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 3pyo_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.095 176.300 -0.341 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 K N 0.988 121.173 120.400 -0.358 0.000 2.402 2 K HA 0.626 4.946 4.320 0.000 0.000 0.265 2 K C 0.538 176.697 176.600 -0.735 0.000 0.978 2 K CA 0.615 56.479 56.287 -0.705 0.000 0.913 2 K CB 0.313 32.624 32.500 -0.315 0.000 0.954 2 K HN 0.773 nan 8.250 nan 0.000 0.511 3 G N 0.212 108.536 108.800 -0.793 0.000 2.616 3 G HA2 0.526 4.486 3.960 0.000 0.000 0.294 3 G HA3 0.526 4.486 3.960 0.000 0.000 0.294 3 G C -2.045 172.794 174.900 -0.102 0.000 1.489 3 G CA -0.580 44.329 45.100 -0.318 0.000 0.836 3 G HN 0.475 nan 8.290 nan 0.000 0.527 4 I N -0.046 120.574 120.570 0.085 0.000 2.728 4 I HA 0.406 4.576 4.170 0.000 0.000 0.286 4 I C -1.316 174.926 176.117 0.207 0.000 1.623 4 I CA -0.723 60.667 61.300 0.150 0.000 1.048 4 I CB 1.258 39.342 38.000 0.140 0.000 1.474 4 I HN 0.620 nan 8.210 nan 0.000 0.439 5 L N 6.343 127.730 121.223 0.274 0.000 2.456 5 L HA 0.963 5.303 4.340 0.000 0.000 0.257 5 L C 0.829 178.028 176.870 0.548 0.000 1.162 5 L CA -0.126 54.919 54.840 0.342 0.000 0.808 5 L CB 0.674 42.994 42.059 0.435 0.000 1.136 5 L HN 0.862 nan 8.230 nan 0.000 0.466 6 G N -0.187 108.792 108.800 0.298 0.000 2.495 6 G HA2 0.528 4.488 3.960 0.000 0.000 0.294 6 G HA3 0.528 4.488 3.960 0.000 0.000 0.294 6 G C -1.614 173.270 174.900 -0.027 0.000 1.397 6 G CA -0.314 44.978 45.100 0.321 0.000 0.790 6 G HN 0.607 nan 8.290 nan 0.000 0.486 7 V N -1.957 117.992 119.914 0.059 0.000 2.656 7 V HA 0.779 4.899 4.120 0.000 0.000 0.307 7 V C 0.028 176.128 176.094 0.010 0.000 1.051 7 V CA -1.299 60.984 62.300 -0.030 0.000 0.893 7 V CB 1.614 33.415 31.823 -0.037 0.000 0.999 7 V HN 0.919 nan 8.190 nan 0.000 0.426 8 K N 2.880 123.270 120.400 -0.017 0.000 2.419 8 K HA 0.254 4.574 4.320 0.000 0.000 0.282 8 K C 0.794 177.392 176.600 -0.003 0.000 1.056 8 K CA 0.521 56.801 56.287 -0.011 0.000 1.035 8 K CB 1.365 33.850 32.500 -0.026 0.000 0.921 8 K HN 1.049 nan 8.250 nan 0.000 0.472 9 V N 1.735 121.653 119.914 0.007 0.000 3.307 9 V HA 0.408 4.528 4.120 0.000 0.000 0.253 9 V C 0.583 176.678 176.094 0.002 0.000 1.149 9 V CA 1.204 63.510 62.300 0.011 0.000 1.112 9 V CB -0.328 31.509 31.823 0.023 0.000 0.777 9 V HN 0.976 nan 8.190 nan 0.000 0.464 10 G N 0.458 109.255 108.800 -0.005 0.000 2.369 10 G HA2 0.390 4.350 3.960 0.000 0.000 0.293 10 G HA3 0.390 4.350 3.960 0.000 0.000 0.293 10 G C -1.096 173.796 174.900 -0.014 0.000 1.301 10 G CA -0.429 44.665 45.100 -0.010 0.000 0.913 10 G HN 1.315 nan 8.290 nan 0.000 0.540 11 M N -0.700 118.889 119.600 -0.018 0.000 2.325 11 M HA 0.803 5.283 4.480 0.000 0.000 0.285 11 M C -0.529 175.754 176.300 -0.029 0.000 1.119 11 M CA -0.296 54.989 55.300 -0.025 0.000 0.959 11 M CB 2.152 34.733 32.600 -0.030 0.000 1.737 11 M HN 1.607 nan 8.290 nan 0.000 0.486 12 T N -0.325 114.207 114.554 -0.035 0.000 2.778 12 T HA 0.783 5.133 4.350 0.000 0.000 0.293 12 T C -0.997 173.660 174.700 -0.072 0.000 1.144 12 T CA -1.136 60.936 62.100 -0.046 0.000 1.010 12 T CB 1.925 70.774 68.868 -0.032 0.000 1.325 12 T HN 1.072 nan 8.240 nan 0.000 0.515 13 R N 0.333 120.768 120.500 -0.108 0.000 2.604 13 R HA 0.765 5.105 4.340 0.000 0.000 0.287 13 R C -0.581 175.579 176.300 -0.234 0.000 0.970 13 R CA -0.935 55.057 56.100 -0.180 0.000 0.946 13 R CB 0.683 30.840 30.300 -0.239 0.000 1.127 13 R HN 0.693 nan 8.270 nan 0.000 0.473 14 I N -1.889 118.531 120.570 -0.251 0.000 3.133 14 I HA 0.575 4.745 4.170 0.000 0.000 0.311 14 I C -0.985 174.890 176.117 -0.404 0.000 1.072 14 I CA -1.628 59.542 61.300 -0.218 0.000 1.015 14 I CB 0.815 38.782 38.000 -0.054 0.000 1.233 14 I HN 0.489 nan 8.210 nan 0.000 0.473 15 F N 1.362 121.312 119.950 -0.000 0.000 2.388 15 F HA 0.650 5.177 4.527 0.000 0.000 0.358 15 F C 1.120 176.920 175.800 0.000 0.000 1.122 15 F CA -0.505 57.495 58.000 -0.000 0.000 1.056 15 F CB 1.459 40.460 39.000 0.000 0.000 1.155 15 F HN 0.561 nan 8.300 nan 0.000 0.461 16 R N 2.261 122.837 120.500 0.127 0.000 2.247 16 R HA -0.133 4.207 4.340 0.000 0.000 0.179 16 R C 1.562 177.916 176.300 0.089 0.000 0.910 16 R CA 2.611 58.757 56.100 0.078 0.000 1.095 16 R CB -0.350 29.977 30.300 0.045 0.000 0.663 16 R HN 0.673 nan 8.270 nan 0.000 0.538 17 D N -2.824 117.621 120.400 0.074 0.000 2.379 17 D HA 0.070 4.710 4.640 0.000 0.000 0.218 17 D C 0.156 176.492 176.300 0.060 0.000 1.006 17 D CA 0.481 54.515 54.000 0.057 0.000 0.893 17 D CB 0.354 41.176 40.800 0.037 0.000 1.019 17 D HN 0.375 nan 8.370 nan 0.000 0.503 18 D N -1.050 119.399 120.400 0.081 0.000 2.811 18 D HA 0.063 4.703 4.640 0.000 0.000 0.370 18 D C -0.539 175.831 176.300 0.117 0.000 1.412 18 D CA -0.207 53.839 54.000 0.076 0.000 0.964 18 D CB 1.093 41.914 40.800 0.035 0.000 1.637 18 D HN 0.336 nan 8.370 nan 0.000 0.377 19 R N 0.111 120.696 120.500 0.141 0.000 2.750 19 R HA 0.842 5.182 4.340 0.000 0.000 0.281 19 R C -0.594 175.793 176.300 0.145 0.000 0.972 19 R CA -0.718 55.465 56.100 0.139 0.000 0.912 19 R CB 1.720 32.060 30.300 0.067 0.000 1.187 19 R HN -0.142 nan 8.270 nan 0.000 0.464 20 A N 2.352 125.228 122.820 0.093 0.000 2.425 20 A HA 0.480 4.800 4.320 0.000 0.000 0.249 20 A C -0.494 176.991 177.584 -0.165 0.000 1.084 20 A CA -0.458 51.463 52.037 -0.193 0.000 0.781 20 A CB 0.827 19.680 19.000 -0.245 0.000 1.019 20 A HN 0.465 nan 8.150 nan 0.000 0.490 21 V N 4.679 124.450 119.914 -0.238 0.000 2.524 21 V HA 0.323 4.443 4.120 0.000 0.000 0.297 21 V C -2.615 173.388 176.094 -0.153 0.000 1.035 21 V CA -1.347 60.867 62.300 -0.143 0.000 0.867 21 V CB 2.004 33.773 31.823 -0.091 0.000 1.004 21 V HN 0.789 nan 8.190 nan 0.000 0.426 22 P HA 0.272 nan 4.420 nan 0.000 0.276 22 P C -0.773 176.481 177.300 -0.077 0.000 1.253 22 P CA 0.077 63.118 63.100 -0.098 0.000 0.766 22 P CB 0.851 32.506 31.700 -0.074 0.000 0.845 23 V N 0.702 120.573 119.914 -0.073 0.000 2.709 23 V HA 0.669 4.789 4.120 0.000 0.000 0.308 23 V C -0.235 175.832 176.094 -0.046 0.000 1.062 23 V CA -0.636 61.630 62.300 -0.057 0.000 0.901 23 V CB 1.862 33.653 31.823 -0.053 0.000 1.003 23 V HN 0.397 nan 8.190 nan 0.000 0.425 24 T N 3.035 117.565 114.554 -0.041 0.000 2.909 24 T HA 0.632 4.982 4.350 0.000 0.000 0.289 24 T C -0.474 174.211 174.700 -0.024 0.000 1.005 24 T CA -0.206 61.875 62.100 -0.032 0.000 1.084 24 T CB 1.122 69.969 68.868 -0.034 0.000 0.975 24 T HN 0.932 nan 8.240 nan 0.000 0.509 25 V N 6.589 126.494 119.914 -0.014 0.000 2.357 25 V HA 0.458 4.578 4.120 0.000 0.000 0.284 25 V C -0.149 175.950 176.094 0.009 0.000 1.018 25 V CA -0.963 61.336 62.300 -0.002 0.000 0.841 25 V CB 0.873 32.698 31.823 0.003 0.000 0.991 25 V HN 0.700 nan 8.190 nan 0.000 0.437 26 I N 4.950 125.531 120.570 0.018 0.000 2.676 26 I HA 0.516 4.686 4.170 0.000 0.000 0.309 26 I C -0.198 175.959 176.117 0.066 0.000 0.990 26 I CA -1.080 60.242 61.300 0.038 0.000 1.168 26 I CB 1.901 39.923 38.000 0.036 0.000 1.343 26 I HN 