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_C 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 0.000 175.832 175.800 0.053 0.000 0.967 3 F CA 0.000 58.028 58.000 0.047 0.000 1.383 3 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 4 F N -1.511 118.510 119.950 0.118 0.000 2.749 4 F HA 0.427 4.948 4.527 -0.010 0.000 0.300 4 F C 0.515 176.312 175.800 -0.006 0.000 1.103 4 F CA 0.135 58.168 58.000 0.055 0.000 1.342 4 F CB 0.078 39.108 39.000 0.051 0.000 1.098 4 F HN 0.116 nan 8.300 nan 0.000 0.586 5 D N 0.676 120.585 120.400 -0.820 0.000 2.595 5 D HA 0.368 5.002 4.640 -0.010 0.000 0.268 5 D C -0.048 176.002 176.300 -0.417 0.000 1.181 5 D CA -0.602 52.973 54.000 -0.709 0.000 1.085 5 D CB 1.360 41.615 40.800 -0.909 0.000 1.186 5 D HN 0.002 nan 8.370 nan 0.000 0.621 6 L N 1.316 122.299 121.223 -0.401 0.000 2.506 6 L HA 0.148 4.482 4.340 -0.010 0.000 0.281 6 L C -1.748 174.919 176.870 -0.339 0.000 1.228 6 L CA -1.216 53.420 54.840 -0.339 0.000 0.850 6 L CB -0.110 41.709 42.059 -0.401 0.000 1.110 6 L HN 0.267 nan 8.230 nan 0.000 0.496 7 P HA -0.049 nan 4.420 nan 0.000 0.269 7 P C 0.449 177.570 177.300 -0.299 0.000 1.215 7 P CA -0.406 62.562 63.100 -0.221 0.000 0.780 7 P CB 0.578 32.204 31.700 -0.124 0.000 0.898 8 L N 2.640 123.684 121.223 -0.299 0.000 2.131 8 L HA -0.204 4.130 4.340 -0.010 0.000 0.210 8 L C 2.462 179.140 176.870 -0.320 0.000 1.092 8 L CA 2.684 57.307 54.840 -0.361 0.000 0.759 8 L CB -1.721 40.178 42.059 -0.267 0.000 0.903 8 L HN 0.493 nan 8.230 nan 0.000 0.435 9 E N -0.444 119.634 120.200 -0.203 0.000 2.153 9 E HA -0.246 4.098 4.350 -0.010 0.000 0.194 9 E C 1.981 178.481 176.600 -0.167 0.000 0.988 9 E CA 1.599 57.907 56.400 -0.153 0.000 0.811 9 E CB -0.716 28.927 29.700 -0.096 0.000 0.746 9 E HN 0.783 nan 8.360 nan 0.000 0.466 10 E N -0.242 119.843 120.200 -0.192 0.000 2.076 10 E HA 0.038 4.382 4.350 -0.010 0.000 0.190 10 E C 2.378 178.846 176.600 -0.220 0.000 0.979 10 E CA 0.690 56.987 56.400 -0.172 0.000 0.807 10 E CB -0.134 29.462 29.700 -0.174 0.000 0.761 10 E HN 0.476 nan 8.360 nan 0.000 0.454 11 L N 1.218 122.201 121.223 -0.401 0.000 2.043 11 L HA -0.248 4.086 4.340 -0.010 0.000 0.212 11 L C 2.318 178.816 176.870 -0.621 0.000 1.075 11 L CA 1.415 55.880 54.840 -0.625 0.000 0.752 11 L CB -0.400 40.973 42.059 -1.143 0.000 0.891 11 L HN 0.051 nan 8.230 nan 0.000 0.432 12 K N -0.092 119.991 120.400 -0.529 0.000 2.280 12 K HA -0.143 4.172 4.320 -0.010 0.000 0.202 12 K C 1.688 178.270 176.600 -0.031 0.000 1.047 12 K CA 1.004 57.175 56.287 -0.194 0.000 0.942 12 K CB 0.031 32.459 32.500 -0.120 0.000 0.739 12 K HN 0.308 nan 8.250 nan 0.000 0.457 13 K N -0.439 119.930 120.400 -0.051 0.000 2.358 13 K HA 0.029 4.343 4.320 -0.010 0.000 0.200 13 K C -0.370 176.244 176.600 0.024 0.000 1.030 13 K CA -0.286 55.989 56.287 -0.019 0.000 1.097 13 K CB 0.413 32.896 32.500 -0.028 0.000 0.862 13 K HN -0.010 nan 8.250 nan 0.000 0.534 14 Y N 2.410 122.659 120.300 -0.086 0.000 2.587 14 Y HA 0.040 4.583 4.550 -0.011 0.000 0.344 14 Y C -0.299 175.580 175.900 -0.036 0.000 1.061 14 Y CA 0.000 58.072 58.100 -0.047 0.000 1.370 14 Y CB 0.151 38.591 38.460 -0.032 0.000 1.163 14 Y HN -0.174 nan 8.280 nan 0.000 0.527 15 R N 7.382 127.658 120.500 -0.373 0.000 2.655 15 R HA 0.276 4.610 4.340 -0.010 0.000 0.261 15 R C -2.591 173.549 176.300 -0.266 0.000 1.624 15 R CA -1.607 54.250 56.100 -0.405 0.000 1.655 15 R CB 0.471 30.536 30.300 -0.391 0.000 1.356 15 R HN 0.504 nan 8.270 nan 0.000 0.684 16 P HA -0.035 nan 4.420 nan 0.000 0.269 16 P C -0.555 176.705 177.300 -0.067 0.000 1.215 16 P CA -0.145 62.807 63.100 -0.246 0.000 0.780 16 P CB 0.836 32.329 31.700 -0.344 0.000 0.898 17 E N 1.648 121.823 120.200 -0.041 0.000 2.415 17 E HA -0.020 4.324 4.350 -0.010 0.000 0.263 17 E C 0.026 176.565 176.600 -0.101 0.000 0.995 17 E CA -0.020 56.359 56.400 -0.035 0.000 0.915 17 E CB 0.398 30.086 29.700 -0.020 0.000 0.951 17 E HN 0.243 nan 8.360 nan 0.000 0.449 18 R N 2.694 123.090 120.500 -0.173 0.000 2.490 18 R HA 0.152 4.486 4.340 -0.010 0.000 0.278 18 R C -0.770 175.471 176.300 -0.098 0.000 1.069 18 R CA -0.426 55.515 56.100 -0.264 0.000 1.080 18 R CB 0.700 30.702 30.300 -0.495 0.000 1.030 18 R HN 0.441 nan 8.270 nan 0.000 0.491 19 Y N 2.678 122.856 120.300 -0.204 0.000 2.331 19 Y HA 0.277 4.826 4.550 -0.002 0.000 0.334 19 Y C -1.069 174.722 175.900 -0.182 0.000 0.960 19 Y CA -1.036 56.972 58.100 -0.153 0.000 1.130 19 Y CB 1.032 39.436 38.460 -0.092 0.000 1.164 19 Y HN 0.704 nan 8.280 nan 0.000 0.458 20 E N 3.721 123.552 120.200 -0.615 0.000 2.413 20 E HA 0.399 4.743 4.350 -0.010 0.000 0.277 20 E C -1.295 174.993 176.600 -0.520 0.000 0.958 20 E CA -1.159 54.783 56.400 -0.764 0.000 0.779 20 E CB 1.784 31.148 29.700 -0.559 0.000 1.278 20 E HN 0.399 nan 8.360 nan 0.000 0.456 21 E N 1.257 121.134 120.200 -0.539 0.000 2.371 21 E HA 0.025 4.369 4.350 -0.010 0.000 0.257 21 E C 0.605 177.145 176.600 -0.099 0.000 1.134 21 E CA -0.118 56.141 56.400 -0.235 0.000 0.919 21 E CB 0.970 30.537 29.700 -0.222 0.000 1.025 21 E HN 0.660 nan 8.360 nan 0.000 0.438 22 K N 0.522 120.917 120.400 -0.009 0.000 2.365 22 K HA -0.096 4.218 4.320 -0.010 0.000 0.199 22 K C 0.417 177.061 176.600 0.073 0.000 1.045 22 K CA 1.172 57.472 56.287 0.022 0.000 0.962 22 K CB 0.110 32.624 32.500 0.025 0.000 0.759 22 K HN 0.228 nan 8.250 nan 0.000 0.469 23 D N 0.334 120.801 120.400 0.111 0.000 2.395 23 D HA -0.061 4.574 4.640 -0.010 0.000 0.226 23 D C 1.155 177.620 176.300 0.275 0.000 1.146 23 D CA -0.619 53.485 54.000 0.173 0.000 0.830 23 D CB -0.290 40.606 40.800 0.160 0.000 0.958 23 D HN 0.171 nan 8.370 nan 0.000 0.501 24 F N 2.069 122.058 119.950 0.065 0.000 2.065 24 F HA -0.246 4.275 4.527 -0.010 0.000 0.298 24 F C 1.569 177.546 175.800 0.294 0.000 1.112 24 F CA 1.918 59.980 58.000 0.103 0.000 1.212 24 F CB 0.015 38.952 39.000 -0.105 0.000 0.975 24 F HN -0.101 nan 8.300 nan 0.000 0.476 25 D N -0.214 120.514 120.400 0.547 0.000 2.144 25 D HA -0.138 4.496 4.640 -0.010 0.000 0.200 25 D C 2.015 178.499 176.300 0.306 0.000 0.978 25 D CA 1.432 55.709 54.000 0.461 0.000 0.833 25 D CB -0.219 40.773 40.800 0.319 0.000 0.961 25 D HN 0.407 nan 8.370 nan 0.000 0.470 26 E N 0.430 120.769 120.200 0.232 0.000 2.072 26 E HA -0.108 4.236 4.350 -0.010 0.000 0.191 26 E C 1.735 178.403 176.600 0.113 0.000 0.985 26 E CA 0.262 56.754 56.400 0.153 0.000 0.801 26 E CB -0.458 29.319 29.700 0.128 0.000 0.750 26 E HN 0.230 nan 8.360 nan 0.000 0.452 27 F N -0.565 119.343 119.950 -0.070 0.000 2.091 27 F HA -0.225 4.297 4.527 -0.008 0.000 0.299 27 F C 1.588 177.192 175.800 -0.327 0.000 1.103 27 F CA 1.686 59.511 58.000 -0.291 0.000 1.228 27 F CB -0.327 38.358 39.000 -0.525 0.000 0.984 27 F HN 0.066 nan 8.300 nan 0.000 0.477 28 W N 0.657 121.964 121.300 0.012 0.000 2.418 28 W HA -0.044 4.610 4.660 -0.011 0.000 0.292 28 W C 2.421 178.925 176.519 -0.024 0.000 1.213 28 W CA 1.048 58.375 57.345 -0.031 0.000 1.283 28 W CB -0.429 29.087 29.460 0.092 0.000 1.119 28 W HN 0.005 nan 8.180 nan 0.000 0.542 29 E N 0.528 120.858 120.200 0.216 0.000 2.058 29 E HA -0.234 4.110 4.350 -0.010 0.000 0.194 29 E C 1.817 178.447 176.600 0.049 0.000 0.997 29 E CA 1.714 58.193 56.400 0.132 0.000 0.801 29 E CB -0.269 29.499 29.700 0.113 0.000 0.746 29 E HN 0.377 nan 8.360 nan 0.000 0.450 30 E N 0.016 120.202 120.200 -0.024 0.000 2.077 30 E HA -0.156 4.188 4.350 -0.010 0.000 0.193 30 E C 2.190 178.722 176.600 -0.114 0.000 0.989 30 E CA 1.478 57.832 56.400 -0.077 0.000 0.800 30 E CB -0.094 29.532 29.700 -0.122 0.000 0.746 30 E HN 0.195 nan 8.360 nan 0.000 0.452 31 T N 1.772 116.200 114.554 -0.210 0.000 2.652 31 T HA -0.156 4.188 4.350 -0.010 0.000 0.267 31 T C 1.992 176.701 174.700 0.016 0.000 1.039 31 T CA 1.005 63.006 62.100 -0.166 0.000 1.153 31 T CB -0.250 68.455 68.868 -0.272 0.000 0.863 31 T HN 0.085 nan 8.240 nan 0.000 0.428 32 L N 0.623 121.906 121.223 0.100 0.000 2.056 32 L HA -0.045 4.289 4.340 -0.010 0.000 0.207 32 L C 3.097 180.008 176.870 0.069 0.000 1.078 32 L CA 1.163 56.075 54.840 0.120 0.000 0.749 32 L CB -0.745 41.402 42.059 0.148 0.000 0.901 32 L HN 0.246 nan 8.230 nan 0.000 0.433 33 A N 0.057 122.903 122.820 0.045 0.000 1.902 33 A HA -0.235 4.080 4.320 -0.010 0.000 0.217 33 A C 2.167 179.761 177.584 0.016 0.000 1.181 33 A CA 1.755 53.807 52.037 0.026 0.000 0.623 33 A CB -0.478 18.531 19.000 0.015 0.000 0.818 33 A HN 0.444 nan 8.150 nan 0.000 0.443 34 E N -0.417 119.783 120.200 0.001 0.000 2.077 34 E HA -0.124 4.220 4.350 -0.010 0.000 0.193 34 E C 2.245 178.904 176.600 0.098 0.000 0.989 34 E CA 1.341 57.746 56.400 0.009 0.000 0.800 34 E CB -0.146 29.532 29.700 -0.038 0.000 0.746 34 E HN 0.551 nan 8.360 nan 0.000 0.452 35 S N 0.490 116.221 115.700 0.052 0.000 2.428 35 S HA -0.097 4.367 4.470 -0.010 0.000 0.230 35 S C 1.594 176.304 174.600 0.184 0.000 1.014 35 S CA 0.672 58.917 58.200 0.075 0.000 0.957 35 S CB -0.022 63.159 63.200 -0.032 0.000 0.784 35 S HN 0.228 nan 8.310 nan 0.000 0.499 36 E N 0.852 121.123 120.200 0.118 0.000 2.418 36 E HA -0.013 4.331 4.350 -0.010 0.000 0.197 36 E C 1.678 178.319 176.600 0.067 0.000 1.026 36 E CA 0.518 56.973 56.400 0.092 0.000 0.862 36 E CB 0.089 29.823 29.700 0.057 0.000 0.799 36 E HN 0.366 nan 8.360 nan 0.000 0.518 37 K N -0.003 120.420 120.400 0.038 0.000 2.365 37 K HA -0.023 4.291 4.320 -0.010 0.000 0.199 37 K C -0.124 176.336 176.600 -0.233 0.000 1.045 37 K CA 0.403 56.613 56.287 -0.129 0.000 0.962 37 K CB 0.124 32.472 32.500 -0.252 0.000 0.759 37 K HN 0.022 nan 8.250 nan 0.000 0.469 38 F N 1.602 121.518 119.950 -0.056 0.000 2.385 38 F HA 0.242 4.763 4.527 -0.010 0.000 0.336 38 F C -1.955 173.828 175.800 -0.030 0.000 1.100 38 F CA -3.268 54.699 58.000 -0.054 0.000 1.116 38 F CB 0.280 39.232 39.000 -0.081 0.000 1.166 38 F HN -0.182 nan 8.300 nan 0.000 0.511 39 P HA 0.004 nan 4.420 nan 0.000 0.268 39 P C 0.736 178.101 177.300 0.109 0.000 1.205 39 P CA -0.222 62.934 63.100 0.093 0.000 0.771 39 P CB 0.738 32.475 31.700 0.062 0.000 0.858 40 L N 2.618 123.902 121.223 0.101 0.000 2.013 40 L HA -0.182 4.152 4.340 -0.010 0.000 0.212 40 L C 0.204 177.142 176.870 0.113 0.000 1.073 40 L CA 1.773 56.685 54.840 0.120 0.000 0.753 40 L CB -1.127 41.000 42.059 0.112 0.000 0.890 40 L HN 0.456 nan 8.230 nan 0.000 0.432 41 D N -0.201 120.252 120.400 0.088 0.000 2.735 41 D HA -0.143 4.491 4.640 -0.010 0.000 0.235 41 D C -2.075 174.268 176.300 0.073 0.000 1.175 41 D CA 0.804 54.846 54.000 0.070 0.000 0.683 41 D CB -1.096 39.732 40.800 0.046 0.000 1.008 41 D HN 0.372 nan 8.370 nan 0.000 0.416 42 P HA 0.163 nan 4.420 nan 0.000 0.271 42 P C -0.193 177.092 177.300 -0.026 0.000 1.216 42 P CA -0.271 62.852 63.100 0.038 0.000 0.776 42 P CB 1.329 33.117 31.700 0.146 0.000 0.881 43 V N 4.520 124.307 119.914 -0.211 0.000 2.525 43 V HA 0.377 4.491 4.120 -0.010 0.000 0.299 43 V C -0.515 175.400 176.094 -0.298 0.000 1.034 43 V CA -0.322 61.910 62.300 -0.113 0.000 0.863 43 V CB 1.051 32.850 31.823 -0.041 0.000 0.999 43 V HN 0.343 