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 2xtg_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.910 176.300 -0.650 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 K N 0.923 120.891 120.400 -0.720 0.000 2.579 2 K HA 0.185 4.505 4.320 0.000 0.000 0.267 2 K C 0.806 176.948 176.600 -0.763 0.000 1.011 2 K CA 1.700 57.421 56.287 -0.944 0.000 1.078 2 K CB 0.256 32.622 32.500 -0.223 0.000 0.782 2 K HN 0.882 nan 8.250 nan 0.000 0.468 3 G N 1.433 109.830 108.800 -0.672 0.000 2.429 3 G HA2 0.454 4.414 3.960 0.000 0.000 0.300 3 G HA3 0.454 4.414 3.960 0.000 0.000 0.300 3 G C -1.758 173.130 174.900 -0.019 0.000 1.598 3 G CA -0.756 44.221 45.100 -0.205 0.000 0.863 3 G HN 0.609 nan 8.290 nan 0.000 0.614 4 I N 0.237 120.851 120.570 0.072 0.000 3.181 4 I HA 0.705 4.875 4.170 0.000 0.000 0.311 4 I C -1.280 174.924 176.117 0.146 0.000 1.287 4 I CA -1.502 59.870 61.300 0.119 0.000 0.958 4 I CB 1.951 39.985 38.000 0.056 0.000 1.294 4 I HN 0.548 nan 8.210 nan 0.000 0.467 5 L N 3.343 124.687 121.223 0.201 0.000 2.387 5 L HA 0.926 5.266 4.340 0.000 0.000 0.266 5 L C 0.381 177.344 176.870 0.157 0.000 1.059 5 L CA -0.375 54.555 54.840 0.150 0.000 0.801 5 L CB 1.259 43.457 42.059 0.233 0.000 1.223 5 L HN 0.849 nan 8.230 nan 0.000 0.456 6 G N -0.195 108.490 108.800 -0.192 0.000 2.489 6 G HA2 0.457 4.417 3.960 0.000 0.000 0.305 6 G HA3 0.457 4.417 3.960 0.000 0.000 0.305 6 G C -2.187 172.488 174.900 -0.376 0.000 1.311 6 G CA -0.388 44.575 45.100 -0.227 0.000 0.813 6 G HN 0.421 nan 8.290 nan 0.000 0.480 7 V N 0.270 120.084 119.914 -0.167 0.000 2.567 7 V HA 0.623 4.743 4.120 0.000 0.000 0.298 7 V C -0.031 176.037 176.094 -0.044 0.000 1.047 7 V CA -0.922 61.298 62.300 -0.132 0.000 0.880 7 V CB 1.387 33.138 31.823 -0.120 0.000 1.009 7 V HN 0.941 nan 8.190 nan 0.000 0.429 8 K N 4.875 125.245 120.400 -0.049 0.000 2.366 8 K HA 0.028 4.348 4.320 0.000 0.000 0.272 8 K C 0.959 177.550 176.600 -0.015 0.000 1.151 8 K CA 0.949 57.220 56.287 -0.028 0.000 1.173 8 K CB 0.888 33.367 32.500 -0.036 0.000 0.853 8 K HN 0.857 nan 8.250 nan 0.000 0.473 9 V N 2.221 122.135 119.914 -0.001 0.000 2.379 9 V HA 0.349 4.469 4.120 0.000 0.000 0.243 9 V C 0.820 176.914 176.094 -0.000 0.000 1.035 9 V CA 1.477 63.781 62.300 0.006 0.000 1.035 9 V CB -0.532 31.301 31.823 0.018 0.000 0.673 9 V HN 0.915 nan 8.190 nan 0.000 0.457 10 G N 0.081 108.879 108.800 -0.004 0.000 2.324 10 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 10 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 10 G C -1.171 173.723 174.900 -0.011 0.000 1.297 10 G CA -0.470 44.625 45.100 -0.008 0.000 0.853 10 G HN 1.166 nan 8.290 nan 0.000 0.535 11 M N -0.676 118.915 119.600 -0.015 0.000 2.531 11 M HA 0.913 5.393 4.480 0.000 0.000 0.286 11 M C -0.395 175.890 176.300 -0.026 0.000 1.232 11 M CA -0.454 54.834 55.300 -0.021 0.000 0.877 11 M CB 2.445 35.030 32.600 -0.025 0.000 1.726 11 M HN 1.501 nan 8.290 nan 0.000 0.463 12 T N -0.872 113.662 114.554 -0.034 0.000 2.661 12 T HA 0.705 5.055 4.350 0.000 0.000 0.305 12 T C -1.258 173.402 174.700 -0.067 0.000 1.441 12 T CA -1.198 60.875 62.100 -0.045 0.000 0.999 12 T CB 1.748 70.596 68.868 -0.035 0.000 1.650 12 T HN 1.158 nan 8.240 nan 0.000 0.489 13 R N 0.040 120.480 120.500 -0.100 0.000 2.892 13 R HA 0.916 5.256 4.340 0.000 0.000 0.265 13 R C -0.179 175.995 176.300 -0.210 0.000 1.025 13 R CA -1.122 54.883 56.100 -0.159 0.000 0.982 13 R CB 1.440 31.619 30.300 -0.201 0.000 1.185 13 R HN 0.865 nan 8.270 nan 0.000 0.484 14 I N -3.062 117.349 120.570 -0.264 0.000 3.971 14 I HA 0.624 4.794 4.170 0.000 0.000 0.253 14 I C -1.047 174.771 176.117 -0.499 0.000 1.103 14 I CA -1.428 59.729 61.300 -0.238 0.000 1.343 14 I CB 1.153 39.118 38.000 -0.058 0.000 1.364 14 I HN 0.398 nan 8.210 nan 0.000 0.444 15 F N 1.137 121.087 119.950 0.000 0.000 2.716 15 F HA 0.503 5.030 4.527 0.000 0.000 0.354 15 F C -0.244 175.555 175.800 -0.000 0.000 1.168 15 F CA -0.399 57.601 58.000 -0.000 0.000 1.045 15 F CB 1.400 40.400 39.000 0.000 0.000 1.311 15 F HN 0.138 nan 8.300 nan 0.000 0.477 16 R N 2.688 123.272 120.500 0.141 0.000 2.229 16 R HA 0.194 4.534 4.340 0.000 0.000 0.328 16 R C 0.289 176.640 176.300 0.086 0.000 1.009 16 R CA -0.148 56.004 56.100 0.087 0.000 0.864 16 R CB 1.058 31.382 30.300 0.040 0.000 1.085 16 R HN 0.781 nan 8.270 nan 0.000 0.453 17 D N 1.445 121.886 120.400 0.068 0.000 4.541 17 D HA -0.286 4.354 4.640 0.000 0.000 0.226 17 D C 0.132 176.469 176.300 0.062 0.000 0.548 17 D CA 2.070 56.100 54.000 0.050 0.000 1.208 17 D CB -0.254 40.568 40.800 0.037 0.000 0.737 17 D HN 0.615 nan 8.370 nan 0.000 0.401 18 D N -0.119 120.322 120.400 0.069 0.000 2.539 18 D HA 0.096 4.736 4.640 0.000 0.000 0.232 18 D C 0.261 176.633 176.300 0.120 0.000 1.256 18 D CA -0.066 53.977 54.000 0.072 0.000 0.810 18 D CB 0.963 41.785 40.800 0.036 0.000 1.090 18 D HN 0.450 nan 8.370 nan 0.000 0.519 19 R N -0.195 120.386 120.500 0.135 0.000 2.758 19 R HA 0.801 5.141 4.340 0.000 0.000 0.265 19 R C -0.581 175.816 176.300 0.162 0.000 1.016 19 R CA -0.807 55.373 56.100 0.133 0.000 1.040 19 R CB 1.452 31.788 30.300 0.060 0.000 1.152 19 R HN -0.192 nan 8.270 nan 0.000 0.503 20 A N 1.543 124.388 122.820 0.041 0.000 2.271 20 A HA 0.492 4.812 4.320 0.000 0.000 0.317 20 A C -0.234 177.250 177.584 -0.166 0.000 1.245 20 A CA -0.752 51.141 52.037 -0.239 0.000 0.857 20 A CB 1.012 19.791 19.000 -0.367 0.000 1.175 20 A HN 0.685 nan 8.150 nan 0.000 0.512 21 V N 1.212 121.020 119.914 -0.177 0.000 2.459 21 V HA 0.818 4.938 4.120 0.000 0.000 0.295 21 V C -2.752 173.265 176.094 -0.129 0.000 1.029 21 V CA -2.355 59.878 62.300 -0.112 0.000 0.874 21 V CB 1.712 33.495 31.823 -0.065 0.000 0.985 21 V HN 0.726 nan 8.190 nan 0.000 0.438 22 P HA 0.540 nan 4.420 nan 0.000 0.282 22 P C -0.797 176.464 177.300 -0.066 0.000 1.249 22 P CA -0.264 62.784 63.100 -0.086 0.000 0.806 22 P CB 1.862 33.521 31.700 -0.069 0.000 0.984 23 V N -1.337 118.541 119.914 -0.060 0.000 2.971 23 V HA 0.718 4.838 4.120 0.000 0.000 0.309 23 V C -0.476 175.596 176.094 -0.036 0.000 1.130 23 V CA -0.715 61.558 62.300 -0.045 0.000 0.964 23 V CB 1.511 33.310 31.823 -0.040 0.000 1.029 23 V HN 0.644 nan 8.190 nan 0.000 0.427 24 T N 1.904 116.440 114.554 -0.030 0.000 2.888 24 T HA 0.783 5.133 4.350 0.000 0.000 0.284 24 T C -0.783 173.908 174.700 -0.015 0.000 1.017 24 T CA -0.319 61.767 62.100 -0.023 0.000 1.022 24 T CB 1.571 70.424 68.868 -0.026 0.000 1.013 24 T HN 0.892 nan 8.240 nan 0.000 0.465 25 V N 5.451 125.361 119.914 -0.007 0.000 2.815 25 V HA 0.711 4.831 4.120 0.000 0.000 0.314 25 V C -0.213 175.888 176.094 0.012 0.000 1.064 25 V CA -0.870 61.433 62.300 0.006 0.000 0.952 25 V CB 1.666 33.497 31.823 0.013 0.000 1.020 25 V HN 0.902 nan 8.190 nan 0.000 0.439 26 I N 1.353 121.940 120.570 0.028 0.000 2.722 26 I HA 0.548 4.718 4.170 0.000 0.000 0.295 26 I C -1.337 174.822 176.117 0.070 0.000 1.161 26 I CA -1.009 60.312 61.300 0.036 0.000 1.032 26 I CB 2.135 