0.485 nan 8.210 nan 0.000 0.482 27 L N 3.454 124.738 121.223 0.101 0.000 2.388 27 L HA 0.598 4.938 4.340 0.000 0.000 0.267 27 L C -0.236 176.765 176.870 0.218 0.000 0.995 27 L CA -0.424 54.494 54.840 0.130 0.000 0.864 27 L CB 1.266 43.399 42.059 0.122 0.000 1.216 27 L HN 0.755 nan 8.230 nan 0.000 0.430 28 A N 4.376 127.297 122.820 0.168 0.000 3.175 28 A HA 0.555 4.875 4.320 0.000 0.000 0.289 28 A C 0.786 178.361 177.584 -0.015 0.000 1.429 28 A CA -0.059 52.087 52.037 0.181 0.000 1.155 28 A CB -0.243 18.868 19.000 0.184 0.000 1.169 28 A HN 0.771 nan 8.150 nan 0.000 0.574 29 G N 1.449 110.147 108.800 -0.170 0.000 2.760 29 G HA2 0.304 4.264 3.960 0.000 0.000 0.236 29 G HA3 0.304 4.264 3.960 0.000 0.000 0.236 29 G C -2.505 172.195 174.900 -0.333 0.000 1.243 29 G CA -0.643 44.278 45.100 -0.297 0.000 0.850 29 G HN 0.404 nan 8.290 nan 0.000 0.595 30 P HA 0.133 nan 4.420 nan 0.000 0.261 30 P C -0.348 176.840 177.300 -0.187 0.000 1.203 30 P CA -0.041 62.967 63.100 -0.152 0.000 0.767 30 P CB 0.310 31.949 31.700 -0.102 0.000 0.785 31 C N 7.942 127.168 119.300 -0.123 0.000 2.239 31 C HA 0.322 4.782 4.460 0.000 0.000 0.325 31 C C -2.042 172.949 174.990 0.003 0.000 1.231 31 C CA -1.633 57.346 59.018 -0.065 0.000 1.652 31 C CB 0.300 28.047 27.740 0.012 0.000 2.284 31 C HN 0.473 nan 8.230 nan 0.000 0.499 32 P HA 0.084 nan 4.420 nan 0.000 0.276 32 P C 0.026 177.362 177.300 0.061 0.000 1.243 32 P CA 0.072 63.196 63.100 0.039 0.000 0.768 32 P CB 0.570 32.306 31.700 0.060 0.000 0.856 33 V N 5.302 125.239 119.914 0.038 0.000 2.673 33 V HA -0.035 4.085 4.120 0.000 0.000 0.303 33 V C 0.842 176.962 176.094 0.043 0.000 1.046 33 V CA 0.806 63.126 62.300 0.033 0.000 1.126 33 V CB 0.498 32.315 31.823 -0.011 0.000 0.934 33 V HN 0.365 nan 8.190 nan 0.000 0.487 34 V N 5.316 125.263 119.914 0.055 0.000 3.484 34 V HA 0.315 4.435 4.120 0.000 0.000 0.252 34 V C 0.425 176.527 176.094 0.013 0.000 1.282 34 V CA 0.835 63.170 62.300 0.058 0.000 1.104 34 V CB 0.116 31.999 31.823 0.101 0.000 0.868 34 V HN 0.958 nan 8.190 nan 0.000 0.457 35 Q N 0.781 120.593 119.800 0.020 0.000 2.443 35 Q HA 0.335 4.675 4.340 0.000 0.000 0.241 35 Q C -1.318 174.672 176.000 -0.016 0.000 0.880 35 Q CA -0.460 55.336 55.803 -0.013 0.000 0.974 35 Q CB 1.543 30.295 28.738 0.022 0.000 1.482 35 Q HN 0.402 nan 8.270 nan 0.000 0.448 36 R N 3.026 123.496 120.500 -0.050 0.000 2.221 36 R HA 0.450 4.790 4.340 0.000 0.000 0.327 36 R C -0.491 175.756 176.300 -0.089 0.000 1.033 36 R CA -0.338 55.722 56.100 -0.067 0.000 0.887 36 R CB 1.077 31.327 30.300 -0.084 0.000 1.057 36 R HN 0.341 nan 8.270 nan 0.000 0.455 37 R N 1.747 122.176 120.500 -0.118 0.000 2.229 37 R HA 0.188 4.528 4.340 0.000 0.000 0.332 37 R C 0.117 176.264 176.300 -0.254 0.000 0.989 37 R CA -0.388 55.581 56.100 -0.218 0.000 0.842 37 R CB 1.506 31.597 30.300 -0.348 0.000 1.119 37 R HN 0.647 nan 8.270 nan 0.000 0.456 38 T N -0.446 113.989 114.554 -0.198 0.000 2.897 38 T HA 0.298 4.648 4.350 0.000 0.000 0.278 38 T C -1.920 172.680 174.700 -0.166 0.000 0.981 38 T CA -2.048 59.962 62.100 -0.150 0.000 0.973 38 T CB 1.564 70.375 68.868 -0.095 0.000 1.092 38 T HN 0.176 nan 8.240 nan 0.000 0.543 39 P HA 0.009 nan 4.420 nan 0.000 0.225 39 P C 1.000 178.268 177.300 -0.054 0.000 1.148 39 P CA 0.818 63.882 63.100 -0.061 0.000 0.779 39 P CB 0.073 31.761 31.700 -0.020 0.000 0.780 40 E N 0.250 120.414 120.200 -0.060 0.000 2.021 40 E HA -0.094 4.256 4.350 0.000 0.000 0.189 40 E C 1.771 178.340 176.600 -0.053 0.000 0.980 40 E CA 1.011 57.383 56.400 -0.046 0.000 0.803 40 E CB -0.388 29.287 29.700 -0.043 0.000 0.766 40 E HN 0.272 nan 8.360 nan 0.000 0.449 41 K N 0.437 120.792 120.400 -0.075 0.000 2.155 41 K HA -0.047 4.273 4.320 0.000 0.000 0.203 41 K C 0.700 177.250 176.600 -0.083 0.000 1.052 41 K CA 1.417 57.659 56.287 -0.074 0.000 0.948 41 K CB 0.141 32.590 32.500 -0.085 0.000 0.728 41 K HN 0.060 nan 8.250 nan 0.000 0.448 42 D N -2.280 118.041 120.400 -0.132 0.000 3.051 42 D HA 0.182 4.822 4.640 0.000 0.000 0.216 42 D C 0.954 177.218 176.300 -0.060 0.000 1.454 42 D CA 0.559 54.480 54.000 -0.131 0.000 1.400 42 D CB 0.571 41.166 40.800 -0.342 0.000 0.975 42 D HN 0.143 nan 8.370 nan 0.000 0.212 43 G N -1.381 107.365 108.800 -0.090 0.000 4.616 43 G HA2 0.132 4.092 3.960 0.000 0.000 0.214 43 G HA3 0.132 4.092 3.960 0.000 0.000 0.214 43 G C -0.767 174.220 174.900 0.145 0.000 0.653 43 G CA -0.114 45.023 45.100 0.061 0.000 0.816 43 G HN 0.291 nan 8.290 nan 0.000 0.601 44 Y N 0.132 120.440 120.300 0.013 0.000 2.677 44 Y HA 0.822 5.372 4.550 0.000 0.000 0.334 44 Y C -0.204 175.707 175.900 0.017 0.000 1.154 44 Y CA -1.064 57.047 58.100 0.018 0.000 1.070 44 Y CB 0.656 39.130 38.460 0.022 0.000 1.294 44 Y HN 0.134 nan 8.280 nan 0.000 0.475 45 T N -0.189 114.454 114.554 0.147 0.000 2.824 45 T HA 0.948 5.298 4.350 0.000 0.000 0.280 45 T C -0.393 174.419 174.700 0.186 0.000 0.995 45 T CA 0.055 62.189 62.100 0.057 0.000 1.009 45 T CB 1.188 70.088 68.868 0.054 0.000 0.955 45 T HN 1.663 nan 8.240 nan 0.000 0.452 46 A N 1.734 124.616 122.820 0.103 0.000 2.490 46 A HA 0.690 5.010 4.320 0.000 0.000 0.292 46 A C -1.689 175.949 177.584 0.089 0.000 1.047 46 A CA -0.888 51.260 52.037 0.184 0.000 0.632 46 A CB 0.890 20.110 19.000 0.368 0.000 1.323 46 A HN 1.023 nan 8.150 nan 0.000 0.448 47 V N 0.662 120.653 119.914 0.129 0.000 2.760 47 V HA 0.486 4.606 4.120 0.000 0.000 0.309 47 V C -0.367 175.798 176.094 0.117 0.000 1.077 47 V CA -0.413 61.931 62.300 0.073 0.000 0.910 47 V CB 1.853 33.683 31.823 0.012 0.000 1.008 47 V HN 0.854 nan 8.190 nan 0.000 0.424 48 Q N 3.836 123.691 119.800 0.091 0.000 2.349 48 Q HA 0.454 4.794 4.340 0.000 0.000 0.254 48 Q C -1.422 174.643 176.000 0.107 0.000 0.980 48 Q CA -0.589 55.276 55.803 0.103 0.000 0.924 48 Q CB 1.044 29.840 28.738 0.097 0.000 1.209 48 Q HN 0.433 nan 8.270 nan 0.000 0.445 49 L N 3.079 124.381 121.223 0.132 0.000 2.282 49 L HA 0.495 4.835 4.340 0.000 0.000 0.288 49 L C 0.864 177.836 176.870 0.170 0.000 1.033 49 L CA 0.029 54.956 54.840 0.145 0.000 0.807 49 L CB 0.776 42.938 42.059 0.171 0.000 1.209 49 L HN 0.645 nan 8.230 nan 0.000 0.423 50 G N 1.441 110.344 108.800 0.173 0.000 2.563 50 G HA2 0.399 4.359 3.960 0.000 0.000 0.283 50 G HA3 0.399 4.359 3.960 0.000 0.000 0.283 50 G C -0.532 174.523 174.900 0.259 0.000 1.309 50 G CA 0.080 45.316 45.100 0.226 0.000 1.022 50 G HN 0.488 nan 8.290 nan 0.000 0.501 51 F N -1.606 118.405 119.950 0.101 0.000 1.996 51 F HA 0.461 4.987 4.527 0.000 0.000 0.215 51 F C -0.111 175.721 175.800 0.053 0.000 1.284 51 F CA -0.532 57.510 58.000 0.070 0.000 1.226 51 F CB -0.266 38.770 39.000 0.060 0.000 1.998 51 F HN 0.252 nan 8.300 nan 0.000 0.114 52 L N 3.446 124.970 121.223 0.501 0.000 2.467 52 L HA 0.263 4.603 4.340 0.000 0.000 0.270 52 L C -2.236 174.704 176.870 0.116 0.000 1.205 52 L CA -1.483 53.520 54.840 0.272 0.000 0.828 52 L CB -0.782 41.450 42.059 0.288 0.000 1.101 52 L HN 0.130 nan 8.230 nan 0.000 0.479 53 