138 4.478 4.340 -0.000 0.000 0.277 46 R C -0.540 175.729 176.300 -0.053 0.000 1.039 46 R CA 0.640 56.649 56.100 -0.151 0.000 1.065 46 R CB 0.362 30.570 30.300 -0.154 0.000 0.964 46 R HN 0.546 nan 8.270 nan 0.000 0.428 47 M N 2.785 122.322 119.600 -0.105 0.000 2.472 47 M HA 0.304 4.784 4.480 -0.000 0.000 0.331 47 M C -0.076 176.190 176.300 -0.056 0.000 1.170 47 M CA -0.727 54.560 55.300 -0.022 0.000 1.009 47 M CB 1.880 34.487 32.600 0.012 0.000 1.672 47 M HN 0.530 nan 8.290 nan 0.000 0.453 48 E N 1.296 121.479 120.200 -0.028 0.000 2.344 48 E HA 0.273 4.622 4.350 -0.000 0.000 0.270 48 E C -0.868 175.694 176.600 -0.063 0.000 1.021 48 E CA 0.122 56.488 56.400 -0.057 0.000 0.887 48 E CB 1.067 30.738 29.700 -0.048 0.000 0.997 48 E HN 0.518 nan 8.360 nan 0.000 0.429 49 S N 1.488 117.124 115.700 -0.105 0.000 2.570 49 S HA 0.203 4.673 4.470 -0.000 0.000 0.270 49 S C -0.088 174.425 174.600 -0.145 0.000 1.149 49 S CA -0.704 57.454 58.200 -0.070 0.000 0.837 49 S CB 0.908 64.078 63.200 -0.050 0.000 1.124 49 S HN 0.622 nan 8.310 nan 0.000 0.465 50 H N 1.767 120.808 119.070 -0.048 0.000 2.548 50 H HA 0.247 4.803 4.556 -0.000 0.000 0.265 50 H C 0.233 175.531 175.328 -0.050 0.000 0.969 50 H CA 0.249 56.266 56.048 -0.052 0.000 1.155 50 H CB 0.144 29.864 29.762 -0.070 0.000 1.394 50 H HN 0.307 nan 8.280 nan 0.000 0.570 51 L N 1.731 122.983 121.223 0.049 0.000 2.525 51 L HA -0.082 4.258 4.340 -0.000 0.000 0.278 51 L C 1.301 178.173 176.870 0.003 0.000 1.218 51 L CA 0.360 55.211 54.840 0.019 0.000 0.878 51 L CB 0.689 42.754 42.059 0.010 0.000 1.127 51 L HN 0.041 nan 8.230 nan 0.000 0.492 52 K N 0.740 121.144 120.400 0.006 0.000 2.399 52 K HA 0.070 4.390 4.320 -0.000 0.000 0.196 52 K C 1.592 178.196 176.600 0.007 0.000 1.117 52 K CA 0.847 57.135 56.287 0.002 0.000 0.965 52 K CB 0.563 33.064 32.500 0.002 0.000 0.983 52 K HN 0.767 nan 8.250 nan 0.000 0.531 53 T N -1.692 112.870 114.554 0.013 0.000 3.060 53 T HA 0.222 4.572 4.350 -0.000 0.000 0.249 53 T C 0.682 175.402 174.700 0.032 0.000 1.079 53 T CA -0.173 61.938 62.100 0.019 0.000 1.013 53 T CB 0.244 69.122 68.868 0.016 0.000 0.975 53 T HN -0.231 nan 8.240 nan 0.000 0.518 54 V N 1.171 121.104 119.914 0.032 0.000 2.841 54 V HA 0.434 4.554 4.120 -0.000 0.000 0.310 54 V C -1.023 175.087 176.094 0.028 0.000 1.090 54 V CA -1.175 61.154 62.300 0.048 0.000 0.930 54 V CB 2.480 34.340 31.823 0.062 0.000 1.014 54 V HN 0.331 nan 8.190 nan 0.000 0.425 55 E N 2.350 122.577 120.200 0.044 0.000 2.197 55 E HA 0.698 5.047 4.350 -0.000 0.000 0.281 55 E C -0.396 176.185 176.600 -0.031 0.000 0.995 55 E CA -0.402 55.988 56.400 -0.017 0.000 0.808 55 E CB 1.883 31.605 29.700 0.036 0.000 1.093 55 E HN 0.824 nan 8.360 nan 0.000 0.394 56 A N 3.460 126.190 122.820 -0.150 0.000 2.330 56 A HA 0.597 4.917 4.320 -0.000 0.000 0.327 56 A C -1.481 175.992 177.584 -0.185 0.000 1.155 56 A CA -0.500 51.490 52.037 -0.078 0.000 0.803 56 A CB 0.424 19.362 19.000 -0.103 0.000 1.208 56 A HN 0.558 nan 8.150 nan 0.000 0.477 57 Y N 0.493 120.886 120.300 0.154 0.000 2.446 57 Y HA 0.357 4.907 4.550 -0.001 0.000 0.345 57 Y C 0.056 176.179 175.900 0.371 0.000 0.984 57 Y CA -0.919 57.324 58.100 0.237 0.000 1.058 57 Y CB 1.686 40.297 38.460 0.252 0.000 1.220 57 Y HN 0.676 nan 8.280 nan 0.000 0.455 58 D N 2.185 122.875 120.400 0.483 0.000 2.343 58 D HA 0.275 4.915 4.640 -0.000 0.000 0.255 58 D C -0.892 175.481 176.300 0.121 0.000 1.187 58 D CA 0.282 54.466 54.000 0.306 0.000 0.875 58 D CB 1.091 42.024 40.800 0.221 0.000 1.136 58 D HN 0.270 nan 8.370 nan 0.000 0.469 59 V N 3.514 123.379 119.914 -0.083 0.000 2.547 59 V HA 0.518 4.638 4.120 -0.000 0.000 0.299 59 V C 0.346 176.338 176.094 -0.169 0.000 1.040 59 V CA -0.482 61.709 62.300 -0.182 0.000 0.913 59 V CB 2.086 33.735 31.823 -0.290 0.000 0.992 59 V HN 0.625 nan 8.190 nan 0.000 0.449 60 T N 4.910 119.384 114.554 -0.133 0.000 2.916 60 T HA 0.776 5.125 4.350 -0.000 0.000 0.298 60 T C -0.894 173.821 174.700 0.025 0.000 1.031 60 T CA -0.352 61.694 62.100 -0.089 0.000 0.993 60 T CB 1.441 70.242 68.868 -0.111 0.000 1.045 60 T HN 0.625 nan 8.240 nan 0.000 0.454 61 F N -1.049 118.847 119.950 -0.090 0.000 2.662 61 F HA 0.821 5.348 4.527 -0.001 0.000 0.312 61 F C -0.805 174.974 175.800 -0.035 0.000 1.113 61 F CA -1.232 56.737 58.000 -0.052 0.000 0.951 61 F CB 0.987 39.989 39.000 0.005 0.000 1.344 61 F HN 0.355 nan 8.300 nan 0.000 0.462 62 S N 1.037 116.761 115.700 0.039 0.000 2.452 62 S HA 0.611 5.080 4.470 -0.000 0.000 0.284 62 S C 0.391 174.993 174.600 0.003 0.000 1.171 62 S CA -0.106 58.038 58.200 -0.093 0.000 1.064 62 S CB 0.923 64.105 63.200 -0.030 0.000 0.967 62 S HN 1.092 nan 8.310 nan 0.000 0.484 63 G N 1.326 110.036 108.800 -0.151 0.000 3.387 63 G HA2 0.240 4.200 3.960 -0.000 0.000 0.195 63 G HA3 0.240 4.200 3.960 -0.000 0.000 0.195 63 G C -0.477 174.429 174.900 0.011 0.000 1.853 63 G CA -0.406 44.714 45.100 0.033 0.000 0.879 63 G HN 0.626 nan 8.290 nan 0.000 0.651 64 Y N 2.010 122.251 120.300 -0.099 0.000 2.544 64 Y HA 0.255 4.805 4.550 -0.000 0.000 0.330 64 Y C 1.266 176.989 175.900 -0.295 0.000 1.136 64 Y CA 0.206 58.229 58.100 -0.127 0.000 1.417 64 Y CB 0.160 38.566 38.460 -0.090 0.000 1.229 64 Y HN 0.493 nan 8.280 nan 0.000 0.532 65 R N 4.251 124.254 120.500 -0.827 0.000 3.301 65 R HA -0.243 4.097 4.340 -0.000 0.000 0.249 65 R C 1.031 176.442 176.300 -1.482 0.000 0.964 65 R CA 0.825 56.230 56.100 -1.159 0.000 0.653 65 R CB -2.114 27.620 30.300 -0.943 0.000 1.043 65 R HN 1.307 nan 8.270 nan 0.000 0.454 66 G N -0.483 107.649 108.800 -1.112 0.000 2.162 66 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 66 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 66 G C 0.095 174.690 174.900 -0.508 0.000 0.976 66 G CA 0.642 45.286 45.100 -0.759 0.000 0.655 66 G HN 0.526 nan 8.290 nan 0.000 0.533 67 Q N 0.263 119.751 119.800 -0.520 0.000 2.314 67 Q HA 0.466 4.806 4.340 -0.000 0.000 0.258 67 Q C 0.393 176.167 176.000 -0.376 0.000 0.954 67 Q CA -0.336 55.126 55.803 -0.568 0.000 0.890 67 Q CB 0.655 29.018 28.738 -0.626 0.000 1.210 67 Q HN 0.175 nan 8.270 nan 0.000 0.410 68 R N 2.527 122.841 120.500 -0.310 0.000 2.216 68 R HA 0.337 4.677 4.340 -0.000 0.000 0.332 68 R C -0.452 175.702 176.300 -0.243 0.000 1.056 68 R CA -0.318 55.632 56.100 -0.250 0.000 0.901 68 R CB 0.310 30.516 30.300 -0.157 0.000 1.039 68 R HN 0.519 nan 8.270 nan 0.000 0.456 69 I N 3.371 123.640 120.570 -0.502 0.000 2.441 69 I HA 0.305 4.475 4.170 -0.000 0.000 0.295 69 I C 0.653 176.509 176.117 -0.435 0.000 0.994 69 I CA -1.027 59.956 61.300 -0.528 0.000 1.144 69 I CB 1.311 38.779 38.000 -0.886 0.000 1.314 69 I HN 0.150 nan 8.210 nan 0.000 0.445 70 K N 3.422 123.655 120.400 -0.279 0.000 2.090 70 K HA 0.794 5.114 4.320 -0.000 0.000 0.250 70 K C 0.311 176.750 176.600 -0.267 0.000 1.004 70 K CA -0.436 55.678 56.287 -0.288 0.000 0.919 70 K CB 1.668 33.956 32.500 -0.352 0.000 1.045 70 K HN 0.924 nan 8.250 nan 0.000 0.471 71 G N -0.292 108.242 108.800 -0.444 0.000 2.548 71 G HA2 0.526 4.486 3.960 -0.000 0.000 0.301 71 G HA3 0.526 4.486 3.960 -0.000 0.000 0.301 71 G C -1.980 172.477 174.900 -0.737 0.000 1.349 71 G CA -0.909 43.842 45.100 -0.582 0.000 0.792 71 G HN 0.473 nan 8.290 nan 0.000 0.481 72 W N -0.816 120.253 121.300 -0.385 0.000 2.761 72 W HA 0.698 5.358 4.660 -0.001 0.000 0.340 72 W C -0.708 175.611 176.519 -0.333 0.000 1.072 72 W CA -0.934 56.264 57.345 -0.246 0.000 1.215 72 W CB 2.556 31.927 29.460 -0.149 0.000 1.420 72 W HN 0.441 nan 8.180 nan 0.000 0.519 73 L N 3.534 124.857 121.223 0.167 0.000 2.376 73 L HA 0.595 4.934 4.340 -0.000 0.000 0.275 73 L C -1.390 175.570 176.870 0.152 0.000 0.987 73 L CA -0.470 54.404 54.840 0.056 0.000 0.828 73 L CB 0.912 42.951 42.059 -0.034 0.000 1.249 73 L HN 0.352 nan 8.230 nan 0.000 0.409 74 L N 6.109 127.395 121.223 0.105 0.000 2.298 74 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 74 L C -0.861 176.073 176.870 0.107 0.000 1.013 74 L CA -0.774 54.143 54.840 0.129 0.000 0.824 74 L CB 1.774 43.925 42.059 0.154 0.000 1.221 74 L HN 0.292 nan 8.230 nan 0.000 0.418 75 V N 4.776 124.764 119.914 0.124 0.000 2.347 75 V HA 0.370 4.490 4.120 -0.000 0.000 0.280 75 V C -2.020 174.148 176.094 0.123 0.000 1.021 75 V CA -1.781 60.592 62.300 0.121 0.000 0.847 75 V CB 1.329 33.260 31.823 0.180 0.000 0.990 75 V HN 0.549 nan 8.190 nan 0.000 0.444 76 P HA 0.188 nan 4.420 nan 0.000 0.275 76 P C -0.636 176.712 177.300 0.080 0.000 1.227 76 P CA -0.450 62.706 63.100 0.093 0.000 0.781 76 P CB 0.788 32.546 31.700 0.096 0.000 0.906 77 K N 3.560 123.997 120.400 0.063 0.000 2.167 77 K HA 0.305 4.624 4.320 -0.000 0.000 0.275 77 K C -0.104 176.521 176.600 0.042 0.000 1.103 77 K CA 0.020 56.339 56.287 0.054 0.000 0.963 77 K CB -0.368 32.157 32.500 0.041 0.000 1.243 77 K HN 0.459 nan 8.250 nan 0.000 0.407 78 L N 1.344 122.592 121.223 0.042 0.000 2.388 78 L HA 0.224 4.563 4.340 -0.000 0.000 0.264 78 L C 1.335 178.218 176.870 0.022 0.000 0.998 78 L CA -0.797 54.060 54.840 0.028 0.000 0.817 78 L CB 2.004 44.078 42.059 0.025 0.000 1.338 78 L HN 0.482 nan 8.230 nan 0.000 0.414 79 E N 0.442 120.650 120.200 0.013 0.000 2.086 79 E HA -0.209 4.141 4.350 -0.000 0.000 0.200 79 E C 0.283 176.884 176.600 0.002 0.000 1.012 79 E CA 1.210 57.614 56.400 0.007 0.000 0.812 79 E CB 0.096 29.797 29.700 0.002 0.000 0.743 79 E HN 0.519 nan 8.360 nan 0.000 0.453 80 E N 0.768 120.966 120.200 -0.003 0.000 2.608 80 E HA -0.119 4.231 4.350 -0.000 0.000 0.259 80 E C 0.469 177.062 176.600 -0.012 0.000 0.951 80 E CA 0.027 56.419 56.400 -0.014 0.000 0.945 80 E CB 0.692 30.377 29.700 -0.025 0.000 0.916 80 E HN 0.025 nan 8.360 nan 0.000 0.477 81 E N 3.379 