40.154 38.000 0.032 0.000 1.244 26 I HN 0.369 nan 8.210 nan 0.000 0.421 27 L N 4.599 125.876 121.223 0.089 0.000 2.268 27 L HA 0.577 4.917 4.340 0.000 0.000 0.289 27 L C 0.640 177.657 176.870 0.245 0.000 1.064 27 L CA 0.180 55.110 54.840 0.150 0.000 0.824 27 L CB 1.054 43.218 42.059 0.175 0.000 1.202 27 L HN 0.834 nan 8.230 nan 0.000 0.433 28 A N 4.714 127.660 122.820 0.209 0.000 3.258 28 A HA 0.519 4.839 4.320 0.000 0.000 0.275 28 A C 0.985 178.685 177.584 0.193 0.000 1.452 28 A CA -0.050 52.136 52.037 0.247 0.000 1.120 28 A CB -1.128 17.974 19.000 0.171 0.000 1.107 28 A HN 0.769 nan 8.150 nan 0.000 0.651 29 G N 1.323 110.250 108.800 0.212 0.000 2.241 29 G HA2 0.221 4.181 3.960 0.000 0.000 0.235 29 G HA3 0.221 4.181 3.960 0.000 0.000 0.235 29 G C -2.428 172.350 174.900 -0.204 0.000 1.127 29 G CA -0.411 44.620 45.100 -0.114 0.000 0.867 29 G HN 0.371 nan 8.290 nan 0.000 0.473 30 P HA 0.005 nan 4.420 nan 0.000 0.253 30 P C -0.047 177.140 177.300 -0.188 0.000 1.159 30 P CA 0.163 63.183 63.100 -0.133 0.000 0.779 30 P CB 0.154 31.783 31.700 -0.119 0.000 0.745 31 C N 7.991 127.232 119.300 -0.097 0.000 2.225 31 C HA 0.258 4.718 4.460 0.000 0.000 0.328 31 C C -1.952 173.019 174.990 -0.032 0.000 1.187 31 C CA -1.695 57.292 59.018 -0.051 0.000 1.665 31 C CB 0.042 27.824 27.740 0.071 0.000 2.253 31 C HN 0.479 nan 8.230 nan 0.000 0.497 32 P HA 0.048 nan 4.420 nan 0.000 0.265 32 P C 0.262 177.562 177.300 -0.000 0.000 1.222 32 P CA 0.343 63.423 63.100 -0.033 0.000 0.767 32 P CB 0.452 32.127 31.700 -0.041 0.000 0.801 33 V N 5.366 125.275 119.914 -0.008 0.000 2.999 33 V HA 0.071 4.191 4.120 0.000 0.000 0.307 33 V C 0.728 176.867 176.094 0.075 0.000 1.084 33 V CA 0.820 63.134 62.300 0.023 0.000 1.155 33 V CB 1.007 32.827 31.823 -0.005 0.000 0.975 33 V HN 0.386 nan 8.190 nan 0.000 0.490 34 V N 5.580 125.568 119.914 0.123 0.000 3.861 34 V HA 0.433 4.553 4.120 0.000 0.000 0.454 34 V C -0.445 175.754 176.094 0.175 0.000 1.667 34 V CA 0.749 63.154 62.300 0.175 0.000 1.793 34 V CB -0.281 31.610 31.823 0.114 0.000 1.098 34 V HN 1.153 nan 8.190 nan 0.000 0.544 35 Q N 0.686 120.579 119.800 0.155 0.000 3.294 35 Q HA 0.178 4.518 4.340 0.000 0.000 0.161 35 Q C -1.517 174.490 176.000 0.011 0.000 1.004 35 Q CA -0.420 55.409 55.803 0.043 0.000 1.175 35 Q CB 0.638 29.382 28.738 0.010 0.000 1.972 35 Q HN 0.427 nan 8.270 nan 0.000 0.581 36 R N 1.479 121.956 120.500 -0.038 0.000 2.606 36 R HA 0.616 4.956 4.340 0.000 0.000 0.249 36 R C -0.455 175.778 176.300 -0.112 0.000 1.127 36 R CA -0.517 55.549 56.100 -0.056 0.000 1.133 36 R CB 0.792 31.058 30.300 -0.056 0.000 1.243 36 R HN 0.419 nan 8.270 nan 0.000 0.558 37 R N 0.554 120.955 120.500 -0.164 0.000 2.629 37 R HA 0.225 4.565 4.340 0.000 0.000 0.275 37 R C -0.959 175.152 176.300 -0.315 0.000 1.719 37 R CA -0.362 55.554 56.100 -0.307 0.000 1.472 37 R CB 1.070 31.064 30.300 -0.511 0.000 1.237 37 R HN 0.702 nan 8.270 nan 0.000 0.589 38 T N 3.925 118.357 114.554 -0.203 0.000 2.923 38 T HA -0.018 4.332 4.350 0.000 0.000 0.309 38 T C -1.206 173.401 174.700 -0.155 0.000 1.059 38 T CA -0.200 61.812 62.100 -0.145 0.000 1.133 38 T CB 0.547 69.350 68.868 -0.107 0.000 1.053 38 T HN 0.270 nan 8.240 nan 0.000 0.530 39 P HA 0.062 nan 4.420 nan 0.000 0.245 39 P C 0.589 177.870 177.300 -0.031 0.000 1.212 39 P CA 0.686 63.758 63.100 -0.046 0.000 0.774 39 P CB 0.468 32.165 31.700 -0.005 0.000 0.999 40 E N 0.604 120.776 120.200 -0.046 0.000 2.192 40 E HA 0.011 4.361 4.350 0.000 0.000 0.196 40 E C 1.723 178.299 176.600 -0.040 0.000 0.922 40 E CA 0.336 56.717 56.400 -0.031 0.000 0.924 40 E CB 0.003 29.686 29.700 -0.028 0.000 0.911 40 E HN 0.214 nan 8.360 nan 0.000 0.478 41 K N 0.202 120.565 120.400 -0.061 0.000 2.505 41 K HA 0.058 4.378 4.320 0.000 0.000 0.192 41 K C 0.074 176.628 176.600 -0.077 0.000 1.025 41 K CA 0.861 57.112 56.287 -0.060 0.000 1.086 41 K CB 0.483 32.944 32.500 -0.065 0.000 0.840 41 K HN 0.012 nan 8.250 nan 0.000 0.514 42 D N -0.220 120.116 120.400 -0.107 0.000 2.401 42 D HA 0.053 4.693 4.640 0.000 0.000 0.269 42 D C 0.671 176.955 176.300 -0.027 0.000 1.117 42 D CA 0.660 54.579 54.000 -0.135 0.000 0.829 42 D CB 1.106 41.679 40.800 -0.377 0.000 1.350 42 D HN 0.345 nan 8.370 nan 0.000 0.529 43 G N 1.840 110.628 108.800 -0.020 0.000 2.160 43 G HA2 -0.350 3.610 3.960 0.000 0.000 0.251 43 G HA3 -0.350 3.610 3.960 0.000 0.000 0.251 43 G C 0.478 175.503 174.900 0.208 0.000 1.008 43 G CA 1.274 46.424 45.100 0.084 0.000 0.724 43 G HN 0.498 nan 8.290 nan 0.000 0.514 44 Y N -3.765 116.541 120.300 0.010 0.000 2.506 44 Y HA 0.441 4.991 4.550 0.000 0.000 0.290 44 Y C 0.611 176.524 175.900 0.023 0.000 1.003 44 Y CA 0.593 58.703 58.100 0.016 0.000 1.082 44 Y CB -0.066 38.404 38.460 0.017 0.000 1.399 44 Y HN 0.847 nan 8.280 nan 0.000 0.586 45 T N 1.762 116.266 114.554 -0.083 0.000 0.541 45 T HA 0.309 4.659 4.350 0.000 0.000 0.774 45 T C -0.478 174.307 174.700 0.142 0.000 0.992 45 T CA 1.049 63.148 62.100 -0.001 0.000 4.077 45 T CB -1.285 67.631 68.868 0.080 0.000 2.303 45 T HN 1.934 nan 8.240 nan 0.000 0.398 46 A N 1.731 124.599 122.820 0.081 0.000 2.621 46 A HA 0.493 4.813 4.320 0.000 0.000 0.308 46 A C -0.593 177.034 177.584 0.071 0.000 0.850 46 A CA -0.324 51.812 52.037 0.165 0.000 0.616 46 A CB -0.046 19.153 19.000 0.331 0.000 1.285 46 A HN 1.481 nan 8.150 nan 0.000 0.384 47 V N 0.444 120.414 119.914 0.094 0.000 3.503 47 V HA 0.877 4.997 4.120 0.000 0.000 0.294 47 V C 0.486 176.632 176.094 0.086 0.000 1.102 47 V CA 0.045 62.369 62.300 0.040 0.000 0.979 47 V CB 1.667 33.478 31.823 -0.020 0.000 1.240 47 V HN 1.220 nan 8.190 nan 0.000 0.444 48 Q N 0.826 120.670 119.800 0.074 0.000 2.567 48 Q HA 0.385 4.725 4.340 0.000 0.000 0.233 48 Q C -2.377 173.675 176.000 0.087 0.000 0.833 48 Q CA -0.475 55.381 55.803 0.089 0.000 0.844 48 Q CB 1.178 29.962 28.738 0.077 0.000 1.423 48 Q HN 0.557 nan 8.270 nan 0.000 0.442 49 L N 2.027 123.312 121.223 0.103 0.000 2.344 49 L HA 0.832 5.172 4.340 0.000 0.000 0.272 49 L C 0.731 177.672 176.870 0.118 0.000 1.035 49 L CA -0.321 54.581 54.840 0.103 0.000 0.807 49 L CB 1.274 43.409 42.059 0.126 0.000 1.237 49 L HN 0.728 nan 8.230 nan 0.000 0.442 50 G N -0.033 108.828 108.800 0.102 0.000 2.489 50 G HA2 0.537 4.497 3.960 0.000 0.000 0.327 50 G HA3 0.537 4.497 3.960 0.000 0.000 0.327 50 G C -0.769 174.223 174.900 0.152 0.000 1.189 50 G CA -0.158 45.014 45.100 0.119 0.000 0.962 50 G HN 0.464 nan 8.290 nan 0.000 0.486 51 F N 0.056 120.021 119.950 0.025 0.000 2.123 51 F HA 0.463 4.990 4.527 0.000 0.000 0.207 51 F C 0.786 176.596 175.800 0.017 0.000 1.198 51 F CA -0.466 57.547 58.000 0.022 0.000 1.265 51 F CB -0.177 38.837 39.000 0.023 0.000 1.722 51 F HN 0.207 nan 8.300 nan 0.000 0.351 52 L N 3.583 125.009 121.223 0.338 0.000 2.919 52 L HA -0.095 4.245 4.340 0.000 0.000 0.289 52 L C -1.821 175.070 176.870 0.035 0.000 1.050 52 L CA -0.322 54.627 54.840 0.180 0.000 1.071 52 L CB -0.982 41.213 42.059 0.227 0.000 