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 2a1f_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQPIYKRILL KLSGEALQGE DGLGIDPAIL DRMAVEIKEL VEMGVEVSVV DATA SEQUENCE LGGGNLFRGA KLAKAGMNRV VGDHMGMLAT VMNGLAMRDS LFRADVNAKL DATA SEQUENCE MSAFQLNGIC DTYNWSEAIK MLREKRVVIF SAGTGNPFFT TDSTACLRGI DATA SEQUENCE EIEADVVLKA TKVDGVYDCX XXXXXXAKLY KNLSYAEVID KELKVMDLSA DATA SEQUENCE FTLARDHGMP IRVFNMGKPG ALRQVVTGTE EGTTICEGHH HHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.584 174.600 -0.027 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 2 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 3 Q N 2.180 121.961 119.800 -0.033 0.000 2.256 3 Q HA 0.524 4.864 4.340 0.000 0.000 0.232 3 Q C -2.499 173.471 176.000 -0.050 0.000 0.965 3 Q CA -2.038 53.745 55.803 -0.033 0.000 0.908 3 Q CB 0.773 29.492 28.738 -0.031 0.000 1.209 3 Q HN 0.531 nan 8.270 nan 0.000 0.489 4 P HA 0.092 nan 4.420 nan 0.000 0.276 4 P C 0.358 177.589 177.300 -0.115 0.000 1.230 4 P CA 0.196 63.261 63.100 -0.059 0.000 0.776 4 P CB 0.294 31.990 31.700 -0.007 0.000 0.888 5 I N -0.646 119.772 120.570 -0.253 0.000 3.793 5 I HA 0.208 4.378 4.170 0.000 0.000 0.315 5 I C -0.189 175.657 176.117 -0.451 0.000 1.275 5 I CA -0.131 60.941 61.300 -0.380 0.000 1.214 5 I CB -0.464 37.226 38.000 -0.518 0.000 1.018 5 I HN 0.081 nan 8.210 nan 0.000 0.439 6 Y N 0.956 121.253 120.300 -0.005 0.000 2.429 6 Y HA 0.478 5.028 4.550 0.000 0.000 0.342 6 Y C 0.997 176.900 175.900 0.005 0.000 1.004 6 Y CA -1.069 57.032 58.100 0.003 0.000 1.075 6 Y CB 1.818 40.277 38.460 -0.000 0.000 1.214 6 Y HN -0.234 nan 8.280 nan 0.000 0.455 7 K N 1.199 121.707 120.400 0.181 0.000 2.166 7 K HA 0.100 4.421 4.320 0.000 0.000 0.201 7 K C 0.403 177.061 176.600 0.097 0.000 1.052 7 K CA 0.669 57.020 56.287 0.106 0.000 0.969 7 K CB 0.516 33.063 32.500 0.078 0.000 0.761 7 K HN 0.530 nan 8.250 nan 0.000 0.459 8 R N 1.319 121.879 120.500 0.100 0.000 2.538 8 R HA 0.324 4.664 4.340 0.000 0.000 0.292 8 R C -1.299 175.013 176.300 0.020 0.000 1.008 8 R CA -0.406 55.731 56.100 0.063 0.000 0.896 8 R CB 1.106 31.444 30.300 0.063 0.000 1.187 8 R HN 0.086 nan 8.270 nan 0.000 0.440 9 I N 1.181 121.751 120.570 -0.000 0.000 2.846 9 I HA 0.591 4.761 4.170 0.000 0.000 0.307 9 I C -1.570 174.546 176.117 -0.002 0.000 1.053 9 I CA -1.291 59.970 61.300 -0.065 0.000 1.050 9 I CB 2.263 40.205 38.000 -0.097 0.000 1.239 9 I HN 0.569 nan 8.210 nan 0.000 0.439 10 L N 5.020 126.241 121.223 -0.003 0.000 2.342 10 L HA 0.520 4.860 4.340 0.000 0.000 0.276 10 L C -1.325 175.577 176.870 0.052 0.000 0.997 10 L CA -0.811 54.065 54.840 0.060 0.000 0.838 10 L CB 1.528 43.646 42.059 0.098 0.000 1.224 10 L HN 0.701 nan 8.230 nan 0.000 0.416 11 L N 5.787 127.051 121.223 0.068 0.000 2.260 11 L HA 0.394 4.734 4.340 0.000 0.000 0.289 11 L C -0.342 176.591 176.870 0.104 0.000 1.057 11 L CA 0.219 55.119 54.840 0.100 0.000 0.811 11 L CB 0.559 42.679 42.059 0.103 0.000 1.184 11 L HN 0.501 nan 8.230 nan 0.000 0.429 12 K N 6.582 127.050 120.400 0.113 0.000 2.234 12 K HA 0.414 4.735 4.320 0.000 0.000 0.277 12 K C -1.563 175.081 176.600 0.073 0.000 1.038 12 K CA -0.412 55.928 56.287 0.090 0.000 0.888 12 K CB 0.553 33.102 32.500 0.082 0.000 1.091 12 K HN 0.712 nan 8.250 nan 0.000 0.467 13 L N 3.064 124.321 121.223 0.056 0.000 2.346 13 L HA 0.269 4.609 4.340 0.000 0.000 0.276 13 L C 0.431 177.318 176.870 0.028 0.000 1.006 13 L CA -0.822 54.036 54.840 0.031 0.000 0.817 13 L CB 1.957 44.037 42.059 0.035 0.000 1.272 13 L HN 0.703 nan 8.230 nan 0.000 0.421 14 S N 1.085 116.793 115.700 0.013 0.000 2.579 14 S HA 0.142 4.613 4.470 0.000 0.000 0.275 14 S C 1.302 175.915 174.600 0.021 0.000 1.345 14 S CA -0.090 58.121 58.200 0.018 0.000 1.031 14 S CB 1.458 64.662 63.200 0.007 0.000 0.892 14 S HN 0.811 nan 8.310 nan 0.000 0.529 15 G N 1.161 109.980 108.800 0.030 0.000 2.450 15 G HA2 -0.167 3.793 3.960 0.000 0.000 0.220 15 G HA3 -0.167 3.793 3.960 0.000 0.000 0.220 15 G C 1.011 175.926 174.900 0.024 0.000 1.130 15 G CA 0.732 45.852 45.100 0.034 0.000 0.760 15 G HN 0.808 nan 8.290 nan 0.000 0.557 16 E N 0.511 120.720 120.200 0.015 0.000 2.409 16 E HA 0.137 4.487 4.350 0.000 0.000 0.198 16 E C 2.578 179.179 176.600 0.002 0.000 1.024 16 E CA 0.699 57.103 56.400 0.007 0.000 0.861 16 E CB -0.188 29.512 29.700 -0.000 0.000 0.788 16 E HN 0.414 nan 8.360 nan 0.000 0.521 17 A N 0.198 123.019 122.820 0.001 0.000 2.121 17 A HA -0.061 4.259 4.320 0.000 0.000 0.218 17 A C 1.805 179.394 177.584 0.008 0.000 1.154 17 A CA 0.743 52.779 52.037 -0.003 0.000 0.679 17 A CB -0.238 18.757 19.000 -0.008 0.000 0.795 17 A HN 0.228 nan 8.150 nan 0.000 0.458 18 L N -1.128 120.104 121.223 0.015 0.000 2.529 18 L HA 0.102 4.442 4.340 0.000 0.000 0.223 18 L C 1.174 178.054 176.870 0.018 0.000 1.113 18 L CA -0.093 54.759 54.840 0.019 0.000 0.861 18 L CB -0.217 41.857 42.059 0.025 0.000 1.012 18 L HN 0.407 nan 8.230 nan 0.000 0.461 19 Q N 0.696 120.505 119.800 0.015 0.000 2.327 19 Q HA 0.310 4.650 4.340 0.000 0.000 0.254 19 Q C 0.414 176.421 176.000 0.011 0.000 0.952 19 Q CA -0.160 55.651 55.803 0.013 0.000 0.884 19 Q CB 1.471 30.215 28.738 0.010 0.000 1.224 19 Q HN 0.233 nan 8.270 nan 0.000 0.422 20 G N 1.208 110.015 108.800 0.011 0.000 2.562 20 G HA2 0.051 4.011 3.960 0.000 0.000 0.275 20 G HA3 0.051 4.011 3.960 0.000 0.000 0.275 20 G C 0.429 175.333 174.900 0.007 0.000 1.196 20 G CA -0.172 44.934 45.100 0.010 0.000 0.908 20 G HN 0.887 nan 8.290 nan 0.000 0.524 21 E N -0.225 119.978 120.200 0.006 0.000 2.160 21 E HA -0.169 4.181 4.350 0.000 0.000 0.195 21 E C 1.256 177.858 176.600 0.003 0.000 0.991 21 E CA 1.834 58.236 56.400 0.003 0.000 0.810 21 E CB -0.296 29.405 29.700 0.003 0.000 0.742 21 E HN 0.519 nan 8.360 nan 0.000 0.466 22 D N 0.444 120.847 120.400 0.005 0.000 2.280 22 D HA -0.062 4.578 4.640 0.000 0.000 0.206 22 D C 1.380 177.683 176.300 0.004 0.000 0.988 22 D CA 1.878 55.881 54.000 0.005 0.000 0.886 22 D CB -0.299 40.505 40.800 0.007 0.000 0.914 22 D HN 0.498 nan 8.370 nan 0.000 0.473 23 G N -1.016 107.786 108.800 0.004 0.000 2.163 23 G HA2 -0.192 3.769 3.960 0.000 0.000 0.213 23 G HA3 -0.192 3.769 3.960 0.000 0.000 0.213 23 G C -0.104 174.798 174.900 0.004 0.000 0.991 23 G CA 0.030 45.131 45.100 0.002 0.000 0.653 23 G HN 0.327 nan 8.290 nan 0.000 0.518 24 L N -1.408 119.821 121.223 0.009 0.000 2.491 24 L HA 0.763 5.103 4.340 0.000 0.000 0.254 24 L C 1.253 178.135 176.870 0.019 0.000 1.048 24 L CA 0.707 55.555 54.840 0.014 0.000 0.855 24 L CB 1.592 43.660 42.059 0.015 0.000 1.466 24 L HN 1.698 nan 8.230 nan 0.000 0.409 25 G N 1.058 109.874 108.800 0.026 0.000 2.550 25 G HA2 -0.265 3.696 3.960 0.000 0.000 0.277 25 G HA3 -0.265 3.696 3.960 0.000 0.000 0.277 25 G C -0.595 174.322 174.900 0.028 0.000 1.190 25 G CA 0.237 45.355 45.100 0.030 0.000 0.971 25 G HN 0.701 nan 8.290 nan 0.000 0.559 26 I N 1.241 121.826 120.570 0.026 0.000 2.447 26 I HA 0.317 4.487 4.170 0.000 0.000 0.287 26 I C -0.792 175.338 176.117 0.022 0.000 1.023 26 I CA -0.498 60.817 61.300 0.025 0.000 1.083 26 I CB 2.013 40.030 38.000 0.028 0.000 1.245 26 I HN 0.531 nan 8.210 nan 0.000 0.434 27 D N 8.597 129.010 120.400 0.021 0.000 2.347 27 D HA 0.232 4.872 4.640 0.000 0.000 0.235 27 D C -1.884 174.428 176.300 0.020 0.000 1.149 27 D CA -1.750 52.261 54.000 0.019 0.000 0.850 27 D CB 2.161 42.971 40.800 0.016 0.000 1.061 27 D HN 0.195 nan 8.370 nan 0.000 0.487 28 P HA -0.070 nan 4.420 nan 0.000 0.220 28 P C 0.939 178.252 177.300 0.022 0.000 1.148 28 P CA 0.739 63.852 63.100 0.023 0.000 0.803 28 P CB 0.292 32.005 31.700 0.022 0.000 0.782 29 A N -0.498 122.333 122.820 0.019 0.000 1.897 29 A HA -0.124 4.196 4.320 0.000 0.000 0.215 29 A C 2.193 179.789 177.584 0.020 0.000 1.181 29 A CA 1.192 53.239 52.037 0.018 0.000 0.620 29 A CB -1.469 17.540 19.000 0.016 0.000 0.821 29 A HN 0.100 nan 8.150 nan 0.000 0.443 30 I N -0.785 119.797 120.570 0.020 0.000 2.226 30 I HA -0.219 3.951 4.170 0.000 0.000 0.245 30 I C 2.427 178.559 176.117 0.025 0.000 1.100 30 I CA 1.117 62.430 61.300 0.021 0.000 1.374 30 I CB -0.261 37.750 38.000 0.019 0.000 1.057 30 I HN 0.369 nan 8.210 nan 0.000 0.413 31 L N 0.896 122.134 121.223 0.025 0.000 2.046 31 L HA -0.227 4.113 4.340 0.000 0.000 0.208 31 L C 