P HA 0.014 nan 4.420 nan 0.000 0.271 53 P C -0.945 176.350 177.300 -0.008 0.000 1.233 53 P CA -0.236 62.862 63.100 -0.004 0.000 0.789 53 P CB 0.710 32.404 31.700 -0.010 0.000 0.951 54 Q N 0.714 120.482 119.800 -0.054 0.000 2.345 54 Q HA 0.248 4.588 4.340 0.000 0.000 0.275 54 Q C -0.791 175.172 176.000 -0.061 0.000 1.063 54 Q CA -0.735 55.037 55.803 -0.053 0.000 0.819 54 Q CB 1.742 30.432 28.738 -0.080 0.000 1.356 54 Q HN 0.345 nan 8.270 nan 0.000 0.418 55 N N 3.459 122.138 118.700 -0.035 0.000 2.429 55 N HA 0.057 4.797 4.740 0.000 0.000 0.271 55 N C -1.865 173.620 175.510 -0.041 0.000 1.272 55 N CA -0.845 52.187 53.050 -0.032 0.000 0.921 55 N CB 0.449 38.927 38.487 -0.015 0.000 1.128 55 N HN 0.179 nan 8.380 nan 0.000 0.481 56 P HA -0.202 nan 4.420 nan 0.000 0.220 56 P C 1.081 178.367 177.300 -0.024 0.000 1.144 56 P CA 1.476 64.543 63.100 -0.055 0.000 0.800 56 P CB 0.330 32.000 31.700 -0.049 0.000 0.772 57 K N -0.639 119.752 120.400 -0.015 0.000 2.103 57 K HA -0.077 4.243 4.320 0.000 0.000 0.204 57 K C 2.145 178.748 176.600 0.004 0.000 1.052 57 K CA 1.137 57.422 56.287 -0.003 0.000 0.945 57 K CB -0.695 31.804 32.500 -0.002 0.000 0.722 57 K HN -0.183 nan 8.250 nan 0.000 0.443 58 R N 0.858 121.360 120.500 0.002 0.000 2.189 58 R HA 0.070 4.410 4.340 0.000 0.000 0.223 58 R C 0.456 176.771 176.300 0.025 0.000 1.092 58 R CA 0.841 56.948 56.100 0.012 0.000 0.989 58 R CB -0.040 30.266 30.300 0.009 0.000 0.876 58 R HN 0.186 nan 8.270 nan 0.000 0.457 59 V N 1.657 121.586 119.914 0.025 0.000 3.140 59 V HA 0.101 4.221 4.120 0.000 0.000 0.379 59 V C 1.141 177.276 176.094 0.068 0.000 1.296 59 V CA -0.113 62.224 62.300 0.061 0.000 1.351 59 V CB -0.040 31.817 31.823 0.057 0.000 1.311 59 V HN 0.299 nan 8.190 nan 0.000 0.508 60 N N 1.625 120.353 118.700 0.047 0.000 2.519 60 N HA -0.071 4.669 4.740 0.000 0.000 0.186 60 N C 1.120 176.663 175.510 0.055 0.000 1.062 60 N CA 0.401 53.478 53.050 0.044 0.000 0.910 60 N CB 0.124 38.629 38.487 0.029 0.000 0.958 60 N HN 0.561 nan 8.380 nan 0.000 0.445 61 R N 0.393 120.932 120.500 0.065 0.000 2.924 61 R HA -0.042 4.298 4.340 0.000 0.000 0.272 61 R C -1.327 175.018 176.300 0.074 0.000 1.012 61 R CA -0.869 55.268 56.100 0.062 0.000 1.171 61 R CB -0.196 30.140 30.300 0.062 0.000 1.086 61 R HN 0.039 nan 8.270 nan 0.000 0.489 62 P HA -0.135 nan 4.420 nan 0.000 0.222 62 P C 0.720 178.069 177.300 0.082 0.000 1.142 62 P CA 1.157 64.293 63.100 0.060 0.000 0.788 62 P CB 0.049 31.773 31.700 0.039 0.000 0.767 63 L N -0.957 120.317 121.223 0.085 0.000 2.187 63 L HA -0.217 4.123 4.340 0.000 0.000 0.213 63 L C 2.425 179.452 176.870 0.262 0.000 1.100 63 L CA 1.286 56.176 54.840 0.084 0.000 0.765 63 L CB -0.759 41.369 42.059 0.116 0.000 0.904 63 L HN -0.051 nan 8.230 nan 0.000 0.437 64 K N 0.845 121.411 120.400 0.276 0.000 2.074 64 K HA -0.149 4.171 4.320 0.000 0.000 0.209 64 K C 1.963 178.701 176.600 0.229 0.000 1.048 64 K CA 1.624 58.081 56.287 0.285 0.000 0.926 64 K CB -0.688 31.903 32.500 0.151 0.000 0.713 64 K HN 0.269 nan 8.250 nan 0.000 0.444 65 G N -0.743 108.146 108.800 0.149 0.000 2.403 65 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 65 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 65 G C 1.548 176.498 174.900 0.083 0.000 1.154 65 G CA 0.768 45.927 45.100 0.098 0.000 0.784 65 G HN 0.422 nan 8.290 nan 0.000 0.538 66 H N -0.071 118.984 119.070 -0.025 0.000 2.353 66 H HA -0.025 4.531 4.556 0.000 0.000 0.300 66 H C 2.292 177.545 175.328 -0.125 0.000 1.090 66 H CA 1.300 57.276 56.048 -0.120 0.000 1.327 66 H CB -0.167 29.453 29.762 -0.237 0.000 1.383 66 H HN 0.417 nan 8.280 nan 0.000 0.508 67 F N 0.446 120.487 119.950 0.151 0.000 2.146 67 F HA -0.136 4.391 4.527 0.000 0.000 0.298 67 F C 2.938 178.755 175.800 0.028 0.000 1.096 67 F CA 0.915 58.968 58.000 0.089 0.000 1.275 67 F CB -0.222 38.822 39.000 0.073 0.000 1.008 67 F HN 0.198 nan 8.300 nan 0.000 0.480 68 A N -0.491 122.450 122.820 0.201 0.000 1.969 68 A HA -0.162 4.158 4.320 0.000 0.000 0.218 68 A C 2.190 179.795 177.584 0.035 0.000 1.169 68 A CA 1.080 53.177 52.037 0.100 0.000 0.635 68 A CB -0.519 18.528 19.000 0.078 0.000 0.810 68 A HN 0.121 nan 8.150 nan 0.000 0.445 69 K N -0.187 120.206 120.400 -0.013 0.000 2.281 69 K HA -0.071 4.249 4.320 0.000 0.000 0.203 69 K C 1.348 177.906 176.600 -0.070 0.000 1.046 69 K CA 1.261 57.503 56.287 -0.075 0.000 0.938 69 K CB -0.188 32.206 32.500 -0.178 0.000 0.737 69 K HN 0.454 nan 8.250 nan 0.000 0.458 70 A N -0.887 121.913 122.820 -0.035 0.000 2.508 70 A HA 0.313 4.633 4.320 0.000 0.000 0.250 70 A C 0.682 178.282 177.584 0.027 0.000 1.208 70 A CA 0.595 52.624 52.037 -0.014 0.000 0.960 70 A CB 0.501 19.492 19.000 -0.015 0.000 1.099 70 A HN 0.219 nan 8.150 nan 0.000 0.542 71 G N 0.091 108.920 108.800 0.049 0.000 2.374 71 G HA2 -0.031 3.929 3.960 0.000 0.000 0.289 71 G HA3 -0.031 3.929 3.960 0.000 0.000 0.289 71 G C -0.291 174.647 174.900 0.064 0.000 1.004 71 G CA 0.466 45.598 45.100 0.052 0.000 1.292 71 G HN 1.081 nan 8.290 nan 0.000 0.502 72 V N 0.441 120.423 119.914 0.113 0.000 2.841 72 V HA 0.546 4.666 4.120 0.000 0.000 0.310 72 V C 0.390 176.510 176.094 0.044 0.000 1.090 72 V CA -0.920 61.442 62.300 0.103 0.000 0.930 72 V CB 2.028 33.955 31.823 0.173 0.000 1.014 72 V HN 0.759 nan 8.190 nan 0.000 0.425 73 E N 6.342 126.527 120.200 -0.025 0.000 2.608 73 E HA 0.028 4.378 4.350 0.000 0.000 0.259 73 E C -2.261 174.163 176.600 -0.294 0.000 0.951 73 E CA -0.657 55.670 56.400 -0.121 0.000 0.945 73 E CB 0.564 30.215 29.700 -0.081 0.000 0.916 73 E HN 0.422 nan 8.360 nan 0.000 0.477 74 P HA -0.070 nan 4.420 nan 0.000 0.261 74 P C -0.290 176.658 177.300 -0.586 0.000 1.203 74 P CA 0.052 62.407 63.100 -1.242 0.000 0.767 74 P CB 0.247 31.452 31.700 -0.825 0.000 0.785 75 V N 2.270 122.000 119.914 -0.306 0.000 3.170 75 V HA 0.356 4.476 4.120 0.000 0.000 0.309 75 V C 1.746 177.944 176.094 0.173 0.000 1.071 75 V CA -0.423 61.941 62.300 0.107 0.000 1.063 75 V CB 1.186 33.190 31.823 0.301 0.000 1.123 75 V HN 0.442 nan 8.190 nan 0.000 0.464 76 R N 0.773 121.377 120.500 0.173 0.000 2.112 76 R HA 0.425 4.765 4.340 0.000 0.000 0.216 76 R C 0.242 176.632 176.300 0.150 0.000 1.080 76 R CA 0.674 56.860 56.100 0.143 0.000 0.996 76 R CB 0.111 30.476 30.300 0.108 0.000 0.902 76 R HN 0.816 nan 8.270 nan 0.000 0.449 77 I N 1.235 121.910 120.570 0.175 0.000 2.969 77 I HA 0.355 4.525 4.170 0.000 0.000 0.307 77 I C -1.298 174.914 176.117 0.159 0.000 1.149 77 I CA -1.459 59.914 61.300 0.120 0.000 1.008 77 I CB 2.563 40.585 38.000 0.036 0.000 1.232 77 I HN 0.013 nan 8.210 nan 0.000 0.435 78 L N 1.162 122.444 121.223 0.098 0.000 2.641 78 L HA 0.763 5.103 4.340 0.000 0.000 0.261 78 L C -1.413 175.494 176.870 0.063 0.000 0.926 78 L CA -0.702 54.198 54.840 0.101 0.000 0.917 78 L CB 1.998 44.103 42.059 0.078 0.000 1.361 78 L HN 0.557 nan 8.230 nan 0.000 0.417 79 R N 1.162 121.713 120.500 0.084 0.000 2.867 79 R HA 0.612 4.952 4.340 0.000 0.000 0.268 79 R C -0.897 175.461 176.300 0.097 0.000 1.014 79 R CA -0.647 55.495 56.100 0.070 0.000 0.946 79 R CB 2.031 32.364 30.300 0.055 0.000 1.208 79 R HN 0.718 nan 8.270 nan 0.000 0.477 80 E N 1.407 121.664 120.200 0.094 0.000 2.314 80 E HA 0.394 4.744 4.350 0.000 0.000 0.262 80 E C -0.293 176.389 176.600 0.137 0.000 1.093 80 E CA -0.499 55.979 56.400 0.130 0.000 0.908 80 E CB 0.998 30.787 29.700 0.148 0.000 1.091 80 E HN 0.207 nan 8.360 nan 0.000 0.425 81 I N 2.370 123.054 120.570 0.189 0.000 2.476 81 I HA 0.237 4.407 4.170 0.000 0.000 0.281 81 I C -0.048 176.208 176.117 0.231 0.000 1.040 81 I CA -0.767 60.650 61.300 0.196 0.000 1.094 81 I CB 1.093 39.251 38.000 0.264 0.000 1.219 81 I HN 0.416 nan 8.210 nan 0.000 0.450 82 R N 5.018 125.612 120.500 0.157 0.000 2.756 82 R HA 0.014 4.355 4.340 0.000 0.000 0.264 82 R C -0.199 176.221 176.300 0.200 0.000 1.026 82 R CA 0.667 56.865 56.100 0.164 0.000 1.121 82 R CB 0.074 30.422 30.300 0.079 0.000 0.999 82 R HN 0.570 nan 8.270 nan 0.000 0.449 83 D N 2.205 122.725 120.400 0.201 0.000 2.886 83 D HA -0.291 4.349 4.640 0.000 0.000 0.221 83 D C -1.038 175.421 176.300 0.265 0.000 1.227 83 D CA 1.667 55.776 54.000 0.181 0.000 0.746 83 D CB -0.992 39.887 40.800 0.131 0.000 0.935 83 D HN 0.481 nan 8.370 nan 0.000 0.399 84 F N 1.223 121.204 119.950 0.051 0.000 3.596 84 F HA 0.114 4.641 4.527 0.000 0.000 0.407 84 F C -1.340 174.474 175.800 0.025 0.000 1.168 84 F CA -0.861 57.160 58.000 0.035 0.000 1.405 84 F CB 0.660 39.683 39.000 0.039 0.000 2.272 84 F HN -0.100 nan 8.300 nan 0.000 0.758 85 N N 6.723 125.228 118.700 -0.324 0.000 2.501 85 N HA 0.417 5.157 4.740 0.000 0.000 0.245 85 N C -2.244 172.991 175.510 -0.458 0.000 0.974 85 N CA -1.345 51.463 53.050 -0.404 0.000 0.941 85 N CB 1.660 40.037 38.487 -0.182 0.000 1.122 85 N HN 0.371 nan 8.380 nan 0.000 0.507 86 P HA 0.226 nan 4.420 nan 0.000 0.239 86 P C -0.743 176.443 177.300 -0.190 0.000 1.215 86 P CA 0.418 63.272 63.100 -0.410 0.000 0.654 86 P CB 0.327 31.767 31.700 -0.432 0.000 1.146 87 E N -3.690 116.426 120.200 -0.140 0.000 2.427 87 E HA 0.441 4.791 4.350 0.000 0.000 0.279 87 E C -0.010 176.551 176.600 -0.065 0.000 1.120 87 E CA -0.662 55.689 56.400 -0.082 0.000 0.869 87 E CB -0.039 29.630 29.700 -0.053 0.000 1.393 87 E HN 0.502 nan 8.360 nan 0.000 0.443 88 G N 1.076 109.848 108.800 -0.047 0.000 2.594 88 G HA2 -0.311 3.649 3.960 0.000 0.000 0.297 88 G HA3 -0.311 3.649 3.960 0.000 0.000 0.297 88 G C -0.037 174.840 174.900 -0.039 0.000 1.273 88 G CA 0.937 46.016 45.100 -0.036 0.000 0.974 88 G HN 0.696 nan 8.290 nan 0.000 0.552 89 D N -0.195 120.188 120.400 -0.028 0.000 2.510 89 D HA 0.285 4.925 4.640 0.000 0.000 0.234 89 D C 0.872 177.164 176.300 -0.012 0.000 1.178 89 D CA 1.297 55.284 54.000 -0.021 0.000 0.816 89 D CB 0.790 41.582 40.800 -0.013 0.000 1.143 89 D HN 0.953 nan 8.370 nan 0.000 0.526 90 T N -0.979 113.567 114.554 -0.014 0.000 2.952 90 T HA 0.580 4.930 4.350 0.000 0.000 0.305 90 T C -0.113 174.585 174.700 -0.003 0.000 1.064 90 T CA -0.900 61.196 62.100 -0.007 0.000 1.008 90 T CB 2.242 71.101 68.868 -0.016 0.000 1.078 90 T HN -0.113 nan 8.240 nan 0.000 0.459 91 V N 0.531 120.454 119.914 0.015 0.000 2.837 91 V HA 0.972 5.092 4.120 0.000 0.000 0.310 91 V C -0.149 175.938 176.094 -0.012 0.000 1.059 91 V CA -0.526 61.788 62.300 0.024 0.000 1.004 91 V CB 1.064 32.944 31.823 0.094 0.000 1.045 91 V HN 1.239 nan 8.190 nan 0.000 0.465 92 T N 0.283 114.816 114.554 -0.034 0.000 2.812 92 T HA 0.435 4.785 4.350 0.000 0.000 0.294 92 T C 0.915 175.585 174.700 -0.051 0.000 1.159 92 T CA 0.004 62.082 62.100 -0.037 0.000 1.008 92 T CB 1.301 70.152 68.868 -0.028 0.000 1.289 92 T HN 1.330 nan 8.240 nan 0.000 0.514 93 V N -0.595 119.317 119.914 -0.003 0.000 2.828 93 V HA -0.119 4.001 4.120 0.000 0.000 0.260 93 V C 1.892 177.992 176.094 0.010 0.000 1.101 93 V CA 1.427 63.755 62.300 0.046 0.000 1.123 93 V CB -1.030 30.840 31.823 0.078 0.000 0.704 93 V HN 0.748 nan 8.190 nan 0.000 0.493 94 E N 1.107 121.293 120.200 -0.023 0.000 2.267 94 E HA -0.140 4.210 4.350 0.000 0.000 0.197 94 E C 2.102 178.659 176.600 -0.071 0.000 0.998 94 E CA 1.679 58.064 56.400 -0.025 0.000 0.830 94 E CB -0.443 29.244 29.700 -0.023 0.000 0.751 94 E HN 0.725 nan 8.360 nan 0.000 0.491 95 I N -0.255 120.200 120.570 -0.191 0.000 2.454 95 I HA -0.159 4.011 4.170 0.000 0.000 0.254 95 I C 0.724 176.624 176.117 -0.362 0.000 1.156 95 I CA 0.727 61.815 61.300 -0.353 0.000 1.433 95 I CB -0.157 37.458 38.000 -0.641 0.000 1.082 95 I HN -0.104 nan 8.210 nan 0.000 0.432 96 F N 1.758 121.711 119.950 0.005 0.000 2.411 96 F HA 0.345 4.872 4.527 0.000 0.000 0.352 96 F C 0.548 176.350 175.800 0.003 0.000 1.123 96 F CA -0.826 57.173 58.000 -0.002 0.000 1.044 96 F CB 1.047 40.043 39.000 -0.007 0.000 1.135 96 F HN -0.176 nan 8.300 nan 0.000 0.461 97 K N 5.449 125.969 120.400 0.199 0.000 2.172 97 K HA 0.405 4.725 4.320 0.000 0.000 0.276 97 K C -2.664 173.990 176.600 0.090 0.000 1.013 97 K CA -1.890 54.464 56.287 0.111 0.000 0.913 97 K CB 1.194 33.740 32.500 0.077 0.000 1.055 97 K HN 0.176 nan 8.250 nan 0.000 0.461 98 P HA -0.014 nan 4.420 nan 0.000 0.262 98 P C 0.263 177.578 177.300 0.024 0.000 1.182 98 P CA 0.844 63.965 63.100 0.035 0.000 0.761 98 P CB 0.681 32.399 31.700 0.029 0.000 0.795 99 G N 2.201 111.005 108.800 0.008 0.000 2.339 99 G HA2 -0.187 3.773 3.960 0.000 0.000 0.209 99 G HA3 -0.187 3.773 3.960 0.000 0.000 0.209 99 G C 0.042 174.940 174.900 -0.002 0.000 1.015 99 G CA -0.471 44.631 45.100 0.004 0.000 0.635 99 G HN 0.536 nan 8.290 nan 0.000 0.499 100 E N 1.446 121.651 120.200 0.009 0.000 2.414 100 E HA 0.367 4.717 4.350 0.000 0.000 0.263 100 E C 0.400 176.968 176.600 -0.054 0.000 1.000 100 E CA 0.046 56.449 56.400 0.005 0.000 0.914 100 E CB 0.531 30.270 29.700 0.064 0.000 0.948 100 E HN 0.324 nan 8.360 nan 0.000 0.444 101 R N 1.562 122.030 120.500 -0.054 0.000 2.368 101 R HA 0.334 4.674 4.340 0.000 0.000 0.302 101 R C -0.328 175.898 176.300 -0.123 0.000 1.002 101 R CA -0.554 55.495 56.100 -0.085 0.000 0.929 101 R CB 1.162 31.430 30.300 -0.053 0.000 1.073 101 R HN 0.325 nan 8.270 nan 0.000 0.464 102 V N -1.232 118.574 119.914 -0.180 0.000 2.960 102 V HA 0.514 4.634 4.120 0.000 0.000 0.315 102 V C -0.808 175.199 176.094 -0.144 0.000 1.087 102 V CA -1.175 60.991 62.300 -0.223 0.000 0.982 102 V CB 2.437 33.987 31.823 -0.455 0.000 1.039 102 V HN 0.523 nan 8.190 nan 0.000 0.437 103 D N 1.725 122.060 120.400 -0.109 0.000 2.233 103 D HA 0.601 5.241 4.640 0.000 0.000 0.240 103 D C -0.622 175.635 176.300 -0.071 0.000 1.074 103 D CA -0.052 53.904 54.000 -0.073 0.000 0.838 103 D CB 1.974 42.748 40.800 -0.044 0.000 1.124 103 D HN 0.511 nan 8.370 nan 0.000 0.475 104 V N 2.823 122.699 119.914 -0.063 0.000 2.357 104 V HA 0.294 4.414 4.120 0.000 0.000 0.284 104 V C 0.446 176.517 176.094 -0.037 0.000 1.018 104 V CA -0.522 61.747 62.300 -0.052 0.000 0.841 104 V CB 1.625 33.413 31.823 -0.059 0.000 0.991 104 V HN 0.497 nan 8.190 