REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v49_1_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 TKKAA 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 0.000 175.904 176.300 -0.661 0.000 1.140 1 M CA 0.000 55.102 55.300 -0.331 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.106 0.000 1.302 2 K N 0.736 120.421 120.400 -1.192 0.000 5.167 2 K HA -0.130 4.190 4.320 -0.000 0.000 0.510 2 K C 0.795 177.040 176.600 -0.592 0.000 1.254 2 K CA 1.106 56.801 56.287 -0.987 0.000 1.209 2 K CB -0.657 31.604 32.500 -0.399 0.000 1.889 2 K HN 0.736 nan 8.250 nan 0.000 0.302 3 G N 1.608 110.135 108.800 -0.456 0.000 2.695 3 G HA2 0.772 4.732 3.960 -0.000 0.000 0.213 3 G HA3 0.772 4.732 3.960 -0.000 0.000 0.213 3 G C -0.201 174.804 174.900 0.174 0.000 1.406 3 G CA -0.072 45.087 45.100 0.097 0.000 1.049 3 G HN 0.743 nan 8.290 nan 0.000 0.573 4 I N -1.872 118.831 120.570 0.220 0.000 2.381 4 I HA 0.015 4.185 4.170 -0.000 0.000 0.314 4 I C -1.339 174.914 176.117 0.226 0.000 2.999 4 I CA -0.520 60.913 61.300 0.221 0.000 1.070 4 I CB -0.566 37.579 38.000 0.242 0.000 2.576 4 I HN 0.502 nan 8.210 nan 0.000 0.680 5 L N 6.651 128.038 121.223 0.274 0.000 2.332 5 L HA 1.082 5.422 4.340 -0.000 0.000 0.269 5 L C 0.842 177.940 176.870 0.379 0.000 1.016 5 L CA -0.012 54.983 54.840 0.257 0.000 0.809 5 L CB 1.628 43.855 42.059 0.281 0.000 1.280 5 L HN 0.940 nan 8.230 nan 0.000 0.447 6 G N -0.021 108.797 108.800 0.030 0.000 2.427 6 G HA2 0.560 4.520 3.960 -0.000 0.000 0.306 6 G HA3 0.560 4.520 3.960 -0.000 0.000 0.306 6 G C -1.691 173.076 174.900 -0.220 0.000 1.280 6 G CA -0.048 45.090 45.100 0.063 0.000 0.837 6 G HN 0.658 nan 8.290 nan 0.000 0.482 7 V N -2.879 117.007 119.914 -0.047 0.000 3.049 7 V HA 0.758 4.878 4.120 -0.000 0.000 0.309 7 V C -0.606 175.481 176.094 -0.013 0.000 1.148 7 V CA -1.473 60.781 62.300 -0.076 0.000 0.990 7 V CB 1.785 33.554 31.823 -0.090 0.000 1.039 7 V HN 0.798 nan 8.190 nan 0.000 0.430 8 K N 1.139 121.522 120.400 -0.028 0.000 2.322 8 K HA 0.465 4.785 4.320 -0.000 0.000 0.283 8 K C 0.468 177.065 176.600 -0.005 0.000 1.042 8 K CA 0.315 56.592 56.287 -0.017 0.000 0.958 8 K CB 1.829 34.313 32.500 -0.026 0.000 0.984 8 K HN 0.904 nan 8.250 nan 0.000 0.473 9 V N 0.173 120.087 119.914 0.001 0.000 3.477 9 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 9 V C 0.450 176.542 176.094 -0.003 0.000 1.433 9 V CA 1.020 63.324 62.300 0.005 0.000 1.052 9 V CB -0.187 31.645 31.823 0.015 0.000 0.895 9 V HN 1.047 nan 8.190 nan 0.000 0.438 10 G N 0.908 109.703 108.800 -0.009 0.000 2.265 10 G HA2 0.218 4.178 3.960 -0.000 0.000 0.246 10 G HA3 0.218 4.178 3.960 -0.000 0.000 0.246 10 G C -0.722 174.167 174.900 -0.019 0.000 1.299 10 G CA -0.242 44.850 45.100 -0.014 0.000 1.117 10 G HN 1.614 nan 8.290 nan 0.000 0.485 11 M N -1.044 118.542 119.600 -0.024 0.000 2.361 11 M HA 0.617 5.097 4.480 -0.000 0.000 0.274 11 M C -0.607 175.670 176.300 -0.039 0.000 1.035 11 M CA -0.150 55.131 55.300 -0.032 0.000 0.907 11 M CB 1.446 34.026 32.600 -0.033 0.000 1.971 11 M HN 1.823 nan 8.290 nan 0.000 0.494 12 T N -0.189 114.334 114.554 -0.053 0.000 2.773 12 T HA 0.876 5.226 4.350 -0.000 0.000 0.278 12 T C -0.532 174.107 174.700 -0.102 0.000 1.011 12 T CA -1.016 61.043 62.100 -0.068 0.000 1.014 12 T CB 1.991 70.818 68.868 -0.069 0.000 1.293 12 T HN 1.037 nan 8.240 nan 0.000 0.554 13 R N 0.257 120.671 120.500 -0.144 0.000 2.720 13 R HA 0.872 5.212 4.340 -0.000 0.000 0.272 13 R C -0.080 175.991 176.300 -0.381 0.000 0.991 13 R CA -1.003 54.967 56.100 -0.216 0.000 1.010 13 R CB 1.116 31.299 30.300 -0.194 0.000 1.141 13 R HN 0.918 nan 8.270 nan 0.000 0.494 14 I N -2.967 117.321 120.570 -0.470 0.000 3.509 14 I HA 0.630 4.800 4.170 -0.000 0.000 0.311 14 I C -1.442 174.224 176.117 -0.752 0.000 1.178 14 I CA -1.592 59.315 61.300 -0.655 0.000 0.963 14 I CB 1.984 39.822 38.000 -0.269 0.000 1.352 14 I HN 0.447 nan 8.210 nan 0.000 0.482 15 F N 0.851 120.801 119.950 0.001 0.000 2.499 15 F HA 0.597 5.124 4.527 -0.000 0.000 0.333 15 F C -0.123 175.677 175.800 0.001 0.000 1.138 15 F CA -0.508 57.493 58.000 0.001 0.000 0.945 15 F CB 1.602 40.602 39.000 0.001 0.000 1.181 15 F HN 0.189 nan 8.300 nan 0.000 0.435 16 R N 2.476 123.076 120.500 0.166 0.000 2.239 16 R HA 0.240 4.580 4.340 -0.000 0.000 0.332 16 R C -0.042 176.311 176.300 0.088 0.000 0.988 16 R CA -0.164 55.994 56.100 0.096 0.000 0.859 16 R CB 0.958 31.290 30.300 0.054 0.000 1.148 16 R HN 0.873 nan 8.270 nan 0.000 0.482 17 D N 1.744 122.187 120.400 0.072 0.000 4.473 17 D HA -0.267 4.373 4.640 -0.000 0.000 0.201 17 D C -0.017 176.308 176.300 0.042 0.000 0.853 17 D CA 2.159 56.186 54.000 0.045 0.000 1.930 17 D CB -0.635 40.186 40.800 0.034 0.000 1.102 17 D HN 0.617 nan 8.370 nan 0.000 0.417 18 D N -0.707 119.724 120.400 0.053 0.000 2.704 18 D HA 0.138 4.778 4.640 -0.000 0.000 0.291 18 D C -0.579 175.768 176.300 0.078 0.000 1.610 18 D CA -0.072 53.950 54.000 0.037 0.000 0.807 18 D CB 0.449 41.250 40.800 0.003 0.000 1.233 18 D HN 0.549 nan 8.370 nan 0.000 0.445 19 R N 0.150 120.724 120.500 0.123 0.000 2.435 19 R HA 0.776 5.116 4.340 -0.000 0.000 0.308 19 R C -0.180 176.228 176.300 0.179 0.000 0.975 19 R CA -0.751 55.426 56.100 0.128 0.000 0.867 19 R CB 1.471 31.813 30.300 0.070 0.000 1.171 19 R HN -0.159 nan 8.270 nan 0.000 0.470 20 A N 3.120 126.090 122.820 0.251 0.000 2.565 20 A HA 0.325 4.645 4.320 -0.000 0.000 0.237 20 A C 0.428 178.014 177.584 0.004 0.000 1.053 20 A CA -0.122 52.003 52.037 0.147 0.000 0.755 20 A CB 0.167 19.272 19.000 0.174 0.000 0.980 20 A HN 0.771 nan 8.150 nan 0.000 0.506 21 V N 1.395 121.252 119.914 -0.094 0.000 2.482 21 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 21 V C -2.743 173.288 176.094 -0.105 0.000 1.026 21 V CA -2.276 59.981 62.300 -0.072 0.000 0.856 21 V CB 1.726 33.520 31.823 -0.048 0.000 1.001 21 V HN 0.776 nan 8.190 nan 0.000 0.424 22 P HA 0.340 nan 4.420 nan 0.000 0.271 22 P C -0.459 176.801 177.300 -0.067 0.000 1.220 22 P CA 0.135 63.190 63.100 -0.076 0.000 0.768 22 P CB 1.676 33.345 31.700 -0.051 0.000 0.848 23 V N -0.201 119.670 119.914 -0.071 0.000 2.789 23 V HA 0.616 4.736 4.120 -0.000 0.000 0.311 23 V C -0.069 175.995 176.094 -0.049 0.000 1.073 23 V CA -0.808 61.457 62.300 -0.059 0.000 0.921 23 V CB 1.562 33.347 31.823 -0.062 0.000 1.009 23 V HN 0.547 nan 8.190 nan 0.000 0.426 24 T N 2.509 117.037 114.554 -0.044 0.000 2.889 24 T HA 0.580 4.930 4.350 -0.000 0.000 0.291 24 T C -0.418 174.264 174.700 -0.030 0.000 0.995 24 T CA -0.199 61.879 62.100 -0.036 0.000 1.092 24 T CB 1.079 69.924 68.868 -0.038 0.000 0.954 24 T HN 0.872 nan 8.240 nan 0.000 0.506 25 V N 7.156 127.058 119.914 -0.021 0.000 2.333 25 V HA 0.445 4.565 4.120 -0.000 0.000 0.274 25 V C 0.043 176.138 176.094 0.001 0.000 1.028 25 V CA -0.593 61.702 62.300 -0.009 0.000 0.851 25 V CB 0.525 32.346 31.823 -0.004 0.000 1.000 25 V HN 0.762 nan 8.190 nan 0.000 0.456 26 I N 5.805 126.381 120.570 0.010 0.000 2.389 26 I HA 0.401 4.571 4.170 -0.000 0.000 0.288 26 I C -0.519 175.637 176.117 0.065 0.000 0.999 26 I CA -0.647 