123.566 120.200 -0.021 0.000 2.230 81 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 81 E C -0.182 176.398 176.600 -0.033 0.000 0.987 81 E CA 0.808 57.193 56.400 -0.025 0.000 0.841 81 E CB 0.309 29.990 29.700 -0.032 0.000 0.783 81 E HN 0.300 nan 8.360 nan 0.000 0.481 82 K N 0.147 120.522 120.400 -0.041 0.000 2.426 82 K HA 0.519 4.839 4.320 -0.000 0.000 0.254 82 K C -0.769 175.793 176.600 -0.063 0.000 0.936 82 K CA -0.304 55.952 56.287 -0.052 0.000 0.801 82 K CB 2.127 34.587 32.500 -0.068 0.000 1.139 82 K HN 0.072 nan 8.250 nan 0.000 0.424 83 L N 3.872 125.063 121.223 -0.053 0.000 2.333 83 L HA 0.543 4.883 4.340 -0.000 0.000 0.269 83 L C -2.152 174.644 176.870 -0.124 0.000 1.010 83 L CA -2.190 52.600 54.840 -0.083 0.000 0.818 83 L CB 2.179 44.221 42.059 -0.027 0.000 1.306 83 L HN 0.361 nan 8.230 nan 0.000 0.430 84 P HA 0.077 nan 4.420 nan 0.000 0.274 84 P C -1.197 176.087 177.300 -0.026 0.000 1.237 84 P CA -0.460 62.493 63.100 -0.246 0.000 0.793 84 P CB 1.391 32.783 31.700 -0.514 0.000 0.977 85 C N 2.091 121.440 119.300 0.082 0.000 2.547 85 C HA 0.538 4.998 4.460 -0.000 0.000 0.313 85 C C -0.739 174.294 174.990 0.071 0.000 1.191 85 C CA -0.365 58.717 59.018 0.107 0.000 1.474 85 C CB 0.809 28.561 27.740 0.020 0.000 2.081 85 C HN 0.346 nan 8.230 nan 0.000 0.476 86 V N 6.468 126.366 119.914 -0.027 0.000 2.370 86 V HA 0.398 4.518 4.120 -0.000 0.000 0.283 86 V C -0.075 175.917 176.094 -0.170 0.000 1.023 86 V CA -0.381 61.761 62.300 -0.264 0.000 0.857 86 V CB 1.612 32.958 31.823 -0.795 0.000 0.985 86 V HN 0.728 nan 8.190 nan 0.000 0.443 87 V N 5.036 124.821 119.914 -0.216 0.000 2.368 87 V HA 0.330 4.450 4.120 -0.000 0.000 0.266 87 V C 0.035 175.831 176.094 -0.496 0.000 1.045 87 V CA -0.411 61.718 62.300 -0.285 0.000 0.899 87 V CB 1.161 32.767 31.823 -0.362 0.000 1.006 87 V HN 0.934 nan 8.190 nan 0.000 0.470 88 Q N 4.601 124.157 119.800 -0.406 0.000 2.314 88 Q HA 0.479 4.819 4.340 -0.000 0.000 0.259 88 Q C -1.459 174.287 176.000 -0.423 0.000 0.951 88 Q CA -0.245 55.355 55.803 -0.339 0.000 0.909 88 Q CB 1.036 29.677 28.738 -0.161 0.000 1.236 88 Q HN 0.626 nan 8.270 nan 0.000 0.444 89 Y N 2.894 123.228 120.300 0.057 0.000 2.453 89 Y HA 0.554 5.104 4.550 -0.001 0.000 0.326 89 Y C 0.058 176.059 175.900 0.168 0.000 1.186 89 Y CA -0.965 57.192 58.100 0.095 0.000 1.200 89 Y CB 1.058 39.586 38.460 0.114 0.000 1.247 89 Y HN 0.474 nan 8.280 nan 0.000 0.482 90 I N 1.068 121.859 120.570 0.369 0.000 2.562 90 I HA 0.539 4.709 4.170 -0.000 0.000 0.301 90 I C 0.716 177.099 176.117 0.444 0.000 1.003 90 I CA -1.001 60.549 61.300 0.416 0.000 1.127 90 I CB 1.745 39.940 38.000 0.326 0.000 1.304 90 I HN 0.758 nan 8.210 nan 0.000 0.446 91 G N 2.508 111.654 108.800 0.576 0.000 2.599 91 G HA2 0.138 4.098 3.960 -0.000 0.000 0.264 91 G HA3 0.138 4.098 3.960 -0.000 0.000 0.264 91 G C -0.888 174.362 174.900 0.583 0.000 1.200 91 G CA -0.182 45.246 45.100 0.548 0.000 0.896 91 G HN 0.515 nan 8.290 nan 0.000 0.536 92 Y N 0.587 121.098 120.300 0.353 0.000 2.811 92 Y HA -0.063 4.486 4.550 -0.000 0.000 0.334 92 Y C 1.421 177.541 175.900 0.366 0.000 1.247 92 Y CA 1.433 59.700 58.100 0.278 0.000 1.526 92 Y CB 0.370 38.912 38.460 0.136 0.000 1.284 92 Y HN 0.695 nan 8.280 nan 0.000 0.586 93 N N 1.376 119.975 118.700 -0.168 0.000 2.828 93 N HA -0.175 4.564 4.740 -0.000 0.000 0.248 93 N C -0.197 175.185 175.510 -0.213 0.000 1.044 93 N CA 1.146 54.144 53.050 -0.087 0.000 0.851 93 N CB -1.277 37.343 38.487 0.222 0.000 1.136 93 N HN 0.843 nan 8.380 nan 0.000 0.572 94 G N -1.772 106.860 108.800 -0.279 0.000 2.521 94 G HA2 0.774 4.734 3.960 -0.000 0.000 0.323 94 G HA3 0.774 4.734 3.960 -0.000 0.000 0.323 94 G C 0.358 175.026 174.900 -0.386 0.000 1.211 94 G CA 0.142 44.784 45.100 -0.764 0.000 0.979 94 G HN 0.382 nan 8.290 nan 0.000 0.490 95 G N -1.530 107.049 108.800 -0.367 0.000 2.749 95 G HA2 0.458 4.418 3.960 -0.000 0.000 0.300 95 G HA3 0.458 4.418 3.960 -0.000 0.000 0.300 95 G C 0.692 175.577 174.900 -0.025 0.000 1.352 95 G CA -0.157 44.836 45.100 -0.178 0.000 0.789 95 G HN 0.740 nan 8.290 nan 0.000 0.509 96 R N -0.558 119.930 120.500 -0.021 0.000 2.285 96 R HA 0.304 4.643 4.340 -0.000 0.000 0.213 96 R C 1.480 178.089 176.300 0.515 0.000 1.068 96 R CA 1.120 57.305 56.100 0.142 0.000 1.004 96 R CB -0.634 29.517 30.300 -0.249 0.000 0.873 96 R HN 1.608 nan 8.270 nan 0.000 0.467 97 G N 0.894 109.799 108.800 0.175 0.000 2.614 97 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.303 97 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.303 97 G C -0.328 174.591 174.900 0.031 0.000 1.270 97 G CA 0.520 45.610 45.100 -0.017 0.000 0.988 97 G HN 0.255 nan 8.290 nan 0.000 0.551 98 F N 1.321 121.326 119.950 0.092 0.000 2.483 98 F HA 0.559 5.086 4.527 -0.001 0.000 0.329 98 F C -0.941 174.570 175.800 -0.482 0.000 1.064 98 F CA -1.601 56.258 58.000 -0.235 0.000 0.986 98 F CB 1.597 40.264 39.000 -0.554 0.000 1.218 98 F HN 0.127 nan 8.300 nan 0.000 0.484 99 P HA -0.209 nan 4.420 nan 0.000 0.216 99 P C 1.322 178.582 177.300 -0.067 0.000 1.150 99 P CA 1.784 64.532 63.100 -0.588 0.000 0.843 99 P CB -0.306 31.022 31.700 -0.620 0.000 0.787 100 H N -1.991 117.062 119.070 -0.028 0.000 2.563 100 H HA 0.056 4.612 4.556 -0.001 0.000 0.272 100 H C 0.492 175.805 175.328 -0.024 0.000 1.005 100 H CA 0.524 56.566 56.048 -0.010 0.000 1.171 100 H CB -0.589 29.140 29.762 -0.054 0.000 1.351 100 H HN 0.132 nan 8.280 nan 0.000 0.602 101 D N 0.330 120.583 120.400 -0.245 0.000 2.349 101 D HA -0.047 4.592 4.640 -0.000 0.000 0.224 101 D C -0.236 175.640 176.300 -0.706 0.000 1.029 101 D CA 0.393 54.099 54.000 -0.490 0.000 0.879 101 D CB -0.104 40.271 40.800 -0.708 0.000 0.906 101 D HN 0.612 nan 8.370 nan 0.000 0.528 102 W N 0.545 121.909 121.300 0.107 0.000 1.232 102 W HA 0.333 4.993 4.660 -0.001 0.000 0.294 102 W C 0.934 177.554 176.519 0.168 0.000 0.854 102 W CA -0.358 57.082 57.345 0.159 0.000 2.354 102 W CB -0.329 29.233 29.460 0.169 0.000 1.496 102 W HN -0.210 nan 8.180 nan 0.000 0.511 103 L N 0.223 121.600 121.223 0.256 0.000 2.558 103 L HA 0.042 4.382 4.340 -0.000 0.000 0.225 103 L C 2.215 179.181 176.870 0.160 0.000 1.128 103 L CA 0.422 55.376 54.840 0.191 0.000 0.868 103 L CB -0.336 41.792 42.059 0.115 0.000 1.006 103 L HN 0.184 nan 8.230 nan 0.000 0.454 104 F N 0.472 120.447 119.950 0.041 0.000 2.026 104 F HA -0.249 4.278 4.527 -0.000 0.000 0.296 104 F C 2.000 177.714 175.800 -0.143 0.000 1.133 104 F CA 1.894 59.813 58.000 -0.134 0.000 1.188 104 F CB -0.307 38.505 39.000 -0.313 0.000 0.968 104 F HN -0.023 nan 8.300 nan 0.000 0.476 105 W N 0.447 121.907 121.300 0.267 0.000 2.381 105 W HA -0.063 4.597 4.660 -0.001 0.000 0.301 105 W C -0.457 176.138 176.519 0.127 0.000 1.205 105 W CA 0.920 58.346 57.345 0.136 0.000 1.285 105 W CB -2.029 27.537 29.460 0.176 0.000 1.133 105 W HN 0.063 nan 8.180 nan 0.000 0.521 106 P HA -0.210 nan 4.420 nan 0.000 0.215 106 P C 1.547 178.923 177.300 0.126 0.000 1.157 106 P CA 2.521 65.758 63.100 0.230 0.000 0.874 106 P CB -0.201 31.611 31.700 0.186 0.000 0.790 107 S N -1.450 114.264 115.700 0.023 0.000 2.419 107 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 107 S C 1.544 176.093 174.600 -0.084 0.000 1.016 107 S CA 1.050 59.213 58.200 -0.061 0.000 0.974 107 S CB -0.649 62.466 63.200 -0.141 0.000 0.786 107 S HN 0.109 nan 8.310 nan 0.000 0.492 108 M N 0.240 119.789 119.600 -0.086 0.000 2.563 108 M HA 0.222 4.702 4.480 -0.000 0.000 0.231 108 M C 1.477 177.956 176.300 0.298 0.000 1.136 108 M CA 0.321 55.643 55.300 0.037 0.000 1.026 108 M CB -0.918 31.638 32.600 -0.074 0.000 1.597 108 M HN 0.440 nan 8.290 nan 0.000 0.495 109 G N 0.501 109.441 108.800 0.233 0.000 2.132 109 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.234 109 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.234 109 G C -0.527 174.457 174.900 0.140 0.000 0.989 109 G CA -0.266 44.925 45.100 0.151 0.000 0.676 109 G HN 0.443 nan 8.290 nan 0.000 0.522 110 Y N -0.088 120.322 120.300 0.184 0.000 2.377 110 Y HA 0.643 5.193 4.550 -0.000 0.000 0.339 110 Y C 1.274 177.262 175.900 0.147 0.000 1.011 110 Y CA -1.398 56.806 58.100 0.174 0.000 1.093 110 Y CB 0.987 39.593 38.460 0.245 0.000 1.201 110 Y HN 0.153 nan 8.280 nan 0.000 0.455 111 I N 2.681 123.383 120.570 0.219 0.000 2.752 111 I HA -0.040 4.130 4.170 -0.000 0.000 0.287 111 I C -0.024 176.196 176.117 0.173 0.000 1.188 111 I CA 0.302 61.687 61.300 0.142 0.000 1.427 111 I CB 0.307 38.334 38.000 0.045 0.000 1.365 111 I HN 0.544 nan 8.210 nan 0.000 0.585 112 C N 7.553 126.944 119.300 0.152 0.000 2.364 112 C HA 0.439 4.899 4.460 -0.000 0.000 0.324 112 C C -0.418 174.635 174.990 0.104 0.000 1.234 112 C CA -0.694 58.416 59.018 0.152 0.000 1.417 112 C CB 0.225 28.116 27.740 0.252 0.000 2.101 112 C HN 0.627 nan 8.230 nan 0.000 0.466 113 F N 6.637 126.540 119.950 -0.079 0.000 2.334 113 F HA 0.580 5.107 4.527 -0.001 0.000 0.367 113 F C -0.162 175.518 175.800 -0.201 0.000 1.115 113 F CA -0.377 57.558 58.000 -0.108 0.000 1.116 113 F CB 1.045 39.966 39.000 -0.131 0.000 1.230 113 F HN 0.398 nan 8.300 nan 0.000 0.484 114 V N 8.057 127.758 119.914 -0.356 0.000 2.385 114 V HA 0.190 4.310 4.120 -0.000 0.000 0.269 114 V C 0.336 176.191 176.094 -0.397 0.000 1.043 114 V CA -0.532 61.483 62.300 -0.475 0.000 0.906 114 V CB 1.126 32.487 31.823 -0.770 0.000 0.995 114 V HN 0.781 nan 8.190 nan 0.000 0.467 115 M N 4.254 123.776 119.600 -0.129 0.000 2.084 115 M HA 0.318 4.798 4.480 -0.000 0.000 0.351 115 M C -0.119 176.183 176.300 0.003 0.000 1.240 115 M CA -0.464 54.892 55.300 0.093 0.000 1.083 115 M CB 0.701 33.543 32.600 0.403 0.000 1.593 115 M HN 0.648 nan 8.290 nan 0.000 0.463 116 D N 