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 2v47_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 0.000 175.899 176.300 -0.669 0.000 1.140 1 M CA 0.000 55.102 55.300 -0.331 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.100 0.000 1.302 2 K N 0.755 120.410 120.400 -1.241 0.000 5.307 2 K HA -0.131 4.189 4.320 0.000 0.000 0.461 2 K C 0.786 177.031 176.600 -0.591 0.000 1.070 2 K CA 1.093 56.770 56.287 -1.017 0.000 1.173 2 K CB -0.683 31.572 32.500 -0.408 0.000 1.918 2 K HN 0.735 nan 8.250 nan 0.000 0.321 3 G N 1.580 110.112 108.800 -0.446 0.000 2.695 3 G HA2 0.773 4.733 3.960 0.000 0.000 0.213 3 G HA3 0.773 4.733 3.960 0.000 0.000 0.213 3 G C -0.207 174.800 174.900 0.177 0.000 1.406 3 G CA -0.079 45.086 45.100 0.107 0.000 1.049 3 G HN 0.734 nan 8.290 nan 0.000 0.573 4 I N -1.868 118.834 120.570 0.220 0.000 2.381 4 I HA 0.021 4.191 4.170 0.000 0.000 0.314 4 I C -1.364 174.887 176.117 0.222 0.000 2.999 4 I CA -0.521 60.911 61.300 0.221 0.000 1.070 4 I CB -0.541 37.605 38.000 0.243 0.000 2.576 4 I HN 0.498 nan 8.210 nan 0.000 0.680 5 L N 6.716 128.099 121.223 0.267 0.000 2.334 5 L HA 1.077 5.417 4.340 0.000 0.000 0.270 5 L C 0.830 177.917 176.870 0.361 0.000 1.018 5 L CA -0.007 54.979 54.840 0.243 0.000 0.811 5 L CB 1.619 43.837 42.059 0.265 0.000 1.271 5 L HN 0.930 nan 8.230 nan 0.000 0.443 6 G N 0.130 108.939 108.800 0.015 0.000 2.427 6 G HA2 0.572 4.532 3.960 0.000 0.000 0.306 6 G HA3 0.572 4.532 3.960 0.000 0.000 0.306 6 G C -1.677 173.094 174.900 -0.214 0.000 1.280 6 G CA -0.072 45.064 45.100 0.059 0.000 0.837 6 G HN 0.653 nan 8.290 nan 0.000 0.482 7 V N -2.848 117.043 119.914 -0.038 0.000 3.049 7 V HA 0.756 4.876 4.120 0.000 0.000 0.309 7 V C -0.623 175.466 176.094 -0.008 0.000 1.148 7 V CA -1.465 60.794 62.300 -0.068 0.000 0.990 7 V CB 1.792 33.568 31.823 -0.079 0.000 1.039 7 V HN 0.790 nan 8.190 nan 0.000 0.430 8 K N 1.294 121.678 120.400 -0.025 0.000 2.322 8 K HA 0.456 4.776 4.320 0.000 0.000 0.283 8 K C 0.479 177.077 176.600 -0.004 0.000 1.042 8 K CA 0.329 56.607 56.287 -0.015 0.000 0.958 8 K CB 1.823 34.308 32.500 -0.025 0.000 0.984 8 K HN 0.913 nan 8.250 nan 0.000 0.473 9 V N 0.187 120.102 119.914 0.002 0.000 3.556 9 V HA 0.374 4.494 4.120 0.000 0.000 0.287 9 V C 0.445 176.538 176.094 -0.002 0.000 1.422 9 V CA 1.016 63.320 62.300 0.006 0.000 1.038 9 V CB -0.140 31.692 31.823 0.017 0.000 0.850 9 V HN 1.037 nan 8.190 nan 0.000 0.437 10 G N 0.876 109.671 108.800 -0.008 0.000 2.270 10 G HA2 0.250 4.210 3.960 0.000 0.000 0.268 10 G HA3 0.250 4.210 3.960 0.000 0.000 0.268 10 G C -0.751 174.138 174.900 -0.019 0.000 1.312 10 G CA -0.254 44.838 45.100 -0.013 0.000 1.050 10 G HN 1.622 nan 8.290 nan 0.000 0.474 11 M N -1.035 118.550 119.600 -0.024 0.000 2.361 11 M HA 0.614 5.094 4.480 0.000 0.000 0.274 11 M C -0.614 175.662 176.300 -0.039 0.000 1.035 11 M CA -0.129 55.152 55.300 -0.032 0.000 0.907 11 M CB 1.425 34.005 32.600 -0.033 0.000 1.971 11 M HN 1.815 nan 8.290 nan 0.000 0.494 12 T N -0.121 114.401 114.554 -0.053 0.000 2.724 12 T HA 0.877 5.227 4.350 0.000 0.000 0.274 12 T C -0.533 174.106 174.700 -0.101 0.000 0.984 12 T CA -1.022 61.037 62.100 -0.068 0.000 1.024 12 T CB 1.933 70.760 68.868 -0.069 0.000 1.320 12 T HN 1.035 nan 8.240 nan 0.000 0.555 13 R N 0.229 120.642 120.500 -0.144 0.000 2.720 13 R HA 0.869 5.209 4.340 0.000 0.000 0.272 13 R C -0.121 175.951 176.300 -0.380 0.000 0.991 13 R CA -1.006 54.964 56.100 -0.217 0.000 1.010 13 R CB 1.163 31.345 30.300 -0.197 0.000 1.141 13 R HN 0.918 nan 8.270 nan 0.000 0.494 14 I N -2.889 117.402 120.570 -0.464 0.000 3.516 14 I HA 0.632 4.802 4.170 0.000 0.000 0.307 14 I C -1.430 174.245 176.117 -0.737 0.000 1.157 14 I CA -1.596 59.317 61.300 -0.644 0.000 0.983 14 I CB 1.984 39.827 38.000 -0.262 0.000 1.351 14 I HN 0.444 nan 8.210 nan 0.000 0.484 15 F N 0.865 120.816 119.950 0.001 0.000 2.499 15 F HA 0.593 5.120 4.527 0.000 0.000 0.333 15 F C -0.114 175.687 175.800 0.001 0.000 1.138 15 F CA -0.509 57.492 58.000 0.001 0.000 0.945 15 F CB 1.565 40.565 39.000 0.001 0.000 1.181 15 F HN 0.187 nan 8.300 nan 0.000 0.435 16 R N 2.520 123.118 120.500 0.164 0.000 2.239 16 R HA 0.239 4.579 4.340 0.000 0.000 0.332 16 R C -0.052 176.301 176.300 0.088 0.000 0.988 16 R CA -0.151 56.006 56.100 0.096 0.000 0.859 16 R CB 0.922 31.254 30.300 0.054 0.000 1.148 16 R HN 0.871 nan 8.270 nan 0.000 0.482 17 D N 1.730 122.173 120.400 0.072 0.000 4.473 17 D HA -0.264 4.376 4.640 0.000 0.000 0.201 17 D C -0.027 176.299 176.300 0.042 0.000 0.853 17 D CA 2.128 56.155 54.000 0.045 0.000 1.930 17 D CB -0.653 40.168 40.800 0.034 0.000 1.102 17 D HN 0.609 nan 8.370 nan 0.000 0.417 18 D N -0.664 119.767 120.400 0.052 0.000 2.704 18 D HA 0.141 4.781 4.640 0.000 0.000 0.291 18 D C -0.571 175.777 176.300 0.079 0.000 1.610 18 D CA -0.075 53.948 54.000 0.038 0.000 0.807 18 D CB 0.452 41.254 40.800 0.003 0.000 1.233 18 D HN 0.544 nan 8.370 nan 0.000 0.445 19 R N 0.151 120.725 120.500 0.124 0.000 2.435 19 R HA 0.774 5.114 4.340 0.000 0.000 0.308 19 R C -0.168 176.239 176.300 0.178 0.000 0.975 19 R CA -0.750 55.427 56.100 0.128 0.000 0.867 19 R CB 1.461 31.803 30.300 0.071 0.000 1.171 19 R HN -0.161 nan 8.270 nan 0.000 0.470 20 A N 3.108 126.079 122.820 0.250 0.000 2.565 20 A HA 0.322 4.642 4.320 0.000 0.000 0.237 20 A C 0.430 178.015 177.584 0.002 0.000 1.053 20 A CA -0.099 52.023 52.037 0.142 0.000 0.755 20 A CB 0.163 19.262 19.000 0.166 0.000 0.980 20 A HN 0.775 nan 8.150 nan 0.000 0.506 21 V N 1.338 121.195 119.914 -0.095 0.000 2.482 21 V HA 0.601 4.721 4.120 0.000 0.000 0.295 21 V C -2.755 173.276 176.094 -0.105 0.000 1.026 21 V CA -2.261 59.996 62.300 -0.072 0.000 0.856 21 V CB 1.768 33.562 31.823 -0.048 0.000 1.001 21 V HN 0.776 nan 8.190 nan 0.000 0.424 22 P HA 0.354 nan 4.420 nan 0.000 0.276 22 P C -0.470 176.790 177.300 -0.067 0.000 1.235 22 P CA 0.116 63.170 63.100 -0.076 0.000 0.772 22 P CB 1.694 33.363 31.700 -0.051 0.000 0.871 23 V N -0.233 119.638 119.914 -0.070 0.000 2.925 23 V HA 0.633 4.753 4.120 0.000 0.000 0.311 23 V C -0.094 175.970 176.094 -0.049 0.000 1.104 23 V CA -0.812 61.453 62.300 -0.058 0.000 0.954 23 V CB 1.578 33.364 31.823 -0.062 0.000 1.022 23 V HN 0.551 nan 8.190 nan 0.000 0.427 24 T N 2.327 116.855 114.554 -0.043 0.000 2.889 24 T HA 0.600 4.950 4.350 0.000 0.000 0.291 24 T C -0.462 174.220 174.700 -0.030 0.000 0.995 24 T CA -0.228 61.850 62.100 -0.036 0.000 1.092 24 T CB 1.137 69.982 68.868 -0.037 0.000 0.954 24 T HN 0.885 nan 8.240 nan 0.000 0.506 25 V N 6.984 126.886 119.914 -0.021 0.000 2.333 25 V HA 0.454 4.574 4.120 0.000 0.000 0.274 25 V C 0.007 176.102 176.094 0.002 0.000 1.028 25 V CA -0.616 61.679 62.300 -0.008 0.000 0.851 25 V CB 0.580 32.401 31.823 -0.004 0.000 1.000 25 V HN 0.763 nan 8.190 nan 0.000 0.456 26 I N 5.812 126.388 120.570 0.010 0.000 2.389 26 I HA 0.407 4.577 4.170 0.000 0.000 0.288 26 I C -0.544 175.613 176.117 0.066 0.000 0.999 