1.864 178.751 176.870 0.028 0.000 1.077 31 L CA 2.050 56.907 54.840 0.028 0.000 0.747 31 L CB -0.753 41.324 42.059 0.029 0.000 0.896 31 L HN 0.158 nan 8.230 nan 0.000 0.432 32 D N -0.967 119.448 120.400 0.026 0.000 2.178 32 D HA -0.148 4.492 4.640 0.000 0.000 0.202 32 D C 2.251 178.564 176.300 0.022 0.000 0.974 32 D CA 0.579 54.593 54.000 0.024 0.000 0.841 32 D CB -0.217 40.596 40.800 0.021 0.000 0.953 32 D HN 0.232 nan 8.370 nan 0.000 0.478 33 R N 0.265 120.779 120.500 0.024 0.000 2.073 33 R HA -0.062 4.278 4.340 0.000 0.000 0.234 33 R C 2.132 178.451 176.300 0.032 0.000 1.134 33 R CA 0.888 57.003 56.100 0.026 0.000 0.952 33 R CB -0.407 29.909 30.300 0.027 0.000 0.850 33 R HN 0.225 nan 8.270 nan 0.000 0.433 34 M N -0.243 119.378 119.600 0.035 0.000 2.159 34 M HA -0.147 4.334 4.480 0.000 0.000 0.263 34 M C 2.323 178.645 176.300 0.036 0.000 1.063 34 M CA 1.939 57.264 55.300 0.042 0.000 1.110 34 M CB -0.184 32.441 32.600 0.042 0.000 1.374 34 M HN 0.242 nan 8.290 nan 0.000 0.411 35 A N -0.713 122.124 122.820 0.029 0.000 1.933 35 A HA -0.100 4.220 4.320 0.000 0.000 0.218 35 A C 2.159 179.753 177.584 0.017 0.000 1.175 35 A CA 1.524 53.574 52.037 0.023 0.000 0.628 35 A CB -0.892 18.121 19.000 0.021 0.000 0.814 35 A HN 0.312 nan 8.150 nan 0.000 0.444 36 V N -0.084 119.840 119.914 0.017 0.000 2.358 36 V HA -0.243 3.877 4.120 0.000 0.000 0.246 36 V C 2.405 178.510 176.094 0.018 0.000 1.047 36 V CA 2.184 64.491 62.300 0.013 0.000 1.035 36 V CB -0.767 31.064 31.823 0.012 0.000 0.658 36 V HN 0.623 nan 8.190 nan 0.000 0.452 37 E N -0.110 120.107 120.200 0.029 0.000 2.085 37 E HA -0.217 4.133 4.350 0.000 0.000 0.194 37 E C 2.177 178.796 176.600 0.033 0.000 0.994 37 E CA 1.612 58.034 56.400 0.036 0.000 0.801 37 E CB -0.205 29.529 29.700 0.056 0.000 0.743 37 E HN 0.560 nan 8.360 nan 0.000 0.453 38 I N 1.060 121.649 120.570 0.032 0.000 2.226 38 I HA -0.286 3.884 4.170 0.000 0.000 0.245 38 I C 2.589 178.715 176.117 0.015 0.000 1.100 38 I CA 1.101 62.416 61.300 0.026 0.000 1.374 38 I CB -0.200 37.814 38.000 0.024 0.000 1.057 38 I HN 0.022 nan 8.210 nan 0.000 0.413 39 K N 1.388 121.794 120.400 0.011 0.000 2.103 39 K HA -0.248 4.072 4.320 0.000 0.000 0.207 39 K C 2.018 178.620 176.600 0.004 0.000 1.048 39 K CA 1.960 58.249 56.287 0.003 0.000 0.930 39 K CB -0.090 32.407 32.500 -0.004 0.000 0.716 39 K HN 0.523 nan 8.250 nan 0.000 0.444 40 E N 0.626 120.831 120.200 0.008 0.000 2.274 40 E HA -0.171 4.179 4.350 0.000 0.000 0.194 40 E C 1.927 178.532 176.600 0.009 0.000 0.996 40 E CA 0.697 57.102 56.400 0.007 0.000 0.840 40 E CB -0.226 29.479 29.700 0.009 0.000 0.772 40 E HN 0.340 nan 8.360 nan 0.000 0.491 41 L N 0.958 122.189 121.223 0.013 0.000 2.072 41 L HA -0.104 4.236 4.340 0.000 0.000 0.205 41 L C 2.590 179.469 176.870 0.015 0.000 1.079 41 L CA 0.663 55.513 54.840 0.017 0.000 0.752 41 L CB -0.479 41.594 42.059 0.022 0.000 0.906 41 L HN 0.058 nan 8.230 nan 0.000 0.436 42 V N 1.014 120.934 119.914 0.011 0.000 2.295 42 V HA -0.263 3.857 4.120 0.000 0.000 0.246 42 V C 2.477 178.574 176.094 0.005 0.000 1.049 42 V CA 2.161 64.465 62.300 0.007 0.000 1.024 42 V CB -0.736 31.089 31.823 0.003 0.000 0.648 42 V HN 0.634 nan 8.190 nan 0.000 0.447 43 E N -0.280 119.922 120.200 0.003 0.000 2.478 43 E HA -0.136 4.215 4.350 0.000 0.000 0.198 43 E C 1.855 178.456 176.600 0.002 0.000 1.046 43 E CA 0.828 57.228 56.400 0.000 0.000 0.870 43 E CB -0.268 29.430 29.700 -0.003 0.000 0.818 43 E HN 0.543 nan 8.360 nan 0.000 0.527 44 M N 0.270 119.873 119.600 0.005 0.000 2.561 44 M HA 0.129 4.610 4.480 0.000 0.000 0.238 44 M C 1.064 177.369 176.300 0.008 0.000 1.131 44 M CA 0.833 56.136 55.300 0.005 0.000 1.046 44 M CB 0.530 33.133 32.600 0.006 0.000 1.532 44 M HN 0.428 nan 8.290 nan 0.000 0.497 45 G N 0.386 109.192 108.800 0.010 0.000 2.176 45 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 45 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 45 G C 0.079 174.992 174.900 0.022 0.000 0.979 45 G CA -0.092 45.016 45.100 0.013 0.000 0.641 45 G HN 0.310 nan 8.290 nan 0.000 0.530 46 V N 1.199 121.130 119.914 0.028 0.000 2.572 46 V HA 0.320 4.440 4.120 0.000 0.000 0.291 46 V C 0.710 176.823 176.094 0.033 0.000 1.039 46 V CA -0.052 62.274 62.300 0.042 0.000 1.055 46 V CB 1.290 33.145 31.823 0.052 0.000 0.969 46 V HN 0.406 nan 8.190 nan 0.000 0.482 47 E N 3.417 123.640 120.200 0.038 0.000 2.152 47 E HA 0.383 4.733 4.350 0.000 0.000 0.285 47 E C -0.955 175.661 176.600 0.027 0.000 1.043 47 E CA -0.335 56.083 56.400 0.029 0.000 0.839 47 E CB 1.499 31.220 29.700 0.035 0.000 1.069 47 E HN 0.501 nan 8.360 nan 0.000 0.399 48 V N 3.195 123.116 119.914 0.011 0.000 2.417 48 V HA 0.297 4.417 4.120 0.000 0.000 0.291 48 V C 0.049 176.126 176.094 -0.027 0.000 1.024 48 V CA -0.630 61.672 62.300 0.002 0.000 0.861 48 V CB 1.401 33.225 31.823 0.001 0.000 0.985 48 V HN 0.722 nan 8.190 nan 0.000 0.436 49 S N 3.970 119.659 115.700 -0.019 0.000 2.568 49 S HA 0.897 5.367 4.470 0.000 0.000 0.302 49 S C -0.952 173.617 174.600 -0.052 0.000 1.082 49 S CA -0.757 57.385 58.200 -0.097 0.000 1.009 49 S CB 2.133 65.334 63.200 0.002 0.000 1.069 49 S HN 0.430 nan 8.310 nan 0.000 0.500 50 V N 1.771 121.605 119.914 -0.133 0.000 2.638 50 V HA 0.553 4.674 4.120 0.000 0.000 0.306 50 V C -0.838 175.269 176.094 0.021 0.000 1.052 50 V CA -0.702 61.580 62.300 -0.030 0.000 0.885 50 V CB 1.802 33.603 31.823 -0.037 0.000 0.999 50 V HN 0.850 nan 8.190 nan 0.000 0.424 51 V N 6.129 126.104 119.914 0.101 0.000 2.417 51 V HA 0.531 4.651 4.120 0.000 0.000 0.291 51 V C -0.320 175.820 176.094 0.077 0.000 1.024 51 V CA -0.396 61.980 62.300 0.128 0.000 0.861 51 V CB 1.699 33.607 31.823 0.141 0.000 0.985 51 V HN 0.649 nan 8.190 nan 0.000 0.436 52 L N 3.982 125.243 121.223 0.064 0.000 2.334 52 L HA 0.754 5.094 4.340 0.000 0.000 0.276 52 L C 0.900 177.800 176.870 0.050 0.000 1.014 52 L CA -0.322 54.548 54.840 0.050 0.000 0.815 52 L CB 1.922 44.005 42.059 0.041 0.000 1.268 52 L HN 0.746 nan 8.230 nan 0.000 0.428 53 G N 0.461 109.291 108.800 0.049 0.000 2.543 53 G HA2 0.464 4.424 3.960 0.000 0.000 0.290 53 G HA3 0.464 4.424 3.960 0.000 0.000 0.290 53 G C 0.487 175.423 174.900 0.061 0.000 1.310 53 G CA 0.145 45.277 45.100 0.054 0.000 1.025 53 G HN 0.763 nan 8.290 nan 0.000 0.502 54 G N -1.823 107.023 108.800 0.077 0.000 3.829 54 G HA2 0.358 4.318 3.960 0.000 0.000 0.279 54 G HA3 0.358 4.318 3.960 0.000 0.000 0.279 54 G C 1.128 176.093 174.900 0.109 0.000 1.008 54 G CA 1.026 46.185 45.100 0.098 0.000 0.840 54 G HN 0.972 nan 8.290 nan 0.000 0.474 55 G N 1.946 110.790 108.800 0.073 0.000 2.509 55 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 55 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 55 G C 1.565 176.482 174.900 0.029 0.000 1.124 55 G CA 1.121 46.246 45.100 0.041 0.000 0.776 55 G HN 0.501 nan 8.290 nan 0.000 0.547 56 N N 0.658 119.382 118.700 0.040 0.000 2.381 56 N HA -0.023 4.717 4.740 0.000 0.000 0.182 56 N C 1.800 177.341 175.510 0.052 0.000 1.025 56 N CA 0.760 53.831 53.050 0.035 0.000 0.888 56 N CB -0.251 38.256 38.487 0.033 0.000 0.965 56 N HN 0.407 nan 8.380 nan 0.000 0.438 57 L N -2.311 118.964 121.223 0.086 0.000 2.609 57 L HA 0.363 4.703 4.340 0.000 0.000 0.230 57 L C -0.426 176.570 176.870 0.210 0.000 1.064 57 L CA -0.069 54.842 54.840 0.119 0.000 0.873 57 L CB 0.430 42.557 42.059 0.113 0.000 1.139 57 L HN -0.021 nan 8.230 nan 0.000 0.490 58 F N 1.158 121.120 119.950 0.020 0.000 2.653 58 F HA 0.454 4.982 4.527 0.000 0.000 0.327 58 F C -0.854 174.956 175.800 0.016 0.000 1.195 58 F CA -0.762 57.249 58.000 0.019 0.000 0.993 58 F CB 1.047 40.061 39.000 0.024 0.000 1.259 58 F HN -0.256 nan 8.300 nan 0.000 0.478 59 R N 3.559 123.671 120.500 -0.647 0.000 2.310 59 R HA 0.389 4.729 4.340 0.000 0.000 0.324 59 R C 0.762 176.480 176.300 -0.969 0.000 0.955 59 R CA -0.187 55.542 56.100 -0.620 0.000 0.830 59 R CB 1.668 31.799 30.300 -0.282 0.000 1.154 59 R HN 0.935 nan 8.270 nan 0.000 0.458 60 G N 1.407 109.674 108.800 -0.889 0.000 2.920 60 G HA2 -0.065 3.895 3.960 0.000 0.000 0.208 60 G HA3 -0.065 3.895 3.960 0.000 0.000 0.208 60 G C 1.249 176.020 174.900 -0.214 0.000 1.159 60 G CA 0.616 45.368 45.100 -0.579 0.000 0.784 60 G HN 0.622 nan 8.290 nan 0.000 0.535 61 A