3.224 123.581 120.400 -0.073 0.000 2.414 116 D HA 0.091 4.731 4.640 -0.000 0.000 0.242 116 D C -0.705 175.575 176.300 -0.033 0.000 1.129 116 D CA 0.570 54.506 54.000 -0.108 0.000 0.885 116 D CB 0.991 41.666 40.800 -0.207 0.000 1.198 116 D HN 0.530 nan 8.370 nan 0.000 0.437 117 T N 3.776 118.295 114.554 -0.058 0.000 2.738 117 T HA 0.234 4.584 4.350 -0.000 0.000 0.298 117 T C -0.087 174.541 174.700 -0.120 0.000 0.962 117 T CA -0.760 61.306 62.100 -0.056 0.000 0.972 117 T CB 0.253 69.091 68.868 -0.050 0.000 0.928 117 T HN 0.318 nan 8.240 nan 0.000 0.474 118 R N 2.233 122.672 120.500 -0.102 0.000 2.486 118 R HA 0.272 4.612 4.340 -0.000 0.000 0.304 118 R C 1.230 177.484 176.300 -0.077 0.000 0.913 118 R CA 0.688 56.727 56.100 -0.101 0.000 1.124 118 R CB -0.728 29.518 30.300 -0.091 0.000 0.891 118 R HN 0.846 nan 8.270 nan 0.000 0.410 119 G N 1.547 110.279 108.800 -0.112 0.000 2.199 119 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 119 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 119 G C 0.368 175.197 174.900 -0.118 0.000 0.982 119 G CA 0.594 45.664 45.100 -0.050 0.000 0.632 119 G HN 0.683 nan 8.290 nan 0.000 0.529 120 Q N -1.020 118.565 119.800 -0.358 0.000 3.050 120 Q HA 0.478 4.817 4.340 -0.000 0.000 0.256 120 Q C 1.805 177.667 176.000 -0.231 0.000 1.161 120 Q CA -0.046 55.475 55.803 -0.471 0.000 0.329 120 Q CB -0.276 28.010 28.738 -0.753 0.000 5.721 120 Q HN 1.349 nan 8.270 nan 0.000 0.326 121 G N 0.514 109.157 108.800 -0.261 0.000 2.283 121 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 121 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 121 G C 0.195 174.988 174.900 -0.179 0.000 1.029 121 G CA 0.753 45.714 45.100 -0.232 0.000 0.840 121 G HN 0.306 nan 8.290 nan 0.000 0.505 122 S N -1.970 113.648 115.700 -0.137 0.000 2.911 122 S HA 0.417 4.887 4.470 -0.000 0.000 0.261 122 S C 1.747 176.338 174.600 -0.016 0.000 1.021 122 S CA 0.672 58.833 58.200 -0.065 0.000 1.222 122 S CB 0.874 64.059 63.200 -0.026 0.000 1.171 122 S HN 1.000 nan 8.310 nan 0.000 0.669 123 G N 1.280 110.072 108.800 -0.014 0.000 2.763 123 G HA2 0.137 4.096 3.960 -0.000 0.000 0.205 123 G HA3 0.137 4.096 3.960 -0.000 0.000 0.205 123 G C 0.990 176.010 174.900 0.200 0.000 1.137 123 G CA 0.409 45.580 45.100 0.119 0.000 0.839 123 G HN 0.600 nan 8.290 nan 0.000 0.596 124 W N -1.626 119.699 121.300 0.041 0.000 2.413 124 W HA 0.622 5.282 4.660 -0.000 0.000 0.288 124 W C -1.158 175.383 176.519 0.036 0.000 0.958 124 W CA -0.232 57.137 57.345 0.040 0.000 1.333 124 W CB 0.489 29.977 29.460 0.048 0.000 1.002 124 W HN 0.029 nan 8.180 nan 0.000 0.562 125 L N 2.716 123.590 121.223 -0.582 0.000 2.526 125 L HA 0.375 4.715 4.340 -0.000 0.000 0.263 125 L C 0.113 176.750 176.870 -0.389 0.000 0.943 125 L CA -1.092 53.453 54.840 -0.491 0.000 0.859 125 L CB 1.822 43.408 42.059 -0.788 0.000 1.313 125 L HN -0.013 nan 8.230 nan 0.000 0.406 126 K N 2.577 122.830 120.400 -0.245 0.000 2.485 126 K HA 0.487 4.807 4.320 -0.000 0.000 0.277 126 K C -0.336 176.134 176.600 -0.216 0.000 0.990 126 K CA 0.617 56.776 56.287 -0.213 0.000 0.994 126 K CB 0.486 32.854 32.500 -0.220 0.000 0.906 126 K HN 0.814 nan 8.250 nan 0.000 0.488 127 G N 1.707 110.393 108.800 -0.190 0.000 2.605 127 G HA2 0.305 4.264 3.960 -0.000 0.000 0.296 127 G HA3 0.305 4.264 3.960 -0.000 0.000 0.296 127 G C -0.819 173.980 174.900 -0.168 0.000 1.304 127 G CA -0.597 44.393 45.100 -0.184 0.000 0.941 127 G HN 0.713 nan 8.290 nan 0.000 0.475 128 D N -0.347 119.942 120.400 -0.184 0.000 2.520 128 D HA 0.133 4.773 4.640 -0.000 0.000 0.223 128 D C 0.100 176.298 176.300 -0.170 0.000 1.186 128 D CA 0.371 54.269 54.000 -0.171 0.000 0.821 128 D CB 1.254 41.935 40.800 -0.197 0.000 1.072 128 D HN 0.241 nan 8.370 nan 0.000 0.518 129 T N 3.541 117.990 114.554 -0.176 0.000 2.758 129 T HA 0.364 4.713 4.350 -0.000 0.000 0.285 129 T C -2.448 172.139 174.700 -0.190 0.000 0.981 129 T CA -1.283 60.716 62.100 -0.168 0.000 0.965 129 T CB 2.636 71.410 68.868 -0.157 0.000 0.927 129 T HN -0.072 nan 8.240 nan 0.000 0.448 130 P HA 0.313 nan 4.420 nan 0.000 0.276 130 P C -0.569 176.475 177.300 -0.428 0.000 1.252 130 P CA -0.454 62.410 63.100 -0.394 0.000 0.802 130 P CB 0.835 32.153 31.700 -0.637 0.000 1.035 131 D N -0.215 119.992 120.400 -0.322 0.000 2.294 131 D HA 0.300 4.939 4.640 -0.000 0.000 0.250 131 D C -1.205 174.889 176.300 -0.343 0.000 1.058 131 D CA -0.117 53.772 54.000 -0.186 0.000 0.950 131 D CB 0.285 41.097 40.800 0.019 0.000 1.158 131 D HN 0.209 nan 8.370 nan 0.000 0.453 132 Y N 1.253 121.530 120.300 -0.039 0.000 2.445 132 Y HA 0.313 4.863 4.550 -0.001 0.000 0.332 132 Y C -2.002 173.886 175.900 -0.021 0.000 1.037 132 Y CA -1.914 56.169 58.100 -0.029 0.000 1.296 132 Y CB 1.373 39.814 38.460 -0.033 0.000 1.099 132 Y HN 0.173 nan 8.280 nan 0.000 0.496 133 P HA 0.070 nan 4.420 nan 0.000 0.274 133 P C -0.304 177.037 177.300 0.068 0.000 1.237 133 P CA -0.302 62.830 63.100 0.053 0.000 0.793 133 P CB 1.313 33.028 31.700 0.024 0.000 0.977 134 E N 1.389 121.620 120.200 0.053 0.000 1.858 134 E HA 0.165 4.515 4.350 -0.000 0.000 0.278 134 E C 1.411 178.035 176.600 0.040 0.000 1.172 134 E CA 0.482 56.919 56.400 0.061 0.000 1.127 134 E CB -0.983 28.755 29.700 0.063 0.000 1.084 134 E HN 0.761 nan 8.360 nan 0.000 0.455 135 G N 4.719 113.543 108.800 0.040 0.000 2.675 135 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.312 135 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.312 135 G C -1.808 173.104 174.900 0.020 0.000 1.186 135 G CA -0.142 44.975 45.100 0.028 0.000 0.965 135 G HN 0.506 nan 8.290 nan 0.000 0.548 136 P HA 0.534 nan 4.420 nan 0.000 0.281 136 P C -0.390 176.915 177.300 0.008 0.000 1.252 136 P CA -0.234 62.872 63.100 0.011 0.000 0.778 136 P CB 1.464 33.171 31.700 0.011 0.000 0.895 137 V N 3.721 123.636 119.914 0.002 0.000 2.299 137 V HA 0.070 4.189 4.120 -0.000 0.000 0.255 137 V C 0.531 176.627 176.094 0.004 0.000 1.100 137 V CA -0.464 61.833 62.300 -0.005 0.000 0.938 137 V CB -0.339 31.472 31.823 -0.020 0.000 1.139 137 V HN 0.496 nan 8.190 nan 0.000 0.490 138 D N 5.630 126.038 120.400 0.012 0.000 2.406 138 D HA 0.113 4.752 4.640 -0.000 0.000 0.234 138 D C -2.028 174.304 176.300 0.054 0.000 1.196 138 D CA -0.771 53.247 54.000 0.029 0.000 0.881 138 D CB 0.276 41.094 40.800 0.031 0.000 1.205 138 D HN 0.309 nan 8.370 nan 0.000 0.453 139 P HA -0.005 nan 4.420 nan 0.000 0.263 139 P C -0.674 176.770 177.300 0.241 0.000 1.175 139 P CA 0.534 63.710 63.100 0.127 0.000 0.761 139 P CB 0.211 31.992 31.700 0.135 0.000 0.794 140 Q N 1.478 121.427 119.800 0.248 0.000 2.482 140 Q HA 0.424 4.763 4.340 -0.000 0.000 0.286 140 Q C -1.572 174.619 176.000 0.319 0.000 1.007 140 Q CA -1.106 54.908 55.803 0.352 0.000 0.801 140 Q CB 0.809 29.626 28.738 0.132 0.000 1.455 140 Q HN 0.277 nan 8.270 nan 0.000 0.398 141 Y N 1.853 122.344 120.300 0.318 0.000 2.346 141 Y HA 0.327 4.877 4.550 -0.000 0.000 0.330 141 Y C -2.128 173.819 175.900 0.077 0.000 1.178 141 Y CA -1.612 56.606 58.100 0.197 0.000 1.331 141 Y CB 0.996 39.609 38.460 0.255 0.000 1.253 141 Y HN 0.528 nan 8.280 nan 0.000 0.529 142 P HA 0.098 nan 4.420 nan 0.000 0.257 142 P C -0.028 177.228 177.300 -0.074 0.000 1.153 142 P CA 1.842 64.767 63.100 -0.293 0.000 0.762 142 P CB -0.075 31.366 31.700 -0.432 0.000 0.743 143 G N 2.176 110.825 108.800 -0.253 0.000 2.318 143 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.367 143 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.367 143 G C -0.211 174.277 174.900 -0.685 0.000 1.260 143 G CA -0.680 44.218 45.100 -0.337 0.000 1.055 143 G HN 0.269 nan 8.290 nan 0.000 0.484 144 F N 0.062 119.997 119.950 -0.025 0.000 2.717 144 F HA 0.319 4.846 4.527 -0.001 0.000 0.297 144 F C 2.792 178.503 175.800 -0.148 0.000 1.113 144 F CA 0.316 58.072 58.000 -0.407 0.000 1.319 144 F CB 0.061 38.517 39.000 -0.907 0.000 1.097 144 F HN 0.186 nan 8.300 nan 0.000 0.595 145 M N 0.069 119.861 119.600 0.320 0.000 2.229 145 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 145 M C 1.894 178.348 176.300 0.256 0.000 1.063 145 M CA 1.717 57.253 55.300 0.393 0.000 1.114 145 M CB -1.698 31.128 32.600 0.377 0.000 1.387 145 M HN 0.235 nan 8.290 nan 0.000 0.420 146 T N -3.198 111.406 114.554 0.083 0.000 3.129 146 T HA 0.199 4.548 4.350 -0.000 0.000 0.267 146 T C 0.725 175.367 174.700 -0.096 0.000 1.018 146 T CA -0.445 61.581 62.100 -0.122 0.000 0.903 146 T CB 0.056 68.723 68.868 -0.334 0.000 1.067 146 T HN 0.232 nan 8.240 nan 0.000 0.549 147 R N 1.401 121.867 120.500 -0.058 0.000 2.345 147 R HA 0.412 4.751 4.340 -0.000 0.000 0.331 147 R C 1.259 177.550 176.300 -0.014 0.000 1.067 147 R CA 1.091 57.138 56.100 -0.088 0.000 0.962 147 R CB -0.821 29.367 30.300 -0.186 0.000 0.987 147 R HN 0.523 nan 8.270 nan 0.000 0.451 148 G N 4.277 113.079 108.800 0.004 0.000 2.143 148 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.249 148 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.249 148 G C 0.510 175.449 174.900 0.066 0.000 0.981 148 G CA 0.212 45.334 45.100 0.037 0.000 0.665 148 G HN 0.715 nan 8.290 nan 0.000 0.528 149 I N 0.148 120.706 120.570 -0.019 0.000 3.010 149 I HA 0.063 4.232 4.170 -0.000 0.000 0.271 149 I C 2.158 178.106 176.117 -0.282 0.000 1.293 149 I CA 0.880 62.023 61.300 -0.263 0.000 1.452 149 I CB 0.012 37.712 38.000 -0.499 0.000 1.082 149 I HN 0.369 nan 8.210 nan 0.000 0.484 150 L N -0.189 120.940 121.223 -0.155 0.000 2.599 150 L HA 0.124 4.464 4.340 -0.000 0.000 0.230 150 L C -0.146 176.676 176.870 -0.079 0.000 1.141 150 L CA 0.171 54.952 54.840 -0.098 0.000 0.877 150 L CB -0.281 41.756 42.059 -0.038 0.000 1.009 150 L HN 0.210 nan 8.230 nan 0.000 0.447 151 D N -1.137 