nan 8.190 nan 0.000 0.423 44 F N 2.900 122.954 119.950 0.174 0.000 2.449 44 F HA 0.671 5.192 4.527 -0.010 0.000 0.342 44 F C 0.123 176.126 175.800 0.339 0.000 1.127 44 F CA -0.611 57.529 58.000 0.233 0.000 0.975 44 F CB 1.928 41.041 39.000 0.187 0.000 1.146 44 F HN 0.429 nan 8.300 nan 0.000 0.444 45 E N 3.371 123.874 120.200 0.504 0.000 2.220 45 E HA 0.315 4.659 4.350 -0.010 0.000 0.256 45 E C -0.649 176.133 176.600 0.302 0.000 0.881 45 E CA -0.719 55.899 56.400 0.364 0.000 0.766 45 E CB 0.971 30.796 29.700 0.208 0.000 1.187 45 E HN 0.512 nan 8.360 nan 0.000 0.419 46 R N 4.563 125.146 120.500 0.139 0.000 2.570 46 R HA 0.163 4.498 4.340 -0.010 0.000 0.277 46 R C -0.156 176.092 176.300 -0.086 0.000 1.039 46 R CA 0.078 56.023 56.100 -0.259 0.000 1.065 46 R CB 0.449 30.507 30.300 -0.404 0.000 0.964 46 R HN 0.549 nan 8.270 nan 0.000 0.428 47 M N 2.655 122.192 119.600 -0.105 0.000 2.423 47 M HA 0.222 4.696 4.480 -0.010 0.000 0.335 47 M C -0.010 176.257 176.300 -0.056 0.000 1.177 47 M CA -0.403 54.885 55.300 -0.021 0.000 1.038 47 M CB 1.622 34.226 32.600 0.007 0.000 1.641 47 M HN 0.514 nan 8.290 nan 0.000 0.455 48 E N 1.585 121.766 120.200 -0.031 0.000 2.324 48 E HA 0.240 4.584 4.350 -0.010 0.000 0.271 48 E C -0.736 175.822 176.600 -0.070 0.000 1.028 48 E CA 0.236 56.600 56.400 -0.059 0.000 0.890 48 E CB 1.042 30.712 29.700 -0.050 0.000 1.004 48 E HN 0.592 nan 8.360 nan 0.000 0.431 49 S N 2.309 117.943 115.700 -0.111 0.000 2.550 49 S HA 0.210 4.675 4.470 -0.010 0.000 0.270 49 S C 0.141 174.651 174.600 -0.151 0.000 1.145 49 S CA -0.670 57.482 58.200 -0.081 0.000 0.852 49 S CB 1.012 64.181 63.200 -0.051 0.000 1.119 49 S HN 0.589 nan 8.310 nan 0.000 0.465 50 H N 1.992 121.039 119.070 -0.040 0.000 2.548 50 H HA 0.248 4.798 4.556 -0.010 0.000 0.265 50 H C 0.211 175.515 175.328 -0.041 0.000 0.969 50 H CA 0.287 56.309 56.048 -0.044 0.000 1.155 50 H CB 0.127 29.852 29.762 -0.061 0.000 1.394 50 H HN 0.324 nan 8.280 nan 0.000 0.570 51 L N 1.688 122.949 121.223 0.063 0.000 2.490 51 L HA -0.062 4.272 4.340 -0.010 0.000 0.274 51 L C 1.333 178.211 176.870 0.014 0.000 1.201 51 L CA 0.301 55.161 54.840 0.032 0.000 0.869 51 L CB 0.700 42.775 42.059 0.027 0.000 1.123 51 L HN -0.010 nan 8.230 nan 0.000 0.484 52 K N 0.626 121.034 120.400 0.014 0.000 2.399 52 K HA 0.068 4.382 4.320 -0.010 0.000 0.196 52 K C 1.643 178.251 176.600 0.012 0.000 1.117 52 K CA 0.887 57.179 56.287 0.008 0.000 0.965 52 K CB 0.508 33.012 32.500 0.007 0.000 0.983 52 K HN 0.778 nan 8.250 nan 0.000 0.531 53 T N -1.682 112.883 114.554 0.018 0.000 3.081 53 T HA 0.206 4.550 4.350 -0.010 0.000 0.250 53 T C 0.700 175.422 174.700 0.038 0.000 1.100 53 T CA -0.133 61.981 62.100 0.023 0.000 1.038 53 T CB 0.192 69.072 68.868 0.020 0.000 0.962 53 T HN -0.224 nan 8.240 nan 0.000 0.516 54 V N 0.880 120.819 119.914 0.042 0.000 2.925 54 V HA 0.457 4.571 4.120 -0.010 0.000 0.311 54 V C -0.971 175.152 176.094 0.049 0.000 1.104 54 V CA -1.194 61.143 62.300 0.062 0.000 0.954 54 V CB 2.480 34.349 31.823 0.075 0.000 1.022 54 V HN 0.301 nan 8.190 nan 0.000 0.427 55 E N 2.010 122.255 120.200 0.074 0.000 2.197 55 E HA 0.705 5.049 4.350 -0.010 0.000 0.281 55 E C -0.434 176.194 176.600 0.046 0.000 0.995 55 E CA -0.421 55.997 56.400 0.029 0.000 0.808 55 E CB 1.903 31.639 29.700 0.060 0.000 1.093 55 E HN 0.851 nan 8.360 nan 0.000 0.394 56 A N 3.461 126.242 122.820 -0.065 0.000 2.318 56 A HA 0.577 4.891 4.320 -0.010 0.000 0.324 56 A C -1.532 176.014 177.584 -0.064 0.000 1.170 56 A CA -0.492 51.551 52.037 0.009 0.000 0.810 56 A CB 0.394 19.365 19.000 -0.049 0.000 1.198 56 A HN 0.542 nan 8.150 nan 0.000 0.484 57 Y N 0.510 120.911 120.300 0.167 0.000 2.446 57 Y HA 0.401 4.945 4.550 -0.010 0.000 0.345 57 Y C 0.016 176.130 175.900 0.357 0.000 0.984 57 Y CA -0.981 57.264 58.100 0.243 0.000 1.058 57 Y CB 1.676 40.295 38.460 0.266 0.000 1.220 57 Y HN 0.707 nan 8.280 nan 0.000 0.455 58 D N 1.983 122.668 120.400 0.475 0.000 2.343 58 D HA 0.325 4.959 4.640 -0.010 0.000 0.255 58 D C -0.967 175.388 176.300 0.092 0.000 1.187 58 D CA 0.197 54.368 54.000 0.286 0.000 0.875 58 D CB 0.887 41.820 40.800 0.223 0.000 1.136 58 D HN 0.250 nan 8.370 nan 0.000 0.469 59 V N 3.665 123.504 119.914 -0.125 0.000 2.547 59 V HA 0.565 4.679 4.120 -0.010 0.000 0.299 59 V C 0.313 176.278 176.094 -0.215 0.000 1.040 59 V CA -0.517 61.621 62.300 -0.269 0.000 0.913 59 V CB 1.997 33.556 31.823 -0.440 0.000 0.992 59 V HN 0.649 nan 8.190 nan 0.000 0.449 60 T N 5.085 119.537 114.554 -0.170 0.000 2.916 60 T HA 0.784 5.128 4.350 -0.010 0.000 0.298 60 T C -0.894 173.824 174.700 0.030 0.000 1.031 60 T CA -0.358 61.684 62.100 -0.096 0.000 0.993 60 T CB 1.449 70.249 68.868 -0.112 0.000 1.045 60 T HN 0.628 nan 8.240 nan 0.000 0.454 61 F N -1.120 118.769 119.950 -0.102 0.000 2.686 61 F HA 0.821 5.342 4.527 -0.010 0.000 0.311 61 F C -0.733 175.041 175.800 -0.044 0.000 1.128 61 F CA -1.268 56.698 58.000 -0.057 0.000 0.946 61 F CB 1.031 40.032 39.000 0.001 0.000 1.336 61 F HN 0.345 nan 8.300 nan 0.000 0.457 62 S N 1.053 116.754 115.700 0.002 0.000 2.430 62 S HA 0.593 5.057 4.470 -0.010 0.000 0.289 62 S C 0.430 175.010 174.600 -0.033 0.000 1.143 62 S CA -0.056 58.074 58.200 -0.117 0.000 1.067 62 S CB 0.760 63.936 63.200 -0.039 0.000 0.964 62 S HN 1.081 nan 8.310 nan 0.000 0.485 63 G N 1.624 110.308 108.800 -0.193 0.000 3.380 63 G HA2 0.205 4.159 3.960 -0.010 0.000 0.188 63 G HA3 0.205 4.159 3.960 -0.010 0.000 0.188 63 G C -0.418 174.475 174.900 -0.012 0.000 1.892 63 G CA -0.349 44.746 45.100 -0.008 0.000 0.912 63 G HN 0.626 nan 8.290 nan 0.000 0.609 64 Y N 2.043 122.271 120.300 -0.121 0.000 2.650 64 Y HA 0.223 4.767 4.550 -0.010 0.000 0.331 64 Y C 1.260 176.968 175.900 -0.320 0.000 1.165 64 Y CA 0.297 58.308 58.100 -0.148 0.000 1.473 64 Y CB 0.079 38.477 38.460 -0.104 0.000 1.224 64 Y HN 0.487 nan 8.280 nan 0.000 0.533 65 R N 4.226 124.219 120.500 -0.845 0.000 3.322 65 R HA -0.239 4.095 4.340 -0.010 0.000 0.253 65 R C 1.047 176.416 176.300 -1.551 0.000 0.987 65 R CA 0.801 56.172 56.100 -1.215 0.000 0.666 65 R CB -2.092 27.604 30.300 -1.006 0.000 1.072 65 R HN 1.305 nan 8.270 nan 0.000 0.447 66 G N -0.455 107.615 108.800 -1.217 0.000 2.168 66 G HA2 -0.379 3.575 3.960 -0.010 0.000 0.263 66 G HA3 -0.379 3.575 3.960 -0.010 0.000 0.263 66 G C 0.122 174.710 174.900 -0.520 0.000 0.977 66 G CA 0.708 45.340 45.100 -0.781 0.000 0.659 66 G HN 0.527 nan 8.290 nan 0.000 0.533 67 Q N 0.156 119.626 119.800 -0.550 0.000 2.314 67 Q HA 0.475 4.810 4.340 -0.010 0.000 0.258 67 Q C 0.420 176.156 176.000 -0.439 0.000 0.954 67 Q CA -0.320 55.104 55.803 -0.632 0.000 0.890 67 Q CB 0.612 28.908 28.738 -0.736 0.000 1.210 67 Q HN 0.163 nan 8.270 nan 0.000 0.410 68 R N 2.415 122.690 120.500 -0.376 0.000 2.234 68 R HA 0.354 4.688 4.340 -0.010 0.000 0.324 68 R C -0.490 175.660 176.300 -0.249 0.000 1.054 68 R CA -0.303 55.634 56.100 -0.270 0.000 0.912 68 R CB 0.317 30.519 30.300 -0.163 0.000 1.030 68 R HN 0.521 nan 8.270 nan 0.000 0.455 69 I N 3.277 123.547 120.570 -0.501 0.000 2.404 69 I HA 0.324 4.488 4.170 -0.010 0.000 0.293 69 I C 0.584 176.453 176.117 -0.414 0.000 0.992 69 I CA -1.045 59.947 61.300 -0.512 0.000 1.149 69 I CB 1.437 38.937 38.000 -0.834 0.000 1.315 69 I HN 0.149 nan 8.210 nan 0.000 0.446 70 K N 3.333 123.577 120.400 -0.260 0.000 2.090 70 K HA 0.813 5.127 4.320 -0.010 0.000 0.250 70 K C 0.282 176.719 176.600 -0.272 0.000 1.004 70 K CA -0.453 55.668 56.287 -0.277 0.000 0.919 70 K CB 1.782 34.077 32.500 -0.341 0.000 1.045 70 K HN 0.929 nan 8.250 nan 0.000 0.471 71 G N -0.210 108.312 108.800 -0.462 0.000 2.550 71 G HA2 0.512 4.466 3.960 -0.010 0.000 0.293 71 G HA3 0.512 4.466 3.960 -0.010 0.000 0.293 71 G C -2.017 172.440 174.900 -0.737 0.000 1.402 71 G CA -0.922 43.833 45.100 -0.575 0.000 0.784 71 G HN 0.466 nan 8.290 nan 0.000 0.482 72 W N -0.721 120.355 121.300 -0.374 0.000 2.761 72 W HA 0.689 5.343 4.660 -0.010 0.000 0.340 72 W C -0.681 175.635 176.519 -0.339 0.000 1.072 72 W CA -0.964 56.234 57.345 -0.245 0.000 1.215 72 W CB 2.535 31.915 29.460 -0.132 0.000 1.420 72 W HN 0.451 nan 8.180 nan 0.000 0.519 73 L N 4.048 125.350 121.223 0.131 0.000 2.349 73 L HA 0.563 4.897 4.340 -0.010 0.000 0.278 73 L C -1.236 175.722 176.870 0.147 0.000 0.996 73 L CA -0.563 54.282 54.840 0.008 0.000 0.825 73 L CB 0.816 42.790 42.059 -0.142 0.000 1.243 73 L HN 0.292 nan 8.230 nan 0.000 0.412 74 L N 6.530 127.817 121.223 0.107 0.000 2.298 74 L HA 0.530 4.865 4.340 -0.010 0.000 0.284 74 L C -0.882 176.056 176.870 0.112 0.000 1.013 74 L CA -0.798 54.130 54.840 0.147 0.000 0.824 74 L CB 1.718 43.884 42.059 0.179 0.000 1.221 74 L HN 0.326 nan 8.230 nan 0.000 0.418 75 V N 5.086 125.084 119.914 0.139 0.000 2.313 75 V HA 0.300 4.414 4.120 -0.010 0.000 0.278 75 V C -1.977 174.194 176.094 0.129 0.000 1.017 75 V CA -1.665 60.711 62.300 0.127 0.000 0.823 75 V CB 1.457 33.389 31.823 0.183 0.000 1.010 75 V HN 0.587 nan 8.190 nan 0.000 0.443 76 P HA 0.132 nan 4.420 nan 0.000 0.268 76 P C -0.543 176.803 177.300 0.075 0.000 1.205 76 P CA -0.314 62.839 63.100 0.089 0.000 0.771 76 P CB 0.847 32.597 31.700 0.085 0.000 0.858 77 K N 3.497 123.933 120.400 0.061 0.000 2.167 77 K HA 0.292 4.606 4.320 -0.010 0.000 0.275 77 K C -0.031 176.590 176.600 0.036 0.000 1.103 77 K CA 0.029 56.347 56.287 0.051 0.000 0.963 77 K CB -0.365 32.159 32.500 0.040 0.000 1.243 77 K HN 0.454 nan 8.250 nan 0.000 0.407 78 L N 1.238 122.482 121.223 0.035 0.000 2.350 78 L HA 0.236 4.571 4.340 -0.010 0.000 0.260 78 L C 0.981 177.861 176.870 0.016 0.000 1.015 78 L CA -0.729 54.123 54.840 0.020 0.000 0.821 78 L CB 2.062 44.130 42.059 0.014 0.000 1.370 78 L HN 0.439 nan 8.230 nan 0.000 0.416 79 E N -0.374 119.830 120.200 0.007 0.000 2.347 79 E HA -0.066 4.279 4.350 -0.010 0.000 0.196 79 E C 0.073 176.671 176.600 -0.002 0.000 1.008 79 E CA 0.325 56.727 56.400 0.003 0.000 0.852 79 E CB 0.290 29.990 29.700 0.000 0.000 0.783 79 E HN 0.409 nan 8.360 nan 0.000 0.505 80 E N 0.986 121.182 120.200 -0.007 0.000 2.415 80 E HA -0.072 4.272 4.350 -0.010 0.000 0.263 80 E C 0.390 176.982 176.600 -0.013 0.000 0.995 80 E CA -0.027 56.364 56.400 -0.017 0.000 0.915 80 E CB 0.820 30.503 29.700 -0.029 0.000 0.951 80 E HN -0.025 nan 8.360 nan 0.000 0.449 81 E N 3.303 123.491 120.200 -0.020 0.000 2.216 81 E HA -0.024 4.320 4.350 -0.010 0.000 0.192 81 E C -0.192 176.393 176.600 -0.026 0.000 0.988 81 E CA 0.913 57.301 56.400 -0.021 0.000 0.834 81 E CB 0.289 29.973 29.700 -0.027 0.000 0.772 81 E HN 0.323 nan 8.360 nan 0.000 0.479 82 K N 0.047 120.426 120.400 -0.035 0.000 2.397 82 K HA 0.517 4.831 4.320 -0.010 0.000 0.253 82 K C -0.634 175.934 176.600 -0.053 0.000 0.932 82 K CA -0.347 55.916 56.287 -0.041 0.000 0.795 82 K CB 2.326 34.792 32.500 -0.055 0.000 1.159 82 K HN 0.076 nan 8.250 nan 0.000 0.424 83 L N 3.681 124.878 121.223 -0.043 0.000 2.333 83 L HA 0.509 4.843 4.340 -0.010 0.000 0.269 83 L C -2.112 174.697 176.870 -0.100 0.000 1.010 83 L CA -2.240 52.556 54.840 -0.073 0.000 0.818 