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 3oh5_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 0.000 175.905 176.300 -0.658 0.000 1.140 1 M CA 0.000 55.154 55.300 -0.243 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 K N 1.166 120.927 120.400 -1.064 0.000 4.787 2 K HA 0.051 4.371 4.320 -0.000 0.000 0.332 2 K C 0.496 176.707 176.600 -0.648 0.000 0.668 2 K CA 1.070 56.737 56.287 -1.033 0.000 0.811 2 K CB -1.539 30.678 32.500 -0.473 0.000 2.057 2 K HN 0.478 nan 8.250 nan 0.000 0.333 3 G N 1.819 110.214 108.800 -0.675 0.000 2.511 3 G HA2 0.862 4.822 3.960 -0.000 0.000 0.318 3 G HA3 0.862 4.822 3.960 -0.000 0.000 0.318 3 G C -1.126 173.768 174.900 -0.011 0.000 1.210 3 G CA -0.821 44.205 45.100 -0.125 0.000 0.969 3 G HN 0.488 nan 8.290 nan 0.000 0.484 4 I N -0.315 120.278 120.570 0.040 0.000 2.771 4 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 4 I C -1.047 175.045 176.117 -0.041 0.000 1.527 4 I CA -0.904 60.412 61.300 0.026 0.000 1.024 4 I CB 1.844 39.855 38.000 0.019 0.000 1.388 4 I HN 0.385 nan 8.210 nan 0.000 0.447 5 L N 5.568 126.704 121.223 -0.144 0.000 2.439 5 L HA 0.891 5.231 4.340 -0.000 0.000 0.259 5 L C 0.584 177.021 176.870 -0.722 0.000 1.129 5 L CA -0.281 54.304 54.840 -0.424 0.000 0.803 5 L CB 1.015 42.759 42.059 -0.526 0.000 1.161 5 L HN 0.777 nan 8.230 nan 0.000 0.462 6 G N -0.108 108.179 108.800 -0.855 0.000 2.488 6 G HA2 0.533 4.493 3.960 -0.000 0.000 0.301 6 G HA3 0.533 4.493 3.960 -0.000 0.000 0.301 6 G C -1.614 173.119 174.900 -0.278 0.000 1.339 6 G CA -0.341 44.391 45.100 -0.613 0.000 0.803 6 G HN 0.558 nan 8.290 nan 0.000 0.482 7 V N -1.961 117.960 119.914 0.012 0.000 2.735 7 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 7 V C 0.030 176.142 176.094 0.030 0.000 1.061 7 V CA -1.306 61.021 62.300 0.046 0.000 0.913 7 V CB 1.651 33.551 31.823 0.128 0.000 1.005 7 V HN 0.993 nan 8.190 nan 0.000 0.428 8 K N 2.540 122.946 120.400 0.009 0.000 2.378 8 K HA 0.345 4.665 4.320 -0.000 0.000 0.288 8 K C 0.711 177.320 176.600 0.015 0.000 1.057 8 K CA 0.244 56.533 56.287 0.003 0.000 0.971 8 K CB 1.477 33.971 32.500 -0.010 0.000 0.975 8 K HN 0.935 nan 8.250 nan 0.000 0.475 9 V N 1.804 121.728 119.914 0.016 0.000 2.575 9 V HA 0.427 4.547 4.120 -0.000 0.000 0.242 9 V C 0.698 176.795 176.094 0.006 0.000 1.045 9 V CA 1.340 63.651 62.300 0.017 0.000 1.065 9 V CB -0.374 31.463 31.823 0.024 0.000 0.717 9 V HN 0.945 nan 8.190 nan 0.000 0.467 10 G N 0.241 109.040 108.800 -0.001 0.000 2.317 10 G HA2 0.438 4.398 3.960 -0.000 0.000 0.293 10 G HA3 0.438 4.398 3.960 -0.000 0.000 0.293 10 G C -1.171 173.720 174.900 -0.015 0.000 1.287 10 G CA -0.514 44.581 45.100 -0.008 0.000 0.850 10 G HN 0.721 nan 8.290 nan 0.000 0.515 11 M N -0.434 119.155 119.600 -0.020 0.000 2.716 11 M HA 0.920 5.400 4.480 -0.000 0.000 0.307 11 M C -0.078 176.204 176.300 -0.031 0.000 1.223 11 M CA -0.795 54.488 55.300 -0.028 0.000 0.871 11 M CB 2.079 34.659 32.600 -0.034 0.000 1.739 11 M HN 0.950 nan 8.290 nan 0.000 0.475 12 T N -1.518 113.010 114.554 -0.044 0.000 2.648 12 T HA 0.628 4.978 4.350 -0.000 0.000 0.304 12 T C -1.025 173.621 174.700 -0.090 0.000 1.312 12 T CA -1.340 60.727 62.100 -0.055 0.000 1.023 12 T CB 1.638 70.479 68.868 -0.045 0.000 1.612 12 T HN 0.959 nan 8.240 nan 0.000 0.487 13 R N 0.124 120.544 120.500 -0.134 0.000 2.828 13 R HA 0.905 5.245 4.340 -0.000 0.000 0.264 13 R C -0.488 175.643 176.300 -0.283 0.000 1.022 13 R CA -1.073 54.892 56.100 -0.225 0.000 1.021 13 R CB 1.258 31.375 30.300 -0.305 0.000 1.163 13 R HN 0.883 nan 8.270 nan 0.000 0.494 14 I N -2.795 117.571 120.570 -0.341 0.000 3.445 14 I HA 0.661 4.831 4.170 -0.000 0.000 0.303 14 I C -1.255 174.530 176.117 -0.553 0.000 1.129 14 I CA -1.459 59.660 61.300 -0.302 0.000 0.989 14 I CB 1.765 39.708 38.000 -0.096 0.000 1.314 14 I HN 0.404 nan 8.210 nan 0.000 0.488 15 F N 0.514 120.463 119.950 -0.002 0.000 2.532 15 F HA 0.684 5.211 4.527 -0.000 0.000 0.321 15 F C -0.004 175.795 175.800 -0.002 0.000 1.089 15 F CA -0.549 57.450 58.000 -0.002 0.000 0.926 15 F CB 1.888 40.888 39.000 -0.001 0.000 1.168 15 F HN 0.249 nan 8.300 nan 0.000 0.459 16 R N 1.872 122.474 120.500 0.170 0.000 2.483 16 R HA 0.248 4.588 4.340 -0.000 0.000 0.303 16 R C -0.466 175.884 176.300 0.083 0.000 0.987 16 R CA -0.392 55.765 56.100 0.094 0.000 0.881 16 R CB 1.684 32.010 30.300 0.044 0.000 1.177 16 R HN 0.898 nan 8.270 nan 0.000 0.451 17 D N 1.475 121.914 120.400 0.065 0.000 4.565 17 D HA -0.277 4.362 4.640 -0.000 0.000 0.225 17 D C -0.194 176.140 176.300 0.056 0.000 0.678 17 D CA 2.401 56.429 54.000 0.047 0.000 1.701 17 D CB -0.491 40.330 40.800 0.036 0.000 1.028 17 D HN 0.667 nan 8.370 nan 0.000 0.400 18 D N -0.872 119.571 120.400 0.071 0.000 2.969 18 D HA 0.175 4.815 4.640 -0.000 0.000 0.317 18 D C -0.719 175.653 176.300 0.120 0.000 1.650 18 D CA -0.106 53.941 54.000 0.080 0.000 0.789 18 D CB 0.270 41.091 40.800 0.035 0.000 1.277 18 D HN 0.568 nan 8.370 nan 0.000 0.463 19 R N -0.536 120.048 120.500 0.140 0.000 2.740 19 R HA 0.884 5.224 4.340 -0.000 0.000 0.282 19 R C -0.613 175.766 176.300 0.132 0.000 0.969 19 R CA -0.969 55.205 56.100 0.125 0.000 0.918 19 R CB 1.811 32.146 30.300 0.058 0.000 1.175 19 R HN -0.116 nan 8.270 nan 0.000 0.464 20 A N 2.084 124.943 122.820 0.066 0.000 2.309 20 A HA 0.515 4.835 4.320 -0.000 0.000 0.298 20 A C -0.118 177.362 177.584 -0.174 0.000 1.165 20 A CA -0.690 51.234 52.037 -0.187 0.000 0.821 20 A CB 1.192 20.058 19.000 -0.223 0.000 1.102 20 A HN 0.773 nan 8.150 nan 0.000 0.500 21 V N 1.021 120.793 119.914 -0.238 0.000 2.444 21 V HA 0.690 4.810 4.120 -0.000 0.000 0.294 21 V C -2.871 173.133 176.094 -0.151 0.000 1.022 21 V CA -2.505 59.707 62.300 -0.146 0.000 0.850 21 V CB 1.798 33.562 31.823 -0.100 0.000 0.992 21 V HN 0.691 nan 8.190 nan 0.000 0.426 22 P HA 0.183 nan 4.420 nan 0.000 0.269 22 P C -0.153 177.100 177.300 -0.079 0.000 1.263 22 P CA 0.355 63.400 63.100 -0.092 0.000 0.813 22 P CB 0.944 32.603 31.700 -0.068 0.000 0.868 23 V N 1.529 121.395 119.914 -0.081 0.000 2.547 23 V HA 0.728 4.848 4.120 -0.000 0.000 0.299 23 V C 0.066 176.129 176.094 -0.051 0.000 1.040 23 V CA -0.582 61.680 62.300 -0.063 0.000 0.913 23 V CB 1.656 33.443 31.823 -0.060 0.000 0.992 23 V HN 0.506 nan 8.190 nan 0.000 0.449 24 T N 3.228 117.755 114.554 -0.044 0.000 2.895 24 T HA 0.696 5.046 4.350 -0.000 0.000 0.283 24 T C -0.695 173.988 174.700 -0.029 0.000 1.014 24 T CA -0.455 61.624 62.100 -0.035 0.000 1.037 24 T CB 1.518 70.365 68.868 -0.035 0.000 1.006 24 T HN 0.899 nan 8.240 nan 0.000 0.468 25 V N 5.895 125.798 119.914 -0.018 0.000 2.409 25 V HA 0.477 4.597 4.120 -0.000 0.000 0.291 25 V C -0.125 175.971 176.094 0.004 0.000 1.020 25 V CA -0.905 61.391 62.300 -0.007 0.000 0.848 25 V CB 1.177 33.000 31.823 -0.001 0.000 0.990 25 V HN 0.772 nan 8.190 nan 0.000 0.430 26 I N 5.236 125.811 120.570 0.009 0.000 2.412 26 I HA 0.398 4.568 4.170 -0.000 0.000 0.296 26 I C -0.331 175.816 176.117 0.051 0.000 0.987 26 I CA -0.653 60.659 61.300 0.021 0.000 1.180 26 I CB 1.984 39.988 38.000 0.007 0.000 1.340 