nan 0.000 0.437 105 T N 3.484 118.021 114.554 -0.028 0.000 2.922 105 T HA 0.785 5.135 4.350 0.000 0.000 0.285 105 T C 0.416 175.097 174.700 -0.032 0.000 1.005 105 T CA -0.034 62.050 62.100 -0.026 0.000 1.061 105 T CB 1.702 70.559 68.868 -0.018 0.000 1.007 105 T HN 1.061 nan 8.240 nan 0.000 0.502 106 G N 0.164 108.941 108.800 -0.037 0.000 2.506 106 G HA2 0.512 4.472 3.960 0.000 0.000 0.292 106 G HA3 0.512 4.472 3.960 0.000 0.000 0.292 106 G C -1.348 173.522 174.900 -0.050 0.000 1.425 106 G CA -0.740 44.333 45.100 -0.045 0.000 0.788 106 G HN 0.593 nan 8.290 nan 0.000 0.490 107 T N 1.637 116.157 114.554 -0.057 0.000 2.770 107 T HA 0.548 4.898 4.350 0.000 0.000 0.297 107 T C 0.858 175.510 174.700 -0.079 0.000 0.997 107 T CA -0.040 62.023 62.100 -0.063 0.000 0.949 107 T CB 0.730 69.564 68.868 -0.056 0.000 0.941 107 T HN 1.036 nan 8.240 nan 0.000 0.457 108 S N 3.766 119.407 115.700 -0.099 0.000 2.572 108 S HA 0.178 4.648 4.470 0.000 0.000 0.267 108 S C 0.230 174.742 174.600 -0.147 0.000 1.361 108 S CA -0.625 57.497 58.200 -0.130 0.000 1.009 108 S CB 0.313 63.409 63.200 -0.172 0.000 0.888 108 S HN 0.566 nan 8.310 nan 0.000 0.553 109 K N 0.706 121.014 120.400 -0.153 0.000 2.382 109 K HA 0.266 4.586 4.320 0.000 0.000 0.275 109 K C 0.675 177.154 176.600 -0.202 0.000 1.009 109 K CA 0.322 56.522 56.287 -0.145 0.000 0.970 109 K CB 0.199 32.628 32.500 -0.118 0.000 0.934 109 K HN 0.783 nan 8.250 nan 0.000 0.479 110 G N 2.280 110.991 108.800 -0.149 0.000 2.356 110 G HA2 0.070 4.030 3.960 0.000 0.000 0.300 110 G HA3 0.070 4.030 3.960 0.000 0.000 0.300 110 G C 0.319 175.132 174.900 -0.145 0.000 1.107 110 G CA -0.509 44.498 45.100 -0.155 0.000 0.960 110 G HN 0.629 nan 8.290 nan 0.000 0.418 111 R N 2.484 122.847 120.500 -0.228 0.000 2.362 111 R HA 0.264 4.604 4.340 0.000 0.000 0.227 111 R C 1.660 177.927 176.300 -0.055 0.000 0.905 111 R CA 0.174 56.193 56.100 -0.136 0.000 1.067 111 R CB 0.386 30.591 30.300 -0.159 0.000 1.078 111 R HN 0.798 nan 8.270 nan 0.000 0.516 112 G N 2.274 111.035 108.800 -0.064 0.000 2.574 112 G HA2 -0.372 3.588 3.960 0.000 0.000 0.282 112 G HA3 -0.372 3.588 3.960 0.000 0.000 0.282 112 G C -0.331 174.641 174.900 0.120 0.000 1.257 112 G CA -0.007 45.162 45.100 0.115 0.000 0.956 112 G HN 0.348 nan 8.290 nan 0.000 0.560 113 F N 2.877 122.870 119.950 0.071 0.000 2.552 113 F HA 0.494 5.021 4.527 0.000 0.000 0.342 113 F C 1.063 176.866 175.800 0.006 0.000 1.257 113 F CA 0.551 58.580 58.000 0.049 0.000 1.058 113 F CB -0.384 38.640 39.000 0.039 0.000 1.288 113 F HN 0.774 nan 8.300 nan 0.000 0.627 114 A N 4.591 127.375 122.820 -0.061 0.000 2.306 114 A HA 0.645 4.965 4.320 0.000 0.000 0.314 114 A C 0.540 178.035 177.584 -0.148 0.000 1.164 114 A CA -0.155 51.858 52.037 -0.040 0.000 0.822 114 A CB 0.392 19.393 19.000 0.001 0.000 1.130 114 A HN 0.822 nan 8.150 nan 0.000 0.496 115 G N -0.310 108.446 108.800 -0.074 0.000 2.732 115 G HA2 0.306 4.266 3.960 0.000 0.000 0.244 115 G HA3 0.306 4.266 3.960 0.000 0.000 0.244 115 G C 1.014 175.778 174.900 -0.227 0.000 1.226 115 G CA 0.274 45.311 45.100 -0.106 0.000 0.860 115 G HN 1.312 nan 8.290 nan 0.000 0.583 116 V N 1.551 121.327 119.914 -0.230 0.000 2.427 116 V HA -0.122 3.998 4.120 0.000 0.000 0.248 116 V C 2.577 178.501 176.094 -0.283 0.000 1.051 116 V CA 2.531 64.623 62.300 -0.348 0.000 1.048 116 V CB -0.468 31.053 31.823 -0.503 0.000 0.666 116 V HN 0.780 nan 8.190 nan 0.000 0.456 117 M N -0.764 118.765 119.600 -0.119 0.000 2.117 117 M HA -0.125 4.355 4.480 0.000 0.000 0.262 117 M C 2.281 178.545 176.300 -0.059 0.000 1.065 117 M CA 1.862 57.170 55.300 0.012 0.000 1.114 117 M CB -0.284 32.339 32.600 0.039 0.000 1.361 117 M HN 0.145 nan 8.290 nan 0.000 0.408 118 K N 0.088 120.410 120.400 -0.131 0.000 2.026 118 K HA -0.158 4.162 4.320 0.000 0.000 0.208 118 K C 2.128 178.514 176.600 -0.358 0.000 1.048 118 K CA 1.459 57.649 56.287 -0.161 0.000 0.929 118 K CB -0.365 32.060 32.500 -0.124 0.000 0.713 118 K HN 0.346 nan 8.250 nan 0.000 0.439 119 R N -1.143 118.992 120.500 -0.609 0.000 2.062 119 R HA -0.084 4.256 4.340 0.000 0.000 0.226 119 R C 1.195 176.822 176.300 -1.123 0.000 1.125 119 R CA 1.302 56.639 56.100 -1.272 0.000 0.966 119 R CB -0.033 29.426 30.300 -1.401 0.000 0.861 119 R HN 0.201 nan 8.270 nan 0.000 0.433 120 W N 0.712 121.808 121.300 -0.340 0.000 3.102 120 W HA 0.288 4.948 4.660 0.000 0.000 0.401 120 W C 0.050 176.621 176.519 0.086 0.000 1.070 120 W CA -0.851 56.426 57.345 -0.113 0.000 1.921 120 W CB 0.214 29.634 29.460 -0.068 0.000 1.118 120 W HN 0.135 nan 8.180 nan 0.000 0.647 121 N N 0.885 119.675 118.700 0.150 0.000 2.707 121 N HA -0.236 4.504 4.740 0.000 0.000 0.253 121 N C -0.157 175.530 175.510 0.296 0.000 0.998 121 N CA 0.594 53.742 53.050 0.163 0.000 0.751 121 N CB -1.391 37.160 38.487 0.107 0.000 0.920 121 N HN -0.031 nan 8.380 nan 0.000 0.539 122 F N -0.285 119.705 119.950 0.067 0.000 2.444 122 F HA 0.259 4.786 4.527 0.000 0.000 0.297 122 F C 1.906 177.728 175.800 0.037 0.000 1.295 122 F CA 0.363 58.399 58.000 0.059 0.000 1.286 122 F CB -0.111 38.931 39.000 0.069 0.000 1.298 122 F HN 0.169 nan 8.300 nan 0.000 0.531 123 A N 0.021 122.924 122.820 0.138 0.000 2.035 123 A HA 0.464 4.784 4.320 0.000 0.000 0.208 123 A C 1.447 179.098 177.584 0.112 0.000 1.206 123 A CA 0.925 53.007 52.037 0.074 0.000 0.773 123 A CB -0.972 18.025 19.000 -0.004 0.000 0.878 123 A HN 1.315 nan 8.150 nan 0.000 0.469 124 G N -1.221 107.682 108.800 0.171 0.000 2.536 124 G HA2 0.226 4.186 3.960 0.000 0.000 0.280 124 G HA3 0.226 4.186 3.960 0.000 0.000 0.280 124 G C 0.594 175.572 174.900 0.131 0.000 1.152 124 G CA 0.043 45.242 45.100 0.166 0.000 0.970 124 G HN 1.827 nan 8.290 nan 0.000 0.549 125 G N -0.783 108.093 108.800 0.127 0.000 2.766 125 G HA2 0.771 4.731 3.960 0.000 0.000 0.288 125 G HA3 0.771 4.731 3.960 0.000 0.000 0.288 125 G C -3.229 171.748 174.900 0.128 0.000 1.408 125 G CA -0.119 45.052 45.100 0.117 0.000 0.852 125 G HN 0.701 nan 8.290 nan 0.000 0.487 126 P HA 0.293 nan 4.420 nan 0.000 0.276 126 P C -0.359 177.039 177.300 0.164 0.000 1.230 126 P CA -0.284 62.896 63.100 0.133 0.000 0.776 126 P CB 1.233 33.026 31.700 0.154 0.000 0.888 127 D N -0.287 120.140 120.400 0.045 0.000 2.347 127 D HA -0.062 4.578 4.640 0.000 0.000 0.213 127 D C 1.465 177.747 176.300 -0.029 0.000 0.985 127 D CA 1.009 54.942 54.000 -0.112 0.000 0.879 127 D CB 0.219 40.925 40.800 -0.156 0.000 0.919 127 D HN 0.392 nan 8.370 nan 0.000 0.526 128 S N -0.923 114.770 115.700 -0.013 0.000 3.036 128 S HA -0.007 4.463 4.470 0.000 0.000 0.194 128 S C 1.730 176.278 174.600 -0.086 0.000 0.797 128 S CA -0.176 57.947 58.200 -0.130 0.000 0.822 128 S CB -0.283 62.665 63.200 -0.419 0.000 0.810 128 S HN 0.134 nan 8.310 nan 0.000 0.629 129 H N 2.191 121.313 119.070 0.086 0.000 2.423 129 H HA 0.186 4.742 4.556 0.000 0.000 0.297 129 H C 1.536 176.910 175.328 0.077 0.000 1.075 129 H CA 1.012 57.102 56.048 0.070 0.000 1.342 129 H CB -0.841 28.949 29.762 