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 1vsp_1_T DATA FIRST_RESID 1 DATA SEQUENCE MEYRLKAYYR EGEKPSALRR AGKLPGVMYN RHLNRKVYVD LVEFDKVFRQ DATA SEQUENCE ASIHHVIVLE LPDGQSLPTL VRQVNLDKRR RRPEHVDFFV LSDEPVEMYV DATA SEQUENCE PLRFVGTPAG VRAGGVLQEI HRDILVKVSP RNIPEFIEVD VSGLEIGDSL DATA SEQUENCE HASDLKLPPG VELAVSPEET IAAVVPPEDV EKLAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.963 176.300 -0.562 0.000 1.140 1 M CA 0.000 54.824 55.300 -0.794 0.000 0.988 1 M CB 0.000 31.998 32.600 -1.003 0.000 1.302 2 E N 1.785 121.836 120.200 -0.248 0.000 2.037 2 E HA 0.077 4.427 4.350 -0.000 0.000 0.253 2 E C -1.230 175.515 176.600 0.242 0.000 1.265 2 E CA 0.521 56.907 56.400 -0.023 0.000 0.972 2 E CB 0.045 29.739 29.700 -0.009 0.000 1.054 2 E HN 0.621 nan 8.360 nan 0.000 0.432 3 Y N 1.549 121.823 120.300 -0.043 0.000 2.360 3 Y HA 0.292 4.842 4.550 -0.000 0.000 0.337 3 Y C 0.761 176.663 175.900 0.004 0.000 1.039 3 Y CA -1.351 56.736 58.100 -0.020 0.000 1.109 3 Y CB 1.426 39.878 38.460 -0.013 0.000 1.201 3 Y HN 0.215 nan 8.280 nan 0.000 0.458 4 R N 3.622 124.147 120.500 0.042 0.000 2.296 4 R HA 0.299 4.639 4.340 -0.000 0.000 0.323 4 R C -1.263 175.053 176.300 0.027 0.000 1.067 4 R CA -0.048 56.057 56.100 0.009 0.000 0.946 4 R CB 0.253 30.522 30.300 -0.052 0.000 0.991 4 R HN 0.365 nan 8.270 nan 0.000 0.448 5 L N 3.305 124.566 121.223 0.064 0.000 2.408 5 L HA 0.398 4.738 4.340 -0.000 0.000 0.268 5 L C -0.084 176.839 176.870 0.088 0.000 0.986 5 L CA -0.837 54.058 54.840 0.092 0.000 0.820 5 L CB 1.966 44.108 42.059 0.138 0.000 1.303 5 L HN 0.567 nan 8.230 nan 0.000 0.411 6 K N 1.693 122.156 120.400 0.104 0.000 2.436 6 K HA 0.460 4.780 4.320 -0.000 0.000 0.275 6 K C -0.121 176.561 176.600 0.136 0.000 0.999 6 K CA -0.012 56.308 56.287 0.055 0.000 0.980 6 K CB 0.837 33.392 32.500 0.091 0.000 0.919 6 K HN 0.703 nan 8.250 nan 0.000 0.484 7 A N 3.118 125.886 122.820 -0.086 0.000 2.371 7 A HA 0.607 4.927 4.320 -0.000 0.000 0.311 7 A C -1.638 175.841 177.584 -0.175 0.000 1.068 7 A CA -0.725 51.338 52.037 0.042 0.000 0.744 7 A CB 0.662 19.663 19.000 0.002 0.000 1.239 7 A HN 0.564 nan 8.150 nan 0.000 0.435 8 Y N 0.013 120.340 120.300 0.045 0.000 2.446 8 Y HA 0.507 5.057 4.550 -0.000 0.000 0.345 8 Y C -0.100 175.805 175.900 0.008 0.000 0.984 8 Y CA -0.918 57.214 58.100 0.054 0.000 1.058 8 Y CB 1.233 39.811 38.460 0.198 0.000 1.220 8 Y HN 0.697 nan 8.280 nan 0.000 0.455 9 Y N 2.460 122.711 120.300 -0.082 0.000 2.480 9 Y HA 0.701 5.251 4.550 -0.000 0.000 0.323 9 Y C 0.518 176.163 175.900 -0.425 0.000 1.267 9 Y CA -0.771 57.204 58.100 -0.208 0.000 1.336 9 Y CB 1.803 40.194 38.460 -0.115 0.000 1.361 9 Y HN 0.756 nan 8.280 nan 0.000 0.518 10 R N 0.457 120.761 120.500 -0.328 0.000 3.123 10 R HA 0.397 4.737 4.340 -0.000 0.000 0.268 10 R C -2.134 174.004 176.300 -0.271 0.000 0.962 10 R CA -0.926 54.969 56.100 -0.341 0.000 0.826 10 R CB 1.343 31.312 30.300 -0.551 0.000 1.532 10 R HN 0.475 nan 8.270 nan 0.000 0.445 11 E N -0.626 119.484 120.200 -0.151 0.000 2.433 11 E HA 0.419 4.769 4.350 -0.000 0.000 0.273 11 E C -0.668 175.902 176.600 -0.051 0.000 0.950 11 E CA -0.512 55.822 56.400 -0.109 0.000 0.796 11 E CB 1.931 31.589 29.700 -0.070 0.000 1.330 11 E HN 0.805 nan 8.360 nan 0.000 0.455 12 G N 2.152 110.929 108.800 -0.039 0.000 2.819 12 G HA2 0.034 3.994 3.960 -0.000 0.000 0.272 12 G HA3 0.034 3.994 3.960 -0.000 0.000 0.272 12 G C -0.045 174.860 174.900 0.008 0.000 0.701 12 G CA 0.104 45.198 45.100 -0.009 0.000 2.095 12 G HN 0.375 nan 8.290 nan 0.000 0.577 13 E N -0.009 120.209 120.200 0.030 0.000 4.495 13 E HA 0.218 4.568 4.350 -0.000 0.000 0.377 13 E C 0.018 176.637 176.600 0.033 0.000 1.395 13 E CA -0.558 55.866 56.400 0.040 0.000 2.229 13 E CB 0.403 30.147 29.700 0.073 0.000 1.608 13 E HN 0.073 nan 8.360 nan 0.000 0.797 14 K N 1.605 122.022 120.400 0.029 0.000 2.268 14 K HA 0.161 4.481 4.320 -0.000 0.000 0.276 14 K C -2.213 174.385 176.600 -0.003 0.000 1.080 14 K CA -1.886 54.405 56.287 0.007 0.000 0.910 14 K CB 0.935 33.434 32.500 -0.002 0.000 1.163 14 K HN 0.017 nan 8.250 nan 0.000 0.465 15 P HA -0.192 nan 4.420 nan 0.000 0.210 15 P C 0.696 177.951 177.300 -0.075 0.000 1.185 15 P CA 1.304 64.370 63.100 -0.057 0.000 0.924 15 P CB 0.191 31.831 31.700 -0.099 0.000 0.786 16 S N -0.499 115.159 115.700 -0.069 0.000 2.409 16 S HA -0.298 4.172 4.470 -0.000 0.000 0.237 16 S C 1.974 176.538 174.600 -0.059 0.000 1.060 16 S CA 1.747 59.909 58.200 -0.064 0.000 1.052 16 S CB -1.201 61.971 63.200 -0.047 0.000 0.871 16 S HN 0.266 nan 8.310 nan 0.000 0.465 17 A N 0.674 123.462 122.820 -0.053 0.000 1.935 17 A HA 0.188 4.508 4.320 -0.000 0.000 0.214 17 A C 2.077 179.612 177.584 -0.082 0.000 1.178 17 A CA 0.719 52.724 52.037 -0.054 0.000 0.640 17 A CB -0.409 18.568 19.000 -0.039 0.000 0.825 17 A HN 0.459 nan 8.150 nan 0.000 0.447 18 L N 0.030 121.190 121.223 -0.105 0.000 2.044 18 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 18 L C 2.547 179.318 176.870 -0.165 0.000 1.075 18 L CA 1.347 56.079 54.840 -0.180 0.000 0.747 18 L CB -0.564 41.352 42.059 -0.238 0.000 0.903 18 L HN 0.434 nan 8.230 nan 0.000 0.435 19 R N 1.738 122.161 120.500 -0.128 0.000 2.313 19 R HA -0.042 4.298 4.340 -0.000 0.000 0.199 19 R C 1.807 178.060 176.300 -0.079 0.000 0.958 19 R CA 0.654 56.691 56.100 -0.106 0.000 1.047 19 R CB -0.330 29.903 30.300 -0.111 0.000 0.955 19 R HN 0.428 nan 8.270 nan 0.000 0.481 20 R N 0.285 120.741 120.500 -0.074 0.000 2.112 20 R HA 0.276 4.616 4.340 -0.000 0.000 0.216 20 R C 2.097 178.367 176.300 -0.049 0.000 1.080 20 R CA 1.122 57.190 56.100 -0.054 0.000 0.996 20 R CB -0.863 29.409 30.300 -0.047 0.000 0.902 20 R HN 0.075 nan 8.270 nan 0.000 0.449 21 A N -0.223 122.559 122.820 -0.063 0.000 1.855 21 A HA 0.317 4.637 4.320 -0.000 0.000 0.215 21 A C 2.015 179.567 177.584 -0.054 0.000 1.191 21 A CA 1.521 53.523 52.037 -0.058 0.000 0.613 21 A CB -0.734 18.222 19.000 -0.073 0.000 0.829 21 A HN 0.628 nan 8.150 nan 0.000 0.442 22 G N -2.232 106.526 108.800 -0.071 0.000 3.655 22 G HA2 0.011 3.971 3.960 -0.000 0.000 0.219 22 G HA3 0.011 3.971 3.960 -0.000 0.000 0.219 22 G C 0.120 174.972 174.900 -0.081 0.000 0.933 22 G CA -0.082 44.985 45.100 -0.055 0.000 0.856 22 G HN 0.301 nan 8.290 nan 0.000 0.523 23 K N 1.551 121.862 120.400 -0.147 0.000 2.412 23 K HA 0.375 4.695 4.320 -0.000 0.000 0.284 23 K C -0.071 176.419 176.600 -0.183 