26 I HN 0.463 nan 8.210 nan 0.000 0.455 27 L N 5.841 127.112 121.223 0.079 0.000 2.288 27 L HA 0.458 4.798 4.340 -0.000 0.000 0.283 27 L C 0.422 177.406 176.870 0.190 0.000 1.072 27 L CA -0.057 54.859 54.840 0.127 0.000 0.862 27 L CB 0.682 42.828 42.059 0.145 0.000 1.245 27 L HN 0.724 nan 8.230 nan 0.000 0.432 28 A N 4.686 127.600 122.820 0.157 0.000 2.923 28 A HA 0.607 4.927 4.320 -0.000 0.000 0.306 28 A C 0.801 178.546 177.584 0.268 0.000 1.542 28 A CA -0.009 52.130 52.037 0.169 0.000 1.225 28 A CB -0.659 18.415 19.000 0.124 0.000 1.147 28 A HN 0.755 nan 8.150 nan 0.000 0.542 29 G N 1.842 110.967 108.800 0.541 0.000 2.712 29 G HA2 0.415 4.375 3.960 -0.000 0.000 0.258 29 G HA3 0.415 4.375 3.960 -0.000 0.000 0.258 29 G C -2.668 172.366 174.900 0.223 0.000 1.241 29 G CA -1.136 44.147 45.100 0.305 0.000 0.923 29 G HN 0.433 nan 8.290 nan 0.000 0.548 30 P HA 0.203 nan 4.420 nan 0.000 0.264 30 P C -0.515 176.828 177.300 0.071 0.000 1.229 30 P CA -0.186 62.943 63.100 0.048 0.000 0.780 30 P CB 0.303 32.000 31.700 -0.004 0.000 0.808 31 C N 7.811 127.174 119.300 0.106 0.000 2.239 31 C HA 0.339 4.799 4.460 -0.000 0.000 0.325 31 C C -2.046 172.955 174.990 0.019 0.000 1.231 31 C CA -1.767 57.322 59.018 0.118 0.000 1.652 31 C CB 0.356 28.191 27.740 0.158 0.000 2.284 31 C HN 0.460 nan 8.230 nan 0.000 0.499 32 P HA 0.093 nan 4.420 nan 0.000 0.271 32 P C -0.096 177.119 177.300 -0.141 0.000 1.226 32 P CA 0.094 63.136 63.100 -0.097 0.000 0.765 32 P CB 0.550 32.196 31.700 -0.092 0.000 0.835 33 V N 5.582 125.356 119.914 -0.233 0.000 2.470 33 V HA 0.104 4.224 4.120 -0.000 0.000 0.276 33 V C 0.893 176.706 176.094 -0.468 0.000 1.040 33 V CA 0.405 62.534 62.300 -0.285 0.000 1.008 33 V CB 0.715 32.361 31.823 -0.296 0.000 0.990 33 V HN 0.459 nan 8.190 nan 0.000 0.477 34 V N 4.437 124.183 119.914 -0.279 0.000 3.523 34 V HA 0.439 4.559 4.120 -0.000 0.000 0.255 34 V C 0.423 176.507 176.094 -0.017 0.000 1.226 34 V CA 1.089 63.254 62.300 -0.226 0.000 1.092 34 V CB -0.107 31.680 31.823 -0.061 0.000 0.817 34 V HN 0.981 nan 8.190 nan 0.000 0.458 35 Q N 0.802 120.597 119.800 -0.008 0.000 2.284 35 Q HA 0.529 4.869 4.340 -0.000 0.000 0.269 35 Q C -1.198 174.812 176.000 0.018 0.000 1.026 35 Q CA -0.664 55.185 55.803 0.078 0.000 0.831 35 Q CB 2.159 30.954 28.738 0.096 0.000 1.322 35 Q HN 0.504 nan 8.270 nan 0.000 0.419 36 R N 2.043 122.566 120.500 0.037 0.000 2.312 36 R HA 0.448 4.788 4.340 -0.000 0.000 0.311 36 R C -0.678 175.584 176.300 -0.064 0.000 1.004 36 R CA -0.412 55.669 56.100 -0.031 0.000 0.902 36 R CB 1.131 31.420 30.300 -0.018 0.000 1.073 36 R HN 0.406 nan 8.270 nan 0.000 0.457 37 R N 2.426 122.840 120.500 -0.145 0.000 2.215 37 R HA 0.240 4.580 4.340 -0.000 0.000 0.336 37 R C -0.471 175.665 176.300 -0.274 0.000 0.996 37 R CA -0.464 55.474 56.100 -0.270 0.000 0.847 37 R CB 1.371 31.349 30.300 -0.537 0.000 1.127 37 R HN 0.524 nan 8.270 nan 0.000 0.465 38 T N 4.539 118.982 114.554 -0.184 0.000 2.904 38 T HA 0.131 4.481 4.350 -0.000 0.000 0.290 38 T C -1.273 173.348 174.700 -0.132 0.000 1.018 38 T CA -1.370 60.656 62.100 -0.124 0.000 1.075 38 T CB 1.282 70.108 68.868 -0.071 0.000 0.986 38 T HN 0.346 nan 8.240 nan 0.000 0.523 39 P HA -0.035 nan 4.420 nan 0.000 0.219 39 P C 0.867 178.156 177.300 -0.018 0.000 1.150 39 P CA 1.027 64.106 63.100 -0.035 0.000 0.814 39 P CB 0.303 31.998 31.700 -0.008 0.000 0.787 40 E N -0.124 120.062 120.200 -0.023 0.000 2.285 40 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 40 E C 2.116 178.709 176.600 -0.011 0.000 0.997 40 E CA 0.708 57.101 56.400 -0.012 0.000 0.845 40 E CB -0.031 29.661 29.700 -0.013 0.000 0.782 40 E HN 0.300 nan 8.360 nan 0.000 0.491 41 K N 0.190 120.575 120.400 -0.025 0.000 2.286 41 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 41 K C 1.153 177.745 176.600 -0.013 0.000 1.078 41 K CA 0.523 56.799 56.287 -0.018 0.000 0.957 41 K CB 0.649 33.134 32.500 -0.025 0.000 1.018 41 K HN -0.084 nan 8.250 nan 0.000 0.484 42 D N -1.302 119.068 120.400 -0.050 0.000 2.423 42 D HA 0.105 4.745 4.640 -0.000 0.000 0.212 42 D C 0.836 177.182 176.300 0.077 0.000 1.060 42 D CA 1.021 55.003 54.000 -0.030 0.000 0.872 42 D CB 1.429 42.097 40.800 -0.220 0.000 1.012 42 D HN 0.507 nan 8.370 nan 0.000 0.503 43 G N 1.178 110.000 108.800 0.036 0.000 2.213 43 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.226 43 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.226 43 G C 0.779 175.787 174.900 0.180 0.000 0.992 43 G CA 0.627 45.799 45.100 0.121 0.000 0.632 43 G HN 0.447 nan 8.290 nan 0.000 0.511 44 Y N -2.083 118.228 120.300 0.018 0.000 2.476 44 Y HA 0.492 5.042 4.550 -0.000 0.000 0.274 44 Y C 0.842 176.757 175.900 0.024 0.000 1.120 44 Y CA 0.519 58.631 58.100 0.021 0.000 1.214 44 Y CB -0.046 38.427 38.460 0.022 0.000 1.285 44 Y HN 0.669 nan 8.280 nan 0.000 0.520 45 T N 1.233 115.650 114.554 -0.229 0.000 2.422 45 T HA 0.274 4.624 4.350 -0.000 0.000 0.524 45 T C -0.348 174.334 174.700 -0.029 0.000 0.835 45 T CA 0.546 62.576 62.100 -0.118 0.000 2.787 45 T CB -1.626 67.238 68.868 -0.007 0.000 1.749 45 T HN 1.281 nan 8.240 nan 0.000 0.524 46 A N 2.444 125.201 122.820 -0.104 0.000 2.568 46 A HA 0.939 5.259 4.320 -0.000 0.000 0.291 46 A C -0.833 176.732 177.584 -0.030 0.000 1.159 46 A CA -0.585 51.474 52.037 0.037 0.000 0.679 46 A CB 1.505 20.628 19.000 0.206 0.000 1.285 46 A HN 1.298 nan 8.150 nan 0.000 0.428 47 V N -0.405 119.511 119.914 0.004 0.000 2.680 47 V HA 0.661 4.781 4.120 -0.000 0.000 0.309 47 V C -0.190 175.908 176.094 0.006 0.000 1.052 47 V CA -0.586 61.680 62.300 -0.057 0.000 0.908 47 V CB 1.431 33.151 31.823 -0.171 0.000 1.001 47 V HN 0.914 nan 8.190 nan 0.000 0.431 48 Q N 3.693 123.489 119.800 -0.007 0.000 2.421 48 Q HA 0.425 4.765 4.340 -0.000 0.000 0.242 48 Q C -1.390 174.606 176.000 -0.006 0.000 1.024 48 Q CA -0.621 55.194 55.803 0.020 0.000 0.891 48 Q CB 0.953 29.712 28.738 0.034 0.000 1.222 48 Q HN 0.637 nan 8.270 nan 0.000 0.483 49 L N 3.361 124.595 121.223 0.018 0.000 2.326 49 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 49 L C 0.874 177.774 176.870 0.049 0.000 1.092 49 L CA 0.173 55.025 54.840 0.020 0.000 0.810 49 L CB 0.770 42.860 42.059 0.052 0.000 1.153 49 L HN 0.738 nan 8.230 nan 0.000 0.439 50 G N 1.598 110.426 108.800 0.047 0.000 2.528 50 G HA2 0.436 4.396 3.960 -0.000 0.000 0.289 50 G HA3 0.436 4.396 3.960 -0.000 0.000 0.289 50 G C -0.484 174.531 174.900 0.192 0.000 1.192 50 G CA -0.185 44.966 45.100 0.085 0.000 0.921 50 G HN 0.586 nan 8.290 nan 0.000 0.512 51 F N -0.531 119.417 119.950 -0.003 0.000 2.000 51 F HA 0.501 5.028 4.527 -0.000 0.000 0.213 51 F C 0.135 175.935 175.800 0.000 0.000 1.269 51 F CA -0.719 57.281 58.000 0.001 0.000 1.273 51 F CB 0.020 39.025 39.000 0.009 0.000 1.915 51 F HN 0.269 nan 8.300 nan 0.000 0.151 52 L N 2.664 123.689 121.223 -0.330 0.000 2.506 52 L HA 0.152 4.492 4.340 -0.000 0.000 0.281 52 L C -2.102 174.641 176.870 -0.212 0.000 1.228 52 L CA -1.251 53.318 54.840 -0.452 0.000 0.850 52 L CB -0.145 41.818 42.059 -0.159 0.000 1.110 52 L HN 0.180 nan 8.230 nan 0.000 