26 I CA -0.641 60.675 61.300 0.026 0.000 1.129 26 I CB 1.967 39.973 38.000 0.010 0.000 1.288 26 I HN 0.440 nan 8.210 nan 0.000 0.444 27 L N 7.055 128.335 121.223 0.097 0.000 2.260 27 L HA 0.708 5.048 4.340 0.000 0.000 0.289 27 L C 0.190 177.211 176.870 0.252 0.000 1.057 27 L CA 0.373 55.301 54.840 0.148 0.000 0.811 27 L CB 0.856 43.009 42.059 0.157 0.000 1.184 27 L HN 0.814 nan 8.230 nan 0.000 0.429 28 A N 3.207 126.154 122.820 0.212 0.000 3.978 28 A HA 1.021 5.341 4.320 0.000 0.000 0.159 28 A C 0.584 178.221 177.584 0.088 0.000 0.922 28 A CA 0.018 52.212 52.037 0.262 0.000 0.937 28 A CB -0.023 19.113 19.000 0.227 0.000 1.509 28 A HN 1.228 nan 8.150 nan 0.000 0.739 29 G N -1.672 107.156 108.800 0.046 0.000 2.659 29 G HA2 -0.028 3.932 3.960 0.000 0.000 0.214 29 G HA3 -0.028 3.932 3.960 0.000 0.000 0.214 29 G C -2.751 172.085 174.900 -0.106 0.000 1.191 29 G CA -0.231 44.841 45.100 -0.047 0.000 1.141 29 G HN 0.714 nan 8.290 nan 0.000 0.581 30 P HA 0.303 nan 4.420 nan 0.000 0.237 30 P C -0.115 177.077 177.300 -0.180 0.000 1.149 30 P CA 0.477 63.469 63.100 -0.179 0.000 1.254 30 P CB -0.264 31.306 31.700 -0.216 0.000 1.382 31 C N 5.784 125.043 119.300 -0.068 0.000 2.842 31 C HA 0.241 4.701 4.460 0.000 0.000 0.311 31 C C -2.067 172.931 174.990 0.012 0.000 1.312 31 C CA -1.955 57.068 59.018 0.008 0.000 1.651 31 C CB -0.342 27.451 27.740 0.089 0.000 1.826 31 C HN 0.403 nan 8.230 nan 0.000 0.491 32 P HA -0.068 nan 4.420 nan 0.000 0.253 32 P C 0.397 177.708 177.300 0.020 0.000 1.159 32 P CA 0.902 63.998 63.100 -0.006 0.000 0.779 32 P CB 0.310 32.007 31.700 -0.004 0.000 0.745 33 V N 5.538 125.452 119.914 0.000 0.000 2.872 33 V HA 0.090 4.210 4.120 0.000 0.000 0.307 33 V C 0.987 177.137 176.094 0.092 0.000 1.072 33 V CA 1.057 63.368 62.300 0.020 0.000 1.148 33 V CB 0.915 32.721 31.823 -0.029 0.000 0.954 33 V HN 0.484 nan 8.190 nan 0.000 0.490 34 V N 2.101 122.098 119.914 0.139 0.000 3.686 34 V HA 0.557 4.677 4.120 0.000 0.000 0.299 34 V C -0.316 175.893 176.094 0.191 0.000 1.607 34 V CA 0.472 62.909 62.300 0.228 0.000 1.172 34 V CB -0.584 31.332 31.823 0.154 0.000 0.972 34 V HN 1.060 nan 8.190 nan 0.000 0.442 35 Q N 0.658 120.538 119.800 0.134 0.000 2.774 35 Q HA 0.477 4.817 4.340 0.000 0.000 0.232 35 Q C -1.496 174.508 176.000 0.006 0.000 0.985 35 Q CA -0.433 55.403 55.803 0.055 0.000 1.058 35 Q CB 2.054 30.799 28.738 0.012 0.000 1.789 35 Q HN 0.628 nan 8.270 nan 0.000 0.487 36 R N 1.724 122.214 120.500 -0.017 0.000 2.902 36 R HA 0.692 5.032 4.340 0.000 0.000 0.258 36 R C -0.568 175.663 176.300 -0.115 0.000 1.071 36 R CA -0.934 55.121 56.100 -0.075 0.000 1.024 36 R CB 1.690 31.958 30.300 -0.054 0.000 1.184 36 R HN 0.435 nan 8.270 nan 0.000 0.492 37 R N 0.605 120.987 120.500 -0.198 0.000 2.818 37 R HA 0.180 4.520 4.340 0.000 0.000 0.258 37 R C -1.102 175.030 176.300 -0.280 0.000 1.797 37 R CA -0.213 55.735 56.100 -0.252 0.000 1.532 37 R CB 1.772 31.847 30.300 -0.375 0.000 1.413 37 R HN 0.573 nan 8.270 nan 0.000 0.622 38 T N 3.146 117.613 114.554 -0.145 0.000 2.932 38 T HA 0.046 4.396 4.350 0.000 0.000 0.312 38 T C -1.355 173.309 174.700 -0.059 0.000 1.071 38 T CA -0.764 61.279 62.100 -0.096 0.000 1.128 38 T CB 0.766 69.604 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 0.392 177.711 177.300 0.032 0.000 1.239 39 P CA 0.832 63.956 63.100 0.040 0.000 0.756 39 P CB 0.200 31.930 31.700 0.049 0.000 1.013 40 E N -0.454 119.752 120.200 0.009 0.000 2.330 40 E HA 0.077 4.427 4.350 0.000 0.000 0.200 40 E C 1.878 178.481 176.600 0.004 0.000 0.922 40 E CA 0.180 56.584 56.400 0.007 0.000 0.935 40 E CB 0.173 29.872 29.700 -0.001 0.000 0.917 40 E HN 0.214 nan 8.360 nan 0.000 0.491 41 K N 0.413 120.810 120.400 -0.005 0.000 2.128 41 K HA 0.002 4.322 4.320 0.000 0.000 0.202 41 K C 0.618 177.228 176.600 0.017 0.000 1.050 41 K CA 1.334 57.616 56.287 -0.009 0.000 0.966 41 K CB 0.313 32.793 32.500 -0.032 0.000 0.759 41 K HN -0.034 nan 8.250 nan 0.000 0.454 42 D N -2.290 118.136 120.400 0.043 0.000 3.163 42 D HA 0.136 4.776 4.640 0.000 0.000 0.228 42 D C 0.317 176.732 176.300 0.192 0.000 1.521 42 D CA 0.671 54.751 54.000 0.132 0.000 1.334 42 D CB 1.060 41.997 40.800 0.229 0.000 1.126 42 D HN 0.218 nan 8.370 nan 0.000 0.304 43 G N -0.733 108.243 108.800 0.294 0.000 3.298 43 G HA2 0.095 4.055 3.960 0.000 0.000 0.226 43 G HA3 0.095 4.055 3.960 0.000 0.000 0.226 43 G C -0.416 174.762 174.900 0.462 0.000 1.138 43 G CA 0.096 45.372 45.100 0.294 0.000 1.136 43 G HN 0.283 nan 8.290 nan 0.000 0.618 44 Y N -3.418 116.888 120.300 0.010 0.000 2.957 44 Y HA 0.456 5.006 4.550 -0.000 0.000 0.243 44 Y C 0.244 176.158 175.900 0.022 0.000 1.075 44 Y CA 0.174 58.283 58.100 0.016 0.000 1.331 44 Y CB -0.140 38.330 38.460 0.018 0.000 1.401 44 Y HN 0.703 nan 8.280 nan 0.000 0.475 45 T N 0.740 115.059 114.554 -0.391 0.000 3.412 45 T HA 0.531 4.881 4.350 0.000 0.000 0.320 45 T C -1.026 173.443 174.700 -0.385 0.000 0.759 45 T CA -0.134 61.802 62.100 -0.272 0.000 1.026 45 T CB -1.009 67.831 68.868 -0.047 0.000 1.386 45 T HN 1.297 nan 8.240 nan 0.000 0.452 46 A N 2.760 125.325 122.820 -0.424 0.000 2.549 46 A HA 0.933 5.253 4.320 0.000 0.000 0.297 46 A C -1.121 176.365 177.584 -0.164 0.000 1.061 46 A CA -0.783 51.087 52.037 -0.278 0.000 0.690 46 A CB 1.903 20.660 19.000 -0.404 0.000 1.287 46 A HN 0.860 nan 8.150 nan 0.000 0.402 47 V N 1.570 121.435 119.914 -0.081 0.000 2.531 47 V HA 0.492 4.612 4.120 0.000 0.000 0.301 47 V C -0.199 175.890 176.094 -0.007 0.000 1.034 47 V CA -0.423 61.821 62.300 -0.092 0.000 0.865 47 V CB 1.557 33.259 31.823 -0.201 0.000 0.995 47 V HN 0.948 nan 8.190 nan 0.000 0.424 48 Q N 4.560 124.362 119.800 0.004 0.000 2.340 48 Q HA 0.587 4.927 4.340 0.000 0.000 0.259 48 Q C -1.650 174.383 176.000 0.054 0.000 0.964 48 Q CA -0.598 55.231 55.803 0.042 0.000 0.900 48 Q CB 1.114 29.878 28.738 0.044 0.000 1.228 48 Q HN 0.539 nan 8.270 nan 0.000 0.449 49 L N 2.932 124.201 121.223 0.077 0.000 2.346 49 L HA 0.696 5.036 4.340 0.000 0.000 0.274 49 L C 0.616 177.555 176.870 0.114 0.000 1.007 49 L CA -0.419 54.475 54.840 0.090 0.000 0.818 49 L CB 1.094 43.221 42.059 0.114 0.000 1.284 49 L HN 0.774 nan 8.230 nan 0.000 0.424 50 G N 0.092 108.957 108.800 0.108 0.000 2.568 50 G HA2 0.546 4.506 3.960 0.000 0.000 0.293 50 G HA3 0.546 4.506 3.960 0.000 0.000 0.293 50 G C -0.585 174.441 174.900 0.210 0.000 1.347 50 G CA 0.081 45.261 45.100 0.133 0.000 1.039 50 G HN 0.521 nan 8.290 nan 0.000 0.523 51 F N -1.840 118.128 119.950 0.030 0.000 1.826 51 F HA 0.367 4.894 4.527 -0.000 0.000 0.231 51 F C -0.073 175.741 175.800 0.022 0.000 1.252 51 F CA -0.435 57.581 58.000 0.028 0.000 1.294 51 F CB -0.268 38.749 39.000 0.030 0.000 1.951 51 F HN 0.364 nan 8.300 nan 0.000 0.188 52 L N 4.944 126.437 121.223 0.449 0.000 2.562 52 L HA 0.278 4.618 4.340 0.000 0.000 0.271 52 L C -2.189 174.723 176.870 0.070 0.000 1.167 52 L CA -1.727 53.265 54.840 0.253 0.000 0.917 52 L CB -0.104 42.099 