60.668 61.300 0.026 0.000 1.129 26 I CB 1.964 39.970 38.000 0.010 0.000 1.288 26 I HN 0.439 nan 8.210 nan 0.000 0.444 27 L N 7.110 128.390 121.223 0.095 0.000 2.260 27 L HA 0.688 5.028 4.340 -0.000 0.000 0.289 27 L C 0.216 177.239 176.870 0.255 0.000 1.057 27 L CA 0.382 55.310 54.840 0.147 0.000 0.811 27 L CB 0.765 42.917 42.059 0.154 0.000 1.184 27 L HN 0.815 nan 8.230 nan 0.000 0.429 28 A N 3.244 126.192 122.820 0.214 0.000 3.981 28 A HA 1.019 5.339 4.320 -0.000 0.000 0.153 28 A C 0.636 178.270 177.584 0.082 0.000 1.090 28 A CA 0.039 52.233 52.037 0.261 0.000 0.990 28 A CB -0.087 19.049 19.000 0.227 0.000 1.553 28 A HN 1.210 nan 8.150 nan 0.000 0.696 29 G N -1.657 107.166 108.800 0.040 0.000 2.659 29 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.214 29 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.214 29 G C -2.731 172.100 174.900 -0.115 0.000 1.191 29 G CA -0.230 44.839 45.100 -0.052 0.000 1.141 29 G HN 0.711 nan 8.290 nan 0.000 0.581 30 P HA 0.309 nan 4.420 nan 0.000 0.237 30 P C -0.128 177.055 177.300 -0.195 0.000 1.149 30 P CA 0.474 63.460 63.100 -0.189 0.000 1.254 30 P CB -0.258 31.309 31.700 -0.223 0.000 1.382 31 C N 5.787 125.040 119.300 -0.079 0.000 2.842 31 C HA 0.241 4.701 4.460 -0.000 0.000 0.311 31 C C -2.065 172.929 174.990 0.007 0.000 1.312 31 C CA -1.953 57.065 59.018 -0.001 0.000 1.651 31 C CB -0.338 27.450 27.740 0.080 0.000 1.826 31 C HN 0.402 nan 8.230 nan 0.000 0.491 32 P HA -0.066 nan 4.420 nan 0.000 0.255 32 P C 0.407 177.717 177.300 0.018 0.000 1.173 32 P CA 0.906 64.001 63.100 -0.009 0.000 0.780 32 P CB 0.310 32.006 31.700 -0.006 0.000 0.758 33 V N 5.530 125.443 119.914 -0.002 0.000 2.999 33 V HA 0.090 4.210 4.120 -0.000 0.000 0.307 33 V C 0.979 177.127 176.094 0.090 0.000 1.084 33 V CA 1.073 63.383 62.300 0.018 0.000 1.155 33 V CB 0.924 32.730 31.823 -0.029 0.000 0.975 33 V HN 0.484 nan 8.190 nan 0.000 0.490 34 V N 2.093 122.090 119.914 0.137 0.000 3.686 34 V HA 0.556 4.676 4.120 -0.000 0.000 0.299 34 V C -0.334 175.874 176.094 0.189 0.000 1.607 34 V CA 0.487 62.923 62.300 0.226 0.000 1.172 34 V CB -0.600 31.315 31.823 0.154 0.000 0.972 34 V HN 1.074 nan 8.190 nan 0.000 0.442 35 Q N 0.672 120.552 119.800 0.133 0.000 2.774 35 Q HA 0.476 4.816 4.340 -0.000 0.000 0.232 35 Q C -1.493 174.511 176.000 0.007 0.000 0.985 35 Q CA -0.434 55.402 55.803 0.055 0.000 1.058 35 Q CB 2.020 30.765 28.738 0.012 0.000 1.789 35 Q HN 0.631 nan 8.270 nan 0.000 0.487 36 R N 1.746 122.237 120.500 -0.016 0.000 2.902 36 R HA 0.695 5.035 4.340 -0.000 0.000 0.258 36 R C -0.566 175.667 176.300 -0.113 0.000 1.071 36 R CA -0.939 55.117 56.100 -0.073 0.000 1.024 36 R CB 1.685 31.954 30.300 -0.051 0.000 1.184 36 R HN 0.438 nan 8.270 nan 0.000 0.492 37 R N 0.601 120.985 120.500 -0.193 0.000 2.818 37 R HA 0.179 4.519 4.340 -0.000 0.000 0.258 37 R C -1.112 175.023 176.300 -0.275 0.000 1.797 37 R CA -0.213 55.739 56.100 -0.246 0.000 1.532 37 R CB 1.781 31.860 30.300 -0.368 0.000 1.413 37 R HN 0.572 nan 8.270 nan 0.000 0.622 38 T N 3.132 117.599 114.554 -0.144 0.000 2.932 38 T HA 0.050 4.400 4.350 -0.000 0.000 0.312 38 T C -1.356 173.308 174.700 -0.060 0.000 1.071 38 T CA -0.786 61.257 62.100 -0.096 0.000 1.128 38 T CB 0.782 69.620 68.868 -0.051 0.000 0.984 38 T HN 0.267 nan 8.240 nan 0.000 0.549 39 P HA -0.020 nan 4.420 nan 0.000 0.250 39 P C 0.391 177.710 177.300 0.030 0.000 1.239 39 P CA 0.832 63.955 63.100 0.038 0.000 0.756 39 P CB 0.203 31.931 31.700 0.047 0.000 1.013 40 E N -0.429 119.776 120.200 0.008 0.000 2.330 40 E HA 0.075 4.425 4.350 -0.000 0.000 0.200 40 E C 1.880 178.482 176.600 0.004 0.000 0.922 40 E CA 0.192 56.596 56.400 0.007 0.000 0.935 40 E CB 0.168 29.867 29.700 -0.001 0.000 0.917 40 E HN 0.218 nan 8.360 nan 0.000 0.491 41 K N 0.418 120.815 120.400 -0.005 0.000 2.128 41 K HA 0.000 4.320 4.320 -0.000 0.000 0.202 41 K C 0.622 177.232 176.600 0.017 0.000 1.050 41 K CA 1.343 57.624 56.287 -0.009 0.000 0.966 41 K CB 0.305 32.786 32.500 -0.032 0.000 0.759 41 K HN -0.032 nan 8.250 nan 0.000 0.454 42 D N -2.295 118.131 120.400 0.043 0.000 3.163 42 D HA 0.135 4.775 4.640 -0.000 0.000 0.228 42 D C 0.319 176.733 176.300 0.190 0.000 1.521 42 D CA 0.664 54.743 54.000 0.131 0.000 1.334 42 D CB 1.056 41.992 40.800 0.225 0.000 1.126 42 D HN 0.218 nan 8.370 nan 0.000 0.304 43 G N -0.737 108.239 108.800 0.293 0.000 3.298 43 G HA2 0.103 4.063 3.960 -0.000 0.000 0.226 43 G HA3 0.103 4.063 3.960 -0.000 0.000 0.226 43 G C -0.423 174.754 174.900 0.462 0.000 1.138 43 G CA 0.094 45.370 45.100 0.294 0.000 1.136 43 G HN 0.282 nan 8.290 nan 0.000 0.618 44 Y N -3.455 116.851 120.300 0.010 0.000 2.957 44 Y HA 0.446 4.996 4.550 -0.000 0.000 0.243 44 Y C 0.246 176.160 175.900 0.023 0.000 1.075 44 Y CA 0.185 58.295 58.100 0.016 0.000 1.331 44 Y CB -0.146 38.324 38.460 0.018 0.000 1.401 44 Y HN 0.699 nan 8.280 nan 0.000 0.475 45 T N 0.753 115.069 114.554 -0.398 0.000 3.539 45 T HA 0.527 4.877 4.350 -0.000 0.000 0.276 45 T C -1.004 173.468 174.700 -0.380 0.000 0.672 45 T CA -0.115 61.822 62.100 -0.273 0.000 1.009 45 T CB -1.060 67.779 68.868 -0.048 0.000 1.382 45 T HN 1.284 nan 8.240 nan 0.000 0.472 46 A N 2.717 125.279 122.820 -0.430 0.000 2.515 46 A HA 0.940 5.260 4.320 -0.000 0.000 0.298 46 A C -1.037 176.451 177.584 -0.161 0.000 1.059 46 A CA -0.788 51.084 52.037 -0.276 0.000 0.698 46 A CB 1.901 20.663 19.000 -0.397 0.000 1.289 46 A HN 0.839 nan 8.150 nan 0.000 0.404 47 V N 1.670 121.538 119.914 -0.076 0.000 2.483 47 V HA 0.471 4.591 4.120 -0.000 0.000 0.297 47 V C -0.188 175.903 176.094 -0.005 0.000 1.027 47 V CA -0.420 61.826 62.300 -0.090 0.000 0.855 47 V CB 1.501 33.200 31.823 -0.206 0.000 0.995 47 V HN 0.951 nan 8.190 nan 0.000 0.424 48 Q N 4.638 124.442 119.800 0.006 0.000 2.331 48 Q HA 0.584 4.924 4.340 -0.000 0.000 0.257 48 Q C -1.625 174.408 176.000 0.055 0.000 0.957 48 Q CA -0.594 55.235 55.803 0.043 0.000 0.923 48 Q CB 1.104 29.869 28.738 0.044 0.000 1.212 48 Q HN 0.542 nan 8.270 nan 0.000 0.443 49 L N 2.962 124.232 121.223 0.078 0.000 2.362 49 L HA 0.695 5.035 4.340 -0.000 0.000 0.271 49 L C 0.602 177.540 176.870 0.113 0.000 1.002 49 L CA -0.424 54.470 54.840 0.090 0.000 0.818 49 L CB 1.084 43.211 42.059 0.114 0.000 1.298 49 L HN 0.781 nan 8.230 nan 0.000 0.420 50 G N 0.080 108.943 108.800 0.106 0.000 2.568 50 G HA2 0.548 4.508 3.960 -0.000 0.000 0.293 50 G HA3 0.548 4.508 3.960 -0.000 0.000 0.293 50 G C -0.591 174.431 174.900 0.203 0.000 1.347 50 G CA 0.075 45.253 45.100 0.131 0.000 1.039 50 G HN 0.517 nan 8.290 nan 0.000 0.523 51 F N -1.817 118.151 119.950 0.030 0.000 1.826 51 F HA 0.372 4.899 4.527 -0.000 0.000 0.231 51 F C -0.046 175.768 175.800 0.022 0.000 1.252 51 F CA -0.429 57.588 58.000 0.028 0.000 1.294 51 F CB -0.267 38.751 39.000 0.030 0.000 1.951 51 F HN 0.356 nan 8.300 nan 0.000 0.188 52 L N 4.983 126.484 121.223 0.464 0.000 2.597 52 L HA 0.277 4.617 4.340 -0.000 0.000 0.271 52 L C -2.183 174.733 176.870 0.077 0.000 1.157 52 L CA -1.757 53.243 54.840 0.266 0.000 0.928 52 L CB -0.160 42.045 42.059 0.243 0.000 1.216 52 L