N 1.719 124.424 122.820 -0.193 0.000 1.859 61 A HA -0.099 4.221 4.320 0.000 0.000 0.217 61 A C 2.291 179.837 177.584 -0.063 0.000 1.198 61 A CA 1.932 53.911 52.037 -0.097 0.000 0.629 61 A CB -0.396 18.551 19.000 -0.088 0.000 0.830 61 A HN 0.360 nan 8.150 nan 0.000 0.446 62 K N -0.575 119.783 120.400 -0.071 0.000 2.032 62 K HA -0.064 4.256 4.320 0.000 0.000 0.209 62 K C 1.951 178.546 176.600 -0.009 0.000 1.048 62 K CA 1.473 57.739 56.287 -0.035 0.000 0.927 62 K CB -0.426 32.055 32.500 -0.032 0.000 0.712 62 K HN 0.455 nan 8.250 nan 0.000 0.441 63 L N 0.592 121.818 121.223 0.005 0.000 2.046 63 L HA -0.197 4.143 4.340 0.000 0.000 0.208 63 L C 2.603 179.497 176.870 0.040 0.000 1.077 63 L CA 1.076 55.944 54.840 0.048 0.000 0.747 63 L CB -0.558 41.574 42.059 0.122 0.000 0.896 63 L HN 0.227 nan 8.230 nan 0.000 0.432 64 A N 0.079 122.916 122.820 0.027 0.000 1.883 64 A HA -0.283 4.037 4.320 0.000 0.000 0.217 64 A C 2.286 179.879 177.584 0.014 0.000 1.186 64 A CA 2.124 54.175 52.037 0.024 0.000 0.624 64 A CB -0.458 18.549 19.000 0.013 0.000 0.822 64 A HN 0.217 nan 8.150 nan 0.000 0.444 65 K N 0.106 120.508 120.400 0.003 0.000 2.280 65 K HA 0.077 4.397 4.320 0.000 0.000 0.202 65 K C 1.647 178.251 176.600 0.006 0.000 1.047 65 K CA 1.298 57.586 56.287 0.001 0.000 0.942 65 K CB -0.453 32.044 32.500 -0.005 0.000 0.739 65 K HN 0.366 nan 8.250 nan 0.000 0.457 66 A N -0.988 121.839 122.820 0.011 0.000 2.208 66 A HA 0.287 4.607 4.320 0.000 0.000 0.209 66 A C 1.368 178.962 177.584 0.015 0.000 1.161 66 A CA 0.850 52.895 52.037 0.013 0.000 0.782 66 A CB -0.285 18.725 19.000 0.017 0.000 0.816 66 A HN 0.457 nan 8.150 nan 0.000 0.477 67 G N -1.693 107.118 108.800 0.018 0.000 2.175 67 G HA2 -0.188 3.773 3.960 0.000 0.000 0.182 67 G HA3 -0.188 3.773 3.960 0.000 0.000 0.182 67 G C 0.231 175.145 174.900 0.023 0.000 1.003 67 G CA 0.024 45.135 45.100 0.018 0.000 0.666 67 G HN 0.612 nan 8.290 nan 0.000 0.506 68 M N 1.516 121.135 119.600 0.032 0.000 2.260 68 M HA 0.219 4.699 4.480 0.000 0.000 0.348 68 M C 0.691 177.011 176.300 0.034 0.000 1.342 68 M CA 0.027 55.349 55.300 0.037 0.000 1.040 68 M CB 0.063 32.700 32.600 0.061 0.000 1.810 68 M HN 0.332 nan 8.290 nan 0.000 0.453 69 N N 2.578 121.291 118.700 0.022 0.000 2.357 69 N HA -0.098 4.642 4.740 0.000 0.000 0.257 69 N C 0.815 176.330 175.510 0.008 0.000 1.250 69 N CA -0.088 52.972 53.050 0.018 0.000 0.862 69 N CB 0.664 39.151 38.487 0.001 0.000 1.066 69 N HN 0.648 nan 8.380 nan 0.000 0.468 70 R N 3.205 123.728 120.500 0.038 0.000 2.148 70 R HA -0.048 4.292 4.340 0.000 0.000 0.227 70 R C 1.171 177.387 176.300 -0.139 0.000 1.103 70 R CA 1.171 57.292 56.100 0.035 0.000 0.983 70 R CB -0.358 30.046 30.300 0.172 0.000 0.874 70 R HN 0.544 nan 8.270 nan 0.000 0.451 71 V N -0.164 119.614 119.914 -0.227 0.000 2.287 71 V HA -0.256 3.864 4.120 0.000 0.000 0.248 71 V C 2.233 177.998 176.094 -0.549 0.000 1.053 71 V CA 1.949 63.945 62.300 -0.507 0.000 1.027 71 V CB -0.428 31.176 31.823 -0.365 0.000 0.646 71 V HN 0.221 nan 8.190 nan 0.000 0.447 72 V N 0.814 120.563 119.914 -0.276 0.000 2.358 72 V HA -0.157 3.963 4.120 0.000 0.000 0.246 72 V C 2.642 178.670 176.094 -0.111 0.000 1.047 72 V CA 2.103 64.306 62.300 -0.161 0.000 1.035 72 V CB -1.426 30.366 31.823 -0.052 0.000 0.658 72 V HN 0.614 nan 8.190 nan 0.000 0.452 73 G N -0.313 108.462 108.800 -0.042 0.000 2.418 73 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 73 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 73 G C 1.230 176.179 174.900 0.082 0.000 1.158 73 G CA 1.053 46.217 45.100 0.106 0.000 0.771 73 G HN 0.496 nan 8.290 nan 0.000 0.545 74 D N -0.164 120.197 120.400 -0.065 0.000 2.178 74 D HA -0.020 4.620 4.640 0.000 0.000 0.202 74 D C 2.063 178.370 176.300 0.011 0.000 0.974 74 D CA 0.678 54.637 54.000 -0.068 0.000 0.841 74 D CB -0.362 40.287 40.800 -0.252 0.000 0.953 74 D HN 0.556 nan 8.370 nan 0.000 0.478 75 H N -0.460 118.577 119.070 -0.056 0.000 2.357 75 H HA 0.014 4.571 4.556 0.000 0.000 0.301 75 H C 2.173 177.456 175.328 -0.074 0.000 1.082 75 H CA 0.654 56.679 56.048 -0.038 0.000 1.342 75 H CB 0.130 29.836 29.762 -0.093 0.000 1.389 75 H HN 0.073 nan 8.280 nan 0.000 0.511 76 M N -0.100 119.455 119.600 -0.076 0.000 2.086 76 M HA -0.119 4.361 4.480 0.000 0.000 0.261 76 M C 2.774 178.926 176.300 -0.246 0.000 1.067 76 M CA 1.588 56.678 55.300 -0.349 0.000 1.116 76 M CB -0.349 31.699 32.600 -0.919 0.000 1.348 76 M HN 0.385 nan 8.290 nan 0.000 0.407 77 G N 0.170 108.939 108.800 -0.052 0.000 2.440 77 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 77 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 77 G C 1.523 176.494 174.900 0.119 0.000 1.154 77 G CA 0.873 46.072 45.100 0.165 0.000 0.767 77 G HN 0.358 nan 8.290 nan 0.000 0.552 78 M N -0.164 119.516 119.600 0.134 0.000 2.117 78 M HA 0.073 4.553 4.480 0.000 0.000 0.262 78 M C 2.549 178.947 176.300 0.163 0.000 1.065 78 M CA 0.985 56.378 55.300 0.154 0.000 1.114 78 M CB -0.341 32.418 32.600 0.264 0.000 1.361 78 M HN 0.153 nan 8.290 nan 0.000 0.408 79 L N -0.292 121.030 121.223 0.166 0.000 2.046 79 L HA -0.169 4.171 4.340 0.000 0.000 0.208 79 L C 2.849 179.762 176.870 0.072 0.000 1.077 79 L CA 1.162 56.076 54.840 0.124 0.000 0.747 79 L CB -0.980 41.104 42.059 0.042 0.000 0.896 79 L HN 0.299 nan 8.230 nan 0.000 0.432 80 A N 0.367 123.219 122.820 0.053 0.000 1.948 80 A HA -0.278 4.043 4.320 0.000 0.000 0.220 80 A C 2.460 180.087 177.584 0.072 0.000 1.177 80 A CA 2.543 54.622 52.037 0.070 0.000 0.636 80 A CB -1.125 17.943 19.000 0.115 0.000 0.815 80 A HN 0.561 nan 8.150 nan 0.000 0.449 81 T N -2.613 111.984 114.554 0.071 0.000 2.867 81 T HA -0.084 4.266 4.350 0.000 0.000 0.268 81 T C 1.641 176.367 174.700 0.044 0.000 1.057 81 T CA 1.482 63.614 62.100 0.054 0.000 1.136 81 T CB -0.732 68.161 68.868 0.042 0.000 0.874 81 T HN 0.120 nan 8.240 nan 0.000 0.466 82 V N 1.571 121.515 119.914 0.049 0.000 2.358 82 V HA -0.104 4.016 4.120 0.000 0.000 0.246 82 V C 2.794 178.914 176.094 0.043 0.000 1.047 82 V CA 1.961 64.290 62.300 0.047 0.000 1.035 82 V CB -0.791 31.076 31.823 0.072 0.000 0.658 82 V HN 0.448 nan 8.190 nan 0.000 0.452 83 M N 0.262 119.889 119.600 0.045 0.000 2.117 83 M HA -0.158 4.322 4.480 0.000 0.000 0.262 83 M C 2.160 178.482 176.300 0.035 0.000 1.065 83 M CA 1.701 57.023 55.300 0.037 0.000 1.114 83 M CB -0.618 32.005 32.600 0.039 0.000 1.361 83 M HN 0.347 nan 8.290 nan 0.000 0.408 84 N N 0.474 119.197 118.700 0.039 0.000 2.166 84 N HA -0.083 4.657 4.740 0.000 0.000 0.186 84 N C 1.806 177.334 175.510 0.030 0.000 1.019 84 N CA 1.625 54.697 53.050 0.036 0.000 0.856 84 N CB -0.673 37.838 38.487 0.040 0.000 0.993 84 N HN 0.454 nan 8.380 nan 0.000 0.426 85 G N 1.024 109.841 108.800 0.028 0.000 2.408 85 G HA2 -0.130 3.831 3.960 0.000 0.000 0.217 85 G HA3 -0.130 3.831 3.960 0.000 0.000 0.217 85 G C 1.716 176.626 174.900 0.016 0.000 1.150 85 G CA 0.245 45.357 45.100 0.020 0.000 0.776 85 G HN 0.215 nan 8.290 nan 0.000 0.542 86 L N 0.561 121.795 121.223 0.019 0.000 2.056 86 L HA 0.008 4.348 4.340 0.000 0.000 0.207 86 L C 3.403 180.283 176.870 0.016 0.000 1.078 86 L CA 0.917 55.765 54.840 0.014 0.000 0.749 86 L CB -0.355 41.712 42.059 0.013 0.000 0.901 86 L HN 0.292 nan 8.230 nan 0.000 0.433 87 A N -0.389 122.444 122.820 0.022 0.000 1.908 87 A HA -0.291 4.029 4.320 0.000 0.000 0.218 87 A C 2.233 179.836 177.584 0.032 0.000 1.181 87 A CA 2.194 54.248 52.037 0.027 0.000 0.627 87 A CB -0.498 18.519 19.000 0.028 0.000 0.818 87 A HN 0.366 nan 8.150 nan 0.000 0.445 88 M N -0.381 119.236 119.600 0.028 0.000 2.099 88 M HA -0.048 4.433 4.480 0.000 0.000 0.262 88 M C 2.087 178.408 176.300 0.034 0.000 1.067 88 M CA 1.888 57.205 55.300 0.029 0.000 1.124 88 M CB -0.587 32.025 32.600 0.019 0.000 1.353 88 M HN 0.436 nan 8.290 nan 0.000 0.410 89 R N -0.352 120.164 120.500 0.027 0.000 2.103 89 R HA -0.233 4.108 4.340 0.000 0.000 0.242 89 R C 1.875 178.220 176.300 0.075 0.000 1.142 89 R CA 2.319 58.440 56.100 0.035 0.000 0.960 89 R CB -0.635 29.673 30.300 0.013 0.000 0.858 89 R HN 0.635 nan 8.270 nan 0.000 0.439 90 D N -0.822 119.616 120.400 0.063 0.000 2.117 90 D HA -0.123 4.518 4.640 0.000 0.000 0.198 90 D C 1.889 178.282 176.300 0.155 0.000 0.982 90 D CA 1.463 55.520 