42.059 0.240 0.000 1.187 52 L HN 0.047 nan 8.230 nan 0.000 0.482 53 P HA -0.109 nan 4.420 nan 0.000 0.286 53 P C -0.862 176.444 177.300 0.010 0.000 1.394 53 P CA -0.021 63.068 63.100 -0.019 0.000 0.763 53 P CB -0.083 31.591 31.700 -0.042 0.000 1.632 54 Q N 0.346 120.149 119.800 0.004 0.000 3.089 54 Q HA -0.193 4.147 4.340 0.000 0.000 0.398 54 Q C -1.088 174.925 176.000 0.020 0.000 1.125 54 Q CA 1.096 56.906 55.803 0.010 0.000 1.180 54 Q CB -1.171 27.572 28.738 0.008 0.000 1.134 54 Q HN 0.301 nan 8.270 nan 0.000 0.478 55 N N 3.427 122.138 118.700 0.019 0.000 2.827 55 N HA 0.220 4.960 4.740 0.000 0.000 0.240 55 N C -2.859 172.661 175.510 0.018 0.000 1.352 55 N CA -1.183 51.881 53.050 0.022 0.000 0.760 55 N CB 1.567 40.071 38.487 0.028 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 -0.406 176.902 177.300 0.013 0.000 1.210 56 P CA 0.265 63.373 63.100 0.012 0.000 1.332 56 P CB -0.155 31.552 31.700 0.011 0.000 1.594 57 K N 2.784 123.192 120.400 0.014 0.000 4.105 57 K HA -0.251 4.069 4.320 0.000 0.000 0.491 57 K C 0.207 176.815 176.600 0.014 0.000 1.203 57 K CA 1.215 57.511 56.287 0.014 0.000 0.971 57 K CB -0.309 32.198 32.500 0.012 0.000 1.886 57 K HN 0.431 nan 8.250 nan 0.000 0.269 58 R N 2.592 123.101 120.500 0.015 0.000 2.425 58 R HA 0.023 4.363 4.340 0.000 0.000 0.299 58 R C 1.140 177.449 176.300 0.015 0.000 0.830 58 R CA 0.401 56.509 56.100 0.014 0.000 1.052 58 R CB 0.087 30.396 30.300 0.015 0.000 1.747 58 R HN 0.402 nan 8.270 nan 0.000 0.472 59 V N 2.198 122.122 119.914 0.017 0.000 2.307 59 V HA -0.192 3.928 4.120 0.000 0.000 0.245 59 V C 0.442 176.544 176.094 0.014 0.000 1.045 59 V CA 2.420 64.731 62.300 0.018 0.000 1.024 59 V CB -0.522 31.314 31.823 0.021 0.000 0.651 59 V HN 0.707 nan 8.190 nan 0.000 0.449 60 N N 0.099 118.807 118.700 0.013 0.000 2.715 60 N HA -0.425 4.315 4.740 0.000 0.000 0.166 60 N C 1.047 176.562 175.510 0.009 0.000 0.833 60 N CA 2.215 55.271 53.050 0.010 0.000 0.899 60 N CB -1.293 37.198 38.487 0.008 0.000 0.775 60 N HN 0.659 nan 8.380 nan 0.000 0.716 61 R N -0.142 120.361 120.500 0.006 0.000 2.365 61 R HA -0.251 4.089 4.340 0.000 0.000 0.230 61 R C -1.101 175.201 176.300 0.004 0.000 1.047 61 R CA 2.841 58.944 56.100 0.004 0.000 0.825 61 R CB -2.205 28.096 30.300 0.001 0.000 0.972 61 R HN 0.834 nan 8.270 nan 0.000 0.396 62 P HA 0.023 nan 4.420 nan 0.000 0.226 62 P C 0.681 177.989 177.300 0.013 0.000 1.758 62 P CA 0.275 63.378 63.100 0.005 0.000 0.896 62 P CB 0.111 31.814 31.700 0.006 0.000 1.784 63 L N 0.764 121.996 121.223 0.015 0.000 2.017 63 L HA -0.093 4.247 4.340 0.000 0.000 0.208 63 L C 1.490 178.380 176.870 0.033 0.000 1.073 63 L CA 1.147 56.001 54.840 0.023 0.000 0.745 63 L CB -0.503 41.570 42.059 0.023 0.000 0.894 63 L HN 0.068 nan 8.230 nan 0.000 0.432 64 K N 0.644 121.061 120.400 0.029 0.000 3.333 64 K HA -0.235 4.085 4.320 0.000 0.000 0.267 64 K C 0.819 177.471 176.600 0.087 0.000 0.863 64 K CA 0.404 56.716 56.287 0.042 0.000 0.646 64 K CB -1.565 30.941 32.500 0.011 0.000 1.499 64 K HN 0.616 nan 8.250 nan 0.000 0.461 65 G N 0.289 109.137 108.800 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 0.878 175.850 174.900 0.119 0.000 1.141 65 G CA 0.886 46.036 45.100 0.082 0.000 0.788 65 G HN 0.818 nan 8.290 nan 0.000 0.531 66 H N 0.464 119.542 119.070 0.014 0.000 1.485 66 H HA -0.273 4.283 4.556 0.000 0.000 0.093 66 H C 0.460 175.837 175.328 0.082 0.000 1.023 66 H CA 1.455 57.496 56.048 -0.010 0.000 1.895 66 H CB -1.002 28.703 29.762 -0.094 0.000 2.254 66 H HN 0.235 nan 8.280 nan 0.000 0.962 67 F N 0.369 120.152 119.950 -0.278 0.000 2.612 67 F HA -0.008 4.519 4.527 0.000 0.000 0.389 67 F C 1.955 177.674 175.800 -0.135 0.000 1.055 67 F CA -0.416 57.413 58.000 -0.285 0.000 1.232 67 F CB 0.262 39.189 39.000 -0.123 0.000 1.044 67 F HN 0.628 nan 8.300 nan 0.000 0.560 68 A N 4.125 127.004 122.820 0.098 0.000 1.929 68 A HA -0.312 4.008 4.320 0.000 0.000 0.221 68 A C 1.695 179.275 177.584 -0.008 0.000 1.211 68 A CA 1.794 53.834 52.037 0.005 0.000 0.657 68 A CB -0.476 18.496 19.000 -0.046 0.000 0.827 68 A HN 0.662 nan 8.150 nan 0.000 0.462 69 K N 0.494 120.868 120.400 -0.043 0.000 3.077 69 K HA 0.382 4.702 4.320 0.000 0.000 0.269 69 K C 1.262 177.871 176.600 0.016 0.000 0.973 69 K CA 0.556 56.819 56.287 -0.040 0.000 1.162 69 K CB -0.767 31.676 32.500 -0.095 0.000 1.079 69 K HN 0.496 nan 8.250 nan 0.000 0.456 70 A N 0.139 122.984 122.820 0.041 0.000 1.897 70 A HA 0.086 4.406 4.320 0.000 0.000 0.215 70 A C 1.910 179.513 177.584 0.032 0.000 1.181 70 A CA 1.020 53.092 52.037 0.058 0.000 0.620 70 A CB -0.718 18.321 19.000 0.065 0.000 0.821 70 A HN 0.468 nan 8.150 nan 0.000 0.443 71 G N -1.417 107.392 108.800 0.015 0.000 2.280 71 G HA2 -0.128 3.832 3.960 0.000 0.000 0.282 71 G HA3 -0.128 3.832 3.960 0.000 0.000 0.282 71 G C 0.575 175.482 174.900 0.011 0.000 1.000 71 G CA 0.768 45.871 45.100 0.004 0.000 0.751 71 G HN 1.542 nan 8.290 nan 0.000 0.515 72 V N -1.874 118.053 119.914 0.022 0.000 5.357 72 V HA -0.183 3.937 4.120 0.000 0.000 0.346 72 V C 0.806 176.918 176.094 0.030 0.000 0.613 72 V CA 0.846 63.161 62.300 0.025 0.000 1.319 72 V CB -1.728 30.106 31.823 0.018 0.000 1.571 72 V HN 0.946 nan 8.190 nan 0.000 0.485 73 E N 4.021 124.245 120.200 0.040 0.000 3.593 73 E HA -0.100 4.250 4.350 0.000 0.000 0.311 73 E C -1.474 175.157 176.600 0.051 0.000 0.834 73 E CA 0.594 57.023 56.400 0.048 0.000 1.014 73 E CB 0.246 29.976 29.700 0.050 0.000 1.006 73 E HN 0.640 nan 8.360 nan 0.000 0.521 74 P HA -0.046 nan 4.420 nan 0.000 0.276 74 P C 0.839 178.193 177.300 0.090 0.000 1.264 74 P CA -0.082 63.071 63.100 0.088 0.000 0.769 74 P CB 0.976 32.755 31.700 0.131 0.000 0.840 75 V N 2.251 122.210 119.914 0.075 0.000 2.688 75 V HA -0.152 3.968 4.120 0.000 0.000 0.256 75 V C 1.833 177.965 176.094 0.064 0.000 1.084 75 V CA 1.421 63.757 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 0.543 121.102 120.500 0.099 0.000 2.541 76 R HA 0.319 4.660 4.340 0.000 0.000 0.245 76 R C 0.343 176.683 176.300 0.067 0.000 1.154 76 R CA -0.241 55.905 56.100 0.076 0.000 1.179 76 R CB -1.211 29.160 30.300 0.119 0.000 1.189 76 R HN 0.529 nan 8.270 nan 0.000 0.526 77 I N -0.636 119.978 120.570 0.072 0.000 7.482 77 I HA -0.367 3.803 4.170 0.000 0.000 0.126 77 I C -0.095 176.079 176.117 0.095 0.000 1.553 77 I CA 1.131 62.470 61.300 0.066 0.000 2.371 77 I CB -0.703 37.316 38.000 0.032 0.000 3.126 77 I HN 0.238 nan 8.210 nan 0.000 0.260 78 L N 0.898 122.169 121.223 0.079 0.000 2.354 78 L HA 0.919 5.259 4.340 0.000 0.000 0.269 78 L C -0.500 176.413 176.870 0.071 0.000 1.005 78 L CA -1.028 53.866 54.840 0.090 0.000 0.819 78 L CB 2.363 44.471 42.059 0.082 0.000 1.311 78 L HN 0.639 nan 8.230 nan 0.000 0.423 79 R N 0.671 121.219 120.500 0.079 0.000 2.740 79 R HA 0.429 4.769 4.340 0.000 0.000 0.273 79 R C -1.102 175.250 176.300 0.087 0.000 0.998 79 R CA -0.664 55.479 56.100 0.071 0.000 0.900 79 R CB 2.072 32.406 30.300 0.057 0.000 