83 L CB 2.181 44.222 42.059 -0.029 0.000 1.306 83 L HN 0.349 nan 8.230 nan 0.000 0.430 84 P HA 0.038 nan 4.420 nan 0.000 0.272 84 P C -1.135 176.197 177.300 0.054 0.000 1.230 84 P CA -0.395 62.617 63.100 -0.148 0.000 0.788 84 P CB 1.338 32.840 31.700 -0.330 0.000 0.949 85 C N 2.209 121.596 119.300 0.144 0.000 2.535 85 C HA 0.503 4.958 4.460 -0.010 0.000 0.319 85 C C -0.748 174.278 174.990 0.060 0.000 1.171 85 C CA -0.360 58.733 59.018 0.125 0.000 1.394 85 C CB 0.713 28.472 27.740 0.031 0.000 1.990 85 C HN 0.347 nan 8.230 nan 0.000 0.466 86 V N 6.625 126.518 119.914 -0.035 0.000 2.370 86 V HA 0.377 4.491 4.120 -0.010 0.000 0.283 86 V C 0.009 175.992 176.094 -0.184 0.000 1.023 86 V CA -0.410 61.727 62.300 -0.271 0.000 0.857 86 V CB 1.516 32.898 31.823 -0.735 0.000 0.985 86 V HN 0.716 nan 8.190 nan 0.000 0.443 87 V N 5.118 124.884 119.914 -0.248 0.000 2.368 87 V HA 0.282 4.396 4.120 -0.010 0.000 0.266 87 V C 0.118 175.878 176.094 -0.557 0.000 1.045 87 V CA -0.305 61.785 62.300 -0.351 0.000 0.899 87 V CB 1.166 32.721 31.823 -0.447 0.000 1.006 87 V HN 0.948 nan 8.190 nan 0.000 0.470 88 Q N 4.964 124.498 119.800 -0.444 0.000 2.314 88 Q HA 0.448 4.783 4.340 -0.010 0.000 0.259 88 Q C -1.410 174.308 176.000 -0.470 0.000 0.951 88 Q CA -0.223 55.360 55.803 -0.367 0.000 0.909 88 Q CB 0.933 29.590 28.738 -0.134 0.000 1.236 88 Q HN 0.616 nan 8.270 nan 0.000 0.444 89 Y N 3.030 123.347 120.300 0.028 0.000 2.403 89 Y HA 0.555 5.100 4.550 -0.009 0.000 0.323 89 Y C 0.071 176.049 175.900 0.131 0.000 1.226 89 Y CA -0.940 57.195 58.100 0.058 0.000 1.235 89 Y CB 1.030 39.529 38.460 0.065 0.000 1.248 89 Y HN 0.478 nan 8.280 nan 0.000 0.489 90 I N 0.973 121.741 120.570 0.330 0.000 2.603 90 I HA 0.541 4.705 4.170 -0.010 0.000 0.300 90 I C 0.693 177.057 176.117 0.412 0.000 1.017 90 I CA -1.076 60.443 61.300 0.364 0.000 1.098 90 I CB 1.829 39.979 38.000 0.250 0.000 1.279 90 I HN 0.756 nan 8.210 nan 0.000 0.437 91 G N 2.355 111.488 108.800 0.555 0.000 2.634 91 G HA2 0.116 4.071 3.960 -0.010 0.000 0.255 91 G HA3 0.116 4.071 3.960 -0.010 0.000 0.255 91 G C -0.843 174.394 174.900 0.562 0.000 1.205 91 G CA -0.125 45.304 45.100 0.549 0.000 0.884 91 G HN 0.501 nan 8.290 nan 0.000 0.549 92 Y N 0.652 121.160 120.300 0.346 0.000 2.811 92 Y HA -0.072 4.473 4.550 -0.009 0.000 0.334 92 Y C 1.431 177.543 175.900 0.353 0.000 1.247 92 Y CA 1.374 59.634 58.100 0.267 0.000 1.526 92 Y CB 0.357 38.890 38.460 0.122 0.000 1.284 92 Y HN 0.705 nan 8.280 nan 0.000 0.586 93 N N 1.476 120.028 118.700 -0.248 0.000 2.800 93 N HA -0.175 4.559 4.740 -0.010 0.000 0.250 93 N C -0.252 175.084 175.510 -0.290 0.000 1.078 93 N CA 1.149 54.103 53.050 -0.159 0.000 0.804 93 N CB -1.213 37.361 38.487 0.145 0.000 1.135 93 N HN 0.869 nan 8.380 nan 0.000 0.565 94 G N -1.985 106.600 108.800 -0.359 0.000 2.552 94 G HA2 0.790 4.744 3.960 -0.010 0.000 0.324 94 G HA3 0.790 4.744 3.960 -0.010 0.000 0.324 94 G C 0.320 174.974 174.900 -0.409 0.000 1.217 94 G CA 0.111 44.741 45.100 -0.783 0.000 0.989 94 G HN 0.376 nan 8.290 nan 0.000 0.490 95 G N -1.566 107.010 108.800 -0.373 0.000 2.827 95 G HA2 0.462 4.416 3.960 -0.010 0.000 0.296 95 G HA3 0.462 4.416 3.960 -0.010 0.000 0.296 95 G C 0.725 175.596 174.900 -0.049 0.000 1.362 95 G CA -0.162 44.823 45.100 -0.192 0.000 0.809 95 G HN 0.749 nan 8.290 nan 0.000 0.522 96 R N -0.599 119.868 120.500 -0.056 0.000 2.241 96 R HA 0.271 4.605 4.340 -0.010 0.000 0.224 96 R C 1.476 178.077 176.300 0.502 0.000 1.101 96 R CA 1.189 57.332 56.100 0.071 0.000 0.995 96 R CB -0.673 29.433 30.300 -0.323 0.000 0.870 96 R HN 1.674 nan 8.270 nan 0.000 0.463 97 G N 0.782 109.705 108.800 0.205 0.000 2.596 97 G HA2 -0.344 3.610 3.960 -0.010 0.000 0.295 97 G HA3 -0.344 3.610 3.960 -0.010 0.000 0.295 97 G C -0.371 174.568 174.900 0.065 0.000 1.240 97 G CA 0.428 45.552 45.100 0.040 0.000 0.985 97 G HN 0.247 nan 8.290 nan 0.000 0.555 98 F N 1.487 121.491 119.950 0.091 0.000 2.432 98 F HA 0.555 5.077 4.527 -0.010 0.000 0.329 98 F C -0.919 174.557 175.800 -0.540 0.000 1.076 98 F CA -1.626 56.194 58.000 -0.300 0.000 1.018 98 F CB 1.667 40.304 39.000 -0.606 0.000 1.201 98 F HN 0.124 nan 8.300 nan 0.000 0.489 99 P HA -0.213 nan 4.420 nan 0.000 0.217 99 P C 1.350 178.607 177.300 -0.072 0.000 1.148 99 P CA 1.765 64.528 63.100 -0.562 0.000 0.828 99 P CB -0.339 31.003 31.700 -0.597 0.000 0.783 100 H N -1.813 117.235 119.070 -0.037 0.000 2.563 100 H HA 0.039 4.589 4.556 -0.010 0.000 0.272 100 H C 0.424 175.714 175.328 -0.064 0.000 1.005 100 H CA 0.523 56.558 56.048 -0.023 0.000 1.171 100 H CB -0.559 29.170 29.762 -0.054 0.000 1.351 100 H HN 0.125 nan 8.280 nan 0.000 0.602 101 D N 0.361 120.566 120.400 -0.324 0.000 2.349 101 D HA -0.045 4.589 4.640 -0.010 0.000 0.224 101 D C -0.152 175.588 176.300 -0.934 0.000 1.029 101 D CA 0.376 54.013 54.000 -0.604 0.000 0.879 101 D CB -0.125 40.190 40.800 -0.809 0.000 0.906 101 D HN 0.619 nan 8.370 nan 0.000 0.528 102 W N 0.629 121.998 121.300 0.114 0.000 1.433 102 W HA 0.350 5.004 4.660 -0.010 0.000 0.307 102 W C 1.079 177.704 176.519 0.176 0.000 0.846 102 W CA -0.380 57.066 57.345 0.168 0.000 2.535 102 W CB -0.378 29.191 29.460 0.182 0.000 1.570 102 W HN -0.205 nan 8.180 nan 0.000 0.544 103 L N 0.152 121.512 121.223 0.229 0.000 2.478 103 L HA -0.037 4.297 4.340 -0.010 0.000 0.223 103 L C 2.293 179.264 176.870 0.167 0.000 1.140 103 L CA 0.697 55.647 54.840 0.183 0.000 0.842 103 L CB -0.392 41.732 42.059 0.108 0.000 0.953 103 L HN 0.177 nan 8.230 nan 0.000 0.452 104 F N 0.487 120.456 119.950 0.032 0.000 2.026 104 F HA -0.259 4.263 4.527 -0.010 0.000 0.296 104 F C 2.033 177.750 175.800 -0.138 0.000 1.133 104 F CA 1.867 59.785 58.000 -0.137 0.000 1.188 104 F CB -0.389 38.420 39.000 -0.317 0.000 0.968 104 F HN -0.035 nan 8.300 nan 0.000 0.476 105 W N 0.489 121.933 121.300 0.240 0.000 2.381 105 W HA -0.069 4.585 4.660 -0.010 0.000 0.301 105 W C -0.438 176.158 176.519 0.128 0.000 1.205 105 W CA 1.008 58.425 57.345 0.120 0.000 1.285 105 W CB -2.043 27.531 29.460 0.189 0.000 1.133 105 W HN 0.073 nan 8.180 nan 0.000 0.521 106 P HA -0.176 nan 4.420 nan 0.000 0.215 106 P C 1.487 178.859 177.300 0.119 0.000 1.153 106 P CA 2.330 65.565 63.100 0.225 0.000 0.853 106 P CB -0.192 31.622 31.700 0.191 0.000 0.788 107 S N -1.215 114.500 115.700 0.025 0.000 2.442 107 S HA -0.065 4.399 4.470 -0.010 0.000 0.236 107 S C 1.533 176.081 174.600 -0.088 0.000 1.007 107 S CA 1.054 59.220 58.200 -0.056 0.000 0.965 107 S CB -0.661 62.469 63.200 -0.117 0.000 0.773 107 S HN 0.114 nan 8.310 nan 0.000 0.504 108 M N 0.210 119.756 119.600 -0.090 0.000 2.494 108 M HA 0.241 4.715 4.480 -0.010 0.000 0.232 108 M C 1.437 177.875 176.300 0.230 0.000 1.137 108 M CA 0.312 55.623 55.300 0.019 0.000 1.012 108 M CB -0.850 31.707 32.600 -0.071 0.000 1.567 108 M HN 0.433 nan 8.290 nan 0.000 0.486 109 G N 0.662 109.564 108.800 0.170 0.000 2.132 109 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.228 109 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.228 109 G C -0.549 174.363 174.900 0.019 0.000 1.000 109 G CA -0.278 44.864 45.100 0.069 0.000 0.693 109 G HN 0.453 nan 8.290 nan 0.000 0.515 110 Y N -0.334 120.068 120.300 0.169 0.000 2.377 110 Y HA 0.636 5.181 4.550 -0.010 0.000 0.339 110 Y C 1.273 177.258 175.900 0.142 0.000 1.011 110 Y CA -1.199 57.002 58.100 0.170 0.000 1.093 110 Y CB 1.057 39.671 38.460 0.256 0.000 1.201 110 Y HN 0.162 nan 8.280 nan 0.000 0.455 111 I N 2.837 123.530 120.570 0.205 0.000 2.752 111 I HA -0.074 4.091 4.170 -0.010 0.000 0.287 111 I C -0.091 176.128 176.117 0.170 0.000 1.188 111 I CA 0.460 61.839 61.300 0.132 0.000 1.427 111 I CB 0.277 38.298 38.000 0.035 0.000 1.365 111 I HN 0.567 nan 8.210 nan 0.000 0.585 112 C N 7.798 127.187 119.300 0.149 0.000 2.364 112 C HA 0.432 4.886 4.460 -0.010 0.000 0.324 112 C C -0.458 174.595 174.990 0.105 0.000 1.234 112 C CA -0.733 58.380 59.018 0.158 0.000 1.417 112 C CB 0.238 28.143 27.740 0.275 0.000 2.101 112 C HN 0.610 nan 8.230 nan 0.000 0.466 113 F N 6.765 126.663 119.950 -0.087 0.000 2.361 113 F HA 0.605 5.126 4.527 -0.010 0.000 0.364 113 F C -0.251 175.421 175.800 -0.213 0.000 1.120 113 F CA -0.465 57.461 58.000 -0.123 0.000 1.102 113 F CB 1.081 39.989 39.000 -0.153 0.000 1.183 113 F HN 0.402 nan 8.300 nan 0.000 0.476 114 V N 8.127 127.889 119.914 -0.254 0.000 2.364 114 V HA 0.234 4.348 4.120 -0.010 0.000 0.272 114 V C 0.268 176.186 176.094 -0.294 0.000 1.036 114 V CA -0.619 61.453 62.300 -0.379 0.000 0.880 114 V CB 1.238 32.615 31.823 -0.743 0.000 0.991 114 V HN 0.794 nan 8.190 nan 0.000 0.460 115 M N 4.142 123.703 119.600 -0.064 0.000 2.108 115 M HA 0.336 4.810 4.480 -0.010 0.000 0.354 115 M C -0.161 176.140 176.300 0.001 0.000 1.229 115 M CA -0.472 54.908 55.300 0.133 0.000 1.081 115 M CB 0.758 33.593 32.600 0.391 0.000 1.606 115 M HN 0.669 nan 8.290 nan 0.000 0.467 116 D N 3.197 123.556 120.400 -0.069 0.000 2.414 116 D HA 0.100 4.734 4.640 -0.010 0.000 0.242 116 D C -0.728 175.548 176.300 -0.040 0.000 1.129 116 D CA 0.518 54.450 54.000 -0.114 0.000 0.885 116 D CB 0.993 41.667 40.800 -0.211 0.000 1.198 116 D HN 0.536 nan 8.370 nan 0.000 0.437 117 T N 3.780 118.292 114.554 -0.070 0.000 2.753 117 T HA 0.248 4.592 4.350 -0.010 0.000 0.297 117 T C -0.052 174.575 174.700 -0.122 0.000 0.981 117 T CA -0.803 61.257 62.100 -0.067 0.000 0.956 117 T CB 0.276 69.104 68.868 -0.067 0.000 0.936 117 T HN 0.338 nan 8.240 nan 0.000 0.463 118 R N 2.173 122.615 120.500 -0.096 0.000 2.486 118 R HA 0.267 4.601 4.340 -0.010 0.000 0.304 118 R C 1.245 177.509 176.300 -0.059 0.000 0.913 118 R CA 0.689 56.737 56.100 -0.086 0.000 1.124 118 R CB -0.773 29.488 30.300 -0.066 0.000 0.891 118 R HN 0.871 nan 8.270 nan 0.000 0.410 119 G N 1.540 110.282 108.800 -0.097 0.000 2.205 119 G HA2 -0.327 3.627 3.960 -0.010 0.000 0.261 119 G HA3 -0.327 3.627 3.960 -0.010 0.000 0.261 119 G C 0.385 175.254 174.900 -0.052 0.000 0.980 119 G CA 0.615 45.701 45.100 -0.024 0.000 0.632 119 G HN 0.690 nan 8.290 nan 0.000 0.533 120 Q N -0.892 118.720 119.800 -0.313 0.000 3.050 120 Q HA 0.467 4.801 4.340 -0.010 0.000 0.256 120 Q C 1.764 177.635 176.000 -0.215 0.000 1.161 120 Q CA -0.092 55.448 55.803 -0.439 0.000 0.329 120 Q CB -0.326 27.947 28.738 -0.774 0.000 5.721 120 Q HN 1.365 nan 8.270 nan 0.000 0.326 121 G N 0.613 109.258 108.800 -0.260 0.000 2.341 121 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.292 121 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.292 121 G C 0.181 174.976 174.900 -0.174 0.000 1.021 121 G CA 0.742 45.705 45.100 -0.230 0.000 0.905 121 G HN 0.295 nan 8.290 nan 0.000 0.508 122 S N -2.026 113.590 115.700 -0.140 0.000 2.911 122 S HA 0.398 4.862 4.470 -0.010 0.000 0.261 122 S C 1.795 176.381 174.600 -0.024 0.000 1.021 122 S CA 0.693 58.853 58.200 -0.067 0.000 1.222 122 S CB 0.792 63.978 63.200 -0.025 0.000 1.171 122 S HN 1.002 nan 8.310 nan 0.000 0.669 123 G N 1.254 110.034 108.800 -0.034 0.000 2.692 123 G HA2 0.123 4.077 3.960 -0.010 0.000 0.209 123 G HA3 