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 2vhm_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 K N 1.235 121.621 120.400 -0.022 0.000 3.063 2 K HA 0.307 4.627 4.320 -0.000 0.000 0.353 2 K C 0.641 177.260 176.600 0.032 0.000 1.008 2 K CA 0.360 56.651 56.287 0.007 0.000 1.228 2 K CB -0.065 32.443 32.500 0.012 0.000 1.165 2 K HN 0.395 nan 8.250 nan 0.000 0.495 3 K N 0.758 121.191 120.400 0.055 0.000 2.202 3 K HA 0.141 4.461 4.320 -0.000 0.000 0.264 3 K C -0.664 176.013 176.600 0.129 0.000 1.010 3 K CA -0.416 55.918 56.287 0.079 0.000 0.940 3 K CB 1.172 33.719 32.500 0.080 0.000 0.983 3 K HN 0.237 nan 8.250 nan 0.000 0.475 4 V N 5.042 125.037 119.914 0.135 0.000 2.381 4 V HA 0.067 4.187 4.120 -0.000 0.000 0.257 4 V C -0.689 175.488 176.094 0.138 0.000 1.057 4 V CA 0.488 62.900 62.300 0.186 0.000 1.013 4 V CB -0.055 31.835 31.823 0.113 0.000 1.069 4 V HN 0.888 nan 8.190 nan 0.000 0.484 5 Q N 5.907 125.824 119.800 0.195 0.000 3.712 5 Q HA 0.533 4.873 4.340 -0.000 0.000 0.242 5 Q C -0.507 175.569 176.000 0.127 0.000 0.837 5 Q CA 0.268 56.150 55.803 0.132 0.000 0.826 5 Q CB 1.053 29.886 28.738 0.158 0.000 1.529 5 Q HN 1.650 nan 8.270 nan 0.000 0.405 6 A N 1.932 124.749 122.820 -0.004 0.000 2.425 6 A HA -0.016 4.304 4.320 -0.000 0.000 0.682 6 A C -1.440 176.172 177.584 0.047 0.000 0.148 6 A CA 0.635 52.630 52.037 -0.070 0.000 0.059 6 A CB -1.851 17.141 19.000 -0.013 0.000 3.953 6 A HN 1.286 nan 8.150 nan 0.000 0.545 7 Y N -1.964 118.293 120.300 -0.073 0.000 2.823 7 Y HA 0.552 5.102 4.550 0.000 0.000 0.377 7 Y C -0.687 175.160 175.900 -0.090 0.000 1.158 7 Y CA -0.946 57.100 58.100 -0.089 0.000 1.269 7 Y CB 0.276 38.695 38.460 -0.069 0.000 1.444 7 Y HN 2.026 nan 8.280 nan 0.000 0.497 8 V N 0.248 120.206 119.914 0.073 0.000 2.509 8 V HA 0.541 4.661 4.120 -0.000 0.000 0.289 8 V C -1.074 175.026 176.094 0.010 0.000 1.026 8 V CA -1.349 60.949 62.300 -0.004 0.000 0.872 8 V CB 1.399 33.160 31.823 -0.104 0.000 1.017 8 V HN 0.834 nan 8.190 nan 0.000 0.436 9 K N 5.452 125.890 120.400 0.064 0.000 2.183 9 K HA 0.618 4.938 4.320 -0.000 0.000 0.272 9 K C -0.485 176.110 176.600 -0.007 0.000 1.113 9 K CA -0.580 55.725 56.287 0.030 0.000 0.949 9 K CB 0.589 33.123 32.500 0.056 0.000 1.365 9 K HN 0.670 nan 8.250 nan 0.000 0.420 10 L N 0.067 121.262 121.223 -0.047 0.000 2.399 10 L HA 0.344 4.684 4.340 -0.000 0.000 0.265 10 L C -0.015 176.840 176.870 -0.024 0.000 1.089 10 L CA -0.809 54.002 54.840 -0.049 0.000 0.802 10 L CB 0.512 42.516 42.059 -0.091 0.000 1.180 10 L HN 0.629 nan 8.230 nan 0.000 0.454 11 Q N 1.160 120.956 119.800 -0.006 0.000 2.394 11 Q HA 0.672 5.012 4.340 -0.000 0.000 0.259 11 Q C -1.221 174.799 176.000 0.033 0.000 1.021 11 Q CA -0.849 54.969 55.803 0.025 0.000 0.805 11 Q CB 1.515 30.273 28.738 0.034 0.000 1.226 11 Q HN 0.641 nan 8.270 nan 0.000 0.476 12 V N 0.893 120.840 119.914 0.055 0.000 2.472 12 V HA 0.848 4.968 4.120 -0.000 0.000 0.290 12 V C 0.544 176.759 176.094 0.201 0.000 1.037 12 V CA -0.730 61.617 62.300 0.079 0.000 0.908 12 V CB 0.811 32.591 31.823 -0.073 0.000 0.985 12 V HN 0.892 nan 8.190 nan 0.000 0.454 13 A N 3.259 126.175 122.820 0.159 0.000 2.448 13 A HA 0.633 4.953 4.320 -0.000 0.000 0.239 13 A C 1.455 179.198 177.584 0.264 0.000 1.080 13 A CA 0.319 52.451 52.037 0.158 0.000 0.779 13 A CB 0.301 19.358 19.000 0.095 0.000 1.026 13 A HN 1.764 nan 8.150 nan 0.000 0.499 14 A N 0.682 123.579 122.820 0.129 0.000 2.081 14 A HA 0.395 4.715 4.320 -0.000 0.000 0.214 14 A C 1.400 178.950 177.584 -0.057 0.000 1.158 14 A CA 1.186 53.200 52.037 -0.040 0.000 0.724 14 A CB -0.192 18.715 19.000 -0.154 0.000 0.826 14 A HN 1.583 nan 8.150 nan 0.000 0.463 15 G N -1.213 107.600 108.800 0.021 0.000 4.757 15 G HA2 0.488 4.448 3.960 -0.000 0.000 0.303 15 G HA3 0.488 4.448 3.960 -0.000 0.000 0.303 15 G C -0.213 174.709 174.900 0.036 0.000 1.318 15 G CA 0.110 45.212 45.100 0.004 0.000 1.020 15 G HN 0.307 nan 8.290 nan 0.000 0.589 16 M N 0.494 120.141 119.600 0.079 0.000 5.945 16 M HA 0.381 4.861 4.480 -0.000 0.000 0.697 16 M C -0.803 175.542 176.300 0.075 0.000 2.494 16 M CA -0.235 55.102 55.300 0.061 0.000 0.168 16 M CB 0.216 32.842 32.600 0.042 0.000 2.124 16 M HN 0.178 nan 8.290 nan 0.000 0.743 17 A N 1.289 124.169 122.820 0.099 0.000 2.252 17 A HA 0.786 5.106 4.320 -0.000 0.000 0.309 17 A C 0.390 177.989 177.584 0.026 0.000 1.285 17 A CA 0.164 52.233 52.037 0.053 0.000 0.900 17 A CB 0.343 19.346 19.000 0.005 0.000 1.157 17 A HN 0.777 nan 8.150 nan 0.000 0.536 18 N N 1.263 119.975 118.700 0.020 0.000 2.476 18 N HA -0.020 4.720 4.740 -0.000 0.000 0.327 18 N C -1.933 173.582 175.510 0.009 0.000 0.880 18 N CA 0.696 53.755 53.050 0.015 0.000 1.291 18 N CB -0.193 38.302 38.487 0.014 0.000 2.379 18 N HN 0.505 nan 8.380 nan 0.000 1.159 19 P HA 0.190 nan 4.420 nan 0.000 0.321 19 P