1.223 79 R HN 0.699 nan 8.270 nan 0.000 0.466 80 E N 1.781 122.035 120.200 0.090 0.000 2.383 80 E HA 0.147 4.497 4.350 0.000 0.000 0.264 80 E C 0.123 176.801 176.600 0.130 0.000 1.050 80 E CA 0.061 56.526 56.400 0.109 0.000 0.896 80 E CB 0.648 30.429 29.700 0.135 0.000 0.982 80 E HN 0.286 nan 8.360 nan 0.000 0.424 81 I N 3.183 123.847 120.570 0.158 0.000 3.283 81 I HA 0.140 4.310 4.170 0.000 0.000 0.342 81 I C 0.519 176.771 176.117 0.226 0.000 1.510 81 I CA -0.306 61.122 61.300 0.212 0.000 1.006 81 I CB -0.786 37.423 38.000 0.347 0.000 1.596 81 I HN 0.532 nan 8.210 nan 0.000 0.509 82 R N 2.127 122.740 120.500 0.190 0.000 3.234 82 R HA -0.284 4.056 4.340 0.000 0.000 0.672 82 R C -0.174 176.240 176.300 0.191 0.000 0.241 82 R CA 1.361 57.581 56.100 0.200 0.000 2.059 82 R CB -0.698 29.701 30.300 0.164 0.000 0.753 82 R HN 0.385 nan 8.270 nan 0.000 0.660 83 D N 0.888 121.391 120.400 0.171 0.000 2.854 83 D HA 0.124 4.764 4.640 0.000 0.000 0.243 83 D C -0.061 176.390 176.300 0.252 0.000 1.243 83 D CA 1.905 55.999 54.000 0.156 0.000 0.883 83 D CB -0.668 40.204 40.800 0.119 0.000 1.145 83 D HN 0.362 nan 8.370 nan 0.000 0.555 84 F N 2.258 122.212 119.950 0.007 0.000 2.612 84 F HA 0.036 4.563 4.527 0.000 0.000 0.306 84 F C -1.873 173.919 175.800 -0.012 0.000 0.981 84 F CA -0.942 57.060 58.000 0.003 0.000 1.037 84 F CB 0.894 39.903 39.000 0.015 0.000 1.301 84 F HN 0.089 nan 8.300 nan 0.000 0.554 85 N N 7.778 126.418 118.700 -0.099 0.000 2.690 85 N HA 0.344 5.084 4.740 0.000 0.000 0.255 85 N C -3.010 172.307 175.510 -0.322 0.000 1.195 85 N CA -1.213 51.643 53.050 -0.324 0.000 0.790 85 N CB 1.980 40.394 38.487 -0.121 0.000 1.216 85 N HN 0.407 nan 8.380 nan 0.000 0.528 86 P HA 0.181 nan 4.420 nan 0.000 0.274 86 P C -0.649 176.551 177.300 -0.166 0.000 1.231 86 P CA -0.114 62.826 63.100 -0.267 0.000 0.790 86 P CB 1.164 32.658 31.700 -0.343 0.000 0.951 87 E N 1.223 121.377 120.200 -0.077 0.000 1.939 87 E HA 0.178 4.528 4.350 0.000 0.000 0.259 87 E C 1.042 177.586 176.600 -0.095 0.000 1.259 87 E CA -0.266 56.090 56.400 -0.072 0.000 0.971 87 E CB -0.511 29.163 29.700 -0.045 0.000 1.055 87 E HN 0.578 nan 8.360 nan 0.000 0.420 88 G N 3.637 112.366 108.800 -0.117 0.000 2.996 88 G HA2 -0.206 3.754 3.960 0.000 0.000 0.224 88 G HA3 -0.206 3.754 3.960 0.000 0.000 0.224 88 G C -0.281 174.534 174.900 -0.141 0.000 1.104 88 G CA 0.094 45.113 45.100 -0.135 0.000 0.874 88 G HN 0.758 nan 8.290 nan 0.000 0.508 89 D N -1.096 119.215 120.400 -0.149 0.000 3.716 89 D HA -0.025 4.615 4.640 0.000 0.000 0.220 89 D C 0.315 176.560 176.300 -0.092 0.000 1.213 89 D CA 1.057 54.974 54.000 -0.140 0.000 0.781 89 D CB -1.618 39.090 40.800 -0.154 0.000 0.506 89 D HN 1.051 nan 8.370 nan 0.000 0.222 90 T N -0.410 114.101 114.554 -0.073 0.000 1.090 90 T HA -0.134 4.216 4.350 0.000 0.000 0.709 90 T C 0.472 175.149 174.700 -0.039 0.000 0.980 90 T CA 0.491 62.560 62.100 -0.051 0.000 3.755 90 T CB -0.254 68.579 68.868 -0.057 0.000 2.125 90 T HN 0.425 nan 8.240 nan 0.000 0.375 91 V N 5.001 124.906 119.914 -0.016 0.000 2.637 91 V HA 0.169 4.289 4.120 0.000 0.000 0.296 91 V C 2.115 178.200 176.094 -0.014 0.000 1.046 91 V CA 0.544 62.845 62.300 0.002 0.000 1.066 91 V CB 1.277 33.135 31.823 0.059 0.000 0.968 91 V HN 1.157 nan 8.190 nan 0.000 0.483 92 T N 2.882 117.418 114.554 -0.030 0.000 2.508 92 T HA -0.061 4.289 4.350 0.000 0.000 0.249 92 T C 1.245 175.927 174.700 -0.030 0.000 1.173 92 T CA 1.801 63.880 62.100 -0.036 0.000 1.275 92 T CB -0.043 68.800 68.868 -0.042 0.000 0.883 92 T HN 1.126 nan 8.240 nan 0.000 0.394 93 V N -0.723 119.153 119.914 -0.063 0.000 5.733 93 V HA -0.006 4.114 4.120 0.000 0.000 0.948 93 V C -0.532 175.520 176.094 -0.069 0.000 2.699 93 V CA 0.649 62.922 62.300 -0.045 0.000 4.703 93 V CB -1.154 30.704 31.823 0.058 0.000 0.623 93 V HN 0.491 nan 8.190 nan 0.000 0.676 94 E N 1.645 121.808 120.200 -0.061 0.000 2.528 94 E HA 0.314 4.664 4.350 0.000 0.000 0.237 94 E C 1.199 177.734 176.600 -0.109 0.000 1.408 94 E CA 0.437 56.812 56.400 -0.042 0.000 1.571 94 E CB 0.025 29.710 29.700 -0.024 0.000 1.395 94 E HN 0.707 nan 8.360 nan 0.000 0.438 95 I N -0.624 119.788 120.570 -0.264 0.000 3.339 95 I HA 0.063 4.233 4.170 0.000 0.000 0.285 95 I C 0.303 176.210 176.117 -0.350 0.000 1.201 95 I CA 0.288 61.345 61.300 -0.404 0.000 1.434 95 I CB -0.412 37.128 38.000 -0.768 0.000 1.152 95 I HN 0.038 nan 8.210 nan 0.000 0.443 96 F N 3.223 123.168 119.950 -0.008 0.000 2.404 96 F HA 0.388 4.915 4.527 0.000 0.000 0.358 96 F C 0.804 176.600 175.800 -0.007 0.000 1.120 96 F CA -0.883 57.110 58.000 -0.012 0.000 1.144 96 F CB 0.322 39.315 39.000 -0.012 0.000 1.133 96 F HN -0.229 nan 8.300 nan 0.000 0.495 97 K N 4.742 125.246 120.400 0.173 0.000 2.234 97 K HA 0.290 4.610 4.320 0.000 0.000 0.282 97 K C -2.482 174.170 176.600 0.086 0.000 1.039 97 K CA -1.746 54.599 56.287 0.096 0.000 0.928 97 K CB 0.661 33.198 32.500 0.061 0.000 1.039 97 K HN 0.218 nan 8.250 nan 0.000 0.470 98 P HA -0.067 nan 4.420 nan 0.000 0.254 98 P C 0.138 177.455 177.300 0.027 0.000 1.186 98 P CA 0.825 63.948 63.100 0.039 0.000 0.868 98 P CB 0.151 31.870 31.700 0.031 0.000 0.856 99 G N 1.893 110.704 108.800 0.018 0.000 2.215 99 G HA2 -0.106 3.854 3.960 0.000 0.000 0.187 99 G HA3 -0.106 3.854 3.960 0.000 0.000 0.187 99 G C -0.287 174.619 174.900 0.009 0.000 1.039 99 G CA -0.557 44.549 45.100 0.010 0.000 0.771 99 G HN 0.439 nan 8.290 nan 0.000 0.507 100 E N -0.128 120.075 120.200 0.005 0.000 2.235 100 E HA 0.645 4.995 4.350 0.000 0.000 0.265 100 E C -0.203 176.372 176.600 -0.043 0.000 0.940 100 E CA -0.957 55.445 56.400 0.003 0.000 0.819 100 E CB 1.760 31.492 29.700 0.053 0.000 1.206 100 E HN 0.114 nan 8.360 nan 0.000 0.409 101 R N 1.374 121.850 120.500 -0.041 0.000 2.310 101 R HA 0.319 4.659 4.340 0.000 0.000 0.324 101 R C -0.596 175.654 176.300 -0.083 0.000 0.955 101 R CA -0.476 55.587 56.100 -0.062 0.000 0.830 101 R CB 1.165 31.443 30.300 -0.038 0.000 1.154 101 R HN 0.327 nan 8.270 nan 0.000 0.458 102 V N -0.779 119.052 119.914 -0.139 0.000 2.919 102 V HA 0.525 4.645 4.120 0.000 0.000 0.316 102 V C -0.648 175.376 176.094 -0.118 0.000 1.077 102 V CA -1.040 61.163 62.300 -0.163 0.000 0.977 102 V CB 2.446 34.061 31.823 -0.347 0.000 1.039 102 V HN 0.532 nan 8.190 nan 0.000 0.441 103 D N 2.507 122.855 120.400 -0.087 0.000 2.373 103 D HA 0.453 5.093 4.640 0.000 0.000 0.227 103 D C -0.340 175.923 176.300 -0.062 0.000 1.091 103 D CA -0.032 53.932 54.000 -0.060 0.000 0.840 103 D CB 1.792 42.571 40.800 -0.034 0.000 1.060 103 D HN 0.483 nan 8.370 nan 0.000 0.502 104 V N 2.682 122.556 119.914 -0.066 0.000 2.432 104 V HA 0.284 4.404 4.120 0.000 0.000 0.275 104 V C 0.718 176.788 176.094 -0.040 0.000 1.043 104 V CA -0.133 62.131 62.300 -0.059 0.000 0.925 104 V CB 1.511 33.293 31.823 -0.068 0.000 0.985 104 V HN 0.470 nan 8.190 nan 0.000 0.466 105 T N 3.267 117.803 114.554 -0.030 0.000 2.918 105 T HA 0.841 5.191 4.350 0.000 