HN 0.044 nan 8.230 nan 0.000 0.481 53 P HA -0.119 nan 4.420 nan 0.000 0.296 53 P C -0.857 176.451 177.300 0.012 0.000 1.407 53 P CA -0.001 63.090 63.100 -0.016 0.000 0.793 53 P CB -0.081 31.596 31.700 -0.038 0.000 1.675 54 Q N 0.318 120.121 119.800 0.006 0.000 3.252 54 Q HA -0.196 4.144 4.340 -0.000 0.000 0.402 54 Q C -1.092 174.921 176.000 0.021 0.000 1.131 54 Q CA 1.096 56.906 55.803 0.012 0.000 1.152 54 Q CB -1.175 27.569 28.738 0.009 0.000 1.184 54 Q HN 0.304 nan 8.270 nan 0.000 0.516 55 N N 3.436 122.147 118.700 0.020 0.000 2.827 55 N HA 0.221 4.961 4.740 -0.000 0.000 0.240 55 N C -2.860 172.661 175.510 0.018 0.000 1.352 55 N CA -1.185 51.879 53.050 0.023 0.000 0.760 55 N CB 1.576 40.080 38.487 0.029 0.000 1.426 55 N HN 0.487 nan 8.380 nan 0.000 0.561 56 P HA -0.109 nan 4.420 nan 0.000 0.231 56 P C -0.404 176.904 177.300 0.013 0.000 1.210 56 P CA 0.268 63.376 63.100 0.013 0.000 1.332 56 P CB -0.159 31.548 31.700 0.012 0.000 1.594 57 K N 2.762 123.170 120.400 0.014 0.000 4.157 57 K HA -0.251 4.069 4.320 -0.000 0.000 0.523 57 K C 0.221 176.829 176.600 0.014 0.000 1.426 57 K CA 1.219 57.514 56.287 0.014 0.000 1.067 57 K CB -0.293 32.214 32.500 0.012 0.000 1.856 57 K HN 0.429 nan 8.250 nan 0.000 0.269 58 R N 2.582 123.091 120.500 0.015 0.000 2.425 58 R HA 0.021 4.361 4.340 -0.000 0.000 0.299 58 R C 1.141 177.450 176.300 0.015 0.000 0.830 58 R CA 0.400 56.508 56.100 0.014 0.000 1.052 58 R CB 0.078 30.387 30.300 0.015 0.000 1.747 58 R HN 0.402 nan 8.270 nan 0.000 0.472 59 V N 2.207 122.131 119.914 0.017 0.000 2.307 59 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 59 V C 0.456 176.558 176.094 0.014 0.000 1.045 59 V CA 2.440 64.751 62.300 0.018 0.000 1.024 59 V CB -0.523 31.313 31.823 0.021 0.000 0.651 59 V HN 0.709 nan 8.190 nan 0.000 0.449 60 N N 0.079 118.787 118.700 0.013 0.000 2.715 60 N HA -0.426 4.314 4.740 -0.000 0.000 0.166 60 N C 1.049 176.565 175.510 0.009 0.000 0.833 60 N CA 2.225 55.281 53.050 0.010 0.000 0.899 60 N CB -1.299 37.193 38.487 0.008 0.000 0.775 60 N HN 0.656 nan 8.380 nan 0.000 0.716 61 R N -0.110 120.394 120.500 0.006 0.000 2.365 61 R HA -0.248 4.092 4.340 -0.000 0.000 0.230 61 R C -1.095 175.207 176.300 0.004 0.000 1.047 61 R CA 2.844 58.946 56.100 0.004 0.000 0.825 61 R CB -2.189 28.112 30.300 0.001 0.000 0.972 61 R HN 0.832 nan 8.270 nan 0.000 0.396 62 P HA 0.022 nan 4.420 nan 0.000 0.226 62 P C 0.676 177.983 177.300 0.013 0.000 1.758 62 P CA 0.277 63.380 63.100 0.005 0.000 0.896 62 P CB 0.106 31.809 31.700 0.006 0.000 1.784 63 L N 0.751 121.983 121.223 0.015 0.000 2.017 63 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 63 L C 1.493 178.383 176.870 0.033 0.000 1.073 63 L CA 1.150 56.004 54.840 0.023 0.000 0.745 63 L CB -0.502 41.571 42.059 0.023 0.000 0.894 63 L HN 0.068 nan 8.230 nan 0.000 0.432 64 K N 0.624 121.041 120.400 0.029 0.000 3.264 64 K HA -0.235 4.085 4.320 -0.000 0.000 0.267 64 K C 0.827 177.479 176.600 0.087 0.000 0.886 64 K CA 0.398 56.710 56.287 0.042 0.000 0.665 64 K CB -1.555 30.952 32.500 0.011 0.000 1.447 64 K HN 0.617 nan 8.250 nan 0.000 0.464 65 G N 0.257 109.105 108.800 0.080 0.000 2.708 65 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.210 65 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.210 65 G C 0.873 175.845 174.900 0.119 0.000 1.141 65 G CA 0.898 46.047 45.100 0.082 0.000 0.788 65 G HN 0.818 nan 8.290 nan 0.000 0.531 66 H N 0.447 119.525 119.070 0.014 0.000 1.462 66 H HA -0.274 4.282 4.556 -0.000 0.000 0.091 66 H C 0.461 175.839 175.328 0.084 0.000 1.035 66 H CA 1.469 57.512 56.048 -0.010 0.000 1.899 66 H CB -1.005 28.701 29.762 -0.094 0.000 2.256 66 H HN 0.235 nan 8.280 nan 0.000 0.961 67 F N 0.370 120.153 119.950 -0.278 0.000 2.612 67 F HA -0.008 4.519 4.527 -0.000 0.000 0.389 67 F C 1.960 177.680 175.800 -0.133 0.000 1.055 67 F CA -0.419 57.412 58.000 -0.282 0.000 1.232 67 F CB 0.261 39.189 39.000 -0.121 0.000 1.044 67 F HN 0.630 nan 8.300 nan 0.000 0.560 68 A N 4.109 126.986 122.820 0.095 0.000 1.909 68 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 68 A C 1.696 179.274 177.584 -0.009 0.000 1.223 68 A CA 1.800 53.839 52.037 0.004 0.000 0.658 68 A CB -0.481 18.490 19.000 -0.048 0.000 0.831 68 A HN 0.664 nan 8.150 nan 0.000 0.462 69 K N 0.507 120.881 120.400 -0.044 0.000 3.120 69 K HA 0.377 4.697 4.320 -0.000 0.000 0.275 69 K C 1.265 177.874 176.600 0.015 0.000 0.914 69 K CA 0.557 56.820 56.287 -0.041 0.000 1.125 69 K CB -0.777 31.666 32.500 -0.095 0.000 1.053 69 K HN 0.497 nan 8.250 nan 0.000 0.450 70 A N 0.142 122.986 122.820 0.041 0.000 1.897 70 A HA 0.082 4.402 4.320 -0.000 0.000 0.215 70 A C 1.919 179.522 177.584 0.031 0.000 1.181 70 A CA 1.036 53.108 52.037 0.058 0.000 0.620 70 A CB -0.720 18.320 19.000 0.065 0.000 0.821 70 A HN 0.469 nan 8.150 nan 0.000 0.443 71 G N -1.469 107.339 108.800 0.014 0.000 2.280 71 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.282 71 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.282 71 G C 0.581 175.487 174.900 0.011 0.000 1.000 71 G CA 0.780 45.882 45.100 0.004 0.000 0.751 71 G HN 1.545 nan 8.290 nan 0.000 0.515 72 V N -1.863 118.064 119.914 0.021 0.000 5.149 72 V HA -0.181 3.939 4.120 -0.000 0.000 0.365 72 V C 0.797 176.909 176.094 0.030 0.000 0.607 72 V CA 0.832 63.147 62.300 0.025 0.000 1.433 72 V CB -1.735 30.099 31.823 0.018 0.000 1.723 72 V HN 0.949 nan 8.190 nan 0.000 0.491 73 E N 3.908 124.132 120.200 0.040 0.000 3.593 73 E HA -0.103 4.247 4.350 -0.000 0.000 0.311 73 E C -1.474 175.156 176.600 0.051 0.000 0.834 73 E CA 0.619 57.048 56.400 0.048 0.000 1.014 73 E CB 0.243 29.973 29.700 0.050 0.000 1.006 73 E HN 0.638 nan 8.360 nan 0.000 0.521 74 P HA -0.045 nan 4.420 nan 0.000 0.276 74 P C 0.838 178.192 177.300 0.090 0.000 1.264 74 P CA -0.083 63.070 63.100 0.089 0.000 0.769 74 P CB 0.979 32.758 31.700 0.132 0.000 0.840 75 V N 2.243 122.202 119.914 0.075 0.000 2.688 75 V HA -0.150 3.970 4.120 -0.000 0.000 0.256 75 V C 1.832 177.964 176.094 0.064 0.000 1.084 75 V CA 1.417 63.752 62.300 0.059 0.000 1.103 75 V CB -1.435 30.416 31.823 0.047 0.000 0.688 75 V HN 0.299 nan 8.190 nan 0.000 0.480 76 R N 0.536 121.094 120.500 0.098 0.000 2.541 76 R HA 0.321 4.661 4.340 -0.000 0.000 0.245 76 R C 0.344 176.685 176.300 0.067 0.000 1.154 76 R CA -0.239 55.905 56.100 0.074 0.000 1.179 76 R CB -1.199 29.168 30.300 0.112 0.000 1.189 76 R HN 0.529 nan 8.270 nan 0.000 0.526 77 I N -0.654 119.960 120.570 0.073 0.000 7.482 77 I HA -0.367 3.802 4.170 -0.000 0.000 0.126 77 I C -0.095 176.081 176.117 0.098 0.000 1.553 77 I CA 1.128 62.468 61.300 0.067 0.000 2.371 77 I CB -0.713 37.307 38.000 0.034 0.000 3.126 77 I HN 0.237 nan 8.210 nan 0.000 0.260 78 L N 0.862 122.134 121.223 0.081 0.000 2.354 78 L HA 0.918 5.258 4.340 -0.000 0.000 0.269 78 L C -0.507 176.407 176.870 0.073 0.000 1.005 78 L CA -1.028 53.867 54.840 0.092 0.000 0.819 78 L CB 2.361 44.470 42.059 0.083 0.000 1.311 78 L HN 0.635 nan 8.230 nan 0.000 0.423 79 R N 0.706 121.255 120.500 0.082 0.000 2.740 79 R HA 0.427 4.767 4.340 -0.000 0.000 0.273 79 R C -1.088 175.266 176.300 0.089 0.000 0.998 79 R CA -0.657 55.487 56.100 0.073 0.000 0.900 79 R CB 2.083 32.419 30.300 0.060 0.000 1.223 79 R HN 0.697 nan 8.270 nan 0.000 0.466 80 E N 1.885 122.140 120.200 0.092 0.000 2.398 80 E HA 0.138 4.488 4.350 -0.000 0.000 0.263 80 E C 0.123 176.802 176.600 0.132 0.000 1.046 80 E CA 0.097 56.564 56.400 0.111 0.000 0.908 80 E CB 0.643 30.425 29.700 0.137 0.000 0.963 80 E HN 0.291 nan 8.360 nan 0.000 0.431 81 I N 3.209 123.876 120.570 0.161 0.000 3.283 81 I HA 0.141 4.311 4.170 -0.000 0.000 0.342 81 I C 0.515 176.769 176.117 0.229 0.000 1.510 81 I CA -0.315 61.114 61.300 0.215 0.000 1.006 81 I CB -0.744 37.467 38.000 0.352 0.000 1.596 81 I HN 0.530 nan 8.210 nan 0.000 0.509 82 R N 2.121 122.736 120.500 0.192 0.000 3.234 82 R HA -0.283 4.057 4.340 -0.000 0.000 0.672 82 R C -0.165 176.251 176.300 0.193 0.000 0.241 82 R CA 1.357 57.578 56.100 0.201 0.000 2.059 82 R CB -0.680 29.719 30.300 0.165 0.000 0.753 82 R HN 0.389 nan 8.270 nan 0.000 0.660 83 D N 0.872 121.375 120.400 0.171 0.000 2.854 83 D HA 0.116 4.756 4.640 -0.000 0.000 0.243 83 D C -0.070 176.381 176.300 0.251 0.000 1.243 83 D CA 1.889 55.982 54.000 0.155 0.000 0.883 83 D CB -0.654 40.216 40.800 0.118 0.000 1.145 83 D HN 0.362 nan 8.370 nan 0.000 0.555 84 F N 2.285 122.238 119.950 0.006 0.000 2.612 84 F HA 0.035 4.562 4.527 -0.000 0.000 0.306 84 F C -1.859 173.934 175.800 -0.012 0.000 0.981 84 F CA -0.937 57.065 58.000 0.003 0.000 1.037 84 F CB 0.891 39.900 39.000 0.014 0.000 1.301 84 F HN 0.088 nan 8.300 nan 0.000 0.554 85 N N 7.863 126.517 118.700 -0.075 0.000 2.690 85 N HA 0.345 5.085 4.740 -0.000 0.000 0.255 85 N C -2.998 172.321 175.510 -0.318 0.000 1.195 85 N CA -1.216 51.643 53.050 -0.318 0.000 0.790 85 N CB 1.987 40.403 38.487 -0.118 0.000 1.216 85 N HN 0.399 nan 8.380 nan 0.000 0.528 86 P HA 0.180 nan 4.420 nan 0.000 0.274 86 P C -0.648 176.552 177.300 -0.167 0.000 1.231 86 P CA -0.117 62.823 63.100 -0.267 0.000 0.790 86 P CB 1.160 32.655 31.700 -0.341 0.000 0.951 87 E N 1.244 121.397 120.200 -0.078 0.000 1.939 87 E HA 0.175 4.525 4.350 -0.000 0.000 0.259 87 E C 1.047 177.589 176.600 -0.096 0.000 1.259 87 E CA -0.262 56.094 56.400 -0.073 0.000 0.971 87 E CB -0.528 29.144 29.700 -0.046 0.000 1.055 87 E HN 0.578 nan 8.360 nan 0.000 0.420 88 G N 3.615 112.344 108.800 -0.118 0.000 2.996 88 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.224 88 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.224 88 G C -0.278 174.536 174.900 -0.142 0.000 1.104 88 G CA 0.096 45.115 45.100 -0.136 0.000 0.874 88 G HN 0.757 nan 8.290 nan 0.000 0.508 89 D N -1.102 119.209 120.400 -0.149 0.000 3.716 89 D HA -0.022 4.618 4.640 -0.000 0.000 0.220 89 D C 0.310 176.554 176.300 -0.093 0.000 1.213 89 D CA 1.057 54.973 54.000 -0.140 0.000 0.781 89 D CB -1.612 39.095 40.800 -0.155 0.000 0.506 89 D HN 1.060 nan 8.370 nan 0.000 0.222 90 T N -0.440 114.069 114.554 -0.074 0.000 1.090 90 T HA -0.134 4.216 4.350 -0.000 0.000 0.709 90 T C 0.458 175.133 174.700 -0.041 0.000 0.980 90 T CA 0.482 62.550 62.100 -0.053 0.000 3.755 90 T CB -0.268 68.564 68.868 -0.059 0.000 2.125 90 T HN 0.427 nan 8.240 nan 0.000 0.375 91 V N 5.028 124.931 119.914 -0.018 0.000 2.572 91 V HA 0.163 4.283 4.120 -0.000 0.000 0.291 91 V C 2.132 178.216 176.094 -0.016 0.000 1.039 91 V CA 0.547 62.847 62.300 -0.000 0.000 1.055 91 V CB 1.241 33.099 31.823 0.058 0.000 0.969 91 V HN 1.157 nan 8.190 nan 0.000 0.482 92 T N 3.001 117.536 114.554 -0.032 0.000 2.508 92 T HA -0.078 4.272 4.350 -0.000 0.000 0.249 92 T C 1.254 175.936 174.700 -0.030 0.000 1.173 92 T CA 1.856 63.934 62.100 -0.037 0.000 1.275 92 T CB -0.064 68.778 68.868 -0.043 0.000 0.883 92 T HN 1.136 nan 8.240 nan 0.000 0.394 93 V N -0.736 119.141 119.914 -0.061 0.000 5.733 93 V HA -0.007 4.113 4.120 -0.000 0.000 0.948 93 V C -0.478 175.576 176.094 -0.066 0.000 2.699 93 V CA 0.670 62.944 62.300 -0.042 0.000 4.703 93 V CB -1.163 30.694 31.823 0.057 0.000 0.623 93 V HN 0.492 nan 8.190 nan 0.000 0.676 94 E N 1.620 121.784 120.200 -0.060 0.000 2.528 94 E HA 0.307 4.657 4.350 -0.000 0.000 0.237 94 E C 1.224 177.761 176.600 -0.106 0.000 1.408 94 E CA 0.454 56.829 56.400 -0.041 0.000 1.571 94 E CB 0.023 29.709 29.700 -0.024 0.000 1.395 94 E HN 0.708 nan 8.360 nan 0.000 0.438 95 I N -0.614 119.801 120.570 -0.259 0.000 3.081 95 I HA 0.057 4.227 4.170 -0.000 0.000 0.274 95 I C 0.317 176.226 176.117 -0.346 0.000 1.178 95 I CA 0.309 61.368 61.300 -0.402 0.000 1.460 95 I CB -0.426 37.109 38.000 -0.775 0.000 1.137 95 I HN 0.035 nan 8.210 nan 0.000 0.443 96 F N 3.185 123.131 119.950 -0.007 0.000 2.404 96 F HA 0.387 4.914 4.527 -0.000 0.000 0.358 96 F C 0.799 176.595 175.800 -0.006 0.000 1.120 96 F CA -0.892 57.102 58.000 -0.011 0.000 1.144 96 F CB 0.324 39.317 39.000 -0.011 0.000 1.133 96 F HN -0.227 nan 8.300 nan 0.000 0.495 97 K N 4.743 125.245 120.400 0.170 0.000 2.234 97 K HA 0.289 4.609 4.320 -0.000 0.000 0.282 97 K C -2.484 174.167 176.600 0.085 0.000 1.039 97 K CA -1.746 54.597 56.287 0.095 0.000 0.928 97 K CB 0.645 33.181 32.500 0.061 0.000 1.039 97 K HN 0.219 nan 8.250 nan 0.000 0.470 98 P HA -0.070 nan 4.420 nan 0.000 0.254 98 P C 0.159 177.476 177.300 0.028 0.000 1.186 98 P CA 0.837 63.960 63.100 0.040 0.000 0.868 98 P CB 0.160 31.879 31.700 0.032 0.000 0.856 99 G N 1.906 110.717 108.800 0.019 0.000 2.215 99 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.187 99 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.187 99 G C -0.281 174.625 174.900 0.010 0.000 1.039 99 G CA -0.557 44.549 45.100 0.011 0.000 0.771 99 G HN 0.443 nan 8.290 nan 0.000 0.507 100 E N -0.101 120.103 120.200 0.007 0.000 2.235 100 E HA 0.638 4.988 4.350 -0.000 0.000 0.265 100 E C -0.190 176.386 176.600 -0.041 0.000 0.940 100 E CA -0.947 55.457 56.400 0.005 0.000 0.819 100 E CB 1.744 31.478 29.700 0.056 0.000 1.206 100 E HN 0.115 nan 8.360 nan 0.000 0.409 101 R N 1.391 121.868 120.500 -0.039 0.000 2.265 101 R HA 0.315 4.655 4.340 -0.000 0.000 0.328 101 R C -0.561 175.689 176.300 -0.082 0.000 0.969 101 R CA -0.473 55.590 56.100 -0.061 0.000 0.832 101 R CB 1.141 31.419 30.300 -0.037 0.000 1.139 101 R HN 0.327 nan 8.270 nan 0.000 0.457 102 V N -0.768 119.063 119.914 -0.139 0.000 2.919 102 V HA 0.522 4.642 4.120 -0.000 0.000 0.316 102 V C -0.637 175.387 176.094 -0.118 0.000 1.077 102 V CA -1.038 61.164 62.300 -0.163 0.000 0.977 102 V CB 2.436 34.051 31.823 -0.345 0.000 1.039 102 V HN 0.531 nan 8.190 nan 0.000 0.441 103 D N 2.461 122.809 120.400 -0.087 0.000 2.373 103 D HA 0.458 5.098 4.640 -0.000 0.000 0.227 103 D C -0.342 175.920 176.300 -0.063 0.000 1.091 103 D CA -0.027 53.937 54.000 -0.061 0.000 0.840 103 D CB 1.787 42.566 40.800 -0.034 0.000 1.060 103 D HN 0.487 nan 8.370 nan 0.000 0.502 104 V N 2.667 122.541 119.914 -0.067 0.000 2.465 104 V HA 0.291 4.411 4.120 -0.000 0.000 0.279 104 V C 0.733 176.803 176.094 -0.040 0.000 1.045 104 V CA -0.134 62.131 62.300 -0.059 0.000 0.938 104 V CB 1.519 33.301 31.823 -0.068 0.000 0.986 104 V HN 0.469 nan 8.190 nan 0.000 0.467 105 