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 1g8y_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATHKPINILE AFAAAPPPLD YVLPNMVAGT VGALVSPGGA GKSMLALQLA DATA SEQUENCE AQIAGGPDLL EVGELPTGPV IYLPAEDPPT AIHHRLHALG AHLSAEERQA DATA SEQUENCE VADGLLIQPL IGSLPNIMAP EWFDGLKRAA EGRRLMVLDT LRRFHIEEEN DATA SEQUENCE ASGPMAQVIG RMEAIAADTG CSIVFLHHAX XXXXXXXXXX XXXXXXXXXV DATA SEQUENCE LVDNIRWQSY LSSMTSAEAE EWGVDDDQRR FFVRFGVSKA NYGAPFADRW DATA SEQUENCE FRRHDGGVLK PA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.415 177.584 -0.281 0.000 1.274 2 A CA 0.000 51.962 52.037 -0.124 0.000 0.836 2 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 3 T N -0.631 113.687 114.554 -0.392 0.000 2.908 3 T HA 0.899 5.249 4.350 0.000 0.000 0.290 3 T C -0.743 173.595 174.700 -0.602 0.000 1.034 3 T CA -0.623 61.242 62.100 -0.391 0.000 1.010 3 T CB 1.472 70.248 68.868 -0.155 0.000 1.068 3 T HN 0.777 nan 8.240 nan 0.000 0.481 4 H N 0.376 119.444 119.070 -0.004 0.000 2.851 4 H HA 0.441 4.997 4.556 0.000 0.000 0.372 4 H C -0.547 174.773 175.328 -0.013 0.000 1.158 4 H CA -0.891 55.151 56.048 -0.011 0.000 1.159 4 H CB 1.953 31.708 29.762 -0.012 0.000 1.757 4 H HN 0.592 nan 8.280 nan 0.000 0.546 5 K N 1.979 122.443 120.400 0.105 0.000 2.202 5 K HA 0.277 4.597 4.320 0.000 0.000 0.264 5 K C -2.154 174.469 176.600 0.039 0.000 1.010 5 K CA -1.486 54.829 56.287 0.047 0.000 0.940 5 K CB 0.150 32.663 32.500 0.022 0.000 0.983 5 K HN 0.294 nan 8.250 nan 0.000 0.475 6 P HA 0.013 nan 4.420 nan 0.000 0.267 6 P C -0.388 176.897 177.300 -0.025 0.000 1.200 6 P CA -0.211 62.886 63.100 -0.005 0.000 0.772 6 P CB 0.349 32.042 31.700 -0.010 0.000 0.855 7 I N 2.743 123.285 120.570 -0.045 0.000 2.648 7 I HA -0.039 4.131 4.170 0.000 0.000 0.284 7 I C 1.009 177.075 176.117 -0.086 0.000 1.153 7 I CA 0.201 61.458 61.300 -0.071 0.000 1.426 7 I CB -0.437 37.507 38.000 -0.094 0.000 1.381 7 I HN 0.405 nan 8.210 nan 0.000 0.571 8 N N 7.584 126.231 118.700 -0.089 0.000 2.555 8 N HA 0.081 4.821 4.740 0.000 0.000 0.244 8 N C 1.083 176.494 175.510 -0.164 0.000 1.114 8 N CA -0.325 52.667 53.050 -0.097 0.000 0.963 8 N CB 0.513 38.960 38.487 -0.067 0.000 1.276 8 N HN 0.361 nan 8.380 nan 0.000 0.510 9 I N 2.213 122.649 120.570 -0.224 0.000 2.118 9 I HA -0.320 3.850 4.170 0.000 0.000 0.241 9 I C 1.869 177.664 176.117 -0.537 0.000 1.070 9 I CA 0.852 61.882 61.300 -0.450 0.000 1.327 9 I CB -0.662 37.070 38.000 -0.447 0.000 1.034 9 I HN 0.411 nan 8.210 nan 0.000 0.405 10 L N 0.692 121.770 121.223 -0.242 0.000 1.989 10 L HA -0.208 4.132 4.340 0.000 0.000 0.211 10 L C 2.651 179.511 176.870 -0.017 0.000 1.071 10 L CA 1.737 56.547 54.840 -0.049 0.000 0.749 10 L CB -1.086 40.983 42.059 0.017 0.000 0.890 10 L HN 0.304 nan 8.230 nan 0.000 0.431 11 E N -0.933 119.238 120.200 -0.049 0.000 2.097 11 E HA -0.277 4.073 4.350 0.000 0.000 0.196 11 E C 2.150 178.739 176.600 -0.019 0.000 1.000 11 E CA 1.283 57.669 56.400 -0.022 0.000 0.804 11 E CB -0.043 29.637 29.700 -0.034 0.000 0.740 11 E HN 0.499 nan 8.360 nan 0.000 0.454 12 A N 0.329 123.098 122.820 -0.084 0.000 1.933 12 A HA -0.152 4.168 4.320 0.000 0.000 0.218 12 A C 1.988 179.616 177.584 0.074 0.000 1.175 12 A CA 1.085 53.086 52.037 -0.060 0.000 0.628 12 A CB -0.890 18.017 19.000 -0.154 0.000 0.814 12 A HN 0.378 nan 8.150 nan 0.000 0.444 13 F N -0.197 119.750 119.950 -0.006 0.000 2.134 13 F HA -0.181 4.346 4.527 0.000 0.000 0.299 13 F C 2.841 178.639 175.800 -0.002 0.000 1.097 13 F CA 0.502 58.500 58.000 -0.003 0.000 1.264 13 F CB -0.065 38.934 39.000 -0.001 0.000 1.001 13 F HN 0.347 nan 8.300 nan 0.000 0.479 14 A N 0.363 123.306 122.820 0.205 0.000 1.835 14 A HA 0.246 4.566 4.320 0.000 0.000 0.213 14 A C 1.355 178.981 177.584 0.069 0.000 1.210 14 A CA 0.650 52.752 52.037 0.109 0.000 0.605 14 A CB -1.148 17.902 19.000 0.082 0.000 0.860 14 A HN 0.154 nan 8.150 nan 0.000 0.447 15 A N 0.085 122.936 122.820 0.053 0.000 2.488 15 A HA 0.521 4.841 4.320 0.000 0.000 0.249 15 A C 0.582 178.186 177.584 0.033 0.000 1.083 15 A CA 0.173 52.229 52.037 0.032 0.000 0.768 15 A CB -0.488 18.523 19.000 0.017 0.000 1.017 15 A HN 1.414 nan 8.150 nan 0.000 0.496 16 A N 5.215 128.051 122.820 0.026 0.000 2.454 16 A HA 0.541 4.861 4.320 0.000 0.000 0.260 16 A C -1.487 176.105 177.584 0.014 0.000 1.106 16 A CA -1.009 51.042 52.037 0.024 0.000 0.780 16 A CB -0.466 18.546 19.000 0.020 0.000 1.044 16 A HN 0.763 nan 8.150 nan 0.000 0.498 17 P HA 0.390 nan 4.420 nan 0.000 0.277 17 P C -2.669 174.624 177.300 -0.012 0.000 1.240 17 P CA -1.159 61.937 63.100 -0.008 0.000 0.798 17 P CB -0.206 31.484 31.700 -0.018 0.000 0.979 18 P HA 0.243 nan 4.420 nan 0.000 0.269 18 P C -2.190 175.093 177.300 -0.029 0.000 1.209 18 P CA -0.636 62.451 63.100 -0.022 0.000 0.776 18 P CB -1.130 30.551 31.700 -0.032 0.000 0.876 19 P HA -0.008 nan 4.420 nan 0.000 0.269 19 P C -0.534 176.727 177.300 -0.065 0.000 1.211 19 P CA -0.212 62.889 63.100 0.002 0.000 0.781 19 P CB 0.253 31.981 31.700 0.046 0.000 0.877 20 L N 2.376 123.529 121.223 -0.116 0.000 2.462 20 L HA 0.040 4.380 4.340 0.000 0.000 0.272 20 L C 0.515 177.103 176.870 -0.471 0.000 1.166 20 L CA 0.291 54.908 54.840 -0.372 0.000 0.880 20 L CB -0.824 40.883 42.059 -0.586 0.000 1.142 20 L HN 0.347 nan 8.230 nan 0.000 0.473 21 D N 3.922 124.092 120.400 -0.384 0.000 2.344 21 D HA 0.045 4.685 4.640 0.000 0.000 0.253 21 D C -0.978 175.115 176.300 -0.346 0.000 1.255 21 D CA 0.093 53.940 54.000 -0.256 0.000 0.894 21 D CB -0.154 40.550 40.800 -0.161 0.000 1.067 21 D HN 0.233 nan 8.370 nan 0.000 0.492 22 Y N 2.730 122.999 120.300 -0.052 0.000 2.326 22 Y HA 0.188 4.738 4.550 0.000 0.000 0.337 22 Y C 1.241 177.085 175.900 -0.094 0.000 1.023 22 Y CA -0.675 57.384 58.100 -0.069 0.000 1.143 22 Y CB 1.853 40.294 38.460 -0.032 0.000 1.183 22 Y HN 0.223 nan 8.280 nan 0.000 0.485 23 V N 4.952 124.856 119.914 -0.017 0.000 2.725 23 V HA 0.144 4.264 4.120 0.000 0.000 0.247 23 V C 0.138 176.168 176.094 -0.107 0.000 1.058 23 V CA 1.202 63.453 62.300 -0.082 0.000 1.080 23 V CB -0.083 31.653 31.823 -0.146 0.000 0.713 23 V HN 0.651 nan 8.190 nan 0.000 0.465 24 L N -0.649 120.478 121.223 -0.161 0.000 2.409 24 L HA 0.495 4.835 4.340 0.000 0.000 0.255 24 L C -2.642 174.169 176.870 -0.098 0.000 1.027 24 L CA -2.142 52.588 54.840 -0.184 0.000 0.834 24 L CB 2.244 44.050 42.059 -0.422 0.000 1.426 24 L HN -0.128 nan 8.230 nan 0.000 0.411 25 P HA 0.042 nan 4.420 nan 0.000 0.256 25 P C -0.452 176.913 177.300 0.108 0.000 1.173 25 P CA 0.827 63.859 63.100 -0.112 0.000 0.768 25 P CB 0.030 31.410 31.700 -0.534 0.000 0.758 26 N N -0.105 118.591 118.700 -0.007 0.000 2.909 26 N HA -0.220 4.520 4.740 0.000 0.000 0.242 26 N C -0.092 175.741 175.510 0.538 0.000 0.975 26 N CA 0.703 53.898 53.050 0.242 0.000 0.921 26 N CB -1.310 37.348 38.487 0.284 0.000 1.112 26 N HN 0.433 nan 8.380 nan 0.000 0.581 27 M N 1.633 121.355 119.600 0.203 0.000 2.114 27 M HA 0.341 4.821 4.480 0.000 0.000 0.332 27 M C -0.641 175.659 176.300 0.000 0.000 1.014 27 M CA -0.761 54.404 55.300 -0.226 0.000 0.956 27 M CB 0.971 32.794 32.600 -1.295 0.000 1.551 27 M HN -0.140 nan 8.290 nan 0.000 0.427 28 V N 4.677 124.604 119.914 0.021 0.000 2.572 28 V HA 0.233 4.353 4.120 0.000 0.000 0.291 28 V C 0.782 176.781 176.094 -0.158 0.000 1.039 28 V CA -0.503 61.694 62.300 -0.172 0.000 1.055 28 V CB 0.616 32.319 31.823 -0.201 0.000 0.969 28 V HN 0.951 nan 8.190 nan 0.000 0.482 29 A N 4.030 126.742 122.820 -0.179 0.000 2.531 29 A HA 0.495 4.815 4.320 0.000 0.000 0.236 29 A C 1.477 178.999 177.584 -0.103 0.000 1.062 29 A CA 0.563 52.521 52.037 -0.133 0.000 0.760 29 A CB -0.396 18.533 19.000 -0.119 0.000 0.995 29 A HN 2.256 nan 8.150 nan 0.000 0.501 30 G N 1.058 109.813 108.800 -0.076 0.000 2.141 30 G HA2 -0.080 3.880 3.960 0.000 0.000 0.231 30 G HA3 -0.080 3.880 3.960 0.000 0.000 0.231 30 G C 0.417 175.304 174.900 -0.021 0.000 0.984 30 G CA 1.064 46.139 45.100 -0.042 0.000 0.660 30 G HN 2.201 nan 8.290 nan 0.000 0.525 31 T N -3.086 111.448 114.554 -0.034 0.000 2.762 31 T HA 0.791 5.141 4.350 0.000 0.000 0.272 31 T C -0.356 174.345 174.700 0.002 0.000 0.982 31 T CA -0.344 61.757 62.100 0.002 0.000 1.013 31 T CB 2.692 71.573 68.868 0.022 0.000 1.309 31 T HN 0.861 nan 8.240 nan 0.000 0.572 32 V N 0.490 120.433 119.914 0.048 0.000 