0.000 0.286 105 T C 0.201 174.881 174.700 -0.033 0.000 1.026 105 T CA -0.281 61.803 62.100 -0.027 0.000 1.031 105 T CB 1.825 70.684 68.868 -0.015 0.000 1.046 105 T HN 1.131 nan 8.240 nan 0.000 0.479 106 G N 0.322 109.099 108.800 -0.038 0.000 2.579 106 G HA2 0.459 4.419 3.960 0.000 0.000 0.292 106 G HA3 0.459 4.419 3.960 0.000 0.000 0.292 106 G C -1.010 173.861 174.900 -0.048 0.000 1.484 106 G CA -0.743 44.330 45.100 -0.045 0.000 0.813 106 G HN 0.562 nan 8.290 nan 0.000 0.515 107 T N 2.190 116.714 114.554 -0.050 0.000 2.776 107 T HA 0.443 4.793 4.350 0.000 0.000 0.292 107 T C 1.242 175.909 174.700 -0.056 0.000 0.921 107 T CA 0.346 62.416 62.100 -0.051 0.000 1.038 107 T CB -0.001 68.840 68.868 -0.046 0.000 0.910 107 T HN 1.073 nan 8.240 nan 0.000 0.536 108 S N 4.065 119.724 115.700 -0.069 0.000 2.563 108 S HA 0.091 4.561 4.470 0.000 0.000 0.269 108 S C 0.268 174.824 174.600 -0.073 0.000 1.364 108 S CA -0.503 57.648 58.200 -0.082 0.000 1.010 108 S CB 0.371 63.496 63.200 -0.124 0.000 0.877 108 S HN 0.577 nan 8.310 nan 0.000 0.549 109 K N 0.675 121.034 120.400 -0.068 0.000 2.355 109 K HA 0.345 4.665 4.320 0.000 0.000 0.270 109 K C 0.542 177.106 176.600 -0.060 0.000 1.003 109 K CA 0.310 56.568 56.287 -0.048 0.000 0.957 109 K CB 0.309 32.791 32.500 -0.031 0.000 0.939 109 K HN 0.773 nan 8.250 nan 0.000 0.482 110 G N 1.894 110.673 108.800 -0.035 0.000 2.347 110 G HA2 0.192 4.152 3.960 0.000 0.000 0.314 110 G HA3 0.192 4.152 3.960 0.000 0.000 0.314 110 G C 0.032 174.908 174.900 -0.040 0.000 1.126 110 G CA -0.569 44.509 45.100 -0.037 0.000 0.929 110 G HN 0.565 nan 8.290 nan 0.000 0.441 111 R N 2.094 122.583 120.500 -0.019 0.000 2.426 111 R HA 0.310 4.650 4.340 0.000 0.000 0.263 111 R C 1.623 177.884 176.300 -0.064 0.000 0.961 111 R CA 0.591 56.695 56.100 0.007 0.000 1.086 111 R CB 0.216 30.583 30.300 0.113 0.000 1.186 111 R HN 0.918 nan 8.270 nan 0.000 0.537 112 G N 1.410 110.083 108.800 -0.212 0.000 2.633 112 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 112 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 112 G C -0.202 174.584 174.900 -0.189 0.000 1.310 112 G CA -0.363 44.556 45.100 -0.300 0.000 0.914 112 G HN 0.435 nan 8.290 nan 0.000 0.569 113 F N 2.131 121.950 119.950 -0.218 0.000 2.574 113 F HA 0.423 4.950 4.527 0.000 0.000 0.332 113 F C 1.105 176.833 175.800 -0.120 0.000 1.289 113 F CA -0.174 57.755 58.000 -0.118 0.000 1.029 113 F CB -0.631 38.339 39.000 -0.050 0.000 1.346 113 F HN 0.772 nan 8.300 nan 0.000 0.647 114 A N 4.761 127.705 122.820 0.206 0.000 2.301 114 A HA 0.610 4.930 4.320 0.000 0.000 0.312 114 A C 0.321 177.897 177.584 -0.013 0.000 1.182 114 A CA -0.107 51.912 52.037 -0.030 0.000 0.826 114 A CB 0.777 19.656 19.000 -0.202 0.000 1.134 114 A HN 0.785 nan 8.150 nan 0.000 0.501 115 G N 0.174 108.906 108.800 -0.113 0.000 2.572 115 G HA2 0.457 4.417 3.960 0.000 0.000 0.261 115 G HA3 0.457 4.417 3.960 0.000 0.000 0.261 115 G C 0.373 175.200 174.900 -0.123 0.000 1.197 115 G CA -0.008 45.039 45.100 -0.088 0.000 0.870 115 G HN 1.313 nan 8.290 nan 0.000 0.548 116 V N 2.688 122.557 119.914 -0.075 0.000 3.367 116 V HA 0.154 4.274 4.120 0.000 0.000 0.304 116 V C 1.429 177.491 176.094 -0.053 0.000 1.131 116 V CA 1.727 63.963 62.300 -0.107 0.000 1.233 116 V CB 0.670 32.416 31.823 -0.128 0.000 1.021 116 V HN 1.246 nan 8.190 nan 0.000 0.497 117 M N 1.064 120.662 119.600 -0.004 0.000 3.037 117 M HA -0.164 4.316 4.480 0.000 0.000 0.220 117 M C 0.493 176.759 176.300 -0.057 0.000 0.559 117 M CA 1.701 57.042 55.300 0.068 0.000 0.838 117 M CB -1.115 31.542 32.600 0.096 0.000 2.985 117 M HN 0.827 nan 8.290 nan 0.000 0.320 118 K N -1.067 119.213 120.400 -0.200 0.000 3.130 118 K HA 0.262 4.582 4.320 0.000 0.000 0.201 118 K C 1.187 177.379 176.600 -0.681 0.000 1.858 118 K CA 0.158 56.231 56.287 -0.356 0.000 1.442 118 K CB -0.221 32.058 32.500 -0.369 0.000 2.171 118 K HN 0.314 nan 8.250 nan 0.000 0.617 119 R N -0.193 119.839 120.500 -0.780 0.000 2.115 119 R HA -0.032 4.308 4.340 0.000 0.000 0.230 119 R C 0.408 176.070 176.300 -1.064 0.000 1.111 119 R CA 1.298 56.724 56.100 -1.123 0.000 0.976 119 R CB 0.135 29.889 30.300 -0.912 0.000 0.870 119 R HN 0.251 nan 8.270 nan 0.000 0.445 120 W N -0.348 120.805 121.300 -0.245 0.000 2.007 120 W HA 0.260 4.920 4.660 -0.000 0.000 0.301 120 W C -0.066 176.444 176.519 -0.015 0.000 0.887 120 W CA -0.867 56.366 57.345 -0.186 0.000 1.625 120 W CB 0.126 29.273 29.460 -0.523 0.000 1.078 120 W HN 0.048 nan 8.180 nan 0.000 0.502 121 N N 0.809 119.592 118.700 0.137 0.000 2.685 121 N HA -0.262 4.478 4.740 0.000 0.000 0.251 121 N C 0.186 175.877 175.510 0.301 0.000 1.020 121 N CA 0.804 53.951 53.050 0.161 0.000 0.762 121 N CB -1.195 37.375 38.487 0.138 0.000 0.958 121 N HN 0.022 nan 8.380 nan 0.000 0.539 122 F N -0.063 119.965 119.950 0.130 0.000 2.472 122 F HA 0.113 4.640 4.527 0.000 0.000 0.285 122 F C 1.916 177.758 175.800 0.069 0.000 1.249 122 F CA 0.411 58.477 58.000 0.110 0.000 1.314 122 F CB -0.383 38.692 39.000 0.125 0.000 1.341 122 F HN 0.139 nan 8.300 nan 0.000 0.517 123 A N -0.064 122.828 122.820 0.119 0.000 1.909 123 A HA 0.493 4.813 4.320 0.000 0.000 0.209 123 A C 1.287 178.914 177.584 0.072 0.000 1.247 123 A CA 1.154 53.210 52.037 0.031 0.000 0.660 123 A CB -0.989 17.962 19.000 -0.081 0.000 0.910 123 A HN 1.492 nan 8.150 nan 0.000 0.465 124 G N -1.828 107.020 108.800 0.081 0.000 2.488 124 G HA2 0.316 4.276 3.960 0.000 0.000 0.237 124 G HA3 0.316 4.276 3.960 0.000 0.000 0.237 124 G C 0.456 175.399 174.900 0.072 0.000 1.209 124 G CA -0.130 45.041 45.100 0.120 0.000 0.929 124 G HN 1.664 nan 8.290 nan 0.000 0.578 125 G N -0.463 108.390 108.800 0.088 0.000 2.788 125 G HA2 0.790 4.750 3.960 0.000 0.000 0.293 125 G HA3 0.790 4.750 3.960 0.000 0.000 0.293 125 G C -3.124 171.834 174.900 0.097 0.000 1.305 125 G CA -0.601 44.539 45.100 0.067 0.000 1.005 125 G HN 0.663 nan 8.290 nan 0.000 0.496 126 P HA 0.329 nan 4.420 nan 0.000 0.292 126 P C -0.409 177.020 177.300 0.215 0.000 1.326 126 P CA -0.422 62.740 63.100 0.105 0.000 0.787 126 P CB 1.685 33.426 31.700 0.069 0.000 0.903 127 D N 0.454 120.916 120.400 0.102 0.000 2.280 127 D HA -0.103 4.537 4.640 0.000 0.000 0.206 127 D C 0.555 176.919 176.300 0.107 0.000 0.988 127 D CA 1.537 55.536 54.000 -0.002 0.000 0.886 127 D CB 0.077 40.832 40.800 -0.075 0.000 0.914 127 D HN 0.415 nan 8.370 nan 0.000 0.473 128 S N -2.939 112.826 115.700 0.108 0.000 2.552 128 S HA 0.556 5.026 4.470 0.000 0.000 0.272 128 S C -0.235 174.437 174.600 0.120 0.000 1.150 128 S CA -0.605 57.669 58.200 0.124 0.000 0.849 128 S CB 1.671 64.888 63.200 0.028 0.000 1.113 128 S HN 0.341 nan 8.310 nan 0.000 0.458 129 H N 0.362 119.478 119.070 0.076 0.000 4.651 129 H HA -0.153 4.403 4.556 -0.000 0.000 0.078 129 H C 1.224 176.571 175.328 0.031 0.000 0.628 129 H CA 0.499 56.571 56.048 0.040 0.000 0.902 129 H CB -1.542 28.240 29.762 0.033 0.000 0.406 129 H HN 0.907 nan 8.280 nan 0.000 