C 0.279 177.575 177.300 -0.006 0.000 1.338 19 P CA 0.261 63.362 63.100 0.001 0.000 0.764 19 P CB 0.337 32.038 31.700 0.002 0.000 1.641 20 S N -2.034 113.661 115.700 -0.009 0.000 2.691 20 S HA 0.213 4.683 4.470 -0.000 0.000 0.258 20 S C -1.429 173.160 174.600 -0.018 0.000 1.078 20 S CA -0.239 57.952 58.200 -0.015 0.000 1.000 20 S CB -1.163 62.029 63.200 -0.013 0.000 0.942 20 S HN 0.228 nan 8.310 nan 0.000 0.521 21 P HA 0.154 nan 4.420 nan 0.000 0.211 21 P C -1.563 175.726 177.300 -0.019 0.000 1.188 21 P CA 1.013 64.104 63.100 -0.015 0.000 0.904 21 P CB -1.046 30.649 31.700 -0.009 0.000 0.765 22 P HA -0.095 nan 4.420 nan 0.000 0.211 22 P C 1.095 178.375 177.300 -0.033 0.000 1.179 22 P CA 1.287 64.376 63.100 -0.017 0.000 0.910 22 P CB -0.549 31.148 31.700 -0.005 0.000 0.785 23 V N -2.587 117.307 119.914 -0.033 0.000 6.536 23 V HA 0.583 4.703 4.120 -0.000 0.000 0.272 23 V C 1.766 177.828 176.094 -0.053 0.000 1.632 23 V CA 0.109 62.377 62.300 -0.053 0.000 0.586 23 V CB -0.765 31.038 31.823 -0.032 0.000 1.502 23 V HN 0.439 nan 8.190 nan 0.000 0.368 24 G N 0.872 109.642 108.800 -0.050 0.000 2.815 24 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.326 24 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.326 24 G C -2.076 172.786 174.900 -0.063 0.000 1.191 24 G CA 0.372 45.445 45.100 -0.045 0.000 0.965 24 G HN 0.663 nan 8.290 nan 0.000 0.564 25 P HA 0.545 nan 4.420 nan 0.000 0.226 25 P C 0.266 177.526 177.300 -0.067 0.000 1.783 25 P CA 1.351 64.418 63.100 -0.055 0.000 0.980 25 P CB 0.207 31.883 31.700 -0.040 0.000 1.967 26 A N 1.057 123.823 122.820 -0.091 0.000 1.657 26 A HA 0.131 4.451 4.320 -0.000 0.000 0.202 26 A C 1.305 178.807 177.584 -0.137 0.000 1.712 26 A CA 0.084 52.060 52.037 -0.102 0.000 1.203 26 A CB -0.532 18.407 19.000 -0.101 0.000 1.093 26 A HN 0.298 nan 8.150 nan 0.000 0.507 27 L N -2.074 119.035 121.223 -0.190 0.000 2.515 27 L HA 0.475 4.815 4.340 -0.000 0.000 0.223 27 L C 1.556 178.285 176.870 -0.234 0.000 1.079 27 L CA 0.995 55.684 54.840 -0.251 0.000 0.857 27 L CB -0.100 41.717 42.059 -0.402 0.000 1.050 27 L HN 0.259 nan 8.230 nan 0.000 0.476 28 G N 0.162 108.850 108.800 -0.186 0.000 3.295 28 G HA2 0.085 4.045 3.960 -0.000 0.000 0.231 28 G HA3 0.085 4.045 3.960 -0.000 0.000 0.231 28 G C 0.934 175.776 174.900 -0.097 0.000 1.277 28 G CA -0.043 44.974 45.100 -0.138 0.000 1.013 28 G HN 0.448 nan 8.290 nan 0.000 0.509 29 Q N -0.862 118.877 119.800 -0.102 0.000 2.384 29 Q HA 0.046 4.386 4.340 -0.000 0.000 0.264 29 Q C 1.283 177.238 176.000 -0.075 0.000 0.825 29 Q CA 0.021 55.779 55.803 -0.075 0.000 0.984 29 Q CB 0.222 28.919 28.738 -0.068 0.000 1.183 29 Q HN 0.430 nan 8.270 nan 0.000 0.537 30 Q N 0.881 120.621 119.800 -0.099 0.000 2.265 30 Q HA 0.175 4.515 4.340 -0.000 0.000 0.217 30 Q C 0.293 176.246 176.000 -0.079 0.000 0.916 30 Q CA 0.583 56.330 55.803 -0.093 0.000 0.948 30 Q CB 0.090 28.757 28.738 -0.118 0.000 1.020 30 Q HN 0.529 nan 8.270 nan 0.000 0.462 31 G N 0.271 109.032 108.800 -0.065 0.000 2.248 31 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.263 31 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.263 31 G C -0.169 174.706 174.900 -0.042 0.000 1.082 31 G CA -0.027 45.054 45.100 -0.032 0.000 0.863 31 G HN 0.248 nan 8.290 nan 0.000 0.495 32 V N 1.446 121.285 119.914 -0.125 0.000 2.304 32 V HA 0.264 4.384 4.120 -0.000 0.000 0.278 32 V C 0.448 176.434 176.094 -0.180 0.000 1.018 32 V CA -1.412 60.736 62.300 -0.253 0.000 0.814 32 V CB 1.217 32.727 31.823 -0.522 0.000 1.021 32 V HN 0.427 nan 8.190 nan 0.000 0.440 33 N N 5.515 124.216 118.700 0.002 0.000 2.394 33 N HA -0.007 4.733 4.740 -0.000 0.000 0.282 33 N C 0.965 176.510 175.510 0.059 0.000 1.351 33 N CA 0.009 53.111 53.050 0.085 0.000 0.936 33 N CB 1.112 39.730 38.487 0.218 0.000 1.274 33 N HN 0.460 nan 8.380 nan 0.000 0.489 34 I N 1.680 122.257 120.570 0.012 0.000 2.353 34 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 34 I C 2.209 178.387 176.117 0.101 0.000 1.119 34 I CA 0.870 62.199 61.300 0.049 0.000 1.417 34 I CB -0.606 37.398 38.000 0.007 0.000 1.078 34 I HN 0.544 nan 8.210 nan 0.000 0.421 35 M N 0.427 120.074 119.600 0.079 0.000 2.706 35 M HA -0.169 4.311 4.480 -0.000 0.000 0.251 35 M C 1.690 178.052 176.300 0.105 0.000 1.070 35 M CA 1.392 56.736 55.300 0.073 0.000 1.073 35 M CB -0.422 32.212 32.600 0.056 0.000 1.449 35 M HN 0.349 nan 8.290 nan 0.000 0.531 36 E N -1.264 119.041 120.200 0.176 0.000 2.364 36 E HA -0.058 4.292 4.350 -0.000 0.000 0.203 36 E C 1.536 178.353 176.600 0.362 0.000 0.888 36 E CA -0.009 56.540 56.400 0.248 0.000 0.989 36 E CB 0.083 29.967 29.700 0.307 0.000 0.985 36 E HN 0.429 nan 8.360 nan 0.000 0.499 37 F N 1.621 121.704 119.950 0.221 0.000 2.094 37 F HA -0.088 4.439 4.527 -0.000 0.000 0.291 37 F C 2.256 178.042 175.800 -0.024 0.000 1.109 37 F CA 