2.495 32 V HA 0.792 4.912 4.120 0.000 0.000 0.298 32 V C 0.646 176.790 176.094 0.083 0.000 1.031 32 V CA -0.270 62.076 62.300 0.077 0.000 0.871 32 V CB 1.096 33.009 31.823 0.150 0.000 0.988 32 V HN 1.319 nan 8.190 nan 0.000 0.432 33 G N 2.466 111.276 108.800 0.017 0.000 2.730 33 G HA2 0.870 4.830 3.960 0.000 0.000 0.289 33 G HA3 0.870 4.830 3.960 0.000 0.000 0.289 33 G C -1.246 173.509 174.900 -0.241 0.000 1.341 33 G CA -0.350 44.803 45.100 0.090 0.000 0.932 33 G HN 1.098 nan 8.290 nan 0.000 0.481 34 A N -0.545 122.187 122.820 -0.147 0.000 2.435 34 A HA 0.717 5.037 4.320 0.000 0.000 0.304 34 A C -1.648 175.881 177.584 -0.091 0.000 1.064 34 A CA -0.589 51.110 52.037 -0.563 0.000 0.727 34 A CB 2.009 20.527 19.000 -0.804 0.000 1.284 34 A HN 1.376 nan 8.150 nan 0.000 0.415 35 L N 3.053 124.242 121.223 -0.057 0.000 2.316 35 L HA 0.675 5.015 4.340 0.000 0.000 0.280 35 L C -1.070 175.853 176.870 0.087 0.000 1.006 35 L CA -0.330 54.558 54.840 0.081 0.000 0.836 35 L CB 1.149 43.280 42.059 0.121 0.000 1.221 35 L HN 0.431 nan 8.230 nan 0.000 0.418 36 V N 4.016 124.000 119.914 0.117 0.000 2.630 36 V HA 0.943 5.064 4.120 0.000 0.000 0.305 36 V C -0.006 176.183 176.094 0.158 0.000 1.046 36 V CA 0.000 62.395 62.300 0.158 0.000 0.934 36 V CB 1.659 33.588 31.823 0.177 0.000 1.003 36 V HN 0.978 nan 8.190 nan 0.000 0.451 37 S N 3.939 119.714 115.700 0.126 0.000 2.680 37 S HA 0.475 4.945 4.470 0.000 0.000 0.284 37 S C -3.454 171.215 174.600 0.114 0.000 1.055 37 S CA -0.990 57.286 58.200 0.126 0.000 0.849 37 S CB 1.882 65.159 63.200 0.129 0.000 1.068 37 S HN 0.412 nan 8.310 nan 0.000 0.453 38 P HA 0.286 nan 4.420 nan 0.000 0.271 38 P C 1.435 178.781 177.300 0.077 0.000 1.218 38 P CA 0.364 63.505 63.100 0.069 0.000 0.780 38 P CB 0.286 32.017 31.700 0.051 0.000 0.901 39 G N 2.922 111.730 108.800 0.013 0.000 2.728 39 G HA2 -0.244 3.716 3.960 0.000 0.000 0.224 39 G HA3 -0.244 3.716 3.960 0.000 0.000 0.224 39 G C 0.809 175.705 174.900 -0.006 0.000 1.123 39 G CA 1.089 46.145 45.100 -0.073 0.000 0.755 39 G HN 0.738 nan 8.290 nan 0.000 0.622 40 G N -1.527 107.278 108.800 0.008 0.000 2.873 40 G HA2 0.665 4.625 3.960 0.000 0.000 0.340 40 G HA3 0.665 4.625 3.960 0.000 0.000 0.340 40 G C 0.156 175.077 174.900 0.034 0.000 1.171 40 G CA 0.676 45.784 45.100 0.014 0.000 1.113 40 G HN 0.866 nan 8.290 nan 0.000 0.471 41 A N 1.100 123.946 122.820 0.044 0.000 2.212 41 A HA 0.586 4.906 4.320 0.000 0.000 0.169 41 A C 1.413 179.017 177.584 0.033 0.000 1.802 41 A CA 0.875 52.944 52.037 0.052 0.000 1.344 41 A CB -0.064 18.981 19.000 0.076 0.000 1.566 41 A HN 2.102 nan 8.150 nan 0.000 0.419 42 G N 0.210 109.025 108.800 0.025 0.000 2.159 42 G HA2 -0.193 3.767 3.960 0.000 0.000 0.170 42 G HA3 -0.193 3.767 3.960 0.000 0.000 0.170 42 G C 0.808 175.700 174.900 -0.013 0.000 1.007 42 G CA 0.664 45.761 45.100 -0.005 0.000 0.672 42 G HN 0.343 nan 8.290 nan 0.000 0.507 43 K N 0.606 121.020 120.400 0.023 0.000 2.071 43 K HA -0.215 4.105 4.320 0.000 0.000 0.217 43 K C 2.589 179.189 176.600 -0.000 0.000 1.054 43 K CA 2.095 58.393 56.287 0.019 0.000 0.937 43 K CB -0.357 32.181 32.500 0.063 0.000 0.719 43 K HN 0.382 nan 8.250 nan 0.000 0.454 44 S N 0.716 116.440 115.700 0.040 0.000 2.383 44 S HA -0.185 4.285 4.470 0.000 0.000 0.229 44 S C 1.792 176.368 174.600 -0.041 0.000 1.030 44 S CA 1.543 59.781 58.200 0.062 0.000 1.002 44 S CB -0.171 63.105 63.200 0.125 0.000 0.829 44 S HN 0.258 nan 8.310 nan 0.000 0.467 45 M N 1.462 121.019 119.600 -0.072 0.000 2.156 45 M HA 0.124 4.604 4.480 0.000 0.000 0.264 45 M C 1.804 177.976 176.300 -0.213 0.000 1.067 45 M CA 1.112 56.330 55.300 -0.136 0.000 1.131 45 M CB -0.787 31.736 32.600 -0.128 0.000 1.368 45 M HN 0.275 nan 8.290 nan 0.000 0.416 46 L N 0.674 121.768 121.223 -0.215 0.000 2.012 46 L HA -0.054 4.286 4.340 0.000 0.000 0.210 46 L C 2.289 178.992 176.870 -0.278 0.000 1.073 46 L CA 2.437 57.097 54.840 -0.300 0.000 0.748 46 L CB -1.436 40.438 42.059 -0.308 0.000 0.891 46 L HN 0.352 nan 8.230 nan 0.000 0.431 47 A N -0.725 121.965 122.820 -0.216 0.000 1.902 47 A HA -0.187 4.133 4.320 0.000 0.000 0.217 47 A C 2.244 179.604 177.584 -0.374 0.000 1.181 47 A CA 1.792 53.694 52.037 -0.226 0.000 0.623 47 A CB -1.058 17.867 19.000 -0.124 0.000 0.818 47 A HN 0.508 nan 8.150 nan 0.000 0.443 48 L N -0.115 120.835 121.223 -0.455 0.000 2.079 48 L HA -0.211 4.129 4.340 0.000 0.000 0.210 48 L C 2.376 179.050 176.870 -0.327 0.000 1.081 48 L CA 2.321 56.850 54.840 -0.518 0.000 0.752 48 L CB -0.680 41.156 42.059 -0.373 0.000 0.896 48 L HN 0.510 nan 8.230 nan 0.000 0.433 49 Q N -1.319 118.311 119.800 -0.283 0.000 2.083 49 Q HA -0.138 4.202 4.340 0.000 0.000 0.198 49 Q C 2.115 177.989 176.000 -0.210 0.000 0.969 49 Q CA 1.053 56.708 55.803 -0.248 0.000 0.838 49 Q CB -0.171 28.389 28.738 -0.297 0.000 0.900 49 Q HN 0.363 nan 8.270 nan 0.000 0.436 50 L N 0.448 121.542 121.223 -0.215 0.000 2.083 50 L HA -0.127 4.213 4.340 0.000 0.000 0.209 50 L C 2.238 179.026 176.870 -0.137 0.000 1.083 50 L CA 1.791 56.539 54.840 -0.153 0.000 0.752 50 L CB -1.394 40.583 42.059 -0.136 0.000 0.899 50 L HN 0.153 nan 8.230 nan 0.000 0.433 51 A N -0.820 121.893 122.820 -0.177 0.000 1.898 51 A HA -0.090 4.230 4.320 0.000 0.000 0.216 51 A C 2.501 180.015 177.584 -0.116 0.000 1.181 51 A CA 1.613 53.560 52.037 -0.150 0.000 0.620 51 A CB -0.734 18.136 19.000 -0.217 0.000 0.819 51 A HN 0.385 nan 8.150 nan 0.000 0.442 52 A N -0.618 122.121 122.820 -0.135 0.000 1.908 52 A HA -0.247 4.073 4.320 0.000 0.000 0.218 52 A C 2.222 179.762 177.584 -0.073 0.000 1.181 52 A CA 1.932 53.910 52.037 -0.098 0.000 0.627 52 A CB -0.671 18.263 19.000 -0.111 0.000 0.818 52 A HN 0.687 nan 8.150 nan 0.000 0.445 53 Q N -0.219 119.533 119.800 -0.080 0.000 1.975 53 Q HA -0.190 4.150 4.340 0.000 0.000 0.205 53 Q C 2.026 178.003 176.000 -0.040 0.000 0.990 53 Q CA 2.124 57.895 55.803 -0.054 0.000 0.845 53 Q CB -0.326 28.380 28.738 -0.052 0.000 0.913 53 Q HN 0.674 nan 8.270 nan 0.000 0.420 54 I N 0.937 121.479 120.570 -0.045 0.000 2.300 54 I HA -0.302 3.868 4.170 0.000 0.000 0.252 54 I C 2.279 178.377 176.117 -0.031 0.000 1.119 54 I CA 1.101 62.379 61.300 -0.037 0.000 1.384 54 I CB -0.436 37.534 38.000 -0.049 0.000 1.062 54 I HN 0.318 nan 8.210 nan 0.000 0.426 55 A N -0.238 122.561 122.820 -0.034 0.000 2.167 55 A HA 0.226 4.546 4.320 0.000 0.000 0.214 55 A C 1.931 179.504 177.584 -0.018 0.000 1.151 55 A CA 1.360 53.383 52.037 -0.024 0.000 0.735 55 A CB -0.298 18.688 19.000 -0.023 0.000 0.802 55 A HN 0.573 nan 8.150 nan 0.000 0.467 56 G N -2.412 106.376 108.800 -0.020 0.000 3.382 56 G HA2 0.139 4.099 3.960 0.000 0.000 0.214 56 G HA3 0.139 4.099 3.960 0.000 0.000 0.214 56 G C 0.808 175.699 174.900 -0.015 0.000 1.025 56 G CA 0.127 45.219 45.100 -0.014 0.000 0.869 56 G HN 1.144 nan 8.290 nan 0.000 0.458 57 G N 1.126 109.912 108.800 -0.023 0.000 2.750 57 G HA2 0.468 4.428 3.960 0.000 0.000 0.250 57 G HA3 0.468 4.428 3.960 0.000 0.000 0.250 57 G C -1.896 172.991 174.900 -0.022 0.000 1.230 57 G CA -0.141 44.944 45.100 -0.025 0.000 0.883 57 G HN 0.306 nan 8.290 nan 0.000 0.573 58 P HA 0.087 nan 4.420 nan 0.000 0.270 58 P C 0.015 177.305 177.300 -0.017 0.000 1.223 58 P CA -0.254 62.840 63.100 -0.010 0.000 0.785 58 P CB 0.643 32.340 31.700 -0.005 0.000 0.923 59 D N 1.259 121.661 120.400 0.002 0.000 2.676 59 D HA 0.050 4.690 4.640 0.000 0.000 0.239 59 D C 1.422 177.724 176.300 0.004 0.000 1.213 59 D CA 0.068 54.075 54.000 0.012 0.000 0.835 59 D CB -0.395 40.431 40.800 0.042 0.000 1.009 59 D HN 0.255 nan 8.370 nan 0.000 0.479 60 L N -0.280 120.922 121.223 -0.035 0.000 2.151 60 L HA -0.268 4.072 4.340 0.000 0.000 0.219 60 L C 2.300 179.123 176.870 -0.079 0.000 1.083 60 L CA 1.143 55.945 54.840 -0.062 0.000 0.782 60 L CB -0.350 41.627 42.059 -0.137 0.000 0.891 60 L HN 0.288 nan 8.230 nan 0.000 0.439 61 L N -1.095 120.068 121.223 -0.100 0.000 2.376 61 L HA -0.136 4.204 4.340 0.000 0.000 0.219 61 L C 1.483 178.501 176.870 0.246 0.000 1.133 61 L CA 0.553 55.342 54.840 -0.085 0.000 0.816 61 L CB -0.205 41.768 42.059 -0.142 0.000 0.933 61 L HN 0.332 nan 8.230 nan 0.000 0.449 62 E N -0.967 119.339 120.200 0.177 0.000 3.916 62 E HA -0.191 4.159 4.350 0.000 0.000 0.331 62 E C 0.377 177.119 176.600 0.237 0.000 0.729 62 E CA 0.704 57.223 56.400 