0.000 1.046 23 K CA 0.143 56.294 56.287 -0.226 0.000 0.999 23 K CB 0.727 32.981 32.500 -0.410 0.000 0.941 23 K HN 0.224 nan 8.250 nan 0.000 0.474 24 L N 6.543 127.703 121.223 -0.105 0.000 2.261 24 L HA 0.324 4.664 4.340 -0.000 0.000 0.289 24 L C -2.291 174.605 176.870 0.043 0.000 1.059 24 L CA -2.204 52.614 54.840 -0.036 0.000 0.816 24 L CB 0.593 42.650 42.059 -0.004 0.000 1.191 24 L HN 0.330 nan 8.230 nan 0.000 0.431 25 P HA 0.669 nan 4.420 nan 0.000 0.284 25 P C -0.208 177.254 177.300 0.271 0.000 1.287 25 P CA -0.431 62.799 63.100 0.217 0.000 0.824 25 P CB 1.792 33.594 31.700 0.171 0.000 1.180 26 G N -1.609 107.364 108.800 0.288 0.000 2.489 26 G HA2 0.457 4.417 3.960 -0.000 0.000 0.305 26 G HA3 0.457 4.417 3.960 -0.000 0.000 0.305 26 G C -1.915 173.024 174.900 0.065 0.000 1.311 26 G CA -0.477 44.743 45.100 0.200 0.000 0.813 26 G HN 0.326 nan 8.290 nan 0.000 0.480 27 V N 1.060 120.925 119.914 -0.080 0.000 2.347 27 V HA 0.593 4.713 4.120 -0.000 0.000 0.280 27 V C 0.026 176.188 176.094 0.112 0.000 1.021 27 V CA -0.379 61.910 62.300 -0.018 0.000 0.847 27 V CB 0.791 32.553 31.823 -0.103 0.000 0.990 27 V HN 0.885 nan 8.190 nan 0.000 0.444 28 M N 6.380 126.022 119.600 0.069 0.000 2.508 28 M HA 0.921 5.401 4.480 -0.000 0.000 0.327 28 M C -0.796 175.729 176.300 0.375 0.000 1.160 28 M CA -0.512 54.758 55.300 -0.051 0.000 0.980 28 M CB 1.509 33.862 32.600 -0.412 0.000 1.693 28 M HN 0.689 nan 8.290 nan 0.000 0.452 29 Y N -1.075 119.346 120.300 0.201 0.000 3.035 29 Y HA 0.689 5.239 4.550 -0.000 0.000 0.388 29 Y C -1.919 174.191 175.900 0.350 0.000 1.268 29 Y CA -1.396 56.855 58.100 0.252 0.000 1.128 29 Y CB 0.610 39.187 38.460 0.195 0.000 1.820 29 Y HN 1.043 nan 8.280 nan 0.000 0.432 30 N N -0.104 118.821 118.700 0.374 0.000 2.902 30 N HA 0.287 5.027 4.740 -0.000 0.000 0.268 30 N C -0.650 175.188 175.510 0.547 0.000 1.450 30 N CA -0.875 52.376 53.050 0.335 0.000 0.819 30 N CB 1.448 40.008 38.487 0.122 0.000 1.540 30 N HN 0.881 nan 8.380 nan 0.000 0.545 31 R N -1.109 119.698 120.500 0.513 0.000 2.346 31 R HA 0.203 4.543 4.340 -0.000 0.000 0.208 31 R C -0.189 175.947 176.300 -0.273 0.000 1.052 31 R CA 1.052 57.198 56.100 0.077 0.000 1.116 31 R CB -0.765 29.496 30.300 -0.066 0.000 1.003 31 R HN 0.601 nan 8.270 nan 0.000 0.482 32 H N -1.508 117.678 119.070 0.193 0.000 3.067 32 H HA 0.334 4.890 4.556 -0.000 0.000 0.241 32 H C -0.695 174.699 175.328 0.111 0.000 0.961 32 H CA -0.144 55.977 56.048 0.123 0.000 1.123 32 H CB 0.745 30.561 29.762 0.090 0.000 1.448 32 H HN 0.121 nan 8.280 nan 0.000 0.457 33 L N 0.820 122.193 121.223 0.250 0.000 2.445 33 L HA 0.498 4.838 4.340 -0.000 0.000 0.262 33 L C -1.818 175.166 176.870 0.190 0.000 0.974 33 L CA -0.709 54.237 54.840 0.176 0.000 0.822 33 L CB 2.182 44.325 42.059 0.141 0.000 1.339 33 L HN 0.055 nan 8.230 nan 0.000 0.409 34 N N 3.482 122.252 118.700 0.117 0.000 2.518 34 N HA 0.662 5.402 4.740 -0.000 0.000 0.254 34 N C -1.082 174.451 175.510 0.038 0.000 0.979 34 N CA -0.652 52.450 53.050 0.088 0.000 0.930 34 N CB 1.541 40.031 38.487 0.005 0.000 1.152 34 N HN 0.481 nan 8.380 nan 0.000 0.505 35 R N 1.024 121.550 120.500 0.043 0.000 2.873 35 R HA 0.508 4.848 4.340 -0.000 0.000 0.264 35 R C -0.632 175.641 176.300 -0.045 0.000 1.026 35 R CA -0.968 55.113 56.100 -0.031 0.000 1.002 35 R CB 1.570 31.831 30.300 -0.065 0.000 1.174 35 R HN 0.449 nan 8.270 nan 0.000 0.488 36 K N 0.739 121.081 120.400 -0.097 0.000 2.345 36 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 36 K C -0.617 175.902 176.600 -0.134 0.000 0.934 36 K CA -0.786 55.455 56.287 -0.077 0.000 0.801 36 K CB 1.994 34.468 32.500 -0.042 0.000 1.137 36 K HN 0.398 nan 8.250 nan 0.000 0.424 37 V N -1.334 118.526 119.914 -0.090 0.000 3.130 37 V HA 0.672 4.792 4.120 -0.000 0.000 0.308 37 V C -1.774 174.310 176.094 -0.017 0.000 1.413 37 V CA -0.998 61.210 62.300 -0.153 0.000 1.053 37 V CB 1.246 33.020 31.823 -0.082 0.000 1.075 37 V HN 0.927 nan 8.190 nan 0.000 0.465 38 Y N -1.444 118.914 120.300 0.095 0.000 2.689 38 Y HA 0.989 5.539 4.550 -0.000 0.000 0.333 38 Y C -0.751 175.210 175.900 0.100 0.000 1.190 38 Y CA -0.909 57.236 58.100 0.074 0.000 1.063 38 Y CB 0.758 39.241 38.460 0.038 0.000 1.294 38 Y HN 0.653 nan 8.280 nan 0.000 0.466 39 V N -0.891 119.225 119.914 0.337 0.000 4.821 39 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 39 V C -1.467 174.525 176.094 -0.171 0.000 1.525 39 V CA -0.494 61.865 62.300 0.098 0.000 0.847 39 V CB 1.366 33.323 31.823 0.223 0.000 1.269 39 V HN 0.788 nan 8.190 nan 0.000 0.454 40 D N -0.844 119.476 120.400 -0.134 0.000 2.433 40 D HA 0.575 5.215 4.640 -0.000 0.000 0.236 40 D C 0.320 176.659 176.300 0.064 0.000 1.026 40 D CA -0.500 53.431 54.000 -0.115 0.000 0.884 40 D CB 1.805 42.513 40.800 -0.153 0.000 1.384 40 D HN 0.355 nan 8.370 nan 0.000 0.477 41 L N 1.879 123.137 121.223 0.058 0.000 1.877 41 L HA -0.071 4.269 4.340 -0.000 0.000 0.239 41 L C 2.289 179.284 176.870 0.209 0.000 1.081 41 L CA 0.818 55.748 54.840 0.151 0.000 0.878 41 L CB -1.954 40.154 42.059 0.081 0.000 0.909 41 L HN 0.325 nan 8.230 nan 0.000 0.434 42 V N 0.236 120.214 119.914 0.106 0.000 2.280 42 V HA -0.410 3.710 4.120 -0.000 0.000 0.258 42 V C 2.815 178.914 176.094 0.008 0.000 1.081 42 V CA 2.471 64.793 62.300 0.037 0.000 1.070 42 V CB -1.111 30.724 31.823 0.019 0.000 0.666 42 V HN 0.835 nan 8.190 nan 0.000 0.450 43 E N 0.145 120.384 120.200 0.065 0.000 2.082 43 E HA -0.351 3.999 4.350 -0.000 0.000 0.215 43 E C 2.170 178.828 176.600 0.097 0.000 1.048 43 E CA 2.728 59.182 56.400 0.089 0.000 0.869 43 E CB -0.400 29.381 29.700 0.134 0.000 0.773 43 E HN 0.678 nan 8.360 nan 0.000 0.466 44 F N 1.718 121.740 119.950 0.121 0.000 2.065 44 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 44 F C 2.032 177.954 175.800 0.205 0.000 1.112 44 F CA 2.383 60.480 58.000 0.160 0.000 1.212 44 F CB -1.113 37.974 39.000 0.147 0.000 0.975 44 F HN 0.096 nan 8.300 nan 0.000 0.476 45 D N 0.624 120.157 120.400 -1.445 0.000 2.106 45 D HA -0.263 4.377 4.640 -0.000 0.000 0.191 45 D C 1.658 177.639 176.300 -0.531 0.000 0.997 45 D CA 2.272 55.509 54.000 -1.272 0.000 0.834 45 D CB -0.403 40.099 40.800 -0.497 0.000 0.956 45 D HN 0.574 nan 8.370 nan 0.000 0.448 46 K N -0.402 119.822 120.400 -0.293 0.000 2.790 46 K HA 0.095 4.415 4.320 -0.000 0.000 0.229 46 K C 0.308 176.845 176.600 -0.104 0.000 1.040 46 K CA 0.079 56.265 56.287 -0.169 0.000 1.211 46 K CB 0.798 33.244 32.500 -0.090 0.000 1.002 46 K HN 0.136 nan 8.250 nan 0.000 0.479 47 V N -0.084 119.765 119.914 -0.108 0.000 3.193 47 V HA -0.056 4.064 4.120 -0.000 0.000 0.237 47 V C 1.249 177.404 176.094 0.102 0.000 1.447 47 V CA -0.003 62.316 62.300 0.032 0.000 1.227 47 V CB -0.182 31.713 31.823 0.120 0.000 1.040 47 V HN 0.472 nan 8.190 nan 0.000 0.458 48 F N 2.950 122.879 119.950 -0.036 0.000 2.186 48 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 48 F C 1.879 177.716 175.800 0.062 0.000 1.090 48 F CA 1.440 59.487 58.000 0.079 0.000 1.307 48 F CB -0.434 38.675 39.000 0.182 0.000 1.019 48 F HN 0.003 nan 8.300 nan 0.000 0.489 49 R N 0.713 120.821 120.500 -0.654 0.000 2.346 49 R HA 0.065 4.405 4.340 -0.000 0.000 0.208 49 R C 0.338 176.504 176.300 -0.224 0.000 1.052 49 R CA 0.432 56.144 56.100 -0.646 0.000 1.116 49 R CB -0.525 29.406 30.300 -0.615 0.000 1.003 49 R HN 0.513 nan 8.270 nan 0.000 0.482 50 Q N -1.047 118.714 119.800 -0.066 0.000 2.713 50 Q HA 0.150 4.490 4.340 -0.000 0.000 0.231 50 Q C -0.958 175.086 176.000 0.073 0.000 0.637 50 Q CA 0.131 55.927 55.803 -0.011 0.000 1.047 50 Q CB 1.211 29.908 28.738 -0.069 0.000 1.464 50 Q HN 0.284 nan 8.270 nan 0.000 0.347 51 A N -1.414 121.552 122.820 0.243 0.000 2.408 51 A HA 0.133 4.453 4.320 -0.000 0.000 0.195 51 A C 1.043 178.796 177.584 0.281 0.000 2.215 51 A CA 0.526 52.725 52.037 0.270 0.000 1.224 51 A CB -0.132 18.974 19.000 0.176 0.000 0.924 51 A HN 0.228 nan 8.150 nan 0.000 0.450 52 S N 1.016 116.892 115.700 0.294 0.000 2.502 52 S HA -0.118 4.352 4.470 -0.000 0.000 0.219 52 S C 1.421 176.075 174.600 0.090 0.000 1.064 52 S CA 1.612 59.943 58.200 0.219 0.000 1.173 52 S CB -0.419 62.947 63.200 0.276 0.000 1.118 52 S HN 1.046 nan 8.310 nan 0.000 0.406 53 I N 0.847 121.387 120.570 -0.050 0.000 3.648 53 I HA 0.261 4.431 4.170 -0.000 0.000 0.305 53 I C 0.131 176.009 176.117 -0.398 0.000 1.345 53 I CA 0.517 61.707 61.300 -0.183 0.000 1.325 53 I CB -1.911 35.985 38.000 -0.172 0.000 1.188 53 I HN 0.200 nan 8.210 nan 0.000 0.460 54 H N -0.528 118.568 119.070 0.043 0.000 3.971 54 H HA 0.469 5.025 4.556 -0.000 0.000 0.370 54 H C -0.173 175.141 175.328 -0.023 0.000 1.647 54 H CA -0.695 55.350 56.048 -0.004 0.000 1.211 54 H CB 0.457 30.242 29.762 0.039 0.000 1.343 54 H HN 0.180 nan 8.280 nan 0.000 0.748 55 H N 1.050 120.197 119.070 0.128 0.000 2.822 55 H HA 0.045 4.601 4.556 -0.000 0.000 0.373 55 H C 0.428 175.769 175.328 0.021 0.000 1.223 55 H CA 0.193 56.249 56.048 0.013 0.000 1.436 55 H CB 0.919 30.639 29.762 -0.070 0.000 1.439 55 H HN 0.295 nan 8.280 nan 0.000 0.618 56 V N 1.235 121.280 119.914 0.219 0.000 3.287 56 V HA 0.123 4.243 4.120 -0.000 0.000 0.306 56 V C 0.456 176.605 176.094 0.091 0.000 1.103 56 V CA -0.399 61.965 62.300 0.107 0.000 1.159 56 V CB 0.406 32.271 31.823 0.070 0.000 1.036 56 V HN 0.473 nan 8.190 nan 0.000 0.487 57 I N 2.531 123.152 120.570 0.085 0.000 2.468 57 I HA 0.554 4.724 4.170 -0.000 0.000 0.285 57 I C -0.070 176.107 176.117 0.101 0.000 1.039 57 I CA -0.154 61.214 61.300 0.114 0.000 1.074 57 I CB 1.615 39.700 38.000 0.143 0.000 1.228 57 I HN 0.688 nan 8.210 nan 0.000 0.436 58 V N 6.856 126.831 119.914 0.102 0.000 3.083 58 V HA 0.506 4.626 4.120 -0.000 0.000 0.306 58 V C -0.315 175.831 176.094 0.086 0.000 1.077 58 V CA -0.592 61.753 62.300 0.076 0.000 1.073 58 V CB 1.373 33.229 31.823 0.056 0.000 1.081 58 V HN 0.404 nan 8.190 nan 0.000 0.474 59 L N 1.523 122.783 121.223 0.063 0.000 2.526 59 L HA 0.427 4.767 4.340 -0.000 0.000 0.263 59 L C -0.386 176.476 176.870 -0.014 0.000 0.943 59 L CA -0.495 54.377 54.840 0.052 0.000 0.859 59 L CB 1.981 44.102 42.059 0.103 0.000 1.313 59 L HN 0.610 nan 8.230 nan 0.000 0.406 60 E N 2.698 122.862 120.200 -0.060 0.000 2.070 60 E HA 0.225 4.575 4.350 -0.000 0.000 0.282 60 E C -0.664 175.827 176.600 -0.182 0.000 1.104 60 E CA -0.520 55.811 56.400 -0.115 0.000 0.876 60 E CB 1.491 31.112 29.700 -0.132 0.000 1.055 60 E HN 0.303 nan 8.360 nan 0.000 0.401 61 L N 6.284 127.395 121.223 -0.187 0.000 2.292 61 L HA 0.262 4.602 4.340 -0.000 0.000 0.284 61 L C -1.806 174.855 176.870 -0.349 0.000 1.065 61 L CA -1.707 52.946 54.840 -0.313 0.000 0.806 61 L CB 1.234 43.140 42.059 -0.255 0.000 1.175 61 L HN 0.174 nan 8.230 nan 0.000 0.431 62 P HA -0.236 nan 4.420 nan 0.000 0.217 62 P C 0.836 178.005 177.300 -0.218 0.000 1.158 62 P CA 1.772 64.662 63.100 -0.350 0.000 0.887 62 P CB 0.001 31.449 31.700 -0.419 0.000 0.792 63 D N -0.806 119.457 120.400 -0.228 0.000 2.203 63 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 63 D C 1.061 177.318 176.300 -0.072 0.000 0.997 63 D CA 1.781 55.734 54.000 -0.079 0.000 0.863 63 D CB -1.141 39.643 40.800 -0.027 0.000 0.928 63 D HN 0.337 nan 8.370 nan 0.000 0.458 64 G N 0.013 108.752 108.800 -0.102 0.000 2.978 64 G HA2 0.040 4.000 3.960 -0.000 0.000 0.193 64 G HA3 0.040 4.000 3.960 -0.000 0.000 0.193 64 G C -0.685 174.176 174.900 -0.065 0.000 1.038 64 G CA -0.045 45.009 45.100 -0.076 0.000 1.103 64 G HN 0.645 nan 8.290 nan 0.000 0.574 65 Q N -0.196 119.557 119.800 -0.077 0.000 2.736 65 Q HA 0.563 4.903 4.340 -0.000 0.000 0.273 65 Q C 0.402 176.367 176.000 -0.060 0.000 0.948 65 Q CA -0.215 55.554 55.803 -0.057 0.000 0.854 65 Q CB 0.626 29.337 28.738 -0.045 0.000 1.569 65 Q HN 0.428 nan 8.270 nan 0.000 0.405 66 S N 1.155 116.831 115.700 -0.040 0.000 2.534 66 S HA 0.376 4.846 4.470 -0.000 0.000 0.241 66 S C -0.447 174.146 174.600 -0.012 0.000 1.334 66 S CA 0.002 58.185 58.200 -0.027 0.000 0.978 66 S CB 0.142 63.333 63.200 -0.016 0.000 0.925 66 S HN 0.543 nan 8.310 nan 0.000 0.522 67 L N 2.062 123.291 121.223 0.011 0.000 3.390 67 L HA 0.236 4.576 4.340 -0.000 0.000 0.223 67 L C -2.978 173.913 176.870 0.036 0.000 0.985 67 L CA -0.801 54.063 54.840 0.039 0.000 1.289 67 L CB 1.593 43.703 42.059 0.085 0.000 1.682 67 L HN 0.356 nan 8.230 nan 0.000 0.675 68 P HA 0.279 nan 4.420 nan 0.000 0.277 68 P C -0.399 176.842 177.300 -0.098 0.000 1.354 68 P CA 0.388 63.470 63.100 -0.030 0.000 0.891 68 P CB 1.215 32.895 31.700 -0.033 0.000 1.058 69 T N 3.205 117.691 114.554 -0.113 0.000 2.816 69 T HA 0.704 5.054 4.350 -0.000 0.000 0.299 69 T C -1.648 172.926 174.700 -0.209 0.000 1.230 69 T CA -0.570 61.354 62.100 -0.293 0.000 1.007 69 T CB 1.079 69.565 68.868 -0.636 0.000 1.289 69 T HN 0.170 nan 8.240 nan 0.000 0.508 70 L N 1.428 122.475 121.223 -0.293 0.000 2.568 70 L HA 0.597 4.937 4.340 -0.000 0.000 0.257 70 L C -0.871 175.914 176.870 -0.143 0.000 1.024 70 L CA -1.175 53.586 54.840 -0.131 0.000 0.854 70 L CB 2.412 44.451 42.059 -0.032 0.000 1.460 70 L HN 0.435 nan 8.230 nan 0.000 0.409 71 V N 1.634 121.546 119.914 -0.004 0.000 2.530 71 V HA 0.271 4.391 4.120 -0.000 0.000 0.282 71 V C 0.803 176.928 176.094 0.052 0.000 1.048 71 V CA 0.028 62.359 62.300 0.052 0.000 0.997 71 V CB 1.357 33.250 31.823 0.116 0.000 0.987 71 V HN 0.726 nan 8.190 nan 0.000 0.477 72 R N 2.170 122.705 120.500 0.059 0.000 2.437 72 R HA 0.277 4.617 4.340 -0.000 0.000 0.257 72 R C -0.205 176.128 176.300 0.056 0.000 0.927 72 R CA 0.161 56.286 56.100 0.042 0.000 1.078 72 R CB 0.540 30.834 30.300 -0.010 0.000 1.161 72 R HN 0.829 nan 8.270 nan 0.000 0.529 73 Q N -0.308 119.539 119.800 0.078 0.000 2.320 73 Q HA 0.429 4.769 4.340 -0.000 0.000 0.272 73 Q C -1.790 174.239 176.000 0.048 0.000 1.023 73 Q CA -0.722 55.120 55.803 0.066 0.000 0.855 73 Q CB 3.374 32.165 28.738 0.088 0.000 1.367 73 Q HN -0.108 nan 8.270 nan 0.000 0.406 74 V N 1.354 121.277 119.914 0.014 0.000 2.971 74 V HA 0.573 4.693 4.120 -0.000 0.000 0.309 74 V C -1.140 174.937 176.094 -0.029 0.000 1.130 74 V CA -0.891 61.397 62.300 -0.020 0.000 0.964 74 V CB 2.536 34.328 31.823 -0.051 0.000 1.029 74 V HN 0.802 nan 8.190 nan 0.000 0.427 75 N N 2.030 120.708 118.700 -0.037 0.000 2.352 75 N HA 0.659 5.399 4.740 -0.000 0.000 0.291 75 N C -1.289 174.201 175.510 -0.033 0.000 1.040 75 N CA -0.582 52.455 53.050 -0.022 0.000 0.864 75 N CB 2.626 41.118 38.487 0.008 0.000 1.440 75 N HN 0.677 nan 8.380 nan 0.000 0.483 76 L N 1.280 122.484 121.223 -0.031 0.000 2.343 76 L HA 0.431 4.771 4.340 -0.000 0.000 0.275 76 L C -0.418 176.444 176.870 -0.013 0.000 1.056 76 L CA -0.481 54.341 54.840 -0.031 0.000 0.804 76 L CB 1.178 43.220 42.059 -0.029 0.000 1.203 76 L HN 0.527 nan 8.230 nan 0.000 0.440 77 D N 3.453 123.846 120.400 -0.012 0.000 2.344 77 D HA 0.029 4.669 4.640 -0.000 0.000 0.253 77 D C 1.153 177.453 176.300 -0.000 0.000 1.255 77 D CA -0.359 53.638 54.000 -0.006 0.000 0.894 77 D CB 0.874 41.669 40.800 -0.009 0.000 1.067 77 D HN 0.471 nan 8.370 nan 0.000 0.492 78 K N 4.971 125.371 120.400 -0.000 0.000 2.071 78 K HA -0.335 3.985 4.320 -0.000 0.000 0.217 78 K C 1.333 177.935 176.600 0.004 0.000 1.054 78 K CA 1.243 57.531 56.287 0.002 0.000 0.937 78 K CB -0.576 31.925 32.500 0.001 0.000 0.719 78 K HN 0.421 nan 8.250 nan 0.000 0.454 79 R N 1.818 122.320 120.500 0.003 0.000 2.196 79 R HA -0.187 4.153 4.340 -0.000 0.000 0.259 79 R C 1.858 178.164 176.300 0.010 0.000 1.154 79 R CA 2.379 58.482 56.100 0.005 0.000 0.976 79 R CB -0.561 29.741 30.300 0.003 0.000 0.888 79 R HN 0.761 nan 8.270 nan 0.000 0.453 80 R N -2.507 118.001 120.500 0.014 0.000 3.780 80 R HA 0.301 4.641 4.340 -0.000 0.000 0.170 80 R C 0.557 176.872 176.300 0.026 0.000 0.814 80 R CA -0.830 55.282 56.100 0.020 0.000 0.602 80 R CB 0.355 30.668 30.300 0.022 0.000 1.379 80 R HN -0.168 nan 8.270 nan 0.000 0.356 81 R N 0.953 121.476 120.500 0.037 0.000 2.552 81 R HA 0.295 4.635 4.340 -0.000 0.000 0.314 81 R C -0.603 175.737 176.300 0.066 0.000 1.041 81 R CA -0.141 55.989 56.100 0.051 0.000 1.076 81 R CB 0.342 30.678 30.300 0.061 0.000 1.290 81 R HN 0.327 nan 8.270 nan 0.000 0.563 82 R N 1.693 122.224 120.500 0.053 0.000 2.278 82 R HA 0.306 4.646 4.340 -0.000 0.000 0.322 82 R C -2.340 173.982 176.300 0.036 0.000 1.058 82 R CA -1.805 54.331 56.100 0.061 0.000 0.991 82 R CB 1.199 31.530 30.300 0.052 0.000 1.140 82 R HN 0.103 nan 8.270 nan 0.000 0.518 83 P HA -0.164 nan 4.420 nan 0.000 0.273 83 P C 0.085 177.361 177.300 -0.040 0.000 1.248 83 P CA 0.256 63.342 63.100 -0.023 0.000 0.817 83 P CB 0.688 32.346 31.700 -0.070 0.000 0.995 84 E N -1.653 118.513 120.200 -0.057 0.000 3.245 84 E HA 0.135 4.485 4.350 -0.000 0.000 0.225 84 E C -0.164 176.427 176.600 -0.014 0.000 1.199 84 E CA -0.419 55.956 56.400 -0.042 0.000 1.004 84 E CB 0.125 29.812 29.700 -0.021 0.000 3.119 84 E HN 0.414 nan 8.360 nan 0.000 0.560 85 H N 0.935 119.958 119.070 -0.078 0.000 2.467 85 H HA 0.456 5.012 4.556 -0.000 0.000 0.331 85 H C -0.429 174.855 175.328 -0.073 0.000 1.120 85 H CA -0.943 55.068 56.048 -0.062 0.000 1.270 85 H CB 1.727 31.471 29.762 -0.031 0.000 1.466 85 H HN 0.224 nan 8.280 nan 0.000 0.504 86 V N 1.320 121.278 119.914 0.074 0.000 2.966 86 V HA 0.523 4.643 4.120 -0.000 0.000 0.317 86 V C -0.716 175.337 176.094 -0.070 0.000 1.070 86 V CA -0.703 61.577 62.300 -0.034 0.000 1.008 86 V CB 1.987 33.801 31.823 -0.015 0.000 1.070 86 V HN 0.777 nan 8.190 nan 0.000 0.457 87 D N 1.601 122.023 120.400 0.037 0.000 2.756 87 D HA 0.749 5.389 4.640 -0.000 0.000 0.226 87 D C -1.088 175.381 176.300 0.283 0.000 1.186 87 D CA -0.041 54.045 54.000 0.143 0.000 0.845 87 D CB 2.393 43.266 40.800 0.121 0.000 1.610 87 D HN 0.884 nan 8.370 nan 0.000 0.465 88 F N 1.275 121.292 119.950 0.113 0.000 2.678 88 F HA 0.727 5.254 4.527 -0.000 0.000 0.308 88 F C -2.303 173.384 175.800 -0.188 0.000 1.118 88 F CA -1.126 56.880 58.000 0.010 0.000 0.959 88 F CB 1.622 40.644 39.000 0.037 0.000 1.305 88 F HN 0.338 nan 8.300 nan 0.000 0.443 89 F N 5.157 124.803 119.950 -0.506 0.000 2.596 89 F HA 0.574 5.101 4.527 -0.000 0.000 0.311 89 F C -1.077 174.288 175.800 -0.725 0.000 1.116 89 F CA -0.697 56.949 58.000 -0.590 0.000 0.957 89 F CB 1.502 40.255 39.000 -0.412 0.000 1.250 89 F HN 0.598 nan 8.300 nan 0.000 0.444 90 V N 5.064 124.240 119.914 -1.231 0.000 3.893 90 V HA 0.232 4.352 4.120 -0.000 0.000 0.284 90 V C -0.350 175.359 176.094 -0.642 0.000 1.040 90 V CA -0.064 61.720 62.300 -0.860 0.000 1.050 90 V CB 0.906 32.376 31.823 -0.589 0.000 1.209 90 V HN 0.642 nan 8.190 nan 0.000 0.457 91 L N 2.660 123.666 121.223 -0.362 0.000 2.353 91 L HA 0.351 4.691 4.340 -0.000 0.000 0.270 91 L C 0.165 176.965 176.870 -0.117 0.000 1.003 91 L CA 0.011 54.747 54.840 -0.173 0.000 0.862 91 L CB 1.318 43.315 42.059 -0.103 0.000 1.221 91 L HN 0.671 nan 8.230 nan 0.000 0.430 92 S N 0.746 116.411 115.700 -0.058 0.000 2.626 92 S HA 0.006 4.476 4.470 -0.000 0.000 0.257 92 S C 0.927 175.530 174.600 0.005 0.000 1.288 92 S CA -0.165 58.031 58.200 -0.008 0.000 0.980 92 S CB 0.977 64.223 63.200 0.077 0.000 0.975 92 S HN 0.763 nan 8.310 nan 0.000 0.577 93 D N 0.159 120.566 120.400 0.011 0.000 2.201 93 D HA -0.027 4.613 4.640 -0.000 0.000 0.209 93 D C -0.224 176.085 176.300 0.015 0.000 0.961 93 D CA 0.484 54.488 54.000 0.007 0.000 0.861 93 D CB -0.080 40.722 40.800 0.002 0.000 0.997 93 D HN 0.636 nan 8.370 nan 0.000 0.486 94 E N 2.657 122.874 120.200 0.028 0.000 2.311 94 E HA 0.058 4.408 4.350 -0.000 0.000 0.247 94 E C -2.193 174.420 176.600 0.022 0.000 1.215 94 E CA -1.164 55.253 56.400 0.027 0.000 0.957 94 E CB 0.241 29.965 29.700 0.040 0.000 1.020 94 E HN 0.235 nan 8.360 nan 0.000 0.461 95 P HA -0.217 nan 4.420 nan 0.000 0.265 95 P C -0.809 176.489 177.300 -0.004 0.000 1.132 95 P CA 0.579 63.677 63.100 -0.003 0.000 0.752 95 P CB 0.244 31.937 31.700 -0.012 0.000 0.728 96 V N -0.079 119.829 119.914 -0.009 0.000 3.102 96 V HA 0.798 4.918 4.120 -0.000 0.000 0.312 96 V C -0.345 175.723 176.094 -0.042 0.000 1.135 96 V CA -1.020 61.273 62.300 -0.013 0.000 1.022 96 V CB 2.374 34.212 31.823 0.026 0.000 1.056 96 V HN 0.632 nan 8.190 nan 0.000 0.436 97 E N 2.421 122.582 120.200 -0.064 0.000 2.359 97 E HA 0.833 5.183 4.350 -0.000 0.000 0.266 97 E C -0.960 175.571 176.600 -0.115 0.000 0.920 97 E CA -1.105 55.233 56.400 -0.105 0.000 0.788 97 E CB 2.842 32.453 29.700 -0.148 0.000 1.279 97 E HN 0.924 nan 8.360 nan 0.000 0.438 98 M N 1.247 120.759 119.600 -0.146 0.000 2.622 98 M HA 0.350 4.830 4.480 -0.000 0.000 0.276 98 M C -1.850 174.340 176.300 -0.183 0.000 1.265 98 M CA -0.797 54.431 55.300 -0.121 0.000 0.850 98 M CB 2.056 34.620 32.600 -0.060 0.000 1.720 98 M HN 0.692 nan 8.290 nan 0.000 0.465 99 Y N 2.874 123.131 120.300 -0.072 0.000 2.623 99 Y HA 0.317 4.867 4.550 -0.000 0.000 0.341 99 Y C 0.306 176.149 175.900 -0.094 0.000 1.292 99 Y CA -0.520 57.530 58.100 -0.083 0.000 1.840 99 Y CB -0.196 38.221 38.460 -0.072 0.000 1.865 99 Y HN 0.414 nan 8.280 nan 0.000 0.440 100 V N 1.116 121.029 119.914 -0.003 0.000 2.843 100 V HA 0.004 4.124 4.120 -0.000 0.000 0.305 100 V C -2.425 173.669 176.094 0.001 0.000 1.120 100 V CA -2.163 60.123 62.300 -0.024 0.000 1.254 100 V CB 0.082 31.888 31.823 -0.029 0.000 0.901 100 V HN 0.359 nan 8.190 nan 0.000 0.503 101 P HA 0.150 nan 4.420 nan 0.000 0.259 101 P C -0.343 176.934 177.300 -0.039 0.000 1.211 101 P CA -0.121 62.963 63.100 -0.027 0.000 0.810 101 P CB 0.180 31.910 31.700 0.051 0.000 0.815 102 L N 5.511 126.680 121.223 -0.089 0.000 2.505 102 L HA 0.076 4.416 4.340 -0.000 0.000 0.279 102 L C 0.547 177.256 176.870 -0.268 0.000 1.211 102 L CA 0.387 55.164 54.840 -0.106 0.000 1.059 102 L CB -0.795 41.227 42.059 -0.061 0.000 1.340 102 L HN 0.188 nan 8.230 nan 0.000 0.447 103 R N 5.231 125.607 120.500 -0.206 0.000 2.248 103 R HA 0.190 4.530 4.340 -0.000 0.000 0.337 103 R C -0.754 175.487 176.300 -0.097 0.000 1.085 103 R CA -0.446 55.481 56.100 -0.288 0.000 0.934 103 R CB 0.094 30.237 30.300 -0.261 0.000 1.034 103 R HN 0.453 nan 8.270 nan 0.000 0.465 104 F N 1.487 121.417 119.950 -0.033 0.000 2.467 104 F HA 0.414 4.941 4.527 -0.000 0.000 0.362 104 F C -0.025 175.754 175.800 -0.034 0.000 1.090 104 F CA -1.464 56.521 58.000 -0.024 0.000 1.202 104 F CB 0.263 39.253 39.000 -0.016 0.000 1.113 104 F HN -0.047 nan 8.300 nan 0.000 0.541 105 V N 2.470 122.500 119.914 0.192 0.000 2.808 105 V HA 0.929 5.049 4.120 -0.000 0.000 0.308 105 V C -0.007 176.114 176.094 0.045 0.000 1.099 105 V CA -0.313 62.043 62.300 0.094 0.000 0.920 105 V CB 1.457 33.318 31.823 0.063 0.000 1.014 105 V HN 1.376 nan 8.190 nan 0.000 0.425 106 G N 2.135 110.943 108.800 0.014 0.000 2.326 106 G HA2 0.338 4.298 3.960 -0.000 0.000 0.478 106 G HA3 0.338 4.298 3.960 -0.000 0.000 0.478 106 G C -0.463 174.427 174.900 -0.017 0.000 1.551 106 G CA -0.219 44.882 45.100 0.002 0.000 0.946 106 G HN 1.218 nan 8.290 nan 0.000 0.671 107 T N 0.609 115.154 114.554 -0.015 0.000 3.355 107 T HA 0.639 4.989 4.350 -0.000 0.000 0.376 107 T C -1.996 172.694 174.700 -0.016 0.000 1.683 107 T CA -1.557 60.530 62.100 -0.021 0.000 1.269 107 T CB 0.947 69.803 68.868 -0.019 0.000 1.158 107 T HN 0.364 nan 8.240 nan 0.000 0.703 108 P HA 0.146 nan 4.420 nan 0.000 0.266 108 P C 1.233 178.525 177.300 -0.014 0.000 1.186 108 P CA -0.010 63.082 63.100 -0.013 0.000 0.767 108 P CB 0.394 32.084 31.700 -0.016 0.000 0.820 109 A N 3.667 126.481 122.820 -0.010 0.000 1.940 109 A HA -0.221 4.099 4.320 -0.000 0.000 0.221 109 A C 2.346 179.923 177.584 -0.012 0.000 1.190 109 A CA 2.484 54.515 52.037 -0.009 0.000 0.647 109 A CB -1.844 17.152 19.000 -0.006 0.000 0.821 109 A HN 0.667 nan 8.150 nan 0.000 0.457 110 G N -1.009 107.783 108.800 -0.013 0.000 2.418 110 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.217 110 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.217 110 G C 1.428 176.316 174.900 -0.020 0.000 1.158 110 G CA 1.172 46.263 45.100 -0.015 0.000 0.771 110 G HN 0.394 nan 8.290 nan 0.000 0.545 111 V N 0.423 120.323 119.914 -0.024 0.000 2.809 111 V HA -0.007 4.113 4.120 -0.000 0.000 0.256 111 V C 2.540 178.618 176.094 -0.028 0.000 1.080 111 V CA 1.413 63.694 62.300 -0.032 0.000 1.102 111 V CB -0.351 31.448 31.823 -0.040 0.000 0.705 111 V HN 0.363 nan 8.190 nan 0.000 0.475 112 R N 0.471 120.958 120.500 -0.021 0.000 2.323 112 R HA 0.120 4.460 4.340 -0.000 0.000 0.198 112 R C 1.101 177.391 176.300 -0.016 0.000 0.988 112 R CA 0.834 56.923 56.100 -0.018 0.000 1.041 112 R CB 0.053 30.345 30.300 -0.013 0.000 0.926 112 R HN 0.469 nan 8.270 nan 0.000 0.476 113 A N -0.514 122.295 122.820 -0.017 0.000 2.610 113 A HA 0.361 4.681 4.320 -0.000 0.000 0.290 113 A C 0.422 177.996 177.584 -0.017 0.000 1.001 113 A CA 0.100 52.128 52.037 -0.015 0.000 1.004 113 A CB 0.559 19.552 19.000 -0.012 0.000 1.220 113 A HN 0.268 nan 8.150 nan 0.000 0.507 114 G N -0.362 108.425 108.800 -0.021 0.000 2.291 114 G HA2 0.071 4.031 3.960 -0.000 0.000 0.271 114 G HA3 0.071 4.031 3.960 -0.000 0.000 0.271 114 G C 0.681 175.566 174.900 -0.025 0.000 1.099 114 G CA 0.411 45.497 45.100 -0.023 0.000 0.919 114 G HN 1.368 nan 8.290 nan 0.000 0.496 115 G N -1.763 107.020 108.800 -0.029 0.000 2.504 115 G HA2 0.711 4.671 3.960 -0.000 0.000 0.257 115 G HA3 0.711 4.671 3.960 -0.000 0.000 0.257 115 G C -0.356 174.522 174.900 -0.036 0.000 1.451 115 G CA 0.037 45.119 45.100 -0.029 0.000 1.059 115 G HN 1.227 nan 8.290 nan 0.000 0.550 116 V N 0.320 120.211 119.914 -0.038 0.000 2.737 116 V HA 0.344 4.464 4.120 -0.000 0.000 0.298 116 V C -0.416 175.650 176.094 -0.047 0.000 1.163 116 V CA -0.587 61.686 62.300 -0.045 0.000 0.925 116 V CB 1.536 