T N 3.195 117.731 114.554 -0.030 0.000 2.918 105 T HA 0.846 5.196 4.350 -0.000 0.000 0.286 105 T C 0.198 174.878 174.700 -0.033 0.000 1.026 105 T CA -0.268 61.816 62.100 -0.027 0.000 1.031 105 T CB 1.840 70.699 68.868 -0.015 0.000 1.046 105 T HN 1.137 nan 8.240 nan 0.000 0.479 106 G N 0.274 109.052 108.800 -0.038 0.000 2.489 106 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 106 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 106 G C -1.032 173.839 174.900 -0.048 0.000 1.487 106 G CA -0.745 44.328 45.100 -0.045 0.000 0.795 106 G HN 0.567 nan 8.290 nan 0.000 0.513 107 T N 2.189 116.713 114.554 -0.050 0.000 2.776 107 T HA 0.447 4.797 4.350 -0.000 0.000 0.292 107 T C 1.236 175.902 174.700 -0.056 0.000 0.921 107 T CA 0.341 62.410 62.100 -0.051 0.000 1.038 107 T CB 0.024 68.865 68.868 -0.046 0.000 0.910 107 T HN 1.070 nan 8.240 nan 0.000 0.536 108 S N 4.054 119.712 115.700 -0.069 0.000 2.563 108 S HA 0.091 4.561 4.470 -0.000 0.000 0.269 108 S C 0.262 174.818 174.600 -0.073 0.000 1.364 108 S CA -0.508 57.643 58.200 -0.082 0.000 1.010 108 S CB 0.366 63.491 63.200 -0.125 0.000 0.877 108 S HN 0.577 nan 8.310 nan 0.000 0.549 109 K N 0.662 121.022 120.400 -0.067 0.000 2.382 109 K HA 0.349 4.669 4.320 -0.000 0.000 0.275 109 K C 0.531 177.096 176.600 -0.059 0.000 1.009 109 K CA 0.298 56.557 56.287 -0.048 0.000 0.970 109 K CB 0.335 32.817 32.500 -0.030 0.000 0.934 109 K HN 0.771 nan 8.250 nan 0.000 0.479 110 G N 1.948 110.727 108.800 -0.035 0.000 2.347 110 G HA2 0.189 4.149 3.960 -0.000 0.000 0.314 110 G HA3 0.189 4.149 3.960 -0.000 0.000 0.314 110 G C 0.039 174.913 174.900 -0.042 0.000 1.126 110 G CA -0.573 44.503 45.100 -0.039 0.000 0.929 110 G HN 0.569 nan 8.290 nan 0.000 0.441 111 R N 2.103 122.590 120.500 -0.021 0.000 2.426 111 R HA 0.304 4.644 4.340 -0.000 0.000 0.263 111 R C 1.636 177.896 176.300 -0.067 0.000 0.961 111 R CA 0.583 56.686 56.100 0.005 0.000 1.086 111 R CB 0.209 30.575 30.300 0.111 0.000 1.186 111 R HN 0.913 nan 8.270 nan 0.000 0.537 112 G N 1.420 110.089 108.800 -0.219 0.000 2.633 112 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 112 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 112 G C -0.180 174.606 174.900 -0.190 0.000 1.310 112 G CA -0.356 44.559 45.100 -0.308 0.000 0.914 112 G HN 0.441 nan 8.290 nan 0.000 0.569 113 F N 2.138 121.960 119.950 -0.214 0.000 2.616 113 F HA 0.408 4.935 4.527 0.000 0.000 0.331 113 F C 1.156 176.885 175.800 -0.119 0.000 1.309 113 F CA -0.147 57.785 58.000 -0.114 0.000 1.068 113 F CB -0.656 38.316 39.000 -0.047 0.000 1.464 113 F HN 0.768 nan 8.300 nan 0.000 0.667 114 A N 4.636 127.574 122.820 0.197 0.000 2.301 114 A HA 0.602 4.922 4.320 -0.000 0.000 0.312 114 A C 0.351 177.927 177.584 -0.013 0.000 1.182 114 A CA -0.084 51.936 52.037 -0.028 0.000 0.826 114 A CB 0.732 19.611 19.000 -0.202 0.000 1.134 114 A HN 0.769 nan 8.150 nan 0.000 0.501 115 G N 0.199 108.934 108.800 -0.108 0.000 2.572 115 G HA2 0.458 4.418 3.960 -0.000 0.000 0.261 115 G HA3 0.458 4.418 3.960 -0.000 0.000 0.261 115 G C 0.376 175.203 174.900 -0.121 0.000 1.197 115 G CA 0.001 45.049 45.100 -0.086 0.000 0.870 115 G HN 1.336 nan 8.290 nan 0.000 0.548 116 V N 2.781 122.652 119.914 -0.072 0.000 3.388 116 V HA 0.138 4.258 4.120 -0.000 0.000 0.301 116 V C 1.430 177.494 176.094 -0.050 0.000 1.160 116 V CA 1.782 64.020 62.300 -0.103 0.000 1.277 116 V CB 0.644 32.388 31.823 -0.132 0.000 1.018 116 V HN 1.267 nan 8.190 nan 0.000 0.504 117 M N 1.063 120.663 119.600 -0.000 0.000 3.037 117 M HA -0.164 4.316 4.480 -0.000 0.000 0.220 117 M C 0.511 176.778 176.300 -0.054 0.000 0.559 117 M CA 1.741 57.085 55.300 0.073 0.000 0.838 117 M CB -1.133 31.526 32.600 0.098 0.000 2.985 117 M HN 0.828 nan 8.290 nan 0.000 0.320 118 K N -1.010 119.271 120.400 -0.198 0.000 3.130 118 K HA 0.261 4.581 4.320 -0.000 0.000 0.201 118 K C 1.197 177.398 176.600 -0.665 0.000 1.858 118 K CA 0.175 56.252 56.287 -0.350 0.000 1.442 118 K CB -0.209 32.072 32.500 -0.366 0.000 2.171 118 K HN 0.318 nan 8.250 nan 0.000 0.617 119 R N -0.194 119.848 120.500 -0.762 0.000 2.115 119 R HA -0.033 4.307 4.340 -0.000 0.000 0.230 119 R C 0.403 176.072 176.300 -1.052 0.000 1.111 119 R CA 1.302 56.738 56.100 -1.106 0.000 0.976 119 R CB 0.130 29.892 30.300 -0.897 0.000 0.870 119 R HN 0.247 nan 8.270 nan 0.000 0.445 120 W N -0.290 120.863 121.300 -0.245 0.000 1.948 120 W HA 0.262 4.922 4.660 -0.000 0.000 0.300 120 W C -0.069 176.439 176.519 -0.017 0.000 0.890 120 W CA -0.870 56.362 57.345 -0.188 0.000 1.799 120 W CB 0.115 29.262 29.460 -0.521 0.000 1.073 120 W HN 0.050 nan 8.180 nan 0.000 0.499 121 N N 0.805 119.588 118.700 0.138 0.000 2.685 121 N HA -0.263 4.477 4.740 -0.000 0.000 0.251 121 N C 0.189 175.878 175.510 0.298 0.000 1.020 121 N CA 0.803 53.950 53.050 0.161 0.000 0.762 121 N CB -1.188 37.381 38.487 0.137 0.000 0.958 121 N HN 0.026 nan 8.380 nan 0.000 0.539 122 F N -0.061 119.966 119.950 0.129 0.000 2.472 122 F HA 0.124 4.651 4.527 -0.000 0.000 0.285 122 F C 1.909 177.750 175.800 0.069 0.000 1.249 122 F CA 0.395 58.461 58.000 0.110 0.000 1.314 122 F CB -0.381 38.694 39.000 0.125 0.000 1.341 122 F HN 0.137 nan 8.300 nan 0.000 0.517 123 A N -0.064 122.827 122.820 0.119 0.000 1.909 123 A HA 0.495 4.815 4.320 -0.000 0.000 0.210 123 A C 1.298 178.923 177.584 0.070 0.000 1.273 123 A CA 1.169 53.225 52.037 0.031 0.000 0.654 123 A CB -0.993 17.959 19.000 -0.080 0.000 0.945 123 A HN 1.490 nan 8.150 nan 0.000 0.471 124 G N -1.826 107.019 108.800 0.075 0.000 2.496 124 G HA2 0.314 4.274 3.960 -0.000 0.000 0.243 124 G HA3 0.314 4.274 3.960 -0.000 0.000 0.243 124 G C 0.471 175.412 174.900 0.068 0.000 1.176 124 G CA -0.109 45.060 45.100 0.115 0.000 0.940 124 G HN 1.678 nan 8.290 nan 0.000 0.573 125 G N -0.412 108.439 108.800 0.085 0.000 2.788 125 G HA2 0.788 4.748 3.960 -0.000 0.000 0.293 125 G HA3 0.788 4.748 3.960 -0.000 0.000 0.293 125 G C -3.125 171.832 174.900 0.095 0.000 1.305 125 G CA -0.570 44.569 45.100 0.064 0.000 1.005 125 G HN 0.666 nan 8.290 nan 0.000 0.496 126 P HA 0.332 nan 4.420 nan 0.000 0.292 126 P C -0.419 177.008 177.300 0.212 0.000 1.326 126 P CA -0.430 62.731 63.100 0.102 0.000 0.787 126 P CB 1.678 33.419 31.700 0.069 0.000 0.903 127 D N 0.461 120.923 120.400 0.104 0.000 2.280 127 D HA -0.106 4.534 4.640 -0.000 0.000 0.206 127 D C 0.541 176.911 176.300 0.116 0.000 0.988 127 D CA 1.540 55.541 54.000 0.002 0.000 0.886 127 D CB 0.069 40.823 40.800 -0.077 0.000 0.914 127 D HN 0.414 nan 8.370 nan 0.000 0.473 128 S N -2.916 112.854 115.700 0.117 0.000 2.552 128 S HA 0.561 5.030 4.470 -0.000 0.000 0.272 128 S C -0.245 174.435 174.600 0.133 0.000 1.150 128 S CA -0.619 57.661 58.200 0.134 0.000 0.849 128 S CB 1.662 64.883 63.200 0.036 0.000 1.113 128 S HN 0.340 nan 8.310 nan 0.000 0.458 129 H N 0.456 119.573 119.070 0.077 0.000 4.639 129 H HA -0.147 4.409 4.556 -0.000 0.000 0.087 129 H C 1.225 176.571 175.328 0.030 0.000 0.629 129 H CA 0.441 56.513 56.048 0.040 0.000 0.898 129 H CB -1.516 28.265 29.762 0.032 0.000 0.405 129 H HN 0.902 nan 8.280 nan 0.000 0.814 