1.499 52 L HN 0.154 nan 8.230 nan 0.000 0.443 53 P HA -0.229 nan 4.420 nan 0.000 0.212 53 P C -0.313 176.983 177.300 -0.006 0.000 0.886 53 P CA 0.995 64.070 63.100 -0.043 0.000 1.017 53 P CB -0.216 31.449 31.700 -0.058 0.000 0.686 54 Q N 0.680 120.480 119.800 0.000 0.000 3.102 54 Q HA -0.199 4.141 4.340 0.000 0.000 0.402 54 Q C -0.658 175.351 176.000 0.015 0.000 1.186 54 Q CA 1.069 56.877 55.803 0.008 0.000 1.124 54 Q CB -1.118 27.628 28.738 0.014 0.000 1.200 54 Q HN 0.414 nan 8.270 nan 0.000 0.517 55 N N 2.548 121.255 118.700 0.012 0.000 3.866 55 N HA 0.093 4.833 4.740 0.000 0.000 0.151 55 N C -2.864 172.653 175.510 0.011 0.000 1.455 55 N CA -0.641 52.418 53.050 0.014 0.000 1.007 55 N CB 0.989 39.486 38.487 0.017 0.000 1.739 55 N HN 0.402 nan 8.380 nan 0.000 0.709 56 P HA 0.081 nan 4.420 nan 0.000 0.232 56 P C -0.807 176.498 177.300 0.008 0.000 1.738 56 P CA 0.187 63.292 63.100 0.007 0.000 0.948 56 P CB -0.170 31.534 31.700 0.007 0.000 1.943 57 K N 1.201 121.606 120.400 0.009 0.000 6.451 57 K HA -0.187 4.133 4.320 0.000 0.000 0.695 57 K C 0.053 176.659 176.600 0.010 0.000 1.739 57 K CA 0.536 56.829 56.287 0.010 0.000 1.661 57 K CB -0.960 31.545 32.500 0.008 0.000 1.886 57 K HN 0.280 nan 8.250 nan 0.000 0.334 58 R N 1.986 122.493 120.500 0.012 0.000 2.504 58 R HA 0.078 4.418 4.340 0.000 0.000 0.341 58 R C 1.232 177.540 176.300 0.013 0.000 0.905 58 R CA 0.245 56.352 56.100 0.012 0.000 1.133 58 R CB 0.266 30.574 30.300 0.013 0.000 1.704 58 R HN 0.256 nan 8.270 nan 0.000 0.503 59 V N 2.507 122.430 119.914 0.015 0.000 2.380 59 V HA -0.324 3.796 4.120 0.000 0.000 0.251 59 V C 0.470 176.572 176.094 0.014 0.000 1.063 59 V CA 2.551 64.861 62.300 0.016 0.000 1.055 59 V CB -0.742 31.092 31.823 0.019 0.000 0.657 59 V HN 0.735 nan 8.190 nan 0.000 0.455 60 N N -0.439 118.268 118.700 0.012 0.000 1.279 60 N HA -0.434 4.306 4.740 0.000 0.000 0.104 60 N C 1.149 176.664 175.510 0.008 0.000 0.824 60 N CA 2.031 55.087 53.050 0.009 0.000 0.843 60 N CB -1.392 37.099 38.487 0.008 0.000 0.916 60 N HN 0.449 nan 8.380 nan 0.000 0.671 61 R N 1.013 121.516 120.500 0.006 0.000 2.196 61 R HA -0.177 4.163 4.340 0.000 0.000 0.244 61 R C -1.119 175.183 176.300 0.004 0.000 1.121 61 R CA 2.399 58.501 56.100 0.003 0.000 0.930 61 R CB -1.810 28.490 30.300 0.000 0.000 0.890 61 R HN 0.791 nan 8.270 nan 0.000 0.435 62 P HA 0.027 nan 4.420 nan 0.000 0.244 62 P C 0.145 177.455 177.300 0.016 0.000 1.769 62 P CA 0.343 63.447 63.100 0.007 0.000 1.102 62 P CB 0.575 32.278 31.700 0.006 0.000 1.937 63 L N 2.148 123.382 121.223 0.019 0.000 2.313 63 L HA 0.026 4.366 4.340 0.000 0.000 0.214 63 L C 1.351 178.245 176.870 0.040 0.000 1.119 63 L CA 0.317 55.173 54.840 0.027 0.000 0.809 63 L CB -0.270 41.804 42.059 0.025 0.000 0.933 63 L HN 0.253 nan 8.230 nan 0.000 0.449 64 K N 1.060 121.485 120.400 0.041 0.000 3.772 64 K HA -0.226 4.094 4.320 0.000 0.000 0.274 64 K C 0.707 177.374 176.600 0.111 0.000 0.815 64 K CA 0.314 56.641 56.287 0.067 0.000 0.642 64 K CB -1.261 31.267 32.500 0.047 0.000 1.709 64 K HN 0.531 nan 8.250 nan 0.000 0.438 65 G N 0.281 109.145 108.800 0.108 0.000 3.262 65 G HA2 -0.119 3.841 3.960 0.000 0.000 0.228 65 G HA3 -0.119 3.841 3.960 0.000 0.000 0.228 65 G C 0.570 175.562 174.900 0.153 0.000 1.197 65 G CA 0.234 45.395 45.100 0.103 0.000 0.819 65 G HN 0.744 nan 8.290 nan 0.000 0.531 66 H N -0.469 118.644 119.070 0.071 0.000 2.554 66 H HA 0.056 4.612 4.556 0.000 0.000 0.290 66 H C -0.481 174.967 175.328 0.200 0.000 1.058 66 H CA 0.658 56.756 56.048 0.083 0.000 1.224 66 H CB -0.153 29.622 29.762 0.022 0.000 1.359 66 H HN 0.185 nan 8.280 nan 0.000 0.589 67 F N -1.666 118.252 119.950 -0.054 0.000 2.591 67 F HA 0.483 5.010 4.527 0.000 0.000 0.309 67 F C 1.033 176.796 175.800 -0.062 0.000 1.098 67 F CA -1.151 56.781 58.000 -0.113 0.000 0.937 67 F CB 0.637 39.598 39.000 -0.065 0.000 1.250 67 F HN 0.035 nan 8.300 nan 0.000 0.447 68 A N 4.087 126.744 122.820 -0.272 0.000 1.887 68 A HA -0.338 3.983 4.320 0.000 0.000 0.225 68 A C 1.969 179.455 177.584 -0.165 0.000 1.464 68 A CA 2.756 54.630 52.037 -0.271 0.000 0.717 68 A CB -0.820 17.916 19.000 -0.441 0.000 0.848 68 A HN 0.769 nan 8.150 nan 0.000 0.477 69 K N 0.007 120.289 120.400 -0.198 0.000 2.520 69 K HA 0.028 4.348 4.320 0.000 0.000 0.197 69 K C 1.841 178.414 176.600 -0.045 0.000 1.044 69 K CA 0.841 57.061 56.287 -0.111 0.000 0.938 69 K CB -0.547 31.889 32.500 -0.107 0.000 0.767 69 K HN 0.584 nan 8.250 nan 0.000 0.481 70 A N 1.270 124.083 122.820 -0.011 0.000 1.944 70 A HA -0.230 4.090 4.320 0.000 0.000 0.222 70 A C 1.711 179.298 177.584 0.005 0.000 1.237 70 A CA 1.717 53.768 52.037 0.024 0.000 0.668 70 A CB -1.632 17.393 19.000 0.042 0.000 0.830 70 A HN 0.443 nan 8.150 nan 0.000 0.471 71 G N -0.788 108.004 108.800 -0.013 0.000 2.020 71 G HA2 0.083 4.043 3.960 0.000 0.000 0.237 71 G HA3 0.083 4.043 3.960 0.000 0.000 0.237 71 G C 0.385 175.279 174.900 -0.009 0.000 0.652 71 G CA 0.442 45.532 45.100 -0.018 0.000 1.014 71 G HN 1.647 nan 8.290 nan 0.000 0.383 72 V N -0.447 119.468 119.914 0.002 0.000 5.560 72 V HA -0.245 3.875 4.120 0.000 0.000 0.297 72 V C 1.094 177.193 176.094 0.008 0.000 0.697 72 V CA 1.256 63.560 62.300 0.006 0.000 1.103 72 V CB -1.635 30.189 31.823 0.002 0.000 1.292 72 V HN 1.005 nan 8.190 nan 0.000 0.440 73 E N 5.409 125.621 120.200 0.019 0.000 2.636 73 E HA -0.010 4.340 4.350 0.000 0.000 0.278 73 E C -1.486 175.129 176.600 0.026 0.000 1.064 73 E CA 0.327 56.743 56.400 0.027 0.000 1.011 73 E CB 0.214 29.936 29.700 0.036 0.000 1.029 73 E HN 0.659 nan 8.360 nan 0.000 0.463 74 P HA 0.003 nan 4.420 nan 0.000 0.288 74 P C 0.484 177.823 177.300 0.066 0.000 1.267 74 P CA -0.293 62.838 63.100 0.051 0.000 0.815 74 P CB 1.310 33.054 31.700 0.072 0.000 0.989 75 V N 3.436 123.390 119.914 0.066 0.000 2.218 75 V HA -0.241 3.879 4.120 0.000 0.000 0.251 75 V C 1.641 177.777 176.094 0.071 0.000 1.057 75 V CA 1.914 64.251 62.300 0.061 0.000 1.022 75 V CB -1.147 30.712 31.823 0.062 0.000 0.645 75 V HN 0.620 nan 8.190 nan 0.000 0.451 76 R N 0.916 121.477 120.500 0.101 0.000 2.853 76 R HA 0.146 4.486 4.340 0.000 0.000 0.238 76 R C 0.807 177.168 176.300 0.102 0.000 1.538 76 R CA -0.145 56.010 56.100 0.091 0.000 1.166 76 R CB -0.713 29.639 30.300 0.085 0.000 1.201 76 R HN 0.314 nan 8.270 nan 0.000 0.606 77 I N 1.230 121.843 120.570 0.072 0.000 4.892 77 I HA -0.402 3.768 4.170 0.000 0.000 0.041 77 I C 0.406 176.577 176.117 0.090 0.000 0.636 77 I CA 1.685 63.026 61.300 0.068 0.000 0.383 77 I CB -1.483 36.546 38.000 0.049 0.000 0.415 77 I HN 0.383 nan 8.210 nan 0.000 0.188 78 L N -1.619 119.652 121.223 0.079 0.000 2.703 78 L HA 0.668 5.008 4.340 0.000 0.000 0.257 78 L C -0.680 176.237 176.870 0.079 0.000 0.923 78 L CA -0.737 54.158 54.840 0.092 0.000 0.936 78 L CB 1.411 43.522 42.059 0.087 0.000 1.482 78 L HN 0.325 nan 8.230 nan 0.000 0.432 79 R N 0.428 120.980 120.500 0.088 0.000 2.892 79 R HA 0.788 5.128 4.340 0.000 0.000 