0.046 0.000 1.395 129 H HN 0.588 nan 8.280 nan 0.000 0.530 130 G N 0.155 109.071 108.800 0.194 0.000 2.563 130 G HA2 0.412 4.372 3.960 0.000 0.000 0.283 130 G HA3 0.412 4.372 3.960 0.000 0.000 0.283 130 G C -0.310 174.649 174.900 0.097 0.000 1.309 130 G CA 0.026 45.200 45.100 0.124 0.000 1.022 130 G HN 0.411 nan 8.290 nan 0.000 0.501 131 A N -0.971 121.862 122.820 0.022 0.000 2.477 131 A HA 0.250 4.570 4.320 0.000 0.000 0.246 131 A C 0.682 178.183 177.584 -0.137 0.000 1.078 131 A CA -0.289 51.741 52.037 -0.013 0.000 0.770 131 A CB -0.106 18.866 19.000 -0.047 0.000 1.011 131 A HN 0.813 nan 8.150 nan 0.000 0.494 132 H N 1.873 120.849 119.070 -0.157 0.000 2.933 132 H HA 0.069 4.625 4.556 0.000 0.000 0.306 132 H C 0.237 175.357 175.328 -0.347 0.000 1.142 132 H CA 0.361 56.254 56.048 -0.259 0.000 1.193 132 H CB 0.270 30.107 29.762 0.125 0.000 1.330 132 H HN 0.564 nan 8.280 nan 0.000 0.585 133 K N 0.502 120.677 120.400 -0.375 0.000 2.474 133 K HA 0.070 4.390 4.320 0.000 0.000 0.202 133 K C 0.876 177.310 176.600 -0.277 0.000 1.248 133 K CA 0.208 56.358 56.287 -0.229 0.000 0.946 133 K CB 0.924 33.332 32.500 -0.154 0.000 1.102 133 K HN 0.213 nan 8.250 nan 0.000 0.541 134 I N -1.227 119.146 120.570 -0.328 0.000 3.736 134 I HA 0.270 4.440 4.170 0.000 0.000 0.338 134 I C 0.951 177.078 176.117 0.016 0.000 1.558 134 I CA -0.252 60.962 61.300 -0.144 0.000 1.147 134 I CB -0.436 37.483 38.000 -0.134 0.000 1.275 134 I HN -0.095 nan 8.210 nan 0.000 0.454 135 H N 2.188 121.294 119.070 0.060 0.000 2.422 135 H HA 0.116 4.672 4.556 0.000 0.000 0.298 135 H C 0.866 176.227 175.328 0.056 0.000 1.098 135 H CA 1.293 57.342 56.048 0.002 0.000 1.315 135 H CB 0.145 29.843 29.762 -0.107 0.000 1.382 135 H HN 0.474 nan 8.280 nan 0.000 0.523 136 R N 0.305 120.933 120.500 0.212 0.000 2.690 136 R HA 0.159 4.499 4.340 0.000 0.000 0.419 136 R C -0.316 176.004 176.300 0.033 0.000 1.090 136 R CA -0.144 56.018 56.100 0.105 0.000 1.064 136 R CB 0.884 31.208 30.300 0.041 0.000 1.391 136 R HN 0.267 nan 8.270 nan 0.000 0.586 137 H N 0.829 119.945 119.070 0.078 0.000 2.508 137 H HA 0.182 4.738 4.556 0.000 0.000 0.344 137 H C -1.451 173.959 175.328 0.137 0.000 1.192 137 H CA -1.708 54.388 56.048 0.079 0.000 1.290 137 H CB 2.010 31.801 29.762 0.047 0.000 1.571 137 H HN -0.076 nan 8.280 nan 0.000 0.555 138 P HA 0.032 nan 4.420 nan 0.000 0.236 138 P C 0.915 178.376 177.300 0.268 0.000 1.177 138 P CA 1.074 64.367 63.100 0.322 0.000 0.773 138 P CB 0.844 32.669 31.700 0.209 0.000 0.878 139 G N 0.602 109.527 108.800 0.208 0.000 2.561 139 G HA2 -0.292 3.668 3.960 0.000 0.000 0.289 139 G HA3 -0.292 3.668 3.960 0.000 0.000 0.289 139 G C 0.198 175.158 174.900 0.101 0.000 1.169 139 G CA 0.223 45.398 45.100 0.125 0.000 0.980 139 G HN 0.554 nan 8.290 nan 0.000 0.550 140 S N 0.086 115.831 115.700 0.075 0.000 2.589 140 S HA 0.505 4.975 4.470 0.000 0.000 0.265 140 S C 1.429 176.076 174.600 0.078 0.000 1.342 140 S CA 0.768 59.003 58.200 0.059 0.000 1.005 140 S CB 0.498 63.721 63.200 0.039 0.000 0.909 140 S HN 1.743 nan 8.310 nan 0.000 0.555 141 I N -0.481 120.124 120.570 0.057 0.000 4.620 141 I HA 0.552 4.722 4.170 0.000 0.000 0.347 141 I C 0.325 176.457 176.117 0.025 0.000 1.302 141 I CA -0.171 61.164 61.300 0.059 0.000 1.277 141 I CB 0.068 38.098 38.000 0.050 0.000 1.566 141 I HN 0.705 nan 8.210 nan 0.000 0.547 142 G N 0.885 109.692 108.800 0.012 0.000 2.510 142 G HA2 0.362 4.322 3.960 0.000 0.000 0.277 142 G HA3 0.362 4.322 3.960 0.000 0.000 0.277 142 G C -1.572 173.325 174.900 -0.005 0.000 1.223 142 G CA -0.322 44.758 45.100 -0.033 0.000 0.887 142 G HN 0.271 nan 8.290 nan 0.000 0.485 143 N N -1.388 117.293 118.700 -0.032 0.000 2.677 143 N HA 0.531 5.271 4.740 0.000 0.000 0.256 143 N C 0.535 176.035 175.510 -0.016 0.000 1.441 143 N CA -0.898 52.149 53.050 -0.006 0.000 0.902 143 N CB 0.775 39.269 38.487 0.011 0.000 1.540 143 N HN 0.196 nan 8.380 nan 0.000 0.382 144 R N 0.968 121.460 120.500 -0.013 0.000 3.006 144 R HA 0.354 4.694 4.340 0.000 0.000 0.150 144 R C 0.849 177.137 176.300 -0.021 0.000 1.285 144 R CA -0.356 55.736 56.100 -0.015 0.000 0.813 144 R CB -0.460 29.836 30.300 -0.007 0.000 1.582 144 R HN 0.229 nan 8.270 nan 0.000 0.441 145 K N 1.188 121.579 120.400 -0.015 0.000 2.442 145 K HA -0.060 4.260 4.320 0.000 0.000 0.199 145 K C 0.218 176.808 176.600 -0.017 0.000 1.044 145 K CA 1.162 57.440 56.287 -0.016 0.000 0.941 145 K CB -0.125 32.369 32.500 -0.010 0.000 0.759 145 K HN 0.523 nan 8.250 nan 0.000 0.472 146 T N -2.201 112.345 114.554 -0.014 0.000 2.937 146 T HA 0.245 4.595 4.350 0.000 0.000 0.297 146 T C -2.171 172.523 174.700 -0.009 0.000 0.991 146 T CA -1.716 60.378 62.100 -0.010 0.000 0.990 146 T CB 2.169 71.039 68.868 0.003 0.000 0.991 146 T HN -0.214 nan 8.240 nan 0.000 0.440 147 P HA 0.143 nan 4.420 nan 0.000 0.229 147 P C 1.224 178.490 177.300 -0.057 0.000 1.160 147 P CA 1.039 64.117 63.100 -0.037 0.000 0.777 147 P CB -0.402 31.262 31.700 -0.060 0.000 0.814 148 G N 1.223 109.980 108.800 -0.072 0.000 2.176 148 G HA2 -0.249 3.711 3.960 0.000 0.000 0.252 148 G HA3 -0.249 3.711 3.960 0.000 0.000 0.252 148 G C 0.122 174.973 174.900 -0.083 0.000 1.024 148 G CA 0.424 45.486 45.100 -0.064 0.000 0.755 148 G HN 0.730 nan 8.290 nan 0.000 0.507 149 R N -2.847 117.571 120.500 -0.136 0.000 2.829 149 R HA 0.770 5.110 4.340 0.000 0.000 0.267 149 R C -1.543 174.598 176.300 -0.265 0.000 1.051 149 R CA -0.942 55.069 56.100 -0.150 0.000 0.927 149 R CB 1.071 31.302 30.300 -0.115 0.000 1.292 149 R HN 0.367 nan 8.270 nan 0.000 0.445 150 V N 1.756 121.531 119.914 -0.231 0.000 2.448 150 V HA 0.368 4.488 4.120 0.000 0.000 0.295 150 V C -1.037 174.924 176.094 -0.222 0.000 1.025 150 V CA -0.801 61.330 62.300 -0.283 0.000 0.859 150 V CB 1.276 33.026 31.823 -0.122 0.000 0.988 150 V HN 0.534 nan 8.190 nan 0.000 0.431 151 Y N 3.416 123.709 120.300 -0.012 0.000 2.721 151 Y HA 0.090 4.640 4.550 0.000 0.000 0.329 151 Y C 1.225 177.113 175.900 -0.020 0.000 1.211 151 Y CA -0.121 57.969 58.100 -0.018 0.000 1.512 151 Y CB -0.003 38.441 38.460 -0.027 0.000 1.249 151 Y HN 0.459 nan 8.280 nan 0.000 0.549 152 K N 1.887 122.362 120.400 0.124 0.000 2.485 152 K HA 0.137 4.457 4.320 0.000 0.000 0.277 152 K C 1.157 177.792 176.600 0.058 0.000 0.990 152 K CA 0.857 57.185 56.287 0.068 0.000 0.994 152 K CB 0.087 32.617 32.500 0.050 0.000 0.906 152 K HN 1.064 nan 8.250 nan 0.000 0.488 153 G N 1.690 110.509 108.800 0.032 0.000 2.162 153 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 153 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 153 G C 0.093 174.966 174.900 -0.045 0.000 0.976 153 G CA 0.501 45.601 45.100 -0.000 0.000 0.655 153 G HN 0.552 nan 8.290 nan 0.000 0.533 154 K N 1.330 121.729 120.400 -0.002 0.000 2.484 154 K HA 0.288 4.608 4.320 0.000 0.000 0.280 154 K C 0.819 177.346 176.600 -0.123 0.000 1.013 154 K CA 0.213 56.485 56.287 -0.024 0.000 1.029 154 K CB 0.246 32.774 32.500 0.046 0.000 0.902 154 K HN 0.311 nan 