33.339 31.823 -0.034 0.000 1.037 116 V HN 0.814 nan 8.190 nan 0.000 0.433 117 L N 2.575 123.758 121.223 -0.067 0.000 2.334 117 L HA 0.971 5.311 4.340 -0.000 0.000 0.272 117 L C -0.678 176.167 176.870 -0.042 0.000 1.020 117 L CA -0.522 54.279 54.840 -0.064 0.000 0.812 117 L CB 1.859 43.853 42.059 -0.108 0.000 1.264 117 L HN 0.493 nan 8.230 nan 0.000 0.439 118 Q N 0.468 120.264 119.800 -0.005 0.000 2.394 118 Q HA 0.337 4.677 4.340 -0.000 0.000 0.273 118 Q C -0.383 175.666 176.000 0.081 0.000 1.089 118 Q CA -0.456 55.364 55.803 0.027 0.000 0.812 118 Q CB 2.408 31.152 28.738 0.011 0.000 1.353 118 Q HN 0.821 nan 8.270 nan 0.000 0.438 119 E N 1.528 121.797 120.200 0.114 0.000 2.465 119 E HA 0.285 4.635 4.350 -0.000 0.000 0.209 119 E C 0.564 177.215 176.600 0.084 0.000 0.951 119 E CA 0.176 56.668 56.400 0.153 0.000 0.997 119 E CB 0.330 30.176 29.700 0.243 0.000 1.025 119 E HN 0.645 nan 8.360 nan 0.000 0.500 120 I N -0.091 120.498 120.570 0.032 0.000 4.511 120 I HA -0.460 3.710 4.170 -0.000 0.000 0.065 120 I C 0.169 176.225 176.117 -0.102 0.000 0.610 120 I CA 2.247 63.522 61.300 -0.042 0.000 0.881 120 I CB -0.894 37.083 38.000 -0.040 0.000 0.798 120 I HN 0.335 nan 8.210 nan 0.000 0.171 121 H N 1.064 120.147 119.070 0.021 0.000 2.691 121 H HA 0.331 4.887 4.556 -0.000 0.000 0.281 121 H C 0.869 176.191 175.328 -0.010 0.000 1.121 121 H CA -0.579 55.470 56.048 0.003 0.000 1.254 121 H CB 0.728 30.512 29.762 0.037 0.000 1.390 121 H HN 0.096 nan 8.280 nan 0.000 0.491 122 R N 1.254 121.805 120.500 0.084 0.000 2.198 122 R HA -0.193 4.147 4.340 -0.000 0.000 0.258 122 R C -0.113 176.163 176.300 -0.039 0.000 1.173 122 R CA 1.689 57.794 56.100 0.009 0.000 0.991 122 R CB 0.105 30.404 30.300 -0.002 0.000 0.879 122 R HN 0.683 nan 8.270 nan 0.000 0.460 123 D N -1.786 118.628 120.400 0.023 0.000 3.577 123 D HA 0.407 5.047 4.640 -0.000 0.000 0.195 123 D C -0.356 176.013 176.300 0.114 0.000 1.366 123 D CA -0.456 53.567 54.000 0.038 0.000 1.184 123 D CB 0.432 41.266 40.800 0.056 0.000 1.206 123 D HN -0.104 nan 8.370 nan 0.000 0.525 124 I N -0.474 120.242 120.570 0.243 0.000 2.323 124 I HA 0.254 4.424 4.170 -0.000 0.000 0.314 124 I C -2.414 173.687 176.117 -0.025 0.000 2.286 124 I CA -0.565 60.837 61.300 0.169 0.000 0.922 124 I CB 1.245 39.262 38.000 0.027 0.000 1.711 124 I HN 0.118 nan 8.210 nan 0.000 0.659 125 L N 6.487 127.477 121.223 -0.387 0.000 2.287 125 L HA 0.866 5.206 4.340 -0.000 0.000 0.287 125 L C -0.864 175.805 176.870 -0.335 0.000 1.022 125 L CA -0.473 53.940 54.840 -0.713 0.000 0.814 125 L CB 1.281 42.686 42.059 -1.090 0.000 1.217 125 L HN 0.557 nan 8.230 nan 0.000 0.420 126 V N 1.625 121.382 119.914 -0.262 0.000 2.925 126 V HA 0.623 4.743 4.120 -0.000 0.000 0.311 126 V C -0.674 175.338 176.094 -0.136 0.000 1.104 126 V CA -1.088 61.118 62.300 -0.157 0.000 0.954 126 V CB 1.845 33.605 31.823 -0.105 0.000 1.022 126 V HN 0.703 nan 8.190 nan 0.000 0.427 127 K N 2.029 122.368 120.400 -0.102 0.000 2.211 127 K HA 0.789 5.109 4.320 -0.000 0.000 0.275 127 K C -1.222 175.340 176.600 -0.062 0.000 1.024 127 K CA -0.463 55.776 56.287 -0.081 0.000 0.887 127 K CB 1.724 34.184 32.500 -0.068 0.000 1.084 127 K HN 0.853 nan 8.250 nan 0.000 0.463 128 V N 2.534 122.414 119.914 -0.057 0.000 3.049 128 V HA 0.374 4.494 4.120 -0.000 0.000 0.309 128 V C -1.044 175.028 176.094 -0.037 0.000 1.148 128 V CA -0.635 61.636 62.300 -0.048 0.000 0.990 128 V CB 2.539 34.327 31.823 -0.058 0.000 1.039 128 V HN 0.865 nan 8.190 nan 0.000 0.430 129 S N 6.057 121.739 115.700 -0.030 0.000 2.531 129 S HA 0.271 4.741 4.470 -0.000 0.000 0.279 129 S C -1.999 172.588 174.600 -0.022 0.000 1.305 129 S CA -0.537 57.650 58.200 -0.022 0.000 1.058 129 S CB 1.332 64.521 63.200 -0.018 0.000 0.899 129 S HN 0.773 nan 8.310 nan 0.000 0.493 130 P HA -0.071 nan 4.420 nan 0.000 0.226 130 P C 0.994 178.290 177.300 -0.005 0.000 1.146 130 P CA 0.922 64.015 63.100 -0.012 0.000 0.773 130 P CB 0.184 31.878 31.700 -0.010 0.000 0.772 131 R N -0.834 119.661 120.500 -0.009 0.000 2.062 131 R HA 0.030 4.370 4.340 -0.000 0.000 0.226 131 R C 0.724 177.019 176.300 -0.008 0.000 1.125 131 R CA 1.115 57.212 56.100 -0.006 0.000 0.966 131 R CB -0.565 29.730 30.300 -0.008 0.000 0.861 131 R HN 0.182 nan 8.270 nan 0.000 0.433 132 N N 0.702 119.391 118.700 -0.018 0.000 2.714 132 N HA 0.128 4.868 4.740 -0.000 0.000 0.298 132 N C -0.958 174.523 175.510 -0.048 0.000 1.298 132 N CA -0.039 52.994 53.050 -0.029 0.000 1.007 132 N CB 0.499 38.968 38.487 -0.029 0.000 1.318 132 N HN 0.005 nan 8.380 nan 0.000 0.516 133 I N 2.934 123.476 120.570 -0.047 0.000 2.460 133 I HA 0.084 4.254 4.170 -0.000 0.000 0.297 133 I C -1.433 174.584 176.117 -0.165 0.000 1.139 133 I CA -1.689 59.559 61.300 -0.086 0.000 1.340 133 I CB -0.842 37.123 38.000 -0.058 0.000 1.444 133 I HN 0.154 nan 8.210 nan 0.000 0.557 134 P HA 0.163 nan 4.420 nan 0.000 0.293 134 P C 0.407 177.494 177.300 -0.355 0.000 1.298 134 P CA -0.023 62.930 63.100 -0.245 0.000 0.757 134 P CB 1.069 32.663 31.700 -0.177 0.000 1.262 135 E N -0.734 119.195 120.200 -0.452 0.000 2.364 135 E HA 0.113 4.463 4.350 -0.000 0.000 0.203 135 E C 0.190 176.663 176.600 -0.211 0.000 0.888 135 E CA 0.530 56.667 56.400 -0.439 0.000 0.989 135 E CB 0.041 29.363 29.700 -0.630 0.000 0.985 135 E HN 0.527 nan 8.360 nan 0.000 0.499 136 F N -0.582 119.354 119.950 -0.023 0.000 2.725 136 F HA 0.589 5.116 4.527 -0.000 0.000 0.309 136 F C -0.993 174.790 175.800 -0.028 0.000 1.132 136 F CA -1.751 56.236 58.000 -0.021 0.000 0.957 136 F CB 0.470 39.479 39.000 0.014 0.000 1.286 136 F HN -0.121 nan 8.300 nan 0.000 0.440 137 I N 1.014 121.736 120.570 0.254 0.000 3.204 137 I HA 0.520 4.690 4.170 -0.000 0.000 0.313 137 I C -0.506 175.690 176.117 0.133 0.000 1.082 137 I CA -0.744 60.648 61.300 0.154 0.000 1.033 137 I CB 1.924 39.961 38.000 0.063 0.000 1.304 137 I HN 0.914 nan 8.210 nan 0.000 0.536 138 E N 1.684 121.936 120.200 0.087 0.000 2.249 138 E HA 0.540 4.890 4.350 -0.000 0.000 0.263 138 E C -1.743 174.883 176.600 0.044 0.000 0.950 138 E CA -0.676 55.760 56.400 0.060 0.000 0.827 138 E CB 2.081 31.821 29.700 0.066 0.000 1.220 138 E HN 0.348 nan 8.360 nan 0.000 0.411 139 V N 3.515 123.456 119.914 0.046 0.000 2.558 139 V HA 0.124 4.244 4.120 -0.000 0.000 0.261 139 V C -0.816 175.308 176.094 0.052 0.000 0.958 139 V CA -0.787 61.544 62.300 0.051 0.000 0.852 139 V CB 1.145 33.010 31.823 