0.265 79 R C -0.441 175.919 176.300 0.100 0.000 1.025 79 R CA -0.791 55.357 56.100 0.080 0.000 0.982 79 R CB 1.553 31.890 30.300 0.060 0.000 1.185 79 R HN 0.785 nan 8.270 nan 0.000 0.484 80 E N 0.975 121.238 120.200 0.105 0.000 2.385 80 E HA 0.268 4.618 4.350 0.000 0.000 0.254 80 E C 0.168 176.856 176.600 0.146 0.000 1.228 80 E CA -0.464 56.017 56.400 0.135 0.000 0.956 80 E CB 0.731 30.527 29.700 0.159 0.000 1.116 80 E HN 0.284 nan 8.360 nan 0.000 0.507 81 I N 1.329 122.013 120.570 0.189 0.000 3.817 81 I HA 0.103 4.273 4.170 0.000 0.000 0.325 81 I C 0.503 176.736 176.117 0.193 0.000 1.550 81 I CA -0.114 61.307 61.300 0.202 0.000 1.100 81 I CB -0.293 37.913 38.000 0.344 0.000 1.216 81 I HN 0.538 nan 8.210 nan 0.000 0.481 82 R N 1.961 122.568 120.500 0.177 0.000 3.446 82 R HA -0.303 4.037 4.340 0.000 0.000 0.615 82 R C -0.361 176.070 176.300 0.219 0.000 0.241 82 R CA 1.547 57.753 56.100 0.176 0.000 1.893 82 R CB -0.986 29.368 30.300 0.091 0.000 0.853 82 R HN 0.217 nan 8.270 nan 0.000 0.626 83 D N 0.457 120.965 120.400 0.180 0.000 2.950 83 D HA 0.161 4.801 4.640 0.000 0.000 0.265 83 D C -0.490 175.971 176.300 0.268 0.000 1.405 83 D CA 1.525 55.636 54.000 0.185 0.000 0.998 83 D CB -0.675 40.200 40.800 0.125 0.000 1.154 83 D HN 0.316 nan 8.370 nan 0.000 0.586 84 F N 2.301 122.288 119.950 0.063 0.000 2.686 84 F HA 0.298 4.825 4.527 0.000 0.000 0.315 84 F C -1.759 174.065 175.800 0.039 0.000 1.088 84 F CA -1.039 56.989 58.000 0.047 0.000 1.034 84 F CB 1.242 40.270 39.000 0.047 0.000 1.280 84 F HN 0.067 nan 8.300 nan 0.000 0.463 85 N N 6.582 125.134 118.700 -0.246 0.000 2.932 85 N HA 0.325 5.065 4.740 0.000 0.000 0.242 85 N C -2.764 172.536 175.510 -0.350 0.000 1.351 85 N CA -0.797 52.076 53.050 -0.294 0.000 0.785 85 N CB 2.021 40.455 38.487 -0.088 0.000 1.501 85 N HN 0.471 nan 8.380 nan 0.000 0.584 86 P HA 0.246 nan 4.420 nan 0.000 0.338 86 P C -0.647 176.551 177.300 -0.170 0.000 1.417 86 P CA 0.186 63.078 63.100 -0.347 0.000 0.868 86 P CB 0.558 31.998 31.700 -0.434 0.000 2.131 87 E N -0.725 119.398 120.200 -0.129 0.000 2.884 87 E HA 0.392 4.742 4.350 0.000 0.000 0.221 87 E C 0.451 176.997 176.600 -0.090 0.000 1.137 87 E CA -0.781 55.569 56.400 -0.084 0.000 1.160 87 E CB -0.782 28.883 29.700 -0.058 0.000 1.385 87 E HN 0.558 nan 8.360 nan 0.000 0.442 88 G N 2.865 111.610 108.800 -0.093 0.000 1.969 88 G HA2 -0.249 3.711 3.960 0.000 0.000 0.238 88 G HA3 -0.249 3.711 3.960 0.000 0.000 0.238 88 G C -0.117 174.718 174.900 -0.108 0.000 0.690 88 G CA 1.198 46.249 45.100 -0.081 0.000 0.979 88 G HN 0.623 nan 8.290 nan 0.000 0.375 89 D N 0.069 120.406 120.400 -0.104 0.000 3.449 89 D HA 0.242 4.882 4.640 0.000 0.000 0.262 89 D C 0.270 176.518 176.300 -0.087 0.000 1.343 89 D CA 0.364 54.300 54.000 -0.107 0.000 0.787 89 D CB -0.669 40.072 40.800 -0.098 0.000 1.412 89 D HN 0.348 nan 8.370 nan 0.000 0.652 90 T N -0.274 114.232 114.554 -0.080 0.000 0.555 90 T HA -0.122 4.228 4.350 0.000 0.000 0.772 90 T C 0.179 174.848 174.700 -0.052 0.000 0.992 90 T CA 0.478 62.540 62.100 -0.062 0.000 4.068 90 T CB -0.520 68.307 68.868 -0.068 0.000 2.298 90 T HN 0.179 nan 8.240 nan 0.000 0.397 91 V N 5.277 125.173 119.914 -0.030 0.000 2.530 91 V HA 0.460 4.580 4.120 0.000 0.000 0.282 91 V C 1.566 177.649 176.094 -0.018 0.000 1.048 91 V CA 0.298 62.592 62.300 -0.009 0.000 0.997 91 V CB 1.306 33.162 31.823 0.055 0.000 0.987 91 V HN 1.183 nan 8.190 nan 0.000 0.477 92 T N 2.779 117.313 114.554 -0.033 0.000 3.440 92 T HA 0.344 4.694 4.350 0.000 0.000 0.308 92 T C 0.720 175.384 174.700 -0.061 0.000 1.249 92 T CA 0.157 62.233 62.100 -0.039 0.000 0.903 92 T CB 0.851 69.698 68.868 -0.036 0.000 2.240 92 T HN 0.225 nan 8.240 nan 0.000 0.546 93 V N -0.218 119.663 119.914 -0.055 0.000 3.426 93 V HA 0.285 4.405 4.120 0.000 0.000 0.271 93 V C 2.111 178.181 176.094 -0.040 0.000 1.530 93 V CA 0.025 62.292 62.300 -0.054 0.000 1.021 93 V CB -0.027 31.816 31.823 0.032 0.000 0.824 93 V HN 0.729 nan 8.190 nan 0.000 0.432 94 E N 1.203 121.386 120.200 -0.029 0.000 2.455 94 E HA -0.150 4.200 4.350 0.000 0.000 0.202 94 E C 1.964 178.557 176.600 -0.011 0.000 1.045 94 E CA 0.969 57.367 56.400 -0.004 0.000 0.872 94 E CB -0.059 29.639 29.700 -0.004 0.000 0.792 94 E HN 0.541 nan 8.360 nan 0.000 0.542 95 I N -0.231 120.280 120.570 -0.099 0.000 2.361 95 I HA -0.175 3.995 4.170 0.000 0.000 0.251 95 I C 0.443 176.543 176.117 -0.028 0.000 1.133 95 I CA 0.967 62.171 61.300 -0.161 0.000 1.413 95 I CB -1.105 36.655 38.000 -0.400 0.000 1.073 95 I HN -0.064 nan 8.210 nan 0.000 0.424 96 F N 2.952 122.916 119.950 0.024 0.000 2.385 96 F HA 0.452 4.979 4.527 0.000 0.000 0.360 96 F C 0.709 176.516 175.800 0.012 0.000 1.122 96 F CA -1.512 56.495 58.000 0.012 0.000 1.090 96 F CB 0.618 39.622 39.000 0.008 0.000 1.150 96 F HN -0.139 nan 8.300 nan 0.000 0.472 97 K N 4.698 125.224 120.400 0.210 0.000 2.234 97 K HA 0.340 4.660 4.320 0.000 0.000 0.282 97 K C -2.517 174.124 176.600 0.070 0.000 1.039 97 K CA -1.751 54.602 56.287 0.109 0.000 0.928 97 K CB 0.703 33.250 32.500 0.079 0.000 1.039 97 K HN 0.218 nan 8.250 nan 0.000 0.470 98 P HA -0.086 nan 4.420 nan 0.000 0.256 98 P C 0.361 177.664 177.300 0.004 0.000 1.189 98 P CA 0.781 63.893 63.100 0.020 0.000 0.808 98 P CB 0.385 32.099 31.700 0.023 0.000 0.793 99 G N 2.686 111.472 108.800 -0.022 0.000 3.967 99 G HA2 -0.110 3.850 3.960 0.000 0.000 0.210 99 G HA3 -0.110 3.850 3.960 0.000 0.000 0.210 99 G C -0.150 174.722 174.900 -0.047 0.000 1.127 99 G CA -0.465 44.621 45.100 -0.025 0.000 0.887 99 G HN 0.477 nan 8.290 nan 0.000 0.367 100 E N 1.122 121.287 120.200 -0.059 0.000 2.438 100 E HA 0.458 4.808 4.350 0.000 0.000 0.261 100 E C -0.002 176.508 176.600 -0.149 0.000 1.103 100 E CA 0.040 56.388 56.400 -0.088 0.000 0.959 100 E CB 0.538 30.187 29.700 -0.085 0.000 0.958 100 E HN 0.043 nan 8.360 nan 0.000 0.447 101 R N 0.928 121.345 120.500 -0.138 0.000 2.407 101 R HA 0.404 4.744 4.340 0.000 0.000 0.303 101 R C -0.685 175.498 176.300 -0.194 0.000 0.981 101 R CA -0.798 55.215 56.100 -0.145 0.000 0.905 101 R CB 1.299 31.545 30.300 -0.090 0.000 1.099 101 R HN 0.475 nan 8.270 nan 0.000 0.459 102 V N -0.793 118.997 119.914 -0.206 0.000 2.914 102 V HA 0.639 4.759 4.120 0.000 0.000 0.314 102 V C -0.941 175.081 176.094 -0.120 0.000 1.084 102 V CA -0.962 61.211 62.300 -0.212 0.000 0.963 102 V CB 2.807 34.434 31.823 -0.328 0.000 1.025 102 V HN 0.550 nan 8.190 nan 0.000 0.432 103 D N 2.904 123.253 120.400 -0.086 0.000 2.460 103 D HA 0.503 5.143 4.640 0.000 0.000 0.232 103 D C -0.506 175.770 176.300 -0.041 0.000 1.079 103 D CA -0.014 53.953 54.000 -0.054 0.000 0.864 103 D CB 1.671 42.448 40.800 -0.039 0.000 1.048 103 D HN 0.507 nan 8.370 nan 0.000 0.523 104 V N 2.444 122.334 119.914 -0.041 0.000 2.370 104 V HA 0.329 4.449 4.120 0.000 0.000 0.279 104 V C 0.631 176.708 176.094 -0.029 0.000 1.029 104 V CA -0.307 61.975 62.300 -0.029 0.000 0.870 104 V CB 1.685 33.489 31.823 -0.033 0.000 0.984 