0.123 4.077 3.960 -0.010 0.000 0.209 123 G C 0.995 176.001 174.900 0.177 0.000 1.166 123 G CA 0.434 45.591 45.100 0.096 0.000 0.844 123 G HN 0.591 nan 8.290 nan 0.000 0.596 124 W N -1.580 119.746 121.300 0.043 0.000 2.592 124 W HA 0.636 5.290 4.660 -0.010 0.000 0.306 124 W C -1.114 175.434 176.519 0.049 0.000 0.991 124 W CA -0.236 57.137 57.345 0.047 0.000 1.430 124 W CB 0.494 29.987 29.460 0.055 0.000 1.017 124 W HN 0.038 nan 8.180 nan 0.000 0.557 125 L N 3.149 124.053 121.223 -0.532 0.000 2.543 125 L HA 0.332 4.666 4.340 -0.010 0.000 0.265 125 L C 0.038 176.692 176.870 -0.360 0.000 0.945 125 L CA -1.139 53.439 54.840 -0.436 0.000 0.869 125 L CB 1.806 43.429 42.059 -0.727 0.000 1.294 125 L HN 0.091 nan 8.230 nan 0.000 0.405 126 K N 2.466 122.733 120.400 -0.221 0.000 2.380 126 K HA 0.671 4.985 4.320 -0.010 0.000 0.267 126 K C -0.005 176.475 176.600 -0.201 0.000 0.990 126 K CA 0.128 56.298 56.287 -0.194 0.000 0.946 126 K CB 0.637 33.033 32.500 -0.174 0.000 0.937 126 K HN 0.672 nan 8.250 nan 0.000 0.491 127 G N 0.396 109.089 108.800 -0.179 0.000 2.680 127 G HA2 0.325 4.279 3.960 -0.010 0.000 0.290 127 G HA3 0.325 4.279 3.960 -0.010 0.000 0.290 127 G C -1.019 173.784 174.900 -0.161 0.000 1.355 127 G CA -0.717 44.277 45.100 -0.177 0.000 0.903 127 G HN 0.677 nan 8.290 nan 0.000 0.474 128 D N -0.422 119.871 120.400 -0.178 0.000 2.525 128 D HA 0.141 4.775 4.640 -0.010 0.000 0.231 128 D C 0.139 176.342 176.300 -0.162 0.000 1.216 128 D CA 0.386 54.288 54.000 -0.164 0.000 0.813 128 D CB 1.238 41.924 40.800 -0.191 0.000 1.108 128 D HN 0.248 nan 8.370 nan 0.000 0.524 129 T N 3.523 117.976 114.554 -0.168 0.000 2.758 129 T HA 0.398 4.743 4.350 -0.010 0.000 0.285 129 T C -2.485 172.106 174.700 -0.181 0.000 0.981 129 T CA -1.327 60.678 62.100 -0.157 0.000 0.965 129 T CB 2.530 71.310 68.868 -0.147 0.000 0.927 129 T HN -0.087 nan 8.240 nan 0.000 0.448 130 P HA 0.356 nan 4.420 nan 0.000 0.276 130 P C -0.462 176.560 177.300 -0.463 0.000 1.261 130 P CA -0.544 62.320 63.100 -0.393 0.000 0.800 130 P CB 0.750 32.116 31.700 -0.557 0.000 1.066 131 D N -0.569 119.615 120.400 -0.359 0.000 2.348 131 D HA 0.283 4.917 4.640 -0.010 0.000 0.249 131 D C -1.175 174.870 176.300 -0.425 0.000 1.110 131 D CA -0.092 53.774 54.000 -0.223 0.000 0.967 131 D CB 0.287 41.083 40.800 -0.006 0.000 1.139 131 D HN 0.226 nan 8.370 nan 0.000 0.466 132 Y N 0.875 121.156 120.300 -0.033 0.000 2.475 132 Y HA 0.297 4.841 4.550 -0.010 0.000 0.343 132 Y C -1.962 173.929 175.900 -0.014 0.000 1.068 132 Y CA -1.896 56.189 58.100 -0.025 0.000 1.307 132 Y CB 1.200 39.642 38.460 -0.030 0.000 1.097 132 Y HN 0.148 nan 8.280 nan 0.000 0.530 133 P HA 0.003 nan 4.420 nan 0.000 0.269 133 P C -0.118 177.224 177.300 0.071 0.000 1.215 133 P CA -0.094 63.037 63.100 0.053 0.000 0.780 133 P CB 1.198 32.909 31.700 0.018 0.000 0.898 134 E N 1.667 121.902 120.200 0.057 0.000 1.858 134 E HA 0.135 4.479 4.350 -0.010 0.000 0.278 134 E C 1.442 178.067 176.600 0.043 0.000 1.172 134 E CA 0.556 56.995 56.400 0.065 0.000 1.127 134 E CB -0.902 28.838 29.700 0.068 0.000 1.084 134 E HN 0.732 nan 8.360 nan 0.000 0.455 135 G N 4.798 113.623 108.800 0.041 0.000 2.677 135 G HA2 -0.306 3.649 3.960 -0.010 0.000 0.321 135 G HA3 -0.306 3.649 3.960 -0.010 0.000 0.321 135 G C -1.751 173.161 174.900 0.020 0.000 1.181 135 G CA -0.129 44.988 45.100 0.029 0.000 0.965 135 G HN 0.506 nan 8.290 nan 0.000 0.548 136 P HA 0.514 nan 4.420 nan 0.000 0.276 136 P C -0.451 176.855 177.300 0.009 0.000 1.230 136 P CA -0.176 62.932 63.100 0.012 0.000 0.776 136 P CB 1.447 33.156 31.700 0.014 0.000 0.888 137 V N 3.943 123.859 119.914 0.002 0.000 2.284 137 V HA 0.070 4.185 4.120 -0.010 0.000 0.260 137 V C 0.509 176.606 176.094 0.005 0.000 1.084 137 V CA -0.484 61.813 62.300 -0.006 0.000 0.894 137 V CB -0.099 31.710 31.823 -0.023 0.000 1.119 137 V HN 0.514 nan 8.190 nan 0.000 0.484 138 D N 5.637 126.046 120.400 0.015 0.000 2.406 138 D HA 0.096 4.730 4.640 -0.010 0.000 0.234 138 D C -2.017 174.320 176.300 0.061 0.000 1.196 138 D CA -0.733 53.288 54.000 0.036 0.000 0.881 138 D CB 0.285 41.108 40.800 0.039 0.000 1.205 138 D HN 0.300 nan 8.370 nan 0.000 0.453 139 P HA -0.036 nan 4.420 nan 0.000 0.261 139 P C -0.585 176.872 177.300 0.262 0.000 1.165 139 P CA 0.616 63.809 63.100 0.155 0.000 0.759 139 P CB 0.184 31.994 31.700 0.183 0.000 0.772 140 Q N 1.544 121.500 119.800 0.259 0.000 2.534 140 Q HA 0.446 4.780 4.340 -0.010 0.000 0.290 140 Q C -1.527 174.670 176.000 0.329 0.000 0.991 140 Q CA -1.112 54.893 55.803 0.337 0.000 0.783 140 Q CB 0.830 29.633 28.738 0.107 0.000 1.470 140 Q HN 0.260 nan 8.270 nan 0.000 0.406 141 Y N 1.667 122.156 120.300 0.314 0.000 2.346 141 Y HA 0.337 4.882 4.550 -0.009 0.000 0.330 141 Y C -2.162 173.786 175.900 0.081 0.000 1.178 141 Y CA -1.711 56.512 58.100 0.206 0.000 1.331 141 Y CB 0.999 39.617 38.460 0.263 0.000 1.253 141 Y HN 0.529 nan 8.280 nan 0.000 0.529 142 P HA 0.142 nan 4.420 nan 0.000 0.259 142 P C -0.100 177.135 177.300 -0.107 0.000 1.163 142 P CA 1.752 64.651 63.100 -0.335 0.000 0.760 142 P CB -0.015 31.419 31.700 -0.444 0.000 0.762 143 G N 2.094 110.742 108.800 -0.254 0.000 2.318 143 G HA2 -0.091 3.863 3.960 -0.010 0.000 0.367 143 G HA3 -0.091 3.863 3.960 -0.010 0.000 0.367 143 G C -0.303 174.230 174.900 -0.612 0.000 1.260 143 G CA -0.708 44.220 45.100 -0.287 0.000 1.055 143 G HN 0.273 nan 8.290 nan 0.000 0.484 144 F N 0.065 120.019 119.950 0.007 0.000 2.727 144 F HA 0.328 4.849 4.527 -0.010 0.000 0.302 144 F C 2.717 178.454 175.800 -0.106 0.000 1.107 144 F CA 0.152 57.931 58.000 -0.369 0.000 1.277 144 F CB 0.154 38.668 39.000 -0.809 0.000 1.079 144 F HN 0.181 nan 8.300 nan 0.000 0.594 145 M N 0.050 119.874 119.600 0.372 0.000 2.229 145 M HA -0.049 4.425 4.480 -0.010 0.000 0.264 145 M C 1.866 178.338 176.300 0.287 0.000 1.063 145 M CA 1.639 57.198 55.300 0.432 0.000 1.114 145 M CB -1.681 31.151 32.600 0.387 0.000 1.387 145 M HN 0.226 nan 8.290 nan 0.000 0.420 146 T N -3.198 111.416 114.554 0.099 0.000 3.129 146 T HA 0.196 4.540 4.350 -0.010 0.000 0.267 146 T C 0.731 175.366 174.700 -0.109 0.000 1.018 146 T CA -0.453 61.566 62.100 -0.135 0.000 0.903 146 T CB 0.086 68.736 68.868 -0.364 0.000 1.067 146 T HN 0.244 nan 8.240 nan 0.000 0.549 147 R N 1.474 121.948 120.500 -0.043 0.000 2.357 147 R HA 0.406 4.740 4.340 -0.010 0.000 0.330 147 R C 1.200 177.499 176.300 -0.003 0.000 1.102 147 R CA 1.056 57.105 56.100 -0.084 0.000 0.974 147 R CB -0.851 29.329 30.300 -0.200 0.000 1.002 147 R HN 0.533 nan 8.270 nan 0.000 0.463 148 G N 4.327 113.132 108.800 0.007 0.000 2.136 148 G HA2 -0.282 3.672 3.960 -0.010 0.000 0.242 148 G HA3 -0.282 3.672 3.960 -0.010 0.000 0.242 148 G C 0.485 175.432 174.900 0.078 0.000 0.989 148 G CA 0.197 45.325 45.100 0.045 0.000 0.682 148 G HN 0.716 nan 8.290 nan 0.000 0.522 149 I N 0.114 120.668 120.570 -0.026 0.000 3.083 149 I HA 0.094 4.258 4.170 -0.010 0.000 0.273 149 I C 2.122 178.085 176.117 -0.256 0.000 1.297 149 I CA 0.701 61.848 61.300 -0.255 0.000 1.452 149 I CB 0.009 37.711 38.000 -0.497 0.000 1.078 149 I HN 0.355 nan 8.210 nan 0.000 0.484 150 L N -0.008 121.136 121.223 -0.132 0.000 2.599 150 L HA 0.116 4.450 4.340 -0.010 0.000 0.230 150 L C -0.173 176.666 176.870 -0.051 0.000 1.141 150 L CA 0.190 54.987 54.840 -0.071 0.000 0.877 150 L CB -0.355 41.694 42.059 -0.017 0.000 1.009 150 L HN 0.228 nan 8.230 nan 0.000 0.447 151 D N -1.025 119.342 120.400 -0.055 0.000 2.931 151 D HA 0.158 4.792 4.640 -0.010 0.000 0.215 151 D C -2.219 174.059 176.300 -0.036 0.000 1.297 151 D CA -1.486 52.486 54.000 -0.046 0.000 0.892 151 D CB 2.094 42.885 40.800 -0.015 0.000 1.642 151 D HN -0.338 nan 8.370 nan 0.000 0.560 152 P HA -0.085 nan 4.420 nan 0.000 0.221 152 P C 1.041 178.461 177.300 0.200 0.000 1.145 152 P CA 0.766 63.826 63.100 -0.066 0.000 0.795 152 P CB 0.363 31.504 31.700 -0.932 0.000 0.775 153 R N -0.279 120.306 120.500 0.142 0.000 2.148 153 R HA -0.019 4.315 4.340 -0.010 0.000 0.223 153 R C 2.036 178.407 176.300 0.118 0.000 1.088 153 R CA 1.858 58.075 56.100 0.195 0.000 0.985 153 R CB -0.876 29.496 30.300 0.119 0.000 0.880 153 R HN 0.336 nan 8.270 nan 0.000 0.451 154 T N -3.362 111.241 114.554 0.082 0.000 3.086 154 T HA 0.021 4.365 4.350 -0.010 0.000 0.250 154 T C 0.282 174.997 174.700 0.026 0.000 1.074 154 T CA -0.332 61.792 62.100 0.041 0.000 0.988 154 T CB -0.099 68.789 68.868 0.033 0.000 0.988 154 T HN 0.016 nan 8.240 nan 0.000 0.530 155 Y N 2.318 122.542 120.300 -0.126 0.000 2.442 155 Y HA 0.239 4.784 4.550 -0.008 0.000 0.330 155 Y C 1.306 177.023 175.900 -0.305 0.000 1.129 155 Y CA -2.242 55.708 58.100 -0.250 0.000 1.365 155 Y CB 0.307 38.491 38.460 -0.461 0.000 1.233 155 Y HN 0.201 nan 8.280 nan 0.000 0.529 156 Y N 4.966 124.713 120.300 -0.922 0.000 2.102 156 Y HA -0.383 4.161 4.550 -0.010 0.000 0.280 156 Y C 1.239 176.588 175.900 -0.919 0.000 1.178 156 Y CA 2.333 59.921 58.100 -0.853 0.000 1.146 156 Y CB -0.639 37.325 38.460 -0.828 0.000 0.968 156 Y HN 0.744 nan 8.280 nan 0.000 0.504 157 Y N 0.157 119.695 120.300 -1.271 0.000 2.571 157 Y HA -0.039 4.505 4.550 -0.010 0.000 0.294 157 Y C 2.660 178.065 175.900 -0.826 0.000 1.141 157 Y CA 1.184 58.589 58.100 -1.157 0.000 1.308 157 Y CB -0.457 37.321 38.460 -1.137 0.000 1.002 157 Y HN 0.132 nan 8.280 nan 0.000 0.551 158 R N 0.750 121.050 120.500 -0.335 0.000 2.081 158 R HA -0.154 4.180 4.340 -0.010 0.000 0.235 158 R C 2.038 178.292 176.300 -0.077 0.000 1.131 158 R CA 1.470 57.697 56.100 0.211 0.000 0.960 158 R CB -0.014 30.414 30.300 0.213 0.000 0.856 158 R HN 0.277 nan 8.270 nan 0.000 0.436 159 R N -0.188 119.995 120.500 -0.527 0.000 2.073 159 R HA -0.043 4.291 4.340 -0.010 0.000 0.229 159 R C 2.341 178.476 176.300 -0.274 0.000 1.120 159 R CA 1.398 57.122 56.100 -0.627 0.000 0.967 159 R CB -0.337 29.493 30.300 -0.783 0.000 0.862 159 R HN 0.096 nan 8.270 nan 0.000 0.436 160 V N 0.972 120.638 119.914 -0.413 0.000 2.343 160 V HA -0.227 3.887 4.120 -0.010 0.000 0.247 160 V C 2.139 178.339 176.094 0.178 0.000 1.051 160 V CA 1.657 63.838 62.300 -0.198 0.000 1.036 160 V CB -0.550 31.075 31.823 -0.329 0.000 0.654 160 V HN 0.129 nan 8.190 nan 0.000 0.451 161 F N 0.953 120.924 119.950 0.035 0.000 2.186 161 F HA -0.105 4.415 4.527 -0.011 0.000 0.299 161 F C 2.616 178.438 175.800 0.036 0.000 1.090 161 F CA 1.481 59.489 58.000 0.013 0.000 1.307 161 F CB -1.818 37.241 39.000 0.098 0.000 1.019 161 F HN 0.164 nan 8.300 nan 0.000 0.489 162 T N -0.326 114.445 114.554 0.361 0.000 2.737 162 T HA -0.160 4.184 4.350 -0.010 0.000 0.265 162 T C 1.496 176.332 174.700 0.227 0.000 1.038 162 T CA 1.565 63.847 62.100 0.303 0.000 1.144 162 T CB -0.361 68.748 68.868 0.402 0.000 0.866 162 T HN 0.081 nan 8.240 nan 0.000 0.434 163 D N 1.617 122.142 120.400 0.208 0.000 2.133 163 D HA -0.112 4.522 4.640 -0.010 0.000 0.192 163 D C 2.309 178.799 176.300 0.317 0.000 1.001 163 D CA 1.492 55.647 54.000 0.259 0.000 0.844 163 D CB -0.537 40.367 40.800 0.173 0.000 0.944 163 D HN 0.436 nan 8.370 nan 