0.496 53 P HA 0.120 nan 4.420 nan 0.000 0.325 53 P C -1.166 176.092 177.300 -0.069 0.000 1.382 53 P CA -0.663 62.365 63.100 -0.119 0.000 0.863 53 P CB -0.064 31.560 31.700 -0.126 0.000 2.140 54 Q N 0.469 120.236 119.800 -0.056 0.000 3.389 54 Q HA -0.211 4.129 4.340 -0.000 0.000 0.348 54 Q C -1.274 174.712 176.000 -0.023 0.000 1.414 54 Q CA 0.978 56.760 55.803 -0.034 0.000 0.848 54 Q CB -1.463 27.257 28.738 -0.031 0.000 1.262 54 Q HN 0.243 nan 8.270 nan 0.000 0.561 55 N N 3.726 122.417 118.700 -0.014 0.000 2.478 55 N HA 0.329 5.069 4.740 -0.000 0.000 0.291 55 N C -2.898 172.611 175.510 -0.003 0.000 1.090 55 N CA -1.532 51.514 53.050 -0.007 0.000 0.911 55 N CB 2.002 40.487 38.487 -0.002 0.000 1.546 55 N HN 0.421 nan 8.380 nan 0.000 0.500 56 P HA 0.092 nan 4.420 nan 0.000 0.252 56 P C -0.199 177.102 177.300 0.002 0.000 1.694 56 P CA -0.061 63.038 63.100 -0.000 0.000 1.163 56 P CB 0.179 31.879 31.700 -0.000 0.000 1.934 57 K N 1.920 122.322 120.400 0.004 0.000 2.914 57 K HA -0.254 4.066 4.320 -0.000 0.000 0.253 57 K C 0.153 176.757 176.600 0.007 0.000 0.986 57 K CA 0.714 57.005 56.287 0.006 0.000 0.730 57 K CB -1.558 30.945 32.500 0.006 0.000 1.228 57 K HN 0.294 nan 8.250 nan 0.000 0.483 58 R N -0.230 120.274 120.500 0.006 0.000 4.218 58 R HA 0.036 4.376 4.340 -0.000 0.000 0.208 58 R C 1.329 177.635 176.300 0.010 0.000 2.100 58 R CA 0.528 56.632 56.100 0.007 0.000 1.727 58 R CB 0.064 30.369 30.300 0.007 0.000 1.186 58 R HN 0.183 nan 8.270 nan 0.000 0.645 59 V N 0.406 120.326 119.914 0.010 0.000 3.661 59 V HA -0.059 4.060 4.120 -0.000 0.000 0.271 59 V C 0.470 176.570 176.094 0.011 0.000 1.315 59 V CA 0.667 62.975 62.300 0.013 0.000 1.072 59 V CB -0.494 31.338 31.823 0.015 0.000 0.830 59 V HN 0.774 nan 8.190 nan 0.000 0.443 60 N N 2.368 121.073 118.700 0.008 0.000 1.104 60 N HA -0.462 4.278 4.740 -0.000 0.000 0.137 60 N C 1.353 176.865 175.510 0.004 0.000 0.520 60 N CA 2.549 55.603 53.050 0.006 0.000 0.935 60 N CB -1.200 37.290 38.487 0.005 0.000 1.411 60 N HN 0.588 nan 8.380 nan 0.000 0.508 61 R N 0.182 120.684 120.500 0.002 0.000 2.223 61 R HA 0.195 4.535 4.340 -0.000 0.000 0.198 61 R C -1.439 174.859 176.300 -0.004 0.000 0.984 61 R CA 0.283 56.382 56.100 -0.003 0.000 1.018 61 R CB -0.656 29.642 30.300 -0.004 0.000 0.945 61 R HN 0.450 nan 8.270 nan 0.000 0.479 62 P HA 0.030 nan 4.420 nan 0.000 0.228 62 P C 0.642 177.949 177.300 0.012 0.000 1.748 62 P CA 0.050 63.154 63.100 0.006 0.000 0.909 62 P CB 0.173 31.882 31.700 0.014 0.000 1.882 63 L N 0.925 122.151 121.223 0.006 0.000 1.933 63 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 63 L C 1.529 178.418 176.870 0.032 0.000 1.078 63 L CA 1.677 56.526 54.840 0.016 0.000 0.773 63 L CB -0.510 41.554 42.059 0.008 0.000 0.890 63 L HN 0.189 nan 8.230 nan 0.000 0.434 64 K N -0.020 120.389 120.400 0.016 0.000 3.078 64 K HA -0.209 4.111 4.320 -0.000 0.000 0.261 64 K C 0.561 177.251 176.600 0.150 0.000 0.947 64 K CA 0.430 56.747 56.287 0.051 0.000 0.702 64 K CB -1.671 30.849 32.500 0.033 0.000 1.318 64 K HN 0.681 nan 8.250 nan 0.000 0.473 65 G N 0.586 109.466 108.800 0.133 0.000 3.314 65 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.238 65 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.238 65 G C 0.438 175.459 174.900 0.203 0.000 1.184 65 G CA 0.285 45.474 45.100 0.149 0.000 0.806 65 G HN 0.811 nan 8.290 nan 0.000 0.536 66 H N -1.719 117.387 119.070 0.061 0.000 3.761 66 H HA 0.418 4.974 4.556 -0.000 0.000 0.261 66 H C -0.852 174.513 175.328 0.061 0.000 1.143 66 H CA -0.462 55.603 56.048 0.029 0.000 1.239 66 H CB -0.604 29.157 29.762 -0.003 0.000 1.344 66 H HN 0.178 nan 8.280 nan 0.000 0.733 67 F N -0.298 119.642 119.950 -0.016 0.000 2.596 67 F HA 0.427 4.954 4.527 -0.000 0.000 0.311 67 F C 0.822 176.600 175.800 -0.036 0.000 1.116 67 F CA -0.826 57.122 58.000 -0.087 0.000 0.957 67 F CB 1.440 40.391 39.000 -0.082 0.000 1.250 67 F HN 0.183 nan 8.300 nan 0.000 0.444 68 A N 3.369 126.436 122.820 0.412 0.000 2.204 68 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 68 A C 1.280 178.967 177.584 0.171 0.000 1.165 68 A CA 1.557 53.728 52.037 0.224 0.000 0.671 68 A CB -0.450 18.662 19.000 0.185 0.000 0.792 68 A HN 0.531 nan 8.150 nan 0.000 0.473 69 K N -0.159 120.350 120.400 0.181 0.000 2.862 69 K HA 0.505 4.825 4.320 -0.000 0.000 0.229 69 K C 1.257 177.866 176.600 0.015 0.000 1.107 69 K CA 0.523 56.804 56.287 -0.010 0.000 1.222 69 K CB -0.234 32.116 32.500 -0.250 0.000 1.067 69 K HN 0.362 nan 8.250 nan 0.000 0.464 70 A N 0.253 123.112 122.820 0.066 0.000 1.929 70 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 70 A C 1.836 179.432 177.584 0.021 0.000 1.176 70 A CA 1.057 53.126 52.037 0.053 0.000 0.628 70 A CB -0.835 18.204 19.000 0.065 0.000 0.816 70 A HN 0.462 nan 8.150 nan 0.000 0.444 71 G N -0.925 107.884 108.800 0.015 0.000 2.453 71 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.313 71 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.313 71 G C 0.493 175.391 174.900 -0.004 0.000 0.948 71 G CA 0.668 45.768 45.100 -0.000 0.000 0.846 71 G HN 1.535 nan 8.290 nan 0.000 0.512 72 V N -2.132 117.786 119.914 0.006 0.000 3.478 72 V HA -0.189 3.931 4.120 -0.000 0.000 0.490 72 V C 0.777 176.871 176.094 0.001 0.000 0.682 72 V CA 0.886 63.188 62.300 0.003 0.000 2.029 72 V CB -1.082 30.738 31.823 -0.005 0.000 2.466 72 V HN 1.050 nan 8.190 nan 0.000 0.504 73 E N 7.835 128.041 120.200 0.010 0.000 2.521 73 E HA 0.165 4.515 4.350 -0.000 0.000 0.270 73 E C -1.694 174.907 176.600 0.001 0.000 1.082 73 E CA -0.113 56.295 56.400 0.013 0.000 0.997 73 E CB 0.498 30.212 29.700 0.023 0.000 0.990 73 E HN 0.613 nan 8.360 nan 0.000 0.458 74 P HA 0.047 nan 4.420 nan 0.000 0.282 74 P C 0.010 177.320 177.300 0.018 0.000 1.259 74 P CA -0.341 62.758 63.100 -0.001 0.000 0.826 74 P CB 1.307 33.017 31.700 0.017 0.000 1.064 75 V N 2.171 122.093 119.914 0.013 0.000 2.261 75 V HA -0.045 4.074 4.120 -0.000 0.000 0.235 75 V C 2.397 178.531 176.094 0.066 0.000 1.044 75 V CA 1.245 63.564 62.300 0.031 0.000 1.007 75 V CB -1.688 30.148 31.823 0.022 0.000 0.647 75 V HN 0.406 nan 8.190 nan 0.000 0.462 76 R N -0.268 120.299 120.500 0.111 0.000 2.371 76 R HA 0.056 4.396 4.340 -0.000 0.000 0.226 76 R C 0.510 176.902 176.300 0.154 0.000 1.132 76 R CA 0.607 56.809 56.100 0.170 0.000 1.027 76 R CB -0.936 29.571 30.300 0.346 0.000 0.848 76 R HN 0.533 nan 8.270 nan 0.000 0.479 77 I N -1.639 119.011 120.570 0.133 0.000 8.870 77 I HA -0.302 3.868 4.170 -0.000 0.000 0.308 77 I C -0.909 175.261 176.117 0.088 0.000 1.869 77 I CA -0.305 61.047 61.300 0.088 0.000 2.035 77 I CB 0.052 38.091 38.000 0.064 0.000 3.912 77 I HN -0.069 nan 8.210 nan 0.000 0.173 78 L N 4.859 126.121 121.223 0.065 0.000 2.559 78 L HA 0.230 4.570 4.340 -0.000 0.000 0.274 78 L C 0.362 177.265 176.870 0.054 0.000 1.205 78 L CA 0.693 55.568 54.840 0.058 0.000 0.907 78 L CB 0.028 42.118 42.059 0.052 0.000 1.153 78 L HN 0.383 nan 8.230 nan 0.000 0.490 79 R N 1.918 122.449 120.500 0.051 0.000 2.584 79 R HA 0.334 4.674 4.340 -0.000 0.000 0.276 79 R C -1.016 175.317 