1.476 59.553 58.000 0.128 0.000 1.221 37 F CB -0.647 38.155 39.000 -0.331 0.000 1.014 37 F HN 0.204 nan 8.300 nan 0.000 0.473 38 C N 0.635 119.685 119.300 -0.417 0.000 2.511 38 C HA 0.089 4.549 4.460 -0.000 0.000 0.277 38 C C 2.369 177.242 174.990 -0.196 0.000 1.451 38 C CA 0.419 59.138 59.018 -0.498 0.000 1.735 38 C CB -1.798 25.846 27.740 -0.159 0.000 1.704 38 C HN 0.593 nan 8.230 nan 0.000 0.571 39 K N 1.329 121.660 120.400 -0.114 0.000 2.242 39 K HA 0.228 4.548 4.320 -0.000 0.000 0.200 39 K C 1.905 178.484 176.600 -0.034 0.000 1.050 39 K CA 0.983 57.245 56.287 -0.042 0.000 0.981 39 K CB -0.068 32.435 32.500 0.005 0.000 0.795 39 K HN 0.468 nan 8.250 nan 0.000 0.477 40 A N 0.232 123.034 122.820 -0.030 0.000 2.337 40 A HA 0.107 4.427 4.320 -0.000 0.000 0.227 40 A C 1.084 178.687 177.584 0.032 0.000 1.259 40 A CA -0.237 51.840 52.037 0.067 0.000 0.870 40 A CB -0.284 18.847 19.000 0.219 0.000 0.927 40 A HN 0.421 nan 8.150 nan 0.000 0.497 41 F N -0.073 119.651 119.950 -0.378 0.000 2.536 41 F HA 0.163 4.690 4.527 -0.000 0.000 0.278 41 F C 1.521 177.197 175.800 -0.207 0.000 0.945 41 F CA 0.834 58.568 58.000 -0.444 0.000 1.244 41 F CB 0.029 38.423 39.000 -1.009 0.000 1.118 41 F HN 0.131 nan 8.300 nan 0.000 0.725 42 N N 1.272 119.792 118.700 -0.300 0.000 2.205 42 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 42 N C 1.745 177.121 175.510 -0.224 0.000 1.015 42 N CA 1.508 54.375 53.050 -0.305 0.000 0.862 42 N CB -0.656 37.779 38.487 -0.086 0.000 0.986 42 N HN 0.475 nan 8.380 nan 0.000 0.429 43 A N -0.266 122.472 122.820 -0.138 0.000 2.123 43 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 43 A C 1.951 179.492 177.584 -0.072 0.000 1.152 43 A CA 0.845 52.834 52.037 -0.080 0.000 0.728 43 A CB 0.082 19.062 19.000 -0.033 0.000 0.814 43 A HN -0.051 nan 8.150 nan 0.000 0.464 44 K N 0.315 120.664 120.400 -0.085 0.000 2.358 44 K HA 0.042 4.362 4.320 -0.000 0.000 0.197 44 K C 0.728 177.258 176.600 -0.117 0.000 1.025 44 K CA 1.118 57.387 56.287 -0.030 0.000 1.104 44 K CB 0.089 32.667 32.500 0.130 0.000 0.855 44 K HN 0.544 nan 8.250 nan 0.000 0.531 45 T N -2.494 111.898 114.554 -0.270 0.000 3.174 45 T HA 0.199 4.549 4.350 -0.000 0.000 0.269 45 T C 0.425 175.009 174.700 -0.193 0.000 1.017 45 T CA -0.359 61.557 62.100 -0.306 0.000 0.899 45 T CB 0.260 68.755 68.868 -0.622 0.000 1.077 45 T HN -0.166 nan 8.240 nan 0.000 0.552 46 D N 0.830 121.149 120.400 -0.136 0.000 2.349 46 D HA 0.214 4.854 4.640 -0.000 0.000 0.214 46 D C 1.679 177.943 176.300 -0.060 0.000 1.063 46 D CA 0.166 54.115 54.000 -0.086 0.000 0.847 46 D CB 0.740 41.498 40.800 -0.070 0.000 0.933 46 D HN 0.443 nan 8.370 nan 0.000 0.513 47 S N -0.634 115.030 115.700 -0.060 0.000 2.527 47 S HA 0.109 4.579 4.470 -0.000 0.000 0.225 47 S C 1.800 176.380 174.600 -0.033 0.000 1.046 47 S CA 0.020 58.197 58.200 -0.037 0.000 0.929 47 S CB 0.126 63.310 63.200 -0.027 0.000 0.851 47 S HN 0.042 nan 8.310 nan 0.000 0.565 48 I N 1.698 122.245 120.570 -0.038 0.000 2.130 48 I HA 0.096 4.266 4.170 -0.000 0.000 0.232 48 I C 0.436 176.535 176.117 -0.031 0.000 1.064 48 I CA 0.797 62.081 61.300 -0.026 0.000 1.338 48 I CB -0.236 37.755 38.000 -0.015 0.000 1.084 48 I HN 0.486 nan 8.210 nan 0.000 0.404 49 E N 0.515 120.685 120.200 -0.049 0.000 2.400 49 E HA 0.389 4.739 4.350 -0.000 0.000 0.285 49 E C -1.106 175.451 176.600 -0.072 0.000 1.005 49 E CA -0.952 55.421 56.400 -0.045 0.000 0.816 49 E CB 1.859 31.547 29.700 -0.021 0.000 1.220 49 E HN -0.041 nan 8.360 nan 0.000 0.426 50 K N 1.058 121.421 120.400 -0.061 0.000 2.397 50 K HA 0.538 4.858 4.320 -0.000 0.000 0.253 50 K C 0.291 176.871 176.600 -0.033 0.000 0.932 50 K CA 0.181 56.426 56.287 -0.069 0.000 0.795 50 K CB 1.529 33.982 32.500 -0.078 0.000 1.159 50 K HN 0.922 nan 8.250 nan 0.000 0.424 51 G N 2.908 111.698 108.800 -0.018 0.000 2.611 51 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.208 51 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.208 51 G C -0.585 174.322 174.900 0.012 0.000 1.201 51 G CA -0.245 44.855 45.100 -0.000 0.000 0.739 51 G HN 0.440 nan 8.290 nan 0.000 0.528 52 L N 3.557 124.785 121.223 0.009 0.000 2.360 52 L HA 0.481 4.821 4.340 -0.000 0.000 0.276 52 L C -1.923 174.967 176.870 0.033 0.000 1.121 52 L CA -1.394 53.457 54.840 0.018 0.000 0.845 52 L CB 0.217 42.283 42.059 0.012 0.000 1.143 52 L HN 0.012 nan 8.230 nan 0.000 0.452 53 P HA 0.071 nan 4.420 nan 0.000 0.260 53 P C -0.522 176.822 177.300 0.074 0.000 1.185 53 P CA 0.560 63.697 63.100 0.061 0.000 0.763 53 P CB 0.261 31.990 31.700 0.048 0.000 0.776 54 I N 6.815 127.453 120.570 0.115 0.000 2.378 54 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 54 I C -2.157 174.050 176.117 0.151 0.000 0.992 54 I CA -2.624 58.756 61.300 0.133 0.000 1.154 54 I CB 2.685 40.785 38.000 0.168 0.000 1.315 54 I HN 0.142 nan 8.210 