0.198 0.000 1.222 62 E CB -1.292 28.543 29.700 0.225 0.000 1.633 62 E HN 0.342 nan 8.360 nan 0.000 0.437 63 V N -1.835 118.270 119.914 0.317 0.000 3.237 63 V HA 0.580 4.700 4.120 0.000 0.000 0.305 63 V C 1.653 177.914 176.094 0.278 0.000 1.096 63 V CA -0.071 62.487 62.300 0.430 0.000 1.130 63 V CB 0.891 32.993 31.823 0.465 0.000 1.048 63 V HN 0.259 nan 8.190 nan 0.000 0.484 64 G N 0.904 109.885 108.800 0.302 0.000 2.608 64 G HA2 0.144 4.104 3.960 0.000 0.000 0.291 64 G HA3 0.144 4.104 3.960 0.000 0.000 0.291 64 G C -0.102 174.871 174.900 0.122 0.000 1.306 64 G CA 0.029 45.235 45.100 0.176 0.000 1.085 64 G HN 1.088 nan 8.290 nan 0.000 0.619 65 E N -1.253 118.999 120.200 0.086 0.000 2.259 65 E HA 0.488 4.838 4.350 0.000 0.000 0.281 65 E C -0.238 176.396 176.600 0.057 0.000 1.027 65 E CA -0.200 56.238 56.400 0.062 0.000 0.838 65 E CB 0.752 30.482 29.700 0.050 0.000 1.066 65 E HN 0.313 nan 8.360 nan 0.000 0.401 66 L N 5.469 126.718 121.223 0.043 0.000 2.354 66 L HA 0.569 4.909 4.340 0.000 0.000 0.269 66 L C -1.989 174.895 176.870 0.023 0.000 1.005 66 L CA -2.366 52.495 54.840 0.035 0.000 0.819 66 L CB 1.714 43.786 42.059 0.021 0.000 1.311 66 L HN 0.517 nan 8.230 nan 0.000 0.423 67 P HA 0.114 nan 4.420 nan 0.000 0.269 67 P C -0.625 176.673 177.300 -0.002 0.000 1.217 67 P CA -0.265 62.842 63.100 0.012 0.000 0.783 67 P CB 0.508 32.215 31.700 0.011 0.000 0.898 68 T N -1.897 112.654 114.554 -0.005 0.000 2.932 68 T HA 0.830 5.180 4.350 0.000 0.000 0.289 68 T C -0.128 174.564 174.700 -0.014 0.000 1.039 68 T CA -0.607 61.487 62.100 -0.011 0.000 1.024 68 T CB 1.777 70.640 68.868 -0.008 0.000 1.090 68 T HN 0.618 nan 8.240 nan 0.000 0.496 69 G N 0.875 109.665 108.800 -0.017 0.000 2.466 69 G HA2 0.564 4.524 3.960 0.000 0.000 0.291 69 G HA3 0.564 4.524 3.960 0.000 0.000 0.291 69 G C -3.482 171.409 174.900 -0.016 0.000 1.460 69 G CA -1.144 43.946 45.100 -0.017 0.000 0.791 69 G HN 0.667 nan 8.290 nan 0.000 0.505 70 P HA 0.327 nan 4.420 nan 0.000 0.262 70 P C -0.360 176.936 177.300 -0.006 0.000 1.182 70 P CA -0.041 63.056 63.100 -0.006 0.000 0.761 70 P CB 1.070 32.767 31.700 -0.004 0.000 0.795 71 V N 5.164 125.079 119.914 0.001 0.000 2.735 71 V HA 0.500 4.620 4.120 0.000 0.000 0.310 71 V C -0.016 176.100 176.094 0.036 0.000 1.061 71 V CA -0.704 61.601 62.300 0.008 0.000 0.913 71 V CB 2.276 34.095 31.823 -0.007 0.000 1.005 71 V HN 0.447 nan 8.190 nan 0.000 0.428 72 I N 3.762 124.364 120.570 0.053 0.000 2.466 72 I HA 0.548 4.718 4.170 0.000 0.000 0.289 72 I C -1.852 174.355 176.117 0.150 0.000 1.026 72 I CA -0.703 60.649 61.300 0.086 0.000 1.078 72 I CB 1.495 39.530 38.000 0.059 0.000 1.249 72 I HN 0.744 nan 8.210 nan 0.000 0.429 73 Y N 7.926 128.236 120.300 0.017 0.000 2.335 73 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 73 Y C -1.459 174.474 175.900 0.055 0.000 0.977 73 Y CA -1.266 56.847 58.100 0.021 0.000 1.114 73 Y CB 1.373 39.841 38.460 0.014 0.000 1.182 73 Y HN 0.444 nan 8.280 nan 0.000 0.463 74 L N 9.699 130.768 121.223 -0.256 0.000 2.387 74 L HA 0.392 4.732 4.340 0.000 0.000 0.259 74 L C -2.527 174.136 176.870 -0.345 0.000 1.050 74 L CA -1.856 52.868 54.840 -0.192 0.000 0.922 74 L CB 1.126 43.252 42.059 0.112 0.000 1.280 74 L HN 0.494 nan 8.230 nan 0.000 0.449 75 P HA 0.170 nan 4.420 nan 0.000 0.287 75 P C 0.107 177.316 177.300 -0.152 0.000 1.307 75 P CA -0.224 62.621 63.100 -0.425 0.000 0.777 75 P CB 2.073 33.495 31.700 -0.463 0.000 0.883 76 A N 3.308 126.092 122.820 -0.059 0.000 2.390 76 A HA 0.159 4.479 4.320 0.000 0.000 0.232 76 A C 1.217 178.755 177.584 -0.076 0.000 1.233 76 A CA 0.192 52.163 52.037 -0.110 0.000 0.907 76 A CB -0.066 18.794 19.000 -0.233 0.000 0.967 76 A HN 0.502 nan 8.150 nan 0.000 0.512 77 E N 0.111 120.297 120.200 -0.024 0.000 2.601 77 E HA 0.097 4.447 4.350 0.000 0.000 0.219 77 E C -1.015 175.586 176.600 0.001 0.000 0.964 77 E CA -0.158 56.244 56.400 0.003 0.000 1.050 77 E CB 0.680 30.421 29.700 0.070 0.000 1.068 77 E HN 0.384 nan 8.360 nan 0.000 0.496 78 D N 2.091 122.484 120.400 -0.012 0.000 2.498 78 D HA 0.224 4.864 4.640 0.000 0.000 0.247 78 D C -2.455 173.821 176.300 -0.039 0.000 1.070 78 D CA -1.677 52.315 54.000 -0.013 0.000 0.842 78 D CB 2.093 42.900 40.800 0.012 0.000 1.361 78 D HN -0.099 nan 8.370 nan 0.000 0.484 79 P HA 0.164 nan 4.420 nan 0.000 0.271 79 P C -2.098 175.140 177.300 -0.105 0.000 1.218 79 P CA -1.130 61.933 63.100 -0.062 0.000 0.780 79 P CB 0.687 32.356 31.700 -0.052 0.000 0.901 80 P HA -0.241 nan 4.420 nan 0.000 0.218 80 P C 1.617 178.581 177.300 -0.560 0.000 1.154 80 P CA 2.465 65.400 63.100 -0.274 0.000 0.872 80 P CB -0.590 31.004 31.700 -0.176 0.000 0.790 81 T N -3.055 111.304 114.554 -0.325 0.000 2.833 81 T HA -0.090 4.260 4.350 0.000 0.000 0.269 81 T C 1.906 176.595 174.700 -0.019 0.000 1.054 81 T CA 1.231 63.229 62.100 -0.169 0.000 1.135 81 T CB -1.190 67.700 68.868 0.036 0.000 0.869 81 T HN 0.047 nan 8.240 nan 0.000 0.466 82 A N 1.505 124.295 122.820 -0.050 0.000 2.015 82 A HA 0.137 4.457 4.320 0.000 0.000 0.219 82 A C 2.328 179.944 177.584 0.052 0.000 1.163 82 A CA 0.903 52.947 52.037 0.011 0.000 0.646 82 A CB -0.601 18.390 19.000 -0.015 0.000 0.806 82 A HN 0.484 nan 8.150 nan 0.000 0.448 83 I N -0.182 120.370 120.570 -0.030 0.000 2.202 83 I HA -0.204 3.966 4.170 0.000 0.000 0.242 83 I C 2.193 178.381 176.117 0.119 0.000 1.091 83 I CA 1.602 62.921 61.300 0.031 0.000 1.368 83 I CB -1.951 36.045 38.000 -0.006 0.000 1.058 83 I HN 0.505 nan 8.210 nan 0.000 0.410 84 H N -0.455 118.681 119.070 0.109 0.000 2.319 84 H HA -0.185 4.371 4.556 0.000 0.000 0.299 84 H C 2.321 177.681 175.328 0.054 0.000 1.092 84 H CA 1.513 57.604 56.048 0.071 0.000 1.302 84 H CB -0.134 29.657 29.762 0.048 0.000 1.373 84 H HN 0.401 nan 8.280 nan 0.000 0.497 85 H N 0.546 119.719 119.070 0.173 0.000 2.387 85 H HA -0.045 4.511 4.556 0.000 0.000 0.299 85 H C 2.360 177.761 175.328 0.121 0.000 1.090 85 H CA 0.993 57.116 56.048 0.126 0.000 1.332 85 H CB 0.190 29.994 29.762 0.070 0.000 1.386 85 H HN 0.341 nan 8.280 nan 0.000 0.516 86 R N 0.304 120.917 120.500 0.189 0.000 2.066 86 R HA -0.075 4.265 4.340 0.000 0.000 0.232 86 R C 2.628 178.971 176.300 0.072 0.000 1.131 86 R CA 0.649 56.811 56.100 0.103 0.000 0.955 86 R CB -0.282 30.061 30.300 0.071 0.000 0.851 86 R HN 0.227 nan 8.270 nan 0.000 0.432 87 L N -0.682 120.597 121.223 0.094 0.000 2.012 87 L HA -0.248 4.092 4.340 0.000 0.000 0.210 87 L C 2.546 179.450 176.870 0.057 0.000 1.073 87 L CA 1.669 56.549 54.840 0.065 0.000 0.748 87 L CB -0.549 41.569 42.059 0.099 0.000 0.891 87 L HN 0.277 nan 8.230 nan 0.000 0.431 88 H N -0.406 118.667 119.070 0.005 0.000 2.319 88 H HA -0.185 4.371 4.556 0.000 0.000 0.299 88 H C 2.092 177.428 175.328 0.014 0.000 1.092 88 H CA 1.721 57.759 56.048 -0.016 0.000 1.302 88 H CB 0.030 29.745 29.762 -0.078 0.000 1.373 88 H HN 0.350 nan 8.280 nan 0.000 0.497 89 A N 0.516 123.398 122.820 0.103 0.000 1.851 89 A HA -0.176 4.144 4.320 0.000 0.000 0.216 89 A C 2.439 180.037 177.584 0.023 0.000 1.195 89 A CA 1.746 53.831 52.037 0.080 0.000 0.622 89 A CB -1.204 17.853 19.000 0.095 0.000 0.831 89 A HN 0.499 nan 8.150 nan 0.000 0.444 90 L N 0.236 121.433 121.223 -0.044 0.000 2.043 90 L HA -0.111 4.229 4.340 0.000 0.000 0.212 90 L C 2.349 179.196 176.870 -0.038 0.000 1.075 90 L CA 2.428 57.196 54.840 -0.121 0.000 0.752 90 L CB -0.875 41.105 42.059 -0.133 0.000 0.891 90 L HN 0.332 nan 8.230 nan 0.000 0.432 91 G N -1.222 107.543 108.800 -0.058 0.000 2.479 91 G HA2 -0.247 3.713 3.960 0.000 0.000 0.220 91 G HA3 -0.247 3.713 3.960 0.000 0.000 0.220 91 G C 1.542 176.416 174.900 -0.044 0.000 1.115 91 G CA 0.640 45.697 45.100 -0.072 0.000 0.757 91 G HN 0.656 nan 8.290 nan 0.000 0.560 92 A N 0.067 122.888 122.820 0.002 0.000 2.172 92 A HA 0.032 4.352 4.320 0.000 0.000 0.216 92 A C 1.664 179.261 177.584 0.023 0.000 1.154 92 A CA 1.292 53.331 52.037 0.003 0.000 0.701 92 A CB -0.348 18.666 19.000 0.022 0.000 0.789 92 A HN 0.447 nan 8.150 nan 0.000 0.465 93 H N -2.110 116.926 119.070 -0.057 0.000 2.505 93 H HA 0.515 5.071 4.556 0.000 0.000 0.286 93 H C -1.015 174.287 175.328 -0.042 0.000 1.072 93 H CA -0.508 55.517 56.048 -0.037 0.000 1.141 93 H CB 0.105 29.842 29.762 -0.042 0.000 1.550 93 H HN 0.242 nan 8.280 nan 0.000 0.547 94 L N 0.625 121.884 