8.250 nan 0.000 0.481 155 K N 5.166 125.386 120.400 -0.300 0.000 2.412 155 K HA 0.081 4.401 4.320 0.000 0.000 0.284 155 K C -0.181 176.279 176.600 -0.234 0.000 1.046 155 K CA 0.608 56.513 56.287 -0.638 0.000 0.999 155 K CB 0.389 32.102 32.500 -1.311 0.000 0.941 155 K HN 0.538 nan 8.250 nan 0.000 0.474 156 M N 1.187 120.834 119.600 0.077 0.000 2.664 156 M HA 0.382 4.862 4.480 0.000 0.000 0.279 156 M C -0.701 175.638 176.300 0.064 0.000 1.275 156 M CA -1.109 54.213 55.300 0.036 0.000 0.829 156 M CB 1.952 34.566 32.600 0.023 0.000 1.727 156 M HN 0.561 nan 8.290 nan 0.000 0.459 157 A N 0.617 123.381 122.820 -0.093 0.000 2.445 157 A HA 0.777 5.097 4.320 0.000 0.000 0.242 157 A C 0.325 177.654 177.584 -0.424 0.000 1.075 157 A CA 0.647 52.541 52.037 -0.239 0.000 0.777 157 A CB -0.123 18.783 19.000 -0.156 0.000 1.013 157 A HN 1.027 nan 8.150 nan 0.000 0.493 158 G N -0.369 108.011 108.800 -0.701 0.000 2.313 158 G HA2 0.369 4.329 3.960 0.000 0.000 0.296 158 G HA3 0.369 4.329 3.960 0.000 0.000 0.296 158 G C -0.765 173.794 174.900 -0.568 0.000 1.356 158 G CA -0.521 44.032 45.100 -0.911 0.000 0.833 158 G HN 1.168 nan 8.290 nan 0.000 0.552 159 H N -0.359 118.470 119.070 -0.402 0.000 3.094 159 H HA 0.297 4.853 4.556 0.000 0.000 0.320 159 H C -1.066 174.225 175.328 -0.062 0.000 1.000 159 H CA 1.392 57.358 56.048 -0.137 0.000 1.413 159 H CB 0.343 30.080 29.762 -0.042 0.000 1.405 159 H HN 0.727 nan 8.280 nan 0.000 0.586 160 Y N 4.066 123.927 120.300 -0.732 0.000 2.558 160 Y HA 0.393 4.943 4.550 0.000 0.000 0.333 160 Y C -0.356 175.237 175.900 -0.513 0.000 1.125 160 Y CA 0.358 58.118 58.100 -0.567 0.000 1.039 160 Y CB 0.904 39.072 38.460 -0.486 0.000 1.331 160 Y HN 1.078 nan 8.280 nan 0.000 0.456 161 G N 2.229 110.360 108.800 -1.115 0.000 2.782 161 G HA2 0.325 4.285 3.960 0.000 0.000 0.228 161 G HA3 0.325 4.285 3.960 0.000 0.000 0.228 161 G C 0.199 174.805 174.900 -0.489 0.000 1.372 161 G CA 0.440 45.008 45.100 -0.886 0.000 0.862 161 G HN 2.549 nan 8.290 nan 0.000 0.547 162 A N -0.613 122.019 122.820 -0.313 0.000 2.578 162 A HA 0.301 4.621 4.320 0.000 0.000 0.298 162 A C 0.515 178.046 177.584 -0.088 0.000 1.472 162 A CA 3.174 55.120 52.037 -0.152 0.000 0.734 162 A CB -1.795 17.161 19.000 -0.075 0.000 1.091 162 A HN 2.435 nan 8.150 nan 0.000 0.426 163 E N -1.344 118.795 120.200 -0.102 0.000 2.454 163 E HA 0.642 4.992 4.350 0.000 0.000 0.279 163 E C -0.190 176.378 176.600 -0.054 0.000 1.029 163 E CA -1.271 55.095 56.400 -0.057 0.000 0.831 163 E CB 0.732 30.398 29.700 -0.056 0.000 1.405 163 E HN 0.507 nan 8.360 nan 0.000 0.463 164 R N 1.341 121.822 120.500 -0.032 0.000 2.351 164 R HA 0.279 4.619 4.340 0.000 0.000 0.318 164 R C -1.272 175.010 176.300 -0.029 0.000 1.055 164 R CA -0.057 56.025 56.100 -0.029 0.000 0.968 164 R CB 0.308 30.598 30.300 -0.018 0.000 0.974 164 R HN 0.374 nan 8.270 nan 0.000 0.439 165 V N 4.186 124.078 119.914 -0.036 0.000 2.531 165 V HA 0.306 4.426 4.120 0.000 0.000 0.301 165 V C -0.504 175.572 176.094 -0.029 0.000 1.034 165 V CA -0.699 61.581 62.300 -0.033 0.000 0.865 165 V CB 2.387 34.182 31.823 -0.046 0.000 0.995 165 V HN 0.801 nan 8.190 nan 0.000 0.424 166 T N 4.028 118.569 114.554 -0.022 0.000 2.791 166 T HA 0.496 4.846 4.350 0.000 0.000 0.288 166 T C -0.455 174.231 174.700 -0.023 0.000 0.999 166 T CA -0.316 61.770 62.100 -0.023 0.000 0.952 166 T CB 1.659 70.516 68.868 -0.018 0.000 0.938 166 T HN 0.451 nan 8.240 nan 0.000 0.444 167 V N 5.244 125.141 119.914 -0.029 0.000 2.716 167 V HA 0.690 4.810 4.120 0.000 0.000 0.304 167 V C -0.566 175.507 176.094 -0.035 0.000 1.053 167 V CA -0.705 61.577 62.300 -0.030 0.000 0.984 167 V CB 1.334 33.136 31.823 -0.034 0.000 1.021 167 V HN 0.867 nan 8.190 nan 0.000 0.467 168 M N 3.870 123.451 119.600 -0.033 0.000 2.690 168 M HA 0.453 4.933 4.480 0.000 0.000 0.302 168 M C 0.672 176.947 176.300 -0.041 0.000 1.234 168 M CA -0.593 54.685 55.300 -0.036 0.000 0.853 168 M CB 1.681 34.266 32.600 -0.025 0.000 1.748 168 M HN 0.775 nan 8.290 nan 0.000 0.469 169 N N 0.091 118.763 118.700 -0.046 0.000 2.713 169 N HA -0.167 4.573 4.740 0.000 0.000 0.251 169 N C -0.972 174.504 175.510 -0.056 0.000 1.117 169 N CA -0.069 52.953 53.050 -0.046 0.000 0.770 169 N CB -0.848 37.620 38.487 -0.032 0.000 1.137 169 N HN 0.443 nan 8.380 nan 0.000 0.566 170 L N 1.834 123.015 121.223 -0.069 0.000 2.534 170 L HA -0.008 4.332 4.340 0.000 0.000 0.271 170 L C 1.004 177.820 176.870 -0.089 0.000 1.178 170 L CA 0.445 55.240 54.840 -0.074 0.000 0.907 170 L CB 0.104 42.113 42.059 -0.083 0.000 1.164 170 L HN 0.225 nan 8.230 nan 0.000 0.482 171 E N 3.314 123.472 120.200 -0.070 0.000 2.290 171 E HA 0.248 4.598 4.350 0.000 0.000 0.277 171 E C -0.767 175.786 176.600 -0.079 0.000 1.035 171 E CA -0.852 55.508 56.400 -0.068 0.000 0.873 171 E CB 1.186 30.860 29.700 -0.044 0.000 1.029 171 E HN 0.271 nan 8.360 nan 0.000 0.419 172 V N 5.158 125.015 119.914 -0.096 0.000 2.479 172 V HA 0.019 4.139 4.120 0.000 0.000 0.281 172 V C 0.632 176.701 176.094 -0.043 0.000 1.031 172 V CA -0.275 61.970 62.300 -0.092 0.000 1.038 172 V CB 0.528 32.282 31.823 -0.114 0.000 0.981 172 V HN 0.611 nan 8.190 nan 0.000 0.478 173 V N 3.151 123.044 119.914 -0.034 0.000 3.700 173 V HA 0.316 4.436 4.120 0.000 0.000 0.277 173 V C 0.545 176.639 176.094 0.001 0.000 1.067 173 V CA -0.903 61.388 62.300 -0.015 0.000 0.897 173 V CB 0.620 32.431 31.823 -0.019 0.000 1.231 173 V HN 0.789 nan 8.190 nan 0.000 0.425 174 D N 0.843 121.248 120.400 0.008 0.000 2.662 174 D HA 0.004 4.644 4.640 0.000 0.000 0.233 174 D C -0.566 175.748 176.300 0.023 0.000 1.129 174 D CA 0.727 54.738 54.000 0.018 0.000 0.851 174 D CB 0.663 41.475 40.800 0.019 0.000 1.152 174 D HN 0.461 nan 8.370 nan 0.000 0.507 175 V N 5.961 125.896 119.914 0.035 0.000 2.357 175 V HA 0.339 4.459 4.120 0.000 0.000 0.284 175 V C -0.437 175.683 176.094 0.043 0.000 1.018 175 V CA -0.847 61.481 62.300 0.047 0.000 0.841 175 V CB 1.145 33.014 31.823 0.077 0.000 0.991 175 V HN 0.329 nan 8.190 nan 0.000 0.437 176 I N 11.157 131.750 120.570 0.038 0.000 2.294 176 I HA 0.384 4.554 4.170 0.000 0.000 0.295 176 I C -1.150 174.985 176.117 0.031 0.000 1.098 176 I CA -2.065 59.253 61.300 0.031 0.000 1.277 176 I CB 1.426 39.441 38.000 0.026 0.000 1.434 176 I HN 0.508 nan 8.210 nan 0.000 0.498 177 P HA -0.163 nan 4.420 nan 0.000 0.221 177 P C 1.269 178.577 177.300 0.014 0.000 1.150 177 P CA 0.846 63.959 63.100 0.021 0.000 0.800 177 P CB 0.479 32.189 31.700 0.018 0.000 0.787 178 E N 0.462 120.670 120.200 0.014 0.000 2.331 178 E HA -0.200 4.150 4.350 0.000 0.000 0.199 178 E C 1.397 178.003 176.600 0.010 0.000 1.008 178 E CA 1.222 57.629 56.400 0.011 0.000 0.843 178 E CB -0.296 29.411 29.700 0.012 0.000 0.761 178 E HN 0.116 nan 8.360 nan 0.000 0.507 179 E N -1.369 118.839 120.200 0.013 0.000 2.801 179 E HA 0.164 4.514 4.350 0.000 0.000 0.212 179 E C -0.530 176.079 176.600 0.016 0.000 0.963 179 E CA 0.188 56.595 56.400 0.013 0.000 1.247 179 E CB 