nan 0.000 0.448 55 P HA 0.182 nan 4.420 nan 0.000 0.291 55 P C -0.854 176.519 177.300 0.121 0.000 1.378 55 P CA -0.152 63.007 63.100 0.098 0.000 0.853 55 P CB 1.680 33.420 31.700 0.066 0.000 1.002 56 V N 4.755 124.752 119.914 0.138 0.000 2.960 56 V HA 0.643 4.763 4.120 -0.000 0.000 0.315 56 V C -1.264 174.892 176.094 0.104 0.000 1.087 56 V CA -0.957 61.445 62.300 0.170 0.000 0.982 56 V CB 2.610 34.619 31.823 0.310 0.000 1.039 56 V HN 0.191 nan 8.190 nan 0.000 0.437 57 V N 5.830 125.810 119.914 0.110 0.000 2.483 57 V HA 0.525 4.645 4.120 -0.000 0.000 0.297 57 V C -0.684 175.461 176.094 0.086 0.000 1.027 57 V CA -0.312 62.020 62.300 0.054 0.000 0.855 57 V CB 1.385 33.203 31.823 -0.009 0.000 0.995 57 V HN 0.754 nan 8.190 nan 0.000 0.424 58 I N 3.667 124.264 120.570 0.045 0.000 2.306 58 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 58 I C 0.561 176.714 176.117 0.061 0.000 1.036 58 I CA 0.258 61.603 61.300 0.075 0.000 1.221 58 I CB 1.447 39.362 38.000 -0.142 0.000 1.385 58 I HN 0.527 nan 8.210 nan 0.000 0.472 59 T N 5.969 120.555 114.554 0.053 0.000 2.811 59 T HA 0.439 4.789 4.350 -0.000 0.000 0.309 59 T C 0.537 175.139 174.700 -0.163 0.000 1.005 59 T CA -0.432 61.671 62.100 0.004 0.000 0.955 59 T CB 0.365 69.185 68.868 -0.080 0.000 0.970 59 T HN 0.175 nan 8.240 nan 0.000 0.496 60 V N 3.034 122.868 119.914 -0.133 0.000 3.556 60 V HA 0.377 4.497 4.120 -0.000 0.000 0.292 60 V C 0.280 176.123 176.094 -0.417 0.000 1.030 60 V CA -0.212 61.925 62.300 -0.272 0.000 1.009 60 V CB 0.685 32.481 31.823 -0.046 0.000 1.242 60 V HN 0.816 nan 8.190 nan 0.000 0.431 61 Y N -0.427 119.937 120.300 0.108 0.000 2.972 61 Y HA 0.642 5.192 4.550 -0.000 0.000 0.229 61 Y C 1.327 177.260 175.900 0.054 0.000 0.980 61 Y CA 0.484 58.630 58.100 0.076 0.000 1.475 61 Y CB -0.122 38.376 38.460 0.064 0.000 1.459 61 Y HN 0.569 nan 8.280 nan 0.000 0.460 62 A N -1.258 121.714 122.820 0.254 0.000 2.465 62 A HA 0.131 4.451 4.320 -0.000 0.000 0.183 62 A C -0.431 177.233 177.584 0.134 0.000 2.089 62 A CA 0.083 52.204 52.037 0.141 0.000 1.171 62 A CB -0.470 18.595 19.000 0.107 0.000 1.039 62 A HN 0.242 nan 8.150 nan 0.000 0.429 63 D N 1.691 122.205 120.400 0.191 0.000 2.722 63 D HA 0.180 4.820 4.640 -0.000 0.000 0.239 63 D C 0.813 177.217 176.300 0.174 0.000 1.249 63 D CA 0.262 54.355 54.000 0.154 0.000 0.830 63 D CB -0.305 40.578 40.800 0.139 0.000 1.025 63 D HN 0.682 nan 8.370 nan 0.000 0.486 64 R N -0.678 119.923 120.500 0.168 0.000 3.679 64 R HA -0.230 4.111 4.340 -0.000 0.000 0.268 64 R C -0.237 176.259 176.300 0.326 0.000 1.129 64 R CA 0.756 56.976 56.100 0.200 0.000 0.747 64 R CB -2.795 27.595 30.300 0.151 0.000 1.116 64 R HN 0.147 nan 8.270 nan 0.000 0.488 65 S N 0.345 116.236 115.700 0.319 0.000 2.472 65 S HA 0.769 5.239 4.470 -0.000 0.000 0.303 65 S C -0.359 174.399 174.600 0.265 0.000 1.099 65 S CA -0.749 57.613 58.200 0.269 0.000 1.077 65 S CB 0.890 64.261 63.200 0.285 0.000 1.031 65 S HN 0.422 nan 8.310 nan 0.000 0.487 66 F N 0.694 120.705 119.950 0.102 0.000 2.626 66 F HA 0.760 5.287 4.527 -0.000 0.000 0.311 66 F C -0.360 175.515 175.800 0.126 0.000 1.088 66 F CA -0.926 57.081 58.000 0.011 0.000 0.949 66 F CB 1.515 40.533 39.000 0.030 0.000 1.322 66 F HN 0.456 nan 8.300 nan 0.000 0.461 67 T N 2.221 116.905 114.554 0.217 0.000 2.841 67 T HA 0.776 5.126 4.350 -0.000 0.000 0.283 67 T C -1.434 173.443 174.700 0.296 0.000 1.000 67 T CA -0.530 61.656 62.100 0.143 0.000 0.977 67 T CB 0.815 69.695 68.868 0.020 0.000 0.979 67 T HN 0.808 nan 8.240 nan 0.000 0.446 68 F N 2.871 122.933 119.950 0.186 0.000 2.591 68 F HA 0.858 5.385 4.527 0.000 0.000 0.309 68 F C -1.341 174.561 175.800 0.170 0.000 1.098 68 F CA -1.091 57.038 58.000 0.214 0.000 0.937 68 F CB 0.969 40.205 39.000 0.394 0.000 1.250 68 F HN 0.469 nan 8.300 nan 0.000 0.447 69 V N -0.306 119.770 119.914 0.270 0.000 3.112 69 V HA 0.787 4.907 4.120 -0.000 0.000 0.310 69 V C -0.659 175.563 176.094 0.213 0.000 1.364 69 V CA -0.993 61.413 62.300 0.176 0.000 1.058 69 V CB 1.728 33.583 31.823 0.053 0.000 1.079 69 V HN 0.970 nan 8.190 nan 0.000 0.463 70 T N 0.430 115.074 114.554 0.150 0.000 2.924 70 T HA 0.693 5.043 4.350 -0.000 0.000 0.291 70 T C -0.593 174.160 174.700 0.089 0.000 1.045 70 T CA -0.611 61.576 62.100 0.145 0.000 1.015 70 T CB 2.243 71.192 68.868 0.135 0.000 1.103 70 T HN 0.696 nan 8.240 nan 0.000 0.496 71 K N -0.050 120.400 120.400 0.083 0.000 2.175 71 K HA 0.616 4.936 4.320 -0.000 0.000 0.257 71 K C -0.128 176.502 176.600 0.050 0.000 1.026 71 K CA -0.813 55.507 56.287 0.056 0.000 0.866 71 K CB 1.553 34.081 32.500 0.047 0.000 1.474 71 K HN 0.783 nan 8.250 nan 0.000 0.442 72 T N -0.273 114.304 114.554 0.037 0.000 2.814 72 T HA 0.412 4.762 4.350 -0.000 0.000 0.284 72 T C -2.437 172.283 174.700 0.033 0.000 0.998 72 T CA -1.411 60.708 62.100 0.031 0.000 