176.300 0.055 0.000 1.046 79 R CA -0.653 55.474 56.100 0.045 0.000 0.906 79 R CB 2.084 32.399 30.300 0.026 0.000 1.215 79 R HN 0.606 nan 8.270 nan 0.000 0.449 80 E N 3.062 123.304 120.200 0.070 0.000 2.349 80 E HA 0.310 4.660 4.350 -0.000 0.000 0.262 80 E C -0.284 176.378 176.600 0.103 0.000 1.088 80 E CA -0.528 55.930 56.400 0.096 0.000 0.899 80 E CB 1.167 30.950 29.700 0.139 0.000 1.044 80 E HN 0.217 nan 8.360 nan 0.000 0.420 81 I N 2.426 123.081 120.570 0.141 0.000 2.436 81 I HA 0.179 4.349 4.170 -0.000 0.000 0.289 81 I C 0.747 176.986 176.117 0.203 0.000 1.010 81 I CA -0.566 60.839 61.300 0.174 0.000 1.098 81 I CB 1.501 39.665 38.000 0.273 0.000 1.266 81 I HN 0.502 nan 8.210 nan 0.000 0.434 82 R N 4.204 124.802 120.500 0.164 0.000 1.046 82 R HA -0.047 4.293 4.340 -0.000 0.000 0.072 82 R C 0.031 176.449 176.300 0.196 0.000 0.466 82 R CA 1.279 57.484 56.100 0.175 0.000 2.054 82 R CB -0.206 30.168 30.300 0.123 0.000 0.479 82 R HN 0.421 nan 8.270 nan 0.000 0.782 83 D N 0.665 121.162 120.400 0.162 0.000 2.540 83 D HA 0.081 4.721 4.640 -0.000 0.000 0.237 83 D C -1.021 175.416 176.300 0.228 0.000 1.181 83 D CA 0.693 54.786 54.000 0.156 0.000 1.119 83 D CB -0.853 40.013 40.800 0.110 0.000 1.119 83 D HN 0.218 nan 8.370 nan 0.000 0.498 84 F N 1.594 121.557 119.950 0.023 0.000 2.605 84 F HA 0.256 4.783 4.527 -0.000 0.000 0.320 84 F C -1.363 174.434 175.800 -0.005 0.000 1.159 84 F CA -0.893 57.111 58.000 0.007 0.000 0.999 84 F CB 1.524 40.527 39.000 0.005 0.000 1.258 84 F HN -0.112 nan 8.300 nan 0.000 0.464 85 N N 7.982 126.563 118.700 -0.198 0.000 2.549 85 N HA 0.391 5.131 4.740 -0.000 0.000 0.290 85 N C -3.111 172.191 175.510 -0.347 0.000 1.122 85 N CA -0.993 51.846 53.050 -0.352 0.000 0.885 85 N CB 2.758 41.168 38.487 -0.128 0.000 1.455 85 N HN 0.410 nan 8.380 nan 0.000 0.521 86 P HA 0.291 nan 4.420 nan 0.000 0.307 86 P C -1.002 176.211 177.300 -0.144 0.000 1.307 86 P CA -0.417 62.520 63.100 -0.272 0.000 0.814 86 P CB 0.868 32.340 31.700 -0.381 0.000 1.311 87 E N -0.313 119.843 120.200 -0.072 0.000 1.939 87 E HA 0.235 4.585 4.350 -0.000 0.000 0.259 87 E C 0.587 177.148 176.600 -0.066 0.000 1.259 87 E CA -0.570 55.800 56.400 -0.050 0.000 0.971 87 E CB -1.047 28.639 29.700 -0.023 0.000 1.055 87 E HN 0.510 nan 8.360 nan 0.000 0.420 88 G N 3.438 112.199 108.800 -0.065 0.000 2.515 88 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.290 88 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.290 88 G C -0.004 174.863 174.900 -0.056 0.000 0.795 88 G CA 0.072 45.130 45.100 -0.070 0.000 1.866 88 G HN 0.727 nan 8.290 nan 0.000 0.476 89 D N -0.649 119.690 120.400 -0.102 0.000 2.599 89 D HA 0.084 4.724 4.640 -0.000 0.000 0.472 89 D C 0.018 176.257 176.300 -0.102 0.000 1.161 89 D CA 0.304 54.247 54.000 -0.095 0.000 1.048 89 D CB 0.351 41.133 40.800 -0.029 0.000 1.602 89 D HN 0.325 nan 8.370 nan 0.000 0.380 90 T N -0.421 114.071 114.554 -0.104 0.000 3.491 90 T HA 0.053 4.403 4.350 -0.000 0.000 0.416 90 T C -1.463 173.214 174.700 -0.039 0.000 1.040 90 T CA -0.627 61.431 62.100 -0.069 0.000 1.032 90 T CB 0.209 69.050 68.868 -0.046 0.000 1.369 90 T HN -0.134 nan 8.240 nan 0.000 0.424 91 V N 4.074 123.978 119.914 -0.017 0.000 2.465 91 V HA 0.466 4.586 4.120 -0.000 0.000 0.279 91 V C 1.182 177.286 176.094 0.017 0.000 1.045 91 V CA 0.538 62.850 62.300 0.019 0.000 0.938 91 V CB 1.803 33.672 31.823 0.077 0.000 0.986 91 V HN 1.122 nan 8.190 nan 0.000 0.467 92 T N 3.316 117.869 114.554 -0.003 0.000 3.087 92 T HA 0.179 4.529 4.350 -0.000 0.000 0.237 92 T C 1.041 175.747 174.700 0.010 0.000 0.990 92 T CA 1.056 63.159 62.100 0.005 0.000 1.160 92 T CB 0.716 69.582 68.868 -0.003 0.000 0.923 92 T HN 0.474 nan 8.240 nan 0.000 0.442 93 V N -0.200 119.694 119.914 -0.032 0.000 0.355 93 V HA -0.161 3.959 4.120 -0.000 0.000 0.092 93 V C 1.125 177.209 176.094 -0.017 0.000 2.825 93 V CA 1.005 63.301 62.300 -0.006 0.000 3.858 93 V CB -0.853 31.006 31.823 0.060 0.000 1.102 93 V HN 0.398 nan 8.190 nan 0.000 1.162 94 E N 0.276 120.467 120.200 -0.014 0.000 2.510 94 E HA -0.148 4.202 4.350 -0.000 0.000 0.202 94 E C 1.631 178.202 176.600 -0.049 0.000 1.072 94 E CA 1.325 57.721 56.400 -0.007 0.000 0.883 94 E CB -0.055 29.645 29.700 0.000 0.000 0.818 94 E HN 0.707 nan 8.360 nan 0.000 0.548 95 I N 0.350 120.831 120.570 -0.149 0.000 2.264 95 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 95 I C 0.653 176.585 176.117 -0.308 0.000 1.111 95 I CA 1.198 62.314 61.300 -0.307 0.000 1.382 95 I CB -0.165 37.482 38.000 -0.588 0.000 1.060 95 I HN -0.041 nan 8.210 nan 0.000 0.418 96 F N 1.174 121.117 119.950 -0.012 0.000 2.420 96 F HA 0.448 4.975 4.527 -0.000 0.000 0.342 96 F C 0.630 176.424 175.800 -0.010 0.000 1.113 96 F CA -1.192 56.796 58.000 -0.019 0.000 1.059 96 F CB 0.525 39.511 39.000 -0.024 0.000 1.128 96 F HN -0.223 nan 8.300 nan 0.000 0.475 97 K N 3.997 124.514 120.400 0.195 0.000 2.138 97 K HA 0.430 4.750 4.320 -0.000 0.000 0.263 97 K C -2.588 174.056 176.600 0.072 0.000 0.965 97 K CA -1.888 54.460 56.287 0.103 0.000 0.868 97 K CB 1.406 33.947 32.500 0.068 0.000 1.083 97 K HN 0.213 nan 8.250 nan 0.000 0.443 98 P HA -0.086 nan 4.420 nan 0.000 0.262 98 P C 0.549 177.854 177.300 0.008 0.000 1.182 98 P CA 0.991 64.102 63.100 0.019 0.000 0.761 98 P CB 0.456 32.167 31.700 0.019 0.000 0.795 99 G N 1.724 110.517 108.800 -0.011 0.000 2.232 99 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 99 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 99 G C 0.085 174.971 174.900 -0.023 0.000 0.996 99 G CA -0.397 44.695 45.100 -0.014 0.000 0.626 99 G HN 0.542 nan 8.290 nan 0.000 0.509 100 E N 0.988 121.172 120.200 -0.026 0.000 2.383 100 E HA 0.425 4.775 4.350 -0.000 0.000 0.264 100 E C 0.338 176.882 176.600 -0.094 0.000 1.050 100 E CA -0.291 56.086 56.400 -0.039 0.000 0.896 100 E CB 0.538 30.233 29.700 -0.008 0.000 0.982 100 E HN 0.131 nan 8.360 nan 0.000 0.424 101 R N 1.442 121.889 120.500 -0.089 0.000 2.368 101 R HA 0.356 4.696 4.340 -0.000 0.000 0.302 101 R C -0.302 175.902 176.300 -0.160 0.000 1.002 101 R CA -0.438 55.596 56.100 -0.111 0.000 0.929 101 R CB 1.235 31.493 30.300 -0.070 0.000 1.073 101 R HN 0.404 nan 8.270 nan 0.000 0.464 102 V N -1.281 118.508 119.914 -0.207 0.000 3.126 102 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 102 V C -0.704 175.302 176.094 -0.148 0.000 1.138 102 V CA -1.143 61.017 62.300 -0.234 0.000 1.034 102 V CB 2.679 34.233 31.823 -0.449 0.000 1.075 102 V HN 0.484 nan 8.190 nan 0.000 0.442 103 D N 1.050 121.382 120.400 -0.113 0.000 2.192 103 D HA 0.664 5.304 4.640 -0.000 0.000 0.246 103 D C -0.718 175.539 176.300 -0.072 0.000 1.042 103 D CA -0.105 53.850 54.000 -0.075 0.000 0.847 103 D CB 2.099 42.871 40.800 -0.046 0.000 1.186 103 D HN 0.527 nan 8.370 nan 0.000 0.461 104 V N 1.990 121.866 119.914 -0.063 0.000 2.459 104 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 104 V C 0.213 176.285 176.094 -0.038 0.000 1.029 104 V CA -0.470 61.797 62.300 -0.055 0.000 0.874 104 V CB 1.970 33.756 31.823 -0.062 0.000 0.985 104 V HN 0.521 nan 8.190 nan 0.000 