119.210 120.400 -0.089 0.000 2.931 151 D HA 0.168 4.808 4.640 -0.000 0.000 0.215 151 D C -2.147 174.097 176.300 -0.093 0.000 1.297 151 D CA -1.514 52.436 54.000 -0.084 0.000 0.892 151 D CB 2.181 42.957 40.800 -0.040 0.000 1.642 151 D HN -0.340 nan 8.370 nan 0.000 0.560 152 P HA -0.090 nan 4.420 nan 0.000 0.219 152 P C 1.104 178.458 177.300 0.089 0.000 1.146 152 P CA 0.749 63.742 63.100 -0.177 0.000 0.808 152 P CB 0.410 31.484 31.700 -1.043 0.000 0.779 153 R N -0.270 120.272 120.500 0.070 0.000 2.148 153 R HA -0.030 4.309 4.340 -0.000 0.000 0.227 153 R C 2.012 178.383 176.300 0.119 0.000 1.103 153 R CA 1.883 58.094 56.100 0.186 0.000 0.983 153 R CB -0.803 29.569 30.300 0.120 0.000 0.874 153 R HN 0.345 nan 8.270 nan 0.000 0.451 154 T N -3.541 111.054 114.554 0.069 0.000 3.040 154 T HA 0.022 4.372 4.350 -0.000 0.000 0.250 154 T C 0.302 175.014 174.700 0.019 0.000 1.058 154 T CA -0.358 61.762 62.100 0.033 0.000 0.988 154 T CB -0.100 68.782 68.868 0.023 0.000 0.993 154 T HN 0.016 nan 8.240 nan 0.000 0.519 155 Y N 2.285 122.500 120.300 -0.141 0.000 2.511 155 Y HA 0.222 4.772 4.550 -0.000 0.000 0.332 155 Y C 1.331 177.052 175.900 -0.298 0.000 1.177 155 Y CA -2.128 55.812 58.100 -0.267 0.000 1.422 155 Y CB 0.300 38.457 38.460 -0.504 0.000 1.271 155 Y HN 0.207 nan 8.280 nan 0.000 0.550 156 Y N 4.824 124.592 120.300 -0.886 0.000 2.102 156 Y HA -0.379 4.171 4.550 -0.001 0.000 0.280 156 Y C 1.212 176.592 175.900 -0.867 0.000 1.178 156 Y CA 2.307 59.913 58.100 -0.822 0.000 1.146 156 Y CB -0.558 37.410 38.460 -0.820 0.000 0.968 156 Y HN 0.747 nan 8.280 nan 0.000 0.504 157 Y N 0.008 119.626 120.300 -1.138 0.000 2.561 157 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 157 Y C 2.632 178.140 175.900 -0.654 0.000 1.141 157 Y CA 1.050 58.548 58.100 -1.005 0.000 1.303 157 Y CB -0.452 37.441 38.460 -0.944 0.000 1.015 157 Y HN 0.100 nan 8.280 nan 0.000 0.547 158 R N 0.727 121.150 120.500 -0.128 0.000 2.083 158 R HA -0.186 4.153 4.340 -0.000 0.000 0.237 158 R C 2.069 178.365 176.300 -0.007 0.000 1.137 158 R CA 1.736 58.041 56.100 0.340 0.000 0.951 158 R CB -0.019 30.427 30.300 0.243 0.000 0.851 158 R HN 0.294 nan 8.270 nan 0.000 0.434 159 R N -0.367 119.845 120.500 -0.480 0.000 2.073 159 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 159 R C 2.342 178.484 176.300 -0.264 0.000 1.120 159 R CA 1.339 57.068 56.100 -0.618 0.000 0.967 159 R CB -0.318 29.494 30.300 -0.815 0.000 0.862 159 R HN 0.100 nan 8.270 nan 0.000 0.436 160 V N 1.013 120.685 119.914 -0.404 0.000 2.295 160 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 160 V C 2.129 178.329 176.094 0.178 0.000 1.049 160 V CA 1.694 63.880 62.300 -0.190 0.000 1.024 160 V CB -0.542 31.108 31.823 -0.289 0.000 0.648 160 V HN 0.124 nan 8.190 nan 0.000 0.447 161 F N 0.906 120.931 119.950 0.126 0.000 2.186 161 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 161 F C 2.615 178.481 175.800 0.110 0.000 1.090 161 F CA 1.511 59.570 58.000 0.098 0.000 1.307 161 F CB -1.859 37.248 39.000 0.179 0.000 1.019 161 F HN 0.160 nan 8.300 nan 0.000 0.489 162 T N -0.412 114.395 114.554 0.422 0.000 2.777 162 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 162 T C 1.464 176.325 174.700 0.267 0.000 1.040 162 T CA 1.494 63.806 62.100 0.352 0.000 1.141 162 T CB -0.353 68.781 68.868 0.443 0.000 0.868 162 T HN 0.078 nan 8.240 nan 0.000 0.444 163 D N 1.681 122.227 120.400 0.244 0.000 2.149 163 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 163 D C 2.269 178.783 176.300 0.356 0.000 1.001 163 D CA 1.448 55.623 54.000 0.290 0.000 0.849 163 D CB -0.479 40.443 40.800 0.203 0.000 0.939 163 D HN 0.444 nan 8.370 nan 0.000 0.449 164 A N 0.277 123.231 122.820 0.224 0.000 1.929 164 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 164 A C 2.504 180.149 177.584 0.101 0.000 1.176 164 A CA 0.896 53.017 52.037 0.141 0.000 0.628 164 A CB -0.532 18.317 19.000 -0.251 0.000 0.816 164 A HN 0.149 nan 8.150 nan 0.000 0.444 165 V N 0.409 120.358 119.914 0.057 0.000 2.358 165 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 165 V C 2.637 178.742 176.094 0.018 0.000 1.047 165 V CA 1.887 64.200 62.300 0.022 0.000 1.035 165 V CB -0.761 31.077 31.823 0.026 0.000 0.658 165 V HN 0.461 nan 8.190 nan 0.000 0.452 166 R N 0.325 120.877 120.500 0.085 0.000 2.148 166 R HA 0.006 4.346 4.340 -0.000 0.000 0.227 166 R C 2.350 178.520 176.300 -0.216 0.000 1.103 166 R CA 1.323 57.462 56.100 0.065 0.000 0.983 166 R CB -0.930 29.535 30.300 0.277 0.000 0.874 166 R HN 0.534 nan 8.270 nan 0.000 0.451 167 A N 0.898 123.521 122.820 -0.329 0.000 1.933 167 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 167 A C 2.393 179.456 177.584 -0.869 0.000 1.175 167 A CA 1.423 52.930 52.037 -0.883 0.000 0.628 167 A CB -0.401 18.412 19.000 -0.312 0.000 0.814 167 A HN 0.101 nan 8.150 nan 0.000 0.444 168 V N 0.186 119.846 119.914 -0.422 0.000 2.427 168 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 168 V C 2.428 178.341 176.094 -0.302 0.000 1.051 168 V CA 1.867 63.962 62.300 -0.343 0.000 1.048 168 V CB -0.761 30.971 31.823 -0.152 0.000 0.666 168 V HN 0.493 nan 8.190 nan 0.000 0.456 169 E N 0.835 120.894 120.200 -0.234 0.000 2.077 169 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 169 E C 2.414 178.918 176.600 -0.160 0.000 0.989 169 E CA 1.557 57.870 56.400 -0.145 0.000 0.800 169 E CB -0.550 29.106 29.700 -0.073 0.000 0.746 169 E HN 0.573 nan 8.360 nan 0.000 0.452 170 A N 1.729 124.364 122.820 -0.308 0.000 1.877 170 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 170 A C 2.468 180.043 177.584 -0.015 0.000 1.186 170 A CA 2.274 54.196 52.037 -0.192 0.000 0.620 170 A CB -0.707 18.035 19.000 -0.429 0.000 0.822 170 A HN 0.276 nan 8.150 nan 0.000 0.443 171 A N -0.053 122.491 122.820 -0.459 0.000 1.865 171 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 171 A C 2.523 180.086 177.584 -0.035 0.000 1.191 171 A CA 2.382 54.280 52.037 -0.231 0.000 0.623 171 A CB -1.184 17.521 19.000 -0.492 0.000 0.826 171 A HN 1.214 nan 8.150 nan 0.000 0.444 172 A N 0.086 122.852 122.820 -0.091 0.000 2.024 172 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 172 A C 2.411 179.998 177.584 0.004 0.000 1.164 172 A CA 2.288 54.300 52.037 -0.042 0.000 0.643 172 A CB -0.873 18.090 19.000 -0.061 0.000 0.806 172 A HN 1.108 nan 8.150 nan 0.000 0.451 173 S N -1.685 114.053 115.700 0.063 0.000 2.522 173 S HA 0.064 4.533 4.470 -0.000 0.000 0.227 173 S C 0.451 175.080 174.600 0.047 0.000 0.986 173 S CA -0.218 58.038 58.200 0.093 0.000 0.929 173 S CB -0.521 62.792 63.200 0.188 0.000 0.769 173 S HN 0.343 nan 8.310 nan 0.000 0.529 174 F N 3.692 123.528 119.950 -0.190 0.000 2.504 174 F HA 0.386 4.913 4.527 -0.000 0.000 0.369 174 F C -1.688 173.954 175.800 -0.263 0.000 1.082 174 F CA -2.354 55.373 58.000 -0.454 0.000 1.216 174 F CB 1.023 39.598 39.000 -0.708 0.000 1.108 174 F HN -0.018 nan 8.300 nan 0.000 0.554 175 P HA -0.214 nan 4.420 nan 0.000 0.215 175 P C 0.687 177.792 177.300 -0.326 0.000 1.153 175 P CA 1.742 64.548 63.100 -0.489 0.000 0.853 175 P CB 0.025 31.401 31.700 -0.541 0.000 0.788 176 Q N -0.951 118.637 119.800 -0.354 0.000 2.472 176 Q HA 0.054 4.393 4.340 -0.000 0.000 0.208 176 Q C 0.187 176.212 176.000 0.041 0.000 0.958 176 Q CA 0.165 55.933 55.803 -0.059 0.000 0.932 176 Q CB -0.171 28.623 28.738 0.092 0.000 1.007 176 Q HN 0.108 nan 8.270 nan 0.000 0.508 177 V N 2.767 122.725 119.914 0.073 0.000 2.470 177 V HA -0.017 4.103 4.120 -0.000 0.000 0.276 177 V C 0.077 176.148 176.094 -0.038 0.000 1.040 177 V CA -0.331 61.993 62.300 0.039 0.000 1.008 177 V CB 0.900 32.758 31.823 0.057 0.000 0.990 177 V HN 0.137 nan 8.190 nan 0.000 0.477 178 D N 4.441 124.799 120.400 -0.070 0.000 2.338 178 D HA 0.080 4.720 4.640 -0.000 0.000 0.255 178 D C 1.075 177.303 176.300 -0.119 0.000 1.237 178 D CA 0.219 54.153 54.000 -0.109 0.000 0.883 178 D CB 1.154 41.860 40.800 -0.156 0.000 1.087 178 D HN 0.589 nan 8.370 nan 0.000 0.485 179 Q N 2.235 121.978 119.800 -0.096 0.000 2.369 179 Q HA -0.089 4.250 4.340 -0.000 0.000 0.206 179 Q C 0.709 176.652 176.000 -0.094 0.000 0.963 179 Q CA 0.650 56.404 55.803 -0.083 0.000 0.894 179 Q CB 0.442 29.144 28.738 -0.061 0.000 0.965 179 Q HN 0.507 nan 8.270 nan 0.000 0.475 180 E N 0.394 120.517 120.200 -0.128 0.000 2.481 180 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 180 E C 0.317 176.744 176.600 -0.287 0.000 1.047 180 E CA 0.474 56.787 56.400 -0.144 0.000 0.867 180 E CB 0.302 29.925 29.700 -0.128 0.000 0.858 180 E HN 0.205 nan 8.360 nan 0.000 0.513 181 R N 0.402 120.671 120.500 -0.385 0.000 2.795 181 R HA 0.378 4.718 4.340 -0.000 0.000 0.320 181 R C -0.296 175.865 176.300 -0.232 0.000 1.223 181 R CA -0.142 55.535 56.100 -0.705 0.000 1.305 181 R CB 0.574 30.267 30.300 -1.012 0.000 1.318 181 R HN -0.041 nan 8.270 nan 0.000 0.636 182 I N 1.673 122.204 120.570 -0.066 0.000 2.304 182 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 182 I C -0.027 176.139 176.117 0.081 0.000 1.018 182 I CA -0.752 60.546 61.300 -0.003 0.000 1.260 182 I CB 1.585 39.562 38.000 -0.038 0.000 1.390 182 I HN -0.132 nan 8.210 nan 0.000 0.475 183 V N 7.381 127.332 119.914 0.062 0.000 2.483 183 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 183 V C 0.124 176.176 176.094 -0.071 0.000 1.035 183 V CA -0.703 61.617 62.300 0.033 0.000 0.896 183 V CB 1.832 33.635 31.823 -0.034 0.000 0.986 183 V HN 0.518 nan 8.190 nan 0.000 0.447 184 I N 1.793 122.339 120.570 -0.039 0.000 2.377 184 I HA 0.969 5.139 4.170 -0.000 0.000 0.293 184 I C -0.113 175.978 176.117 -0.044 0.000 0.987 184 I CA -0.558 60.719 61.300 -0.038 0.000 1.185 184 I CB 1.706 39.766 38.000 0.099 0.000 1.341 