0.935 72 T CB 0.685 69.567 68.868 0.023 0.000 1.167 72 T HN 0.174 nan 8.240 nan 0.000 0.545 73 P HA 0.368 nan 4.420 nan 0.000 0.275 73 P C -2.184 175.130 177.300 0.024 0.000 1.266 73 P CA -1.274 61.842 63.100 0.027 0.000 0.793 73 P CB -0.630 31.083 31.700 0.021 0.000 1.074 74 P HA 0.250 nan 4.420 nan 0.000 0.327 74 P C -0.460 176.849 177.300 0.016 0.000 1.342 74 P CA -0.027 63.085 63.100 0.019 0.000 0.761 74 P CB 0.092 31.803 31.700 0.019 0.000 1.675 75 A N -2.222 120.606 122.820 0.013 0.000 2.639 75 A HA 0.601 4.921 4.320 -0.000 0.000 0.221 75 A C 0.403 177.993 177.584 0.009 0.000 0.879 75 A CA 0.602 52.646 52.037 0.011 0.000 1.189 75 A CB -0.633 18.374 19.000 0.010 0.000 1.231 75 A HN 0.370 nan 8.150 nan 0.000 0.457 76 A N -0.739 122.087 122.820 0.010 0.000 2.733 76 A HA 0.487 4.807 4.320 -0.000 0.000 0.232 76 A C 0.919 178.508 177.584 0.009 0.000 1.251 76 A CA 1.003 53.045 52.037 0.008 0.000 1.015 76 A CB -0.110 18.895 19.000 0.008 0.000 1.291 76 A HN 1.304 nan 8.150 nan 0.000 0.595 77 V N -2.926 116.994 119.914 0.010 0.000 3.426 77 V HA 0.275 4.395 4.120 -0.000 0.000 0.279 77 V C 1.354 177.454 176.094 0.010 0.000 1.544 77 V CA 0.555 62.861 62.300 0.010 0.000 1.017 77 V CB -0.802 31.028 31.823 0.012 0.000 0.821 77 V HN 0.253 nan 8.190 nan 0.000 0.432 78 L N 0.187 121.416 121.223 0.010 0.000 2.492 78 L HA 0.282 4.622 4.340 -0.000 0.000 0.223 78 L C 2.081 178.956 176.870 0.007 0.000 1.132 78 L CA 0.900 55.745 54.840 0.009 0.000 0.850 78 L CB -0.546 41.519 42.059 0.010 0.000 0.966 78 L HN 0.278 nan 8.230 nan 0.000 0.454 79 L N -1.234 119.993 121.223 0.007 0.000 2.477 79 L HA 0.104 4.444 4.340 -0.000 0.000 0.220 79 L C 2.162 179.035 176.870 0.005 0.000 1.106 79 L CA 0.423 55.267 54.840 0.006 0.000 0.851 79 L CB -0.432 41.630 42.059 0.006 0.000 0.994 79 L HN 0.113 nan 8.230 nan 0.000 0.462 80 K N 1.582 121.986 120.400 0.006 0.000 2.262 80 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 80 K C 1.779 178.382 176.600 0.005 0.000 1.049 80 K CA 0.649 56.939 56.287 0.005 0.000 0.979 80 K CB 0.136 32.639 32.500 0.005 0.000 0.773 80 K HN 0.351 nan 8.250 nan 0.000 0.474 81 K N -0.056 120.347 120.400 0.005 0.000 2.444 81 K HA 0.194 4.514 4.320 -0.000 0.000 0.193 81 K C 1.459 178.061 176.600 0.004 0.000 1.024 81 K CA 0.611 56.901 56.287 0.005 0.000 1.077 81 K CB 0.557 33.061 32.500 0.005 0.000 0.833 81 K HN -0.044 nan 8.250 nan 0.000 0.517 82 A N 1.199 124.021 122.820 0.004 0.000 1.970 82 A HA 0.397 4.717 4.320 -0.000 0.000 0.204 82 A C 2.289 179.876 177.584 0.004 0.000 1.325 82 A CA 0.548 52.587 52.037 0.004 0.000 0.767 82 A CB -0.284 18.718 19.000 0.004 0.000 0.949 82 A HN 0.303 nan 8.150 nan 0.000 0.481 83 A N -0.774 122.048 122.820 0.004 0.000 1.841 83 A HA 0.371 4.691 4.320 -0.000 0.000 0.214 83 A C 1.719 179.305 177.584 0.003 0.000 1.195 83 A CA 1.979 54.018 52.037 0.003 0.000 0.611 83 A CB -0.840 18.162 19.000 0.003 0.000 0.835 83 A HN 1.937 nan 8.150 nan 0.000 0.443 84 G N -1.020 107.782 108.800 0.003 0.000 2.330 84 G HA2 0.114 4.074 3.960 -0.000 0.000 0.125 84 G HA3 0.114 4.074 3.960 -0.000 0.000 0.125 84 G C -0.262 174.640 174.900 0.003 0.000 1.060 84 G CA -0.147 44.954 45.100 0.003 0.000 0.743 84 G HN 1.222 nan 8.290 nan 0.000 0.480 85 I N -3.585 116.987 120.570 0.003 0.000 2.913 85 I HA 0.662 4.832 4.170 -0.000 0.000 0.302 85 I C 0.436 176.555 176.117 0.003 0.000 1.246 85 I CA -1.453 59.849 61.300 0.003 0.000 1.010 85 I CB 1.804 39.806 38.000 0.003 0.000 1.259 85 I HN -0.062 nan 8.210 nan 0.000 0.434 86 K N 1.077 121.479 120.400 0.003 0.000 2.267 86 K HA 0.286 4.606 4.320 -0.000 0.000 0.213 86 K C 0.562 177.164 176.600 0.003 0.000 1.060 86 K CA 0.225 56.514 56.287 0.003 0.000 0.935 86 K CB 0.324 32.826 32.500 0.003 0.000 1.096 86 K HN 0.595 nan 8.250 nan 0.000 0.468 87 S N 0.719 116.420 115.700 0.003 0.000 2.523 87 S HA 0.237 4.707 4.470 -0.000 0.000 0.275 87 S C 0.675 175.276 174.600 0.002 0.000 1.281 87 S CA -0.544 57.657 58.200 0.002 0.000 1.050 87 S CB 1.326 64.527 63.200 0.002 0.000 0.937 87 S HN 0.433 nan 8.310 nan 0.000 0.492 88 G N 2.542 111.343 108.800 0.002 0.000 2.480 88 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.169 88 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.169 88 G C 1.130 176.031 174.900 0.002 0.000 1.566 88 G CA 1.065 46.166 45.100 0.002 0.000 0.887 88 G HN 0.650 nan 8.290 nan 0.000 0.423 89 S N -3.360 112.341 115.700 0.002 0.000 3.792 89 S HA 0.396 4.866 4.470 -0.000 0.000 0.229 89 S C 1.595 176.196 174.600 0.001 0.000 1.118 89 S CA 1.234 59.435 58.200 0.001 0.000 0.877 89 S CB -0.216 62.985 63.200 0.002 0.000 1.077 89 S HN 2.039 nan 8.310 nan 0.000 0.546 90 G N 2.123 110.923 108.800 0.001 0.000 2.241 90 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 90 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 90 G C 0.300 