54.000 0.096 0.000 0.828 90 D CB -0.079 40.750 40.800 0.048 0.000 0.967 90 D HN 0.106 nan 8.370 nan 0.000 0.464 91 S N -0.937 114.821 115.700 0.097 0.000 2.359 91 S HA -0.117 4.353 4.470 0.000 0.000 0.224 91 S C 2.042 176.688 174.600 0.077 0.000 1.035 91 S CA 1.039 59.285 58.200 0.078 0.000 1.018 91 S CB -0.440 62.791 63.200 0.051 0.000 0.876 91 S HN 0.344 nan 8.310 nan 0.000 0.448 92 L N -0.019 121.251 121.223 0.079 0.000 2.046 92 L HA -0.057 4.283 4.340 0.000 0.000 0.208 92 L C 2.301 179.215 176.870 0.073 0.000 1.077 92 L CA 1.679 56.555 54.840 0.060 0.000 0.747 92 L CB -0.666 41.425 42.059 0.053 0.000 0.896 92 L HN 0.394 nan 8.230 nan 0.000 0.432 93 F N 1.036 120.983 119.950 -0.004 0.000 2.120 93 F HA -0.249 4.279 4.527 0.000 0.000 0.300 93 F C 2.661 178.461 175.800 -0.001 0.000 1.095 93 F CA 1.614 59.612 58.000 -0.003 0.000 1.249 93 F CB -0.209 38.789 39.000 -0.003 0.000 0.995 93 F HN -0.128 nan 8.300 nan 0.000 0.480 94 R N -0.126 120.372 120.500 -0.003 0.000 2.189 94 R HA 0.035 4.375 4.340 0.000 0.000 0.223 94 R C 1.876 178.093 176.300 -0.139 0.000 1.092 94 R CA 0.780 56.823 56.100 -0.096 0.000 0.989 94 R CB -0.485 29.854 30.300 0.065 0.000 0.876 94 R HN 0.356 nan 8.270 nan 0.000 0.457 95 A N 0.940 123.703 122.820 -0.097 0.000 2.337 95 A HA 0.068 4.388 4.320 0.000 0.000 0.227 95 A C -0.423 177.094 177.584 -0.111 0.000 1.259 95 A CA 0.107 52.097 52.037 -0.078 0.000 0.870 95 A CB -0.017 18.963 19.000 -0.032 0.000 0.927 95 A HN 0.374 nan 8.150 nan 0.000 0.497 96 D N -1.557 118.721 120.400 -0.203 0.000 2.772 96 D HA -0.125 4.516 4.640 0.000 0.000 0.233 96 D C -0.375 175.860 176.300 -0.108 0.000 1.143 96 D CA 0.963 54.841 54.000 -0.204 0.000 0.700 96 D CB -1.824 38.882 40.800 -0.157 0.000 1.076 96 D HN 0.241 nan 8.370 nan 0.000 0.430 97 V N 0.662 120.533 119.914 -0.072 0.000 2.427 97 V HA 0.257 4.377 4.120 0.000 0.000 0.286 97 V C 0.679 176.779 176.094 0.010 0.000 1.034 97 V CA -0.881 61.406 62.300 -0.023 0.000 0.893 97 V CB 1.713 33.532 31.823 -0.007 0.000 0.982 97 V HN 0.220 nan 8.190 nan 0.000 0.452 98 N N 3.652 122.360 118.700 0.014 0.000 2.438 98 N HA 0.413 5.153 4.740 0.000 0.000 0.267 98 N C -0.397 175.130 175.510 0.028 0.000 1.222 98 N CA 0.329 53.400 53.050 0.035 0.000 0.930 98 N CB 1.034 39.532 38.487 0.019 0.000 1.083 98 N HN 0.927 nan 8.380 nan 0.000 0.476 99 A N 3.544 126.389 122.820 0.043 0.000 2.520 99 A HA 0.598 4.918 4.320 0.000 0.000 0.298 99 A C -0.958 176.630 177.584 0.008 0.000 1.051 99 A CA -0.819 51.228 52.037 0.016 0.000 0.690 99 A CB 1.478 20.492 19.000 0.024 0.000 1.281 99 A HN 0.491 nan 8.150 nan 0.000 0.402 100 K N 1.044 121.430 120.400 -0.024 0.000 2.371 100 K HA 0.556 4.876 4.320 0.000 0.000 0.251 100 K C -1.687 174.887 176.600 -0.043 0.000 0.934 100 K CA -0.726 55.547 56.287 -0.025 0.000 0.798 100 K CB 2.462 34.949 32.500 -0.022 0.000 1.204 100 K HN 0.575 nan 8.250 nan 0.000 0.427 101 L N 3.183 124.396 121.223 -0.017 0.000 2.272 101 L HA 0.457 4.797 4.340 0.000 0.000 0.289 101 L C -0.718 176.176 176.870 0.041 0.000 1.032 101 L CA -0.014 54.822 54.840 -0.005 0.000 0.810 101 L CB 0.870 42.932 42.059 0.005 0.000 1.205 101 L HN 0.583 nan 8.230 nan 0.000 0.422 102 M N 3.574 123.229 119.600 0.092 0.000 2.436 102 M HA 0.424 4.904 4.480 0.000 0.000 0.331 102 M C -0.401 176.016 176.300 0.194 0.000 1.135 102 M CA -0.317 55.105 55.300 0.203 0.000 0.987 102 M CB 2.056 34.902 32.600 0.411 0.000 1.687 102 M HN 0.675 nan 8.290 nan 0.000 0.445 103 S N 0.889 116.677 115.700 0.145 0.000 2.500 103 S HA 0.648 5.118 4.470 0.000 0.000 0.301 103 S C 0.548 175.153 174.600 0.007 0.000 1.092 103 S CA -0.397 57.827 58.200 0.040 0.000 1.030 103 S CB 1.742 64.965 63.200 0.039 0.000 1.031 103 S HN 0.777 nan 8.310 nan 0.000 0.483 104 A N 4.023 126.724 122.820 -0.199 0.000 2.067 104 A HA 0.249 4.569 4.320 0.000 0.000 0.219 104 A C 0.277 177.772 177.584 -0.148 0.000 1.158 104 A CA 0.679 52.585 52.037 -0.218 0.000 0.661 104 A CB -0.479 18.303 19.000 -0.365 0.000 0.801 104 A HN 0.737 nan 8.150 nan 0.000 0.452 105 F N -0.084 119.889 119.950 0.038 0.000 2.404 105 F HA 0.343 4.870 4.527 0.000 0.000 0.339 105 F C 0.695 176.513 175.800 0.030 0.000 1.105 105 F CA -0.988 57.023 58.000 0.018 0.000 1.087 105 F CB 0.833 39.825 39.000 -0.013 0.000 1.143 105 F HN 0.106 nan 8.300 nan 0.000 0.491 106 Q N 3.997 123.924 119.800 0.212 0.000 2.263 106 Q HA 0.153 4.494 4.340 0.000 0.000 0.289 106 Q C -1.230 174.841 176.000 0.119 0.000 1.061 106 Q CA 0.330 56.210 55.803 0.128 0.000 0.927 106 Q CB 0.437 29.227 28.738 0.086 0.000 1.154 106 Q HN 0.734 nan 8.270 nan 0.000 0.378 107 L N 5.171 126.449 121.223 0.092 0.000 2.481 107 L HA 0.346 4.686 4.340 0.000 0.000 0.255 107 L C -0.587 176.308 176.870 0.042 0.000 1.192 107 L CA -0.434 54.448 54.840 0.070 0.000 0.924 107 L CB 1.005 43.117 42.059 0.087 0.000 1.179 107 L HN 0.685 nan 8.230 nan 0.000 0.491 108 N N 1.406 120.123 118.700 0.028 0.000 2.411 108 N HA 0.175 4.915 4.740 0.000 0.000 0.261 108 N C 1.195 176.711 175.510 0.010 0.000 1.248 108 N CA 1.056 54.116 53.050 0.017 0.000 0.885 108 N CB 0.728 39.221 38.487 0.010 0.000 1.062 108 N HN 0.822 nan 8.380 nan 0.000 0.471 109 G N 1.758 110.561 108.800 0.006 0.000 2.234 109 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 109 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 109 G C 0.707 175.606 174.900 -0.002 0.000 0.987 109 G CA 0.268 45.367 45.100 -0.001 0.000 0.625 109 G HN 0.570 nan 8.290 nan 0.000 0.532 110 I N 0.051 120.625 120.570 0.007 0.000 2.899 110 I HA 0.261 4.431 4.170 0.000 0.000 0.257 110 I C 1.574 177.696 176.117 0.008 0.000 1.115 110 I CA 1.155 62.459 61.300 0.007 0.000 1.451 110 I CB 0.430 38.441 38.000 0.018 0.000 1.251 110 I HN 0.697 nan 8.210 nan 0.000 0.456 111 C N -1.651 117.661 119.300 0.020 0.000 3.272 111 C HA 0.477 4.937 4.460 0.000 0.000 0.363 111 C C -1.350 173.660 174.990 0.033 0.000 1.514 111 C CA -1.217 57.815 59.018 0.023 0.000 1.185 111 C CB 0.827 28.584 27.740 0.030 0.000 1.716 111 C HN 0.146 nan 8.230 nan 0.000 0.440 112 D N 1.293 121.716 120.400 0.038 0.000 2.339 112 D HA 0.504 5.144 4.640 0.000 0.000 0.245 112 D C 0.017 176.362 176.300 0.074 0.000 1.115 112 D CA 0.548 54.575 54.000 0.044 0.000 0.917 112 D CB 1.017 41.840 40.800 0.038 0.000 1.192 112 D HN 0.695 nan 8.370 nan 0.000 0.428 113 T N 1.432 116.027 114.554 0.068 0.000 2.856 113 T HA 0.095 4.445 4.350 0.000 0.000 0.292 113 T C -0.356 174.412 174.700 0.113 0.000 0.980 113 T CA -0.351 61.806 62.100 0.095 0.000 1.091 113 T CB 0.125 69.034 68.868 0.070 0.000 0.936 113 T HN 0.220 nan 8.240 nan 0.000 0.503 114 Y N 4.323 124.653 120.300 0.051 0.000 2.526 114 Y HA 0.238 4.788 4.550 0.000 0.000 0.330 114 Y C 0.389 176.322 175.900 0.055 0.000 1.156 114 Y CA -0.020 58.121 58.100 0.067 0.000 1.419 114 Y CB 0.334 38.814 38.460 0.034 0.000 1.250 114 Y HN 0.553 nan 8.280 nan 0.000 0.540 115 N N 7.347 125.605 118.700 -0.735 0.000 2.478 115 N HA 0.025 4.765 4.740 0.000 0.000 0.291 115 N C 0.477 175.494 175.510 -0.822 0.000 1.090 115 N CA -0.666 52.004 53.050 -0.632 0.000 0.911 115 N CB 0.555 38.863 38.487 -0.298 0.000 1.546 115 N HN 0.958 nan 8.380 nan 0.000 0.500 116 W N 3.636 124.479 121.300 -0.762 0.000 2.338 116 W HA -0.143 4.517 4.660 0.000 0.000 0.304 116 W C 1.194 177.599 176.519 -0.191 0.000 1.212 116 W CA 1.701 58.795 57.345 -0.418 0.000 1.264 116 W CB -1.516 27.862 29.460 -0.136 0.000 1.142 116 W HN 0.526 nan 8.180 nan 0.000 0.512 117 S N 0.444 115.327 115.700 -1.362 0.000 2.414 117 S HA -0.138 4.332 4.470 0.000 0.000 0.227 117 S C 1.636 175.905 174.600 -0.551 0.000 1.022 117 S CA 1.058 58.547 58.200 -1.186 0.000 0.958 117 S CB -0.495 61.748 63.200 -1.594 0.000 0.797 117 S HN 0.056 nan 8.310 nan 0.000 0.493 118 E N 2.295 122.227 120.200 -0.446 0.000 2.085 118 E HA -0.050 4.300 4.350 0.000 0.000 0.194 118 E C 2.416 178.926 176.600 -0.149 0.000 0.994 118 E CA 1.396 57.648 56.400 -0.247 0.000 0.801 118 E CB -0.907 28.673 29.700 -0.201 0.000 0.743 118 E HN 0.681 nan 8.360 nan 0.000 0.453 119 A N 1.196 123.944 122.820 -0.119 0.000 1.902 119 A HA -0.156 4.164 4.320 0.000 0.000 0.217 119 A C 2.384 179.999 177.584 0.053 0.000 1.181 119 A CA 1.233 53.305 52.037 0.059 0.000 0.623 119 A CB -0.704 18.475 19.000 0.298 