0.438 105 T N 3.349 117.883 114.554 -0.034 0.000 2.855 105 T HA 0.829 5.179 4.350 -0.000 0.000 0.281 105 T C 0.280 174.962 174.700 -0.031 0.000 1.007 105 T CA -0.251 61.833 62.100 -0.026 0.000 1.009 105 T CB 1.812 70.668 68.868 -0.020 0.000 0.983 105 T HN 1.063 nan 8.240 nan 0.000 0.455 106 G N 0.602 109.387 108.800 -0.025 0.000 2.682 106 G HA2 0.586 4.546 3.960 -0.000 0.000 0.303 106 G HA3 0.586 4.546 3.960 -0.000 0.000 0.303 106 G C -1.363 173.526 174.900 -0.019 0.000 1.341 106 G CA -0.609 44.476 45.100 -0.026 0.000 0.784 106 G HN 0.582 nan 8.290 nan 0.000 0.497 107 T N 1.385 115.927 114.554 -0.020 0.000 2.772 107 T HA 0.540 4.890 4.350 -0.000 0.000 0.288 107 T C 0.552 175.237 174.700 -0.025 0.000 0.994 107 T CA -0.203 61.888 62.100 -0.016 0.000 0.951 107 T CB 0.751 69.612 68.868 -0.012 0.000 0.933 107 T HN 0.914 nan 8.240 nan 0.000 0.447 108 S N 3.785 119.468 115.700 -0.028 0.000 2.562 108 S HA 0.297 4.767 4.470 -0.000 0.000 0.281 108 S C 0.268 174.822 174.600 -0.076 0.000 1.333 108 S CA -0.796 57.375 58.200 -0.049 0.000 1.052 108 S CB 0.368 63.540 63.200 -0.046 0.000 0.884 108 S HN 0.549 nan 8.310 nan 0.000 0.506 109 K N 1.226 121.569 120.400 -0.095 0.000 2.494 109 K HA 0.295 4.615 4.320 -0.000 0.000 0.273 109 K C 0.674 177.167 176.600 -0.179 0.000 0.970 109 K CA 0.850 57.067 56.287 -0.116 0.000 0.963 109 K CB 0.105 32.538 32.500 -0.111 0.000 0.913 109 K HN 0.827 nan 8.250 nan 0.000 0.502 110 G N 1.748 110.447 108.800 -0.168 0.000 2.415 110 G HA2 0.199 4.159 3.960 -0.000 0.000 0.317 110 G HA3 0.199 4.159 3.960 -0.000 0.000 0.317 110 G C -0.032 174.708 174.900 -0.267 0.000 1.152 110 G CA -0.582 44.393 45.100 -0.208 0.000 0.956 110 G HN 0.560 nan 8.290 nan 0.000 0.458 111 R N 1.786 122.057 120.500 -0.383 0.000 2.313 111 R HA 0.262 4.602 4.340 -0.000 0.000 0.199 111 R C 1.879 178.033 176.300 -0.244 0.000 0.958 111 R CA 0.835 56.731 56.100 -0.339 0.000 1.047 111 R CB 0.088 30.076 30.300 -0.519 0.000 0.955 111 R HN 0.898 nan 8.270 nan 0.000 0.481 112 G N 1.211 109.804 108.800 -0.345 0.000 2.575 112 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.267 112 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.267 112 G C -0.335 174.447 174.900 -0.197 0.000 1.264 112 G CA -0.234 44.668 45.100 -0.329 0.000 0.935 112 G HN 0.316 nan 8.290 nan 0.000 0.568 113 F N 2.518 122.376 119.950 -0.154 0.000 2.504 113 F HA 0.443 4.970 4.527 -0.000 0.000 0.365 113 F C 1.145 176.913 175.800 -0.053 0.000 1.140 113 F CA 0.420 58.385 58.000 -0.059 0.000 1.077 113 F CB -0.167 38.816 39.000 -0.029 0.000 1.106 113 F HN 0.791 nan 8.300 nan 0.000 0.578 114 A N 5.112 128.030 122.820 0.163 0.000 2.301 114 A HA 0.620 4.940 4.320 -0.000 0.000 0.312 114 A C 0.357 178.014 177.584 0.122 0.000 1.182 114 A CA -0.114 52.006 52.037 0.138 0.000 0.826 114 A CB 0.501 19.625 19.000 0.205 0.000 1.134 114 A HN 0.851 nan 8.150 nan 0.000 0.501 115 G N 0.178 109.026 108.800 0.081 0.000 2.569 115 G HA2 0.465 4.425 3.960 -0.000 0.000 0.249 115 G HA3 0.465 4.425 3.960 -0.000 0.000 0.249 115 G C 0.332 175.185 174.900 -0.080 0.000 1.216 115 G CA 0.192 45.306 45.100 0.023 0.000 0.845 115 G HN 1.680 nan 8.290 nan 0.000 0.568 116 V N 3.802 123.644 119.914 -0.121 0.000 2.872 116 V HA 0.377 4.497 4.120 -0.000 0.000 0.307 116 V C 0.652 176.652 176.094 -0.157 0.000 1.072 116 V CA 0.698 62.838 62.300 -0.268 0.000 1.148 116 V CB 0.392 31.907 31.823 -0.514 0.000 0.954 116 V HN 1.732 nan 8.190 nan 0.000 0.490 117 M N 5.227 124.774 119.600 -0.089 0.000 3.900 117 M HA -0.128 4.352 4.480 -0.000 0.000 0.160 117 M C -0.069 176.241 176.300 0.016 0.000 1.503 117 M CA 1.569 56.907 55.300 0.064 0.000 1.051 117 M CB -1.184 31.488 32.600 0.119 0.000 1.334 117 M HN 1.143 nan 8.290 nan 0.000 0.338 118 K N 1.153 121.553 120.400 0.000 0.000 3.341 118 K HA -0.058 4.262 4.320 -0.000 0.000 0.440 118 K C 0.839 177.411 176.600 -0.047 0.000 0.450 118 K CA 1.064 57.366 56.287 0.025 0.000 1.953 118 K CB -1.028 31.494 32.500 0.038 0.000 0.480 118 K HN 0.715 nan 8.250 nan 0.000 0.387 119 R N -0.239 120.074 120.500 -0.312 0.000 2.064 119 R HA 0.029 4.369 4.340 -0.000 0.000 0.228 119 R C 1.782 177.536 176.300 -0.909 0.000 1.144 119 R CA 2.226 57.694 56.100 -1.054 0.000 0.932 119 R CB -0.314 29.274 30.300 -1.187 0.000 0.833 119 R HN 0.415 nan 8.270 nan 0.000 0.429 120 W N -0.667 120.458 121.300 -0.291 0.000 3.103 120 W HA 0.214 4.874 4.660 -0.000 0.000 0.325 120 W C 0.164 176.742 176.519 0.100 0.000 1.170 120 W CA -0.374 56.876 57.345 -0.160 0.000 1.712 120 W CB 0.381 29.639 29.460 -0.337 0.000 1.068 120 W HN 0.374 nan 8.180 nan 0.000 0.592 121 N N -1.731 117.130 118.700 0.268 0.000 2.967 121 N HA -0.197 4.543 4.740 -0.000 0.000 0.241 121 N C -0.289 175.453 175.510 0.386 0.000 0.983 121 N CA 0.014 53.227 53.050 0.271 0.000 0.918 121 N CB -1.454 37.172 38.487 0.233 0.000 1.109 121 N HN -0.122 nan 8.380 nan 0.000 0.567 122 F N 0.707 120.727 119.950 0.118 0.000 2.586 122 F HA 0.215 4.742 4.527 -0.000 0.000 0.344 122 F C 1.922 177.763 175.800 0.069 0.000 1.188 122 F CA 0.166 58.220 58.000 0.090 0.000 1.359 122 F CB 0.100 39.158 39.000 0.096 0.000 1.129 122 F HN 0.095 nan 8.300 nan 0.000 0.609 123 A N 1.786 124.720 122.820 0.191 0.000 2.169 123 A HA 0.363 4.683 4.320 -0.000 0.000 0.212 123 A C 1.606 179.272 177.584 0.138 0.000 1.153 123 A CA 0.738 52.849 52.037 0.122 0.000 0.756 123 A CB -1.261 17.772 19.000 0.055 0.000 0.813 123 A HN 1.256 nan 8.150 nan 0.000 0.471 124 G N -1.226 107.687 108.800 0.187 0.000 2.578 124 G HA2 0.097 4.057 3.960 -0.000 0.000 0.284 124 G HA3 0.097 4.057 3.960 -0.000 0.000 0.284 124 G C 0.571 175.546 174.900 0.126 0.000 1.283 124 G CA 0.032 45.234 45.100 0.170 0.000 0.944 124 G HN 1.472 nan 8.290 nan 0.000 0.558 125 G N -0.695 108.178 108.800 0.123 0.000 2.552 125 G HA2 0.757 4.717 3.960 -0.000 0.000 0.324 125 G HA3 0.757 4.717 3.960 -0.000 0.000 0.324 125 G C -2.586 172.387 174.900 0.122 0.000 1.217 125 G CA -0.443 44.709 45.100 0.087 0.000 0.989 125 G HN 0.704 nan 8.290 nan 0.000 0.490 126 P HA 0.236 nan 4.420 nan 0.000 0.271 126 P C -0.408 177.059 177.300 0.278 0.000 1.216 126 P CA -0.210 62.988 63.100 0.165 0.000 0.776 126 P CB 1.064 32.856 31.700 0.154 0.000 0.881 127 D N -0.586 119.966 120.400 0.252 0.000 2.349 127 D HA 0.008 4.648 4.640 -0.000 0.000 0.224 127 D C 1.053 177.516 176.300 0.272 0.000 1.029 127 D CA 0.712 54.866 54.000 0.256 0.000 0.879 127 D CB 0.242 41.099 40.800 0.095 0.000 0.906 127 D HN 0.427 nan 8.370 nan 0.000 0.528 128 S N -2.480 113.367 115.700 0.245 0.000 3.888 128 S HA 0.351 4.821 4.470 -0.000 0.000 0.307 128 S C 0.249 174.965 174.600 0.192 0.000 1.122 128 S CA -0.359 57.943 58.200 0.171 0.000 1.197 128 S CB 1.583 64.782 63.200 -0.001 0.000 1.533 128 S HN 0.087 nan 8.310 nan 0.000 0.696 129 H N 0.720 119.834 119.070 0.074 0.000 1.452 129 H HA -0.153 4.403 4.556 -0.000 0.000 0.090 129 H C 1.066 176.426 175.328 0.053 0.000 0.989 129 H CA 1.934 58.013 56.048 0.051 0.000 1.901 129 H CB -1.762 28.025 29.762 0.042 0.000 2.257 129 H HN 1.234 nan 8.280 nan 0.000 0.961 130 G N 1.049 