175.200 174.900 0.001 0.000 0.998 90 G CA 0.728 45.828 45.100 0.001 0.000 0.621 90 G HN 0.844 nan 8.290 nan 0.000 0.519 91 K N -0.192 120.208 120.400 0.001 0.000 3.054 91 K HA 0.416 4.736 4.320 -0.000 0.000 0.203 91 K C -2.834 173.767 176.600 0.001 0.000 1.126 91 K CA -1.035 55.252 56.287 0.001 0.000 1.023 91 K CB 1.498 33.998 32.500 0.001 0.000 0.722 91 K HN 0.210 nan 8.250 nan 0.000 0.441 92 P HA 0.008 nan 4.420 nan 0.000 0.267 92 P C -0.567 176.734 177.300 0.001 0.000 1.201 92 P CA 0.532 63.633 63.100 0.001 0.000 0.775 92 P CB 0.198 31.899 31.700 0.002 0.000 0.854 93 N N -1.138 117.563 118.700 0.001 0.000 2.878 93 N HA -0.218 4.522 4.740 -0.000 0.000 0.247 93 N C 0.605 176.115 175.510 0.001 0.000 1.021 93 N CA 0.706 53.757 53.050 0.001 0.000 0.873 93 N CB -0.819 37.669 38.487 0.001 0.000 1.128 93 N HN 0.495 nan 8.380 nan 0.000 0.571 94 K N -0.219 120.182 120.400 0.001 0.000 2.273 94 K HA 0.118 4.438 4.320 -0.000 0.000 0.206 94 K C -0.329 176.271 176.600 0.001 0.000 1.072 94 K CA 0.360 56.647 56.287 0.001 0.000 0.953 94 K CB 0.376 32.876 32.500 0.001 0.000 1.043 94 K HN 0.021 nan 8.250 nan 0.000 0.477 95 D N 1.318 121.719 120.400 0.001 0.000 2.278 95 D HA 0.193 4.833 4.640 -0.000 0.000 0.245 95 D C -1.151 175.150 176.300 0.001 0.000 1.052 95 D CA -0.424 53.577 54.000 0.001 0.000 0.834 95 D CB 1.702 42.502 40.800 0.001 0.000 1.194 95 D HN -0.278 nan 8.370 nan 0.000 0.481 96 K N 1.396 121.797 120.400 0.001 0.000 2.262 96 K HA 0.175 4.495 4.320 -0.000 0.000 0.288 96 K C 0.584 177.185 176.600 0.002 0.000 1.090 96 K CA -0.242 56.046 56.287 0.002 0.000 0.918 96 K CB 0.605 33.106 32.500 0.002 0.000 1.139 96 K HN 0.131 nan 8.250 nan 0.000 0.462 97 V N 2.021 121.936 119.914 0.002 0.000 3.559 97 V HA 0.083 4.203 4.120 -0.000 0.000 0.272 97 V C 1.077 177.172 176.094 0.002 0.000 1.235 97 V CA 0.930 63.231 62.300 0.002 0.000 1.192 97 V CB -1.660 30.164 31.823 0.002 0.000 0.930 97 V HN 0.937 nan 8.190 nan 0.000 0.492 98 G N 0.397 109.198 108.800 0.002 0.000 2.455 98 G HA2 0.379 4.339 3.960 -0.000 0.000 0.223 98 G HA3 0.379 4.339 3.960 -0.000 0.000 0.223 98 G C -1.196 173.705 174.900 0.002 0.000 1.226 98 G CA -0.248 44.853 45.100 0.002 0.000 0.948 98 G HN 0.466 nan 8.290 nan 0.000 0.478 99 K N -1.134 119.267 120.400 0.002 0.000 2.568 99 K HA 0.762 5.082 4.320 -0.000 0.000 0.273 99 K C -1.608 174.993 176.600 0.003 0.000 0.951 99 K CA -1.047 55.241 56.287 0.002 0.000 0.854 99 K CB 2.265 34.766 32.500 0.002 0.000 1.424 99 K HN 0.618 nan 8.250 nan 0.000 0.427 100 I N 1.374 121.945 120.570 0.003 0.000 2.586 100 I HA 0.194 4.364 4.170 -0.000 0.000 0.288 100 I C -0.357 175.761 176.117 0.003 0.000 1.147 100 I CA -0.696 60.605 61.300 0.003 0.000 1.047 100 I CB 1.543 39.545 38.000 0.003 0.000 1.244 100 I HN 0.727 nan 8.210 nan 0.000 0.429 101 S N 4.165 119.867 115.700 0.003 0.000 2.596 101 S HA 0.211 4.681 4.470 -0.000 0.000 0.260 101 S C 1.379 175.980 174.600 0.003 0.000 1.336 101 S CA -0.266 57.936 58.200 0.002 0.000 0.993 101 S CB 1.106 64.307 63.200 0.002 0.000 0.923 101 S HN 0.657 nan 8.310 nan 0.000 0.567 102 R N 0.391 120.892 120.500 0.003 0.000 2.148 102 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 102 R C 2.011 178.313 176.300 0.003 0.000 1.088 102 R CA 1.128 57.230 56.100 0.003 0.000 0.985 102 R CB -0.489 29.812 30.300 0.002 0.000 0.880 102 R HN 0.696 nan 8.270 nan 0.000 0.451 103 A N 0.211 123.033 122.820 0.003 0.000 2.016 103 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 103 A C 1.753 179.339 177.584 0.003 0.000 1.162 103 A CA 0.714 52.752 52.037 0.003 0.000 0.662 103 A CB -0.095 18.906 19.000 0.003 0.000 0.812 103 A HN 0.382 nan 8.150 nan 0.000 0.450 104 Q N -0.834 118.968 119.800 0.003 0.000 2.472 104 Q HA 0.174 4.514 4.340 -0.000 0.000 0.208 104 Q C 0.818 176.821 176.000 0.004 0.000 0.958 104 Q CA 0.439 56.245 55.803 0.004 0.000 0.932 104 Q CB 0.034 28.774 28.738 0.004 0.000 1.007 104 Q HN 0.640 nan 8.270 nan 0.000 0.508 105 L N -0.858 120.367 121.223 0.004 0.000 2.966 105 L HA 0.163 4.503 4.340 -0.000 0.000 0.262 105 L C 1.483 178.355 176.870 0.004 0.000 1.165 105 L CA 0.157 55.000 54.840 0.004 0.000 0.978 105 L CB 0.448 42.509 42.059 0.004 0.000 1.337 105 L HN 0.125 nan 8.230 nan 0.000 0.563 106 Q N -0.120 119.682 119.800 0.004 0.000 2.189 106 Q HA 0.068 4.408 4.340 -0.000 0.000 0.223 106 Q C 1.174 177.176 176.000 0.004 0.000 0.828 106 Q CA 0.052 55.857 55.803 0.004 0.000 0.967 106 Q CB 1.040 29.780 28.738 0.003 0.000 1.139 106 Q HN 0.477 nan 8.270 nan 0.000 0.497 107 E N 0.317 120.520 120.200 0.004 0.000 2.057 107 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 107 E C 1.350 177.953 176.600 0.005 0.000 0.969 107 E CA 0.555 56.958 56.400 0.004 0.000 0.812 107 E CB 0.236 29.939 29.700 0.004 0.000 0.777 107 E HN 0.302 nan 8.360 nan 0.000 0.455 108 I N 1.120 