0.000 0.818 119 A HN 0.195 nan 8.150 nan 0.000 0.443 120 I N -0.536 120.036 120.570 0.004 0.000 2.208 120 I HA -0.319 3.851 4.170 0.000 0.000 0.245 120 I C 2.504 178.605 176.117 -0.025 0.000 1.097 120 I CA 1.831 63.137 61.300 0.010 0.000 1.363 120 I CB -0.298 37.691 38.000 -0.017 0.000 1.051 120 I HN 0.333 nan 8.210 nan 0.000 0.413 121 K N 0.287 120.641 120.400 -0.077 0.000 2.057 121 K HA -0.139 4.181 4.320 0.000 0.000 0.207 121 K C 2.148 178.725 176.600 -0.039 0.000 1.049 121 K CA 1.423 57.669 56.287 -0.068 0.000 0.931 121 K CB -0.135 32.305 32.500 -0.100 0.000 0.714 121 K HN 0.271 nan 8.250 nan 0.000 0.440 122 M N 0.576 120.157 119.600 -0.033 0.000 2.159 122 M HA -0.161 4.319 4.480 0.000 0.000 0.263 122 M C 2.083 178.378 176.300 -0.008 0.000 1.063 122 M CA 1.489 56.778 55.300 -0.019 0.000 1.110 122 M CB -0.280 32.309 32.600 -0.018 0.000 1.374 122 M HN 0.123 nan 8.290 nan 0.000 0.411 123 L N -0.543 120.683 121.223 0.006 0.000 2.056 123 L HA -0.177 4.163 4.340 0.000 0.000 0.207 123 L C 2.576 179.454 176.870 0.012 0.000 1.078 123 L CA 1.279 56.128 54.840 0.016 0.000 0.749 123 L CB -0.515 41.571 42.059 0.045 0.000 0.901 123 L HN 0.247 nan 8.230 nan 0.000 0.433 124 R N 0.212 120.717 120.500 0.008 0.000 2.120 124 R HA -0.164 4.176 4.340 0.000 0.000 0.234 124 R C 1.698 177.997 176.300 -0.001 0.000 1.123 124 R CA 1.177 57.280 56.100 0.005 0.000 0.975 124 R CB -0.225 30.074 30.300 -0.002 0.000 0.866 124 R HN 0.413 nan 8.270 nan 0.000 0.446 125 E N 0.824 121.021 120.200 -0.006 0.000 2.512 125 E HA -0.057 4.293 4.350 0.000 0.000 0.195 125 E C -0.278 176.320 176.600 -0.003 0.000 1.083 125 E CA 0.128 56.524 56.400 -0.006 0.000 0.873 125 E CB 0.119 29.812 29.700 -0.011 0.000 0.897 125 E HN 0.175 nan 8.360 nan 0.000 0.514 126 K N 0.147 120.547 120.400 0.000 0.000 3.230 126 K HA -0.218 4.102 4.320 0.000 0.000 0.285 126 K C -0.449 176.150 176.600 -0.002 0.000 1.196 126 K CA 0.516 56.804 56.287 0.001 0.000 0.838 126 K CB -1.502 30.999 32.500 0.002 0.000 1.262 126 K HN 0.147 nan 8.250 nan 0.000 0.492 127 R N 0.705 121.202 120.500 -0.006 0.000 2.404 127 R HA 0.372 4.712 4.340 0.000 0.000 0.291 127 R C 0.297 176.583 176.300 -0.023 0.000 1.025 127 R CA -0.819 55.275 56.100 -0.011 0.000 0.991 127 R CB 1.268 31.561 30.300 -0.012 0.000 1.053 127 R HN -0.105 nan 8.270 nan 0.000 0.479 128 V N 3.714 123.611 119.914 -0.028 0.000 2.521 128 V HA 0.068 4.188 4.120 0.000 0.000 0.286 128 V C 0.142 176.176 176.094 -0.100 0.000 1.034 128 V CA -0.117 62.151 62.300 -0.053 0.000 1.045 128 V CB 1.148 32.948 31.823 -0.038 0.000 0.974 128 V HN 0.436 nan 8.190 nan 0.000 0.480 129 V N 6.984 126.788 119.914 -0.183 0.000 2.384 129 V HA 0.459 4.579 4.120 0.000 0.000 0.287 129 V C -0.056 175.712 176.094 -0.544 0.000 1.020 129 V CA -0.419 61.683 62.300 -0.330 0.000 0.850 129 V CB 1.502 33.104 31.823 -0.368 0.000 0.987 129 V HN 0.654 nan 8.190 nan 0.000 0.436 130 I N 5.224 125.558 120.570 -0.392 0.000 2.331 130 I HA 0.433 4.603 4.170 0.000 0.000 0.292 130 I C -0.598 175.328 176.117 -0.319 0.000 0.998 130 I CA -0.055 61.048 61.300 -0.328 0.000 1.267 130 I CB 0.920 38.848 38.000 -0.120 0.000 1.386 130 I HN 0.421 nan 8.210 nan 0.000 0.476 131 F N 4.675 124.637 119.950 0.019 0.000 2.404 131 F HA 0.451 4.978 4.527 0.000 0.000 0.354 131 F C 0.651 176.422 175.800 -0.049 0.000 1.122 131 F CA -0.546 57.444 58.000 -0.016 0.000 1.080 131 F CB 1.552 40.516 39.000 -0.061 0.000 1.131 131 F HN 0.485 nan 8.300 nan 0.000 0.471 132 S N 1.736 117.503 115.700 0.113 0.000 2.671 132 S HA 0.790 5.261 4.470 0.000 0.000 0.299 132 S C 0.187 174.719 174.600 -0.114 0.000 1.116 132 S CA -0.395 57.811 58.200 0.009 0.000 0.912 132 S CB 1.764 64.972 63.200 0.013 0.000 1.130 132 S HN 1.528 nan 8.310 nan 0.000 0.501 133 A N -0.285 122.442 122.820 -0.155 0.000 2.969 133 A HA 0.220 4.540 4.320 0.000 0.000 0.252 133 A C 1.829 179.217 177.584 -0.326 0.000 1.377 133 A CA 1.120 52.943 52.037 -0.357 0.000 0.859 133 A CB -2.391 16.071 19.000 -0.897 0.000 1.077 133 A HN 2.972 nan 8.150 nan 0.000 0.671 134 G N -1.201 107.503 108.800 -0.159 0.000 2.622 134 G HA2 -0.167 3.793 3.960 0.000 0.000 0.307 134 G HA3 -0.167 3.793 3.960 0.000 0.000 0.307 134 G C 1.294 176.081 174.900 -0.188 0.000 1.226 134 G CA 2.083 47.117 45.100 -0.111 0.000 0.997 134 G HN 2.336 nan 8.290 nan 0.000 0.551 135 T N -2.125 112.357 114.554 -0.119 0.000 3.134 135 T HA 0.516 4.866 4.350 0.000 0.000 0.260 135 T C 2.206 176.862 174.700 -0.074 0.000 1.027 135 T CA 1.356 63.368 62.100 -0.146 0.000 0.913 135 T CB 0.464 69.244 68.868 -0.146 0.000 1.046 135 T HN 2.740 nan 8.240 nan 0.000 0.553 136 G N 1.671 110.426 108.800 -0.074 0.000 2.253 136 G HA2 -0.245 3.715 3.960 0.000 0.000 0.251 136 G HA3 -0.245 3.715 3.960 0.000 0.000 0.251 136 G C -0.035 175.029 174.900 0.274 0.000 0.998 136 G CA -0.114 45.052 45.100 0.109 0.000 0.621 136 G HN 0.620 nan 8.290 nan 0.000 0.524 137 N N 1.575 120.425 118.700 0.250 0.000 2.370 137 N HA 0.544 5.284 4.740 0.000 0.000 0.303 137 N C -2.660 172.976 175.510 0.210 0.000 1.103 137 N CA -1.125 52.112 53.050 0.312 0.000 0.848 137 N CB 2.647 41.435 38.487 0.502 0.000 1.235 137 N HN 0.180 nan 8.380 nan 0.000 0.496 138 P HA 0.269 nan 4.420 nan 0.000 0.277 138 P C -0.327 176.468 177.300 -0.842 0.000 1.271 138 P CA -0.085 62.681 63.100 -0.556 0.000 0.795 138 P CB 0.504 31.560 31.700 -1.074 0.000 1.101 139 F N -4.448 115.222 119.950 -0.466 0.000 2.884 139 F HA -0.183 4.344 4.527 0.000 0.000 0.294 139 F C -0.164 175.172 175.800 -0.773 0.000 0.723 139 F CA 0.523 58.140 58.000 -0.639 0.000 1.294 139 F CB -3.008 35.551 39.000 -0.735 0.000 1.551 139 F HN 0.107 nan 8.300 nan 0.000 0.363 140 F N -0.304 119.725 119.950 0.131 0.000 2.539 140 F HA 0.536 5.064 4.527 0.000 0.000 0.318 140 F C 0.746 176.579 175.800 0.054 0.000 1.135 140 F CA -0.893 57.156 58.000 0.082 0.000 0.915 140 F CB 1.674 40.704 39.000 0.050 0.000 1.176 140 F HN -0.049 nan 8.300 nan 0.000 0.440 141 T N -1.962 112.728 114.554 0.227 0.000 2.828 141 T HA 0.133 4.483 4.350 0.000 0.000 0.290 141 T C 1.115 175.882 174.700 0.112 0.000 1.019 141 T CA -0.422 61.760 62.100 0.137 0.000 1.031 141 T CB 1.263 70.198 68.868 0.112 0.000 1.001 141 T HN 0.638 nan 8.240 nan 0.000 0.531 142 T N 0.948 115.552 114.554 0.083 0.000 2.759 142 T HA -0.131 4.220 4.350 0.000 0.000 0.269 142 T C 1.476 176.210 174.700 0.056 0.000 1.042 142 T CA 1.537 63.674 62.100 0.062 0.000 1.140 142 T CB -0.518 68.385 68.868 0.057 0.000 0.864 142 T HN 0.662 nan 8.240 nan 0.000 0.455 143 D N 1.006 121.446 120.400 0.066 0.000 2.123 143 D HA -0.056 4.585 4.640 0.000 0.000 0.196 143 D C 2.440 178.773 176.300 0.055 0.000 0.992 143 D CA 1.000 55.040 54.000 0.068 0.000 0.833 143 D CB -0.390 40.460 40.800 0.084 0.000 0.954 143 D HN 0.260 nan 8.370 nan 0.000 0.455 144 S N -0.253 115.485 115.700 0.064 0.000 2.382 144 S HA -0.110 4.360 4.470 0.000 0.000 0.228 144 S C 2.077 176.660 174.600 -0.027 0.000 1.027 144 S CA 1.270 59.491 58.200 0.035 0.000 0.991 144 S CB -0.239 63.012 63.200 0.086 0.000 0.823 144 S HN 0.305 nan 8.310 nan 0.000 0.469 145 T N 2.317 116.860 114.554 -0.019 0.000 2.684 145 T HA -0.098 4.252 4.350 0.000 0.000 0.267 145 T C 2.110 176.760 174.700 -0.082 0.000 1.036 145 T CA 1.322 63.375 62.100 -0.078 0.000 1.148 145 T CB -0.547 68.289 68.868 -0.053 0.000 0.863 145 T HN 0.462 nan 8.240 nan 0.000 0.436 146 A N 0.573 123.382 122.820 -0.019 0.000 1.908 146 A HA -0.145 4.175 4.320 0.000 0.000 0.218 146 A C 2.726 180.297 177.584 -0.021 0.000 1.181 146 A CA 1.681 53.721 52.037 0.007 0.000 0.627 146 A CB -1.322 17.704 19.000 0.044 0.000 0.818 146 A HN 0.644 nan 8.150 nan 0.000 0.445 147 C N -1.443 117.839 119.300 -0.031 0.000 2.446 147 C HA -0.016 4.444 4.460 0.000 0.000 0.277 147 C C 2.525 177.444 174.990 -0.117 0.000 1.275 147 C CA 0.991 59.977 59.018 -0.054 0.000 1.727 147 C CB -1.370 26.344 27.740 -0.043 0.000 2.010 147 C HN 0.680 nan 8.230 nan 0.000 0.486 148 L N 1.359 122.492 121.223 -0.150 0.000 1.994 148 L HA -0.101 4.239 4.340 0.000 0.000 0.208 148 L C 2.661 179.395 176.870 -0.226 0.000 1.071 148 L CA 1.951 56.663 54.840 -0.214 0.000 0.745 148 L CB -0.752 41.167 42.059 -0.233 0.000 0.892 148 L HN 0.193 nan 8.230 nan 0.000 0.431 149 R N -0.115 120.237 120.500 -0.247 0.000 2.075 149 R HA -0.032 4.309 4.340 0.000 0.000 0.232 149 R C 2.224 178.449 176.300 -0.125 0.000 1.126 149 R CA 1.189 57.101 56.100 -0.313 0.000 0.963 149 R CB -1.527 28.464 30.300 -0.515 0.000 0.858 149 R HN 0.575 nan 8.270 nan 0.000 0.435 150 G N 1.601 110.368 108.800 -0.056 0.000 2.476 150 G HA2 -0.257 3.703 3.960 0.000 0.000 0.218 150 G HA3 -0.257 3.703 3.960 0.000 0.000 0.218 150 G C 1.627 176.510 174.900 -0.029 0.000 1.164 150 G CA 0.913 46.011 45.100 -0.003 0.000 0.768 150 G HN 0.238 nan 8.290 nan 0.000 0.560 151 I N 0.498 121.009 120.570 -0.099 0.000 2.127 151 I HA -0.168 4.002 4.170 0.000 0.000 0.241 151 I C 2.812 178.864 176.117 -0.110 0.000 1.075 151 I CA 1.536 62.749 61.300 -0.146 0.000 1.334 151 I CB -0.315 37.487 38.000 -0.331 0.000 1.040 151 I HN 0.245 nan 8.210 nan 0.000 0.405 152 E N 0.729 120.863 120.200 -0.110 0.000 2.077 152 E HA -0.222 4.128 4.350 0.000 0.000 0.193 152 E C 1.906 178.586 176.600 0.133 0.000 0.989 152 E CA 1.662 58.030 56.400 -0.052 0.000 0.800 152 E CB -0.200 29.501 29.700 0.003 0.000 0.746 152 E HN 0.648 nan 8.360 nan 0.000 0.452 153 I N -1.458 119.202 120.570 0.151 0.000 3.812 153 I HA 0.124 4.294 4.170 0.000 0.000 0.320 153 I C -0.385 175.823 176.117 0.152 0.000 1.276 153 I CA 0.120 61.548 61.300 0.214 0.000 1.164 153 I CB -0.166 37.997 38.000 0.271 0.000 1.009 153 I HN -0.080 nan 8.210 nan 0.000 0.431 154 E N 0.463 120.722 120.200 0.099 0.000 2.416 154 E HA -0.204 4.147 4.350 0.000 0.000 0.249 154 E C 0.451 177.092 176.600 0.068 0.000 1.124 154 E CA 0.245 56.690 56.400 0.074 0.000 0.732 154 E CB -1.698 28.057 29.700 0.092 0.000 1.286 154 E HN 0.752 nan 8.360 nan 0.000 0.394 155 A N 0.660 123.515 122.820 0.059 0.000 2.425 155 A HA 0.092 4.412 4.320 0.000 0.000 0.242 155 A C 1.100 178.695 177.584 0.018 0.000 1.077 155 A CA 0.135 52.196 52.037 0.040 0.000 0.781 155 A CB 0.401 19.418 19.000 0.030 0.000 1.020 155 A HN 0.194 nan 8.150 nan 0.000 0.494 156 D N -0.615 119.788 120.400 0.004 0.000 2.269 156 D HA 0.082 4.722 4.640 0.000 0.000 0.208 156 D C 0.339 176.601 176.300 -0.063 0.000 0.963 156 D CA 1.536 55.548 54.000 0.021 0.000 0.864 156 D CB 0.234 41.107 40.800 0.121 0.000 0.936 156 D HN 0.270 nan 8.370 nan 0.000 0.505 157 V N -0.394 119.413 119.914 -0.178 0.000 3.236 157 V HA 0.220 4.340 4.120 0.000 0.000 0.287 157 V C -1.713 174.286 176.094 -0.158 0.000 1.491 157 V CA -0.821 61.342 62.300 -0.229 0.000 1.037 157 V CB 2.521 33.970 31.823 -0.623 0.000 1.160 157 V HN -0.290 nan 8.190 nan 0.000 0.453 158 V N 6.042 125.912 119.914 -0.073 0.000 2.347 158 V HA 0.499 4.619 4.120 0.000 0.000 0.280 158 V C -0.181 175.923 176.094 0.017 0.000 1.021 158 V CA -0.436 61.857 62.300 -0.012 0.000 0.847 158 V CB 1.376 33.217 31.823 0.031 0.000 0.990 158 V HN 0.640 nan 8.190 nan 0.000 0.444 159 L N 5.552 126.799 121.223 0.041 0.000 2.257 159 L HA 0.514 4.854 4.340 0.000 0.000 0.290 159 L C 0.354 177.378 176.870 0.257 0.000 1.044 159 L CA -0.238 54.695 54.840 0.156 0.000 0.810 159 L CB 0.847 42.973 42.059 0.112 0.000 1.193 159 L HN 0.525 nan 8.230 nan 0.000 0.425 160 K N 3.871 124.431 120.400 0.267 0.000 2.300 160 K HA 0.488 4.808 4.320 0.000 0.000 0.264 160 K C -0.245 176.382 176.600 0.045 0.000 1.083 160 K CA -0.494 55.887 56.287 0.156 0.000 0.958 160 K CB 1.005 33.577 32.500 0.120 0.000 1.318 160 K HN 0.702 nan 8.250 nan 0.000 0.448 161 A N 3.279 126.048 122.820 -0.086 0.000 2.492 161 A HA 0.202 4.522 4.320 0.000 0.000 0.254 161 A C 0.386 177.789 177.584 -0.302 0.000 1.091 161 A CA 0.018 51.746 52.037 -0.515 0.000 0.768 161 A CB 0.099 18.908 19.000 -0.319 0.000 1.028 161 A HN 0.835 nan 8.150 nan 0.000 0.498 162 T N -0.287 114.057 114.554 -0.350 0.000 2.724 162 T HA 0.528 4.878 4.350 0.000 0.000 0.274 162 T C 0.416 175.024 174.700 -0.153 0.000 0.984 162 T CA -0.717 61.286 62.100 -0.162 0.000 1.024 162 T CB 1.144 69.969 68.868 -0.071 0.000 1.320 162 T HN 0.434 nan 8.240 nan 0.000 0.555 163 K N 0.434 120.791 120.400 -0.073 0.000 2.374 163 K HA 0.326 4.646 4.320 0.000 0.000 0.196 163 K C 0.616 177.209 176.600 -0.013 0.000 1.023 163 K CA -0.003 56.256 56.287 -0.046 0.000 1.103 163 K CB 0.318 32.801 32.500 -0.029 0.000 0.848 163 K HN 0.581 nan 8.250 nan 0.000 0.528 164 V N -2.148 117.772 119.914 0.010 0.000 3.103 164 V HA 0.341 4.461 4.120 0.000 0.000 0.318 164 V C 0.445 176.611 176.094 0.119 0.000 1.114 164 V CA -0.806 61.545 62.300 0.086 0.000 1.020 164 V CB 1.635 33.540 31.823 0.137 0.000 1.085 164 V HN -0.189 nan 8.190 nan 0.000 0.446 165 D N 0.908 121.433 120.400 0.210 0.000 2.312 165 D HA 0.372 5.012 4.640 0.000 0.000 0.211 165 D C 0.896 177.261 176.300 0.108 0.000 0.964 165 D CA 1.949 56.044 54.000 0.159 0.000 0.877 165 D CB 0.533 41.432 40.800 0.165 0.000 0.924 165 D HN 1.140 nan 8.370 nan 0.000 0.515 166 G N -1.269 107.608 108.800 0.128 0.000 2.491 166 G HA2 0.073 4.033 3.960 0.000 0.000 0.183 166 G HA3 0.073 4.033 3.960 0.000 0.000 0.183 166 G C -1.520 173.431 174.900 0.085 0.000 1.221 166 G CA -0.395 44.748 45.100 0.070 0.000 0.996 166 G HN -0.040 nan 8.290 nan 0.000 0.474 167 V N 1.630 121.562 119.914 0.031 0.000 2.383 167 V HA 0.643 4.763 4.120 0.000 0.000 0.275 167 V C -0.505 175.647 176.094 0.096 0.000 1.036 167 V CA -0.368 62.010 62.300 0.131 0.000 0.889 167 V CB 0.363 32.271 31.823 0.142 0.000 0.985 167 V HN 0.537 nan 8.190 nan 0.000 0.459 168 Y N 1.567 121.967 120.300 0.166 0.000 2.654 168 Y HA 0.361 4.912 4.550 0.000 0.000 0.328 168 Y C 1.561 177.560 175.900 0.166 0.000 1.174 168 Y CA -0.882 57.274 58.100 0.093 0.000 1.293 168 Y CB 0.727 39.204 38.460 0.028 0.000 1.464 168 Y HN 0.567 nan 8.280 nan 0.000 0.559 169 D N -0.292 120.246 120.400 0.231 0.000 2.097 169 D HA -0.061 4.579 4.640 0.000 0.000 0.197 169 D C 0.110 176.508 176.300 0.163 0.000 0.984 169 D CA 1.456 55.573 54.000 0.194 0.000 0.826 169 D CB -0.108 40.741 40.800 0.081 0.000 0.973 169 D HN 0.337 nan 8.370 nan 0.000 0.460 179 K N 1.244 121.686 120.400 0.071 0.000 2.156 179 K HA 0.553 4.874 4.320 0.000 0.000 0.271 179 K C -0.567 175.907 176.600 -0.210 0.000 0.995 179 K CA -0.729 55.521 56.287 -0.062 0.000 0.890 179 K CB 1.944 34.322 32.500 -0.204 0.000 1.073 179 K HN 0.566 nan 8.250 nan 0.000 0.454 180 L N 3.910 124.913 121.223 -0.365 0.000 2.281 180 L HA 0.222 4.562 4.340 0.000 0.000 0.285 180 L C -1.138 175.514 176.870 -0.362 0.000 1.074 180 L CA -0.001 54.454 54.840 -0.641 0.000 0.817 180 L CB 0.035 41.724 42.059 -0.617 0.000 1.168 180 L HN 0.406 nan 8.230 nan 0.000 0.434 181 Y N 4.781 124.963 120.300 -0.196 0.000 2.359 181 Y HA 0.119 4.669 4.550 0.000 0.000 0.330 181 Y C 1.318 177.167 175.900 -0.085 0.000 1.143 181 Y CA 0.145 58.188 58.100 -0.095 0.000 1.318 181 Y CB 0.975 39.403 38.460 -0.054 0.000 1.234 181 Y HN 0.659 nan 8.280 nan 0.000 0.522 182 K N 1.658 122.122 120.400 0.105 0.000 2.128 182 K HA 0.064 4.384 4.320 0.000 0.000 0.202 182 K C -0.409 176.230 176.600 0.066 0.000 1.050 182 K CA 0.776 57.097 56.287 0.058 0.000 0.966 182 K CB 0.332 32.850 32.500 0.030 0.000 0.759 182 K HN 0.653 nan 8.250 nan 0.000 0.454 183 N N 0.599 119.344 118.700 0.075 0.000 2.295 183 N HA 0.339 5.079 4.740 0.000 0.000 0.293 183 N C -1.449 174.070 175.510 0.016 0.000 1.040 183 N CA -0.433 52.640 53.050 0.038 0.000 0.840 183 N CB 2.272 40.774 38.487 0.025 0.000 1.468 183 N HN -0.028 nan 8.380 nan 0.000 0.478 184 L N 0.709 121.913 121.223 -0.032 0.000 2.409 184 L HA 0.449 4.789 4.340 0.000 0.000 0.262 184 L C 0.407 177.226 176.870 -0.085 0.000 0.992 184 L CA -0.717 54.074 54.840 -0.081 0.000 0.817 184 L CB 2.105 44.078 42.059 -0.144 0.000 1.350 184 L HN 0.559 nan 8.230 nan 0.000 0.411 185 S N 0.032 115.701 115.700 -0.052 0.000 2.632 185 S HA 0.334 4.804 4.470 0.000 0.000 0.271 185 S C 0.896 175.497 174.600 0.001 0.000 1.260 185 S CA -0.409 57.752 58.200 -0.065 0.000 1.010 185 S CB 0.535 63.783 63.200 0.081 0.000 0.965 185 S HN 0.520 nan 8.310 nan 0.000 0.534 186 Y N 1.002 121.396 120.300 0.157 0.000 2.165 186 Y HA -0.131 4.420 4.550 0.000 0.000 0.286 186 Y C 2.869 178.959 175.900 0.318 0.000 1.155 186 Y CA 1.302 59.564 58.100 0.271 0.000 1.164 186 Y CB -0.860 37.601 38.460 0.001 0.000 0.978 186 Y HN 0.836 nan 8.280 nan 0.000 0.513 187 A N 0.328 123.358 122.820 0.351 0.000 1.902 