0.815 130 G N 1.284 110.196 108.800 0.187 0.000 2.792 130 G HA2 0.430 4.390 3.960 0.000 0.000 0.147 130 G HA3 0.430 4.390 3.960 0.000 0.000 0.147 130 G C 0.625 175.557 174.900 0.054 0.000 1.838 130 G CA 0.778 45.926 45.100 0.081 0.000 0.980 130 G HN 0.600 nan 8.290 nan 0.000 0.436 131 A N -2.678 120.147 122.820 0.010 0.000 2.621 131 A HA 0.605 4.925 4.320 0.000 0.000 0.267 131 A C 0.852 178.443 177.584 0.011 0.000 1.506 131 A CA 0.294 52.325 52.037 -0.010 0.000 0.873 131 A CB 0.443 19.402 19.000 -0.067 0.000 1.577 131 A HN 0.729 nan 8.150 nan 0.000 0.536 132 H N -2.117 116.830 119.070 -0.205 0.000 3.794 132 H HA 0.265 4.821 4.556 0.000 0.000 0.258 132 H C 0.060 175.139 175.328 -0.415 0.000 1.120 132 H CA 0.066 55.958 56.048 -0.261 0.000 1.166 132 H CB 0.503 30.291 29.762 0.044 0.000 1.517 132 H HN 0.569 nan 8.280 nan 0.000 0.615 133 K N 2.011 122.243 120.400 -0.280 0.000 2.675 133 K HA 0.180 4.500 4.320 0.000 0.000 0.213 133 K C -0.032 176.269 176.600 -0.498 0.000 1.074 133 K CA -0.006 56.109 56.287 -0.287 0.000 1.172 133 K CB 0.369 32.782 32.500 -0.145 0.000 0.927 133 K HN 0.270 nan 8.250 nan 0.000 0.471 134 I N -2.440 117.766 120.570 -0.607 0.000 2.841 134 I HA 0.106 4.276 4.170 0.000 0.000 0.324 134 I C 0.248 176.148 176.117 -0.360 0.000 1.483 134 I CA -0.334 60.609 61.300 -0.594 0.000 0.835 134 I CB -0.939 36.836 38.000 -0.375 0.000 1.771 134 I HN 0.108 nan 8.210 nan 0.000 0.590 135 H N 2.443 121.437 119.070 -0.128 0.000 2.436 135 H HA 0.213 4.769 4.556 0.000 0.000 0.294 135 H C 0.671 176.021 175.328 0.036 0.000 1.048 135 H CA 1.026 57.044 56.048 -0.049 0.000 1.353 135 H CB 0.606 30.316 29.762 -0.087 0.000 1.414 135 H HN 0.470 nan 8.280 nan 0.000 0.536 136 R N 0.433 121.078 120.500 0.242 0.000 2.690 136 R HA 0.215 4.555 4.340 0.000 0.000 0.419 136 R C -0.328 176.167 176.300 0.326 0.000 1.090 136 R CA -0.113 56.135 56.100 0.247 0.000 1.064 136 R CB 0.669 31.069 30.300 0.167 0.000 1.391 136 R HN 0.344 nan 8.270 nan 0.000 0.586 137 H N 0.776 119.889 119.070 0.071 0.000 2.508 137 H HA 0.163 4.719 4.556 0.000 0.000 0.344 137 H C -1.280 174.139 175.328 0.152 0.000 1.192 137 H CA -2.275 53.825 56.048 0.086 0.000 1.290 137 H CB 1.585 31.372 29.762 0.042 0.000 1.571 137 H HN -0.068 nan 8.280 nan 0.000 0.555 138 P HA -0.136 nan 4.420 nan 0.000 0.226 138 P C 1.029 178.463 177.300 0.223 0.000 1.146 138 P CA 1.519 64.826 63.100 0.345 0.000 0.773 138 P CB 0.456 32.312 31.700 0.260 0.000 0.772 139 G N -0.191 108.701 108.800 0.153 0.000 4.163 139 G HA2 -0.273 3.687 3.960 0.000 0.000 0.300 139 G HA3 -0.273 3.687 3.960 0.000 0.000 0.300 139 G C 0.196 175.131 174.900 0.059 0.000 1.488 139 G CA 0.397 45.536 45.100 0.066 0.000 1.052 139 G HN 0.746 nan 8.290 nan 0.000 0.687 140 S N -0.598 115.128 115.700 0.044 0.000 2.811 140 S HA 0.804 5.274 4.470 0.000 0.000 0.311 140 S C 0.917 175.540 174.600 0.039 0.000 1.152 140 S CA 0.218 58.437 58.200 0.032 0.000 0.864 140 S CB 1.521 64.726 63.200 0.007 0.000 1.226 140 S HN 1.473 nan 8.310 nan 0.000 0.541 141 I N -1.656 118.917 120.570 0.005 0.000 3.557 141 I HA 0.469 4.639 4.170 0.000 0.000 0.259 141 I C 1.045 177.098 176.117 -0.107 0.000 1.108 141 I CA 0.199 61.485 61.300 -0.025 0.000 1.536 141 I CB -0.756 37.225 38.000 -0.031 0.000 1.727 141 I HN 0.670 nan 8.210 nan 0.000 0.408 142 G N 1.154 109.877 108.800 -0.128 0.000 2.940 142 G HA2 0.587 4.547 3.960 0.000 0.000 0.164 142 G HA3 0.587 4.547 3.960 0.000 0.000 0.164 142 G C -0.781 174.066 174.900 -0.087 0.000 1.326 142 G CA -0.399 44.590 45.100 -0.186 0.000 1.020 142 G HN 0.560 nan 8.290 nan 0.000 0.586 143 N N -1.769 116.888 118.700 -0.072 0.000 3.379 143 N HA 0.431 5.171 4.740 0.000 0.000 0.350 143 N C 0.269 175.764 175.510 -0.025 0.000 1.553 143 N CA -1.057 51.976 53.050 -0.028 0.000 0.712 143 N CB 1.096 39.581 38.487 -0.003 0.000 1.880 143 N HN 0.142 nan 8.380 nan 0.000 0.648 144 R N 0.936 121.429 120.500 -0.011 0.000 2.244 144 R HA 0.174 4.514 4.340 0.000 0.000 0.111 144 R C 1.368 177.663 176.300 -0.010 0.000 0.601 144 R CA -0.167 55.927 56.100 -0.009 0.000 1.800 144 R CB -0.530 29.768 30.300 -0.004 0.000 0.620 144 R HN 0.448 nan 8.270 nan 0.000 0.671 145 K N 0.847 121.244 120.400 -0.005 0.000 2.015 145 K HA -0.127 4.193 4.320 0.000 0.000 0.220 145 K C 0.913 177.512 176.600 -0.002 0.000 1.055 145 K CA 2.033 58.318 56.287 -0.004 0.000 0.951 145 K CB -0.964 31.535 32.500 -0.000 0.000 0.725 145 K HN 0.779 nan 8.250 nan 0.000 0.449 146 T N -0.117 114.439 114.554 0.003 0.000 2.767 146 T HA 0.286 4.636 4.350 0.000 0.000 0.288 146 T C -1.355 173.354 174.700 0.016 0.000 0.963 146 T CA -1.639 60.468 62.100 0.011 0.000 1.019 146 T CB 1.898 70.775 68.868 0.016 0.000 0.923 146 T HN -0.001 nan 8.240 nan 0.000 0.468 147 P HA 0.091 nan 4.420 nan 0.000 0.216 147 P C 1.113 178.410 177.300 -0.005 0.000 1.153 147 P CA 1.397 64.508 63.100 0.019 0.000 0.848 147 P CB -0.465 31.257 31.700 0.036 0.000 0.787 148 G N 1.147 109.932 108.800 -0.026 0.000 2.255 148 G HA2 -0.175 3.785 3.960 0.000 0.000 0.239 148 G HA3 -0.175 3.785 3.960 0.000 0.000 0.239 148 G C 0.170 175.048 174.900 -0.037 0.000 1.083 148 G CA 0.275 45.359 45.100 -0.027 0.000 0.826 148 G HN 0.773 nan 8.290 nan 0.000 0.493 149 R N -3.290 117.170 120.500 -0.067 0.000 3.921 149 R HA 0.684 5.024 4.340 0.000 0.000 0.255 149 R C -1.745 174.466 176.300 -0.149 0.000 0.937 149 R CA -0.417 55.638 56.100 -0.074 0.000 0.749 149 R CB 0.632 30.907 30.300 -0.040 0.000 1.816 149 R HN 0.636 nan 8.270 nan 0.000 0.395 150 V N 1.256 121.084 119.914 -0.144 0.000 2.733 150 V HA 0.373 4.493 4.120 0.000 0.000 0.306 150 V C -1.330 174.685 176.094 -0.132 0.000 1.084 150 V CA -0.937 61.219 62.300 -0.240 0.000 0.905 150 V CB 1.686 33.423 31.823 -0.142 0.000 1.010 150 V HN 0.529 nan 8.190 nan 0.000 0.424 151 Y N 2.715 123.013 120.300 -0.003 0.000 2.802 151 Y HA -0.042 4.508 4.550 -0.000 0.000 0.333 151 Y C 1.553 177.447 175.900 -0.009 0.000 1.244 151 Y CA 0.091 58.186 58.100 -0.009 0.000 1.558 151 Y CB -0.051 38.399 38.460 -0.016 0.000 1.233 151 Y HN 0.724 nan 8.280 nan 0.000 0.547 152 K N 2.224 122.706 120.400 0.136 0.000 2.286 152 K HA -0.128 4.192 4.320 0.000 0.000 0.203 152 K C 1.834 178.475 176.600 0.068 0.000 1.045 152 K CA 1.408 57.739 56.287 0.074 0.000 0.935 152 K CB -0.269 32.262 32.500 0.052 0.000 0.737 152 K HN 0.988 nan 8.250 nan 0.000 0.460 153 G N 0.250 109.101 108.800 0.086 0.000 3.042 153 G HA2 -0.078 3.882 3.960 0.000 0.000 0.212 153 G HA3 -0.078 3.882 3.960 0.000 0.000 0.212 153 G C -0.126 174.787 174.900 0.022 0.000 1.166 153 G CA -0.438 44.689 45.100 0.045 0.000 0.767 153 G HN 0.126 nan 8.290 nan 0.000 0.546 154 K N 1.913 122.352 120.400 0.066 0.000 2.473 154 K HA 0.020 4.340 4.320 0.000 0.000 0.277 154 K C 0.439 176.999 176.600 -0.067 0.000 1.052 154 K CA 0.268 56.571 56.287 0.026 0.000 1.114 154 K CB 0.095 32.621 32.500 0.043 0.000 0.869 154 K HN 0.114 nan 8.250 nan 0.000 0.481 155 K N 4.641 124.879 