0.070 0.000 1.067 139 V HN 0.635 nan 8.190 nan 0.000 0.468 140 D N 2.687 123.111 120.400 0.039 0.000 2.249 140 D HA 0.553 5.193 4.640 -0.000 0.000 0.246 140 D C -1.098 175.217 176.300 0.025 0.000 1.114 140 D CA 0.048 54.067 54.000 0.032 0.000 0.854 140 D CB 2.355 43.172 40.800 0.029 0.000 1.132 140 D HN 0.338 nan 8.370 nan 0.000 0.461 141 V N 2.807 122.733 119.914 0.021 0.000 3.087 141 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 141 V C -0.260 175.839 176.094 0.008 0.000 1.187 141 V CA -0.239 62.069 62.300 0.013 0.000 0.999 141 V CB 2.404 34.233 31.823 0.011 0.000 1.049 141 V HN 0.766 nan 8.190 nan 0.000 0.431 142 S N 2.703 118.407 115.700 0.006 0.000 3.770 142 S HA 0.266 4.736 4.470 -0.000 0.000 0.238 142 S C 0.935 175.535 174.600 0.001 0.000 1.143 142 S CA 0.509 58.711 58.200 0.003 0.000 0.869 142 S CB 0.746 63.948 63.200 0.004 0.000 1.057 142 S HN 1.152 nan 8.310 nan 0.000 0.507 143 G N 2.518 111.320 108.800 0.003 0.000 3.458 143 G HA2 0.429 4.389 3.960 -0.000 0.000 0.256 143 G HA3 0.429 4.389 3.960 -0.000 0.000 0.256 143 G C -0.496 174.405 174.900 0.001 0.000 0.938 143 G CA 0.069 45.170 45.100 0.002 0.000 1.890 143 G HN 0.277 nan 8.290 nan 0.000 0.639 144 L N 1.335 122.558 121.223 -0.001 0.000 2.313 144 L HA 0.469 4.809 4.340 -0.000 0.000 0.273 144 L C -0.547 176.319 176.870 -0.005 0.000 1.028 144 L CA -0.753 54.085 54.840 -0.003 0.000 0.871 144 L CB 0.896 42.952 42.059 -0.005 0.000 1.242 144 L HN 0.130 nan 8.230 nan 0.000 0.434 145 E N 4.709 124.908 120.200 -0.003 0.000 2.238 145 E HA 0.077 4.427 4.350 -0.000 0.000 0.264 145 E C 0.540 177.137 176.600 -0.006 0.000 1.136 145 E CA -0.294 56.103 56.400 -0.004 0.000 0.929 145 E CB 0.245 29.945 29.700 -0.001 0.000 1.010 145 E HN 0.409 nan 8.360 nan 0.000 0.440 146 I N 1.632 122.196 120.570 -0.008 0.000 3.581 146 I HA -0.036 4.134 4.170 -0.000 0.000 0.304 146 I C 0.781 176.894 176.117 -0.007 0.000 1.244 146 I CA 1.175 62.469 61.300 -0.010 0.000 1.418 146 I CB -1.482 36.510 38.000 -0.012 0.000 1.503 146 I HN 0.612 nan 8.210 nan 0.000 0.571 147 G N 3.911 112.707 108.800 -0.007 0.000 4.106 147 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.220 147 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.220 147 G C -0.161 174.737 174.900 -0.003 0.000 0.853 147 G CA -0.260 44.838 45.100 -0.003 0.000 0.920 147 G HN 0.556 nan 8.290 nan 0.000 0.715 148 D N 0.802 121.197 120.400 -0.008 0.000 2.469 148 D HA 0.764 5.404 4.640 -0.000 0.000 0.278 148 D C 0.910 177.188 176.300 -0.037 0.000 1.231 148 D CA 0.754 54.745 54.000 -0.014 0.000 1.075 148 D CB 1.238 42.030 40.800 -0.013 0.000 1.121 148 D HN 0.575 nan 8.370 nan 0.000 0.571 149 S N -1.201 114.451 115.700 -0.079 0.000 2.683 149 S HA 0.555 5.025 4.470 -0.000 0.000 0.269 149 S C -2.116 172.326 174.600 -0.263 0.000 1.165 149 S CA -0.984 57.134 58.200 -0.137 0.000 0.840 149 S CB 0.900 64.025 63.200 -0.126 0.000 1.169 149 S HN 0.360 nan 8.310 nan 0.000 0.490 150 L N 1.798 122.844 121.223 -0.294 0.000 2.438 150 L HA 0.682 5.022 4.340 -0.000 0.000 0.270 150 L C -1.799 174.885 176.870 -0.310 0.000 0.972 150 L CA -0.457 54.188 54.840 -0.325 0.000 0.831 150 L CB 0.991 42.985 42.059 -0.109 0.000 1.273 150 L HN 0.955 nan 8.230 nan 0.000 0.405 151 H N 4.313 123.403 119.070 0.033 0.000 2.541 151 H HA 0.689 5.245 4.556 -0.000 0.000 0.316 151 H C 1.232 176.580 175.328 0.033 0.000 1.043 151 H CA -0.201 55.867 56.048 0.034 0.000 1.232 151 H CB 1.292 31.070 29.762 0.026 0.000 1.406 151 H HN 0.812 nan 8.280 nan 0.000 0.469 152 A N 2.822 125.720 122.820 0.130 0.000 1.941 152 A HA -0.360 3.960 4.320 -0.000 0.000 0.233 152 A C 2.003 179.634 177.584 0.079 0.000 1.649 152 A CA 2.386 54.475 52.037 0.086 0.000 0.726 152 A CB -1.140 17.903 19.000 0.071 0.000 0.843 152 A HN 0.630 nan 8.150 nan 0.000 0.511 153 S N 0.200 115.956 115.700 0.093 0.000 3.844 153 S HA 0.112 4.582 4.470 -0.000 0.000 0.193 153 S C 0.762 175.409 174.600 0.079 0.000 1.255 153 S CA 0.754 58.995 58.200 0.068 0.000 1.028 153 S CB -0.731 62.498 63.200 0.047 0.000 1.436 153 S HN 0.749 nan 8.310 nan 0.000 0.442 154 D N 0.538 120.981 120.400 0.072 0.000 2.829 154 D HA 0.030 4.670 4.640 -0.000 0.000 0.250 154 D C 0.572 176.897 176.300 0.041 0.000 1.304 154 D CA -0.307 53.731 54.000 0.064 0.000 1.197 154 D CB -0.716 40.130 40.800 0.077 0.000 1.501 154 D HN 0.403 nan 8.370 nan 0.000 0.424 155 L N 1.608 122.852 121.223 0.036 0.000 2.455 155 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 155 L C 0.225 177.108 176.870 0.021 0.000 1.174 155 L CA -0.110 54.746 54.840 0.027 0.000 0.869 155 L CB 0.553 42.627 42.059 0.025 0.000 1.130 155 L HN -0.069 nan 8.230 nan 0.000 0.474 156 K N 4.152 124.562 120.400 0.017 0.000 2.237 156 K HA 0.240 4.560 4.320 -0.000 0.000 0.270 156 K C -0.831 175.774 176.600 0.007 0.000 1.015 156 K CA -0.794 55.501 56.287 0.012 0.000 0.949 156 K CB 0.745 33.252 32.500 0.011 0.000 0.976 156 K HN 0.329 nan 8.250 nan 0.000 0.472 157 L N 2.123 123.347 121.223 0.003 0.000 2.456 157 L HA 0.258 4.598 4.340 -0.000 0.000 0.277 157 L C -2.230 174.638 176.870 -0.005 0.000 1.124 157 L CA -1.501 53.337 54.840 -0.004 0.000 0.880 157 L CB -1.064 40.991 42.059 -0.008 0.000 1.192 157 L HN 0.364 nan 8.230 nan 0.000 0.463 158 P HA 0.214 nan 4.420 nan 0.000 0.273 158 P C -2.460 174.833 177.300 -0.011 0.000 1.258 158 P CA -0.924 62.172 63.100 -0.007 0.000 0.802 158 P CB -0.443 31.253 31.700 -0.008 0.000 1.040 159 P HA 0.206 nan 4.420 nan 0.000 0.270 159 P C 0.283 177.572 177.300 -0.019 0.000 1.242 159 P CA 0.740 63.832 63.100 -0.013 0.000 0.768 159 P CB -0.120 31.573 31.700 -0.011 0.000 0.820 160 G N 1.697 110.486 108.800 -0.019 0.000 2.326 160 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.286 160 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.286 160 G C -0.176 174.706 174.900 -0.030 0.000 1.096 160 G CA -0.107 44.978 45.100 -0.024 0.000 1.003 160 G HN 0.503 nan 8.290 nan 0.000 0.503 161 V N -1.109 118.788 119.914 -0.029 0.000 3.230 161 V HA 0.952 5.072 4.120 -0.000 0.000 0.302 161 V C -0.400 175.675 176.094 -0.032 0.000 1.421 161 V CA -0.111 62.168 62.300 -0.035 0.000 1.065 161 V CB 2.255 34.058 31.823 -0.033 0.000 1.097 161 V HN 1.471 nan 8.190 nan 0.000 0.460 162 E N -0.023 120.154 120.200 -0.038 0.000 2.389 162 E HA 0.538 4.888 4.350 -0.000 0.000 0.281 162 E C -2.171 174.404 176.600 -0.042 0.000 1.111 162 E CA -0.888 55.492 