109.984 108.800 0.225 0.000 2.765 130 G HA2 0.206 4.166 3.960 -0.000 0.000 0.230 130 G HA3 0.206 4.166 3.960 -0.000 0.000 0.230 130 G C 0.619 175.580 174.900 0.102 0.000 1.238 130 G CA 0.672 45.841 45.100 0.116 0.000 0.854 130 G HN 0.971 nan 8.290 nan 0.000 0.579 131 A N -0.117 122.741 122.820 0.063 0.000 2.476 131 A HA 0.166 4.486 4.320 -0.000 0.000 0.367 131 A C 0.978 178.588 177.584 0.043 0.000 1.278 131 A CA 1.501 53.575 52.037 0.062 0.000 1.184 131 A CB -0.010 18.999 19.000 0.016 0.000 1.159 131 A HN 1.611 nan 8.150 nan 0.000 0.560 132 H N -1.658 117.321 119.070 -0.152 0.000 3.727 132 H HA 0.200 4.756 4.556 -0.000 0.000 0.248 132 H C -0.028 175.190 175.328 -0.183 0.000 1.238 132 H CA 0.002 55.921 56.048 -0.215 0.000 1.090 132 H CB -0.335 29.515 29.762 0.148 0.000 3.166 132 H HN 0.708 nan 8.280 nan 0.000 0.653 133 K N 1.248 121.485 120.400 -0.272 0.000 2.374 133 K HA 0.172 4.492 4.320 -0.000 0.000 0.202 133 K C 1.157 177.507 176.600 -0.416 0.000 1.040 133 K CA 0.125 56.250 56.287 -0.270 0.000 1.085 133 K CB 0.732 33.156 32.500 -0.127 0.000 0.873 133 K HN 0.242 nan 8.250 nan 0.000 0.539 134 I N -1.016 119.247 120.570 -0.512 0.000 3.531 134 I HA 0.151 4.321 4.170 -0.000 0.000 0.341 134 I C 0.341 176.365 176.117 -0.156 0.000 1.550 134 I CA -0.032 61.033 61.300 -0.391 0.000 1.087 134 I CB -0.884 36.942 38.000 -0.290 0.000 1.408 134 I HN 0.113 nan 8.210 nan 0.000 0.484 135 H N 2.350 121.415 119.070 -0.007 0.000 2.456 135 H HA 0.104 4.660 4.556 -0.000 0.000 0.296 135 H C 0.592 175.970 175.328 0.085 0.000 1.079 135 H CA 1.027 57.082 56.048 0.012 0.000 1.322 135 H CB 0.324 30.048 29.762 -0.064 0.000 1.388 135 H HN 0.528 nan 8.280 nan 0.000 0.538 136 R N 0.381 121.035 120.500 0.255 0.000 2.659 136 R HA 0.180 4.520 4.340 -0.000 0.000 0.418 136 R C -0.165 176.204 176.300 0.115 0.000 1.076 136 R CA -0.138 56.060 56.100 0.164 0.000 1.093 136 R CB 0.872 31.233 30.300 0.102 0.000 1.400 136 R HN 0.289 nan 8.270 nan 0.000 0.583 137 H N 1.055 120.166 119.070 0.068 0.000 2.495 137 H HA 0.164 4.720 4.556 -0.000 0.000 0.350 137 H C -1.495 173.909 175.328 0.126 0.000 1.202 137 H CA -1.674 54.415 56.048 0.069 0.000 1.322 137 H CB 1.926 31.706 29.762 0.031 0.000 1.544 137 H HN -0.081 nan 8.280 nan 0.000 0.565 138 P HA 0.130 nan 4.420 nan 0.000 0.255 138 P C 0.624 178.098 177.300 0.289 0.000 1.248 138 P CA 0.675 63.949 63.100 0.290 0.000 0.807 138 P CB 0.829 32.640 31.700 0.184 0.000 1.150 139 G N 0.480 109.402 108.800 0.203 0.000 2.527 139 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.227 139 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.227 139 G C -0.298 174.662 174.900 0.099 0.000 1.291 139 G CA -0.143 45.031 45.100 0.123 0.000 0.904 139 G HN 0.480 nan 8.290 nan 0.000 0.577 140 S N -0.333 115.404 115.700 0.061 0.000 2.580 140 S HA 0.529 4.999 4.470 -0.000 0.000 0.274 140 S C 1.653 176.285 174.600 0.054 0.000 1.329 140 S CA 0.315 58.542 58.200 0.044 0.000 1.036 140 S CB 0.592 63.804 63.200 0.020 0.000 0.919 140 S HN 1.693 nan 8.310 nan 0.000 0.515 141 I N 0.763 121.355 120.570 0.037 0.000 4.082 141 I HA 0.563 4.733 4.170 -0.000 0.000 0.337 141 I C 0.710 176.812 176.117 -0.026 0.000 1.352 141 I CA -0.476 60.842 61.300 0.030 0.000 1.097 141 I CB -0.157 37.860 38.000 0.028 0.000 1.048 141 I HN 0.645 nan 8.210 nan 0.000 0.393 142 G N 0.624 109.402 108.800 -0.038 0.000 2.706 142 G HA2 0.422 4.382 3.960 -0.000 0.000 0.307 142 G HA3 0.422 4.382 3.960 -0.000 0.000 0.307 142 G C -1.337 173.527 174.900 -0.060 0.000 1.307 142 G CA -0.611 44.431 45.100 -0.097 0.000 0.790 142 G HN 0.215 nan 8.290 nan 0.000 0.503 143 N N -1.364 117.288 118.700 -0.080 0.000 2.104 143 N HA 0.508 5.248 4.740 -0.000 0.000 0.225 143 N C 0.949 176.438 175.510 -0.036 0.000 1.309 143 N CA -0.718 52.309 53.050 -0.038 0.000 0.944 143 N CB 0.681 39.154 38.487 -0.023 0.000 1.225 143 N HN 0.265 nan 8.380 nan 0.000 0.350 144 R N 0.198 120.680 120.500 -0.031 0.000 2.720 144 R HA 0.340 4.680 4.340 -0.000 0.000 0.100 144 R C 0.970 177.253 176.300 -0.028 0.000 1.008 144 R CA -0.404 55.681 56.100 -0.026 0.000 0.823 144 R CB -0.392 29.899 30.300 -0.016 0.000 0.714 144 R HN 0.078 nan 8.270 nan 0.000 0.365 145 K N 1.184 121.572 120.400 -0.019 0.000 2.147 145 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 145 K C 0.568 177.156 176.600 -0.020 0.000 1.049 145 K CA 1.240 57.517 56.287 -0.018 0.000 0.936 145 K CB -0.245 32.247 32.500 -0.012 0.000 0.722 145 K HN 0.581 nan 8.250 nan 0.000 0.446 146 T N -1.392 113.151 114.554 -0.017 0.000 2.848 146 T HA 0.349 4.699 4.350 -0.000 0.000 0.285 146 T C -2.142 172.546 174.700 -0.019 0.000 0.995 146 T CA -1.749 60.342 62.100 -0.015 0.000 0.970 146 T CB 2.365 71.231 68.868 -0.003 0.000 0.976 146 T HN -0.171 nan 8.240 nan 0.000 0.441 147 P HA 0.156 nan 4.420 nan 0.000 0.237 147 P C 1.241 178.512 177.300 -0.048 0.000 1.178 147 P CA 0.973 64.054 63.100 -0.032 0.000 0.766 147 P CB -0.468 31.208 31.700 -0.041 0.000 0.876 148 G N 1.136 109.900 108.800 -0.060 0.000 2.168 148 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 148 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 148 G C 0.259 175.117 174.900 -0.069 0.000 0.997 148 G CA 0.614 45.681 45.100 -0.054 0.000 0.708 148 G HN 0.704 nan 8.290 nan 0.000 0.520 149 R N -2.402 118.033 120.500 -0.109 0.000 2.929 149 R HA 0.780 5.120 4.340 -0.000 0.000 0.259 149 R C -1.561 174.611 176.300 -0.213 0.000 1.141 149 R CA -0.752 55.277 56.100 -0.118 0.000 0.991 149 R CB 1.127 31.377 30.300 -0.083 0.000 1.287 149 R HN 0.348 nan 8.270 nan 0.000 0.450 150 V N 1.882 121.681 119.914 -0.193 0.000 2.487 150 V HA 0.346 4.466 4.120 -0.000 0.000 0.298 150 V C -0.893 175.083 176.094 -0.198 0.000 1.028 150 V CA -0.858 61.284 62.300 -0.264 0.000 0.860 150 V CB 1.206 32.953 31.823 -0.127 0.000 0.991 150 V HN 0.530 nan 8.190 nan 0.000 0.427 151 Y N 2.493 122.782 120.300 -0.018 0.000 2.890 151 Y HA -0.023 4.527 4.550 -0.000 0.000 0.341 151 Y C 0.831 176.716 175.900 -0.026 0.000 1.269 151 Y CA 0.189 58.274 58.100 -0.025 0.000 1.517 151 Y CB 0.127 38.566 38.460 -0.036 0.000 1.314 151 Y HN 0.501 nan 8.280 nan 0.000 0.622 152 K N 1.035 121.519 120.400 0.140 0.000 2.322 152 K HA 0.388 4.708 4.320 -0.000 0.000 0.283 152 K C 0.810 177.442 176.600 0.054 0.000 1.042 152 K CA 0.811 57.139 56.287 0.067 0.000 0.958 152 K CB 0.163 32.689 32.500 0.044 0.000 0.984 152 K HN 0.903 nan 8.250 nan 0.000 0.473 153 G N 2.690 111.505 108.800 0.026 0.000 2.176 153 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.232 153 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.232 153 G C -0.173 174.696 174.900 -0.051 0.000 0.986 153 G CA 0.089 45.180 45.100 -0.014 0.000 0.643 153 G HN 0.550 nan 8.290 nan 0.000 0.522 154 K N 1.762 122.165 120.400 0.005 0.000 2.453 154 K HA 0.315 4.635 4.320 -0.000 0.000 0.280 154 K C 0.864 177.398 176.600 -0.111 0.000 1.045 154 K CA 0.099 56.384 56.287 -0.004 0.000 1.059 154 K CB 0.205 32.742 32.500 0.062 0.000 0.901 154 K HN 0.305 nan 8.250 nan 0.000 0.475 155 K N 4.802 125.031 120.400 -0.286 0.000 2.472 155 K