184 I HN 0.623 nan 8.210 nan 0.000 0.455 185 A N 4.072 126.853 122.820 -0.064 0.000 2.486 185 A HA 0.993 5.313 4.320 -0.000 0.000 0.300 185 A C -0.380 177.262 177.584 0.097 0.000 1.048 185 A CA -0.293 51.728 52.037 -0.027 0.000 0.696 185 A CB 1.730 20.678 19.000 -0.086 0.000 1.278 185 A HN 1.238 nan 8.150 nan 0.000 0.405 186 G N -0.424 108.444 108.800 0.114 0.000 2.547 186 G HA2 0.689 4.649 3.960 -0.000 0.000 0.291 186 G HA3 0.689 4.649 3.960 -0.000 0.000 0.291 186 G C -0.413 174.558 174.900 0.119 0.000 1.471 186 G CA 0.270 45.479 45.100 0.182 0.000 0.798 186 G HN 1.453 nan 8.290 nan 0.000 0.504 190 G N 0.555 109.572 108.800 0.361 0.000 2.432 190 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.219 190 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.219 190 G C 1.100 176.144 174.900 0.240 0.000 1.135 190 G CA 1.124 46.425 45.100 0.335 0.000 0.767 190 G HN 0.460 nan 8.290 nan 0.000 0.550 191 G N 0.705 109.620 108.800 0.191 0.000 2.402 191 G HA2 0.092 4.051 3.960 -0.000 0.000 0.216 191 G HA3 0.092 4.051 3.960 -0.000 0.000 0.216 191 G C 1.745 176.681 174.900 0.061 0.000 1.162 191 G CA 1.273 46.425 45.100 0.088 0.000 0.777 191 G HN 0.542 nan 8.290 nan 0.000 0.539 192 G N 0.926 109.811 108.800 0.142 0.000 2.408 192 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.217 192 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.217 192 G C 1.762 176.614 174.900 -0.080 0.000 1.150 192 G CA 0.705 45.864 45.100 0.098 0.000 0.776 192 G HN 0.433 nan 8.290 nan 0.000 0.542 193 I N 1.453 122.005 120.570 -0.031 0.000 2.179 193 I HA -0.183 3.987 4.170 -0.000 0.000 0.242 193 I C 3.280 179.080 176.117 -0.529 0.000 1.088 193 I CA 1.113 62.237 61.300 -0.293 0.000 1.357 193 I CB -0.209 37.682 38.000 -0.182 0.000 1.051 193 I HN 0.227 nan 8.210 nan 0.000 0.409 194 A N 0.379 123.036 122.820 -0.272 0.000 1.972 194 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 194 A C 2.221 179.694 177.584 -0.185 0.000 1.169 194 A CA 1.404 53.367 52.037 -0.123 0.000 0.635 194 A CB -0.683 18.380 19.000 0.105 0.000 0.810 194 A HN 0.360 nan 8.150 nan 0.000 0.446 195 L N -0.423 120.682 121.223 -0.198 0.000 2.093 195 L HA -0.004 4.335 4.340 -0.000 0.000 0.208 195 L C 2.728 179.398 176.870 -0.333 0.000 1.085 195 L CA 1.890 56.657 54.840 -0.120 0.000 0.755 195 L CB -0.944 41.122 42.059 0.012 0.000 0.904 195 L HN 0.358 nan 8.230 nan 0.000 0.435 196 A N -1.285 121.062 122.820 -0.788 0.000 1.902 196 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 196 A C 2.248 179.219 177.584 -1.022 0.000 1.181 196 A CA 1.940 52.997 52.037 -1.634 0.000 0.623 196 A CB -0.989 16.572 19.000 -2.398 0.000 0.818 196 A HN 0.265 nan 8.150 nan 0.000 0.443 197 V N 1.134 120.654 119.914 -0.656 0.000 2.407 197 V HA -0.237 3.882 4.120 -0.000 0.000 0.248 197 V C 2.930 178.899 176.094 -0.210 0.000 1.055 197 V CA 2.219 64.302 62.300 -0.362 0.000 1.049 197 V CB -1.046 30.648 31.823 -0.216 0.000 0.662 197 V HN 0.825 nan 8.190 nan 0.000 0.455 198 S N 1.106 116.716 115.700 -0.150 0.000 2.419 198 S HA -0.144 4.325 4.470 -0.000 0.000 0.235 198 S C 1.882 176.462 174.600 -0.032 0.000 1.019 198 S CA 1.478 59.670 58.200 -0.013 0.000 0.982 198 S CB -0.336 62.947 63.200 0.137 0.000 0.789 198 S HN 0.602 nan 8.310 nan 0.000 0.490 199 A N 0.727 123.483 122.820 -0.107 0.000 2.063 199 A HA 0.521 4.841 4.320 -0.000 0.000 0.211 199 A C 2.079 179.634 177.584 -0.050 0.000 1.177 199 A CA 0.312 52.325 52.037 -0.039 0.000 0.759 199 A CB -0.242 18.826 19.000 0.112 0.000 0.857 199 A HN 0.508 nan 8.150 nan 0.000 0.468 200 L N -1.009 120.122 121.223 -0.154 0.000 2.408 200 L HA 0.165 4.505 4.340 -0.000 0.000 0.215 200 L C 1.267 178.106 176.870 -0.051 0.000 1.081 200 L CA 0.258 55.034 54.840 -0.107 0.000 0.840 200 L CB 0.155 42.078 42.059 -0.226 0.000 1.002 200 L HN 0.290 nan 8.230 nan 0.000 0.468 201 S N -0.185 115.476 115.700 -0.065 0.000 2.554 201 S HA 0.220 4.689 4.470 -0.000 0.000 0.278 201 S C 0.897 175.490 174.600 -0.012 0.000 1.242 201 S CA -0.586 57.594 58.200 -0.033 0.000 1.051 201 S CB 0.910 64.086 63.200 -0.039 0.000 0.986 201 S HN 0.038 nan 8.310 nan 0.000 0.502 202 K N 2.972 123.370 120.400 -0.003 0.000 2.361 202 K HA 0.220 4.540 4.320 -0.000 0.000 0.194 202 K C 1.069 177.670 176.600 0.001 0.000 1.032 202 K CA 0.302 56.592 56.287 0.004 0.000 1.048 202 K CB 0.142 32.646 32.500 0.008 0.000 0.842 202 K HN 0.539 nan 8.250 nan 0.000 0.526 203 K N 0.684 121.078 120.400 -0.009 0.000 2.334 203 K HA 0.181 4.501 4.320 -0.000 0.000 0.195 203 K C 0.668 177.264 176.600 -0.007 0.000 1.045 203 K CA 0.004 56.282 56.287 -0.016 0.000 1.004 203 K CB 0.604 33.082 32.500 -0.037 0.000 0.837 203 K HN -0.036 nan 8.250 nan 0.000 0.510 204 A N 1.951 124.773 122.820 0.003 0.000 2.440 204 A HA 0.106 4.426 4.320 -0.000 0.000 0.251 204 A C 0.798 178.421 177.584 0.065 0.000 1.089 204 A CA 0.104 52.158 52.037 0.027 0.000 0.779 204 A CB 0.430 19.447 19.000 0.029 0.000 1.022 204 A HN 0.000 nan 8.150 nan 0.000 0.492 205 K N 0.522 120.986 120.400 0.107 0.000 2.399 205 K HA 0.395 4.715 4.320 -0.000 0.000 0.196 205 K C 0.316 177.045 176.600 0.215 0.000 1.103 205 K CA 1.155 57.545 56.287 0.172 0.000 0.986 205 K CB 0.687 33.319 32.500 0.219 0.000 0.952 205 K HN 0.844 nan 8.250 nan 0.000 0.541 206 A N 1.053 123.992 122.820 0.199 0.000 2.594 206 A HA 0.613 4.933 4.320 -0.000 0.000 0.295 206 A C -1.894 175.757 177.584 0.111 0.000 1.071 206 A CA -0.708 51.435 52.037 0.176 0.000 0.685 206 A CB 1.404 20.498 19.000 0.157 0.000 1.285 206 A HN 0.067 nan 8.150 nan 0.000 0.405 207 L N 1.717 122.986 121.223 0.077 0.000 2.333 207 L HA 0.725 5.065 4.340 -0.000 0.000 0.280 207 L C -1.357 175.415 176.870 -0.164 0.000 1.004 207 L CA -0.374 54.438 54.840 -0.046 0.000 0.820 207 L CB 1.116 43.127 42.059 -0.080 0.000 1.247 207 L HN 0.577 nan 8.230 nan 0.000 0.416 208 L N 5.598 126.719 121.223 -0.170 0.000 2.276 208 L HA 0.469 4.809 4.340 -0.000 0.000 0.286 208 L C -0.675 176.039 176.870 -0.260 0.000 1.024 208 L CA -0.403 54.305 54.840 -0.220 0.000 0.826 208 L CB 1.472 43.474 42.059 -0.095 0.000 1.211 208 L HN 0.667 nan 8.230 nan 0.000 0.422 209 C N 3.260 122.290 119.300 -0.450 0.000 2.521 209 C HA 0.417 4.876 4.460 -0.000 0.000 0.291 209 C C -0.502 174.274 174.990 -0.357 0.000 1.074 209 C CA -0.643 58.062 59.018 -0.522 0.000 1.495 209 C CB -0.132 26.940 27.740 -1.113 0.000 1.862 209 C HN 0.683 nan 8.230 nan 0.000 0.418 210 D N 3.430 123.741 120.400 -0.147 0.000 2.177 210 D HA 0.298 4.937 4.640 -0.000 0.000 0.247 210 D C 0.843 177.137 176.300 -0.009 0.000 1.063 210 D CA 0.277 54.236 54.000 -0.070 0.000 0.867 210 D CB 1.951 42.714 40.800 -0.062 0.000 1.168 210 D HN 0.992 nan 8.370 nan 0.000 0.445 211 V N -0.161 119.764 119.914 0.018 0.000 5.404 211 V HA -0.169 3.950 4.120 -0.000 0.000 0.249 211 V C -2.322 173.896 176.094 0.206 0.000 0.682 211 V CA -0.649 61.701 62.300 0.083 0.000 0.608 211 V CB -2.111 29.663 31.823 -0.082 0.000 0.311 211 V HN 0.495 nan 8.190 nan 0.000 0.680 212 P HA 0.298 nan 4.420 nan 0.000 0.267 212 P C -0.328 177.195 177.300 0.372 0.000 1.205 212 P CA 0.076 63.328 63.100 0.253 0.000 0.765 212 P CB 1.027 32.851 31.700 0.207 0.000 0.828 213 F N 4.581 124.637 119.950 0.176 0.000 2.411 213 F HA 0.364 4.890 4.527 -0.001 0.000 0.324 213 F C 1.031 176.916 175.800 0.142 0.000 1.086 213 F CA -0.927 57.157 58.000 0.139 0.000 1.028 213 F CB 0.377 39.412 39.000 0.059 0.000 1.284 213 F HN 0.254 nan 8.300 nan 0.000 0.501 214 L N 1.521 122.392 121.223 -0.587 0.000 3.730 214 L HA -0.275 4.065 4.340 -0.000 0.000 0.410 214 L C -1.175 175.410 176.870 -0.475 0.000 1.234 214 L CA -0.220 54.323 54.840 -0.495 0.000 0.911 214 L CB -2.505 39.529 42.059 -0.040 0.000 1.942 214 L HN 0.501 nan 8.230 nan 0.000 0.860 215 C N -0.573 118.476 119.300 -0.419 0.000 2.482 215 C HA 0.582 5.042 4.460 -0.000 0.000 0.317 215 C C 1.063 175.941 174.990 -0.187 0.000 1.197 215 C CA -0.555 58.356 59.018 -0.178 0.000 1.432 215 C CB 1.164 28.959 27.740 0.091 0.000 2.062 215 C HN 0.553 nan 8.230 nan 0.000 0.471 216 H N 1.451 120.404 119.070 -0.196 0.000 2.604 216 H HA -0.167 4.388 4.556 -0.001 0.000 0.321 216 H C 0.379 175.648 175.328 -0.099 0.000 1.132 216 H CA 0.187 56.190 56.048 -0.074 0.000 1.129 216 H CB -1.316 28.456 29.762 0.018 0.000 1.526 216 H HN 0.735 nan 8.280 nan 0.000 0.415 217 F N 0.427 120.457 119.950 0.135 0.000 2.120 217 F HA -0.232 4.295 4.527 -0.001 0.000 0.300 217 F C 2.693 178.502 175.800 0.016 0.000 1.095 217 F CA 2.035 60.073 58.000 0.063 0.000 1.249 217 F CB -0.335 38.834 39.000 0.281 0.000 0.995 217 F HN 0.293 nan 8.300 nan 0.000 0.480 218 R N 0.636 121.207 120.500 0.119 0.000 2.092 218 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 218 R C 2.266 178.406 176.300 -0.267 0.000 1.119 218 R CA 1.522 57.468 56.100 -0.256 0.000 0.970 218 R CB -0.334 29.707 30.300 -0.431 0.000 0.864 218 R HN 0.179 nan 8.270 nan 0.000 0.440 219 R N -0.124 120.100 120.500 -0.461 0.000 2.073 219 R HA 0.102 4.442 4.340 -0.000 0.000 0.229 219 R C 2.019 178.152 176.300 -0.279 0.000 1.120 219 R CA 1.529 57.359 56.100 -0.449 0.000 0.967 219 R CB -0.619 29.184 30.300 -0.829 0.000 0.862 219 R HN 0.256 nan 8.270 nan 0.000 0.436 220 A N 0.134 122.742 122.820 -0.353 0.000 1.917 220 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 220 A C 2.292 179.731 177.584 -0.241 0.000 1.182 220 A CA 1.935 53.700 52.037 -0.455 0.000 0.633 220 A CB -0.859 17.356 19.000 -1.308 0.000 0.819 220 A HN 0.244 nan 8.150 nan 0.000 0.448 221 V N 0.581 120.415 119.914 -0.134 0.000 2.871 221 V HA -0.189 3.930 4.120 -0.000 0.000 0.256 221 V C 2.555 178.669 176.094 0.033 0.000 1.082 221 V CA 2.028 64.349 62.300 0.034 0.000 1.105 