121.693 120.570 0.006 0.000 3.454 108 I HA -0.106 4.064 4.170 -0.000 0.000 0.297 108 I C 1.742 177.863 176.117 0.007 0.000 1.298 108 I CA 0.094 61.398 61.300 0.007 0.000 1.297 108 I CB -0.104 37.900 38.000 0.007 0.000 1.017 108 I HN 0.064 nan 8.210 nan 0.000 0.528 109 A N -0.149 122.675 122.820 0.006 0.000 2.108 109 A HA 0.068 4.388 4.320 -0.000 0.000 0.206 109 A C 2.186 179.773 177.584 0.005 0.000 1.212 109 A CA 0.166 52.206 52.037 0.005 0.000 0.843 109 A CB 0.110 19.113 19.000 0.005 0.000 0.902 109 A HN 0.343 nan 8.150 nan 0.000 0.477 110 Q N -0.748 119.055 119.800 0.005 0.000 2.339 110 Q HA -0.021 4.319 4.340 -0.000 0.000 0.205 110 Q C 1.564 177.568 176.000 0.005 0.000 0.925 110 Q CA 1.316 57.122 55.803 0.005 0.000 0.898 110 Q CB 0.123 28.863 28.738 0.004 0.000 1.013 110 Q HN 0.584 nan 8.270 nan 0.000 0.504 111 T N 1.508 116.065 114.554 0.006 0.000 2.915 111 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 111 T C 0.502 175.207 174.700 0.008 0.000 1.071 111 T CA 1.030 63.134 62.100 0.007 0.000 1.132 111 T CB 0.016 68.889 68.868 0.008 0.000 0.878 111 T HN 0.119 nan 8.240 nan 0.000 0.479 112 K N 1.204 121.609 120.400 0.008 0.000 2.598 112 K HA 0.603 4.923 4.320 -0.000 0.000 0.226 112 K C 0.874 177.479 176.600 0.008 0.000 1.156 112 K CA -0.364 55.928 56.287 0.009 0.000 1.122 112 K CB 0.959 33.465 32.500 0.010 0.000 1.739 112 K HN 0.097 nan 8.250 nan 0.000 0.472 113 A N 1.187 124.012 122.820 0.007 0.000 1.862 113 A HA 0.130 4.450 4.320 -0.000 0.000 0.211 113 A C 1.780 179.367 177.584 0.006 0.000 1.220 113 A CA 0.852 52.893 52.037 0.006 0.000 0.616 113 A CB -0.062 18.941 19.000 0.005 0.000 0.878 113 A HN 0.493 nan 8.150 nan 0.000 0.453 114 A N -0.989 121.835 122.820 0.006 0.000 2.532 114 A HA 0.428 4.748 4.320 -0.000 0.000 0.273 114 A C 0.580 178.168 177.584 0.007 0.000 1.342 114 A CA 0.631 52.672 52.037 0.006 0.000 0.929 114 A CB -0.322 18.681 19.000 0.005 0.000 1.051 114 A HN 0.343 nan 8.150 nan 0.000 0.521 115 D N -1.571 118.834 120.400 0.008 0.000 2.448 115 D HA 0.218 4.858 4.640 -0.000 0.000 0.256 115 D C 0.488 176.793 176.300 0.008 0.000 1.108 115 D CA 0.333 54.339 54.000 0.009 0.000 0.848 115 D CB 0.201 41.009 40.800 0.013 0.000 1.281 115 D HN 0.310 nan 8.370 nan 0.000 0.509 116 M N 0.455 120.060 119.600 0.008 0.000 2.409 116 M HA 0.213 4.693 4.480 -0.000 0.000 0.329 116 M C 0.618 176.921 176.300 0.006 0.000 1.180 116 M CA 0.102 55.406 55.300 0.007 0.000 1.053 116 M CB 1.819 34.423 32.600 0.007 0.000 1.586 116 M HN -0.093 nan 8.290 nan 0.000 0.461 117 T N -1.694 112.863 114.554 0.006 0.000 3.223 117 T HA 0.283 4.633 4.350 -0.000 0.000 0.259 117 T C 0.588 175.290 174.700 0.004 0.000 1.015 117 T CA -0.556 61.546 62.100 0.005 0.000 0.908 117 T CB -0.554 68.317 68.868 0.005 0.000 1.054 117 T HN 0.771 nan 8.240 nan 0.000 0.567 118 G N 0.237 109.040 108.800 0.005 0.000 2.349 118 G HA2 0.534 4.494 3.960 -0.000 0.000 0.281 118 G HA3 0.534 4.494 3.960 -0.000 0.000 0.281 118 G C 1.000 175.902 174.900 0.004 0.000 1.182 118 G CA -0.247 44.855 45.100 0.004 0.000 0.899 118 G HN 0.390 nan 8.290 nan 0.000 0.455 119 A N 3.035 125.857 122.820 0.003 0.000 1.845 119 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 119 A C 1.342 178.928 177.584 0.003 0.000 1.195 119 A CA 1.121 53.160 52.037 0.003 0.000 0.616 119 A CB -0.293 18.709 19.000 0.003 0.000 0.832 119 A HN 0.565 nan 8.150 nan 0.000 0.443 120 D N -1.338 119.063 120.400 0.003 0.000 2.414 120 D HA 0.289 4.929 4.640 -0.000 0.000 0.259 120 D C 1.364 177.666 176.300 0.003 0.000 1.269 120 D CA -0.218 53.783 54.000 0.003 0.000 1.028 120 D CB 0.370 41.172 40.800 0.003 0.000 1.093 120 D HN 0.202 nan 8.370 nan 0.000 0.545 121 I N -0.040 120.532 120.570 0.003 0.000 2.852 121 I HA -0.145 4.025 4.170 -0.000 0.000 0.264 121 I C 1.819 177.938 176.117 0.003 0.000 1.179 121 I CA 0.547 61.849 61.300 0.003 0.000 1.480 121 I CB -0.061 37.941 38.000 0.003 0.000 1.111 121 I HN 0.211 nan 8.210 nan 0.000 0.441 122 E N 1.711 121.913 120.200 0.003 0.000 2.058 122 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 122 E C 2.292 178.894 176.600 0.003 0.000 0.997 122 E CA 1.680 58.082 56.400 0.003 0.000 0.801 122 E CB -0.333 29.369 29.700 0.003 0.000 0.746 122 E HN 0.479 nan 8.360 nan 0.000 0.450 123 A N 1.777 124.599 122.820 0.003 0.000 1.837 123 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 123 A C 2.341 179.928 177.584 0.004 0.000 1.210 123 A CA 2.618 54.657 52.037 0.003 0.000 0.632 123 A CB -0.980 18.022 19.000 0.003 0.000 0.843 123 A HN 0.422 nan 8.150 nan 0.000 0.448 124 M N -1.671 117.931 119.600 0.004 0.000 2.279 124 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 124 M C 1.729 178.031 176.300 0.005 0.000 1.062 124 M CA 2.252 57.555 55.300 0.005 0.000 1.099 124 M CB -1.364 31.239 32.600 0.005 0.000 1.394 124 M HN 0.239 nan 8.290 