120.400 -0.270 0.000 2.401 155 K HA 0.184 4.504 4.320 0.000 0.000 0.278 155 K C -0.198 176.288 176.600 -0.189 0.000 1.018 155 K CA 0.512 56.470 56.287 -0.548 0.000 0.981 155 K CB 0.554 31.959 32.500 -1.825 0.000 0.933 155 K HN 0.534 nan 8.250 nan 0.000 0.477 156 M N 1.321 121.062 119.600 0.234 0.000 2.490 156 M HA 0.244 4.724 4.480 0.000 0.000 0.286 156 M C -0.925 175.545 176.300 0.285 0.000 1.185 156 M CA -0.939 54.482 55.300 0.201 0.000 0.912 156 M CB 2.033 34.705 32.600 0.120 0.000 1.744 156 M HN 0.684 nan 8.290 nan 0.000 0.494 157 A N 1.344 124.280 122.820 0.194 0.000 2.624 157 A HA 0.469 4.789 4.320 0.000 0.000 0.231 157 A C 0.601 178.360 177.584 0.291 0.000 1.034 157 A CA 1.346 53.508 52.037 0.208 0.000 0.754 157 A CB -0.501 18.611 19.000 0.187 0.000 0.953 157 A HN 1.127 nan 8.150 nan 0.000 0.509 158 G N 0.340 109.294 108.800 0.257 0.000 2.435 158 G HA2 0.412 4.372 3.960 0.000 0.000 0.296 158 G HA3 0.412 4.372 3.960 0.000 0.000 0.296 158 G C -0.860 173.965 174.900 -0.125 0.000 1.240 158 G CA -0.254 44.719 45.100 -0.213 0.000 0.872 158 G HN 1.087 nan 8.290 nan 0.000 0.480 159 H N -0.450 118.445 119.070 -0.291 0.000 2.652 159 H HA 0.508 5.064 4.556 0.000 0.000 0.349 159 H C -1.592 173.748 175.328 0.020 0.000 1.099 159 H CA 0.406 56.391 56.048 -0.105 0.000 1.417 159 H CB 1.138 30.813 29.762 -0.145 0.000 1.457 159 H HN 0.519 nan 8.280 nan 0.000 0.568 160 Y N 4.248 124.406 120.300 -0.237 0.000 2.278 160 Y HA 0.422 4.972 4.550 0.000 0.000 0.328 160 Y C -0.693 175.121 175.900 -0.143 0.000 1.166 160 Y CA 0.411 58.429 58.100 -0.137 0.000 1.211 160 Y CB 0.429 38.758 38.460 -0.219 0.000 1.167 160 Y HN 0.926 nan 8.280 nan 0.000 0.434 161 G N 2.343 111.004 108.800 -0.232 0.000 2.512 161 G HA2 0.443 4.403 3.960 0.000 0.000 0.181 161 G HA3 0.443 4.403 3.960 0.000 0.000 0.181 161 G C -0.768 174.075 174.900 -0.096 0.000 1.173 161 G CA -0.220 44.755 45.100 -0.208 0.000 0.988 161 G HN 1.265 nan 8.290 nan 0.000 0.485 162 A N 0.687 123.492 122.820 -0.026 0.000 2.355 162 A HA 0.370 4.690 4.320 0.000 0.000 0.309 162 A C 0.594 178.151 177.584 -0.044 0.000 0.864 162 A CA 2.352 54.375 52.037 -0.023 0.000 1.274 162 A CB -1.371 17.637 19.000 0.015 0.000 0.690 162 A HN 1.713 nan 8.150 nan 0.000 0.335 163 E N 0.994 121.152 120.200 -0.069 0.000 2.403 163 E HA 0.359 4.709 4.350 0.000 0.000 0.280 163 E C -0.484 176.078 176.600 -0.064 0.000 1.101 163 E CA -1.141 55.217 56.400 -0.070 0.000 0.856 163 E CB 0.558 30.208 29.700 -0.084 0.000 1.303 163 E HN 0.519 nan 8.360 nan 0.000 0.441 164 R N 1.423 121.893 120.500 -0.051 0.000 2.637 164 R HA 0.123 4.463 4.340 0.000 0.000 0.331 164 R C -0.880 175.394 176.300 -0.044 0.000 1.166 164 R CA 0.180 56.255 56.100 -0.041 0.000 0.993 164 R CB -0.241 30.041 30.300 -0.031 0.000 1.012 164 R HN 0.310 nan 8.270 nan 0.000 0.461 165 V N 4.388 124.273 119.914 -0.049 0.000 2.347 165 V HA 0.240 4.360 4.120 0.000 0.000 0.280 165 V C 0.184 176.255 176.094 -0.039 0.000 1.021 165 V CA -0.606 61.664 62.300 -0.050 0.000 0.847 165 V CB 1.612 33.396 31.823 -0.066 0.000 0.990 165 V HN 0.763 nan 8.190 nan 0.000 0.444 166 T N 2.449 116.984 114.554 -0.031 0.000 2.829 166 T HA 0.760 5.110 4.350 0.000 0.000 0.280 166 T C -0.411 174.274 174.700 -0.026 0.000 0.999 166 T CA -0.642 61.442 62.100 -0.026 0.000 0.983 166 T CB 1.998 70.854 68.868 -0.019 0.000 0.968 166 T HN 0.416 nan 8.240 nan 0.000 0.446 167 V N 3.123 123.019 119.914 -0.030 0.000 3.284 167 V HA 0.880 5.000 4.120 0.000 0.000 0.309 167 V C -0.860 175.215 176.094 -0.031 0.000 1.190 167 V CA -1.171 61.112 62.300 -0.029 0.000 1.038 167 V CB 1.994 33.796 31.823 -0.035 0.000 1.198 167 V HN 1.089 nan 8.190 nan 0.000 0.465 168 M N 0.316 119.897 119.600 -0.032 0.000 3.213 168 M HA 0.449 4.929 4.480 0.000 0.000 0.278 168 M C -0.056 176.221 176.300 -0.039 0.000 1.332 168 M CA -0.632 54.648 55.300 -0.035 0.000 0.810 168 M CB 1.739 34.325 32.600 -0.023 0.000 1.676 168 M HN 0.629 nan 8.290 nan 0.000 0.463 169 N N 0.564 119.241 118.700 -0.039 0.000 2.666 169 N HA -0.185 4.555 4.740 0.000 0.000 0.249 169 N C -1.503 173.979 175.510 -0.048 0.000 1.063 169 N CA 0.495 53.521 53.050 -0.039 0.000 0.750 169 N CB -1.413 37.058 38.487 -0.026 0.000 0.992 169 N HN 0.282 nan 8.380 nan 0.000 0.542 170 L N 0.669 121.853 121.223 -0.066 0.000 2.360 170 L HA 0.124 4.464 4.340 0.000 0.000 0.276 170 L C 1.019 177.841 176.870 -0.080 0.000 1.121 170 L CA 0.277 55.075 54.840 -0.070 0.000 0.845 170 L CB 0.577 42.587 42.059 -0.081 0.000 1.143 170 L HN 0.139 nan 8.230 nan 0.000 0.452 171 E N 2.471 122.635 120.200 -0.059 0.000 2.341 171 E HA 0.055 4.405 4.350 0.000 0.000 0.256 171 E C -0.686 175.874 176.600 -0.067 0.000 1.125 171 E CA -0.300 56.069 56.400 -0.053 0.000 0.939 171 E CB 0.591 30.271 29.700 -0.034 0.000 0.991 171 E HN 0.305 nan 8.360 nan 0.000 0.458 172 V N 5.545 125.409 119.914 -0.084 0.000 2.450 172 V HA -0.004 4.116 4.120 0.000 0.000 0.281 172 V C 0.559 176.629 176.094 -0.040 0.000 1.019 172 V CA 0.063 62.307 62.300 -0.093 0.000 1.062 172 V CB 0.377 32.133 31.823 -0.112 0.000 0.979 172 V HN 0.342 nan 8.190 nan 0.000 0.477 173 V N 3.070 122.963 119.914 -0.034 0.000 3.234 173 V HA 0.412 4.532 4.120 0.000 0.000 0.317 173 V C 0.243 176.336 176.094 -0.002 0.000 1.147 173 V CA -1.084 61.207 62.300 -0.015 0.000 1.037 173 V CB 1.610 33.421 31.823 -0.021 0.000 1.148 173 V HN 0.845 nan 8.190 nan 0.000 0.455 174 D N 1.110 121.514 120.400 0.005 0.000 6.363 174 D HA -0.161 4.479 4.640 0.000 0.000 0.146 174 D C -0.618 175.694 176.300 0.020 0.000 1.113 174 D CA 0.957 54.965 54.000 0.013 0.000 0.737 174 D CB 0.011 40.816 40.800 0.007 0.000 1.417 174 D HN 0.535 nan 8.370 nan 0.000 0.812 175 V N 6.047 125.982 119.914 0.035 0.000 2.448 175 V HA 0.482 4.602 4.120 0.000 0.000 0.295 175 V C -0.022 176.098 176.094 0.043 0.000 1.025 175 V CA -0.852 61.479 62.300 0.051 0.000 0.859 175 V CB 1.432 33.308 31.823 0.088 0.000 0.988 175 V HN 0.438 nan 8.190 nan 0.000 0.431 176 I N 9.994 130.588 120.570 0.039 0.000 2.328 176 I HA 0.406 4.576 4.170 0.000 0.000 0.287 176 I C -1.372 174.762 176.117 0.029 0.000 1.012 176 I CA -1.775 59.542 61.300 0.029 0.000 1.195 176 I CB 2.231 40.245 38.000 0.023 0.000 1.350 176 I HN 0.543 nan 8.210 nan 0.000 0.464 177 P HA -0.077 nan 4.420 nan 0.000 0.218 177 P C 1.051 178.356 177.300 0.009 0.000 1.152 177 P CA 1.096 64.205 63.100 0.015 0.000 0.826 177 P CB 0.536 32.242 31.700 0.010 0.000 0.790 178 E N 0.344 120.549 120.200 0.008 0.000 2.086 178 E HA -0.228 4.122 4.350 0.000 0.000 0.205 178 E C 1.995 178.598 176.600 0.004 0.000 1.027 178 E CA 1.785 58.188 56.400 0.005 0.000 0.830 178 E CB -0.623 29.081 29.700 0.007 0.000 0.751 178 E HN 0.234 nan 8.360 nan 0.000 0.456 179 E N -1.018 119.187 120.200 0.009 0.000 2.431 179 E HA 0.084 4.434 4.350 0.000 0.000 0.200 179 E C -0.525 176.082 176.600 0.012 0.000 0.995 179 E CA 0.128 56.533 56.400 0.009 0.000 0.915 179 E CB 0.467 30.174 29.700 0.013 