221 V CB -0.470 31.466 31.823 0.189 0.000 0.713 221 V HN 0.939 nan 8.190 nan 0.000 0.473 222 Q N -1.381 118.412 119.800 -0.011 0.000 2.356 222 Q HA 0.098 4.437 4.340 -0.000 0.000 0.205 222 Q C 1.905 177.909 176.000 0.007 0.000 0.901 222 Q CA 0.802 56.603 55.803 -0.004 0.000 0.938 222 Q CB 0.243 28.962 28.738 -0.031 0.000 1.081 222 Q HN 0.528 nan 8.270 nan 0.000 0.517 223 L N 0.830 122.061 121.223 0.013 0.000 2.286 223 L HA 0.224 4.563 4.340 -0.000 0.000 0.203 223 L C 0.555 177.476 176.870 0.085 0.000 1.068 223 L CA 0.257 55.139 54.840 0.071 0.000 0.811 223 L CB 1.239 43.360 42.059 0.104 0.000 0.989 223 L HN 0.260 nan 8.230 nan 0.000 0.467 224 V N -3.315 116.638 119.914 0.065 0.000 2.914 224 V HA 0.413 4.532 4.120 -0.000 0.000 0.314 224 V C -0.542 175.580 176.094 0.046 0.000 1.084 224 V CA -0.646 61.677 62.300 0.039 0.000 0.963 224 V CB 1.720 33.583 31.823 0.068 0.000 1.025 224 V HN 0.292 nan 8.190 nan 0.000 0.432 225 D N 0.331 120.744 120.400 0.021 0.000 2.462 225 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 225 D C 0.741 177.063 176.300 0.035 0.000 1.173 225 D CA 0.477 54.492 54.000 0.024 0.000 0.831 225 D CB -0.071 40.741 40.800 0.021 0.000 1.001 225 D HN 0.858 nan 8.370 nan 0.000 0.499 226 T N -2.500 112.079 114.554 0.042 0.000 2.868 226 T HA 0.168 4.517 4.350 -0.000 0.000 0.292 226 T C 0.401 175.120 174.700 0.032 0.000 1.028 226 T CA -0.540 61.597 62.100 0.061 0.000 1.059 226 T CB 0.989 69.865 68.868 0.014 0.000 0.991 226 T HN 0.098 nan 8.240 nan 0.000 0.531 227 H N 1.798 120.862 119.070 -0.010 0.000 2.551 227 H HA 0.190 4.746 4.556 -0.001 0.000 0.358 227 H C -1.481 173.709 175.328 -0.230 0.000 1.151 227 H CA -1.565 54.451 56.048 -0.055 0.000 1.374 227 H CB 1.342 31.093 29.762 -0.018 0.000 1.473 227 H HN 0.545 nan 8.280 nan 0.000 0.574 228 P HA -0.022 nan 4.420 nan 0.000 0.245 228 P C 0.766 178.051 177.300 -0.024 0.000 1.206 228 P CA 0.492 63.441 63.100 -0.252 0.000 0.781 228 P CB 0.114 31.349 31.700 -0.776 0.000 0.994 229 Y N 1.110 121.517 120.300 0.178 0.000 2.256 229 Y HA -0.137 4.412 4.550 -0.000 0.000 0.288 229 Y C 2.547 178.446 175.900 -0.002 0.000 1.155 229 Y CA 0.905 59.120 58.100 0.193 0.000 1.203 229 Y CB -1.610 36.986 38.460 0.227 0.000 0.980 229 Y HN -0.038 nan 8.280 nan 0.000 0.530 230 A N 0.006 122.793 122.820 -0.055 0.000 2.131 230 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 230 A C 2.066 179.458 177.584 -0.320 0.000 1.158 230 A CA 1.540 53.435 52.037 -0.237 0.000 0.665 230 A CB -0.586 18.171 19.000 -0.405 0.000 0.795 230 A HN 0.565 nan 8.150 nan 0.000 0.460 231 E N -0.282 119.768 120.200 -0.251 0.000 2.077 231 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 231 E C 1.739 178.290 176.600 -0.083 0.000 0.989 231 E CA 1.351 57.673 56.400 -0.129 0.000 0.800 231 E CB -0.295 29.517 29.700 0.186 0.000 0.746 231 E HN 0.744 nan 8.360 nan 0.000 0.452 232 I N 0.982 121.564 120.570 0.020 0.000 2.202 232 I HA -0.238 3.931 4.170 -0.000 0.000 0.242 232 I C 2.418 178.557 176.117 0.036 0.000 1.091 232 I CA 1.224 62.536 61.300 0.021 0.000 1.368 232 I CB -0.368 37.656 38.000 0.040 0.000 1.058 232 I HN 0.089 nan 8.210 nan 0.000 0.410 233 T N 0.712 115.278 114.554 0.020 0.000 2.684 233 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 233 T C 1.695 176.374 174.700 -0.035 0.000 1.036 233 T CA 1.608 63.721 62.100 0.020 0.000 1.148 233 T CB -0.423 68.453 68.868 0.013 0.000 0.863 233 T HN 0.270 nan 8.240 nan 0.000 0.436 234 N N 0.820 119.410 118.700 -0.184 0.000 2.120 234 N HA -0.017 4.722 4.740 -0.000 0.000 0.188 234 N C 1.465 176.902 175.510 -0.121 0.000 1.024 234 N CA 0.737 53.608 53.050 -0.298 0.000 0.852 234 N CB -0.700 37.269 38.487 -0.864 0.000 1.003 234 N HN 0.377 nan 8.380 nan 0.000 0.424 235 F N 1.574 121.431 119.950 -0.154 0.000 2.095 235 F HA -0.092 4.434 4.527 -0.001 0.000 0.298 235 F C 1.972 177.831 175.800 0.098 0.000 1.104 235 F CA 1.230 59.278 58.000 0.080 0.000 1.232 235 F CB -0.231 38.818 39.000 0.081 0.000 0.987 235 F HN -0.044 nan 8.300 nan 0.000 0.475 236 L N -0.088 121.277 121.223 0.236 0.000 2.141 236 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 236 L C 2.339 179.228 176.870 0.032 0.000 1.094 236 L CA 1.284 56.208 54.840 0.140 0.000 0.763 236 L CB -0.692 41.446 42.059 0.132 0.000 0.908 236 L HN 0.080 nan 8.230 nan 0.000 0.437 237 K N -0.559 119.840 120.400 -0.002 0.000 2.103 237 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 237 K C 1.992 178.541 176.600 -0.085 0.000 1.048 237 K CA 1.834 58.102 56.287 -0.032 0.000 0.930 237 K CB -0.131 32.348 32.500 -0.035 0.000 0.716 237 K HN 0.322 nan 8.250 nan 0.000 0.444 238 T N -0.574 113.878 114.554 -0.170 0.000 2.953 238 T HA 0.007 4.357 4.350 -0.000 0.000 0.247 238 T C 0.579 175.026 174.700 -0.422 0.000 1.029 238 T CA 0.515 62.427 62.100 -0.315 0.000 1.144 238 T CB 0.023 68.628 68.868 -0.437 0.000 0.870 238 T HN 0.184 nan 8.240 nan 0.000 0.446 239 H N 2.332 121.236 119.070 -0.277 0.000 2.680 239 H HA 0.321 4.876 4.556 -0.001 0.000 0.224 239 H C 0.984 176.250 175.328 -0.103 0.000 1.866 239 H CA -0.072 55.824 56.048 -0.253 0.000 1.302 239 H CB 0.056 29.534 29.762 -0.473 0.000 1.709 239 H HN 0.258 nan 8.280 nan 0.000 0.537 240 R N 0.521 121.017 120.500 -0.007 0.000 2.237 240 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 240 R C 0.997 177.323 176.300 0.043 0.000 1.080 240 R CA 1.104 57.215 56.100 0.019 0.000 0.995 240 R CB 0.223 30.520 30.300 -0.004 0.000 0.875 240 R HN 0.477 nan 8.270 nan 0.000 0.462 241 D N -0.051 120.379 120.400 0.050 0.000 2.340 241 D HA -0.063 4.576 4.640 -0.000 0.000 0.220 241 D C 0.690 177.032 176.300 0.070 0.000 1.039 241 D CA 0.436 54.468 54.000 0.054 0.000 0.866 241 D CB 0.227 41.053 40.800 0.044 0.000 0.913 241 D HN -0.027 nan 8.370 nan 0.000 0.523 242 K N 0.569 121.026 120.400 0.096 0.000 2.478 242 K HA 0.095 4.414 4.320 -0.000 0.000 0.205 242 K C 1.336 177.998 176.600 0.103 0.000 1.033 242 K CA -0.155 56.195 56.287 0.105 0.000 1.091 242 K CB 1.023 33.610 32.500 0.144 0.000 0.844 242 K HN 0.315 nan 8.250 nan 0.000 0.507 243 E N 1.955 122.222 120.200 0.111 0.000 2.051 243 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 243 E C 1.589 178.301 176.600 0.186 0.000 0.991 243 E CA 1.271 57.760 56.400 0.147 0.000 0.799 243 E CB 0.243 30.054 29.700 0.184 0.000 0.748 243 E HN 0.356 nan 8.360 nan 0.000 0.449 244 E N 0.237 120.523 120.200 0.143 0.000 2.077 244 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 244 E C 2.229 178.905 176.600 0.125 0.000 0.989 244 E CA 1.212 57.692 56.400 0.134 0.000 0.800 244 E CB -0.083 29.664 29.700 0.078 0.000 0.746 244 E HN 0.355 nan 8.360 nan 0.000 0.452 245 I N 0.311 120.927 120.570 0.077 0.000 2.226 245 I HA -0.258 3.911 4.170 -0.000 0.000 0.245 245 I C 2.370 178.477 176.117 -0.016 0.000 1.100 245 I CA 0.609 61.934 61.300 0.042 0.000 1.374 245 I CB -0.167 37.846 38.000 0.022 0.000 1.057 245 I HN 0.060 nan 8.210 nan 0.000 0.413 246 V N 0.496 120.360 119.914 -0.083 0.000 2.295 246 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 246 V C 2.175 178.085 176.094 -0.306 0.000 1.049 246 V CA 2.053 64.175 62.300 -0.296 0.000 1.024 246 V CB -0.588 30.989 31.823 -0.410 0.000 0.648 246 V HN 0.251 nan 8.190 nan 0.000 0.447 247 F N -0.174 119.788 119.950 0.020 0.000 2.456 247 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 247 F C 2.418 178.347 175.800 0.216 0.000 1.104 247 F CA 1.065 59.116 58.000 0.085 0.000 1.435 247 F CB -0.491 38.566 39.000 0.096 0.000 1.078 247 F HN -0.020 nan 8.300 nan 0.000 0.546 248 R N 0.082 120.798 120.500 0.359 0.000 2.070 248 R HA -0.145 4.195 4.340 -0.000 0.000 0.233 248 R C 2.039 178.491 176.300 0.254 0.000 1.137 248 R CA 2.134 58.447 56.100 0.354 0.000 0.945 248 R CB -0.620 29.841 30.300 0.269 0.000 0.845 248 R HN 0.140 nan 8.270 nan 0.000 0.430 249 T N 1.715 116.335 114.554 0.110 0.000 2.684 249 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 249 T C 1.796 176.584 174.700 0.146 0.000 1.036 249 T CA 1.563 63.684 62.100 0.036 0.000 1.148 249 T CB -0.191 68.532 68.868 -0.242 0.000 0.863 249 T HN 0.194 nan 8.240 nan 0.000 0.436 250 L N 1.646 122.841 121.223 -0.046 0.000 2.191 250 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 250 L C 2.862 179.918 176.870 0.309 0.000 1.103 250 L CA 1.219 56.022 54.840 -0.062 0.000 0.769 250 L CB -0.742 41.079 42.059 -0.396 0.000 0.908 250 L HN 0.406 nan 8.230 nan 0.000 0.438 251 S N -0.795 115.045 115.700 0.232 0.000 2.419 251 S HA -0.244 4.226 4.470 -0.000 0.000 0.235 251 S C 1.773 176.389 174.600 0.027 0.000 1.019 251 S CA 1.077 59.302 58.200 0.042 0.000 0.982 251 S CB -0.750 62.199 63.200 -0.419 0.000 0.789 251 S HN 0.452 nan 8.310 nan 0.000 0.490 252 Y N 0.298 120.587 120.300 -0.018 0.000 2.571 252 Y HA 0.260 4.809 4.550 -0.000 0.000 0.294 252 Y C 0.946 176.639 175.900 -0.346 0.000 1.141 252 Y CA 0.291 58.172 58.100 -0.365 0.000 1.308 252 Y CB -0.235 37.611 38.460 -1.024 0.000 1.002 252 Y HN 0.331 nan 8.280 nan 0.000 0.551 253 F N -1.720 118.609 119.950 0.631 0.000 2.729 253 F HA 0.174 4.701 4.527 -0.001 0.000 0.315 253 F C 0.350 176.679 175.800 0.882 0.000 1.102 253 F CA -0.787 57.779 58.000 0.943 0.000 1.204 253 F CB 0.430 39.901 39.000 0.785 0.000 1.052 253 F HN -0.225 nan 8.300 nan 0.000 0.551 254 D N 0.784 121.580 120.400 0.660 0.000 2.317 254 D HA 0.127 4.766 4.640 -0.000 0.000 0.252 254 D C 1.502 177.976 176.300 0.291 0.000 1.174 254 D CA 0.345 54.625 54.000 0.467 0.000 0.866 254 D CB 1.908 42.901 40.800 0.322 0.000 1.127 254 D HN 0.335 nan 8.370 nan 0.000 0.467 255 G N 2.890 111.872 108.800 0.303 0.000 2.462 255 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.220 255 