130 G N 1.292 110.202 108.800 0.183 0.000 2.792 130 G HA2 0.425 4.385 3.960 -0.000 0.000 0.147 130 G HA3 0.425 4.385 3.960 -0.000 0.000 0.147 130 G C 0.637 175.568 174.900 0.051 0.000 1.838 130 G CA 0.788 45.935 45.100 0.077 0.000 0.980 130 G HN 0.594 nan 8.290 nan 0.000 0.436 131 A N -2.695 120.130 122.820 0.007 0.000 2.621 131 A HA 0.604 4.924 4.320 -0.000 0.000 0.267 131 A C 0.860 178.451 177.584 0.012 0.000 1.506 131 A CA 0.322 52.353 52.037 -0.011 0.000 0.873 131 A CB 0.416 19.376 19.000 -0.067 0.000 1.577 131 A HN 0.730 nan 8.150 nan 0.000 0.536 132 H N -2.137 116.809 119.070 -0.206 0.000 3.771 132 H HA 0.264 4.820 4.556 -0.000 0.000 0.260 132 H C 0.004 175.090 175.328 -0.403 0.000 1.158 132 H CA 0.063 55.950 56.048 -0.269 0.000 1.170 132 H CB 0.501 30.280 29.762 0.030 0.000 1.539 132 H HN 0.564 nan 8.280 nan 0.000 0.634 133 K N 2.032 122.271 120.400 -0.270 0.000 2.811 133 K HA 0.187 4.507 4.320 -0.000 0.000 0.217 133 K C -0.072 176.236 176.600 -0.486 0.000 1.115 133 K CA -0.012 56.109 56.287 -0.277 0.000 1.179 133 K CB 0.379 32.796 32.500 -0.138 0.000 0.994 133 K HN 0.262 nan 8.250 nan 0.000 0.464 134 I N -2.439 117.776 120.570 -0.592 0.000 2.841 134 I HA 0.101 4.271 4.170 -0.000 0.000 0.324 134 I C 0.238 176.143 176.117 -0.353 0.000 1.483 134 I CA -0.329 60.615 61.300 -0.594 0.000 0.835 134 I CB -0.969 36.805 38.000 -0.377 0.000 1.771 134 I HN 0.120 nan 8.210 nan 0.000 0.590 135 H N 2.405 121.399 119.070 -0.127 0.000 2.436 135 H HA 0.223 4.779 4.556 -0.000 0.000 0.294 135 H C 0.649 175.999 175.328 0.037 0.000 1.048 135 H CA 1.004 57.023 56.048 -0.048 0.000 1.353 135 H CB 0.638 30.349 29.762 -0.086 0.000 1.414 135 H HN 0.464 nan 8.280 nan 0.000 0.536 136 R N 0.467 121.114 120.500 0.245 0.000 2.727 136 R HA 0.218 4.558 4.340 -0.000 0.000 0.410 136 R C -0.324 176.170 176.300 0.324 0.000 1.101 136 R CA -0.111 56.136 56.100 0.245 0.000 1.045 136 R CB 0.666 31.066 30.300 0.166 0.000 1.380 136 R HN 0.347 nan 8.270 nan 0.000 0.587 137 H N 0.645 119.759 119.070 0.072 0.000 2.517 137 H HA 0.171 4.727 4.556 -0.000 0.000 0.346 137 H C -1.271 174.149 175.328 0.154 0.000 1.222 137 H CA -2.293 53.807 56.048 0.087 0.000 1.314 137 H CB 1.550 31.338 29.762 0.043 0.000 1.609 137 H HN -0.070 nan 8.280 nan 0.000 0.571 138 P HA -0.127 nan 4.420 nan 0.000 0.226 138 P C 1.004 178.433 177.300 0.215 0.000 1.146 138 P CA 1.573 64.882 63.100 0.349 0.000 0.773 138 P CB 0.537 32.398 31.700 0.267 0.000 0.772 139 G N -0.245 108.644 108.800 0.148 0.000 3.594 139 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.285 139 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.285 139 G C 0.151 175.083 174.900 0.055 0.000 1.551 139 G CA 0.325 45.461 45.100 0.060 0.000 1.061 139 G HN 0.732 nan 8.290 nan 0.000 0.624 140 S N -0.438 115.285 115.700 0.039 0.000 2.811 140 S HA 0.808 5.278 4.470 -0.000 0.000 0.311 140 S C 0.978 175.599 174.600 0.036 0.000 1.152 140 S CA 0.177 58.394 58.200 0.028 0.000 0.864 140 S CB 1.503 64.706 63.200 0.005 0.000 1.226 140 S HN 1.430 nan 8.310 nan 0.000 0.541 141 I N -1.499 119.072 120.570 0.003 0.000 3.557 141 I HA 0.470 4.640 4.170 -0.000 0.000 0.259 141 I C 1.071 177.123 176.117 -0.108 0.000 1.108 141 I CA 0.160 61.444 61.300 -0.027 0.000 1.536 141 I CB -0.806 37.174 38.000 -0.033 0.000 1.727 141 I HN 0.669 nan 8.210 nan 0.000 0.408 142 G N 1.128 109.850 108.800 -0.129 0.000 2.940 142 G HA2 0.577 4.537 3.960 -0.000 0.000 0.164 142 G HA3 0.577 4.537 3.960 -0.000 0.000 0.164 142 G C -0.764 174.082 174.900 -0.089 0.000 1.326 142 G CA -0.401 44.586 45.100 -0.190 0.000 1.020 142 G HN 0.561 nan 8.290 nan 0.000 0.586 143 N N -1.762 116.895 118.700 -0.072 0.000 3.379 143 N HA 0.430 5.170 4.740 -0.000 0.000 0.350 143 N C 0.284 175.780 175.510 -0.024 0.000 1.553 143 N CA -1.056 51.978 53.050 -0.028 0.000 0.712 143 N CB 1.111 39.596 38.487 -0.003 0.000 1.880 143 N HN 0.140 nan 8.380 nan 0.000 0.648 144 R N 0.929 121.423 120.500 -0.011 0.000 2.244 144 R HA 0.173 4.513 4.340 -0.000 0.000 0.111 144 R C 1.371 177.666 176.300 -0.010 0.000 0.601 144 R CA -0.156 55.938 56.100 -0.009 0.000 1.800 144 R CB -0.541 29.757 30.300 -0.004 0.000 0.620 144 R HN 0.446 nan 8.270 nan 0.000 0.671 145 K N 0.855 121.252 120.400 -0.005 0.000 2.001 145 K HA -0.127 4.193 4.320 -0.000 0.000 0.223 145 K C 0.920 177.519 176.600 -0.002 0.000 1.055 145 K CA 2.037 58.322 56.287 -0.003 0.000 0.965 145 K CB -0.992 31.508 32.500 -0.000 0.000 0.730 145 K HN 0.778 nan 8.250 nan 0.000 0.449 146 T N -0.086 114.471 114.554 0.004 0.000 2.767 146 T HA 0.285 4.635 4.350 -0.000 0.000 0.288 146 T C -1.386 173.323 174.700 0.016 0.000 0.963 146 T CA -1.636 60.471 62.100 0.011 0.000 1.019 146 T CB 1.881 70.758 68.868 0.016 0.000 0.923 146 T HN 0.005 nan 8.240 nan 0.000 0.468 147 P HA 0.093 nan 4.420 nan 0.000 0.217 147 P C 1.123 178.420 177.300 -0.004 0.000 1.151 147 P CA 1.340 64.451 63.100 0.019 0.000 0.828 147 P CB -0.461 31.262 31.700 0.038 0.000 0.788 148 G N 1.211 109.996 108.800 -0.024 0.000 2.204 148 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 148 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 148 G C 0.186 175.065 174.900 -0.035 0.000 1.062 148 G CA 0.332 45.416 45.100 -0.026 0.000 0.798 148 G HN 0.766 nan 8.290 nan 0.000 0.496 149 R N -3.299 117.162 120.500 -0.065 0.000 4.167 149 R HA 0.696 5.036 4.340 -0.000 0.000 0.251 149 R C -1.732 174.479 176.300 -0.148 0.000 0.942 149 R CA -0.378 55.677 56.100 -0.074 0.000 0.731 149 R CB 0.661 30.937 30.300 -0.040 0.000 1.870 149 R HN 0.639 nan 8.270 nan 0.000 0.379 150 V N 1.235 121.062 119.914 -0.144 0.000 2.777 150 V HA 0.367 4.487 4.120 -0.000 0.000 0.306 150 V C -1.369 174.643 176.094 -0.138 0.000 1.112 150 V CA -0.942 61.213 62.300 -0.243 0.000 0.917 150 V CB 1.728 33.465 31.823 -0.144 0.000 1.018 150 V HN 0.532 nan 8.190 nan 0.000 0.426 151 Y N 2.724 123.023 120.300 -0.003 0.000 2.802 151 Y HA -0.035 4.515 4.550 -0.000 0.000 0.333 151 Y C 1.547 177.443 175.900 -0.008 0.000 1.244 151 Y CA 0.086 58.181 58.100 -0.008 0.000 1.558 151 Y CB -0.059 38.391 38.460 -0.015 0.000 1.233 151 Y HN 0.726 nan 8.280 nan 0.000 0.547 152 K N 2.249 122.731 120.400 0.137 0.000 2.286 152 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 152 K C 1.854 178.495 176.600 0.070 0.000 1.045 152 K CA 1.404 57.736 56.287 0.074 0.000 0.935 152 K CB -0.274 32.258 32.500 0.053 0.000 0.737 152 K HN 0.990 nan 8.250 nan 0.000 0.460 153 G N 0.253 109.106 108.800 0.088 0.000 2.985 153 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.209 153 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.209 153 G C -0.096 174.819 174.900 0.025 0.000 1.165 153 G CA -0.425 44.703 45.100 0.047 0.000 0.776 153 G HN 0.130 nan 8.290 nan 0.000 0.541 154 K N 1.901 122.341 120.400 0.068 0.000 2.473 154 K HA 0.021 4.341 4.320 -0.000 0.000 0.277 154 K C 0.428 176.989 176.600 -0.065 0.000 1.052 154 K CA 0.273 56.576 56.287 0.026 0.000 1.114 154 K CB 0.082 32.607 32.500 0.041 0.000 0.869 154 K HN 0.117 nan 8.250 nan 0.000 0.481 155 K N 4.657 124.898 120.400 -0.265 0.000 