HA 0.001 4.321 4.320 -0.000 0.000 0.280 155 K C -0.033 176.417 176.600 -0.249 0.000 1.028 155 K CA 0.776 56.660 56.287 -0.671 0.000 1.045 155 K CB 0.379 32.151 32.500 -1.213 0.000 0.902 155 K HN 0.554 nan 8.250 nan 0.000 0.478 156 M N 1.046 120.666 119.600 0.033 0.000 2.716 156 M HA 0.359 4.839 4.480 -0.000 0.000 0.278 156 M C -0.513 175.907 176.300 0.199 0.000 1.281 156 M CA -0.971 54.389 55.300 0.099 0.000 0.814 156 M CB 1.938 34.584 32.600 0.076 0.000 1.719 156 M HN 0.655 nan 8.290 nan 0.000 0.457 157 A N 0.378 123.252 122.820 0.090 0.000 2.429 157 A HA 0.703 5.023 4.320 -0.000 0.000 0.242 157 A C 0.387 177.963 177.584 -0.013 0.000 1.088 157 A CA 0.782 52.870 52.037 0.086 0.000 0.784 157 A CB -0.321 18.804 19.000 0.209 0.000 1.038 157 A HN 1.111 nan 8.150 nan 0.000 0.501 158 G N -1.252 107.421 108.800 -0.213 0.000 2.368 158 G HA2 0.349 4.309 3.960 -0.000 0.000 0.302 158 G HA3 0.349 4.309 3.960 -0.000 0.000 0.302 158 G C -0.747 173.908 174.900 -0.408 0.000 1.329 158 G CA -0.280 44.444 45.100 -0.626 0.000 0.935 158 G HN 1.370 nan 8.290 nan 0.000 0.590 159 H N -0.090 118.701 119.070 -0.464 0.000 2.897 159 H HA 0.488 5.044 4.556 -0.000 0.000 0.347 159 H C -1.022 174.263 175.328 -0.071 0.000 1.068 159 H CA 0.949 56.862 56.048 -0.225 0.000 1.426 159 H CB 0.537 30.186 29.762 -0.188 0.000 1.410 159 H HN 0.744 nan 8.280 nan 0.000 0.597 160 Y N 3.708 123.958 120.300 -0.083 0.000 2.436 160 Y HA 0.402 4.952 4.550 -0.000 0.000 0.327 160 Y C -0.198 175.634 175.900 -0.113 0.000 1.138 160 Y CA 0.129 58.159 58.100 -0.116 0.000 1.042 160 Y CB 0.847 39.154 38.460 -0.256 0.000 1.302 160 Y HN 1.066 nan 8.280 nan 0.000 0.439 161 G N 2.646 111.457 108.800 0.017 0.000 2.698 161 G HA2 0.275 4.235 3.960 -0.000 0.000 0.225 161 G HA3 0.275 4.235 3.960 -0.000 0.000 0.225 161 G C 0.369 175.265 174.900 -0.005 0.000 1.345 161 G CA 0.276 45.267 45.100 -0.182 0.000 0.871 161 G HN 2.275 nan 8.290 nan 0.000 0.540 162 A N -1.459 121.339 122.820 -0.037 0.000 2.899 162 A HA 0.030 4.350 4.320 -0.000 0.000 0.257 162 A C 0.689 178.299 177.584 0.042 0.000 1.335 162 A CA 3.291 55.343 52.037 0.025 0.000 0.924 162 A CB -2.157 16.906 19.000 0.106 0.000 1.105 162 A HN 2.388 nan 8.150 nan 0.000 0.765 163 E N -0.906 119.312 120.200 0.030 0.000 2.259 163 E HA 0.688 5.038 4.350 -0.000 0.000 0.257 163 E C 0.179 176.786 176.600 0.011 0.000 0.998 163 E CA -1.195 55.220 56.400 0.025 0.000 0.866 163 E CB 0.747 30.471 29.700 0.039 0.000 1.220 163 E HN 0.413 nan 8.360 nan 0.000 0.415 164 R N 0.819 121.324 120.500 0.009 0.000 2.442 164 R HA 0.272 4.612 4.340 -0.000 0.000 0.291 164 R C -1.253 175.051 176.300 0.007 0.000 1.069 164 R CA -0.215 55.887 56.100 0.003 0.000 1.022 164 R CB 0.414 30.715 30.300 0.001 0.000 0.976 164 R HN 0.452 nan 8.270 nan 0.000 0.443 165 V N 3.380 123.294 119.914 0.001 0.000 2.638 165 V HA 0.320 4.440 4.120 -0.000 0.000 0.306 165 V C -0.530 175.560 176.094 -0.005 0.000 1.052 165 V CA -0.790 61.511 62.300 0.002 0.000 0.885 165 V CB 2.326 34.151 31.823 0.002 0.000 0.999 165 V HN 0.802 nan 8.190 nan 0.000 0.424 166 T N 3.712 118.263 114.554 -0.004 0.000 2.833 166 T HA 0.462 4.812 4.350 -0.000 0.000 0.297 166 T C -0.491 174.202 174.700 -0.012 0.000 1.015 166 T CA -0.277 61.816 62.100 -0.011 0.000 0.963 166 T CB 1.448 70.310 68.868 -0.010 0.000 0.955 166 T HN 0.681 nan 8.240 nan 0.000 0.449 167 V N 5.586 125.488 119.914 -0.019 0.000 2.539 167 V HA 0.689 4.809 4.120 -0.000 0.000 0.292 167 V C -0.465 175.611 176.094 -0.031 0.000 1.045 167 V CA -0.746 61.541 62.300 -0.021 0.000 0.945 167 V CB 1.059 32.868 31.823 -0.023 0.000 0.993 167 V HN 0.833 nan 8.190 nan 0.000 0.464 168 M N 4.724 124.306 119.600 -0.029 0.000 2.578 168 M HA 0.460 4.940 4.480 -0.000 0.000 0.321 168 M C 0.548 176.823 176.300 -0.042 0.000 1.182 168 M CA -0.397 54.882 55.300 -0.035 0.000 0.965 168 M CB 1.226 33.811 32.600 -0.025 0.000 1.694 168 M HN 0.925 nan 8.290 nan 0.000 0.461 169 N N 0.802 119.470 118.700 -0.053 0.000 2.815 169 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 169 N C -1.627 173.844 175.510 -0.065 0.000 1.110 169 N CA -0.211 52.806 53.050 -0.056 0.000 0.699 169 N CB -0.596 37.867 38.487 -0.039 0.000 1.040 169 N HN 0.345 nan 8.380 nan 0.000 0.555 170 L N 1.471 122.643 121.223 -0.084 0.000 2.349 170 L HA 0.225 4.565 4.340 -0.000 0.000 0.275 170 L C 1.035 177.843 176.870 -0.103 0.000 1.115 170 L CA 0.431 55.219 54.840 -0.087 0.000 0.820 170 L CB 0.882 42.886 42.059 -0.093 0.000 1.135 170 L HN 0.123 nan 8.230 nan 0.000 0.445 171 E N 1.993 122.145 120.200 -0.081 0.000 2.328 171 E HA 0.088 4.438 4.350 -0.000 0.000 0.265 171 E C -0.878 175.665 176.600 -0.094 0.000 1.057 171 E CA -0.378 55.975 56.400 -0.079 0.000 0.916 171 E CB 0.746 30.413 29.700 -0.055 0.000 0.993 171 E HN 0.353 nan 8.360 nan 0.000 0.446 172 V N 6.652 126.495 119.914 -0.118 0.000 2.421 172 V HA -0.047 4.073 4.120 -0.000 0.000 0.271 172 V C 1.091 177.147 176.094 -0.063 0.000 1.031 172 V CA -0.065 62.166 62.300 -0.116 0.000 1.032 172 V CB 0.712 32.447 31.823 -0.147 0.000 1.009 172 V HN 0.552 nan 8.190 nan 0.000 0.477 173 V N 4.160 124.044 119.914 -0.050 0.000 2.436 173 V HA 0.051 4.171 4.120 -0.000 0.000 0.130 173 V C 1.085 177.171 176.094 -0.014 0.000 0.873 173 V CA 0.257 62.539 62.300 -0.031 0.000 1.409 173 V CB -0.024 31.779 31.823 -0.034 0.000 0.866 173 V HN 0.867 nan 8.190 nan 0.000 0.406 174 D N -0.556 119.841 120.400 -0.006 0.000 2.369 174 D HA 0.302 4.942 4.640 -0.000 0.000 0.241 174 D C -0.541 175.770 176.300 0.017 0.000 1.271 174 D CA 0.383 54.389 54.000 0.008 0.000 0.942 174 D CB 1.290 42.097 40.800 0.012 0.000 1.129 174 D HN 0.374 nan 8.370 nan 0.000 0.476 175 V N 0.148 120.080 119.914 0.031 0.000 2.808 175 V HA 0.557 4.677 4.120 -0.000 0.000 0.308 175 V C -1.192 174.927 176.094 0.041 0.000 1.099 175 V CA -0.728 61.600 62.300 0.046 0.000 0.920 175 V CB 1.727 33.594 31.823 0.074 0.000 1.014 175 V HN 0.387 nan 8.190 nan 0.000 0.425 176 I N 8.588 129.183 120.570 0.042 0.000 2.460 176 I HA 0.490 4.659 4.170 -0.000 0.000 0.277 176 I C -1.432 174.707 176.117 0.036 0.000 1.057 176 I CA -1.731 59.589 61.300 0.034 0.000 1.179 176 I CB 2.234 40.252 38.000 0.030 0.000 1.329 176 I HN 0.581 nan 8.210 nan 0.000 0.478 177 P HA -0.212 nan 4.420 nan 0.000 0.215 177 P C 1.404 178.718 177.300 0.025 0.000 1.153 177 P CA 1.252 64.370 63.100 0.030 0.000 0.853 177 P CB 0.574 32.288 31.700 0.024 0.000 0.788 178 E N 0.656 120.869 120.200 0.021 0.000 2.068 178 E HA -0.248 4.102 4.350 -0.000 0.000 0.207 178 E C 1.840 178.450 176.600 0.017 0.000 1.032 178 E CA 2.036 58.446 56.400 0.017 0.000 0.839 178 E CB -0.630 29.080 29.700 0.016 0.000 0.758 178 E HN 0.101 nan 8.360 nan 0.000 0.457 179 E N -1.175 119.038 120.200 0.021 0.000 2.498 179 E HA 0.157 4.507 4.350 -0.000 0.000 0.203 179 E C -0.451 176.167 176.600 0.030 0.000 1.013 179 E CA 0.211 56.624 56.400 0.021 0.000 0.927 179 E CB 0.475 30.187 29.700 0.020 0.000 1.012 179 E HN 0.277 nan 8.360 nan 0.000 0.482 180 N N 0.072 118.794 118.700 0.037 0.000 2.926 180 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 