104 V HN 0.424 nan 8.190 nan 0.000 0.451 105 T N 3.698 118.238 114.554 -0.024 0.000 2.928 105 T HA 0.808 5.158 4.350 0.000 0.000 0.284 105 T C 0.446 175.124 174.700 -0.037 0.000 1.008 105 T CA 0.107 62.190 62.100 -0.029 0.000 1.057 105 T CB 1.813 70.667 68.868 -0.023 0.000 1.018 105 T HN 1.036 nan 8.240 nan 0.000 0.493 106 G N 0.264 109.038 108.800 -0.044 0.000 2.664 106 G HA2 0.528 4.488 3.960 0.000 0.000 0.303 106 G HA3 0.528 4.488 3.960 0.000 0.000 0.303 106 G C -1.369 173.497 174.900 -0.057 0.000 1.243 106 G CA -0.557 44.512 45.100 -0.052 0.000 0.826 106 G HN 0.589 nan 8.290 nan 0.000 0.498 107 T N 1.690 116.207 114.554 -0.062 0.000 2.893 107 T HA 0.525 4.875 4.350 0.000 0.000 0.324 107 T C 0.472 175.123 174.700 -0.082 0.000 1.082 107 T CA -0.034 62.026 62.100 -0.068 0.000 0.983 107 T CB 0.489 69.323 68.868 -0.057 0.000 1.005 107 T HN 1.024 nan 8.240 nan 0.000 0.475 108 S N 4.218 119.854 115.700 -0.107 0.000 2.593 108 S HA 0.047 4.517 4.470 0.000 0.000 0.300 108 S C 0.323 174.842 174.600 -0.134 0.000 1.267 108 S CA -0.416 57.703 58.200 -0.136 0.000 1.065 108 S CB 0.042 63.118 63.200 -0.207 0.000 0.807 108 S HN 0.563 nan 8.310 nan 0.000 0.499 109 K N 2.009 122.342 120.400 -0.112 0.000 2.550 109 K HA 0.077 4.397 4.320 0.000 0.000 0.280 109 K C 0.846 177.371 176.600 -0.126 0.000 0.987 109 K CA 0.667 56.899 56.287 -0.092 0.000 1.048 109 K CB -0.023 32.438 32.500 -0.065 0.000 0.879 109 K HN 0.821 nan 8.250 nan 0.000 0.491 110 G N 2.469 111.210 108.800 -0.098 0.000 2.356 110 G HA2 0.075 4.035 3.960 0.000 0.000 0.300 110 G HA3 0.075 4.035 3.960 0.000 0.000 0.300 110 G C 0.449 175.297 174.900 -0.087 0.000 1.107 110 G CA -0.442 44.586 45.100 -0.120 0.000 0.960 110 G HN 0.603 nan 8.290 nan 0.000 0.418 111 R N 1.753 122.185 120.500 -0.114 0.000 2.276 111 R HA 0.277 4.617 4.340 0.000 0.000 0.196 111 R C 1.793 178.094 176.300 0.002 0.000 0.961 111 R CA 1.017 57.109 56.100 -0.014 0.000 1.024 111 R CB 0.035 30.411 30.300 0.126 0.000 0.940 111 R HN 0.932 nan 8.270 nan 0.000 0.480 112 G N 0.611 109.372 108.800 -0.065 0.000 2.593 112 G HA2 -0.333 3.627 3.960 0.000 0.000 0.237 112 G HA3 -0.333 3.627 3.960 0.000 0.000 0.237 112 G C -0.627 174.377 174.900 0.172 0.000 1.312 112 G CA -0.265 44.879 45.100 0.073 0.000 0.896 112 G HN 0.206 nan 8.290 nan 0.000 0.574 113 F N 3.074 123.067 119.950 0.071 0.000 2.604 113 F HA 0.556 5.083 4.527 0.000 0.000 0.337 113 F C 1.055 176.852 175.800 -0.005 0.000 1.294 113 F CA -0.575 57.459 58.000 0.056 0.000 1.066 113 F CB -0.715 38.317 39.000 0.054 0.000 1.391 113 F HN 0.980 nan 8.300 nan 0.000 0.652 114 A N 4.125 127.122 122.820 0.295 0.000 2.331 114 A HA 0.642 4.962 4.320 0.000 0.000 0.283 114 A C 0.628 178.178 177.584 -0.056 0.000 1.142 114 A CA 0.002 52.052 52.037 0.021 0.000 0.812 114 A CB 0.222 19.183 19.000 -0.066 0.000 1.074 114 A HN 0.801 nan 8.150 nan 0.000 0.497 115 G N 0.198 108.894 108.800 -0.173 0.000 2.537 115 G HA2 0.456 4.416 3.960 0.000 0.000 0.273 115 G HA3 0.456 4.416 3.960 0.000 0.000 0.273 115 G C 0.204 174.988 174.900 -0.195 0.000 1.189 115 G CA -0.323 44.663 45.100 -0.191 0.000 0.881 115 G HN 1.089 nan 8.290 nan 0.000 0.535 116 V N 2.662 122.462 119.914 -0.190 0.000 3.061 116 V HA 0.170 4.290 4.120 0.000 0.000 0.306 116 V C 1.182 177.172 176.094 -0.173 0.000 1.118 116 V CA 1.718 63.865 62.300 -0.255 0.000 1.231 116 V CB 0.673 32.183 31.823 -0.521 0.000 0.956 116 V HN 1.292 nan 8.190 nan 0.000 0.499 117 M N 3.322 122.878 119.600 -0.074 0.000 2.998 117 M HA -0.138 4.342 4.480 0.000 0.000 0.230 117 M C 0.309 176.577 176.300 -0.053 0.000 0.508 117 M CA 1.660 56.984 55.300 0.040 0.000 0.836 117 M CB -1.189 31.434 32.600 0.039 0.000 3.012 117 M HN 0.839 nan 8.290 nan 0.000 0.467 118 K N -0.996 119.317 120.400 -0.144 0.000 1.386 118 K HA 0.117 4.438 4.320 0.000 0.000 0.084 118 K C 0.939 177.172 176.600 -0.611 0.000 2.391 118 K CA 0.471 56.595 56.287 -0.271 0.000 1.047 118 K CB -0.511 31.836 32.500 -0.254 0.000 2.660 118 K HN 0.438 nan 8.250 nan 0.000 0.355 119 R N -0.257 119.869 120.500 -0.624 0.000 2.127 119 R HA 0.055 4.395 4.340 0.000 0.000 0.217 119 R C 0.336 176.118 176.300 -0.863 0.000 1.074 119 R CA 1.312 56.766 56.100 -1.077 0.000 0.991 119 R CB 0.155 29.997 30.300 -0.763 0.000 0.895 119 R HN 0.247 nan 8.270 nan 0.000 0.450 120 W N -0.097 121.064 121.300 -0.231 0.000 1.686 120 W HA 0.310 4.970 4.660 0.000 0.000 0.263 120 W C -0.424 176.162 176.519 0.111 0.000 0.860 120 W CA -0.824 56.500 57.345 -0.035 0.000 1.635 120 W CB -0.255 29.205 29.460 -0.001 0.000 0.998 120 W HN -0.002 nan 8.180 nan 0.000 0.464 121 N N 1.350 120.170 118.700 0.200 0.000 2.652 121 N HA -0.238 4.502 4.740 0.000 0.000 0.281 121 N C -0.496 175.220 175.510 0.344 0.000 1.084 121 N CA 0.693 53.861 53.050 0.197 0.000 0.775 121 N CB -0.879 37.689 38.487 0.135 0.000 0.923 121 N HN -0.022 nan 8.380 nan 0.000 0.558 122 F N -0.011 119.976 119.950 0.061 0.000 2.291 122 F HA 0.613 5.141 4.527 0.000 0.000 0.305 122 F C 1.694 177.509 175.800 0.025 0.000 1.171 122 F CA -0.379 57.647 58.000 0.044 0.000 1.090 122 F CB 0.197 39.225 39.000 0.047 0.000 1.436 122 F HN 0.232 nan 8.300 nan 0.000 0.509 123 A N 0.326 123.226 122.820 0.133 0.000 1.887 123 A HA 0.451 4.771 4.320 0.000 0.000 0.212 123 A C 1.391 179.035 177.584 0.100 0.000 1.198 123 A CA 1.058 53.134 52.037 0.065 0.000 0.628 123 A CB -1.188 17.805 19.000 -0.012 0.000 0.847 123 A HN 1.343 nan 8.150 nan 0.000 0.449 124 G N -1.699 107.190 108.800 0.147 0.000 2.512 124 G HA2 0.243 4.203 3.960 0.000 0.000 0.254 124 G HA3 0.243 4.203 3.960 0.000 0.000 0.254 124 G C 0.498 175.459 174.900 0.102 0.000 1.199 124 G CA -0.049 45.133 45.100 0.136 0.000 0.941 124 G HN 1.682 nan 8.290 nan 0.000 0.569 125 G N 0.073 108.937 108.800 0.106 0.000 2.714 125 G HA2 0.857 4.817 3.960 0.000 0.000 0.292 125 G HA3 0.857 4.817 3.960 0.000 0.000 0.292 125 G C -2.697 172.271 174.900 0.113 0.000 1.308 125 G CA -0.138 45.020 45.100 0.097 0.000 0.964 125 G HN 0.838 nan 8.290 nan 0.000 0.484 126 P HA 0.311 nan 4.420 nan 0.000 0.284 126 P C -0.478 176.908 177.300 0.144 0.000 1.253 126 P CA -0.348 62.817 63.100 0.108 0.000 0.800 126 P CB 2.279 34.038 31.700 0.100 0.000 0.961 127 D N 0.241 120.665 120.400 0.039 0.000 2.228 127 D HA -0.117 4.523 4.640 0.000 0.000 0.203 127 D C 1.413 177.725 176.300 0.021 0.000 0.988 127 D CA 1.622 55.561 54.000 -0.102 0.000 0.864 127 D CB 0.184 40.937 40.800 -0.079 0.000 0.928 127 D HN 0.520 nan 8.370 nan 0.000 0.469 128 S N -2.699 113.080 115.700 0.133 0.000 3.728 128 S HA 0.412 4.882 4.470 0.000 0.000 0.253 128 S C 0.670 175.400 174.600 0.216 0.000 1.032 128 S CA -0.041 58.256 58.200 0.161 0.000 1.323 128 S CB 1.582 64.823 63.200 0.069 0.000 1.223 128 S HN 0.156 nan 8.310 nan 0.000 0.728 129 H N 0.279 119.400 119.070 0.085 0.000 1.455 129 H HA -0.233 4.323 4.556 -0.000 0.000 0.090 129 H C 1.258 176.623 175.328 0.061 0.000 0.566 129 H CA 2.390 58.475 56.048 0.062 0.000 1.901 129 H