121.223 0.059 0.000 2.381 94 L HA 0.382 4.722 4.340 0.000 0.000 0.268 94 L C 0.418 177.287 176.870 -0.002 0.000 0.997 94 L CA -0.865 53.985 54.840 0.018 0.000 0.818 94 L CB 1.917 43.975 42.059 -0.002 0.000 1.310 94 L HN 0.157 nan 8.230 nan 0.000 0.416 95 S N 1.176 116.875 115.700 -0.002 0.000 2.624 95 S HA 0.499 4.969 4.470 0.000 0.000 0.263 95 S C 1.285 175.880 174.600 -0.009 0.000 1.287 95 S CA 0.061 58.258 58.200 -0.006 0.000 0.990 95 S CB 1.041 64.240 63.200 -0.002 0.000 0.950 95 S HN 0.758 nan 8.310 nan 0.000 0.561 96 A N 0.655 123.470 122.820 -0.009 0.000 2.019 96 A HA -0.048 4.272 4.320 0.000 0.000 0.219 96 A C 1.926 179.506 177.584 -0.006 0.000 1.164 96 A CA 1.748 53.780 52.037 -0.008 0.000 0.644 96 A CB -1.004 17.992 19.000 -0.007 0.000 0.805 96 A HN 0.913 nan 8.150 nan 0.000 0.449 97 E N 0.009 120.206 120.200 -0.005 0.000 2.076 97 E HA -0.079 4.271 4.350 0.000 0.000 0.190 97 E C 1.941 178.539 176.600 -0.005 0.000 0.979 97 E CA 1.236 57.634 56.400 -0.004 0.000 0.807 97 E CB -0.197 29.502 29.700 -0.002 0.000 0.761 97 E HN 0.749 nan 8.360 nan 0.000 0.454 98 E N 0.816 121.013 120.200 -0.005 0.000 2.077 98 E HA -0.147 4.203 4.350 0.000 0.000 0.193 98 E C 2.136 178.730 176.600 -0.011 0.000 0.989 98 E CA 0.834 57.229 56.400 -0.007 0.000 0.800 98 E CB -0.135 29.562 29.700 -0.006 0.000 0.746 98 E HN 0.144 nan 8.360 nan 0.000 0.452 99 R N 0.732 121.225 120.500 -0.012 0.000 2.083 99 R HA -0.195 4.145 4.340 0.000 0.000 0.237 99 R C 2.434 178.728 176.300 -0.009 0.000 1.137 99 R CA 1.580 57.671 56.100 -0.014 0.000 0.951 99 R CB -0.277 30.013 30.300 -0.017 0.000 0.851 99 R HN 0.071 nan 8.270 nan 0.000 0.434 100 Q N 0.645 120.441 119.800 -0.007 0.000 2.291 100 Q HA -0.041 4.299 4.340 0.000 0.000 0.205 100 Q C 1.702 177.699 176.000 -0.004 0.000 0.970 100 Q CA 1.472 57.273 55.803 -0.004 0.000 0.876 100 Q CB 0.033 28.770 28.738 -0.003 0.000 0.935 100 Q HN 0.361 nan 8.270 nan 0.000 0.455 101 A N -0.745 122.072 122.820 -0.006 0.000 1.843 101 A HA -0.064 4.256 4.320 0.000 0.000 0.213 101 A C 2.181 179.760 177.584 -0.008 0.000 1.202 101 A CA 1.302 53.335 52.037 -0.006 0.000 0.607 101 A CB -0.909 18.087 19.000 -0.007 0.000 0.847 101 A HN 0.233 nan 8.150 nan 0.000 0.445 102 V N 0.342 120.249 119.914 -0.012 0.000 2.278 102 V HA -0.339 3.781 4.120 0.000 0.000 0.251 102 V C 3.034 179.125 176.094 -0.004 0.000 1.062 102 V CA 2.240 64.531 62.300 -0.014 0.000 1.038 102 V CB -1.338 30.473 31.823 -0.021 0.000 0.646 102 V HN 0.616 nan 8.190 nan 0.000 0.447 103 A N -0.698 122.121 122.820 -0.001 0.000 2.019 103 A HA -0.235 4.085 4.320 0.000 0.000 0.219 103 A C 1.962 179.550 177.584 0.007 0.000 1.164 103 A CA 1.910 53.951 52.037 0.007 0.000 0.644 103 A CB -0.470 18.533 19.000 0.006 0.000 0.805 103 A HN 0.589 nan 8.150 nan 0.000 0.449 104 D N -0.940 119.462 120.400 0.003 0.000 2.213 104 D HA 0.008 4.648 4.640 0.000 0.000 0.205 104 D C 1.775 178.077 176.300 0.004 0.000 0.961 104 D CA 1.413 55.415 54.000 0.003 0.000 0.853 104 D CB -0.127 40.673 40.800 0.000 0.000 0.967 104 D HN 0.459 nan 8.370 nan 0.000 0.496 105 G N -0.196 108.605 108.800 0.002 0.000 3.192 105 G HA2 0.210 4.170 3.960 0.000 0.000 0.239 105 G HA3 0.210 4.170 3.960 0.000 0.000 0.239 105 G C 0.047 174.950 174.900 0.006 0.000 1.084 105 G CA -0.112 44.989 45.100 0.001 0.000 0.784 105 G HN 0.066 nan 8.290 nan 0.000 0.540 106 L N 1.292 122.521 121.223 0.011 0.000 2.313 106 L HA 0.796 5.136 4.340 0.000 0.000 0.283 106 L C -1.253 175.643 176.870 0.043 0.000 1.013 106 L CA -1.483 53.370 54.840 0.023 0.000 0.816 106 L CB 1.866 43.932 42.059 0.012 0.000 1.236 106 L HN -0.060 nan 8.230 nan 0.000 0.419 107 L N 6.638 127.897 121.223 0.061 0.000 2.349 107 L HA 0.651 4.991 4.340 0.000 0.000 0.278 107 L C -1.329 175.607 176.870 0.110 0.000 0.996 107 L CA -0.147 54.736 54.840 0.071 0.000 0.825 107 L CB 1.354 43.447 42.059 0.056 0.000 1.243 107 L HN 0.556 nan 8.230 nan 0.000 0.412 108 I N 4.704 125.346 120.570 0.119 0.000 2.354 108 I HA 0.379 4.549 4.170 0.000 0.000 0.286 108 I C -0.702 175.467 176.117 0.086 0.000 1.007 108 I CA -0.625 60.764 61.300 0.148 0.000 1.167 108 I CB 1.658 39.781 38.000 0.206 0.000 1.320 108 I HN 0.599 nan 8.210 nan 0.000 0.458 109 Q N 9.384 129.215 119.800 0.053 0.000 2.425 109 Q HA 0.465 4.805 4.340 0.000 0.000 0.254 109 Q C -2.656 173.348 176.000 0.007 0.000 1.032 109 Q CA -1.980 53.850 55.803 0.046 0.000 0.798 109 Q CB 1.476 30.256 28.738 0.071 0.000 1.210 109 Q HN 0.245 nan 8.270 nan 0.000 0.491 110 P HA 0.094 nan 4.420 nan 0.000 0.271 110 P C -0.478 176.809 177.300 -0.022 0.000 1.216 110 P CA 0.148 63.227 63.100 -0.034 0.000 0.776 110 P CB 0.697 32.384 31.700 -0.022 0.000 0.881 111 L N 2.366 123.550 121.223 -0.065 0.000 3.333 111 L HA 0.332 4.672 4.340 0.000 0.000 0.299 111 L C 0.740 177.528 176.870 -0.137 0.000 1.256 111 L CA -0.410 54.373 54.840 -0.095 0.000 1.037 111 L CB 0.225 42.181 42.059 -0.172 0.000 1.423 111 L HN 0.375 nan 8.230 nan 0.000 0.605 112 I N 1.596 122.107 120.570 -0.099 0.000 2.742 112 I HA 0.069 4.239 4.170 0.000 0.000 0.287 112 I C 1.433 177.500 176.117 -0.084 0.000 1.186 112 I CA 1.366 62.609 61.300 -0.095 0.000 1.417 112 I CB 0.482 38.442 38.000 -0.066 0.000 1.377 112 I HN 0.462 nan 8.210 nan 0.000 0.556 113 G N 3.956 112.694 108.800 -0.103 0.000 2.155 113 G HA2 -0.309 3.651 3.960 0.000 0.000 0.257 113 G HA3 -0.309 3.651 3.960 0.000 0.000 0.257 113 G C 0.794 175.653 174.900 -0.068 0.000 0.983 113 G CA 0.613 45.665 45.100 -0.079 0.000 0.676 113 G HN 0.661 nan 8.290 nan 0.000 0.528 114 S N -0.010 115.629 115.700 -0.102 0.000 2.528 114 S HA 0.292 4.762 4.470 0.000 0.000 0.219 114 S C 1.330 175.873 174.600 -0.096 0.000 0.985 114 S CA 0.424 58.600 58.200 -0.039 0.000 0.914 114 S CB -0.125 63.063 63.200 -0.020 0.000 0.776 114 S HN 1.096 nan 8.310 nan 0.000 0.526 115 L N 0.403 121.484 121.223 -0.238 0.000 3.762 115 L HA -0.131 4.209 4.340 0.000 0.000 0.460 115 L C -2.694 173.838 176.870 -0.563 0.000 1.255 115 L CA -0.619 54.042 54.840 -0.298 0.000 0.783 115 L CB -1.701 40.289 42.059 -0.116 0.000 1.600 115 L HN 0.163 nan 8.230 nan 0.000 0.862 116 P HA 0.191 nan 4.420 nan 0.000 0.271 116 P C -0.193 176.545 177.300 -0.935 0.000 1.218 116 P CA -0.005 62.008 63.100 -1.812 0.000 0.780 116 P CB 0.685 31.305 31.700 -1.800 0.000 0.901 117 N N 2.325 120.608 118.700 -0.695 0.000 2.558 117 N HA 0.151 4.891 4.740 0.000 0.000 0.285 117 N C 0.146 175.730 175.510 0.123 0.000 1.112 117 N CA -0.426 52.547 53.050 -0.129 0.000 0.857 117 N CB 0.525 39.007 38.487 -0.009 0.000 1.376 117 N HN 0.289 nan 8.380 nan 0.000 0.526 118 I N 2.366 123.047 120.570 0.185 0.000 2.614 118 I HA -0.119 4.051 4.170 0.000 0.000 0.258 118 I C 1.033 177.311 176.117 0.268 0.000 1.189 118 I CA 0.922 62.401 61.300 0.298 0.000 1.462 118 I CB 0.270 38.430 38.000 0.267 0.000 1.092 118 I HN 0.515 nan 8.210 nan 0.000 0.442 119 M N 0.621 120.319 119.600 0.163 0.000 2.619 119 M HA 0.168 4.648 4.480 0.000 0.000 0.251 119 M C 0.914 177.273 176.300 0.100 0.000 1.106 119 M CA 0.223 55.575 55.300 0.086 0.000 1.086 119 M CB -1.325 31.309 32.600 0.057 0.000 1.465 119 M HN 0.193 nan 8.290 nan 0.000 0.506 120 A N 0.686 123.615 122.820 0.181 0.000 2.301 120 A HA 0.513 4.833 4.320 0.000 0.000 0.312 120 A C -1.586 176.134 177.584 0.226 0.000 1.182 120 A CA -1.313 50.836 52.037 0.187 0.000 0.826 120 A CB 0.336 19.482 19.000 0.243 0.000 1.134 120 A HN 0.113 nan 8.150 nan 0.000 0.501 121 P HA -0.222 nan 4.420 nan 0.000 0.215 121 P C 0.802 178.196 177.300 0.156 0.000 1.163 121 P CA 1.825 65.009 63.100 0.140 0.000 0.894 121 P CB 0.214 31.956 31.700 0.071 0.000 0.791 122 E N -1.724 118.520 120.200 0.072 0.000 2.077 122 E HA -0.177 4.173 4.350 0.000 0.000 0.193 122 E C 1.969 178.526 176.600 -0.072 0.000 0.989 122 E CA 1.248 57.614 56.400 -0.057 0.000 0.800 122 E CB -1.008 28.576 29.700 -0.193 0.000 0.746 122 E HN 0.411 nan 8.360 nan 0.000 0.452 123 W N -0.390 120.969 121.300 0.099 0.000 2.418 123 W HA -0.011 4.649 4.660 0.000 0.000 0.292 123 W C 1.997 178.595 176.519 0.133 0.000 1.213 123 W CA 0.279 57.686 57.345 0.103 0.000 1.283 123 W CB -0.363 29.161 29.460 0.107 0.000 1.119 123 W HN 0.029 nan 8.180 nan 0.000 0.542 124 F N 1.627 121.734 119.950 0.262 0.000 2.069 124 F HA -0.293 4.234 4.527 0.000 0.000 0.298 124 F C 2.339 178.209 