180 N C -0.971 174.580 175.510 0.068 0.000 1.100 180 N CA 0.291 53.373 53.050 0.054 0.000 0.777 180 N CB -0.978 37.542 38.487 0.055 0.000 1.112 180 N HN 0.101 nan 8.380 nan 0.000 0.552 181 L N 0.374 121.630 121.223 0.055 0.000 2.469 181 L HA 0.673 5.013 4.340 -0.000 0.000 0.253 181 L C 0.499 177.405 176.870 0.060 0.000 1.143 181 L CA -0.360 54.512 54.840 0.054 0.000 0.804 181 L CB 0.523 42.605 42.059 0.037 0.000 1.214 181 L HN 0.191 nan 8.230 nan 0.000 0.476 182 L N 1.191 122.443 121.223 0.048 0.000 2.641 182 L HA 0.498 4.838 4.340 -0.000 0.000 0.261 182 L C -1.639 175.237 176.870 0.010 0.000 0.926 182 L CA -0.325 54.541 54.840 0.043 0.000 0.917 182 L CB 1.630 43.728 42.059 0.065 0.000 1.361 182 L HN 0.275 nan 8.230 nan 0.000 0.417 183 L N 5.498 126.718 121.223 -0.006 0.000 2.333 183 L HA 0.856 5.196 4.340 -0.000 0.000 0.280 183 L C -0.259 176.583 176.870 -0.046 0.000 1.004 183 L CA -0.457 54.369 54.840 -0.023 0.000 0.820 183 L CB 1.937 43.984 42.059 -0.019 0.000 1.247 183 L HN 0.493 nan 8.230 nan 0.000 0.416 184 V N -0.288 119.593 119.914 -0.056 0.000 3.046 184 V HA 0.595 4.715 4.120 -0.000 0.000 0.316 184 V C -0.131 175.925 176.094 -0.063 0.000 1.104 184 V CA -1.129 61.127 62.300 -0.073 0.000 1.006 184 V CB 1.937 33.706 31.823 -0.091 0.000 1.058 184 V HN 0.567 nan 8.190 nan 0.000 0.440 185 K N 1.850 122.212 120.400 -0.064 0.000 2.171 185 K HA 0.484 4.804 4.320 -0.000 0.000 0.274 185 K C 0.878 177.446 176.600 -0.053 0.000 1.110 185 K CA 1.036 57.289 56.287 -0.057 0.000 0.952 185 K CB 0.061 32.529 32.500 -0.053 0.000 1.309 185 K HN 1.370 nan 8.250 nan 0.000 0.414 186 G N 3.003 111.773 108.800 -0.050 0.000 2.972 186 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.265 186 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.265 186 G C -0.207 174.669 174.900 -0.039 0.000 1.506 186 G CA -0.211 44.862 45.100 -0.044 0.000 1.016 186 G HN 0.694 nan 8.290 nan 0.000 0.563 187 A N 0.412 123.211 122.820 -0.036 0.000 2.489 187 A HA 0.571 4.891 4.320 -0.000 0.000 0.289 187 A C 0.209 177.772 177.584 -0.034 0.000 1.216 187 A CA 0.993 53.012 52.037 -0.031 0.000 0.883 187 A CB 0.253 19.238 19.000 -0.025 0.000 1.110 187 A HN 2.133 nan 8.150 nan 0.000 0.523 188 V N 6.441 126.335 119.914 -0.034 0.000 2.482 188 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 188 V C -2.413 173.663 176.094 -0.031 0.000 1.026 188 V CA -2.065 60.214 62.300 -0.035 0.000 0.856 188 V CB 2.086 33.886 31.823 -0.038 0.000 1.001 188 V HN 0.806 nan 8.190 nan 0.000 0.424 189 P HA 0.444 nan 4.420 nan 0.000 0.271 189 P C 0.279 177.561 177.300 -0.031 0.000 1.233 189 P CA 1.292 64.375 63.100 -0.029 0.000 0.789 189 P CB 0.778 32.464 31.700 -0.024 0.000 0.951 190 G N 0.780 109.559 108.800 -0.036 0.000 2.758 190 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 190 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 190 G C -2.984 171.896 174.900 -0.032 0.000 1.389 190 G CA -0.677 44.402 45.100 -0.035 0.000 0.845 190 G HN 0.643 nan 8.290 nan 0.000 0.572 191 P HA 0.177 nan 4.420 nan 0.000 0.274 191 P C 0.298 177.589 177.300 -0.016 0.000 1.246 191 P CA -0.454 62.631 63.100 -0.025 0.000 0.795 191 P CB 0.558 32.244 31.700 -0.024 0.000 1.006 192 N N -0.359 118.333 118.700 -0.013 0.000 2.345 192 N HA 0.172 4.912 4.740 -0.000 0.000 0.243 192 N C 1.350 176.861 175.510 0.003 0.000 1.246 192 N CA 1.112 54.160 53.050 -0.004 0.000 0.863 192 N CB -0.230 38.255 38.487 -0.004 0.000 1.096 192 N HN 0.785 nan 8.380 nan 0.000 0.446 193 G N 0.204 109.012 108.800 0.013 0.000 2.225 193 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.254 193 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.254 193 G C 0.430 175.346 174.900 0.028 0.000 0.988 193 G CA -0.059 45.055 45.100 0.024 0.000 0.625 193 G HN 0.859 nan 8.290 nan 0.000 0.527 194 G N -0.211 108.598 108.800 0.014 0.000 2.467 194 G HA2 0.620 4.580 3.960 -0.000 0.000 0.257 194 G HA3 0.620 4.580 3.960 -0.000 0.000 0.257 194 G C 0.187 175.092 174.900 0.007 0.000 1.227 194 G CA 0.044 45.149 45.100 0.008 0.000 0.835 194 G HN 1.214 nan 8.290 nan 0.000 0.556 195 L N 2.475 123.700 121.223 0.002 0.000 2.416 195 L HA 0.576 4.916 4.340 -0.000 0.000 0.272 195 L C 0.340 177.176 176.870 -0.058 0.000 1.161 195 L CA -0.296 54.525 54.840 -0.032 0.000 0.845 195 L CB 1.031 43.076 42.059 -0.023 0.000 1.119 195 L HN 0.489 nan 8.230 nan 0.000 0.464 196 V N 3.826 123.680 119.914 -0.100 0.000 3.141 196 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 196 V C -0.520 175.506 176.094 -0.115 0.000 1.157 196 V CA -0.774 61.475 62.300 -0.084 0.000 1.041 196 V CB 1.758 33.541 31.823 -0.067 0.000 1.071 196 V HN 0.957 nan 8.190 nan 0.000 0.441 197 I N 0.656 121.181 120.570 -0.075 0.000 2.647 197 I HA 0.881 5.051 4.170 -0.000 0.000 0.295 197 I C -1.608 174.493 176.117 -0.027 0.000 1.078 197 I CA -0.936 60.326 61.300 -0.063 0.000 1.048 197 I CB 2.371 40.343 38.000 -0.047 0.000 1.239 197 I HN 0.512 nan 8.210 nan 0.000 0.421 198 V N 6.619 126.541 119.914 0.014 0.000 2.444 198 V HA 0.656 4.776 4.120 -0.000 0.000 0.294 198 V C -0.286 175.905 176.094 0.162 0.000 1.022 198 V CA -0.493 61.838 62.300 0.050 0.000 0.850 198 V CB 1.622 33.494 31.823 0.082 0.000 0.992 198 V HN 0.975 nan 8.190 nan 0.000 0.426 199 R N 2.528 123.083 120.500 0.092 0.000 2.799 199 R HA 0.693 5.033 4.340 -0.000 0.000 0.270 199 R C -0.743 175.588 176.300 0.050 0.000 1.010 199 R CA -0.936 55.252 56.100 0.147 0.000 0.916 199 R CB 1.723 32.045 30.300 0.036 0.000 1.228 199 R HN 0.560 nan 8.270 nan 0.000 0.469 200 E N 1.582 121.837 120.200 0.092 0.000 2.408 200 E HA 0.073 4.423 4.350 -0.000 0.000 0.259 200 E C -0.613 175.968 176.600 -0.030 0.000 1.110 200 E CA -0.094 56.313 56.400 0.011 0.000 0.929 200 E CB 0.324 30.063 29.700 0.066 0.000 0.971 200 E HN 0.553 nan 8.360 nan 0.000 0.438 201 T N 2.014 116.538 114.554 -0.049 0.000 2.680 201 T HA 0.067 4.417 4.350 -0.000 0.000 0.314 201 T C 0.625 175.312 174.700 -0.023 0.000 1.045 201 T CA -0.051 62.024 62.100 -0.042 0.000 1.025 201 T CB 0.142 68.984 68.868 -0.044 0.000 1.000 201 T HN 0.374 nan 8.240 nan 0.000 0.535 202 K N -0.039 120.350 120.400 -0.019 0.000 2.455 202 K HA 0.175 4.495 4.320 -0.000 0.000 0.206 202 K C 1.550 178.144 176.600 -0.010 0.000 1.027 202 K CA -0.183 56.098 56.287 -0.011 0.000 1.113 202 K CB 0.257 32.753 32.500 -0.007 0.000 0.850 202 K HN 0.465 nan 8.250 nan 0.000 0.503 203 K N 0.224 120.616 120.400 -0.014 0.000 2.293 203 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 203 K C 1.037 177.633 176.600 -0.008 0.000 1.045 203 K CA 2.043 58.322 56.287 -0.012 0.000 0.933 203 K CB 0.057 32.547 32.500 -0.016 0.000 0.736 203 K HN 0.086 nan 8.250 nan 0.000 0.463 204 A N -1.615 121.202 122.820 -0.006 0.000 1.594 204 A HA 0.701 5.021 4.320 -0.000 0.000 0.200 204 A C 0.138 177.722 177.584 0.001 0.000 1.674 204 A CA 0.268 52.304 52.037 -0.002 0.000 1.272 204 A CB 0.112 19.111 19.000 -0.002 0.000 1.157 204 A HN 0.646 nan 8.150 nan 0.000 0.486 205 A N 0.000 122.820 122.820 0.001 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