0.000 0.447 164 A N 0.350 123.271 122.820 0.168 0.000 1.930 164 A HA -0.100 4.214 4.320 -0.010 0.000 0.217 164 A C 2.536 180.140 177.584 0.033 0.000 1.175 164 A CA 1.033 53.105 52.037 0.058 0.000 0.627 164 A CB -0.614 18.154 19.000 -0.387 0.000 0.815 164 A HN 0.159 nan 8.150 nan 0.000 0.443 165 V N 0.215 120.132 119.914 0.005 0.000 2.358 165 V HA -0.199 3.915 4.120 -0.010 0.000 0.246 165 V C 2.671 178.760 176.094 -0.008 0.000 1.047 165 V CA 1.851 64.141 62.300 -0.015 0.000 1.035 165 V CB -0.709 31.113 31.823 -0.002 0.000 0.658 165 V HN 0.459 nan 8.190 nan 0.000 0.452 166 R N 0.214 120.752 120.500 0.064 0.000 2.115 166 R HA -0.023 4.311 4.340 -0.010 0.000 0.230 166 R C 2.322 178.493 176.300 -0.215 0.000 1.111 166 R CA 1.365 57.502 56.100 0.063 0.000 0.976 166 R CB -0.967 29.500 30.300 0.277 0.000 0.870 166 R HN 0.536 nan 8.270 nan 0.000 0.445 167 A N 0.739 123.336 122.820 -0.372 0.000 1.933 167 A HA -0.094 4.220 4.320 -0.010 0.000 0.218 167 A C 2.389 179.410 177.584 -0.938 0.000 1.175 167 A CA 1.367 52.808 52.037 -0.994 0.000 0.628 167 A CB -0.378 18.337 19.000 -0.475 0.000 0.814 167 A HN 0.101 nan 8.150 nan 0.000 0.444 168 V N 0.194 119.829 119.914 -0.466 0.000 2.427 168 V HA -0.184 3.930 4.120 -0.010 0.000 0.248 168 V C 2.424 178.349 176.094 -0.282 0.000 1.051 168 V CA 1.878 63.965 62.300 -0.355 0.000 1.048 168 V CB -0.735 30.989 31.823 -0.165 0.000 0.666 168 V HN 0.497 nan 8.190 nan 0.000 0.456 169 E N 0.730 120.799 120.200 -0.219 0.000 2.072 169 E HA -0.155 4.190 4.350 -0.010 0.000 0.191 169 E C 2.406 178.937 176.600 -0.116 0.000 0.985 169 E CA 1.498 57.825 56.400 -0.123 0.000 0.801 169 E CB -0.450 29.216 29.700 -0.058 0.000 0.750 169 E HN 0.575 nan 8.360 nan 0.000 0.452 170 A N 1.640 124.320 122.820 -0.234 0.000 1.902 170 A HA -0.077 4.237 4.320 -0.010 0.000 0.217 170 A C 2.448 180.094 177.584 0.104 0.000 1.181 170 A CA 2.021 54.008 52.037 -0.083 0.000 0.623 170 A CB -0.595 18.233 19.000 -0.286 0.000 0.818 170 A HN 0.266 nan 8.150 nan 0.000 0.443 171 A N -0.002 122.647 122.820 -0.286 0.000 1.883 171 A HA 0.114 4.428 4.320 -0.010 0.000 0.217 171 A C 2.506 180.107 177.584 0.029 0.000 1.186 171 A CA 2.238 54.225 52.037 -0.083 0.000 0.624 171 A CB -1.120 17.648 19.000 -0.387 0.000 0.822 171 A HN 1.159 nan 8.150 nan 0.000 0.444 172 A N 0.219 123.013 122.820 -0.044 0.000 2.024 172 A HA -0.089 4.225 4.320 -0.010 0.000 0.220 172 A C 2.412 180.013 177.584 0.027 0.000 1.164 172 A CA 2.232 54.260 52.037 -0.015 0.000 0.643 172 A CB -0.892 18.083 19.000 -0.042 0.000 0.806 172 A HN 1.085 nan 8.150 nan 0.000 0.451 173 S N -1.584 114.166 115.700 0.083 0.000 2.481 173 S HA 0.036 4.500 4.470 -0.010 0.000 0.231 173 S C 0.496 175.126 174.600 0.050 0.000 0.996 173 S CA -0.113 58.148 58.200 0.101 0.000 0.942 173 S CB -0.549 62.770 63.200 0.198 0.000 0.768 173 S HN 0.330 nan 8.310 nan 0.000 0.520 174 F N 4.103 123.952 119.950 -0.168 0.000 2.504 174 F HA 0.356 4.878 4.527 -0.010 0.000 0.369 174 F C -1.696 173.957 175.800 -0.245 0.000 1.082 174 F CA -2.353 55.403 58.000 -0.407 0.000 1.216 174 F CB 1.043 39.681 39.000 -0.604 0.000 1.108 174 F HN -0.005 nan 8.300 nan 0.000 0.554 175 P HA -0.174 nan 4.420 nan 0.000 0.220 175 P C 0.401 177.541 177.300 -0.267 0.000 1.148 175 P CA 1.477 64.325 63.100 -0.421 0.000 0.803 175 P CB 0.076 31.505 31.700 -0.452 0.000 0.782 176 Q N -1.027 118.627 119.800 -0.244 0.000 2.360 176 Q HA 0.126 4.460 4.340 -0.010 0.000 0.202 176 Q C 0.046 176.087 176.000 0.068 0.000 0.915 176 Q CA -0.025 55.767 55.803 -0.018 0.000 0.943 176 Q CB 0.323 29.118 28.738 0.094 0.000 1.064 176 Q HN 0.079 nan 8.270 nan 0.000 0.511 177 V N 2.470 122.438 119.914 0.090 0.000 2.432 177 V HA 0.023 4.137 4.120 -0.010 0.000 0.271 177 V C 0.003 176.084 176.094 -0.021 0.000 1.046 177 V CA -0.497 61.833 62.300 0.049 0.000 0.945 177 V CB 1.139 33.004 31.823 0.070 0.000 0.992 177 V HN 0.127 nan 8.190 nan 0.000 0.471 178 D N 4.332 124.700 120.400 -0.054 0.000 2.338 178 D HA 0.085 4.720 4.640 -0.010 0.000 0.255 178 D C 1.030 177.267 176.300 -0.105 0.000 1.237 178 D CA 0.216 54.161 54.000 -0.092 0.000 0.883 178 D CB 1.222 41.941 40.800 -0.135 0.000 1.087 178 D HN 0.593 nan 8.370 nan 0.000 0.485 179 Q N 2.241 121.989 119.800 -0.085 0.000 2.436 179 Q HA -0.065 4.269 4.340 -0.010 0.000 0.209 179 Q C 0.708 176.652 176.000 -0.093 0.000 0.965 179 Q CA 0.589 56.346 55.803 -0.076 0.000 0.910 179 Q CB 0.511 29.217 28.738 -0.053 0.000 0.980 179 Q HN 0.514 nan 8.270 nan 0.000 0.491 180 E N 0.424 120.544 120.200 -0.132 0.000 2.481 180 E HA 0.003 4.348 4.350 -0.010 0.000 0.195 180 E C 0.365 176.771 176.600 -0.322 0.000 1.047 180 E CA 0.417 56.721 56.400 -0.160 0.000 0.867 180 E CB 0.345 29.959 29.700 -0.143 0.000 0.858 180 E HN 0.226 nan 8.360 nan 0.000 0.513 181 R N 0.552 120.814 120.500 -0.397 0.000 2.795 181 R HA 0.383 4.717 4.340 -0.010 0.000 0.320 181 R C -0.265 175.919 176.300 -0.194 0.000 1.223 181 R CA -0.140 55.538 56.100 -0.703 0.000 1.305 181 R CB 0.566 30.300 30.300 -0.942 0.000 1.318 181 R HN -0.042 nan 8.270 nan 0.000 0.636 182 I N 1.665 122.202 120.570 -0.055 0.000 2.304 182 I HA 0.217 4.381 4.170 -0.010 0.000 0.291 182 I C -0.002 176.160 176.117 0.075 0.000 1.018 182 I CA -0.773 60.529 61.300 0.003 0.000 1.260 182 I CB 1.591 39.567 38.000 -0.039 0.000 1.390 182 I HN -0.141 nan 8.210 nan 0.000 0.475 183 V N 7.332 127.274 119.914 0.047 0.000 2.472 183 V HA 0.450 4.564 4.120 -0.010 0.000 0.290 183 V C 0.115 176.149 176.094 -0.101 0.000 1.037 183 V CA -0.714 61.585 62.300 -0.001 0.000 0.908 183 V CB 1.755 33.526 31.823 -0.086 0.000 0.985 183 V HN 0.527 nan 8.190 nan 0.000 0.454 184 I N 1.729 122.259 120.570 -0.066 0.000 2.377 184 I HA 0.970 5.134 4.170 -0.010 0.000 0.293 184 I C -0.100 175.977 176.117 -0.067 0.000 0.987 184 I CA -0.551 60.715 61.300 -0.056 0.000 1.185 184 I CB 1.687 39.734 38.000 0.077 0.000 1.341 184 I HN 0.630 nan 8.210 nan 0.000 0.455 185 A N 4.099 126.869 122.820 -0.082 0.000 2.486 185 A HA 0.990 5.304 4.320 -0.010 0.000 0.300 185 A C -0.395 177.236 177.584 0.079 0.000 1.048 185 A CA -0.303 51.705 52.037 -0.049 0.000 0.696 185 A CB 1.722 20.651 19.000 -0.118 0.000 1.278 185 A HN 1.257 nan 8.150 nan 0.000 0.405 186 G N -0.316 108.542 108.800 0.095 0.000 2.616 186 G HA2 0.671 4.625 3.960 -0.010 0.000 0.294 186 G HA3 0.671 4.625 3.960 -0.010 0.000 0.294 186 G C -0.402 174.564 174.900 0.110 0.000 1.489 186 G CA 0.294 45.493 45.100 0.164 0.000 0.836 186 G HN 1.432 nan 8.290 nan 0.000 0.527 190 G N 0.588 109.596 108.800 0.347 0.000 2.442 190 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.219 190 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.219 190 G C 1.102 176.127 174.900 0.209 0.000 1.141 190 G CA 1.214 46.500 45.100 0.309 0.000 0.763 190 G HN 0.464 nan 8.290 nan 0.000 0.554 191 G N 0.572 109.475 108.800 0.172 0.000 2.408 191 G HA2 0.116 4.070 3.960 -0.010 0.000 0.217 191 G HA3 0.116 4.070 3.960 -0.010 0.000 0.217 191 G C 1.731 176.650 174.900 0.032 0.000 1.150 191 G CA 1.283 46.427 45.100 0.073 0.000 0.776 191 G HN 0.569 nan 8.290 nan 0.000 0.542 192 G N 0.989 109.852 108.800 0.104 0.000 2.403 192 G HA2 -0.095 3.859 3.960 -0.010 0.000 0.216 192 G HA3 -0.095 3.859 3.960 -0.010 0.000 0.216 192 G C 1.757 176.547 174.900 -0.182 0.000 1.154 192 G CA 0.677 45.802 45.100 0.041 0.000 0.784 192 G HN 0.427 nan 8.290 nan 0.000 0.538 193 I N 1.537 122.017 120.570 -0.149 0.000 2.163 193 I HA -0.224 3.940 4.170 -0.010 0.000 0.243 193 I C 3.311 179.033 176.117 -0.658 0.000 1.085 193 I CA 1.145 62.150 61.300 -0.492 0.000 1.347 193 I CB -0.272 37.534 38.000 -0.322 0.000 1.044 193 I HN 0.235 nan 8.210 nan 0.000 0.408 194 A N 0.554 123.161 122.820 -0.355 0.000 1.908 194 A HA -0.221 4.093 4.320 -0.010 0.000 0.218 194 A C 2.248 179.682 177.584 -0.251 0.000 1.181 194 A CA 1.578 53.495 52.037 -0.199 0.000 0.627 194 A CB -0.802 18.212 19.000 0.025 0.000 0.818 194 A HN 0.371 nan 8.150 nan 0.000 0.445 195 L N -0.323 120.752 121.223 -0.246 0.000 2.046 195 L HA -0.054 4.280 4.340 -0.010 0.000 0.208 195 L C 2.743 179.409 176.870 -0.341 0.000 1.077 195 L CA 1.977 56.725 54.840 -0.153 0.000 0.747 195 L CB -0.987 41.061 42.059 -0.019 0.000 0.896 195 L HN 0.374 nan 8.230 nan 0.000 0.432 196 A N -1.218 121.120 122.820 -0.803 0.000 1.883 196 A HA -0.176 4.138 4.320 -0.010 0.000 0.217 196 A C 2.262 179.263 177.584 -0.972 0.000 1.186 196 A CA 2.129 53.219 52.037 -1.578 0.000 0.624 196 A CB -1.079 16.561 19.000 -2.267 0.000 0.822 196 A HN 0.282 nan 8.150 nan 0.000 0.444 197 V N 1.154 120.671 119.914 -0.662 0.000 2.407 197 V HA -0.244 3.870 4.120 -0.010 0.000 0.248 197 V C 2.929 178.897 176.094 -0.210 0.000 1.055 197 V CA 2.251 64.325 62.300 -0.377 0.000 1.049 197 V CB -1.081 30.580 31.823 -0.270 0.000 0.662 197 V HN 0.826 nan 8.190 nan 0.000 0.455 198 S N 1.113 116.722 115.700 -0.152 0.000 2.419 198 S HA -0.152 4.312 4.470 -0.010 0.000 0.235 198 S C 1.902 176.497 174.600 -0.009 0.000 1.019 198 S CA 1.466 59.658 58.200 -0.012 0.000 0.982 198 S CB -0.371 62.901 63.200 0.121 0.000 0.789 198 S HN 0.607 nan 8.310 nan 0.000 0.490 199 A N 0.836 123.620 122.820 -0.060 0.000 2.014 199 A HA 0.516 4.830 4.320 -0.010 0.000 0.210 199 A C 2.090 179.668 177.584 -0.010 0.000 1.188 199 A CA 0.317 52.362 52.037 0.014 0.000 0.731 199 A CB -0.268 18.835 19.000 0.172 0.000 0.858 199 A HN 0.495 nan 8.150 nan 0.000 0.464 200 L N -0.923 120.231 121.223 -0.115 0.000 2.463 200 L HA 0.162 4.496 4.340 -0.010 0.000 0.219 200 L C 1.195 178.038 176.870 -0.045 0.000 1.088 200 L CA 0.187 54.975 54.840 -0.086 0.000 0.849 200 L CB 0.209 42.143 42.059 -0.208 0.000 1.012 200 L HN 0.287 nan 8.230 nan 0.000 0.468 201 S N -0.201 115.463 115.700 -0.060 0.000 2.554 201 S HA 0.232 4.696 4.470 -0.010 0.000 0.278 201 S C 0.901 175.495 174.600 -0.011 0.000 1.242 201 S CA -0.616 57.564 58.200 -0.034 0.000 1.051 201 S CB 0.894 64.066 63.200 -0.046 0.000 0.986 201 S HN 0.057 nan 8.310 nan 0.000 0.502 202 K N 2.993 123.392 120.400 -0.003 0.000 2.367 202 K HA 0.207 4.521 4.320 -0.010 0.000 0.194 202 K C 0.979 177.580 176.600 0.001 0.000 1.027 202 K CA 0.167 56.457 56.287 0.005 0.000 1.075 202 K CB 0.182 32.688 32.500 0.009 0.000 0.845 202 K HN 0.513 nan 8.250 nan 0.000 0.529 203 K N 0.799 121.193 120.400 -0.010 0.000 2.334 203 K HA 0.173 4.487 4.320 -0.010 0.000 0.195 203 K C 0.745 177.339 176.600 -0.011 0.000 1.045 203 K CA 0.016 56.293 56.287 -0.017 0.000 1.004 203 K CB 0.575 33.052 32.500 -0.037 0.000 0.837 203 K HN -0.019 nan 8.250 nan 0.000 0.510 204 A N 1.928 124.746 122.820 -0.003 0.000 2.425 204 A HA 0.107 4.421 4.320 -0.010 0.000 0.249 204 A C 0.814 178.432 177.584 0.056 0.000 1.084 204 A CA 0.136 52.184 52.037 0.018 0.000 0.781 204 A CB 0.435 19.445 19.000 0.017 0.000 1.019 204 A HN 0.004 nan 8.150 nan 0.000 0.490 205 K N 0.354 120.812 120.400 0.096 0.000 2.399 205 K HA 0.403 4.717 4.320 -0.010 0.000 0.196 205 K C 0.279 177.001 176.600 0.204 0.000 1.103 205 K CA 1.122 57.506 56.287 0.162 0.000 0.986 205 K CB 0.771 