56.400 -0.034 0.000 0.869 162 E CB 0.751 30.432 29.700 -0.032 0.000 1.259 162 E HN 0.421 nan 8.360 nan 0.000 0.434 163 L N 1.139 122.342 121.223 -0.033 0.000 2.313 163 L HA 0.715 5.055 4.340 -0.000 0.000 0.282 163 L C 0.509 177.351 176.870 -0.047 0.000 1.092 163 L CA -0.087 54.731 54.840 -0.037 0.000 0.831 163 L CB 1.219 43.268 42.059 -0.017 0.000 1.159 163 L HN 0.763 nan 8.230 nan 0.000 0.442 164 A N 4.311 127.087 122.820 -0.072 0.000 3.257 164 A HA 0.657 4.977 4.320 -0.000 0.000 0.308 164 A C 0.347 177.888 177.584 -0.071 0.000 1.175 164 A CA 0.092 52.079 52.037 -0.083 0.000 1.018 164 A CB -0.294 18.629 19.000 -0.128 0.000 1.088 164 A HN 0.649 nan 8.150 nan 0.000 0.567 165 V N -3.021 116.871 119.914 -0.036 0.000 5.798 165 V HA 0.807 4.927 4.120 -0.000 0.000 0.309 165 V C 0.038 176.137 176.094 0.008 0.000 1.652 165 V CA 0.221 62.515 62.300 -0.009 0.000 0.731 165 V CB 0.726 32.552 31.823 0.006 0.000 1.366 165 V HN 0.803 nan 8.190 nan 0.000 0.422 166 S N -0.578 115.138 115.700 0.027 0.000 2.704 166 S HA 0.815 5.285 4.470 -0.000 0.000 0.296 166 S C -2.362 172.260 174.600 0.037 0.000 1.138 166 S CA -0.993 57.224 58.200 0.029 0.000 0.875 166 S CB 1.595 64.817 63.200 0.036 0.000 1.151 166 S HN 0.579 nan 8.310 nan 0.000 0.500 167 P HA 0.139 nan 4.420 nan 0.000 0.197 167 P C 0.194 177.530 177.300 0.059 0.000 1.043 167 P CA 0.576 63.695 63.100 0.031 0.000 0.815 167 P CB -0.160 31.543 31.700 0.005 0.000 0.666 168 E N 0.078 120.292 120.200 0.023 0.000 2.506 168 E HA -0.046 4.304 4.350 -0.000 0.000 0.210 168 E C -0.053 176.624 176.600 0.127 0.000 1.325 168 E CA -0.038 56.382 56.400 0.033 0.000 1.273 168 E CB -0.767 28.826 29.700 -0.178 0.000 1.276 168 E HN 0.143 nan 8.360 nan 0.000 0.442 169 E N 1.210 121.488 120.200 0.129 0.000 2.129 169 E HA 0.004 4.354 4.350 -0.000 0.000 0.283 169 E C -0.835 175.850 176.600 0.142 0.000 1.080 169 E CA -0.328 56.145 56.400 0.122 0.000 0.867 169 E CB 0.281 30.045 29.700 0.106 0.000 1.056 169 E HN -0.116 nan 8.360 nan 0.000 0.404 170 T N 6.966 121.595 114.554 0.125 0.000 2.754 170 T HA 0.078 4.428 4.350 -0.000 0.000 0.282 170 T C 1.254 175.996 174.700 0.070 0.000 0.923 170 T CA -0.282 61.866 62.100 0.081 0.000 1.164 170 T CB -0.020 68.883 68.868 0.059 0.000 0.873 170 T HN 0.550 nan 8.240 nan 0.000 0.537 171 I N -0.498 120.117 120.570 0.074 0.000 3.854 171 I HA 0.570 4.740 4.170 -0.000 0.000 0.312 171 I C 0.577 176.732 176.117 0.064 0.000 1.273 171 I CA -0.263 61.103 61.300 0.110 0.000 1.298 171 I CB -0.914 37.173 38.000 0.145 0.000 1.071 171 I HN 0.503 nan 8.210 nan 0.000 0.428 172 A N 0.798 123.630 122.820 0.020 0.000 2.556 172 A HA 0.934 5.254 4.320 -0.000 0.000 0.294 172 A C -0.919 176.652 177.584 -0.022 0.000 1.091 172 A CA 0.111 52.155 52.037 0.013 0.000 0.704 172 A CB 1.760 20.772 19.000 0.020 0.000 1.300 172 A HN 0.587 nan 8.150 nan 0.000 0.406 173 A N -0.523 122.291 122.820 -0.011 0.000 2.568 173 A HA 0.835 5.155 4.320 -0.000 0.000 0.291 173 A C -1.690 175.885 177.584 -0.015 0.000 1.159 173 A CA -0.410 51.613 52.037 -0.023 0.000 0.679 173 A CB 1.181 20.172 19.000 -0.016 0.000 1.285 173 A HN 1.851 nan 8.150 nan 0.000 0.428 174 V N -0.139 119.765 119.914 -0.017 0.000 2.671 174 V HA 0.606 4.726 4.120 -0.000 0.000 0.292 174 V C -1.231 174.855 176.094 -0.014 0.000 1.115 174 V CA -0.370 61.920 62.300 -0.016 0.000 0.918 174 V CB 1.145 32.958 31.823 -0.018 0.000 1.036 174 V HN 1.102 nan 8.190 nan 0.000 0.445 175 V N 6.780 126.685 119.914 -0.014 0.000 2.809 175 V HA 0.522 4.642 4.120 -0.000 0.000 0.290 175 V C -2.460 173.625 176.094 -0.015 0.000 1.305 175 V CA -0.622 61.671 62.300 -0.012 0.000 0.939 175 V CB 3.325 35.143 31.823 -0.008 0.000 1.081 175 V HN 0.798 nan 8.190 nan 0.000 0.439 176 P HA 0.644 nan 4.420 nan 0.000 0.286 176 P C -2.847 174.446 177.300 -0.013 0.000 1.292 176 P CA -1.766 61.325 63.100 -0.016 0.000 0.842 176 P CB 0.813 32.502 31.700 -0.018 0.000 1.207 177 P HA 0.260 nan 4.420 nan 0.000 0.274 177 P C -0.139 177.156 177.300 -0.010 0.000 1.231 177 P CA 0.000 63.094 63.100 -0.011 0.000 0.790 177 P CB 1.503 33.196 31.700 -0.011 0.000 0.951 178 E N 0.271 120.467 120.200 -0.008 0.000 3.597 178 E HA 0.045 4.395 4.350 -0.000 0.000 0.372 178 E C 0.762 177.358 176.600 -0.006 0.000 0.630 178 E CA -0.644 55.752 56.400 -0.007 0.000 2.363 178 E CB 0.092 29.789 29.700 -0.005 0.000 2.062 178 E HN 0.481 nan 8.360 nan 0.000 0.569 179 D N 0.117 120.514 120.400 -0.005 0.000 2.197 179 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 179 D C -0.132 176.165 176.300 -0.005 0.000 0.963 179 D CA 0.594 54.590 54.000 -0.005 0.000 0.864 179 D CB 0.616 41.414 40.800 -0.004 0.000 1.009 179 D HN 0.026 nan 8.370 nan 0.000 0.479 180 V N 1.320 121.231 119.914 -0.004 0.000 2.334 180 V HA 0.343 4.463 4.120 -0.000 0.000 0.281 180 V C -0.061 176.031 176.094 -0.004 0.000 1.016 180 V CA -0.029 62.269 62.300 -0.004 0.000 0.832 180 V CB 1.307 33.128 31.823 -0.003 0.000 0.999 180 V HN 0.176 nan 8.190 nan 0.000 0.439 181 E N 3.799 123.997 120.200 -0.004 0.000 2.642 181 E HA 0.240 4.590 4.350 -0.000 0.000 0.206 181 E C 0.491 177.088 176.600 -0.004 0.000 0.939 181 E CA 0.058 56.456 56.400 -0.004 0.000 1.372 181 E CB 0.315 30.012 29.700 -0.005 0.000 1.334 181 E HN 0.792 nan 8.360 nan 0.000 0.709 182 K N 0.210 120.608 120.400 -0.004 0.000 3.339 182 K HA -0.190 4.130 4.320 -0.000 0.000 0.299 182 K C 0.544 177.141 176.600 -0.004 0.000 1.270 182 K CA 0.638 56.923 56.287 -0.004 0.000 0.875 182 K CB -1.200 31.298 32.500 -0.003 0.000 1.298 182 K HN 0.166 nan 8.250 nan 0.000 0.485 183 L N -0.318 120.902 121.223 -0.005 0.000 2.529 183 L HA 0.202 4.542 4.340 -0.000 0.000 0.223 183 L C 0.515 177.381 176.870 -0.006 0.000 1.113 183 L CA 1.571 56.407 54.840 -0.006 0.000 0.861 183 L CB 0.789 42.843 42.059 -0.007 0.000 1.012 183 L HN 0.280 nan 8.230 nan 0.000 0.461 184 A N -0.837 121.980 122.820 -0.005 0.000 3.411 184 A HA 0.552 4.872 4.320 -0.000 0.000 0.238 184 A C -0.098 177.484 177.584 -0.004 0.000 1.140 184 A CA -0.434 51.600 52.037 -0.005 0.000 0.980 184 A CB -0.037 18.959 19.000 -0.006 0.000 1.371 184 A HN 0.220 nan 8.150 nan 0.000 0.700 185 E N 0.000 120.198 120.200 -0.004 0.000 2.725 185 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 185 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 185 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 185 E HN 0.000 nan 8.360 nan 0.000 0.440