187 A HA -0.231 4.089 4.320 0.000 0.000 0.217 187 A C 2.016 179.694 177.584 0.157 0.000 1.181 187 A CA 1.875 54.065 52.037 0.254 0.000 0.623 187 A CB -0.632 18.523 19.000 0.259 0.000 0.818 187 A HN 0.531 nan 8.150 nan 0.000 0.443 188 E N -0.403 119.863 120.200 0.109 0.000 2.058 188 E HA -0.147 4.204 4.350 0.000 0.000 0.194 188 E C 2.021 178.608 176.600 -0.022 0.000 0.997 188 E CA 1.404 57.814 56.400 0.016 0.000 0.801 188 E CB -0.325 29.349 29.700 -0.043 0.000 0.746 188 E HN 0.384 nan 8.360 nan 0.000 0.450 189 V N 1.704 121.620 119.914 0.002 0.000 2.282 189 V HA -0.303 3.817 4.120 0.000 0.000 0.249 189 V C 2.265 178.292 176.094 -0.112 0.000 1.057 189 V CA 1.722 63.970 62.300 -0.086 0.000 1.032 189 V CB -0.458 31.303 31.823 -0.103 0.000 0.645 189 V HN 0.309 nan 8.190 nan 0.000 0.447 190 I N -0.235 120.312 120.570 -0.039 0.000 2.252 190 I HA -0.183 3.987 4.170 0.000 0.000 0.245 190 I C 2.284 178.397 176.117 -0.007 0.000 1.102 190 I CA 1.475 62.756 61.300 -0.031 0.000 1.385 190 I CB -0.576 37.468 38.000 0.074 0.000 1.064 190 I HN 0.336 nan 8.210 nan 0.000 0.414 191 D N 1.373 121.782 120.400 0.015 0.000 2.097 191 D HA -0.135 4.505 4.640 0.000 0.000 0.197 191 D C 1.865 178.164 176.300 -0.002 0.000 0.984 191 D CA 1.295 55.303 54.000 0.012 0.000 0.826 191 D CB -0.109 40.703 40.800 0.020 0.000 0.973 191 D HN 0.310 nan 8.370 nan 0.000 0.460 192 K N 0.805 121.193 120.400 -0.019 0.000 2.458 192 K HA 0.045 4.365 4.320 0.000 0.000 0.194 192 K C -0.230 176.363 176.600 -0.012 0.000 1.024 192 K CA -0.010 56.270 56.287 -0.011 0.000 1.108 192 K CB 0.295 32.778 32.500 -0.028 0.000 0.846 192 K HN 0.140 nan 8.250 nan 0.000 0.518 193 E N 1.174 121.355 120.200 -0.031 0.000 2.228 193 E HA -0.226 4.124 4.350 0.000 0.000 0.213 193 E C -0.746 175.832 176.600 -0.036 0.000 1.282 193 E CA 0.305 56.682 56.400 -0.038 0.000 0.707 193 E CB -1.737 27.953 29.700 -0.016 0.000 1.150 193 E HN 0.369 nan 8.360 nan 0.000 0.362 194 L N 0.760 121.945 121.223 -0.064 0.000 2.379 194 L HA 0.327 4.667 4.340 0.000 0.000 0.269 194 L C 0.803 177.627 176.870 -0.076 0.000 1.084 194 L CA -0.523 54.291 54.840 -0.042 0.000 0.802 194 L CB 0.777 42.800 42.059 -0.061 0.000 1.175 194 L HN 0.088 nan 8.230 nan 0.000 0.448 195 K N 1.225 121.608 120.400 -0.029 0.000 2.263 195 K HA 0.471 4.791 4.320 0.000 0.000 0.272 195 K C -0.492 176.101 176.600 -0.011 0.000 1.033 195 K CA -0.719 55.545 56.287 -0.038 0.000 0.884 195 K CB 1.820 34.315 32.500 -0.010 0.000 1.107 195 K HN 0.306 nan 8.250 nan 0.000 0.460 196 V N 3.190 123.084 119.914 -0.034 0.000 2.854 196 V HA 0.179 4.299 4.120 0.000 0.000 0.236 196 V C 0.643 176.781 176.094 0.073 0.000 1.157 196 V CA 0.717 63.038 62.300 0.036 0.000 1.187 196 V CB -0.183 31.677 31.823 0.061 0.000 0.949 196 V HN 0.971 nan 8.190 nan 0.000 0.488 197 M N -0.613 119.029 119.600 0.071 0.000 3.502 197 M HA 0.514 4.994 4.480 0.000 0.000 0.310 197 M C -1.666 174.674 176.300 0.066 0.000 1.458 197 M CA -0.899 54.455 55.300 0.091 0.000 0.782 197 M CB 0.932 33.617 32.600 0.141 0.000 1.942 197 M HN 0.138 nan 8.290 nan 0.000 0.438 198 D N 1.004 121.456 120.400 0.087 0.000 2.329 198 D HA 0.186 4.827 4.640 0.000 0.000 0.246 198 D C 0.739 177.105 176.300 0.111 0.000 1.111 198 D CA -0.543 53.502 54.000 0.076 0.000 0.941 198 D CB 2.077 42.926 40.800 0.081 0.000 1.169 198 D HN 0.600 nan 8.370 nan 0.000 0.441 199 L N 2.082 123.356 121.223 0.085 0.000 2.043 199 L HA -0.266 4.074 4.340 0.000 0.000 0.212 199 L C 2.524 179.491 176.870 0.162 0.000 1.075 199 L CA 2.534 57.446 54.840 0.119 0.000 0.752 199 L CB -0.988 41.115 42.059 0.074 0.000 0.891 199 L HN 0.673 nan 8.230 nan 0.000 0.432 200 S N -0.832 114.946 115.700 0.130 0.000 2.368 200 S HA -0.134 4.336 4.470 0.000 0.000 0.224 200 S C 2.143 176.805 174.600 0.103 0.000 1.029 200 S CA 0.895 59.166 58.200 0.118 0.000 0.988 200 S CB -1.083 62.206 63.200 0.147 0.000 0.838 200 S HN 0.509 nan 8.310 nan 0.000 0.462 201 A N 1.519 124.413 122.820 0.123 0.000 1.865 201 A HA 0.016 4.336 4.320 0.000 0.000 0.217 201 A C 2.035 179.685 177.584 0.110 0.000 1.191 201 A CA 1.639 53.736 52.037 0.101 0.000 0.623 201 A CB -1.296 17.774 19.000 0.117 0.000 0.826 201 A HN 0.585 nan 8.150 nan 0.000 0.444 202 F N 1.308 121.269 119.950 0.018 0.000 2.126 202 F HA -0.158 4.369 4.527 0.000 0.000 0.299 202 F C 2.483 178.249 175.800 -0.056 0.000 1.096 202 F CA 2.267 60.272 58.000 0.009 0.000 1.255 202 F CB -0.635 38.387 39.000 0.037 0.000 0.997 202 F HN 0.210 nan 8.300 nan 0.000 0.479 203 T N 1.130 115.714 114.554 0.050 0.000 2.746 203 T HA -0.203 4.147 4.350 0.000 0.000 0.267 203 T C 1.838 176.442 174.700 -0.161 0.000 1.039 203 T CA 1.567 63.626 62.100 -0.069 0.000 1.142 203 T CB -0.541 68.351 68.868 0.041 0.000 0.866 203 T HN 0.208 nan 8.240 nan 0.000 0.444 204 L N 1.291 122.461 121.223 -0.089 0.000 2.027 204 L HA 0.138 4.478 4.340 0.000 0.000 0.206 204 L C 2.667 179.483 176.870 -0.090 0.000 1.074 204 L CA 1.868 56.679 54.840 -0.049 0.000 0.745 204 L CB -1.125 40.902 42.059 -0.053 0.000 0.898 204 L HN 0.219 nan 8.230 nan 0.000 0.433 205 A N -0.415 122.296 122.820 -0.181 0.000 1.917 205 A HA -0.295 4.025 4.320 0.000 0.000 0.219 205 A C 2.546 179.817 177.584 -0.522 0.000 1.182 205 A CA 2.101 53.998 52.037 -0.235 0.000 0.633 205 A CB -0.702 18.197 19.000 -0.168 0.000 0.819 205 A HN 0.514 nan 8.150 nan 0.000 0.448 206 R N -0.476 119.496 120.500 -0.880 0.000 2.070 206 R HA -0.164 4.176 4.340 0.000 0.000 0.233 206 R C 1.496 177.400 176.300 -0.661 0.000 1.137 206 R CA 1.867 57.201 56.100 -1.276 0.000 0.945 206 R CB -0.404 29.228 30.300 -1.114 0.000 0.845 206 R HN 0.433 nan 8.270 nan 0.000 0.430 207 D N -0.352 119.799 120.400 -0.414 0.000 2.182 207 D HA -0.154 4.486 4.640 0.000 0.000 0.201 207 D C 1.418 177.457 176.300 -0.435 0.000 0.986 207 D CA 1.211 54.996 54.000 -0.358 0.000 0.847 207 D CB -0.204 40.413 40.800 -0.304 0.000 0.942 207 D HN 0.474 nan 8.370 nan 0.000 0.467 208 H N -0.965 117.977 119.070 -0.213 0.000 2.551 208 H HA 0.252 4.808 4.556 0.000 0.000 0.271 208 H C 1.204 176.470 175.328 -0.103 0.000 0.984 208 H CA 0.641 56.604 56.048 -0.141 0.000 1.164 208 H CB 0.749 30.436 29.762 -0.125 0.000 1.437 208 H HN 0.131 nan 8.280 nan 0.000 0.550 209 G N 2.073 110.831 108.800 -0.069 0.000 2.198 209 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 209 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 209 G C 0.268 175.255 174.900 0.146 0.000 1.025 209 G CA 0.490 45.628 45.100 0.063 0.000 0.769 209 G HN 0.254 nan 8.290 nan 0.000 0.507 210 M N 1.979 121.638 119.600 0.097 0.000 2.194 210 M HA 0.480 4.960 4.480 0.000 0.000 0.347 210 M C -1.834 174.581 176.300 0.192 0.000 1.439 210 M CA -3.035 52.327 55.300 0.103 0.000 1.131 210 M CB 0.547 33.168 32.600 0.034 0.000 1.733 210 M HN 0.065 nan 8.290 nan 0.000 0.467 211 P HA 0.330 nan 4.420 nan 0.000 0.275 211 P C -1.105 176.251 177.300 0.093 0.000 1.228 211 P CA 0.029 63.205 63.100 0.126 0.000 0.786 211 P CB 0.566 32.321 31.700 0.092 0.000 0.927 212 I N 2.311 122.944 120.570 0.105 0.000 2.545 212 I HA 0.416 4.586 4.170 0.000 0.000 0.292 212 I C 0.528 176.708 176.117 0.105 0.000 1.040 212 I CA -0.757 60.608 61.300 0.107 0.000 1.068 212 I CB 2.111 40.206 38.000 0.159 0.000 1.251 212 I HN 0.033 nan 8.210 nan 0.000 0.424 213 R N 5.056 125.622 120.500 0.111 0.000 2.393 213 R HA 0.557 4.897 4.340 0.000 0.000 0.315 213 R C -1.284 175.160 176.300 0.241 0.000 0.952 213 R CA -0.788 55.402 56.100 0.149 0.000 0.842 213 R CB 2.148 32.517 30.300 0.115 0.000 1.163 213 R HN 0.330 nan 8.270 nan 0.000 0.450 214 V N 5.905 125.952 119.914 0.223 0.000 2.350 214 V HA 0.473 4.593 4.120 0.000 0.000 0.276 214 V C -0.187 176.075 176.094 0.280 0.000 1.028 214 V CA -0.527 61.904 62.300 0.219 0.000 0.860 214 V CB 0.334 32.242 31.823 0.141 0.000 0.990 214 V HN 0.661 nan 8.190 nan 0.000 0.453 215 F N 2.304 122.291 119.950 0.063 0.000 2.664 215 F HA 0.647 5.174 4.527 0.000 0.000 0.317 215 F C -0.511 175.326 175.800 0.062 0.000 1.108 215 F CA -1.219 56.817 58.000 0.060 0.000 0.957 215 F CB 1.891 40.926 39.000 0.058 0.000 1.365 215 F HN 0.252 nan 8.300 nan 0.000 0.475 216 N N 2.596 121.281 118.700 -0.026 0.000 2.521 216 N HA 0.117 4.857 4.740 0.000 0.000 0.236 216 N C 0.490 175.915 175.510 -0.143 0.000 