33.390 32.500 0.200 0.000 0.952 205 K HN 0.849 nan 8.250 nan 0.000 0.541 206 A N 1.055 123.981 122.820 0.177 0.000 2.594 206 A HA 0.625 4.939 4.320 -0.010 0.000 0.295 206 A C -1.934 175.699 177.584 0.081 0.000 1.071 206 A CA -0.712 51.411 52.037 0.143 0.000 0.685 206 A CB 1.413 20.477 19.000 0.107 0.000 1.285 206 A HN 0.065 nan 8.150 nan 0.000 0.405 207 L N 1.429 122.684 121.223 0.052 0.000 2.333 207 L HA 0.755 5.089 4.340 -0.010 0.000 0.280 207 L C -1.461 175.305 176.870 -0.173 0.000 1.004 207 L CA -0.392 54.407 54.840 -0.069 0.000 0.820 207 L CB 1.254 43.245 42.059 -0.112 0.000 1.247 207 L HN 0.579 nan 8.230 nan 0.000 0.416 208 L N 5.601 126.713 121.223 -0.186 0.000 2.294 208 L HA 0.478 4.812 4.340 -0.010 0.000 0.283 208 L C -0.805 175.910 176.870 -0.258 0.000 1.015 208 L CA -0.427 54.280 54.840 -0.221 0.000 0.831 208 L CB 1.527 43.524 42.059 -0.104 0.000 1.217 208 L HN 0.676 nan 8.230 nan 0.000 0.420 209 C N 3.175 122.216 119.300 -0.431 0.000 2.437 209 C HA 0.446 4.900 4.460 -0.010 0.000 0.307 209 C C -0.557 174.262 174.990 -0.286 0.000 1.093 209 C CA -0.597 58.134 59.018 -0.477 0.000 1.463 209 C CB 0.017 27.121 27.740 -1.059 0.000 1.926 209 C HN 0.676 nan 8.230 nan 0.000 0.420 210 D N 3.389 123.724 120.400 -0.108 0.000 2.168 210 D HA 0.318 4.952 4.640 -0.010 0.000 0.246 210 D C 0.788 177.105 176.300 0.028 0.000 1.050 210 D CA 0.215 54.195 54.000 -0.034 0.000 0.857 210 D CB 1.973 42.751 40.800 -0.037 0.000 1.169 210 D HN 0.976 nan 8.370 nan 0.000 0.453 211 V N -0.204 119.745 119.914 0.058 0.000 5.404 211 V HA -0.167 3.947 4.120 -0.010 0.000 0.249 211 V C -2.293 173.943 176.094 0.236 0.000 0.682 211 V CA -0.621 61.756 62.300 0.128 0.000 0.608 211 V CB -2.128 29.702 31.823 0.012 0.000 0.311 211 V HN 0.500 nan 8.190 nan 0.000 0.680 212 P HA 0.287 nan 4.420 nan 0.000 0.268 212 P C -0.342 177.176 177.300 0.364 0.000 1.204 212 P CA 0.073 63.327 63.100 0.256 0.000 0.768 212 P CB 1.050 32.878 31.700 0.213 0.000 0.842 213 F N 4.511 124.557 119.950 0.159 0.000 2.411 213 F HA 0.378 4.900 4.527 -0.009 0.000 0.324 213 F C 0.936 176.791 175.800 0.092 0.000 1.086 213 F CA -0.964 57.102 58.000 0.109 0.000 1.028 213 F CB 0.401 39.422 39.000 0.035 0.000 1.284 213 F HN 0.264 nan 8.300 nan 0.000 0.501 214 L N 1.641 122.466 121.223 -0.663 0.000 3.754 214 L HA -0.267 4.067 4.340 -0.010 0.000 0.410 214 L C -1.198 175.377 176.870 -0.491 0.000 1.230 214 L CA -0.226 54.243 54.840 -0.617 0.000 0.901 214 L CB -2.503 39.454 42.059 -0.171 0.000 1.982 214 L HN 0.524 nan 8.230 nan 0.000 0.822 215 C N -0.424 118.638 119.300 -0.396 0.000 2.482 215 C HA 0.587 5.041 4.460 -0.010 0.000 0.317 215 C C 1.045 175.960 174.990 -0.125 0.000 1.197 215 C CA -0.542 58.392 59.018 -0.140 0.000 1.432 215 C CB 1.180 28.985 27.740 0.109 0.000 2.062 215 C HN 0.554 nan 8.230 nan 0.000 0.471 216 H N 1.600 120.589 119.070 -0.136 0.000 2.672 216 H HA -0.163 4.386 4.556 -0.012 0.000 0.325 216 H C 0.392 175.700 175.328 -0.034 0.000 1.158 216 H CA 0.241 56.277 56.048 -0.019 0.000 1.134 216 H CB -1.308 28.482 29.762 0.047 0.000 1.553 216 H HN 0.757 nan 8.280 nan 0.000 0.419 217 F N 0.538 120.620 119.950 0.221 0.000 2.120 217 F HA -0.244 4.276 4.527 -0.011 0.000 0.300 217 F C 2.686 178.569 175.800 0.138 0.000 1.095 217 F CA 2.041 60.136 58.000 0.158 0.000 1.249 217 F CB -0.324 38.868 39.000 0.319 0.000 0.995 217 F HN 0.265 nan 8.300 nan 0.000 0.480 218 R N 0.626 121.316 120.500 0.317 0.000 2.081 218 R HA -0.151 4.183 4.340 -0.010 0.000 0.235 218 R C 2.252 178.477 176.300 -0.126 0.000 1.131 218 R CA 1.526 57.603 56.100 -0.037 0.000 0.960 218 R CB -0.384 29.810 30.300 -0.176 0.000 0.856 218 R HN 0.133 nan 8.270 nan 0.000 0.436 219 R N -0.024 120.294 120.500 -0.304 0.000 2.073 219 R HA 0.115 4.449 4.340 -0.010 0.000 0.229 219 R C 1.967 178.106 176.300 -0.270 0.000 1.120 219 R CA 1.673 57.525 56.100 -0.414 0.000 0.967 219 R CB -0.753 28.958 30.300 -0.981 0.000 0.862 219 R HN 0.254 nan 8.270 nan 0.000 0.436 220 A N 0.004 122.626 122.820 -0.330 0.000 1.892 220 A HA -0.134 4.180 4.320 -0.010 0.000 0.218 220 A C 2.294 179.734 177.584 -0.241 0.000 1.188 220 A CA 1.913 53.677 52.037 -0.455 0.000 0.631 220 A CB -0.852 17.400 19.000 -1.246 0.000 0.822 220 A HN 0.220 nan 8.150 nan 0.000 0.447 221 V N 0.620 120.471 119.914 -0.105 0.000 2.809 221 V HA -0.209 3.905 4.120 -0.010 0.000 0.256 221 V C 2.590 178.713 176.094 0.049 0.000 1.080 221 V CA 2.064 64.399 62.300 0.058 0.000 1.102 221 V CB -0.546 31.410 31.823 0.221 0.000 0.705 221 V HN 0.938 nan 8.190 nan 0.000 0.475 222 Q N -1.267 118.535 119.800 0.003 0.000 2.402 222 Q HA 0.078 4.412 4.340 -0.010 0.000 0.206 222 Q C 1.964 177.970 176.000 0.009 0.000 0.919 222 Q CA 0.914 56.719 55.803 0.003 0.000 0.923 222 Q CB 0.160 28.885 28.738 -0.022 0.000 1.048 222 Q HN 0.519 nan 8.270 nan 0.000 0.515 223 L N 0.845 122.074 121.223 0.010 0.000 2.221 223 L HA 0.220 4.554 4.340 -0.010 0.000 0.202 223 L C 0.682 177.610 176.870 0.096 0.000 1.074 223 L CA 0.340 55.222 54.840 0.069 0.000 0.795 223 L CB 1.158 43.271 42.059 0.090 0.000 0.960 223 L HN 0.279 nan 8.230 nan 0.000 0.458 224 V N -3.379 116.574 119.914 0.065 0.000 2.914 224 V HA 0.415 4.529 4.120 -0.010 0.000 0.314 224 V C -0.581 175.537 176.094 0.040 0.000 1.084 224 V CA -0.667 61.656 62.300 0.038 0.000 0.963 224 V CB 1.795 33.648 31.823 0.050 0.000 1.025 224 V HN 0.285 nan 8.190 nan 0.000 0.432 225 D N 0.277 120.687 120.400 0.017 0.000 2.462 225 D HA 0.130 4.764 4.640 -0.010 0.000 0.221 225 D C 0.752 177.067 176.300 0.026 0.000 1.173 225 D CA 0.501 54.512 54.000 0.019 0.000 0.831 225 D CB -0.133 40.678 40.800 0.018 0.000 1.001 225 D HN 0.874 nan 8.370 nan 0.000 0.499 226 T N -2.273 112.303 114.554 0.036 0.000 2.868 226 T HA 0.131 4.476 4.350 -0.010 0.000 0.292 226 T C 0.411 175.128 174.700 0.028 0.000 1.028 226 T CA -0.477 61.658 62.100 0.059 0.000 1.059 226 T CB 0.943 69.826 68.868 0.025 0.000 0.991 226 T HN 0.098 nan 8.240 nan 0.000 0.531 227 H N 2.163 121.244 119.070 0.020 0.000 2.629 227 H HA 0.190 4.740 4.556 -0.009 0.000 0.357 227 H C -1.455 173.770 175.328 -0.172 0.000 1.121 227 H CA -1.505 54.535 56.048 -0.013 0.000 1.406 227 H CB 1.379 31.157 29.762 0.027 0.000 1.456 227 H HN 0.561 nan 8.280 nan 0.000 0.579 228 P HA -0.008 nan 4.420 nan 0.000 0.251 228 P C 0.823 178.120 177.300 -0.005 0.000 1.223 228 P CA 0.422 63.402 63.100 -0.200 0.000 0.796 228 P CB 0.142 31.369 31.700 -0.788 0.000 1.068 229 Y N 1.412 121.817 120.300 0.175 0.000 2.193 229 Y HA -0.172 4.373 4.550 -0.008 0.000 0.285 229 Y C 2.621 178.533 175.900 0.020 0.000 1.166 229 Y CA 1.145 59.359 58.100 0.190 0.000 1.181 229 Y CB -1.670 36.918 38.460 0.214 0.000 0.976 229 Y HN -0.034 nan 8.280 nan 0.000 0.520 230 A N 0.087 122.894 122.820 -0.021 0.000 2.084 230 A HA -0.246 4.068 4.320 -0.010 0.000 0.221 230 A C 2.078 179.508 177.584 -0.256 0.000 1.161 230 A CA 1.770 53.682 52.037 -0.209 0.000 0.653 230 A CB -0.625 18.108 19.000 -0.445 0.000 0.802 230 A HN 0.584 nan 8.150 nan 0.000 0.457 231 E N -0.474 119.627 120.200 -0.167 0.000 2.110 231 E HA -0.172 4.172 4.350 -0.010 0.000 0.193 231 E C 1.736 178.332 176.600 -0.007 0.000 0.988 231 E CA 1.300 57.689 56.400 -0.019 0.000 0.804 231 E CB -0.276 29.576 29.700 0.253 0.000 0.745 231 E HN 0.768 nan 8.360 nan 0.000 0.458 232 I N 0.804 121.409 120.570 0.059 0.000 2.233 232 I HA -0.215 3.949 4.170 -0.010 0.000 0.243 232 I C 2.418 178.572 176.117 0.062 0.000 1.093 232 I CA 1.134 62.466 61.300 0.054 0.000 1.380 232 I CB -0.383 37.657 38.000 0.065 0.000 1.067 232 I HN 0.049 nan 8.210 nan 0.000 0.413 233 T N 0.931 115.511 114.554 0.043 0.000 2.665 233 T HA -0.174 4.170 4.350 -0.010 0.000 0.268 233 T C 1.718 176.399 174.700 -0.031 0.000 1.035 233 T CA 1.721 63.840 62.100 0.032 0.000 1.151 233 T CB -0.455 68.425 68.868 0.019 0.000 0.862 233 T HN 0.273 nan 8.240 nan 0.000 0.438 234 N N 0.780 119.372 118.700 -0.181 0.000 2.166 234 N HA -0.028 4.706 4.740 -0.010 0.000 0.186 234 N C 1.518 176.937 175.510 -0.153 0.000 1.019 234 N CA 0.789 53.647 53.050 -0.319 0.000 0.856 234 N CB -0.686 37.248 38.487 -0.923 0.000 0.993 234 N HN 0.398 nan 8.380 nan 0.000 0.426 235 F N 1.666 121.509 119.950 -0.178 0.000 2.095 235 F HA -0.095 4.425 4.527 -0.011 0.000 0.298 235 F C 2.022 177.880 175.800 0.097 0.000 1.104 235 F CA 1.187 59.228 58.000 0.068 0.000 1.232 235 F CB -0.292 38.761 39.000 0.090 0.000 0.987 235 F HN -0.071 nan 8.300 nan 0.000 0.475 236 L N 0.192 121.539 121.223 0.206 0.000 2.131 236 L HA -0.225 4.110 4.340 -0.010 0.000 0.210 236 L C 2.352 179.235 176.870 0.022 0.000 1.092 236 L CA 1.389 56.300 54.840 0.119 0.000 0.759 236 L CB -0.702 41.439 42.059 0.136 0.000 0.903 236 L HN 0.065 nan 8.230 nan 0.000 0.435 237 K N -0.751 119.643 120.400 -0.009 0.000 2.152 237 K HA -0.133 4.181 4.320 -0.010 0.000 0.206 237 K C 1.975 178.525 176.600 -0.083 0.000 1.048 237 K CA 1.711 57.977 56.287 -0.036 0.000 0.933 237 K CB -0.166 32.310 32.500 -0.040 0.000 0.721 237 K HN 0.338 nan 8.250 nan 0.000 0.447 238 T N -0.470 113.987 114.554 -0.162 0.000 2.925 238 T HA 0.001 4.345 4.350 -0.010 0.000 0.245 238 T C 0.614 175.089 174.700 -0.374 0.000 1.025 238 T CA 0.514 62.436 62.100 -0.296 0.000 1.149 238 T CB 0.003 68.606 68.868 -0.442 0.000 0.866 238 T HN 0.193 nan 8.240 nan 0.000 0.437 239 H N 2.448 121.336 119.070 -0.303 0.000 2.855 239 H HA 0.303 4.852 4.556 -0.011 0.000 0.238 239 H C 1.008 176.259 175.328 -0.129 0.000 1.847 239 H CA -0.044 55.833 56.048 -0.284 0.000 1.368 239 H CB 0.096 29.528 29.762 -0.550 0.000 1.758 239 H HN 0.256 nan 8.280 nan 0.000 0.546 240 R N 0.575 121.068 120.500 -0.011 0.000 2.235 240 R HA -0.081 4.253 4.340 -0.010 0.000 0.213 240 R C 1.091 177.414 176.300 0.039 0.000 1.059 240 R CA 1.055 57.164 56.100 0.015 0.000 0.997 240 R CB 0.223 30.520 30.300 -0.006 0.000 0.884 240 R HN 0.490 nan 8.270 nan 0.000 0.462 241 D N 0.090 120.516 120.400 0.042 0.000 2.349 241 D HA -0.078 4.556 4.640 -0.010 0.000 0.224 241 D C 0.776 177.115 176.300 0.064 0.000 1.029 241 D CA 0.529 54.557 54.000 0.048 0.000 0.879 241 D CB 0.190 41.013 40.800 0.039 0.000 0.906 241 D HN -0.031 nan 8.370 nan 0.000 0.528 242 K N 0.513 120.964 120.400 0.085 0.000 2.414 242 K HA 0.099 4.413 4.320 -0.010 0.000 0.204 242 K C 1.339 178.004 176.600 0.109 0.000 1.026 242 K CA -0.167 56.178 56.287 0.097 0.000 1.108 242 K CB 0.959 33.527 32.500 0.113 0.000 0.855 242 K HN 0.306 nan 8.250 nan 0.000 0.517 243 E N 1.988 122.262 120.200 0.123 0.000 2.058 243 E HA -0.231 4.113 4.350 -0.010 0.000 0.194 243 E C 1.670 178.408 176.600 0.230 0.000 0.997 243 E CA 1.333 57.842 56.400 0.182 0.000 0.801 243 E CB 0.247 30.071 29.700 0.206 0.000 0.746 243 E HN 0.358 nan 8.360 nan 0.000 0.450 244 E N 0.271 120.569 120.200 0.163 0.000 2.051 244 E HA -0.193 4.151 4.350 -0.010 0.000 0.192 244 E C 2.241 178.925 176.600 0.140 0.000 0.991 244 E CA 1.171 57.661 56.400 0.149 0.000 0.799 244 E CB -0.118 29.630 29.700 0.081 0.000 0.748 244 E HN 0.340 nan 8.360 nan 0.000 0.449 245 I N 0.495 