nan 0.000 0.426 125 T N 1.112 115.668 114.554 0.004 0.000 2.915 125 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 125 T C 1.785 176.488 174.700 0.004 0.000 1.071 125 T CA 1.422 63.525 62.100 0.004 0.000 1.132 125 T CB -0.209 68.661 68.868 0.004 0.000 0.878 125 T HN 0.538 nan 8.240 nan 0.000 0.479 126 R N 0.712 121.214 120.500 0.004 0.000 2.275 126 R HA 0.190 4.530 4.340 -0.000 0.000 0.199 126 R C 2.195 178.497 176.300 0.004 0.000 0.989 126 R CA 0.410 56.512 56.100 0.004 0.000 1.016 126 R CB 0.114 30.416 30.300 0.003 0.000 0.918 126 R HN 0.120 nan 8.270 nan 0.000 0.473 127 S N 0.288 115.991 115.700 0.005 0.000 2.603 127 S HA 0.135 4.605 4.470 -0.000 0.000 0.220 127 S C 1.182 175.785 174.600 0.005 0.000 0.967 127 S CA 0.463 58.666 58.200 0.005 0.000 0.920 127 S CB 0.196 63.399 63.200 0.006 0.000 0.773 127 S HN 0.192 nan 8.310 nan 0.000 0.529 128 I N 0.295 120.868 120.570 0.005 0.000 4.471 128 I HA 0.162 4.332 4.170 -0.000 0.000 0.326 128 I C 1.659 177.779 176.117 0.005 0.000 1.300 128 I CA 0.340 61.643 61.300 0.005 0.000 1.237 128 I CB -0.875 37.128 38.000 0.005 0.000 1.195 128 I HN 0.200 nan 8.210 nan 0.000 0.427 129 E N 1.572 121.775 120.200 0.004 0.000 2.171 129 E HA -0.169 4.181 4.350 -0.000 0.000 0.197 129 E C 2.156 178.759 176.600 0.004 0.000 0.997 129 E CA 1.463 57.865 56.400 0.004 0.000 0.810 129 E CB -0.085 29.617 29.700 0.003 0.000 0.738 129 E HN 0.554 nan 8.360 nan 0.000 0.467 130 G N 0.925 109.728 108.800 0.004 0.000 2.437 130 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.212 130 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.212 130 G C 1.717 176.619 174.900 0.004 0.000 1.174 130 G CA 0.907 46.010 45.100 0.004 0.000 0.811 130 G HN 0.344 nan 8.290 nan 0.000 0.537 131 T N -0.456 114.101 114.554 0.005 0.000 3.139 131 T HA 0.278 4.628 4.350 -0.000 0.000 0.267 131 T C 2.182 176.885 174.700 0.005 0.000 1.164 131 T CA 1.341 63.444 62.100 0.005 0.000 1.075 131 T CB 0.015 68.887 68.868 0.006 0.000 0.904 131 T HN 0.285 nan 8.240 nan 0.000 0.540 132 A N 2.020 124.843 122.820 0.004 0.000 1.887 132 A HA 0.240 4.560 4.320 -0.000 0.000 0.212 132 A C 2.125 179.711 177.584 0.004 0.000 1.198 132 A CA 0.109 52.148 52.037 0.004 0.000 0.628 132 A CB -0.189 18.814 19.000 0.004 0.000 0.847 132 A HN 0.437 nan 8.150 nan 0.000 0.449 133 R N 0.396 120.898 120.500 0.003 0.000 3.732 133 R HA 0.276 4.616 4.340 -0.000 0.000 0.258 133 R C 0.636 176.938 176.300 0.003 0.000 1.661 133 R CA 0.129 56.230 56.100 0.003 0.000 1.424 133 R CB -0.022 30.279 30.300 0.003 0.000 1.308 133 R HN 0.440 nan 8.270 nan 0.000 0.634 134 S N 0.741 116.443 115.700 0.003 0.000 2.438 134 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 134 S C 1.392 175.993 174.600 0.003 0.000 1.045 134 S CA 0.359 58.560 58.200 0.003 0.000 0.940 134 S CB 0.304 63.506 63.200 0.004 0.000 0.863 134 S HN 0.402 nan 8.310 nan 0.000 0.539 135 M N 0.703 120.304 119.600 0.003 0.000 2.549 135 M HA 0.525 5.005 4.480 -0.000 0.000 0.273 135 M C 0.523 176.825 176.300 0.003 0.000 1.213 135 M CA -0.152 55.149 55.300 0.003 0.000 0.976 135 M CB 0.220 32.822 32.600 0.003 0.000 1.457 135 M HN 0.190 nan 8.290 nan 0.000 0.485 136 G N 2.077 110.878 108.800 0.002 0.000 2.623 136 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.281 136 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.281 136 G C -1.026 173.876 174.900 0.002 0.000 1.087 136 G CA -0.516 44.585 45.100 0.002 0.000 1.244 136 G HN 0.522 nan 8.290 nan 0.000 0.544 137 L N 0.217 121.442 121.223 0.002 0.000 2.422 137 L HA 0.836 5.176 4.340 -0.000 0.000 0.264 137 L C -0.034 176.837 176.870 0.002 0.000 0.984 137 L CA -1.381 53.461 54.840 0.003 0.000 0.819 137 L CB 2.612 44.673 42.059 0.003 0.000 1.330 137 L HN 0.148 nan 8.230 nan 0.000 0.410 138 V N 2.046 121.962 119.914 0.002 0.000 2.760 138 V HA 0.363 4.483 4.120 -0.000 0.000 0.309 138 V C -0.301 175.794 176.094 0.002 0.000 1.077 138 V CA -0.885 61.416 62.300 0.002 0.000 0.910 138 V CB 2.651 34.475 31.823 0.002 0.000 1.008 138 V HN 0.487 nan 8.190 nan 0.000 0.424 139 V N 1.814 121.729 119.914 0.002 0.000 2.614 139 V HA 0.560 4.680 4.120 -0.000 0.000 0.291 139 V C 0.104 176.200 176.094 0.002 0.000 1.049 139 V CA -0.122 62.179 62.300 0.002 0.000 1.038 139 V CB 1.170 32.995 31.823 0.002 0.000 0.980 139 V HN 0.975 nan 8.190 nan 0.000 0.481 140 E N 2.722 122.923 120.200 0.002 0.000 3.170 140 E HA 0.269 4.619 4.350 -0.000 0.000 0.212 140 E C -0.225 176.376 176.600 0.002 0.000 1.143 140 E CA -0.457 55.944 56.400 0.002 0.000 1.139 140 E CB -0.105 29.596 29.700 0.002 0.000 1.346 140 E HN 0.922 nan 8.360 nan 0.000 0.432 141 D N 0.000 120.401 120.400 0.002 0.000 6.856 141 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.002 0.000 0.868 141 D CB 0.000 40.801 40.800 0.002 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683