1.067 216 N CA -0.228 52.750 53.050 -0.119 0.000 0.939 216 N CB 1.197 39.705 38.487 0.035 0.000 1.201 216 N HN 0.941 nan 8.380 nan 0.000 0.511 217 M N 3.126 122.470 119.600 -0.426 0.000 2.213 217 M HA 0.075 4.555 4.480 0.000 0.000 0.263 217 M C 1.712 178.008 176.300 -0.006 0.000 1.062 217 M CA 1.411 56.610 55.300 -0.168 0.000 1.105 217 M CB -0.607 31.845 32.600 -0.246 0.000 1.385 217 M HN 0.513 nan 8.290 nan 0.000 0.417 218 G N -0.019 108.760 108.800 -0.034 0.000 2.462 218 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 218 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 218 G C 0.629 175.548 174.900 0.031 0.000 1.121 218 G CA 0.291 45.392 45.100 0.002 0.000 0.758 218 G HN 0.426 nan 8.290 nan 0.000 0.559 219 K N 1.784 122.215 120.400 0.051 0.000 2.383 219 K HA 0.218 4.539 4.320 0.000 0.000 0.286 219 K C -2.471 174.179 176.600 0.084 0.000 1.051 219 K CA -1.413 54.915 56.287 0.069 0.000 0.974 219 K CB 1.003 33.556 32.500 0.088 0.000 0.968 219 K HN 0.090 nan 8.250 nan 0.000 0.475 220 P HA 0.043 nan 4.420 nan 0.000 0.275 220 P C 0.698 178.037 177.300 0.065 0.000 1.227 220 P CA 0.164 63.303 63.100 0.064 0.000 0.781 220 P CB 1.045 32.773 31.700 0.045 0.000 0.906 221 G N 1.823 110.662 108.800 0.066 0.000 2.253 221 G HA2 -0.361 3.599 3.960 0.000 0.000 0.251 221 G HA3 -0.361 3.599 3.960 0.000 0.000 0.251 221 G C 1.212 176.152 174.900 0.067 0.000 0.998 221 G CA 0.562 45.696 45.100 0.055 0.000 0.621 221 G HN 0.684 nan 8.290 nan 0.000 0.524 222 A N -0.038 122.850 122.820 0.114 0.000 1.902 222 A HA 0.311 4.631 4.320 0.000 0.000 0.217 222 A C 2.375 180.009 177.584 0.083 0.000 1.181 222 A CA 2.298 54.429 52.037 0.157 0.000 0.623 222 A CB -0.325 18.848 19.000 0.288 0.000 0.818 222 A HN 1.334 nan 8.150 nan 0.000 0.443 223 L N -0.157 121.137 121.223 0.119 0.000 2.046 223 L HA -0.130 4.210 4.340 0.000 0.000 0.208 223 L C 2.418 179.228 176.870 -0.100 0.000 1.077 223 L CA 2.356 57.151 54.840 -0.074 0.000 0.747 223 L CB -0.593 41.527 42.059 0.102 0.000 0.896 223 L HN 0.440 nan 8.230 nan 0.000 0.432 224 R N -0.991 119.498 120.500 -0.019 0.000 2.066 224 R HA -0.167 4.174 4.340 0.000 0.000 0.232 224 R C 2.303 178.583 176.300 -0.033 0.000 1.131 224 R CA 1.826 57.916 56.100 -0.018 0.000 0.955 224 R CB -0.218 30.084 30.300 0.003 0.000 0.851 224 R HN 0.565 nan 8.270 nan 0.000 0.432 225 Q N -0.363 119.421 119.800 -0.026 0.000 2.096 225 Q HA -0.150 4.191 4.340 0.000 0.000 0.204 225 Q C 2.128 178.094 176.000 -0.056 0.000 0.982 225 Q CA 1.707 57.494 55.803 -0.027 0.000 0.850 225 Q CB 0.010 28.749 28.738 0.001 0.000 0.901 225 Q HN 0.207 nan 8.270 nan 0.000 0.422 226 V N 0.035 119.879 119.914 -0.117 0.000 2.427 226 V HA -0.184 3.936 4.120 0.000 0.000 0.248 226 V C 2.028 178.099 176.094 -0.038 0.000 1.051 226 V CA 1.311 63.520 62.300 -0.151 0.000 1.048 226 V CB -0.098 31.439 31.823 -0.476 0.000 0.666 226 V HN 0.185 nan 8.190 nan 0.000 0.456 227 V N 0.393 120.287 119.914 -0.033 0.000 3.129 227 V HA -0.074 4.046 4.120 0.000 0.000 0.259 227 V C 2.091 178.154 176.094 -0.052 0.000 1.116 227 V CA 1.860 64.204 62.300 0.072 0.000 1.127 227 V CB -0.405 31.463 31.823 0.075 0.000 0.742 227 V HN 0.789 nan 8.190 nan 0.000 0.474 228 T N -2.841 111.671 114.554 -0.070 0.000 3.085 228 T HA 0.582 4.932 4.350 0.000 0.000 0.264 228 T C 0.508 175.150 174.700 -0.098 0.000 1.019 228 T CA 0.384 62.433 62.100 -0.085 0.000 0.910 228 T CB 0.692 69.531 68.868 -0.048 0.000 1.059 228 T HN 0.531 nan 8.240 nan 0.000 0.542 229 G N -0.307 108.428 108.800 -0.109 0.000 2.506 229 G HA2 0.441 4.401 3.960 0.000 0.000 0.292 229 G HA3 0.441 4.401 3.960 0.000 0.000 0.292 229 G C -0.158 174.697 174.900 -0.075 0.000 1.425 229 G CA -0.300 44.747 45.100 -0.088 0.000 0.788 229 G HN -0.084 nan 8.290 nan 0.000 0.490 230 T N 0.131 114.654 114.554 -0.051 0.000 3.022 230 T HA 0.147 4.497 4.350 0.000 0.000 0.250 230 T C 1.647 176.345 174.700 -0.003 0.000 1.060 230 T CA 0.707 62.791 62.100 -0.027 0.000 1.013 230 T CB 0.218 69.069 68.868 -0.029 0.000 0.982 230 T HN 0.407 nan 8.240 nan 0.000 0.508 231 E N 1.197 121.394 120.200 -0.005 0.000 2.190 231 E HA 0.097 4.447 4.350 0.000 0.000 0.191 231 E C 0.726 177.337 176.600 0.018 0.000 0.978 231 E CA 0.434 56.837 56.400 0.005 0.000 0.839 231 E CB 0.212 29.912 29.700 0.000 0.000 0.787 231 E HN 0.445 nan 8.360 nan 0.000 0.473 232 E N 0.919 121.133 120.200 0.023 0.000 2.316 232 E HA 0.293 4.643 4.350 0.000 0.000 0.275 232 E C 0.577 177.223 176.600 0.076 0.000 1.029 232 E CA 0.377 56.806 56.400 0.048 0.000 0.871 232 E CB 1.058 30.785 29.700 0.044 0.000 1.022 232 E HN 0.228 nan 8.360 nan 0.000 0.418 233 G N 3.146 112.005 108.800 0.098 0.000 2.642 233 G HA2 -0.226 3.734 3.960 0.000 0.000 0.231 233 G HA3 -0.226 3.734 3.960 0.000 0.000 0.231 233 G C -0.484 174.462 174.900 0.077 0.000 1.338 233 G CA -0.258 44.916 45.100 0.123 0.000 0.883 233 G HN 0.513 nan 8.290 nan 0.000 0.570 234 T N 0.991 115.601 114.554 0.094 0.000 2.807 234 T HA 0.658 5.008 4.350 0.000 0.000 0.279 234 T C -0.013 174.740 174.700 0.088 0.000 0.993 234 T CA 0.151 62.298 62.100 0.077 0.000 0.970 234 T CB 1.642 70.556 68.868 0.076 0.000 0.950 234 T HN 0.765 nan 8.240 nan 0.000 0.441 235 T N 3.755 118.349 114.554 0.067 0.000 2.767 235 T HA 0.577 4.927 4.350 0.000 0.000 0.284 235 T C -0.188 174.524 174.700 0.020 0.000 0.973 235 T CA -0.438 61.696 62.100 0.057 0.000 0.996 235 T CB 0.303 69.203 68.868 0.052 0.000 0.927 235 T HN 0.319 nan 8.240 nan 0.000 0.456 236 I N 4.118 124.695 120.570 0.012 0.000 2.389 236 I HA 0.565 4.736 4.170 0.000 0.000 0.288 236 I C 0.308 176.283 176.117 -0.237 0.000 0.999 236 I CA -0.335 60.923 61.300 -0.070 0.000 1.129 236 I CB 0.984 39.026 38.000 0.070 0.000 1.288 236 I HN 0.872 nan 8.210 nan 0.000 0.444 237 C N 1.678 120.692 119.300 -0.477 0.000 3.336 237 C HA 0.638 5.099 4.460 0.000 0.000 0.339 237 C C -0.243 174.277 174.990 -0.783 0.000 1.468 237 C CA -1.107 57.555 59.018 -0.592 0.000 1.287 237 C CB 1.206 28.849 27.740 -0.161 0.000 1.682 237 C HN 0.833 nan 8.230 nan 0.000 0.451 238 E N 0.813 120.804 120.200 -0.348 0.000 2.366 238 E HA 0.434 4.784 4.350 0.000 0.000 0.266 238 E C 0.851 177.433 176.600 -0.029 0.000 1.015 238 E CA 0.498 56.858 56.400 -0.067 0.000 0.906 238 E CB 0.576 30.329 29.700 0.088 0.000 0.979 238 E HN 1.006 nan 8.360 nan 0.000 0.443 239 G N 3.064 111.896 108.800 0.054 0.000 2.630 239 G HA2 -0.156 3.804 3.960 0.000 0.000 0.236 239 G HA3 -0.156 3.804 3.960 0.000 0.000 0.236 239 G C 0.790 175.686 174.900 -0.007 0.000 1.248 239 G CA 0.070 45.235 45.100 0.108 0.000 0.844 239 G HN 0.917 nan 8.290 nan 0.000 0.588 240 H N 0.227 119.310 119.070 0.021 0.000 2.545 240 H HA -0.116 4.440 4.556 0.000 0.000 0.282 240 H C 1.429 176.706 175.328 -0.085 0.000 1.020 240 H CA 1.521 57.543 56.048 -0.044 0.000 1.243 240 H CB -0.328 29.433 29.762 -0.002 0.000 1.377 240 H HN 0.787 nan 8.280 nan 0.000 0.581 241 H N -0.098 118.515 119.070 -0.762 0.000 2.539 241 H HA 0.061 4.618 4.556 0.000 0.000 0.267 241 H C 0.828 175.882 175.328 -0.456 0.000 0.982 241 H CA 0.202 55.850 56.048 -0.667 0.000 1.146 241 H CB -0.388 28.941 29.762 -0.721 0.000 1.382 241 H HN 0.539 nan 8.280 nan 0.000 0.577 242 H N 0.867 119.680 119.070 -0.429 0.000 2.418 242 H HA 0.096 4.653 4.556 0.000 0.000 0.300 242 H C 0.693 175.983 175.328 -0.063 0.000 1.041 242 H CA 0.978 56.883 56.048 -0.237 0.000 1.364 242 H CB 0.603 30.218 29.762 -0.245 0.000 1.439 242 H HN 0.618 nan 8.280 nan 0.000 0.540 243 H N -2.107 117.031 119.070 0.114 0.000 2.948 243 H HA 0.173 4.729 4.556 0.000 0.000 0.315 243 H C 0.012 175.463 175.328 0.204 0.000 1.360 243 H CA -0.649 55.468 56.048 0.115 0.000 1.125 243 H CB 1.186 30.997 29.762 0.080 0.000 1.844 243 H HN -0.112 nan 8.280 nan 0.000 0.529 244 H N -0.235 118.977 119.070 0.236 0.000 2.294 244 H HA 0.112 4.668 4.556 0.000 0.000 0.306 244 H C 0.514 175.874 175.328 0.054 0.000 1.065 244 H CA 1.451 57.527 56.048 0.046 0.000 1.343 244 H CB 0.029 29.737 29.762 -0.090 0.000 1.396 244 H HN 0.464 nan 8.280 nan 0.000 0.506 245 H N 0.000 119.318 119.070 0.414 0.000 2.539 245 H HA 0.000 4.556 4.556 0.000 0.000 0.296 245 H CA 0.000 56.198 56.048 0.250 0.000 1.023 245 H CB 0.000 29.834 29.762 0.121 0.000 1.292 245 H HN 0.000 nan 8.280 nan 0.000 0.496