0.184 29.894 29.700 0.016 0.000 1.076 179 E HN 0.133 nan 8.360 nan 0.000 0.504 180 N N 0.223 118.933 118.700 0.016 0.000 2.800 180 N HA -0.175 4.565 4.740 0.000 0.000 0.250 180 N C -0.625 174.909 175.510 0.041 0.000 1.078 180 N CA 0.589 53.651 53.050 0.021 0.000 0.804 180 N CB -0.965 37.522 38.487 0.001 0.000 1.135 180 N HN 0.214 nan 8.380 nan 0.000 0.565 181 L N 0.327 121.575 121.223 0.040 0.000 2.466 181 L HA 0.494 4.834 4.340 0.000 0.000 0.257 181 L C 0.542 177.446 176.870 0.055 0.000 1.189 181 L CA -0.125 54.742 54.840 0.046 0.000 0.813 181 L CB 0.622 42.702 42.059 0.034 0.000 1.118 181 L HN 0.225 nan 8.230 nan 0.000 0.471 182 L N 2.593 123.847 121.223 0.051 0.000 2.596 182 L HA 0.420 4.761 4.340 0.000 0.000 0.265 182 L C -1.145 175.735 176.870 0.017 0.000 0.962 182 L CA -0.307 54.563 54.840 0.049 0.000 0.891 182 L CB 1.394 43.500 42.059 0.079 0.000 1.248 182 L HN 0.238 nan 8.230 nan 0.000 0.410 183 L N 5.310 126.536 121.223 0.005 0.000 2.350 183 L HA 0.810 5.150 4.340 0.000 0.000 0.275 183 L C 0.033 176.882 176.870 -0.036 0.000 1.099 183 L CA -0.121 54.711 54.840 -0.013 0.000 0.808 183 L CB 1.659 43.712 42.059 -0.011 0.000 1.149 183 L HN 0.470 nan 8.230 nan 0.000 0.442 184 V N 0.568 120.455 119.914 -0.045 0.000 3.156 184 V HA 0.465 4.585 4.120 0.000 0.000 0.310 184 V C 0.335 176.396 176.094 -0.055 0.000 1.234 184 V CA -1.197 61.066 62.300 -0.062 0.000 1.065 184 V CB 1.754 33.531 31.823 -0.077 0.000 1.088 184 V HN 0.430 nan 8.190 nan 0.000 0.451 185 K N 1.295 121.659 120.400 -0.059 0.000 3.277 185 K HA 0.276 4.596 4.320 0.000 0.000 0.291 185 K C 1.112 177.683 176.600 -0.049 0.000 0.994 185 K CA 0.931 57.187 56.287 -0.052 0.000 1.147 185 K CB -0.673 31.798 32.500 -0.049 0.000 1.185 185 K HN 1.156 nan 8.250 nan 0.000 0.422 186 G N 1.032 109.802 108.800 -0.048 0.000 4.951 186 G HA2 -0.373 3.587 3.960 0.000 0.000 0.295 186 G HA3 -0.373 3.587 3.960 0.000 0.000 0.295 186 G C 0.145 175.020 174.900 -0.041 0.000 1.540 186 G CA -0.049 45.024 45.100 -0.045 0.000 1.044 186 G HN 0.597 nan 8.290 nan 0.000 0.731 187 A N 0.509 123.305 122.820 -0.039 0.000 2.496 187 A HA 0.562 4.882 4.320 0.000 0.000 0.278 187 A C 0.223 177.783 177.584 -0.040 0.000 1.137 187 A CA 1.168 53.183 52.037 -0.037 0.000 0.805 187 A CB 0.238 19.218 19.000 -0.032 0.000 1.077 187 A HN 2.166 nan 8.150 nan 0.000 0.513 188 V N 5.900 125.790 119.914 -0.040 0.000 2.655 188 V HA 0.550 4.670 4.120 0.000 0.000 0.301 188 V C -2.620 173.448 176.094 -0.043 0.000 1.082 188 V CA -2.005 60.270 62.300 -0.042 0.000 0.899 188 V CB 2.146 33.943 31.823 -0.043 0.000 1.014 188 V HN 0.765 nan 8.190 nan 0.000 0.429 189 P HA 0.358 nan 4.420 nan 0.000 0.270 189 P C 0.368 177.635 177.300 -0.054 0.000 1.216 189 P CA 1.765 64.833 63.100 -0.052 0.000 0.788 189 P CB 0.196 31.864 31.700 -0.052 0.000 0.883 190 G N 0.161 108.923 108.800 -0.063 0.000 2.730 190 G HA2 -0.049 3.911 3.960 0.000 0.000 0.686 190 G HA3 -0.049 3.911 3.960 0.000 0.000 0.686 190 G C -3.181 171.687 174.900 -0.054 0.000 1.343 190 G CA -0.901 44.163 45.100 -0.061 0.000 0.826 190 G HN 0.484 nan 8.290 nan 0.000 0.582 191 P HA 0.305 nan 4.420 nan 0.000 0.281 191 P C -0.092 177.186 177.300 -0.037 0.000 1.264 191 P CA -0.812 62.262 63.100 -0.043 0.000 0.824 191 P CB 0.517 32.191 31.700 -0.043 0.000 1.092 192 N N 0.793 119.476 118.700 -0.029 0.000 2.454 192 N HA 0.273 5.013 4.740 0.000 0.000 0.285 192 N C 0.662 176.159 175.510 -0.022 0.000 1.233 192 N CA 0.142 53.179 53.050 -0.023 0.000 1.036 192 N CB -0.479 37.998 38.487 -0.017 0.000 1.423 192 N HN 0.707 nan 8.380 nan 0.000 0.495 193 G N 0.845 109.629 108.800 -0.028 0.000 3.658 193 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 193 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 193 G C 0.303 175.171 174.900 -0.052 0.000 0.917 193 G CA -0.406 44.676 45.100 -0.030 0.000 0.865 193 G HN 0.588 nan 8.290 nan 0.000 0.652 194 G N 0.553 109.318 108.800 -0.058 0.000 2.390 194 G HA2 0.567 4.527 3.960 0.000 0.000 0.270 194 G HA3 0.567 4.527 3.960 0.000 0.000 0.270 194 G C 0.293 175.130 174.900 -0.105 0.000 1.211 194 G CA -0.252 44.803 45.100 -0.075 0.000 0.842 194 G HN 1.004 nan 8.290 nan 0.000 0.519 195 L N 3.143 124.281 121.223 -0.142 0.000 2.455 195 L HA 0.499 4.839 4.340 0.000 0.000 0.272 195 L C 0.052 176.843 176.870 -0.130 0.000 1.174 195 L CA -0.417 54.300 54.840 -0.206 0.000 0.869 195 L CB 0.615 42.529 42.059 -0.242 0.000 1.130 195 L HN 0.398 nan 8.230 nan 0.000 0.474 196 V N 4.180 124.027 119.914 -0.111 0.000 2.841 196 V HA 0.580 4.700 4.120 0.000 0.000 0.310 196 V C -0.254 175.832 176.094 -0.013 0.000 1.090 196 V CA -0.860 61.409 62.300 -0.052 0.000 0.930 196 V CB 1.569 33.370 31.823 -0.036 0.000 1.014 196 V HN 0.864 nan 8.190 nan 0.000 0.425 197 I N 1.825 122.397 120.570 0.003 0.000 2.498 197 I HA 0.907 5.077 4.170 0.000 0.000 0.301 197 I C -0.878 175.260 176.117 0.035 0.000 0.984 197 I CA -0.868 60.457 61.300 0.041 0.000 1.204 197 I CB 2.104 40.128 38.000 0.040 0.000 1.362 197 I HN 0.459 nan 8.210 nan 0.000 0.471 198 V N 5.922 125.881 119.914 0.074 0.000 2.409 198 V HA 0.563 4.683 4.120 0.000 0.000 0.290 198 V C 0.094 176.252 176.094 0.106 0.000 1.017 198 V CA -0.543 61.781 62.300 0.039 0.000 0.841 198 V CB 0.969 32.810 31.823 0.031 0.000 1.003 198 V HN 0.840 nan 8.190 nan 0.000 0.426 199 R N 1.888 122.401 120.500 0.020 0.000 3.006 199 R HA 0.609 4.949 4.340 0.000 0.000 0.235 199 R C -0.443 175.873 176.300 0.026 0.000 1.362 199 R CA -0.978 55.151 56.100 0.048 0.000 1.067 199 R CB 1.698 31.998 30.300 0.001 0.000 1.396 199 R HN 0.740 nan 8.270 nan 0.000 0.504 200 E N 0.965 121.189 120.200 0.040 0.000 2.259 200 E HA 0.132 4.482 4.350 0.000 0.000 0.281 200 E C -0.650 175.948 176.600 -0.004 0.000 1.027 200 E CA -0.292 56.128 56.400 0.035 0.000 0.838 200 E CB 1.086 30.817 29.700 0.052 0.000 1.066 200 E HN 0.357 nan 8.360 nan 0.000 0.401 201 T N 3.404 117.946 114.554 -0.020 0.000 2.652 201 T HA 0.137 4.487 4.350 0.000 0.000 0.319 201 T C -0.187 174.509 174.700 -0.007 0.000 1.029 201 T CA -0.248 61.839 62.100 -0.022 0.000 0.990 201 T CB 0.311 69.159 68.868 -0.033 0.000 1.098 201 T HN 0.263 nan 8.240 nan 0.000 0.520 202 K N 0.907 121.302 120.400 -0.008 0.000 2.540 202 K HA 0.296 4.616 4.320 0.000 0.000 0.218 202 K C 0.385 176.984 176.600 -0.003 0.000 1.017 202 K CA -0.404 55.883 56.287 -0.001 0.000 1.029 202 K CB 1.031 33.531 32.500 0.001 0.000 1.348 202 K HN 0.411 nan 8.250 nan 0.000 0.508 203 K N 0.848 121.247 120.400 -0.002 0.000 2.284 203 K HA 0.371 4.691 4.320 0.000 0.000 0.198 203 K C 0.036 176.637 176.600 0.002 0.000 1.048 203 K CA 0.699 56.986 56.287 -0.002 0.000 0.987 203 K CB 0.642 33.141 32.500 -0.003 0.000 0.800 203 K HN 0.326 nan 8.250 nan 0.000 0.486 204 A N 0.000 122.823 122.820 0.005 0.000 2.254 204 A HA 0.000 4.320 4.320 0.000 0.000 0.244 204 A CA 0.000 52.041 52.037 0.007 0.000 0.836 204 A CB 0.000 19.004 19.000 0.007 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486