0.000 0.930 179 E HN 0.131 nan 8.360 nan 0.000 0.496 180 N N 0.427 119.137 118.700 0.017 0.000 2.917 180 N HA -0.125 4.615 4.740 0.000 0.000 0.252 180 N C -0.628 174.908 175.510 0.044 0.000 1.097 180 N CA 0.322 53.386 53.050 0.023 0.000 0.669 180 N CB -1.249 37.239 38.487 0.002 0.000 0.957 180 N HN 0.054 nan 8.380 nan 0.000 0.566 181 L N 0.013 121.265 121.223 0.049 0.000 2.644 181 L HA 0.711 5.051 4.340 0.000 0.000 0.213 181 L C 0.624 177.537 176.870 0.071 0.000 1.622 181 L CA -0.170 54.704 54.840 0.056 0.000 2.969 181 L CB -1.163 40.919 42.059 0.037 0.000 2.760 181 L HN 0.345 nan 8.230 nan 0.000 0.871 182 L N 0.362 121.616 121.223 0.052 0.000 5.710 182 L HA 0.151 4.491 4.340 0.000 0.000 0.234 182 L C -2.073 174.802 176.870 0.009 0.000 1.226 182 L CA -0.070 54.798 54.840 0.048 0.000 0.687 182 L CB -0.498 41.607 42.059 0.076 0.000 1.408 182 L HN 0.138 nan 8.230 nan 0.000 0.165 183 L N 5.497 126.717 121.223 -0.005 0.000 2.325 183 L HA 0.954 5.294 4.340 0.000 0.000 0.278 183 L C -0.015 176.827 176.870 -0.046 0.000 1.023 183 L CA -0.498 54.328 54.840 -0.024 0.000 0.811 183 L CB 1.839 43.886 42.059 -0.021 0.000 1.249 183 L HN 0.510 nan 8.230 nan 0.000 0.431 184 V N 0.003 119.885 119.914 -0.053 0.000 3.181 184 V HA 0.507 4.627 4.120 0.000 0.000 0.308 184 V C 0.304 176.366 176.094 -0.055 0.000 1.214 184 V CA -1.252 61.009 62.300 -0.064 0.000 1.053 184 V CB 1.773 33.547 31.823 -0.083 0.000 1.069 184 V HN 0.438 nan 8.190 nan 0.000 0.441 185 K N 1.703 122.071 120.400 -0.054 0.000 3.271 185 K HA 0.093 4.413 4.320 0.000 0.000 0.281 185 K C 1.629 178.204 176.600 -0.042 0.000 1.000 185 K CA 0.840 57.101 56.287 -0.045 0.000 1.087 185 K CB -0.969 31.508 32.500 -0.040 0.000 1.214 185 K HN 1.300 nan 8.250 nan 0.000 0.313 186 G N 1.020 109.794 108.800 -0.043 0.000 2.355 186 G HA2 -0.415 3.545 3.960 0.000 0.000 0.264 186 G HA3 -0.415 3.545 3.960 0.000 0.000 0.264 186 G C 0.874 175.754 174.900 -0.034 0.000 1.002 186 G CA 1.094 46.171 45.100 -0.038 0.000 0.655 186 G HN 0.556 nan 8.290 nan 0.000 0.567 187 A N -0.240 122.559 122.820 -0.034 0.000 2.281 187 A HA 0.542 4.862 4.320 0.000 0.000 0.231 187 A C 1.027 178.591 177.584 -0.034 0.000 1.317 187 A CA 0.742 52.761 52.037 -0.030 0.000 0.959 187 A CB -0.096 18.887 19.000 -0.027 0.000 0.900 187 A HN 1.342 nan 8.150 nan 0.000 0.497 188 V N 1.794 121.686 119.914 -0.037 0.000 2.508 188 V HA 0.235 4.355 4.120 0.000 0.000 0.281 188 V C -1.206 174.866 176.094 -0.036 0.000 1.041 188 V CA -1.827 60.449 62.300 -0.040 0.000 1.016 188 V CB 1.090 32.888 31.823 -0.041 0.000 0.984 188 V HN 0.489 nan 8.190 nan 0.000 0.478 189 P HA 0.314 nan 4.420 nan 0.000 0.338 189 P C 0.562 177.837 177.300 -0.041 0.000 1.428 189 P CA 1.004 64.079 63.100 -0.041 0.000 0.867 189 P CB -0.191 31.482 31.700 -0.045 0.000 2.125 190 G N -0.286 108.486 108.800 -0.046 0.000 2.907 190 G HA2 -0.145 3.815 3.960 0.000 0.000 0.242 190 G HA3 -0.145 3.815 3.960 0.000 0.000 0.242 190 G C -2.314 172.563 174.900 -0.039 0.000 1.448 190 G CA -0.023 45.050 45.100 -0.046 0.000 0.911 190 G HN 0.566 nan 8.290 nan 0.000 0.553 191 P HA 0.146 nan 4.420 nan 0.000 0.320 191 P C -0.007 177.277 177.300 -0.027 0.000 1.402 191 P CA 0.020 63.103 63.100 -0.029 0.000 0.873 191 P CB 0.810 32.493 31.700 -0.028 0.000 2.179 192 N N -1.018 117.668 118.700 -0.023 0.000 2.804 192 N HA 0.435 5.175 4.740 0.000 0.000 0.251 192 N C -0.740 174.758 175.510 -0.020 0.000 1.250 192 N CA -0.203 52.835 53.050 -0.020 0.000 0.820 192 N CB 0.076 38.555 38.487 -0.014 0.000 1.156 192 N HN 0.682 nan 8.380 nan 0.000 0.512 193 G N 1.149 109.931 108.800 -0.029 0.000 2.798 193 G HA2 -0.012 3.948 3.960 0.000 0.000 0.167 193 G HA3 -0.012 3.948 3.960 0.000 0.000 0.167 193 G C -0.150 174.716 174.900 -0.057 0.000 1.082 193 G CA -0.427 44.653 45.100 -0.034 0.000 0.905 193 G HN 0.662 nan 8.290 nan 0.000 0.514 194 G N -0.880 107.874 108.800 -0.076 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 0.020 174.838 174.900 -0.136 0.000 1.386 194 G CA -0.554 44.490 45.100 -0.093 0.000 0.959 194 G HN 1.472 nan 8.290 nan 0.000 0.522 195 L N 0.333 121.480 121.223 -0.128 0.000 2.628 195 L HA 0.408 4.748 4.340 0.000 0.000 0.274 195 L C -0.616 176.186 176.870 -0.113 0.000 1.209 195 L CA 0.405 55.161 54.840 -0.140 0.000 0.930 195 L CB 0.255 42.260 42.059 -0.090 0.000 1.183 195 L HN 0.170 nan 8.230 nan 0.000 0.492 196 V N 7.560 127.399 119.914 -0.125 0.000 2.555 196 V HA 0.294 4.414 4.120 0.000 0.000 0.283 196 V C -0.106 175.969 176.094 -0.032 0.000 1.020 196 V CA -0.458 61.799 62.300 -0.072 0.000 0.883 196 V CB 1.024 32.806 31.823 -0.068 0.000 1.030 196 V HN 0.803 nan 8.190 nan 0.000 0.448 197 I N 2.618 123.183 120.570 -0.008 0.000 2.331 197 I HA 0.805 4.975 4.170 0.000 0.000 0.292 197 I C -0.719 175.419 176.117 0.034 0.000 0.998 197 I CA -0.509 60.811 61.300 0.034 0.000 1.267 197 I CB 1.750 39.776 38.000 0.044 0.000 1.386 197 I HN 0.235 nan 8.210 nan 0.000 0.476 198 V N 7.318 127.275 119.914 0.072 0.000 2.435 198 V HA 0.523 4.643 4.120 0.000 0.000 0.290 198 V C 0.458 176.618 176.094 0.111 0.000 1.030 198 V CA -0.413 61.912 62.300 0.043 0.000 0.881 198 V CB 1.442 33.267 31.823 0.003 0.000 0.983 198 V HN 0.899 nan 8.190 nan 0.000 0.445 199 R N 2.498 123.016 120.500 0.030 0.000 2.495 199 R HA 0.639 4.979 4.340 0.000 0.000 0.109 199 R C -0.752 175.574 176.300 0.043 0.000 1.362 199 R CA -0.586 55.548 56.100 0.057 0.000 1.165 199 R CB 0.481 30.790 30.300 0.014 0.000 1.003 199 R HN 0.733 nan 8.270 nan 0.000 0.412 200 E N 0.887 121.088 120.200 0.001 0.000 2.481 200 E HA 0.112 4.462 4.350 0.000 0.000 0.301 200 E C -1.318 175.272 176.600 -0.016 0.000 0.948 200 E CA -0.437 55.959 56.400 -0.007 0.000 0.804 200 E CB 0.727 30.454 29.700 0.045 0.000 1.265 200 E HN 0.263 nan 8.360 nan 0.000 0.406 201 T N 2.669 117.207 114.554 -0.027 0.000 2.923 201 T HA -0.002 4.348 4.350 0.000 0.000 0.320 201 T C 0.056 174.751 174.700 -0.008 0.000 1.074 201 T CA 0.357 62.446 62.100 -0.019 0.000 1.131 201 T CB 0.105 68.960 68.868 -0.021 0.000 1.058 201 T HN 0.238 nan 8.240 nan 0.000 0.535 202 K N 2.283 122.680 120.400 -0.005 0.000 2.319 202 K HA 0.231 4.551 4.320 0.000 0.000 0.237 202 K C 0.670 177.271 176.600 0.000 0.000 1.113 202 K CA -0.308 55.979 56.287 0.000 0.000 1.072 202 K CB 0.542 33.044 32.500 0.004 0.000 1.734 202 K HN 0.481 nan 8.250 nan 0.000 0.429 203 K N -0.431 119.969 120.400 -0.000 0.000 2.402 203 K HA 0.370 4.690 4.320 0.000 0.000 0.204 203 K C 0.752 177.354 176.600 0.003 0.000 1.056 203 K CA 0.476 56.763 56.287 0.000 0.000 1.069 203 K CB 0.901 33.400 32.500 -0.002 0.000 0.888 203 K HN 0.156 nan 8.250 nan 0.000 0.546 204 A N -0.272 122.550 122.820 0.004 0.000 1.621 204 A HA 0.785 5.105 4.320 0.000 0.000 0.212 204 A C 0.114 177.702 177.584 0.008 0.000 1.760 204 A CA 0.381 52.422 52.037 0.006 0.000 1.251 204 A CB 0.276 19.279 19.000 0.006 0.000 1.168 204 A HN 0.501 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