175.800 0.117 0.000 1.113 124 F CA 2.346 60.447 58.000 0.168 0.000 1.214 124 F CB -0.909 38.157 39.000 0.110 0.000 0.978 124 F HN -0.154 nan 8.300 nan 0.000 0.474 125 D N -0.286 120.208 120.400 0.156 0.000 2.149 125 D HA -0.169 4.471 4.640 0.000 0.000 0.198 125 D C 2.326 178.588 176.300 -0.064 0.000 0.990 125 D CA 1.494 55.499 54.000 0.007 0.000 0.839 125 D CB -0.533 40.304 40.800 0.063 0.000 0.948 125 D HN 0.444 nan 8.370 nan 0.000 0.460 126 G N 0.768 109.553 108.800 -0.024 0.000 2.408 126 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 126 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 126 G C 1.989 176.903 174.900 0.023 0.000 1.150 126 G CA 0.183 45.269 45.100 -0.025 0.000 0.776 126 G HN 0.291 nan 8.290 nan 0.000 0.542 127 L N -0.046 121.207 121.223 0.051 0.000 2.109 127 L HA 0.029 4.369 4.340 0.000 0.000 0.207 127 L C 2.803 179.605 176.870 -0.113 0.000 1.086 127 L CA 1.109 55.962 54.840 0.022 0.000 0.760 127 L CB -0.239 41.853 42.059 0.055 0.000 0.910 127 L HN 0.168 nan 8.230 nan 0.000 0.437 128 K N 0.563 120.808 120.400 -0.259 0.000 2.002 128 K HA -0.173 4.147 4.320 0.000 0.000 0.209 128 K C 2.285 178.805 176.600 -0.133 0.000 1.048 128 K CA 1.347 57.471 56.287 -0.271 0.000 0.930 128 K CB 0.021 32.284 32.500 -0.394 0.000 0.714 128 K HN 0.216 nan 8.250 nan 0.000 0.438 129 R N -0.065 120.375 120.500 -0.101 0.000 2.120 129 R HA -0.103 4.237 4.340 0.000 0.000 0.234 129 R C 2.301 178.579 176.300 -0.037 0.000 1.123 129 R CA 1.187 57.252 56.100 -0.058 0.000 0.975 129 R CB -0.302 29.970 30.300 -0.046 0.000 0.866 129 R HN 0.235 nan 8.270 nan 0.000 0.446 130 A N 1.064 123.869 122.820 -0.025 0.000 2.015 130 A HA 0.010 4.330 4.320 0.000 0.000 0.219 130 A C 2.235 179.812 177.584 -0.011 0.000 1.163 130 A CA 1.382 53.418 52.037 -0.002 0.000 0.646 130 A CB -0.282 18.737 19.000 0.031 0.000 0.806 130 A HN 0.369 nan 8.150 nan 0.000 0.448 131 A N -0.241 122.560 122.820 -0.032 0.000 2.119 131 A HA 0.095 4.415 4.320 0.000 0.000 0.216 131 A C 0.813 178.378 177.584 -0.032 0.000 1.152 131 A CA 0.011 52.027 52.037 -0.034 0.000 0.708 131 A CB -0.217 18.751 19.000 -0.053 0.000 0.805 131 A HN 0.589 nan 8.150 nan 0.000 0.460 132 E N -0.392 119.788 120.200 -0.034 0.000 2.480 132 E HA 0.315 4.665 4.350 0.000 0.000 0.258 132 E C 1.000 177.587 176.600 -0.020 0.000 0.984 132 E CA 0.522 56.905 56.400 -0.028 0.000 0.930 132 E CB 0.076 29.759 29.700 -0.029 0.000 0.936 132 E HN 0.591 nan 8.360 nan 0.000 0.466 133 G N 3.595 112.383 108.800 -0.020 0.000 2.179 133 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 133 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 133 G C 0.085 174.975 174.900 -0.015 0.000 1.010 133 G CA 0.103 45.193 45.100 -0.016 0.000 0.736 133 G HN 0.440 nan 8.290 nan 0.000 0.513 134 R N -1.263 119.227 120.500 -0.018 0.000 2.778 134 R HA 0.584 4.924 4.340 0.000 0.000 0.277 134 R C 1.133 177.419 176.300 -0.023 0.000 0.977 134 R CA -0.742 55.348 56.100 -0.016 0.000 0.950 134 R CB 1.292 31.585 30.300 -0.011 0.000 1.165 134 R HN 0.171 nan 8.270 nan 0.000 0.474 135 R N 0.694 121.179 120.500 -0.025 0.000 2.156 135 R HA 0.139 4.479 4.340 0.000 0.000 0.207 135 R C -0.210 176.063 176.300 -0.045 0.000 1.040 135 R CA 0.689 56.768 56.100 -0.036 0.000 1.013 135 R CB 0.415 30.694 30.300 -0.036 0.000 0.931 135 R HN 0.346 nan 8.270 nan 0.000 0.465 136 L N 0.456 121.656 121.223 -0.037 0.000 2.445 136 L HA 0.460 4.800 4.340 0.000 0.000 0.262 136 L C -1.600 175.259 176.870 -0.019 0.000 0.974 136 L CA -0.699 54.115 54.840 -0.044 0.000 0.822 136 L CB 2.117 44.141 42.059 -0.059 0.000 1.339 136 L HN 0.035 nan 8.230 nan 0.000 0.409 137 M N 5.120 124.709 119.600 -0.018 0.000 2.197 137 M HA 0.681 5.161 4.480 0.000 0.000 0.301 137 M C -1.924 174.381 176.300 0.009 0.000 0.987 137 M CA -0.582 54.719 55.300 0.001 0.000 0.921 137 M CB 1.707 34.296 32.600 -0.019 0.000 1.569 137 M HN 0.395 nan 8.290 nan 0.000 0.431 138 V N 6.498 126.453 119.914 0.069 0.000 2.384 138 V HA 0.446 4.566 4.120 0.000 0.000 0.287 138 V C -0.365 175.761 176.094 0.053 0.000 1.020 138 V CA -0.631 61.735 62.300 0.111 0.000 0.850 138 V CB 1.583 33.555 31.823 0.248 0.000 0.987 138 V HN 0.810 nan 8.190 nan 0.000 0.436 139 L N 4.436 125.628 121.223 -0.052 0.000 2.265 139 L HA 0.576 4.916 4.340 0.000 0.000 0.289 139 L C -0.586 176.284 176.870 -0.000 0.000 1.033 139 L CA -0.252 54.424 54.840 -0.274 0.000 0.814 139 L CB 1.355 43.036 42.059 -0.629 0.000 1.203 139 L HN 0.569 nan 8.230 nan 0.000 0.423 140 D N 2.887 123.343 120.400 0.093 0.000 2.420 140 D HA 0.283 4.923 4.640 0.000 0.000 0.255 140 D C -0.199 176.201 176.300 0.166 0.000 1.185 140 D CA -0.190 53.896 54.000 0.143 0.000 0.904 140 D CB 1.267 42.166 40.800 0.165 0.000 1.102 140 D HN 0.572 nan 8.370 nan 0.000 0.534 141 T N 0.033 114.682 114.554 0.159 0.000 2.938 141 T HA 0.260 4.610 4.350 0.000 0.000 0.285 141 T C 1.282 176.126 174.700 0.240 0.000 1.028 141 T CA -0.835 61.337 62.100 0.120 0.000 1.005 141 T CB 1.159 69.955 68.868 -0.121 0.000 1.157 141 T HN 0.120 nan 8.240 nan 0.000 0.550 142 L N 0.459 121.811 121.223 0.215 0.000 2.187 142 L HA 0.043 4.383 4.340 0.000 0.000 0.213 142 L C 2.636 179.646 176.870 0.234 0.000 1.100 142 L CA 1.741 56.680 54.840 0.165 0.000 0.765 142 L CB -0.906 41.080 42.059 -0.121 0.000 0.904 142 L HN 0.792 nan 8.230 nan 0.000 0.437 143 R N -0.073 120.528 120.500 0.169 0.000 2.170 143 R HA -0.113 4.227 4.340 0.000 0.000 0.242 143 R C 1.793 178.028 176.300 -0.109 0.000 1.145 143 R CA 1.351 57.467 56.100 0.027 0.000 0.984 143 R CB -0.333 30.024 30.300 0.095 0.000 0.869 143 R HN 0.301 nan 8.270 nan 0.000 0.455 144 R N -0.936 119.559 120.500 -0.008 0.000 2.334 144 R HA 0.087 4.427 4.340 0.000 0.000 0.216 144 R C 0.281 176.345 176.300 -0.393 0.000 0.905 144 R CA 0.268 56.250 56.100 -0.196 0.000 1.064 144 R CB 0.196 30.360 30.300 -0.227 0.000 1.046 144 R HN 0.234 nan 8.270 nan 0.000 0.508 145 F N -0.532 119.319 119.950 -0.165 0.000 2.661 145 F HA 0.138 4.665 4.527 0.000 0.000 0.306 145 F C 0.402 176.173 175.800 -0.047 0.000 1.094 145 F CA -0.448 57.464 58.000 -0.147 0.000 1.254 145 F CB 0.282 39.229 39.000 -0.089 0.000 1.040 145 F HN 0.092 nan 8.300 nan 0.000 0.562 146 H N -2.240 116.826 119.070 -0.006 0.000 3.042 146 H HA 0.450 5.006 4.556 0.000 0.000 0.346 146 H C -0.224 175.085 175.328 -0.031 0.000 1.294 146 H CA -1.180 54.858 56.048 -0.017 0.000 1.141 146 H CB 0.543 30.300 29.762 -0.010 0.000 1.872 146 H HN -0.000 nan 8.280 nan 0.000 0.541 147 I N -1.643 118.933 120.570 0.008 0.000 3.927 147 I HA 0.395 4.565 4.170 0.000 0.000 0.332 147 I C -0.579 175.582 176.117 0.073 0.000 1.485 147 I CA -0.436 60.839 61.300 -0.042 0.000 1.131 147 I CB 0.249 38.237 38.000 -0.019 0.000 1.092 147 I HN 0.273 nan 8.210 nan 0.000 0.410 148 E N 2.047 122.441 120.200 0.322 0.000 2.312 148 E HA 0.248 4.598 4.350 0.000 0.000 0.259 148 E C -0.471 176.268 176.600 0.231 0.000 1.122 148 E CA -0.481 56.064 56.400 0.241 0.000 0.922 148 E CB 0.902 30.703 29.700 0.168 0.000 1.109 148 E HN 0.112 nan 8.360 nan 0.000 0.442 149 E N 1.047 121.322 120.200 0.125 0.000 2.217 149 E HA 0.001 4.351 4.350 0.000 0.000 0.279 149 E C 0.223 176.889 176.600 0.111 0.000 1.068 149 E CA 0.328 56.788 56.400 0.100 0.000 0.882 149 E CB 0.241 29.974 29.700 0.055 0.000 1.039 149 E HN 0.315 nan 8.360 nan 0.000 0.418 150 E N 2.693 122.984 120.200 0.152 0.000 2.472 150 E HA -0.163 4.187 4.350 0.000 0.000 0.200 150 E C 0.122 176.754 176.600 0.054 0.000 1.046 150 E CA 0.744 57.214 56.400 0.116 0.000 0.871 150 E CB 0.003 29.819 29.700 0.193 0.000 0.806 150 E HN 0.474 nan 8.360 nan 0.000 0.533 151 N N -0.347 118.384 118.700 0.053 0.000 2.234 151 N HA 0.143 4.883 4.740 0.000 0.000 0.227 151 N C -0.444 175.076 175.510 0.018 0.000 1.151 151 N CA -0.156 52.914 53.050 0.035 0.000 0.865 151 N CB 1.009 39.523 38.487 0.044 0.000 1.066 151 N HN -0.077 nan 8.380 nan 0.000 0.515 152 A N 0.546 123.373 122.820 0.010 0.000 2.341 152 A HA 0.465 4.785 4.320 0.000 0.000 0.326 152 A C 1.311 178.886 177.584 -0.015 0.000 1.402 152 A CA -0.534 51.504 52.037 0.002 0.000 0.957 152 A CB 0.266 19.270 19.000 0.007 0.000 1.151 152 A HN 0.338 nan 8.150 nan 0.000 0.533 153 S N 2.568 118.260 115.700 -0.013 0.000 2.387 153 S HA -0.164 4.306 4.470 0.000 0.000 0.230 153 S C 1.833 176.417 174.600 -0.026 0.000 1.035 153 S CA 1.776 59.964 58.200 -0.020 0.000 1.014 153 S CB -0.656 62.537 63.200 -0.011 0.000 0.836 153 S HN 1.011 nan 8.310 nan 0.000 0.466 154 G N 2.869 111.657 108.800 -0.021 0.000 2.434 154 G HA2 -0.030 3.930 3.960 0.000 0.000 0.214 154 G HA3 -0.030 3.930 3.960 0.000 0.000 0.214 154 G C -0.618 174.261 174.900 -0.034 0.000 1.202 154 G CA 0.915 46.001 45.100 -0.022 0.000 0.788 154 G HN 0.542 nan 8.290 nan 0.000 0.539 155 P HA -0.057 nan 4.420 nan 0.000 0.216 155 P C 2.176 179.420 177.300 -0.095 0.000 1.153 155 P CA 1.071 64.141 63.100 -0.049 0.000 0.848 155 P CB -0.015 31.668 31.700 -0.028 0.000 0.787 156 M N -0.773 118.762 119.600 -0.109 0.000 2.159 156 M HA -0.082 4.398 4.480 0.000 0.000 0.263 156 M C 2.108 178.334 176.300 -0.122 0.000 1.063 156 M CA 1.672 56.872 55.300 -0.167 0.000 1.110 156 M CB -2.076 30.437 32.600 -0.144 0.000 1.374 156 M HN -0.109 nan 8.290 nan 0.000 0.411 157 A N -0.080 122.697 122.820 -0.072 0.000 1.940 157 A HA -0.226 4.094 4.320 0.000 0.000 0.219 157 A C 2.138 179.694 177.584 -0.048 0.000 1.176 157 A CA 1.718 53.728 52.037 -0.045 0.000 0.631 157 A CB -0.682 18.302 19.000 -0.028 0.000 0.814 157 A HN 0.639 nan 8.150 nan 0.000 0.446 158 Q N -0.691 119.073 119.800 -0.059 0.000 2.079 158 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 158 Q C 2.144 178.104 176.000 -0.065 0.000 0.974 158 Q CA 1.499 57.268 55.803 -0.057 0.000 0.840 158 Q CB -0.344 28.360 28.738 -0.056 0.000 0.898 158 Q HN 0.482 nan 8.270 nan 0.000 0.430 159 V N 1.083 120.933 119.914 -0.106 0.000 2.295 159 V HA -0.248 3.872 4.120 0.000 0.000 0.246 159 V C 2.105 178.139 176.094 -0.101 0.000 1.049 159 V CA 1.611 63.834 62.300 -0.129 0.000 1.024 159 V CB -0.386 31.261 31.823 -0.293 0.000 0.648 159 V HN 0.339 nan 8.190 nan 0.000 0.447 160 I N 0.610 121.114 120.570 -0.110 0.000 2.394 160 I HA -0.117 4.053 4.170 0.000 0.000 0.251 160 I C 2.539 178.668 176.117 0.019 0.000 1.136 160 I CA 1.407 62.680 61.300 -0.045 0.000 1.425 160 I CB -0.821 37.168 38.000 -0.019 0.000 1.079 160 I HN 0.393 nan 8.210 nan 0.000 0.425 161 G N 0.740 109.545 108.800 0.008 0.000 2.418 161 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 161 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 161 G C 1.827 176.769 174.900 0.069 0.000 1.158 161 G CA 0.381 45.499 45.100 0.031 0.000 0.771 161 G HN 0.262 nan 8.290 nan 0.000 0.545 162 R N -0.463 120.082 120.500 0.074 0.000 2.096 162 R HA 0.046 4.386 4.340 0.000 0.000 0.235 162 R C 2.731 179.201 176.300 0.283 0.000 1.127 162 R CA 1.259 57.485 56.100 0.210 0.000 0.968 162 R CB -0.322 30.101 30.300 0.206 0.000 0.861 162 R HN 0.408 nan 8.270 nan 0.000 0.440 163 M N 0.117 119.807 119.600 0.152 0.000 2.132 163 M HA -0.127 4.353 4.480 0.000 0.000 0.263 163 M C 1.849 178.211 176.300 0.104 0.000 1.065 163 M CA 1.651 57.017 55.300 0.110 0.000 1.122 163 M CB -0.293 32.353 32.600 0.078 0.000 1.365 163 M HN 0.118 nan 8.290 nan 0.000 0.411 164 E N 0.940 121.203 120.200 0.104 0.000 2.118 164 E HA -0.167 4.183 4.350 0.000 0.000 0.195 164 E C 2.144 178.807 176.600 0.104 0.000 0.992 164 E CA 1.307 57.764 56.400 0.095 0.000 0.804 164 E CB -0.264 29.490 29.700 0.090 0.000 0.741 164 E HN 0.517 nan 8.360 nan 0.000 0.458 165 A N 1.382 124.282 122.820 0.134 0.000 1.902 165 A HA -0.182 4.138 4.320 0.000 0.000 0.217 165 A C 2.206 179.864 177.584 0.123 0.000 1.181 165 A CA 1.159 53.287 52.037 0.151 0.000 0.623 165 A CB -0.570 18.566 19.000 0.227 0.000 0.818 165 A HN 0.134 nan 8.150 nan 0.000 0.443 166 I N -0.461 120.173 120.570 0.107 0.000 2.202 166 I HA -0.253 3.917 4.170 0.000 0.000 0.242 166 I C 3.014 179.132 176.117 0.002 0.000 1.091 166 I CA 1.012 62.309 61.300 -0.004 0.000 1.368 166 I CB -0.397 37.550 38.000 -0.088 0.000 1.058 166 I HN 0.364 nan 8.210 nan 0.000 0.410 167 A N 0.839 123.672 122.820 0.022 0.000 1.883 167 A HA -0.203 4.117 4.320 0.000 0.000 0.217 167 A C 2.544 180.143 177.584 0.025 0.000 1.186 167 A CA 2.064 54.110 52.037 0.014 0.000 0.624 167 A CB -0.969 18.043 19.000 0.020 0.000 0.822 167 A HN 0.436 nan 8.150 nan 0.000 0.444 168 A N -0.311 122.543 122.820 0.057 0.000 1.877 168 A HA -0.217 4.103 4.320 0.000 0.000 0.216 168 A C 1.902 179.518 177.584 0.054 0.000 1.186 168 A CA 2.257 54.349 52.037 0.090 0.000 0.620 168 A CB -0.780 18.322 19.000 0.170 0.000 0.822 168 A HN 0.503 nan 8.150 nan 0.000 0.443 169 D N -0.902 119.512 120.400 0.023 0.000 2.144 169 D HA -0.124 4.516 4.640 0.000 0.000 0.199 169 D C 2.174 178.467 176.300 -0.013 0.000 0.984 169 D CA 2.213 56.208 54.000 -0.009 0.000 0.834 169 D CB -0.046 40.751 40.800 -0.005 0.000 0.955 169 D HN 0.531 nan 8.370 nan 0.000 0.465 170 T N -4.627 109.919 114.554 -0.013 0.000 3.037 170 T HA 0.335 4.685 4.350 0.000 0.000 0.252 170 T C 1.780 176.468 174.700 -0.019 0.000 1.073 170 T CA 0.889 62.976 62.100 -0.022 0.000 1.091 170 T CB 0.574 69.422 68.868 -0.033 0.000 0.935 170 T HN 0.199 nan 8.240 nan 0.000 0.488 171 G N 0.423 109.215 108.800 -0.014 0.000 2.241 171 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 171 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 171 G C 0.460 175.341 174.900 -0.031 0.000 0.998 171 G CA -0.111 44.977 45.100 -0.020 0.000 0.621 171 G HN 0.922 nan 8.290 nan 0.000 0.519 172 C N 3.142 122.425 119.300 -0.029 0.000 2.629 172 C HA 0.651 5.111 4.460 0.000 0.000 0.410 172 C C 1.353 176.320 174.990 -0.039 0.000 1.339 172 C CA 0.372 59.369 59.018 -0.035 0.000 1.810 172 C CB -0.563 27.158 27.740 -0.032 0.000 2.549 172 C HN 0.570 nan 8.230 nan 0.000 0.589 173 S N 5.473 121.140 115.700 -0.056 0.000 2.580 173 S HA 0.516 4.986 4.470 0.000 0.000 0.274 173 S C -0.267 174.299 174.600 -0.057 0.000 1.329 173 S CA -0.188 57.970 58.200 -0.070 0.000 1.036 173 S CB 0.530 63.659 63.200 -0.119 0.000 0.919 173 S HN 0.694 nan 8.310 nan 0.000 0.515 174 I N 2.277 122.823 120.570 -0.041 0.000 2.436 174 I HA 0.409 4.579 4.170 0.000 0.000 0.289 174 I C -1.012 175.098 176.117 -0.011 0.000 1.010 174 I CA -0.670 60.623 61.300 -0.013 0.000 1.098 174 I CB 1.834 39.849 38.000 0.025 0.000 1.266 174 I HN 0.232 nan 8.210 nan 0.000 0.434 175 V N 6.868 126.771 119.914 -0.019 0.000 2.487 175 V HA 0.458 4.578 4.120 0.000 0.000 0.298 175 V C -0.611 175.505 176.094 0.038 0.000 1.028 175 V CA -0.615 61.657 62.300 -0.046 0.000 0.860 175 V CB 1.592 33.368 31.823 -0.079 0.000 0.991 175 V HN 0.522 nan 8.190 nan 0.000 0.427 176 F N 4.425 124.391 119.950 0.026 0.000 2.522 176 F HA 0.832 5.359 4.527 0.000 0.000 0.324 176 F C -0.766 175.073 175.800 0.065 0.000 1.077 176 F CA -1.342 56.658 58.000 0.001 0.000 0.944 176 F CB 0.974 39.951 39.000 -0.038 0.000 1.175 176 F HN 0.208 nan 8.300 nan 0.000 0.468 177 L N 2.780 124.164 121.223 0.268 0.000 2.357 177 L HA 0.465 4.805 4.340 0.000 0.000 0.273 177 L C -0.970 176.070 176.870 0.284 0.000 1.080 177 L CA -0.720 54.224 54.840 0.173 0.000 0.803 177 L CB 1.311 43.421 42.059 0.084 0.000 1.174 177 L HN 0.821 nan 8.230 nan 0.000 0.443 178 H N 1.140 120.255 119.070 0.074 0.000 2.856 178 H HA 0.366 4.922 4.556 0.000 0.000 0.355 178 H C -0.908 174.430 175.328 0.017 0.000 1.079 178 H CA -0.594 55.502 56.048 0.080 0.000 1.240 178 H CB 1.072 30.992 29.762 0.264 0.000 1.701 178 H HN 0.414 nan 8.280 nan 0.000 0.527 179 H N 3.212 122.034 119.070 -0.414 0.000 2.742 179 H HA 0.558 5.114 4.556 0.000 0.000 0.302 179 H C -0.079 174.944 175.328 -0.507 0.000 1.069 179 H CA 0.415 56.273 56.048 -0.317 0.000 1.446 179 H CB 0.764 30.427 29.762 -0.165 0.000 1.462 179 H HN 0.710 nan 8.280 nan 0.000 0.499 202 L N 1.180 122.388 121.223 -0.024 0.000 2.611 202 L HA 0.455 4.795 4.340 0.000 0.000 0.229 202 L C 1.849 178.749 176.870 0.050 0.000 1.137 202 L CA 1.698 56.529 54.840 -0.015 0.000 0.901 202 L CB 0.730 42.727 42.059 -0.103 0.000 1.098 202 L HN 0.531 nan 8.230 nan 0.000 0.456 203 V N -1.266 118.664 119.914 0.025 0.000 3.263 203 V HA 0.015 4.135 4.120 0.000 0.000 0.248 203 V C 1.354 177.456 176.094 0.013 0.000 1.145 203 V CA 0.780 63.092 62.300 0.020 0.000 1.107 203 V CB 0.198 32.022 31.823 0.003 0.000 0.797 203 V HN 0.325 nan 8.190 nan 0.000 0.467 204 D N 0.319 120.725 120.400 0.011 0.000 2.363 204 D HA -0.020 4.620 4.640 0.000 0.000 0.220 204 D C 1.398 177.707 176.300 0.015 0.000 0.994 204 D CA 0.937 54.940 54.000 0.006 0.000 0.890 204 D CB -0.185 