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.220 255 G C 1.641 176.664 174.900 0.206 0.000 1.121 255 G CA 0.551 45.838 45.100 0.313 0.000 0.758 255 G HN 0.496 nan 8.290 nan 0.000 0.559 256 V N 1.510 121.470 119.914 0.077 0.000 2.343 256 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 256 V C 2.577 178.558 176.094 -0.188 0.000 1.051 256 V CA 1.933 64.207 62.300 -0.043 0.000 1.036 256 V CB -0.413 31.316 31.823 -0.157 0.000 0.654 256 V HN 0.343 nan 8.190 nan 0.000 0.451 257 N N -0.324 118.210 118.700 -0.277 0.000 2.270 257 N HA -0.054 4.685 4.740 -0.000 0.000 0.181 257 N C 1.623 176.838 175.510 -0.493 0.000 1.016 257 N CA 1.173 53.889 53.050 -0.557 0.000 0.870 257 N CB -0.375 37.599 38.487 -0.854 0.000 0.979 257 N HN 0.426 nan 8.380 nan 0.000 0.431 258 F N 1.558 121.452 119.950 -0.093 0.000 2.146 258 F HA 0.061 4.588 4.527 -0.001 0.000 0.298 258 F C 2.402 178.159 175.800 -0.071 0.000 1.096 258 F CA 0.537 58.503 58.000 -0.056 0.000 1.275 258 F CB -0.929 38.045 39.000 -0.044 0.000 1.008 258 F HN -0.015 nan 8.300 nan 0.000 0.480 259 A N 0.251 123.185 122.820 0.189 0.000 1.908 259 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 259 A C 2.428 179.967 177.584 -0.074 0.000 1.181 259 A CA 1.920 54.055 52.037 0.163 0.000 0.627 259 A CB -1.379 17.810 19.000 0.314 0.000 0.818 259 A HN 0.299 nan 8.150 nan 0.000 0.445 260 A N -0.715 122.055 122.820 -0.084 0.000 2.076 260 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 260 A C 2.153 179.649 177.584 -0.147 0.000 1.160 260 A CA 1.685 53.647 52.037 -0.125 0.000 0.653 260 A CB -0.351 18.509 19.000 -0.234 0.000 0.801 260 A HN 0.595 nan 8.150 nan 0.000 0.455 261 R N -1.220 119.200 120.500 -0.134 0.000 2.335 261 R HA 0.353 4.693 4.340 -0.000 0.000 0.210 261 R C 0.636 176.862 176.300 -0.122 0.000 0.892 261 R CA 0.409 56.452 56.100 -0.095 0.000 1.048 261 R CB 0.219 30.510 30.300 -0.015 0.000 1.067 261 R HN 0.377 nan 8.270 nan 0.000 0.524 262 A N 1.243 123.923 122.820 -0.235 0.000 2.363 262 A HA 0.239 4.559 4.320 -0.000 0.000 0.270 262 A C 0.446 177.800 177.584 -0.383 0.000 1.121 262 A CA -0.116 51.742 52.037 -0.298 0.000 0.800 262 A CB 0.525 19.311 19.000 -0.356 0.000 1.052 262 A HN 0.009 nan 8.150 nan 0.000 0.493 263 K N 1.578 121.886 120.400 -0.154 0.000 2.450 263 K HA 0.172 4.491 4.320 -0.000 0.000 0.206 263 K C 0.654 177.284 176.600 0.051 0.000 1.148 263 K CA 0.217 56.462 56.287 -0.069 0.000 1.014 263 K CB 0.068 32.549 32.500 -0.031 0.000 0.966 263 K HN 0.874 nan 8.250 nan 0.000 0.566 264 I N 0.731 121.375 120.570 0.124 0.000 2.662 264 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 264 I C -2.447 173.855 176.117 0.308 0.000 1.046 264 I CA -2.263 59.149 61.300 0.188 0.000 1.361 264 I CB 0.355 38.455 38.000 0.167 0.000 1.429 264 I HN -0.261 nan 8.210 nan 0.000 0.558 265 P HA 0.180 nan 4.420 nan 0.000 0.266 265 P C -1.017 176.474 177.300 0.318 0.000 1.195 265 P CA 0.019 63.304 63.100 0.307 0.000 0.768 265 P CB 0.729 32.569 31.700 0.233 0.000 0.838 266 A N 3.014 125.992 122.820 0.263 0.000 2.449 266 A HA 0.645 4.964 4.320 -0.000 0.000 0.302 266 A C -1.653 175.809 177.584 -0.203 0.000 1.048 266 A CA -0.615 51.399 52.037 -0.039 0.000 0.708 266 A CB 1.097 19.889 19.000 -0.348 0.000 1.274 266 A HN 0.485 nan 8.150 nan 0.000 0.410 267 L N 2.321 123.186 121.223 -0.598 0.000 2.298 267 L HA 0.781 5.121 4.340 -0.000 0.000 0.284 267 L C -1.527 175.139 176.870 -0.340 0.000 1.013 267 L CA -0.317 54.131 54.840 -0.654 0.000 0.824 267 L CB 0.274 41.595 42.059 -1.231 0.000 1.221 267 L HN 0.569 nan 8.230 nan 0.000 0.418 268 F N 2.347 122.098 119.950 -0.331 0.000 2.403 268 F HA 0.743 5.270 4.527 -0.000 0.000 0.326 268 F C 0.699 176.339 175.800 -0.268 0.000 1.081 268 F CA -0.088 57.742 58.000 -0.284 0.000 1.041 268 F CB 2.010 40.812 39.000 -0.330 0.000 1.234 268 F HN 0.575 nan 8.300 nan 0.000 0.503 269 S N 0.639 116.338 115.700 -0.002 0.000 2.569 269 S HA 0.858 5.327 4.470 -0.000 0.000 0.280 269 S C -1.473 173.132 174.600 0.009 0.000 1.111 269 S CA -0.786 57.425 58.200 0.019 0.000 0.887 269 S CB 1.776 65.058 63.200 0.138 0.000 1.095 269 S HN 0.715 nan 8.310 nan 0.000 0.476 270 V N 0.751 120.682 119.914 0.029 0.000 2.932 270 V HA 0.817 4.937 4.120 -0.000 0.000 0.307 270 V C -0.123 176.051 176.094 0.133 0.000 1.147 270 V CA 0.064 62.380 62.300 0.027 0.000 0.951 270 V CB 1.917 33.665 31.823 -0.126 0.000 1.031 270 V HN 1.437 nan 8.190 nan 0.000 0.426 271 G N 4.807 113.684 108.800 0.128 0.000 2.370 271 G HA2 0.514 4.474 3.960 -0.000 0.000 0.317 271 G HA3 0.514 4.474 3.960 -0.000 0.000 0.317 271 G C 0.359 175.319 174.900 0.100 0.000 1.162 271 G CA -0.537 44.645 45.100 0.136 0.000 0.922 271 G HN 0.841 nan 8.290 nan 0.000 0.454 272 L N 1.914 123.147 121.223 0.017 0.000 2.465 272 L HA 0.093 4.432 4.340 -0.000 0.000 0.224 272 L C 2.054 178.877 176.870 -0.079 0.000 1.145 272 L CA 0.777 55.521 54.840 -0.161 0.000 0.834 272 L CB -0.067 41.703 42.059 -0.481 0.000 0.944 272 L HN 0.541 nan 8.230 nan 0.000 0.451 273 M N -1.096 118.598 119.600 0.157 0.000 2.475 273 M HA 0.113 4.592 4.480 -0.000 0.000 0.283 273 M C -0.136 176.404 176.300 0.399 0.000 1.165 273 M CA -0.128 55.384 55.300 0.352 0.000 0.976 273 M CB 0.265 33.065 32.600 0.333 0.000 1.428 273 M HN -0.064 nan 8.290 nan 0.000 0.495 274 D N 2.186 122.807 120.400 0.369 0.000 2.346 274 D HA 0.001 4.641 4.640 -0.000 0.000 0.260 274 D C 0.462 177.005 176.300 0.405 0.000 1.252 274 D CA 0.346 54.551 54.000 0.341 0.000 0.895 274 D CB 0.623 41.616 40.800 0.321 0.000 1.097 274 D HN 0.312 nan 8.370 nan 0.000 0.489 275 N N 4.545 123.317 118.700 0.120 0.000 2.236 275 N HA -0.048 4.691 4.740 -0.000 0.000 0.196 275 N C 1.035 176.540 175.510 -0.008 0.000 1.114 275 N CA -0.014 52.946 53.050 -0.150 0.000 0.859 275 N CB 0.199 38.413 38.487 -0.455 0.000 0.982 275 N HN 0.319 nan 8.380 nan 0.000 0.493 276 I N 0.238 120.821 120.570 0.021 0.000 2.512 276 I HA 0.072 4.241 4.170 -0.000 0.000 0.247 276 I C 0.153 176.352 176.117 0.136 0.000 1.094 276 I CA 0.327 61.575 61.300 -0.088 0.000 1.427 276 I CB -0.784 36.893 38.000 -0.540 0.000 1.149 276 I HN 0.068 nan 8.210 nan 0.000 0.438 277 C N 4.255 123.699 119.300 0.240 0.000 2.439 277 C HA 0.391 4.851 4.460 -0.000 0.000 0.298 277 C C -2.215 173.021 174.990 0.410 0.000 1.094 277 C CA -1.408 57.877 59.018 0.445 0.000 1.609 277 C CB -0.328 27.684 27.740 0.454 0.000 1.723 277 C HN 0.179 nan 8.230 nan 0.000 0.423 278 P HA 0.105 nan 4.420 nan 0.000 0.267 278 P C -1.968 175.481 177.300 0.249 0.000 1.200 278 P CA -0.683 62.657 63.100 0.401 0.000 0.772 278 P CB 0.352 32.292 31.700 0.401 0.000 0.855 279 P HA -0.210 nan 4.420 nan 0.000 0.216 279 P C 1.608 179.059 177.300 0.250 0.000 1.150 279 P CA 1.955 65.156 63.100 0.167 0.000 0.843 279 P CB -0.473 31.219 31.700 -0.014 0.000 0.787 280 S N -1.140 114.614 115.700 0.090 0.000 2.399 280 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 280 S C 1.947 176.788 174.600 0.401 0.000 1.022 280 S CA 1.911 60.190 58.200 0.133 0.000 0.983 280 S CB -2.060 61.044 63.200 -0.161 0.000 0.803 280 S HN 0.350 nan 8.310 nan 0.000 0.480 281 T N -0.054 114.691 114.554 0.320 0.000 2.896 281 T HA 0.100 4.450 4.350 -0.000 0.000 0.263 281 T C 1.789 176.674 174.700 0.307 0.000 1.050 281 T CA 0.899 63.202 62.100 0.338 0.000 1.140 281 T CB -0.834 68.164 68.868 0.217 0.000 0.877 281 T HN 0.230 nan 8.240 nan 0.000 0.457 282 V N 0.380 120.465 119.914 0.285 0.000 2.358 282 V HA 0.021 4.141 4.120 -0.000 0.000 0.246 282 V C 2.367 178.553 176.094 0.153 0.000 1.047 282 V CA 1.443 63.874 62.300 0.219 0.000 1.035 282 V CB -0.944 30.970 31.823 0.151 0.000 0.658 282 V HN 0.360 nan 8.190 nan 0.000 0.452 283 F N 0.747 120.789 119.950 0.154 0.000 2.234 283 F HA -0.065 4.462 4.527 0.000 0.000 0.299 283 F C 2.402 178.296 175.800 0.157 0.000 1.087 283 F CA 1.199 59.285 58.000 0.144 0.000 1.340 283 F CB -0.722 38.351 39.000 0.121 0.000 1.031 283 F HN 0.072 nan 8.300 nan 0.000 0.500 284 A N 0.135 123.184 122.820 0.381 0.000 1.865 284 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 284 A C 2.445 180.133 177.584 0.174 0.000 1.191 284 A CA 2.113 54.254 52.037 0.172 0.000 0.623 284 A CB -1.409 17.616 19.000 0.042 0.000 0.826 284 A HN 0.322 nan 8.150 nan 0.000 0.444 285 A N -1.575 121.353 122.820 0.180 0.000 1.877 285 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 285 A C 2.190 179.825 177.584 0.085 0.000 1.186 285 A CA 1.819 53.972 52.037 0.194 0.000 0.620 285 A CB -0.960 18.211 19.000 0.285 0.000 0.822 285 A HN 0.793 nan 8.150 nan 0.000 0.443 286 Y N 1.588 121.709 120.300 -0.298 0.000 2.128 286 Y HA -0.248 4.301 4.550 -0.001 0.000 0.284 286 Y C 2.145 177.857 175.900 -0.314 0.000 1.154 286 Y CA 2.217 59.855 58.100 -0.771 0.000 1.149 286 Y CB -0.328 37.548 38.460 -0.974 0.000 0.976 286 Y HN 0.337 nan 8.280 nan 0.000 0.505 287 N N -0.814 117.761 118.700 -0.208 0.000 2.223 287 N HA -0.196 4.543 4.740 -0.000 0.000 0.185 287 N C 1.435 176.733 175.510 -0.353 0.000 1.016 287 N CA 1.569 54.443 53.050 -0.293 0.000 0.863 287 N CB -0.698 37.689 38.487 -0.166 0.000 0.983 287 N HN 0.469 nan 8.380 nan 0.000 0.429 288 Y N -0.460 119.743 120.300 -0.161 0.000 2.544 288 Y HA 0.051 4.601 4.550 -0.001 0.000 0.286 288 Y C 0.283 176.109 175.900 -0.124 0.000 1.141 288 Y CA -0.374 57.639 58.100 -0.144 0.000 1.299 288 Y CB -0.459 37.917 38.460 -0.139 0.000 1.030 288 Y HN 0.013 nan 8.280 nan 0.000 0.543 289 Y N 0.786 121.019 120.300 -0.111 0.000 2.729 289 Y HA 0.122 4.672 4.550 -0.001 0.000 0.331 289 Y C 1.201 177.042 175.900 -0.098 0.000 1.208 289 Y CA -0.233 57.817 58.100 -0.083 0.000 1.521 289 Y CB 0.762 39.144 38.460 -0.130 0.000 1.233 289 Y HN 0.093 nan 8.280 nan 0.000 