CB -1.709 28.079 29.762 0.042 0.000 2.257 129 H HN 0.892 nan 8.280 nan 0.000 0.961 130 G N 0.211 109.132 108.800 0.202 0.000 2.679 130 G HA2 0.470 4.430 3.960 0.000 0.000 0.202 130 G HA3 0.470 4.430 3.960 0.000 0.000 0.202 130 G C 0.233 175.181 174.900 0.078 0.000 1.566 130 G CA 0.071 45.235 45.100 0.106 0.000 1.074 130 G HN 0.804 nan 8.290 nan 0.000 0.564 131 A N -2.022 120.808 122.820 0.016 0.000 2.455 131 A HA 0.317 4.637 4.320 0.000 0.000 0.244 131 A C 0.847 178.387 177.584 -0.074 0.000 1.099 131 A CA 0.340 52.364 52.037 -0.022 0.000 0.786 131 A CB 0.022 18.976 19.000 -0.077 0.000 1.051 131 A HN 0.810 nan 8.150 nan 0.000 0.508 132 H N -0.916 118.056 119.070 -0.163 0.000 3.058 132 H HA 0.281 4.837 4.556 -0.000 0.000 0.266 132 H C -0.167 174.943 175.328 -0.362 0.000 1.135 132 H CA 0.174 56.096 56.048 -0.210 0.000 1.174 132 H CB 0.300 30.130 29.762 0.113 0.000 1.581 132 H HN 0.643 nan 8.280 nan 0.000 0.553 133 K N 1.191 121.423 120.400 -0.281 0.000 3.135 133 K HA 0.219 4.539 4.320 0.000 0.000 0.210 133 K C -0.539 175.875 176.600 -0.310 0.000 1.176 133 K CA -0.047 56.106 56.287 -0.223 0.000 1.064 133 K CB 0.204 32.635 32.500 -0.115 0.000 1.009 133 K HN 0.135 nan 8.250 nan 0.000 0.472 134 I N -3.081 117.246 120.570 -0.405 0.000 3.337 134 I HA 0.065 4.235 4.170 0.000 0.000 0.321 134 I C 0.690 176.754 176.117 -0.088 0.000 1.413 134 I CA -0.395 60.776 61.300 -0.214 0.000 0.881 134 I CB -0.371 37.524 38.000 -0.176 0.000 1.976 134 I HN 0.098 nan 8.210 nan 0.000 0.715 135 H N 2.443 121.517 119.070 0.006 0.000 2.353 135 H HA 0.142 4.698 4.556 -0.000 0.000 0.300 135 H C 1.001 176.346 175.328 0.028 0.000 1.090 135 H CA 1.519 57.554 56.048 -0.022 0.000 1.327 135 H CB 0.164 29.864 29.762 -0.104 0.000 1.383 135 H HN 0.445 nan 8.280 nan 0.000 0.508 136 R N 0.526 121.134 120.500 0.180 0.000 2.613 136 R HA 0.159 4.499 4.340 0.000 0.000 0.361 136 R C -0.255 176.048 176.300 0.005 0.000 1.072 136 R CA -0.180 55.965 56.100 0.074 0.000 1.089 136 R CB 0.700 31.005 30.300 0.008 0.000 1.343 136 R HN 0.281 nan 8.270 nan 0.000 0.571 137 H N 2.329 121.415 119.070 0.027 0.000 2.610 137 H HA 0.078 4.634 4.556 0.000 0.000 0.336 137 H C -1.196 174.178 175.328 0.075 0.000 1.087 137 H CA -1.263 54.800 56.048 0.025 0.000 1.405 137 H CB 1.767 31.529 29.762 -0.000 0.000 1.460 137 H HN -0.001 nan 8.280 nan 0.000 0.538 138 P HA -0.057 nan 4.420 nan 0.000 0.219 138 P C 0.886 178.319 177.300 0.222 0.000 1.150 138 P CA 1.385 64.612 63.100 0.212 0.000 0.814 138 P CB 0.967 32.727 31.700 0.099 0.000 0.787 139 G N 0.103 109.011 108.800 0.179 0.000 2.520 139 G HA2 -0.232 3.728 3.960 0.000 0.000 0.248 139 G HA3 -0.232 3.728 3.960 0.000 0.000 0.248 139 G C -0.166 174.793 174.900 0.098 0.000 1.161 139 G CA 0.076 45.249 45.100 0.122 0.000 0.946 139 G HN 0.564 nan 8.290 nan 0.000 0.565 140 S N 0.315 116.058 115.700 0.072 0.000 2.576 140 S HA 0.551 5.021 4.470 0.000 0.000 0.276 140 S C 1.257 175.900 174.600 0.072 0.000 1.339 140 S CA 0.560 58.792 58.200 0.054 0.000 1.039 140 S CB 0.242 63.462 63.200 0.033 0.000 0.902 140 S HN 1.661 nan 8.310 nan 0.000 0.516 141 I N 0.680 121.281 120.570 0.052 0.000 4.050 141 I HA 0.626 4.796 4.170 0.000 0.000 0.328 141 I C 0.369 176.491 176.117 0.008 0.000 1.439 141 I CA -0.588 60.746 61.300 0.056 0.000 1.099 141 I CB 0.105 38.139 38.000 0.056 0.000 1.469 141 I HN 0.725 nan 8.210 nan 0.000 0.572 142 G N 0.841 109.636 108.800 -0.009 0.000 2.364 142 G HA2 0.353 4.313 3.960 0.000 0.000 0.286 142 G HA3 0.353 4.313 3.960 0.000 0.000 0.286 142 G C -2.007 172.864 174.900 -0.049 0.000 1.241 142 G CA -0.687 44.369 45.100 -0.073 0.000 0.887 142 G HN 0.289 nan 8.290 nan 0.000 0.484 143 N N -1.169 117.485 118.700 -0.077 0.000 3.002 143 N HA 0.549 5.289 4.740 0.000 0.000 0.331 143 N C 0.623 176.106 175.510 -0.044 0.000 1.384 143 N CA -1.083 51.940 53.050 -0.046 0.000 0.780 143 N CB 1.634 40.091 38.487 -0.050 0.000 1.492 143 N HN 0.296 nan 8.380 nan 0.000 0.608 144 R N 0.882 121.364 120.500 -0.031 0.000 0.642 144 R HA 0.202 4.542 4.340 0.000 0.000 0.048 144 R C 1.223 177.502 176.300 -0.034 0.000 0.504 144 R CA 0.106 56.189 56.100 -0.027 0.000 2.167 144 R CB -0.280 30.009 30.300 -0.018 0.000 0.523 144 R HN 0.419 nan 8.270 nan 0.000 0.801 145 K N 1.009 121.393 120.400 -0.027 0.000 2.001 145 K HA -0.071 4.249 4.320 0.000 0.000 0.221 145 K C 0.669 177.249 176.600 -0.034 0.000 0.991 145 K CA 1.237 57.507 56.287 -0.028 0.000 1.047 145 K CB -1.249 31.239 32.500 -0.019 0.000 0.867 145 K HN 0.728 nan 8.250 nan 0.000 0.469 146 T N 2.067 116.606 114.554 -0.026 0.000 2.718 146 T HA -0.045 4.305 4.350 0.000 0.000 0.265 146 T C -1.314 173.362 174.700 -0.040 0.000 1.014 146 T CA -0.822 61.263 62.100 -0.027 0.000 1.172 146 T CB 0.279 69.138 68.868 -0.014 0.000 1.007 146 T HN 0.224 nan 8.240 nan 0.000 0.500 147 P HA 0.096 nan 4.420 nan 0.000 0.216 147 P C 1.351 178.613 177.300 -0.063 0.000 1.153 147 P CA 1.626 64.688 63.100 -0.063 0.000 0.844 147 P CB -0.426 31.213 31.700 -0.101 0.000 0.787 148 G N 0.134 108.886 108.800 -0.080 0.000 2.201 148 G HA2 -0.175 3.786 3.960 0.000 0.000 0.212 148 G HA3 -0.175 3.786 3.960 0.000 0.000 0.212 148 G C 0.503 175.361 174.900 -0.071 0.000 0.994 148 G CA 0.246 45.309 45.100 -0.062 0.000 0.644 148 G HN 0.617 nan 8.290 nan 0.000 0.508 149 R N -1.000 119.439 120.500 -0.103 0.000 3.107 149 R HA 0.885 5.225 4.340 0.000 0.000 0.220 149 R C -0.850 175.357 176.300 -0.155 0.000 1.602 149 R CA -0.589 55.449 56.100 -0.104 0.000 1.005 149 R CB 0.989 31.240 30.300 -0.081 0.000 2.057 149 R HN 0.331 nan 8.270 nan 0.000 0.531 150 V N 0.955 120.786 119.914 -0.139 0.000 2.686 150 V HA 0.270 4.390 4.120 0.000 0.000 0.306 150 V C -1.291 174.748 176.094 -0.092 0.000 1.065 150 V CA -0.929 61.287 62.300 -0.140 0.000 0.894 150 V CB 1.550 33.344 31.823 -0.048 0.000 1.004 150 V HN 0.459 nan 8.190 nan 0.000 0.424 151 Y N 3.032 123.328 120.300 -0.007 0.000 2.717 151 Y HA 0.157 4.707 4.550 -0.000 0.000 0.330 151 Y C 0.728 176.620 175.900 -0.013 0.000 1.217 151 Y CA 0.215 58.307 58.100 -0.013 0.000 1.506 151 Y CB 0.226 38.673 38.460 -0.022 0.000 1.268 151 Y HN 0.608 nan 8.280 nan 0.000 0.561 152 K N 1.681 122.180 120.400 0.166 0.000 2.180 152 K HA 0.405 4.725 4.320 0.000 0.000 0.251 152 K C 0.638 177.279 176.600 0.070 0.000 1.014 152 K CA 0.403 56.743 56.287 0.088 0.000 0.913 152 K CB 0.284 32.824 32.500 0.067 0.000 1.008 152 K HN 0.859 nan 8.250 nan 0.000 0.490 153 G N 2.339 111.166 108.800 0.045 0.000 2.334 153 G HA2 -0.288 3.672 3.960 0.000 0.000 0.279 153 G HA3 -0.288 3.672 3.960 0.000 0.000 0.279 153 G C -0.595 174.292 174.900 -0.022 0.000 0.918 153 G CA 0.878 45.990 45.100 0.020 0.000 1.314 153 G HN 0.570 nan 8.290 nan 0.000 0.463 154 K N -0.028 120.361 120.400 -0.018 0.000 2.156 154 K HA 0.568 4.888 4.320 0.000 0.000 0.250 154 K C 0.530 177.004 176.600 -0.211 0.000 0.955 154 K CA -0.930 55.318 56.287 -0.064 0.000 0.855 154 K CB 0.750 33.267 32.500 0.028 0.000 1.101 