121.119 120.570 0.090 0.000 2.286 245 I HA -0.259 3.905 4.170 -0.010 0.000 0.248 245 I C 2.415 178.532 176.117 0.001 0.000 1.115 245 I CA 0.616 61.949 61.300 0.055 0.000 1.392 245 I CB -0.108 37.914 38.000 0.036 0.000 1.065 245 I HN 0.063 nan 8.210 nan 0.000 0.418 246 V N 0.373 120.253 119.914 -0.058 0.000 2.295 246 V HA -0.282 3.832 4.120 -0.010 0.000 0.246 246 V C 2.174 178.090 176.094 -0.296 0.000 1.049 246 V CA 2.029 64.168 62.300 -0.267 0.000 1.024 246 V CB -0.579 31.020 31.823 -0.374 0.000 0.648 246 V HN 0.250 nan 8.190 nan 0.000 0.447 247 F N -0.046 119.917 119.950 0.021 0.000 2.325 247 F HA 0.011 4.534 4.527 -0.007 0.000 0.299 247 F C 2.460 178.370 175.800 0.183 0.000 1.090 247 F CA 1.315 59.361 58.000 0.078 0.000 1.392 247 F CB -0.507 38.558 39.000 0.108 0.000 1.053 247 F HN -0.010 nan 8.300 nan 0.000 0.521 248 R N 0.082 120.780 120.500 0.331 0.000 2.070 248 R HA -0.149 4.185 4.340 -0.010 0.000 0.233 248 R C 2.036 178.438 176.300 0.170 0.000 1.137 248 R CA 2.139 58.415 56.100 0.292 0.000 0.945 248 R CB -0.679 29.768 30.300 0.244 0.000 0.845 248 R HN 0.145 nan 8.270 nan 0.000 0.430 249 T N 1.749 116.355 114.554 0.086 0.000 2.684 249 T HA -0.139 4.205 4.350 -0.010 0.000 0.267 249 T C 1.806 176.571 174.700 0.109 0.000 1.036 249 T CA 1.596 63.728 62.100 0.053 0.000 1.148 249 T CB -0.179 68.578 68.868 -0.185 0.000 0.863 249 T HN 0.197 nan 8.240 nan 0.000 0.436 250 L N 1.615 122.779 121.223 -0.098 0.000 2.191 250 L HA -0.105 4.229 4.340 -0.010 0.000 0.212 250 L C 2.853 179.811 176.870 0.147 0.000 1.103 250 L CA 1.197 55.930 54.840 -0.178 0.000 0.769 250 L CB -0.724 40.952 42.059 -0.638 0.000 0.908 250 L HN 0.390 nan 8.230 nan 0.000 0.438 251 S N -0.786 114.957 115.700 0.071 0.000 2.400 251 S HA -0.246 4.218 4.470 -0.010 0.000 0.232 251 S C 1.793 176.317 174.600 -0.127 0.000 1.025 251 S CA 1.106 59.238 58.200 -0.113 0.000 0.993 251 S CB -0.815 62.016 63.200 -0.616 0.000 0.808 251 S HN 0.455 nan 8.310 nan 0.000 0.478 252 Y N 0.480 120.641 120.300 -0.231 0.000 2.571 252 Y HA 0.231 4.776 4.550 -0.009 0.000 0.294 252 Y C 0.898 176.511 175.900 -0.478 0.000 1.141 252 Y CA 0.312 58.054 58.100 -0.596 0.000 1.308 252 Y CB -0.277 37.370 38.460 -1.355 0.000 1.002 252 Y HN 0.328 nan 8.280 nan 0.000 0.551 253 F N -1.756 118.553 119.950 0.597 0.000 2.772 253 F HA 0.184 4.705 4.527 -0.010 0.000 0.316 253 F C 0.259 176.617 175.800 0.930 0.000 1.114 253 F CA -0.895 57.657 58.000 0.920 0.000 1.191 253 F CB 0.379 39.792 39.000 0.689 0.000 1.065 253 F HN -0.218 nan 8.300 nan 0.000 0.534 254 D N 0.933 121.766 120.400 0.722 0.000 2.317 254 D HA 0.131 4.765 4.640 -0.010 0.000 0.252 254 D C 1.496 178.024 176.300 0.381 0.000 1.174 254 D CA 0.362 54.684 54.000 0.536 0.000 0.866 254 D CB 1.906 42.925 40.800 0.365 0.000 1.127 254 D HN 0.351 nan 8.370 nan 0.000 0.467 255 G N 2.867 111.885 108.800 0.364 0.000 2.462 255 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.220 255 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.220 255 G C 1.624 176.669 174.900 0.243 0.000 1.121 255 G CA 0.556 45.871 45.100 0.357 0.000 0.758 255 G HN 0.496 nan 8.290 nan 0.000 0.559 256 V N 1.517 121.495 119.914 0.108 0.000 2.343 256 V HA -0.183 3.931 4.120 -0.010 0.000 0.247 256 V C 2.515 178.509 176.094 -0.167 0.000 1.051 256 V CA 1.842 64.130 62.300 -0.020 0.000 1.036 256 V CB -0.421 31.308 31.823 -0.156 0.000 0.654 256 V HN 0.332 nan 8.190 nan 0.000 0.451 257 N N -0.241 118.320 118.700 -0.233 0.000 2.331 257 N HA -0.043 4.692 4.740 -0.010 0.000 0.180 257 N C 1.603 176.851 175.510 -0.436 0.000 1.019 257 N CA 1.122 53.883 53.050 -0.482 0.000 0.881 257 N CB -0.351 37.719 38.487 -0.696 0.000 0.972 257 N HN 0.439 nan 8.380 nan 0.000 0.435 258 F N 1.570 121.510 119.950 -0.016 0.000 2.163 258 F HA 0.070 4.592 4.527 -0.008 0.000 0.297 258 F C 2.427 178.216 175.800 -0.017 0.000 1.094 258 F CA 0.599 58.604 58.000 0.008 0.000 1.290 258 F CB -0.931 38.080 39.000 0.018 0.000 1.017 258 F HN -0.022 nan 8.300 nan 0.000 0.483 259 A N 0.384 123.344 122.820 0.235 0.000 1.892 259 A HA -0.207 4.107 4.320 -0.010 0.000 0.218 259 A C 2.423 179.999 177.584 -0.013 0.000 1.188 259 A CA 2.140 54.315 52.037 0.230 0.000 0.631 259 A CB -1.432 17.773 19.000 0.343 0.000 0.822 259 A HN 0.319 nan 8.150 nan 0.000 0.447 260 A N -0.856 121.934 122.820 -0.050 0.000 2.076 260 A HA -0.156 4.158 4.320 -0.010 0.000 0.220 260 A C 2.148 179.653 177.584 -0.131 0.000 1.160 260 A CA 1.690 53.667 52.037 -0.099 0.000 0.653 260 A CB -0.342 18.537 19.000 -0.202 0.000 0.801 260 A HN 0.605 nan 8.150 nan 0.000 0.455 261 R N -1.264 119.167 120.500 -0.115 0.000 2.365 261 R HA 0.362 4.696 4.340 -0.010 0.000 0.223 261 R C 0.596 176.840 176.300 -0.094 0.000 0.899 261 R CA 0.394 56.446 56.100 -0.081 0.000 1.059 261 R CB 0.264 30.557 30.300 -0.013 0.000 1.086 261 R HN 0.370 nan 8.270 nan 0.000 0.522 262 A N 1.291 124.004 122.820 -0.178 0.000 2.401 262 A HA 0.227 4.541 4.320 -0.010 0.000 0.259 262 A C 0.474 177.849 177.584 -0.349 0.000 1.103 262 A CA -0.073 51.826 52.037 -0.231 0.000 0.789 262 A CB 0.504 19.376 19.000 -0.213 0.000 1.035 262 A HN 0.006 nan 8.150 nan 0.000 0.491 263 K N 1.569 121.882 120.400 -0.144 0.000 2.464 263 K HA 0.169 4.483 4.320 -0.010 0.000 0.206 263 K C 0.739 177.362 176.600 0.037 0.000 1.186 263 K CA 0.226 56.467 56.287 -0.076 0.000 0.990 263 K CB -0.024 32.457 32.500 -0.032 0.000 1.003 263 K HN 0.874 nan 8.250 nan 0.000 0.562 264 I N 1.023 121.660 120.570 0.111 0.000 2.720 264 I HA 0.261 4.426 4.170 -0.010 0.000 0.287 264 I C -2.400 173.893 176.117 0.293 0.000 1.090 264 I CA -2.149 59.257 61.300 0.177 0.000 1.384 264 I CB 0.160 38.255 38.000 0.157 0.000 1.420 264 I HN -0.251 nan 8.210 nan 0.000 0.575 265 P HA 0.195 nan 4.420 nan 0.000 0.266 265 P C -1.025 176.463 177.300 0.314 0.000 1.195 265 P CA 0.002 63.280 63.100 0.297 0.000 0.768 265 P CB 0.757 32.582 31.700 0.208 0.000 0.838 266 A N 2.960 125.953 122.820 0.288 0.000 2.486 266 A HA 0.643 4.957 4.320 -0.010 0.000 0.300 266 A C -1.695 175.806 177.584 -0.138 0.000 1.048 266 A CA -0.601 51.434 52.037 -0.002 0.000 0.696 266 A CB 1.090 19.894 19.000 -0.326 0.000 1.278 266 A HN 0.481 nan 8.150 nan 0.000 0.405 267 L N 2.351 123.263 121.223 -0.518 0.000 2.298 267 L HA 0.798 5.132 4.340 -0.010 0.000 0.284 267 L C -1.546 175.141 176.870 -0.306 0.000 1.013 267 L CA -0.343 54.137 54.840 -0.601 0.000 0.824 267 L CB 0.333 41.678 42.059 -1.190 0.000 1.221 267 L HN 0.567 nan 8.230 nan 0.000 0.418 268 F N 2.284 122.055 119.950 -0.298 0.000 2.450 268 F HA 0.764 5.285 4.527 -0.010 0.000 0.328 268 F C 0.654 176.305 175.800 -0.248 0.000 1.068 268 F CA -0.218 57.631 58.000 -0.252 0.000 1.007 268 F CB 2.045 40.881 39.000 -0.273 0.000 1.251 268 F HN 0.560 nan 8.300 nan 0.000 0.492 269 S N 0.534 116.254 115.700 0.033 0.000 2.569 269 S HA 0.862 5.326 4.470 -0.010 0.000 0.280 269 S C -1.497 173.118 174.600 0.024 0.000 1.111 269 S CA -0.781 57.440 58.200 0.034 0.000 0.887 269 S CB 1.784 65.074 63.200 0.151 0.000 1.095 269 S HN 0.752 nan 8.310 nan 0.000 0.476 270 V N 0.757 120.694 119.914 0.038 0.000 2.932 270 V HA 0.809 4.923 4.120 -0.010 0.000 0.307 270 V C -0.121 176.052 176.094 0.132 0.000 1.147 270 V CA 0.073 62.393 62.300 0.033 0.000 0.951 270 V CB 1.891 33.642 31.823 -0.120 0.000 1.031 270 V HN 1.449 nan 8.190 nan 0.000 0.426 271 G N 4.857 113.738 108.800 0.135 0.000 2.335 271 G HA2 0.508 4.462 3.960 -0.010 0.000 0.314 271 G HA3 0.508 4.462 3.960 -0.010 0.000 0.314 271 G C 0.405 175.367 174.900 0.103 0.000 1.129 271 G CA -0.530 44.656 45.100 0.142 0.000 0.912 271 G HN 0.853 nan 8.290 nan 0.000 0.443 272 L N 2.013 123.249 121.223 0.021 0.000 2.465 272 L HA 0.063 4.397 4.340 -0.010 0.000 0.224 272 L C 2.099 178.930 176.870 -0.065 0.000 1.145 272 L CA 0.798 55.543 54.840 -0.159 0.000 0.834 272 L CB -0.076 41.692 42.059 -0.486 0.000 0.944 272 L HN 0.556 nan 8.230 nan 0.000 0.451 273 M N -1.189 118.512 119.600 0.169 0.000 2.475 273 M HA 0.112 4.586 4.480 -0.010 0.000 0.283 273 M C -0.120 176.400 176.300 0.367 0.000 1.165 273 M CA -0.111 55.398 55.300 0.347 0.000 0.976 273 M CB 0.174 32.972 32.600 0.329 0.000 1.428 273 M HN -0.058 nan 8.290 nan 0.000 0.495 274 D N 2.499 123.105 120.400 0.343 0.000 2.346 274 D HA -0.000 4.634 4.640 -0.010 0.000 0.260 274 D C 0.448 176.974 176.300 0.376 0.000 1.252 274 D CA 0.378 54.570 54.000 0.319 0.000 0.895 274 D CB 0.611 41.596 40.800 0.308 0.000 1.097 274 D HN 0.310 nan 8.370 nan 0.000 0.489 275 N N 4.714 123.484 118.700 0.117 0.000 2.230 275 N HA -0.032 4.702 4.740 -0.010 0.000 0.202 275 N C 1.038 176.544 175.510 -0.006 0.000 1.119 275 N CA -0.086 52.886 53.050 -0.130 0.000 0.851 275 N CB 0.215 38.398 38.487 -0.507 0.000 0.990 275 N HN 0.343 nan 8.380 nan 0.000 0.497 276 I N 0.231 120.812 120.570 0.018 0.000 2.512 276 I HA 0.071 4.235 4.170 -0.010 0.000 0.247 276 I C 0.090 176.288 176.117 0.135 0.000 1.094 276 I CA 0.458 61.707 61.300 -0.086 0.000 1.427 276 I CB -0.496 37.181 38.000 -0.537 0.000 1.149 276 I HN 0.068 nan 8.210 nan 0.000 0.438 277 C N 3.657 123.081 119.300 0.207 0.000 2.317 277 C HA 0.418 4.873 4.460 -0.010 0.000 0.306 277 C C -2.272 172.937 174.990 0.365 0.000 1.087 277 C CA -1.372 57.888 59.018 0.403 0.000 1.529 277 C CB 0.024 28.011 27.740 0.412 0.000 1.880 277 C HN 0.128 nan 8.230 nan 0.000 0.417 278 P HA 0.137 nan 4.420 nan 0.000 0.269 278 P C -1.860 175.562 177.300 0.204 0.000 1.209 278 P CA -0.746 62.555 63.100 0.335 0.000 0.776 278 P CB 0.349 32.224 31.700 0.293 0.000 0.876 279 P HA -0.219 nan 4.420 nan 0.000 0.217 279 P C 1.402 178.831 177.300 0.215 0.000 1.148 279 P CA 1.836 65.020 63.100 0.139 0.000 0.828 279 P CB -0.428 31.262 31.700 -0.017 0.000 0.783 280 S N -1.286 114.450 115.700 0.060 0.000 2.423 280 S HA -0.138 4.326 4.470 -0.010 0.000 0.231 280 S C 1.915 176.745 174.600 0.385 0.000 1.014 280 S CA 1.799 60.066 58.200 0.111 0.000 0.965 280 S CB -1.981 61.097 63.200 -0.203 0.000 0.785 280 S HN 0.334 nan 8.310 nan 0.000 0.495 281 T N -0.037 114.686 114.554 0.282 0.000 2.896 281 T HA 0.105 4.449 4.350 -0.010 0.000 0.263 281 T C 1.794 176.676 174.700 0.303 0.000 1.050 281 T CA 0.885 63.174 62.100 0.314 0.000 1.140 281 T CB -0.860 68.117 68.868 0.182 0.000 0.877 281 T HN 0.220 nan 8.240 nan 0.000 0.457 282 V N 0.486 120.563 119.914 0.272 0.000 2.307 282 V HA -0.006 4.108 4.120 -0.010 0.000 0.245 282 V C 2.376 178.564 176.094 0.157 0.000 1.045 282 V CA 1.541 63.970 62.300 0.216 0.000 1.024 282 V CB -0.941 30.969 31.823 0.144 0.000 0.651 282 V HN 0.360 nan 8.190 nan 0.000 0.449 283 F N 0.692 120.736 119.950 0.156 0.000 2.186 283 F HA -0.083 4.438 4.527 -0.010 0.000 0.299 283 F C 2.416 178.326 175.800 0.184 0.000 1.090 283 F CA 1.280 59.373 58.000 0.155 0.000 1.307 283 F CB -0.734 38.341 39.000 0.126 0.000 1.019 283 F HN 0.073 nan 8.300 nan 0.000 0.489 284 A N 0.082 123.150 122.820 0.413 0.000 1.883 284 A HA -0.190 4.124 4.320 -0.010 0.000 0.217 284 A C 2.427 180.144 177.584 0.222 0.000 1.186 284 A CA 2.081 54.254 52.037 0.226 