40.616 40.800 0.002 0.000 0.906 204 D HN 0.641 nan 8.370 nan 0.000 0.530 205 N N -0.388 118.329 118.700 0.029 0.000 2.227 205 N HA 0.071 4.811 4.740 0.000 0.000 0.196 205 N C -0.133 175.417 175.510 0.067 0.000 1.142 205 N CA -0.222 52.851 53.050 0.038 0.000 0.887 205 N CB 1.432 39.937 38.487 0.029 0.000 1.022 205 N HN -0.040 nan 8.380 nan 0.000 0.500 206 I N 1.226 121.843 120.570 0.078 0.000 2.359 206 I HA 0.215 4.385 4.170 0.000 0.000 0.294 206 I C 1.192 177.352 176.117 0.071 0.000 0.987 206 I CA -0.100 61.261 61.300 0.102 0.000 1.225 206 I CB 1.654 39.723 38.000 0.115 0.000 1.366 206 I HN -0.001 nan 8.210 nan 0.000 0.466 207 R N 3.301 123.860 120.500 0.098 0.000 2.189 207 R HA 0.001 4.341 4.340 0.000 0.000 0.203 207 R C -0.268 176.105 176.300 0.123 0.000 1.012 207 R CA 0.584 56.733 56.100 0.080 0.000 1.015 207 R CB 0.370 30.723 30.300 0.087 0.000 0.938 207 R HN 0.601 nan 8.270 nan 0.000 0.472 208 W N 2.271 123.552 121.300 -0.032 0.000 2.362 208 W HA 0.279 4.939 4.660 0.000 0.000 0.316 208 W C -0.931 175.540 176.519 -0.080 0.000 1.024 208 W CA -0.480 56.837 57.345 -0.047 0.000 1.270 208 W CB 1.022 30.468 29.460 -0.024 0.000 1.273 208 W HN -0.175 nan 8.180 nan 0.000 0.424 209 Q N 4.248 123.740 119.800 -0.513 0.000 2.375 209 Q HA 0.599 4.939 4.340 0.000 0.000 0.271 209 Q C -0.763 174.714 176.000 -0.871 0.000 1.074 209 Q CA -0.423 55.085 55.803 -0.491 0.000 0.808 209 Q CB 2.318 30.916 28.738 -0.232 0.000 1.327 209 Q HN 0.560 nan 8.270 nan 0.000 0.441 210 S N 1.876 117.185 115.700 -0.650 0.000 2.632 210 S HA 0.802 5.272 4.470 0.000 0.000 0.289 210 S C -1.171 173.403 174.600 -0.044 0.000 1.115 210 S CA -0.577 57.316 58.200 -0.513 0.000 0.889 210 S CB 1.330 64.191 63.200 -0.565 0.000 1.116 210 S HN 0.648 nan 8.310 nan 0.000 0.486 211 Y N -0.843 119.402 120.300 -0.092 0.000 2.677 211 Y HA 0.904 5.454 4.550 0.000 0.000 0.334 211 Y C -1.748 174.251 175.900 0.164 0.000 1.154 211 Y CA -1.596 56.518 58.100 0.022 0.000 1.070 211 Y CB 1.043 39.473 38.460 -0.050 0.000 1.294 211 Y HN 0.759 nan 8.280 nan 0.000 0.475 212 L N 2.338 123.675 121.223 0.190 0.000 2.493 212 L HA 0.739 5.079 4.340 0.000 0.000 0.265 212 L C -1.362 175.613 176.870 0.175 0.000 0.954 212 L CA -0.301 54.608 54.840 0.116 0.000 0.844 212 L CB 2.387 44.500 42.059 0.090 0.000 1.302 212 L HN 0.946 nan 8.230 nan 0.000 0.405 213 S N 1.665 117.447 115.700 0.136 0.000 2.571 213 S HA 0.680 5.150 4.470 0.000 0.000 0.284 213 S C -0.592 174.080 174.600 0.120 0.000 1.128 213 S CA -0.706 57.574 58.200 0.134 0.000 0.970 213 S CB 1.570 64.859 63.200 0.149 0.000 1.039 213 S HN 0.517 nan 8.310 nan 0.000 0.485 214 S N 3.625 119.406 115.700 0.135 0.000 2.531 214 S HA 0.193 4.663 4.470 0.000 0.000 0.279 214 S C 0.369 175.103 174.600 0.223 0.000 1.305 214 S CA -0.481 57.824 58.200 0.175 0.000 1.058 214 S CB 0.163 63.442 63.200 0.131 0.000 0.899 214 S HN 0.828 nan 8.310 nan 0.000 0.493 215 M N 4.768 124.574 119.600 0.343 0.000 2.269 215 M HA 0.052 4.532 4.480 0.000 0.000 0.350 215 M C 0.141 176.584 176.300 0.238 0.000 1.429 215 M CA 0.285 55.814 55.300 0.382 0.000 1.063 215 M CB -0.129 32.739 32.600 0.448 0.000 1.841 215 M HN 0.770 nan 8.290 nan 0.000 0.455 216 T N 1.400 116.069 114.554 0.192 0.000 2.938 216 T HA 0.381 4.731 4.350 0.000 0.000 0.285 216 T C 0.119 174.887 174.700 0.114 0.000 1.028 216 T CA -1.015 61.167 62.100 0.137 0.000 1.005 216 T CB 1.187 70.122 68.868 0.112 0.000 1.157 216 T HN 0.629 nan 8.240 nan 0.000 0.550 217 S N 1.219 116.974 115.700 0.091 0.000 3.007 217 S HA 0.423 4.893 4.470 0.000 0.000 0.312 217 S C 0.884 175.528 174.600 0.072 0.000 1.068 217 S CA 0.063 58.307 58.200 0.073 0.000 1.597 217 S CB -1.537 61.700 63.200 0.060 0.000 1.495 217 S HN 1.068 nan 8.310 nan 0.000 0.612 218 A N 2.944 125.813 122.820 0.082 0.000 3.479 218 A HA 0.104 4.424 4.320 0.000 0.000 0.114 218 A C 1.126 178.780 177.584 0.117 0.000 1.320 218 A CA -0.176 51.914 52.037 0.089 0.000 1.360 218 A CB -0.538 18.519 19.000 0.096 0.000 1.111 218 A HN 0.458 nan 8.150 nan 0.000 0.505 219 E N 1.889 122.183 120.200 0.158 0.000 2.209 219 E HA 0.053 4.403 4.350 0.000 0.000 0.196 219 E C 1.926 178.596 176.600 0.116 0.000 0.993 219 E CA 1.621 58.151 56.400 0.216 0.000 0.819 219 E CB -0.388 29.465 29.700 0.255 0.000 0.745 219 E HN 0.720 nan 8.360 nan 0.000 0.477 220 A N 1.592 124.439 122.820 0.045 0.000 1.835 220 A HA -0.167 4.153 4.320 0.000 0.000 0.215 220 A C 1.473 179.056 177.584 -0.001 0.000 1.199 220 A CA 1.202 53.228 52.037 -0.019 0.000 0.615 220 A CB -0.344 18.669 19.000 0.023 0.000 0.838 220 A HN 0.067 nan 8.150 nan 0.000 0.444 221 E N 0.352 120.566 120.200 0.023 0.000 2.651 221 E HA 0.054 4.404 4.350 0.000 0.000 0.236 221 E C 0.241 176.846 176.600 0.008 0.000 1.422 221 E CA 0.362 56.767 56.400 0.008 0.000 1.534 221 E CB -0.167 29.541 29.700 0.014 0.000 1.381 221 E HN 0.773 nan 8.360 nan 0.000 0.435 222 E N -1.719 118.498 120.200 0.027 0.000 2.661 222 E HA 0.041 4.391 4.350 0.000 0.000 0.202 222 E C 0.484 176.997 176.600 -0.145 0.000 0.911 222 E CA -0.010 56.386 56.400 -0.007 0.000 1.581 222 E CB 0.282 30.070 29.700 0.145 0.000 1.667 222 E HN 0.218 nan 8.360 nan 0.000 0.911 223 W N 0.977 122.144 121.300 -0.223 0.000 3.008 223 W HA 0.420 5.080 4.660 0.000 0.000 0.355 223 W C 0.923 177.259 176.519 -0.306 0.000 1.095 223 W CA 0.587 57.753 57.345 -0.298 0.000 1.738 223 W CB 1.580 30.733 29.460 -0.511 0.000 1.091 223 W HN 0.285 nan 8.180 nan 0.000 0.574 224 G N 0.097 108.852 108.800 -0.076 0.000 2.254 224 G HA2 -0.050 3.910 3.960 0.000 0.000 0.193 224 G HA3 -0.050 3.910 3.960 0.000 0.000 0.193 224 G C -0.077 174.757 174.900 -0.111 0.000 1.233 224 G CA -0.067 44.971 45.100 -0.104 0.000 1.290 224 G HN 0.641 nan 8.290 nan 0.000 0.517 225 V N 0.523 120.356 119.914 -0.135 0.000 3.233 225 V HA 0.145 4.265 4.120 0.000 0.000 0.265 225 V C 0.477 176.552 176.094 -0.032 0.000 1.650 225 V CA 0.884 63.137 62.300 -0.078 0.000 1.577 225 V CB -1.110 30.654 31.823 -0.098 0.000 0.822 225 V HN 1.493 nan 8.190 nan 0.000 0.416 226 D N 2.758 123.159 120.400 0.001 0.000 2.398 226 D HA 0.247 4.887 4.640 0.000 0.000 0.247 226 D C 0.099 176.428 176.300 0.048 0.000 1.227 226 D CA -0.316 53.694 54.000 0.016 0.000 0.980 226 D CB 0.539 41.347 40.800 0.013 0.000 1.106 226 D HN 0.730 nan 8.370 nan 0.000 0.493 227 D N -1.197 119.235 120.400 0.053 0.000 2.278 227 D HA 0.048 4.688 4.640 0.000 0.000 0.240 227 D C 0.845 177.198 176.300 0.088 0.000 1.347 227 D CA 1.285 55.331 54.000 0.077 0.000 0.945 227 D CB 0.044 40.882 40.800 0.063 0.000 1.175 227 D HN 0.789 nan 8.370 nan 0.000 0.519 228 D N -1.942 118.520 120.400 0.104 0.000 2.921 228 D HA -0.274 4.366 4.640 0.000 0.000 0.202 228 D C 0.546 176.942 176.300 0.159 0.000 1.082 228 D CA 1.469 55.537 54.000 0.113 0.000 1.014 228 D CB -0.691 40.154 40.800 0.076 0.000 1.120 228 D HN 0.279 nan 8.370 nan 0.000 0.416 229 Q N -1.136 118.770 119.800 0.176 0.000 2.179 229 Q HA 0.188 4.528 4.340 0.000 0.000 0.244 229 Q C 1.948 178.185 176.000 0.395 0.000 0.808 229 Q CA 0.579 56.511 55.803 0.215 0.000 0.955 229 Q CB 0.247 29.043 28.738 0.096 0.000 1.141 229 Q HN 0.744 nan 8.270 nan 0.000 0.485 230 R N 1.278 121.975 120.500 0.328 0.000 2.189 230 R HA -0.054 4.286 4.340 0.000 0.000 0.223 230 R C 1.823 178.356 176.300 0.388 0.000 1.092 230 R CA 1.174 57.501 56.100 0.379 0.000 0.989 230 R CB -0.520 29.915 30.300 0.224 0.000 0.876 230 R HN 0.078 nan 8.270 nan 0.000 0.457 231 R N -0.076 120.611 120.500 0.312 0.000 2.285 231 R HA -0.023 4.317 4.340 0.000 0.000 0.213 231 R C 0.576 176.911 176.300 0.057 0.000 1.068 231 R CA 0.970 57.167 56.100 0.162 0.000 1.004 231 R CB -0.308 30.032 30.300 0.066 0.000 0.873 231 R HN 0.194 nan 8.270 nan 0.000 0.467 232 F N 0.003 119.943 119.950 -0.016 0.000 2.765 232 F HA 0.330 4.857 4.527 0.000 0.000 0.302 232 F C -0.024 175.474 175.800 -0.504 0.000 1.111 232 F CA -0.213 57.623 58.000 -0.272 0.000 1.359 232 F CB 0.281 39.020 39.000 -0.436 0.000 1.097 232 F HN -0.151 nan 8.300 nan 0.000 0.577 233 F N -0.571 119.561 119.950 0.302 0.000 2.546 233 F HA 0.639 5.166 4.527 0.000 0.000 0.320 233 F C -0.223 175.798 175.800 0.368 0.000 1.076 233 F CA -1.706 56.494 58.000 0.333 0.000 0.928 233 F CB 1.862 41.015 39.000 0.254 0.000 1.189 233 F HN -0.379 nan 8.300 nan 0.000 0.465 234 V N 0.012 