154 K HN 0.144 nan 8.250 nan 0.000 0.434 155 K N 3.710 123.859 120.400 -0.419 0.000 2.278 155 K HA 0.194 4.514 4.320 0.000 0.000 0.289 155 K C -0.349 175.974 176.600 -0.463 0.000 1.080 155 K CA 0.329 56.020 56.287 -0.993 0.000 0.934 155 K CB 0.279 32.078 32.500 -1.169 0.000 1.093 155 K HN 0.481 nan 8.250 nan 0.000 0.459 156 M N 1.028 120.611 119.600 -0.027 0.000 2.775 156 M HA 0.459 4.939 4.480 0.000 0.000 0.296 156 M C -0.392 176.086 176.300 0.297 0.000 1.248 156 M CA -1.114 54.240 55.300 0.091 0.000 0.800 156 M CB 1.789 34.444 32.600 0.091 0.000 1.765 156 M HN 0.468 nan 8.290 nan 0.000 0.472 157 A N 0.345 123.268 122.820 0.172 0.000 2.351 157 A HA 0.791 5.111 4.320 0.000 0.000 0.257 157 A C 0.191 178.025 177.584 0.417 0.000 1.087 157 A CA 0.428 52.601 52.037 0.227 0.000 0.798 157 A CB -0.012 19.059 19.000 0.118 0.000 1.033 157 A HN 0.969 nan 8.150 nan 0.000 0.488 158 G N -0.450 108.650 108.800 0.500 0.000 2.320 158 G HA2 0.346 4.306 3.960 0.000 0.000 0.297 158 G HA3 0.346 4.306 3.960 0.000 0.000 0.297 158 G C -0.875 174.144 174.900 0.198 0.000 1.344 158 G CA -0.638 44.584 45.100 0.203 0.000 0.851 158 G HN 1.116 nan 8.290 nan 0.000 0.567 159 H N -0.506 118.498 119.070 -0.110 0.000 3.034 159 H HA 0.319 4.875 4.556 0.000 0.000 0.324 159 H C -1.322 174.050 175.328 0.074 0.000 1.015 159 H CA 0.887 56.926 56.048 -0.015 0.000 1.429 159 H CB 0.588 30.290 29.762 -0.100 0.000 1.429 159 H HN 0.582 nan 8.280 nan 0.000 0.585 160 Y N 4.646 124.704 120.300 -0.403 0.000 2.361 160 Y HA 0.416 4.966 4.550 0.000 0.000 0.328 160 Y C -0.358 175.313 175.900 -0.381 0.000 1.044 160 Y CA 0.569 58.460 58.100 -0.349 0.000 1.085 160 Y CB 0.996 39.293 38.460 -0.271 0.000 1.194 160 Y HN 1.048 nan 8.280 nan 0.000 0.438 161 G N 2.726 111.071 108.800 -0.758 0.000 2.342 161 G HA2 0.414 4.374 3.960 0.000 0.000 0.220 161 G HA3 0.414 4.374 3.960 0.000 0.000 0.220 161 G C -0.163 174.519 174.900 -0.363 0.000 1.243 161 G CA -0.317 44.413 45.100 -0.616 0.000 1.083 161 G HN 1.938 nan 8.290 nan 0.000 0.500 162 A N -0.113 122.563 122.820 -0.240 0.000 1.897 162 A HA 0.322 4.642 4.320 0.000 0.000 0.251 162 A C 0.614 178.148 177.584 -0.083 0.000 1.288 162 A CA 3.476 55.445 52.037 -0.115 0.000 0.747 162 A CB -1.669 17.312 19.000 -0.030 0.000 1.182 162 A HN 2.360 nan 8.150 nan 0.000 0.292 163 E N -0.929 119.205 120.200 -0.110 0.000 2.402 163 E HA 0.550 4.900 4.350 0.000 0.000 0.270 163 E C -0.225 176.327 176.600 -0.080 0.000 1.131 163 E CA -1.230 55.120 56.400 -0.083 0.000 0.884 163 E CB 0.503 30.150 29.700 -0.088 0.000 1.564 163 E HN 0.421 nan 8.360 nan 0.000 0.456 164 R N 1.276 121.741 120.500 -0.059 0.000 2.413 164 R HA 0.254 4.594 4.340 0.000 0.000 0.333 164 R C -1.077 175.190 176.300 -0.056 0.000 1.074 164 R CA 0.059 56.129 56.100 -0.050 0.000 0.982 164 R CB -0.030 30.249 30.300 -0.034 0.000 0.981 164 R HN 0.322 nan 8.270 nan 0.000 0.452 165 V N 3.328 123.206 119.914 -0.060 0.000 2.680 165 V HA 0.337 4.457 4.120 0.000 0.000 0.309 165 V C -0.019 176.048 176.094 -0.044 0.000 1.052 165 V CA -0.647 61.618 62.300 -0.058 0.000 0.908 165 V CB 2.378 34.157 31.823 -0.074 0.000 1.001 165 V HN 0.709 nan 8.190 nan 0.000 0.431 166 T N 2.551 117.083 114.554 -0.036 0.000 3.504 166 T HA 0.181 4.531 4.350 0.000 0.000 0.286 166 T C -0.300 174.382 174.700 -0.029 0.000 1.530 166 T CA -0.143 61.939 62.100 -0.030 0.000 1.652 166 T CB 0.809 69.663 68.868 -0.024 0.000 0.895 166 T HN 0.463 nan 8.240 nan 0.000 0.674 167 V N 3.912 123.806 119.914 -0.033 0.000 2.644 167 V HA 0.218 4.338 4.120 0.000 0.000 0.305 167 V C 0.188 176.262 176.094 -0.033 0.000 1.053 167 V CA 0.547 62.828 62.300 -0.031 0.000 1.186 167 V CB 0.110 31.913 31.823 -0.034 0.000 0.895 167 V HN 0.641 nan 8.190 nan 0.000 0.490 168 M N 5.178 124.759 119.600 -0.031 0.000 2.573 168 M HA 0.399 4.879 4.480 0.000 0.000 0.309 168 M C 0.941 177.216 176.300 -0.042 0.000 1.202 168 M CA -0.481 54.797 55.300 -0.035 0.000 0.975 168 M CB 0.929 33.512 32.600 -0.029 0.000 1.600 168 M HN 0.760 nan 8.290 nan 0.000 0.479 169 N N 0.238 118.907 118.700 -0.051 0.000 2.714 169 N HA -0.161 4.579 4.740 0.000 0.000 0.250 169 N C -1.377 174.095 175.510 -0.064 0.000 1.117 169 N CA 0.117 53.133 53.050 -0.057 0.000 0.719 169 N CB -0.968 37.493 38.487 -0.042 0.000 1.081 169 N HN 0.412 nan 8.380 nan 0.000 0.557 170 L N 0.872 122.052 121.223 -0.071 0.000 2.483 170 L HA 0.126 4.466 4.340 0.000 0.000 0.276 170 L C 1.097 177.912 176.870 -0.091 0.000 1.213 170 L CA 0.847 55.643 54.840 -0.072 0.000 0.843 170 L CB 0.443 42.459 42.059 -0.072 0.000 1.107 170 L HN 0.169 nan 8.230 nan 0.000 0.487 171 E N 1.671 121.824 120.200 -0.078 0.000 2.175 171 E HA 0.300 4.650 4.350 0.000 0.000 0.278 171 E C -1.285 175.263 176.600 -0.088 0.000 0.969 171 E CA -0.785 55.565 56.400 -0.083 0.000 0.796 171 E CB 1.456 31.121 29.700 -0.058 0.000 1.104 171 E HN 0.336 nan 8.360 nan 0.000 0.395 172 V N 5.671 125.518 119.914 -0.112 0.000 2.446 172 V HA -0.017 4.103 4.120 0.000 0.000 0.276 172 V C 1.164 177.227 176.094 -0.051 0.000 1.030 172 V CA -0.017 62.225 62.300 -0.098 0.000 1.033 172 V CB 0.983 32.727 31.823 -0.133 0.000 0.993 172 V HN 0.653 nan 8.190 nan 0.000 0.477 173 V N 2.759 122.652 119.914 -0.034 0.000 2.825 173 V HA 0.186 4.306 4.120 0.000 0.000 0.246 173 V C 0.423 176.515 176.094 -0.003 0.000 1.068 173 V CA 0.967 63.256 62.300 -0.019 0.000 1.088 173 V CB -0.106 31.705 31.823 -0.020 0.000 0.733 173 V HN 0.966 nan 8.190 nan 0.000 0.468 174 D N -1.541 118.861 120.400 0.003 0.000 2.747 174 D HA 0.311 4.951 4.640 0.000 0.000 0.218 174 D C -1.698 174.621 176.300 0.031 0.000 1.230 174 D CA -0.074 53.937 54.000 0.019 0.000 0.774 174 D CB 2.347 43.158 40.800 0.019 0.000 1.667 174 D HN -0.095 nan 8.370 nan 0.000 0.499 175 V N 4.573 124.515 119.914 0.046 0.000 2.531 175 V HA 0.618 4.738 4.120 0.000 0.000 0.301 175 V C -0.722 175.404 176.094 0.054 0.000 1.034 175 V CA -0.546 61.793 62.300 0.066 0.000 0.865 175 V CB 1.506 33.389 31.823 0.101 0.000 0.995 175 V HN 0.570 nan 8.190 nan 0.000 0.424 176 I N 9.837 130.438 120.570 0.051 0.000 2.442 176 I HA 0.360 4.530 4.170 0.000 0.000 0.279 176 I C -1.331 174.810 176.117 0.040 0.000 1.081 176 I CA -1.732 59.592 61.300 0.040 0.000 1.197 176 I CB 1.853 39.874 38.000 0.035 0.000 1.394 176 I HN 0.541 nan 8.210 nan 0.000 0.488 177 P HA -0.233 nan 4.420 nan 0.000 0.215 177 P C 1.367 178.680 177.300 0.020 0.000 1.153 177 P CA 1.379 64.498 63.100 0.030 0.000 0.853 177 P CB 0.530 32.246 31.700 0.027 0.000 0.788 178 E N 0.759 120.971 120.200 0.019 0.000 2.132 178 E HA -0.261 4.089 4.350 0.000 0.000 0.218 178 E C 1.807 178.415 176.600 0.013 0.000 1.058 178 E CA 2.310 58.719 56.400 0.014 0.000 0.882 178 E CB -0.673 29.037 29.700 0.016 0.000 0.774 178 E HN 0.147 nan 8.360 nan 0.000 0.467 179 E N -1.254 118.958 120.200 0.020 0.000 2.526 179 E HA 0.171 4.521 4.350 0.000 0.000 0.208 179 E C -0.575 176.040 176.600 0.025 0.000 0.997 179 E CA 0.270 56.681 56.400 0.019 