0.539 290 A N 4.598 127.145 122.820 -0.455 0.000 2.267 290 A HA 0.314 4.633 4.320 -0.000 0.000 0.213 290 A C 1.155 178.627 177.584 -0.186 0.000 1.192 290 A CA 0.541 52.427 52.037 -0.251 0.000 0.851 290 A CB -0.546 18.327 19.000 -0.212 0.000 0.881 290 A HN 0.845 nan 8.150 nan 0.000 0.494 291 G N -0.076 108.596 108.800 -0.213 0.000 2.522 291 G HA2 0.514 4.474 3.960 -0.000 0.000 0.304 291 G HA3 0.514 4.474 3.960 -0.000 0.000 0.304 291 G C -2.995 172.045 174.900 0.233 0.000 1.210 291 G CA -1.712 43.437 45.100 0.081 0.000 0.960 291 G HN 0.055 nan 8.290 nan 0.000 0.497 292 P HA 0.199 nan 4.420 nan 0.000 0.264 292 P C -0.590 176.870 177.300 0.266 0.000 1.193 292 P CA 0.247 63.460 63.100 0.188 0.000 0.763 292 P CB 0.554 32.345 31.700 0.152 0.000 0.810 293 K N 1.071 121.603 120.400 0.220 0.000 2.532 293 K HA 0.665 4.985 4.320 -0.000 0.000 0.265 293 K C -1.154 175.613 176.600 0.278 0.000 0.948 293 K CA -0.952 55.480 56.287 0.241 0.000 0.842 293 K CB 2.408 34.987 32.500 0.132 0.000 1.392 293 K HN 0.285 nan 8.250 nan 0.000 0.436 294 E N 1.328 121.698 120.200 0.284 0.000 2.383 294 E HA 0.498 4.847 4.350 -0.000 0.000 0.275 294 E C -1.584 175.012 176.600 -0.006 0.000 0.918 294 E CA -0.992 55.518 56.400 0.183 0.000 0.764 294 E CB 2.974 32.752 29.700 0.129 0.000 1.252 294 E HN 0.531 nan 8.360 nan 0.000 0.449 295 I N 1.444 121.856 120.570 -0.264 0.000 2.533 295 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 295 I C -1.184 174.743 176.117 -0.317 0.000 1.056 295 I CA -0.784 60.208 61.300 -0.514 0.000 1.057 295 I CB 0.889 38.132 38.000 -1.261 0.000 1.240 295 I HN 0.291 nan 8.210 nan 0.000 0.423 296 R N 7.899 128.243 120.500 -0.259 0.000 2.254 296 R HA 0.537 4.876 4.340 -0.000 0.000 0.318 296 R C -1.009 175.008 176.300 -0.471 0.000 1.031 296 R CA -0.497 55.405 56.100 -0.331 0.000 0.905 296 R CB 0.991 31.159 30.300 -0.221 0.000 1.050 296 R HN 0.572 nan 8.270 nan 0.000 0.456 297 I N 3.765 124.006 120.570 -0.549 0.000 2.354 297 I HA 0.251 4.420 4.170 -0.000 0.000 0.292 297 I C -0.633 175.149 176.117 -0.559 0.000 0.989 297 I CA -0.774 60.299 61.300 -0.380 0.000 1.188 297 I CB 1.036 38.939 38.000 -0.163 0.000 1.342 297 I HN 0.384 nan 8.210 nan 0.000 0.457 298 Y N 7.239 127.507 120.300 -0.053 0.000 2.712 298 Y HA 0.317 4.867 4.550 -0.001 0.000 0.328 298 Y C -1.866 173.991 175.900 -0.072 0.000 0.995 298 Y CA -2.176 55.895 58.100 -0.049 0.000 1.283 298 Y CB 0.689 39.123 38.460 -0.043 0.000 1.092 298 Y HN 0.452 nan 8.280 nan 0.000 0.519 299 P HA -0.134 nan 4.420 nan 0.000 0.220 299 P C 0.309 177.441 177.300 -0.280 0.000 1.148 299 P CA 1.610 64.557 63.100 -0.255 0.000 0.803 299 P CB 0.148 31.578 31.700 -0.448 0.000 0.782 300 Y N -1.877 118.558 120.300 0.225 0.000 2.467 300 Y HA 0.242 4.792 4.550 -0.001 0.000 0.250 300 Y C 0.475 176.461 175.900 0.143 0.000 1.155 300 Y CA -0.617 57.595 58.100 0.186 0.000 1.249 300 Y CB -0.808 37.709 38.460 0.095 0.000 1.146 300 Y HN -0.106 nan 8.280 nan 0.000 0.524 301 N N 0.308 119.129 118.700 0.202 0.000 2.509 301 N HA 0.197 4.937 4.740 -0.000 0.000 0.287 301 N C -0.366 175.227 175.510 0.138 0.000 1.121 301 N CA -0.417 52.712 53.050 0.133 0.000 0.977 301 N CB 0.796 39.315 38.487 0.054 0.000 1.167 301 N HN 0.163 nan 8.380 nan 0.000 0.476 302 N N -0.349 118.420 118.700 0.116 0.000 2.592 302 N HA 0.069 4.809 4.740 -0.000 0.000 0.290 302 N C 0.653 176.239 175.510 0.127 0.000 1.364 302 N CA -0.392 52.743 53.050 0.142 0.000 0.878 302 N CB -0.062 38.497 38.487 0.120 0.000 1.104 302 N HN 0.549 nan 8.380 nan 0.000 0.485 303 H N 0.478 119.566 119.070 0.031 0.000 2.521 303 H HA -0.028 4.528 4.556 -0.001 0.000 0.286 303 H C 1.456 176.765 175.328 -0.032 0.000 1.034 303 H CA 1.049 57.101 56.048 0.007 0.000 1.278 303 H CB 0.007 29.759 29.762 -0.016 0.000 1.386 303 H HN 0.510 nan 8.280 nan 0.000 0.567 304 E N 0.503 120.643 120.200 -0.099 0.000 2.265 304 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 304 E C 1.523 177.988 176.600 -0.225 0.000 0.996 304 E CA 0.896 57.196 56.400 -0.166 0.000 0.832 304 E CB -0.743 28.897 29.700 -0.100 0.000 0.756 304 E HN 0.533 nan 8.360 nan 0.000 0.491 305 G N 0.638 109.322 108.800 -0.194 0.000 2.611 305 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.301 305 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.301 305 G C 0.990 175.578 174.900 -0.520 0.000 1.233 305 G CA 1.023 45.983 45.100 -0.235 0.000 0.993 305 G HN 0.677 nan 8.290 nan 0.000 0.553 306 G N 0.607 108.878 108.800 -0.882 0.000 2.985 306 G HA2 0.499 4.459 3.960 -0.000 0.000 0.209 306 G HA3 0.499 4.459 3.960 -0.000 0.000 0.209 306 G C 1.856 176.454 174.900 -0.503 0.000 1.165 306 G CA 1.519 45.778 45.100 -1.402 0.000 0.776 306 G HN 2.479 nan 8.290 nan 0.000 0.541 307 G N 0.725 109.336 108.800 -0.316 0.000 2.652 307 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.318 307 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.318 307 G C 1.527 176.353 174.900 -0.123 0.000 1.295 307 G CA 0.907 45.905 45.100 -0.170 0.000 0.999 307 G HN 0.592 nan 8.290 nan 0.000 0.548 308 S N 0.143 115.809 115.700 -0.055 0.000 2.423 308 S HA 0.075 4.544 4.470 -0.000 0.000 0.231 308 S C 2.033 176.593 174.600 -0.067 0.000 1.014 308 S CA 1.898 60.043 58.200 -0.092 0.000 0.965 308 S CB -0.262 62.883 63.200 -0.091 0.000 0.785 308 S HN 0.430 nan 8.310 nan 0.000 0.495 309 F N 1.948 121.845 119.950 -0.088 0.000 2.126 309 F HA -0.149 4.378 4.527 0.000 0.000 0.299 309 F C 2.748 178.555 175.800 0.012 0.000 1.096 309 F CA 1.368 59.359 58.000 -0.016 0.000 1.255 309 F CB -0.542 38.467 39.000 0.016 0.000 0.997 309 F HN 0.158 nan 8.300 nan 0.000 0.479 310 Q N 0.612 120.486 119.800 0.125 0.000 2.167 310 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 310 Q C 2.112 178.121 176.000 0.014 0.000 0.970 310 Q CA 1.572 57.433 55.803 0.096 0.000 0.855 310 Q CB -0.511 28.219 28.738 -0.013 0.000 0.911 310 Q HN 0.316 nan 8.270 nan 0.000 0.438 311 A N -0.509 122.246 122.820 -0.109 0.000 1.908 311 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 311 A C 2.247 179.819 177.584 -0.020 0.000 1.181 311 A CA 1.785 53.664 52.037 -0.263 0.000 0.627 311 A CB -0.938 17.703 19.000 -0.598 0.000 0.818 311 A HN 0.272 nan 8.150 nan 0.000 0.445 312 V N 0.296 120.232 119.914 0.036 0.000 2.295 312 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 312 V C 2.566 178.741 176.094 0.135 0.000 1.049 312 V CA 2.149 64.501 62.300 0.087 0.000 1.024 312 V CB -0.792 31.046 31.823 0.025 0.000 0.648 312 V HN 0.512 nan 8.190 nan 0.000 0.447 313 E N 0.086 120.374 120.200 0.146 0.000 2.085 313 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 313 E C 2.276 179.006 176.600 0.216 0.000 0.994 313 E CA 1.450 57.954 56.400 0.174 0.000 0.801 313 E CB -0.311 29.490 29.700 0.168 0.000 0.743 313 E HN 0.712 nan 8.360 nan 0.000 0.453 314 Q N 0.097 120.022 119.800 0.207 0.000 2.046 314 Q HA -0.084 4.256 4.340 -0.000 0.000 0.200 314 Q C 2.397 178.674 176.000 0.461 0.000 0.975 314 Q CA 1.377 57.366 55.803 0.310 0.000 0.836 314 Q CB -0.018 28.921 28.738 0.335 0.000 0.896 314 Q HN 0.118 nan 8.270 nan 0.000 0.428 315 V N 1.389 121.544 119.914 0.402 0.000 2.343 315 V HA -0.256 3.863 4.120 -0.000 0.000 0.247 315 V C 2.039 178.325 176.094 0.319 0.000 1.051 315 V CA 1.730 64.273 62.300 0.406 0.000 1.036 315 V CB -0.508 31.471 31.823 0.260 0.000 0.654 315 V HN 0.282 nan 8.190 nan 0.000 0.451 316 K N -0.491 120.059 120.400 0.250 0.000 2.057 316 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 316 K C 2.127 178.844 176.600 0.194 0.000 1.049 316 K CA 1.891 58.296 56.287 0.196 0.000 0.931 316 K CB -0.376 32.224 32.500 0.167 0.000 0.714 316 K HN 0.481 nan 8.250 nan 0.000 0.440 317 F N 1.907 121.915 119.950 0.095 0.000 2.102 317 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 317 F C 1.805 177.599 175.800 -0.011 0.000 1.105 317 F CA 1.327 59.354 58.000 0.045 0.000 1.239 317 F CB -0.143 38.885 39.000 0.046 0.000 0.991 317 F HN -0.112 nan 8.300 nan 0.000 0.474 318 L N 0.264 121.547 121.223 0.098 0.000 2.056 318 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 318 L C 2.574 179.393 176.870 -0.085 0.000 1.078 318 L CA 1.639 56.412 54.840 -0.113 0.000 0.749 318 L CB -0.786 41.407 42.059 0.223 0.000 0.901 318 L HN 0.126 nan 8.230 nan 0.000 0.433 319 K N 0.822 121.300 120.400 0.130 0.000 2.044 319 K HA -0.277 4.042 4.320 -0.000 0.000 0.210 319 K C 2.260 178.878 176.600 0.029 0.000 1.049 319 K CA 1.802 58.172 56.287 0.139 0.000 0.927 319 K CB -0.037 32.556 32.500 0.155 0.000 0.713 319 K HN 0.084 nan 8.250 nan 0.000 0.443 320 K N 0.382 120.749 120.400 -0.054 0.000 2.057 320 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 320 K C 2.211 178.702 176.600 -0.181 0.000 1.050 320 K CA 1.218 57.446 56.287 -0.098 0.000 0.935 320 K CB -0.168 32.267 32.500 -0.108 0.000 0.715 320 K HN 0.132 nan 8.250 nan 0.000 0.439 321 L N 0.562 121.548 121.223 -0.396 0.000 2.012 321 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 321 L C 1.658 178.392 176.870 -0.227 0.000 1.073 321 L CA 1.777 56.328 54.840 -0.482 0.000 0.748 321 L CB -0.449 41.070 42.059 -0.899 0.000 0.891 321 L HN 0.128 nan 8.230 nan 0.000 0.431 322 F N -0.226 119.686 119.950 -0.063 0.000 2.797 322 F HA 0.205 4.732 4.527 -0.000 0.000 0.302 322 F C 1.464 177.250 175.800 -0.024 0.000 1.130 322 F CA -0.565 57.417 58.000 -0.029 0.000 1.387 322 F CB -0.738 38.258 39.000 -0.006 0.000 1.107 322 F HN 0.188 nan 8.300 nan 0.000 0.577 323 E N 0.000 120.275 120.200 0.125 0.000 2.725 323 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 323 E CA 0.000 56.443 56.400 0.072 0.000 0.976 323 E CB 0.000 29.726 29.700 0.043 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440