120.291 119.914 0.608 0.000 2.969 234 V HA 0.684 4.804 4.120 0.000 0.000 0.304 234 V C -1.264 174.841 176.094 0.019 0.000 1.192 234 V CA -1.329 61.161 62.300 0.317 0.000 0.962 234 V CB 1.930 33.874 31.823 0.201 0.000 1.045 234 V HN 0.845 nan 8.190 nan 0.000 0.428 235 R N 3.275 123.505 120.500 -0.450 0.000 2.393 235 R HA 0.665 5.005 4.340 0.000 0.000 0.310 235 R C -0.677 175.360 176.300 -0.439 0.000 0.968 235 R CA -0.507 55.050 56.100 -0.904 0.000 0.867 235 R CB 1.747 31.125 30.300 -1.536 0.000 1.124 235 R HN 0.692 nan 8.270 nan 0.000 0.450 236 F N 2.414 121.974 119.950 -0.650 0.000 2.318 236 F HA 0.573 5.100 4.527 0.000 0.000 0.179 236 F C 0.690 175.990 175.800 -0.833 0.000 0.680 236 F CA 0.543 58.210 58.000 -0.556 0.000 1.053 236 F CB -0.135 38.685 39.000 -0.301 0.000 2.274 236 F HN 0.879 nan 8.300 nan 0.000 0.708 237 G N 0.417 108.507 108.800 -1.183 0.000 2.788 237 G HA2 0.020 3.980 3.960 0.000 0.000 0.686 237 G HA3 0.020 3.980 3.960 0.000 0.000 0.686 237 G C -1.852 172.469 174.900 -0.965 0.000 1.147 237 G CA -0.560 43.999 45.100 -0.901 0.000 0.755 237 G HN 0.679 nan 8.290 nan 0.000 0.634 238 V N 2.552 122.169 119.914 -0.494 0.000 2.339 238 V HA 0.408 4.528 4.120 0.000 0.000 0.261 238 V C 1.610 177.579 176.094 -0.207 0.000 1.058 238 V CA 0.899 62.901 62.300 -0.497 0.000 0.897 238 V CB 0.892 32.434 31.823 -0.469 0.000 1.052 238 V HN 1.189 nan 8.190 nan 0.000 0.480 239 S N 4.101 119.745 115.700 -0.092 0.000 2.453 239 S HA 0.033 4.503 4.470 0.000 0.000 0.231 239 S C 0.697 175.186 174.600 -0.186 0.000 1.005 239 S CA 0.872 59.025 58.200 -0.079 0.000 0.949 239 S CB -0.073 63.072 63.200 -0.091 0.000 0.774 239 S HN 0.759 nan 8.310 nan 0.000 0.510 240 K N -0.576 119.645 120.400 -0.298 0.000 2.557 240 K HA 0.599 4.919 4.320 0.000 0.000 0.257 240 K C -1.562 174.852 176.600 -0.309 0.000 0.933 240 K CA -0.296 55.842 56.287 -0.248 0.000 0.820 240 K CB 1.573 33.962 32.500 -0.185 0.000 1.330 240 K HN 0.131 nan 8.250 nan 0.000 0.432 241 A N 2.196 124.910 122.820 -0.175 0.000 2.536 241 A HA 0.517 4.837 4.320 0.000 0.000 0.293 241 A C -1.184 176.320 177.584 -0.132 0.000 1.119 241 A CA -0.662 51.325 52.037 -0.084 0.000 0.654 241 A CB 1.373 20.361 19.000 -0.020 0.000 1.291 241 A HN 0.775 nan 8.150 nan 0.000 0.439 242 N N -1.610 116.945 118.700 -0.241 0.000 2.082 242 N HA 0.238 4.978 4.740 0.000 0.000 0.228 242 N C -1.567 173.504 175.510 -0.731 0.000 1.341 242 N CA 0.604 53.323 53.050 -0.551 0.000 0.873 242 N CB 0.999 38.995 38.487 -0.818 0.000 1.137 242 N HN 0.563 nan 8.380 nan 0.000 0.505 243 Y N -0.058 120.335 120.300 0.154 0.000 2.625 243 Y HA 0.580 5.130 4.550 0.000 0.000 0.338 243 Y C 0.731 176.744 175.900 0.188 0.000 1.123 243 Y CA -0.806 57.409 58.100 0.192 0.000 1.046 243 Y CB 1.227 39.845 38.460 0.265 0.000 1.299 243 Y HN 0.044 nan 8.280 nan 0.000 0.464 244 G N 0.273 109.271 108.800 0.330 0.000 2.746 244 G HA2 0.327 4.287 3.960 0.000 0.000 0.685 244 G HA3 0.327 4.287 3.960 0.000 0.000 0.685 244 G C -0.761 174.164 174.900 0.043 0.000 1.350 244 G CA -0.673 44.484 45.100 0.095 0.000 0.837 244 G HN 1.293 nan 8.290 nan 0.000 0.564 245 A N 1.365 124.180 122.820 -0.008 0.000 2.454 245 A HA 0.675 4.995 4.320 0.000 0.000 0.260 245 A C -1.103 176.496 177.584 0.026 0.000 1.106 245 A CA -0.286 51.758 52.037 0.012 0.000 0.780 245 A CB -0.335 18.667 19.000 0.003 0.000 1.044 245 A HN 0.784 nan 8.150 nan 0.000 0.498 246 P HA -0.033 nan 4.420 nan 0.000 0.263 246 P C -0.747 176.592 177.300 0.065 0.000 1.162 246 P CA 0.708 63.829 63.100 0.034 0.000 0.758 246 P CB 0.064 31.768 31.700 0.006 0.000 0.773 247 F N 2.986 122.882 119.950 -0.091 0.000 2.404 247 F HA 0.554 5.081 4.527 0.000 0.000 0.354 247 F C 0.088 175.808 175.800 -0.134 0.000 1.122 247 F CA -0.796 57.137 58.000 -0.111 0.000 1.080 247 F CB 0.781 39.694 39.000 -0.144 0.000 1.131 247 F HN 0.329 nan 8.300 nan 0.000 0.471 248 A N 4.707 127.207 122.820 -0.533 0.000 2.363 248 A HA 0.275 4.595 4.320 0.000 0.000 0.270 248 A C -0.397 176.916 177.584 -0.452 0.000 1.121 248 A CA -0.688 51.119 52.037 -0.383 0.000 0.800 248 A CB -0.041 18.776 19.000 -0.304 0.000 1.052 248 A HN 0.719 nan 8.150 nan 0.000 0.493 249 D N 1.547 121.789 120.400 -0.264 0.000 2.533 249 D HA 0.158 4.798 4.640 0.000 0.000 0.236 249 D C 0.543 176.596 176.300 -0.413 0.000 1.137 249 D CA 1.100 54.909 54.000 -0.319 0.000 0.867 249 D CB 0.367 41.013 40.800 -0.258 0.000 1.170 249 D HN 0.473 nan 8.370 nan 0.000 0.474 250 R N 1.450 121.654 120.500 -0.492 0.000 2.828 250 R HA 0.571 4.911 4.340 0.000 0.000 0.264 250 R C -0.659 175.181 176.300 -0.766 0.000 1.022 250 R CA -0.883 54.898 56.100 -0.531 0.000 1.021 250 R CB 1.445 31.441 30.300 -0.507 0.000 1.163 250 R HN 0.404 nan 8.270 nan 0.000 0.494 251 W N 0.878 121.896 121.300 -0.471 0.000 2.666 251 W HA 0.479 5.139 4.660 0.000 0.000 0.334 251 W C -0.785 175.594 176.519 -0.233 0.000 1.051 251 W CA -0.266 56.886 57.345 -0.323 0.000 1.224 251 W CB 1.269 30.580 29.460 -0.248 0.000 1.405 251 W HN 0.332 nan 8.180 nan 0.000 0.513 252 F N 2.008 122.205 119.950 0.412 0.000 2.576 252 F HA 0.520 5.047 4.527 0.000 0.000 0.313 252 F C 0.231 176.225 175.800 0.324 0.000 1.078 252 F CA -1.459 56.700 58.000 0.264 0.000 0.921 252 F CB 2.013 41.066 39.000 0.087 0.000 1.232 252 F HN 0.016 nan 8.300 nan 0.000 0.459 253 R N 2.291 123.039 120.500 0.413 0.000 2.393 253 R HA 0.387 4.727 4.340 0.000 0.000 0.310 253 R C -0.583 175.795 176.300 0.130 0.000 0.968 253 R CA -0.860 55.315 56.100 0.126 0.000 0.867 253 R CB 1.427 31.869 30.300 0.237 0.000 1.124 253 R HN 0.704 nan 8.270 nan 0.000 0.450 254 R N 3.605 124.131 120.500 0.044 0.000 2.248 254 R HA 0.121 4.461 4.340 0.000 0.000 0.337 254 R C -0.289 176.154 176.300 0.238 0.000 1.085 254 R CA 0.004 56.135 56.100 0.052 0.000 0.934 254 R CB 0.180 30.430 30.300 -0.084 0.000 1.034 254 R HN 0.696 nan 8.270 nan 0.000 0.465 255 H N 1.143 120.227 119.070 0.022 0.000 2.417 255 H HA 0.100 4.656 4.556 0.000 0.000 0.325 255 H C -0.197 175.170 175.328 0.065 0.000 1.549 255 H CA -1.132 54.968 56.048 0.087 0.000 1.476 255 H CB 0.737 30.576 29.762 0.127 0.000 1.732 255 H HN 0.516 nan 8.280 nan 0.000 0.695 256 D N -0.064 120.481 120.400 0.241 0.000 2.455 256 D HA 0.030 4.670 4.640 0.000 0.000 0.241 256 D C 1.199 177.571 176.300 0.119 0.000 1.138 256 D CA 1.265 55.355 54.000 0.150 0.000 0.877 256 D CB 0.919 41.804 40.800 0.141 0.000 1.187 256 D HN 0.895 nan 8.370 nan 0.000 0.451 257 G N 1.616 110.462 108.800 0.077 0.000 2.184 257 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 257 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 257 G C 1.073 175.983 174.900 0.017 0.000 0.975 257 G CA 0.451 45.591 45.100 0.067 0.000 0.642 257 G HN 1.249 nan 8.290 nan 0.000 0.536 258 G N -2.177 106.618 108.800 -0.008 0.000 2.241 258 G HA2 -0.069 3.891 3.960 0.000 0.000 0.244 258 G HA3 -0.069 3.891 3.960 0.000 0.000 0.244 258 G C 0.777 175.617 174.900 -0.100 0.000 0.998 258 G CA 0.563 45.630 45.100 -0.055 0.000 0.621 258 G HN 1.751 nan 8.290 nan 0.000 0.519 259 V N 2.330 122.174 119.914 -0.117 0.000 2.678 259 V HA 0.105 4.225 4.120 0.000 0.000 0.304 259 V C 1.276 177.163 176.094 -0.344 0.000 1.086 259 V CA 0.919 63.058 62.300 -0.269 0.000 1.246 259 V CB 0.514 32.092 31.823 -0.408 0.000 0.861 259 V HN 0.410 nan 8.190 nan 0.000 0.491 260 L N 6.521 127.488 121.223 -0.427 0.000 2.312 260 L HA 0.593 4.933 4.340 0.000 0.000 0.281 260 L C 0.248 176.755 176.870 -0.604 0.000 1.070 260 L CA -0.400 54.134 54.840 -0.511 0.000 0.805 260 L CB 1.177 42.843 42.059 -0.656 0.000 1.174 260 L HN 0.564 nan 8.230 nan 0.000 0.434 261 K N 2.806 122.908 120.400 -0.497 0.000 2.508 261 K HA 0.385 4.705 4.320 0.000 0.000 0.260 261 K C -2.115 174.561 176.600 0.126 0.000 0.949 261 K CA -1.839 54.275 56.287 -0.288 0.000 0.834 261 K CB 2.356 34.604 32.500 -0.419 0.000 1.365 261 K HN 0.039 nan 8.250 nan 0.000 0.437 262 P HA -0.273 nan 4.420 nan 0.000 0.206 262 P C -0.187 177.364 177.300 0.418 0.000 1.142 262 P CA 2.120 65.499 63.100 0.465 0.000 0.946 262 P CB 0.063 31.935 31.700 0.286 0.000 0.777 263 A N 0.000 123.012 122.820 0.320 0.000 2.254 263 A HA 0.000 4.320 4.320 0.000 0.000 0.244 263 A CA 0.000 52.236 52.037 0.332 0.000 0.836 263 A CB 0.000 19.246 19.000 0.411 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486