0.000 0.961 179 E CB 0.577 30.290 29.700 0.021 0.000 1.030 179 E HN 0.312 nan 8.360 nan 0.000 0.483 180 N N 0.440 119.159 118.700 0.031 0.000 2.920 180 N HA -0.133 4.607 4.740 0.000 0.000 0.247 180 N C -1.333 174.216 175.510 0.065 0.000 1.123 180 N CA 0.353 53.430 53.050 0.045 0.000 0.711 180 N CB -0.973 37.535 38.487 0.035 0.000 1.065 180 N HN 0.121 nan 8.380 nan 0.000 0.554 181 L N 0.933 122.191 121.223 0.059 0.000 2.317 181 L HA 0.564 4.904 4.340 0.000 0.000 0.281 181 L C 0.265 177.177 176.870 0.070 0.000 1.024 181 L CA -0.590 54.287 54.840 0.062 0.000 0.810 181 L CB 1.541 43.627 42.059 0.046 0.000 1.240 181 L HN 0.123 nan 8.230 nan 0.000 0.427 182 L N 4.571 125.840 121.223 0.076 0.000 2.372 182 L HA 0.502 4.842 4.340 0.000 0.000 0.273 182 L C -0.916 175.982 176.870 0.047 0.000 0.989 182 L CA -0.273 54.618 54.840 0.085 0.000 0.841 182 L CB 1.436 43.574 42.059 0.131 0.000 1.225 182 L HN 0.332 nan 8.230 nan 0.000 0.414 183 L N 6.084 127.323 121.223 0.027 0.000 2.292 183 L HA 0.705 5.045 4.340 0.000 0.000 0.284 183 L C -0.081 176.778 176.870 -0.019 0.000 1.065 183 L CA -0.110 54.732 54.840 0.003 0.000 0.806 183 L CB 1.565 43.626 42.059 0.002 0.000 1.175 183 L HN 0.497 nan 8.230 nan 0.000 0.431 184 V N -0.223 119.674 119.914 -0.028 0.000 3.141 184 V HA 0.553 4.673 4.120 0.000 0.000 0.312 184 V C 0.319 176.386 176.094 -0.044 0.000 1.157 184 V CA -1.209 61.063 62.300 -0.046 0.000 1.041 184 V CB 1.831 33.618 31.823 -0.060 0.000 1.071 184 V HN 0.459 nan 8.190 nan 0.000 0.441 185 K N 2.109 122.480 120.400 -0.048 0.000 3.271 185 K HA 0.230 4.550 4.320 0.000 0.000 0.281 185 K C 0.923 177.498 176.600 -0.042 0.000 1.000 185 K CA 1.156 57.416 56.287 -0.045 0.000 1.087 185 K CB -1.074 31.400 32.500 -0.044 0.000 1.214 185 K HN 1.436 nan 8.250 nan 0.000 0.313 186 G N 0.852 109.628 108.800 -0.041 0.000 3.032 186 G HA2 -0.132 3.828 3.960 0.000 0.000 0.348 186 G HA3 -0.132 3.828 3.960 0.000 0.000 0.348 186 G C -0.356 174.523 174.900 -0.036 0.000 1.541 186 G CA 0.020 45.098 45.100 -0.038 0.000 1.020 186 G HN 0.960 nan 8.290 nan 0.000 0.562 187 A N -2.192 120.609 122.820 -0.033 0.000 1.524 187 A HA 0.357 4.677 4.320 0.000 0.000 0.196 187 A C 0.591 178.155 177.584 -0.034 0.000 1.263 187 A CA 1.351 53.369 52.037 -0.031 0.000 0.624 187 A CB -1.395 17.588 19.000 -0.029 0.000 1.151 187 A HN 2.610 nan 8.150 nan 0.000 0.179 188 V N 5.330 125.223 119.914 -0.035 0.000 2.808 188 V HA 0.844 4.964 4.120 0.000 0.000 0.308 188 V C -1.983 174.086 176.094 -0.041 0.000 1.099 188 V CA -1.241 61.037 62.300 -0.037 0.000 0.920 188 V CB 2.203 34.005 31.823 -0.036 0.000 1.014 188 V HN 1.018 nan 8.190 nan 0.000 0.425 189 P HA 0.218 nan 4.420 nan 0.000 0.273 189 P C 0.396 177.663 177.300 -0.055 0.000 1.248 189 P CA 1.553 64.621 63.100 -0.054 0.000 0.817 189 P CB 0.036 31.702 31.700 -0.056 0.000 0.995 190 G N -0.822 107.940 108.800 -0.064 0.000 2.880 190 G HA2 -0.113 3.847 3.960 0.000 0.000 0.617 190 G HA3 -0.113 3.847 3.960 0.000 0.000 0.617 190 G C -2.813 172.055 174.900 -0.052 0.000 1.493 190 G CA -0.384 44.680 45.100 -0.061 0.000 0.916 190 G HN 0.706 nan 8.290 nan 0.000 0.553 191 P HA 0.222 nan 4.420 nan 0.000 0.280 191 P C 0.070 177.349 177.300 -0.034 0.000 1.272 191 P CA -0.751 62.326 63.100 -0.039 0.000 0.819 191 P CB 0.837 32.515 31.700 -0.036 0.000 1.122 192 N N -0.592 118.092 118.700 -0.027 0.000 2.441 192 N HA 0.126 4.866 4.740 0.000 0.000 0.251 192 N C 1.112 176.608 175.510 -0.023 0.000 1.242 192 N CA 0.921 53.957 53.050 -0.022 0.000 0.898 192 N CB -0.191 38.286 38.487 -0.016 0.000 1.100 192 N HN 0.760 nan 8.380 nan 0.000 0.443 193 G N 0.860 109.647 108.800 -0.022 0.000 2.225 193 G HA2 -0.226 3.734 3.960 0.000 0.000 0.267 193 G HA3 -0.226 3.734 3.960 0.000 0.000 0.267 193 G C 0.400 175.276 174.900 -0.040 0.000 1.024 193 G CA 0.278 45.364 45.100 -0.023 0.000 0.784 193 G HN 0.798 nan 8.290 nan 0.000 0.507 194 G N -1.143 107.626 108.800 -0.051 0.000 2.477 194 G HA2 0.676 4.636 3.960 0.000 0.000 0.304 194 G HA3 0.676 4.636 3.960 0.000 0.000 0.304 194 G C 0.009 174.852 174.900 -0.095 0.000 1.175 194 G CA -0.376 44.686 45.100 -0.063 0.000 0.907 194 G HN 1.195 nan 8.290 nan 0.000 0.509 195 L N 1.945 123.106 121.223 -0.103 0.000 2.325 195 L HA 0.573 4.913 4.340 0.000 0.000 0.284 195 L C 0.236 177.028 176.870 -0.129 0.000 1.089 195 L CA -0.599 54.150 54.840 -0.152 0.000 0.836 195 L CB 0.614 42.586 42.059 -0.145 0.000 1.184 195 L HN 0.455 nan 8.230 nan 0.000 0.444 196 V N 4.174 123.999 119.914 -0.147 0.000 3.019 196 V HA 0.725 4.845 4.120 0.000 0.000 0.317 196 V C -0.389 175.655 176.094 -0.084 0.000 1.094 196 V CA -0.731 61.514 62.300 -0.092 0.000 1.000 196 V CB 1.899 33.680 31.823 -0.070 0.000 1.060 196 V HN 0.935 nan 8.190 nan 0.000 0.443 197 I N 1.392 121.941 120.570 -0.035 0.000 2.534 197 I HA 0.707 4.877 4.170 0.000 0.000 0.286 197 I C -1.387 174.746 176.117 0.026 0.000 1.094 197 I CA -0.703 60.598 61.300 0.002 0.000 1.055 197 I CB 1.998 40.005 38.000 0.011 0.000 1.225 197 I HN 0.499 nan 8.210 nan 0.000 0.435 198 V N 7.359 127.315 119.914 0.069 0.000 2.465 198 V HA 0.598 4.718 4.120 0.000 0.000 0.279 198 V C 0.359 176.536 176.094 0.138 0.000 1.045 198 V CA -0.239 62.120 62.300 0.100 0.000 0.938 198 V CB 1.357 33.287 31.823 0.178 0.000 0.986 198 V HN 0.801 nan 8.190 nan 0.000 0.467 199 R N 2.051 122.601 120.500 0.083 0.000 2.799 199 R HA 0.396 4.736 4.340 0.000 0.000 0.270 199 R C -0.779 175.537 176.300 0.027 0.000 1.010 199 R CA -0.972 55.173 56.100 0.076 0.000 0.916 199 R CB 2.037 32.344 30.300 0.012 0.000 1.228 199 R HN 0.827 nan 8.270 nan 0.000 0.469 200 E N 1.231 121.449 120.200 0.030 0.000 2.415 200 E HA -0.011 4.339 4.350 0.000 0.000 0.262 200 E C -0.470 176.104 176.600 -0.042 0.000 1.038 200 E CA 0.259 56.650 56.400 -0.014 0.000 0.921 200 E CB 0.817 30.513 29.700 -0.006 0.000 0.950 200 E HN 0.435 nan 8.360 nan 0.000 0.438 201 T N 0.868 115.387 114.554 -0.059 0.000 2.852 201 T HA 0.399 4.749 4.350 0.000 0.000 0.281 201 T C -0.541 174.141 174.700 -0.031 0.000 0.993 201 T CA -0.600 61.470 62.100 -0.050 0.000 0.933 201 T CB 0.348 69.180 68.868 -0.061 0.000 1.187 201 T HN 0.407 nan 8.240 nan 0.000 0.559 202 K N 0.957 121.341 120.400 -0.026 0.000 3.207 202 K HA 0.284 4.604 4.320 0.000 0.000 0.166 202 K C 0.196 176.787 176.600 -0.015 0.000 1.079 202 K CA -0.472 55.805 56.287 -0.017 0.000 0.818 202 K CB 0.931 33.424 32.500 -0.012 0.000 0.967 202 K HN 0.432 nan 8.250 nan 0.000 0.594 203 K N 0.066 120.455 120.400 -0.017 0.000 2.098 203 K HA 0.243 4.563 4.320 0.000 0.000 0.203 203 K C 0.510 177.105 176.600 -0.009 0.000 1.051 203 K CA 0.990 57.268 56.287 -0.014 0.000 0.957 203 K CB 0.353 32.843 32.500 -0.018 0.000 0.738 203 K HN 0.239 nan 8.250 nan 0.000 0.447 204 A N 0.000 122.816 122.820 -0.007 0.000 2.254 204 A HA 0.000 4.320 4.320 0.000 0.000 0.244 204 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 204 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486