0.000 0.624 284 A CB -1.388 17.713 19.000 0.167 0.000 0.822 284 A HN 0.328 nan 8.150 nan 0.000 0.444 285 A N -1.621 121.328 122.820 0.215 0.000 1.877 285 A HA -0.113 4.201 4.320 -0.010 0.000 0.216 285 A C 2.181 179.832 177.584 0.112 0.000 1.186 285 A CA 1.750 53.919 52.037 0.221 0.000 0.620 285 A CB -0.915 18.263 19.000 0.297 0.000 0.822 285 A HN 0.762 nan 8.150 nan 0.000 0.443 286 Y N 1.568 121.711 120.300 -0.262 0.000 2.128 286 Y HA -0.242 4.302 4.550 -0.010 0.000 0.284 286 Y C 2.128 177.852 175.900 -0.293 0.000 1.154 286 Y CA 2.213 59.882 58.100 -0.719 0.000 1.149 286 Y CB -0.299 37.614 38.460 -0.912 0.000 0.976 286 Y HN 0.336 nan 8.280 nan 0.000 0.505 287 N N -0.907 117.680 118.700 -0.189 0.000 2.244 287 N HA -0.185 4.549 4.740 -0.010 0.000 0.183 287 N C 1.444 176.747 175.510 -0.346 0.000 1.016 287 N CA 1.488 54.380 53.050 -0.264 0.000 0.866 287 N CB -0.702 37.706 38.487 -0.132 0.000 0.980 287 N HN 0.451 nan 8.380 nan 0.000 0.430 288 Y N -0.361 119.852 120.300 -0.145 0.000 2.519 288 Y HA 0.032 4.576 4.550 -0.011 0.000 0.287 288 Y C 0.290 176.121 175.900 -0.115 0.000 1.128 288 Y CA -0.323 57.700 58.100 -0.129 0.000 1.282 288 Y CB -0.513 37.877 38.460 -0.116 0.000 1.027 288 Y HN 0.015 nan 8.280 nan 0.000 0.551 289 Y N 0.817 121.056 120.300 -0.101 0.000 2.729 289 Y HA 0.124 4.668 4.550 -0.010 0.000 0.331 289 Y C 1.173 177.021 175.900 -0.087 0.000 1.208 289 Y CA -0.312 57.745 58.100 -0.072 0.000 1.521 289 Y CB 0.743 39.123 38.460 -0.134 0.000 1.233 289 Y HN 0.085 nan 8.280 nan 0.000 0.539 290 A N 4.588 127.076 122.820 -0.553 0.000 2.308 290 A HA 0.339 4.653 4.320 -0.010 0.000 0.217 290 A C 1.123 178.558 177.584 -0.249 0.000 1.216 290 A CA 0.538 52.392 52.037 -0.306 0.000 0.864 290 A CB -0.540 18.320 19.000 -0.235 0.000 0.902 290 A HN 0.845 nan 8.150 nan 0.000 0.499 291 G N -0.155 108.446 108.800 -0.332 0.000 2.531 291 G HA2 0.530 4.484 3.960 -0.010 0.000 0.313 291 G HA3 0.530 4.484 3.960 -0.010 0.000 0.313 291 G C -3.058 171.970 174.900 0.213 0.000 1.238 291 G CA -1.801 43.308 45.100 0.015 0.000 0.994 291 G HN 0.040 nan 8.290 nan 0.000 0.493 292 P HA 0.220 nan 4.420 nan 0.000 0.268 292 P C -0.676 176.795 177.300 0.285 0.000 1.204 292 P CA 0.168 63.384 63.100 0.194 0.000 0.768 292 P CB 0.602 32.395 31.700 0.155 0.000 0.842 293 K N 1.045 121.588 120.400 0.239 0.000 2.546 293 K HA 0.644 4.958 4.320 -0.010 0.000 0.264 293 K C -1.150 175.621 176.600 0.285 0.000 0.937 293 K CA -0.944 55.502 56.287 0.265 0.000 0.833 293 K CB 2.405 35.003 32.500 0.163 0.000 1.378 293 K HN 0.300 nan 8.250 nan 0.000 0.432 294 E N 1.602 121.974 120.200 0.287 0.000 2.393 294 E HA 0.535 4.879 4.350 -0.010 0.000 0.273 294 E C -1.437 175.178 176.600 0.026 0.000 0.918 294 E CA -1.088 55.424 56.400 0.187 0.000 0.773 294 E CB 2.991 32.764 29.700 0.122 0.000 1.275 294 E HN 0.532 nan 8.360 nan 0.000 0.451 295 I N 0.991 121.416 120.570 -0.242 0.000 2.533 295 I HA 0.350 4.514 4.170 -0.010 0.000 0.290 295 I C -1.254 174.671 176.117 -0.320 0.000 1.056 295 I CA -0.757 60.245 61.300 -0.497 0.000 1.057 295 I CB 1.041 38.286 38.000 -1.258 0.000 1.240 295 I HN 0.304 nan 8.210 nan 0.000 0.423 296 R N 7.830 128.171 120.500 -0.265 0.000 2.294 296 R HA 0.562 4.896 4.340 -0.010 0.000 0.319 296 R C -1.111 174.897 176.300 -0.486 0.000 0.984 296 R CA -0.583 55.317 56.100 -0.334 0.000 0.861 296 R CB 1.326 31.498 30.300 -0.213 0.000 1.104 296 R HN 0.574 nan 8.270 nan 0.000 0.451 297 I N 3.663 123.889 120.570 -0.573 0.000 2.378 297 I HA 0.253 4.417 4.170 -0.010 0.000 0.291 297 I C -0.724 175.059 176.117 -0.556 0.000 0.992 297 I CA -0.760 60.303 61.300 -0.395 0.000 1.154 297 I CB 1.088 38.985 38.000 -0.171 0.000 1.315 297 I HN 0.402 nan 8.210 nan 0.000 0.448 298 Y N 7.282 127.552 120.300 -0.049 0.000 2.712 298 Y HA 0.321 4.865 4.550 -0.010 0.000 0.328 298 Y C -1.875 173.989 175.900 -0.060 0.000 0.995 298 Y CA -2.198 55.876 58.100 -0.044 0.000 1.283 298 Y CB 0.609 39.046 38.460 -0.039 0.000 1.092 298 Y HN 0.453 nan 8.280 nan 0.000 0.519 299 P HA -0.144 nan 4.420 nan 0.000 0.220 299 P C 0.348 177.500 177.300 -0.247 0.000 1.148 299 P CA 1.641 64.604 63.100 -0.228 0.000 0.803 299 P CB 0.138 31.579 31.700 -0.432 0.000 0.782 300 Y N -1.909 118.530 120.300 0.231 0.000 2.467 300 Y HA 0.240 4.784 4.550 -0.009 0.000 0.250 300 Y C 0.469 176.455 175.900 0.144 0.000 1.155 300 Y CA -0.568 57.643 58.100 0.185 0.000 1.249 300 Y CB -0.778 37.734 38.460 0.087 0.000 1.146 300 Y HN -0.103 nan 8.280 nan 0.000 0.524 301 N N 0.200 119.028 118.700 0.213 0.000 2.487 301 N HA 0.211 4.945 4.740 -0.010 0.000 0.292 301 N C -0.412 175.185 175.510 0.145 0.000 1.108 301 N CA -0.446 52.689 53.050 0.142 0.000 0.956 301 N CB 0.827 39.356 38.487 0.069 0.000 1.176 301 N HN 0.154 nan 8.380 nan 0.000 0.484 302 N N -0.430 118.342 118.700 0.120 0.000 2.592 302 N HA 0.077 4.811 4.740 -0.010 0.000 0.290 302 N C 0.681 176.271 175.510 0.133 0.000 1.364 302 N CA -0.441 52.694 53.050 0.142 0.000 0.878 302 N CB -0.031 38.527 38.487 0.118 0.000 1.104 302 N HN 0.547 nan 8.380 nan 0.000 0.485 303 H N 0.568 119.660 119.070 0.037 0.000 2.489 303 H HA -0.060 4.490 4.556 -0.010 0.000 0.293 303 H C 1.495 176.810 175.328 -0.021 0.000 1.066 303 H CA 1.237 57.295 56.048 0.016 0.000 1.305 303 H CB -0.034 29.725 29.762 -0.005 0.000 1.386 303 H HN 0.538 nan 8.280 nan 0.000 0.551 304 E N 0.553 120.683 120.200 -0.118 0.000 2.267 304 E HA -0.081 4.263 4.350 -0.010 0.000 0.197 304 E C 1.487 177.958 176.600 -0.215 0.000 0.998 304 E CA 0.902 57.196 56.400 -0.176 0.000 0.830 304 E CB -0.687 28.951 29.700 -0.103 0.000 0.751 304 E HN 0.543 nan 8.360 nan 0.000 0.491 305 G N 0.529 109.225 108.800 -0.174 0.000 2.574 305 G HA2 -0.370 3.584 3.960 -0.010 0.000 0.286 305 G HA3 -0.370 3.584 3.960 -0.010 0.000 0.286 305 G C 0.938 175.563 174.900 -0.458 0.000 1.212 305 G CA 0.891 45.872 45.100 -0.198 0.000 0.979 305 G HN 0.658 nan 8.290 nan 0.000 0.557 306 G N 0.645 108.954 108.800 -0.819 0.000 2.985 306 G HA2 0.502 4.457 3.960 -0.010 0.000 0.209 306 G HA3 0.502 4.457 3.960 -0.010 0.000 0.209 306 G C 1.845 176.457 174.900 -0.481 0.000 1.165 306 G CA 1.515 45.814 45.100 -1.334 0.000 0.776 306 G HN 2.491 nan 8.290 nan 0.000 0.541 307 G N 0.681 109.301 108.800 -0.299 0.000 2.652 307 G HA2 -0.377 3.577 3.960 -0.010 0.000 0.318 307 G HA3 -0.377 3.577 3.960 -0.010 0.000 0.318 307 G C 1.494 176.319 174.900 -0.126 0.000 1.295 307 G CA 0.797 45.798 45.100 -0.166 0.000 0.999 307 G HN 0.500 nan 8.290 nan 0.000 0.548 308 S N 0.084 115.746 115.700 -0.064 0.000 2.423 308 S HA 0.075 4.539 4.470 -0.010 0.000 0.231 308 S C 2.051 176.604 174.600 -0.078 0.000 1.014 308 S CA 1.885 60.023 58.200 -0.104 0.000 0.965 308 S CB -0.280 62.860 63.200 -0.100 0.000 0.785 308 S HN 0.425 nan 8.310 nan 0.000 0.495 309 F N 1.880 121.769 119.950 -0.103 0.000 2.126 309 F HA -0.152 4.369 4.527 -0.010 0.000 0.299 309 F C 2.702 178.499 175.800 -0.005 0.000 1.096 309 F CA 1.406 59.386 58.000 -0.033 0.000 1.255 309 F CB -0.543 38.453 39.000 -0.008 0.000 0.997 309 F HN 0.159 nan 8.300 nan 0.000 0.479 310 Q N 0.531 120.400 119.800 0.114 0.000 2.167 310 Q HA -0.080 4.255 4.340 -0.010 0.000 0.202 310 Q C 2.102 178.117 176.000 0.025 0.000 0.970 310 Q CA 1.560 57.419 55.803 0.093 0.000 0.855 310 Q CB -0.478 28.253 28.738 -0.010 0.000 0.911 310 Q HN 0.318 nan 8.270 nan 0.000 0.438 311 A N -0.520 122.241 122.820 -0.097 0.000 1.908 311 A HA -0.155 4.159 4.320 -0.010 0.000 0.218 311 A C 2.240 179.835 177.584 0.018 0.000 1.181 311 A CA 1.744 53.641 52.037 -0.234 0.000 0.627 311 A CB -0.939 17.711 19.000 -0.584 0.000 0.818 311 A HN 0.270 nan 8.150 nan 0.000 0.445 312 V N 0.433 120.375 119.914 0.047 0.000 2.287 312 V HA -0.250 3.864 4.120 -0.010 0.000 0.248 312 V C 2.550 178.728 176.094 0.141 0.000 1.053 312 V CA 2.180 64.534 62.300 0.091 0.000 1.027 312 V CB -0.822 31.012 31.823 0.019 0.000 0.646 312 V HN 0.524 nan 8.190 nan 0.000 0.447 313 E N 0.067 120.358 120.200 0.150 0.000 2.118 313 E HA -0.252 4.093 4.350 -0.010 0.000 0.195 313 E C 2.263 178.995 176.600 0.218 0.000 0.992 313 E CA 1.419 57.925 56.400 0.177 0.000 0.804 313 E CB -0.306 29.495 29.700 0.169 0.000 0.741 313 E HN 0.716 nan 8.360 nan 0.000 0.458 314 Q N 0.170 120.103 119.800 0.222 0.000 2.046 314 Q HA -0.077 4.257 4.340 -0.010 0.000 0.200 314 Q C 2.433 178.715 176.000 0.470 0.000 0.975 314 Q CA 1.232 57.232 55.803 0.328 0.000 0.836 314 Q CB -0.051 28.912 28.738 0.375 0.000 0.896 314 Q HN 0.091 nan 8.270 nan 0.000 0.428 315 V N 1.541 121.712 119.914 0.428 0.000 2.287 315 V HA -0.302 3.812 4.120 -0.010 0.000 0.248 315 V C 2.042 178.321 176.094 0.307 0.000 1.053 315 V CA 1.940 64.480 62.300 0.400 0.000 1.027 315 V CB -0.475 31.491 31.823 0.238 0.000 0.646 315 V HN 0.311 nan 8.190 nan 0.000 0.447 316 K N -0.740 119.806 120.400 0.243 0.000 2.057 316 K HA -0.189 4.125 4.320 -0.010 0.000 0.207 316 K C 2.094 178.810 176.600 0.193 0.000 1.049 316 K CA 1.845 58.247 56.287 0.191 0.000 0.931 316 K CB -0.399 32.200 32.500 0.164 0.000 0.714 316 K HN 0.440 nan 8.250 nan 0.000 0.440 317 F N 1.849 121.854 119.950 0.091 0.000 2.095 317 F HA -0.200 4.321 4.527 -0.010 0.000 0.298 317 F C 1.761 177.548 175.800 -0.021 0.000 1.104 317 F CA 1.454 59.478 58.000 0.040 0.000 1.232 317 F CB -0.157 38.869 39.000 0.042 0.000 0.987 317 F HN -0.101 nan 8.300 nan 0.000 0.475 318 L N -0.036 121.210 121.223 0.039 0.000 2.109 318 L HA -0.162 4.172 4.340 -0.010 0.000 0.207 318 L C 2.548 179.350 176.870 -0.113 0.000 1.086 318 L CA 1.375 56.106 54.840 -0.181 0.000 0.760 318 L CB -0.690 41.425 42.059 0.093 0.000 0.910 318 L HN 0.119 nan 8.230 nan 0.000 0.437 319 K N 0.864 121.323 120.400 0.098 0.000 2.009 319 K HA -0.279 4.035 4.320 -0.010 0.000 0.210 319 K C 2.256 178.871 176.600 0.024 0.000 1.049 319 K CA 1.823 58.182 56.287 0.120 0.000 0.929 319 K CB -0.048 32.535 32.500 0.138 0.000 0.714 319 K HN 0.058 nan 8.250 nan 0.000 0.440 320 K N 0.469 120.841 120.400 -0.045 0.000 2.057 320 K HA -0.171 4.144 4.320 -0.010 0.000 0.207 320 K C 2.231 178.734 176.600 -0.162 0.000 1.049 320 K CA 1.263 57.502 56.287 -0.080 0.000 0.931 320 K CB -0.185 32.270 32.500 -0.076 0.000 0.714 320 K HN 0.153 nan 8.250 nan 0.000 0.440 321 L N 0.584 121.586 121.223 -0.367 0.000 2.012 321 L HA -0.138 4.196 4.340 -0.010 0.000 0.210 321 L C 1.630 178.397 176.870 -0.171 0.000 1.073 321 L CA 1.828 56.407 54.840 -0.436 0.000 0.748 321 L CB -0.517 41.036 42.059 -0.843 0.000 0.891 321 L HN 0.119 nan 8.230 nan 0.000 0.431 322 F N -0.112 119.803 119.950 -0.058 0.000 2.797 322 F HA 0.236 4.757 4.527 -0.010 0.000 0.302 322 F C 1.485 177.275 175.800 -0.016 0.000 1.130 322 F CA -0.667 57.321 58.000 -0.021 0.000 1.387 322 F CB -0.751 38.254 39.000 0.008 0.000 1.107 322 F HN 0.200 nan 8.300 nan 0.000 0.577 323 E N 0.000 120.280 120.200 0.133 0.000 2.725 323 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 323 E CA 0.000 56.446 56.400 0.077 0.000 0.976 323 E CB 0.000 29.728 29.700 0.047 0.000 0.812 323 E HN 0.000 nan 8.360 nan 0.000 0.440