2.401 155 K HA 0.182 4.502 4.320 -0.000 0.000 0.278 155 K C -0.186 176.298 176.600 -0.194 0.000 1.018 155 K CA 0.510 56.472 56.287 -0.542 0.000 0.981 155 K CB 0.563 31.986 32.500 -1.795 0.000 0.933 155 K HN 0.531 nan 8.250 nan 0.000 0.477 156 M N 1.330 121.063 119.600 0.223 0.000 2.471 156 M HA 0.248 4.728 4.480 -0.000 0.000 0.284 156 M C -0.910 175.564 176.300 0.290 0.000 1.203 156 M CA -0.953 54.467 55.300 0.200 0.000 0.915 156 M CB 2.038 34.712 32.600 0.123 0.000 1.734 156 M HN 0.682 nan 8.290 nan 0.000 0.485 157 A N 1.333 124.272 122.820 0.199 0.000 2.616 157 A HA 0.463 4.783 4.320 -0.000 0.000 0.234 157 A C 0.598 178.369 177.584 0.312 0.000 1.024 157 A CA 1.351 53.517 52.037 0.214 0.000 0.758 157 A CB -0.521 18.590 19.000 0.184 0.000 0.939 157 A HN 1.127 nan 8.150 nan 0.000 0.510 158 G N 0.356 109.320 108.800 0.273 0.000 2.435 158 G HA2 0.411 4.371 3.960 -0.000 0.000 0.296 158 G HA3 0.411 4.371 3.960 -0.000 0.000 0.296 158 G C -0.823 173.989 174.900 -0.146 0.000 1.240 158 G CA -0.239 44.733 45.100 -0.213 0.000 0.872 158 G HN 1.096 nan 8.290 nan 0.000 0.480 159 H N -0.473 118.406 119.070 -0.317 0.000 2.707 159 H HA 0.492 5.048 4.556 0.000 0.000 0.359 159 H C -1.567 173.769 175.328 0.013 0.000 1.113 159 H CA 0.486 56.461 56.048 -0.122 0.000 1.422 159 H CB 1.128 30.796 29.762 -0.157 0.000 1.443 159 H HN 0.529 nan 8.280 nan 0.000 0.591 160 Y N 4.070 124.216 120.300 -0.257 0.000 2.278 160 Y HA 0.418 4.968 4.550 -0.000 0.000 0.328 160 Y C -0.708 175.100 175.900 -0.153 0.000 1.166 160 Y CA 0.410 58.423 58.100 -0.144 0.000 1.211 160 Y CB 0.416 38.742 38.460 -0.222 0.000 1.167 160 Y HN 0.924 nan 8.280 nan 0.000 0.434 161 G N 2.319 110.985 108.800 -0.224 0.000 2.512 161 G HA2 0.446 4.406 3.960 -0.000 0.000 0.181 161 G HA3 0.446 4.406 3.960 -0.000 0.000 0.181 161 G C -0.765 174.078 174.900 -0.095 0.000 1.173 161 G CA -0.218 44.760 45.100 -0.203 0.000 0.988 161 G HN 1.261 nan 8.290 nan 0.000 0.485 162 A N 0.709 123.513 122.820 -0.026 0.000 2.279 162 A HA 0.368 4.688 4.320 -0.000 0.000 0.316 162 A C 0.590 178.148 177.584 -0.044 0.000 0.864 162 A CA 2.339 54.362 52.037 -0.023 0.000 1.333 162 A CB -1.402 17.607 19.000 0.015 0.000 0.677 162 A HN 1.674 nan 8.150 nan 0.000 0.316 163 E N 0.988 121.146 120.200 -0.070 0.000 2.403 163 E HA 0.369 4.719 4.350 -0.000 0.000 0.280 163 E C -0.479 176.083 176.600 -0.064 0.000 1.101 163 E CA -1.156 55.202 56.400 -0.071 0.000 0.856 163 E CB 0.574 30.223 29.700 -0.085 0.000 1.303 163 E HN 0.504 nan 8.360 nan 0.000 0.441 164 R N 1.405 121.874 120.500 -0.052 0.000 2.637 164 R HA 0.124 4.464 4.340 -0.000 0.000 0.331 164 R C -0.886 175.387 176.300 -0.044 0.000 1.166 164 R CA 0.174 56.249 56.100 -0.042 0.000 0.993 164 R CB -0.254 30.027 30.300 -0.031 0.000 1.012 164 R HN 0.309 nan 8.270 nan 0.000 0.461 165 V N 4.337 124.221 119.914 -0.050 0.000 2.347 165 V HA 0.244 4.364 4.120 -0.000 0.000 0.280 165 V C 0.187 176.257 176.094 -0.039 0.000 1.021 165 V CA -0.611 61.658 62.300 -0.051 0.000 0.847 165 V CB 1.628 33.411 31.823 -0.066 0.000 0.990 165 V HN 0.762 nan 8.190 nan 0.000 0.444 166 T N 2.452 116.987 114.554 -0.031 0.000 2.829 166 T HA 0.759 5.109 4.350 -0.000 0.000 0.280 166 T C -0.399 174.286 174.700 -0.026 0.000 0.999 166 T CA -0.634 61.450 62.100 -0.027 0.000 0.983 166 T CB 1.985 70.842 68.868 -0.019 0.000 0.968 166 T HN 0.422 nan 8.240 nan 0.000 0.446 167 V N 3.161 123.057 119.914 -0.030 0.000 3.302 167 V HA 0.885 5.005 4.120 -0.000 0.000 0.304 167 V C -0.852 175.223 176.094 -0.031 0.000 1.209 167 V CA -1.152 61.131 62.300 -0.030 0.000 1.032 167 V CB 1.982 33.784 31.823 -0.035 0.000 1.219 167 V HN 1.094 nan 8.190 nan 0.000 0.469 168 M N 0.096 119.677 119.600 -0.032 0.000 3.331 168 M HA 0.439 4.919 4.480 -0.000 0.000 0.281 168 M C -0.098 176.178 176.300 -0.039 0.000 1.338 168 M CA -0.619 54.660 55.300 -0.035 0.000 0.827 168 M CB 1.675 34.261 32.600 -0.024 0.000 1.674 168 M HN 0.622 nan 8.290 nan 0.000 0.477 169 N N 0.587 119.264 118.700 -0.039 0.000 2.685 169 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 169 N C -1.507 173.974 175.510 -0.048 0.000 1.020 169 N CA 0.502 53.529 53.050 -0.039 0.000 0.762 169 N CB -1.405 37.067 38.487 -0.025 0.000 0.958 169 N HN 0.280 nan 8.380 nan 0.000 0.539 170 L N 0.686 121.870 121.223 -0.065 0.000 2.360 170 L HA 0.124 4.464 4.340 -0.000 0.000 0.276 170 L C 1.003 177.825 176.870 -0.080 0.000 1.121 170 L CA 0.264 55.062 54.840 -0.070 0.000 0.845 170 L CB 0.588 42.598 42.059 -0.082 0.000 1.143 170 L HN 0.138 nan 8.230 nan 0.000 0.452 171 E N 2.547 122.711 120.200 -0.059 0.000 2.341 171 E HA 0.049 4.399 4.350 -0.000 0.000 0.256 171 E C -0.663 175.897 176.600 -0.067 0.000 1.125 171 E CA -0.291 56.078 56.400 -0.053 0.000 0.939 171 E CB 0.578 30.259 29.700 -0.033 0.000 0.991 171 E HN 0.306 nan 8.360 nan 0.000 0.458 172 V N 5.576 125.440 119.914 -0.083 0.000 2.450 172 V HA -0.007 4.113 4.120 -0.000 0.000 0.281 172 V C 0.575 176.646 176.094 -0.039 0.000 1.019 172 V CA 0.072 62.317 62.300 -0.092 0.000 1.062 172 V CB 0.346 32.104 31.823 -0.109 0.000 0.979 172 V HN 0.342 nan 8.190 nan 0.000 0.477 173 V N 3.064 122.957 119.914 -0.034 0.000 3.234 173 V HA 0.410 4.530 4.120 -0.000 0.000 0.317 173 V C 0.264 176.357 176.094 -0.002 0.000 1.147 173 V CA -1.080 61.211 62.300 -0.014 0.000 1.037 173 V CB 1.562 33.373 31.823 -0.021 0.000 1.148 173 V HN 0.836 nan 8.190 nan 0.000 0.455 174 D N 1.098 121.501 120.400 0.005 0.000 6.956 174 D HA -0.158 4.482 4.640 -0.000 0.000 0.144 174 D C -0.619 175.693 176.300 0.020 0.000 1.168 174 D CA 0.951 54.958 54.000 0.013 0.000 0.780 174 D CB -0.009 40.795 40.800 0.007 0.000 1.512 174 D HN 0.528 nan 8.370 nan 0.000 0.872 175 V N 6.036 125.971 119.914 0.035 0.000 2.448 175 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 175 V C -0.021 176.098 176.094 0.043 0.000 1.025 175 V CA -0.854 61.477 62.300 0.051 0.000 0.859 175 V CB 1.446 33.321 31.823 0.088 0.000 0.988 175 V HN 0.435 nan 8.190 nan 0.000 0.431 176 I N 10.000 130.593 120.570 0.039 0.000 2.328 176 I HA 0.403 4.573 4.170 -0.000 0.000 0.287 176 I C -1.376 174.758 176.117 0.029 0.000 1.012 176 I CA -1.772 59.545 61.300 0.029 0.000 1.195 176 I CB 2.207 40.221 38.000 0.023 0.000 1.350 176 I HN 0.543 nan 8.210 nan 0.000 0.464 177 P HA -0.080 nan 4.420 nan 0.000 0.217 177 P C 1.061 178.366 177.300 0.009 0.000 1.154 177 P CA 1.111 64.220 63.100 0.015 0.000 0.841 177 P CB 0.537 32.243 31.700 0.010 0.000 0.788 178 E N 0.322 120.527 120.200 0.008 0.000 2.113 178 E HA -0.230 4.120 4.350 -0.000 0.000 0.210 178 E C 2.003 178.605 176.600 0.005 0.000 1.040 178 E CA 1.810 58.214 56.400 0.005 0.000 0.847 178 E CB -0.636 29.068 29.700 0.007 0.000 0.755 178 E HN 0.235 nan 8.360 nan 0.000 0.459 179 E N -1.008 119.198 120.200 0.009 0.000 2.431 179 E HA 0.081 4.431 4.350 -0.000 0.000 0.200 179 E C -0.519 176.089 176.600 0.012 0.000 0.995 179 E CA 0.136 56.542 56.400 0.010 0.000 0.915 179 E CB 0.462 30.169 29.700 0.013 0.000 0.930 179 E HN 0.136 nan 8.360 nan 0.000 0.496 180 N N 0.413 119.123 118.700 0.017 0.000 2.917 180 N HA -0.125 4.615 4.740 -0.000 0.000 0.252 180 N C -0.637 174.900 175.510 0.045 0.000 1.097 180 N CA 0.320 53.384 53.050 0.024 0.000 0.669 180 N CB -1.251 37.238 38.487 0.003 0.000 0.957 180 N HN 0.054 nan 8.380 nan 0.000 0.566 181 L N 0.018 121.271 121.223 0.050 0.000 2.644 181 L HA 0.711 5.051 4.340 -0.000 0.000 0.213 181 L C 0.615 177.528 176.870 0.071 0.000 1.622 181 L CA -0.158 54.715 54.840 0.056 0.000 2.969 181 L CB -1.160 40.922 42.059 0.038 0.000 2.760 181 L HN 0.342 nan 8.230 nan 0.000 0.871 182 L N 0.366 121.620 121.223 0.052 0.000 5.710 182 L HA 0.153 4.493 4.340 -0.000 0.000 0.234 182 L C -2.076 174.800 176.870 0.009 0.000 1.226 182 L CA -0.076 54.793 54.840 0.048 0.000 0.687 182 L CB -0.506 41.598 42.059 0.075 0.000 1.408 182 L HN 0.136 nan 8.230 nan 0.000 0.165 183 L N 5.487 126.707 121.223 -0.005 0.000 2.325 183 L HA 0.959 5.299 4.340 -0.000 0.000 0.278 183 L C -0.038 176.805 176.870 -0.046 0.000 1.023 183 L CA -0.532 54.293 54.840 -0.024 0.000 0.811 183 L CB 1.858 43.904 42.059 -0.021 0.000 1.249 183 L HN 0.508 nan 8.230 nan 0.000 0.431 184 V N -0.084 119.798 119.914 -0.053 0.000 3.181 184 V HA 0.498 4.618 4.120 -0.000 0.000 0.308 184 V C 0.298 176.359 176.094 -0.055 0.000 1.214 184 V CA -1.255 61.006 62.300 -0.064 0.000 1.053 184 V CB 1.807 33.580 31.823 -0.084 0.000 1.069 184 V HN 0.447 nan 8.190 nan 0.000 0.441 185 K N 1.752 122.119 120.400 -0.053 0.000 3.296 185 K HA 0.073 4.393 4.320 -0.000 0.000 0.275 185 K C 1.645 178.220 176.600 -0.042 0.000 0.901 185 K CA 0.853 57.114 56.287 -0.045 0.000 1.049 185 K CB -1.013 31.463 32.500 -0.039 0.000 1.134 185 K HN 1.314 nan 8.250 nan 0.000 0.318 186 G N 1.012 109.786 108.800 -0.043 0.000 2.375 186 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.266 186 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.266 186 G C 0.880 175.759 174.900 -0.034 0.000 1.020 186 G CA 1.103 46.179 45.100 -0.039 0.000 0.664 186 G HN 0.557 nan 8.290 nan 0.000 0.574 187 A N -0.264 122.535 122.820 -0.034 0.000 2.281 187 A HA 0.535 4.855 4.320 -0.000 0.000 0.231 187 A C 1.046 178.609 177.584 -0.034 0.000 1.317 187 A CA 0.735 52.754 52.037 -0.030 0.000 0.959 187 A CB -0.101 18.883 19.000 -0.027 0.000 0.900 187 A HN 1.339 nan 8.150 nan 0.000 0.497 188 V N 1.811 121.702 119.914 -0.037 0.000 2.508 188 V HA 0.226 4.346 4.120 -0.000 0.000 0.281 188 V C -1.177 174.895 176.094 -0.037 0.000 1.041 188 V CA -1.815 60.461 62.300 -0.040 0.000 1.016 188 V CB 1.061 32.859 31.823 -0.042 0.000 0.984 188 V HN 0.489 nan 8.190 nan 0.000 0.478 189 P HA 0.307 nan 4.420 nan 0.000 0.338 189 P C 0.571 177.846 177.300 -0.042 0.000 1.428 189 P CA 1.009 64.085 63.100 -0.041 0.000 0.867 189 P CB -0.198 31.474 31.700 -0.045 0.000 2.125 190 G N -0.270 108.502 108.800 -0.047 0.000 2.907 190 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.242 190 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.242 190 G C -2.310 172.566 174.900 -0.040 0.000 1.448 190 G CA -0.019 45.053 45.100 -0.046 0.000 0.911 190 G HN 0.574 nan 8.290 nan 0.000 0.553 191 P HA 0.148 nan 4.420 nan 0.000 0.320 191 P C -0.028 177.255 177.300 -0.028 0.000 1.402 191 P CA -0.014 63.068 63.100 -0.030 0.000 0.873 191 P CB 0.815 32.498 31.700 -0.028 0.000 2.179 192 N N -1.015 117.671 118.700 -0.024 0.000 2.804 192 N HA 0.436 5.176 4.740 -0.000 0.000 0.251 192 N C -0.733 174.764 175.510 -0.021 0.000 1.250 192 N CA -0.212 52.825 53.050 -0.021 0.000 0.820 192 N CB 0.040 38.518 38.487 -0.015 0.000 1.156 192 N HN 0.689 nan 8.380 nan 0.000 0.512 193 G N 1.147 109.929 108.800 -0.031 0.000 2.756 193 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.151 193 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.151 193 G C -0.163 174.701 174.900 -0.061 0.000 1.071 193 G CA -0.431 44.646 45.100 -0.037 0.000 0.881 193 G HN 0.664 nan 8.290 nan 0.000 0.517 194 G N -0.864 107.888 108.800 -0.079 0.000 3.015 194 G HA2 0.815 4.775 3.960 -0.000 0.000 0.281 194 G HA3 0.815 4.775 3.960 -0.000 0.000 0.281 194 G C 0.010 174.827 174.900 -0.138 0.000 1.386 194 G CA -0.544 44.498 45.100 -0.096 0.000 0.959 194 G HN 1.481 nan 8.290 nan 0.000 0.522 195 L N 0.325 121.470 121.223 -0.129 0.000 2.628 195 L HA 0.407 4.747 4.340 -0.000 0.000 0.274 195 L C -0.617 176.186 176.870 -0.112 0.000 1.209 195 L CA 0.413 55.170 54.840 -0.140 0.000 0.930 195 L CB 0.249 42.255 42.059 -0.089 0.000 1.183 195 L HN 0.179 nan 8.230 nan 0.000 0.492 196 V N 7.550 127.390 119.914 -0.123 0.000 2.555 196 V HA 0.291 4.411 4.120 -0.000 0.000 0.283 196 V C -0.106 175.971 176.094 -0.028 0.000 1.020 196 V CA -0.459 61.799 62.300 -0.070 0.000 0.883 196 V CB 1.008 32.791 31.823 -0.066 0.000 1.030 196 V HN 0.807 nan 8.190 nan 0.000 0.448 197 I N 2.583 123.150 120.570 -0.005 0.000 2.331 197 I HA 0.809 4.979 4.170 -0.000 0.000 0.292 197 I C -0.730 175.409 176.117 0.036 0.000 0.998 197 I CA -0.495 60.827 61.300 0.037 0.000 1.267 197 I CB 1.750 39.779 38.000 0.047 0.000 1.386 197 I HN 0.237 nan 8.210 nan 0.000 0.476 198 V N 7.295 127.254 119.914 0.075 0.000 2.435 198 V HA 0.529 4.649 4.120 -0.000 0.000 0.290 198 V C 0.443 176.603 176.094 0.110 0.000 1.030 198 V CA -0.420 61.906 62.300 0.043 0.000 0.881 198 V CB 1.511 33.334 31.823 0.000 0.000 0.983 198 V HN 0.902 nan 8.190 nan 0.000 0.445 199 R N 2.447 122.964 120.500 0.029 0.000 2.495 199 R HA 0.645 4.985 4.340 -0.000 0.000 0.109 199 R C -0.787 175.537 176.300 0.040 0.000 1.362 199 R CA -0.605 55.528 56.100 0.055 0.000 1.165 199 R CB 0.496 30.804 30.300 0.013 0.000 1.003 199 R HN 0.729 nan 8.270 nan 0.000 0.412 200 E N 0.918 121.119 120.200 0.001 0.000 2.506 200 E HA 0.116 4.466 4.350 -0.000 0.000 0.308 200 E C -1.296 175.294 176.600 -0.016 0.000 0.931 200 E CA -0.440 55.957 56.400 -0.006 0.000 0.800 200 E CB 0.734 30.462 29.700 0.045 0.000 1.292 200 E HN 0.276 nan 8.360 nan 0.000 0.401 201 T N 2.682 117.219 114.554 -0.027 0.000 2.898 201 T HA -0.019 4.331 4.350 -0.000 0.000 0.331 201 T C 0.053 174.748 174.700 -0.008 0.000 1.085 201 T CA 0.386 62.474 62.100 -0.019 0.000 1.129 201 T CB 0.103 68.959 68.868 -0.021 0.000 1.054 201 T HN 0.242 nan 8.240 nan 0.000 0.540 202 K N 2.223 122.620 120.400 -0.005 0.000 2.319 202 K HA 0.238 4.558 4.320 -0.000 0.000 0.237 202 K C 0.647 177.247 176.600 0.000 0.000 1.113 202 K CA -0.319 55.968 56.287 0.000 0.000 1.072 202 K CB 0.570 33.072 32.500 0.003 0.000 1.734 202 K HN 0.484 nan 8.250 nan 0.000 0.429 203 K N -0.404 119.996 120.400 -0.000 0.000 2.402 203 K HA 0.377 4.697 4.320 -0.000 0.000 0.204 203 K C 0.737 177.339 176.600 0.003 0.000 1.056 203 K CA 0.466 56.754 56.287 0.000 0.000 1.069 203 K CB 0.910 33.409 32.500 -0.002 0.000 0.888 203 K HN 0.158 nan 8.250 nan 0.000 0.546 204 A N -0.272 122.551 122.820 0.004 0.000 1.621 204 A HA 0.786 5.105 4.320 -0.000 0.000 0.212 204 A C 0.102 177.691 177.584 0.007 0.000 1.760 204 A CA 0.382 52.422 52.037 0.006 0.000 1.251 204 A CB 0.267 19.271 19.000 0.006 0.000 1.168 204 A HN 0.507 nan 8.150 nan 0.000 0.463 205 A N 0.000 122.825 122.820 0.008 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486