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 2ztu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVAVVT GSTSGIGLGI ATALAAQGAD IVLNGFGDAA EIEKVRAGLA DATA SEQUENCE AQHGVKVLYD GADLSKGEAV RGLVDNAVRQ MGRIDILVNN AGIQHTALIE DATA SEQUENCE DFPTEKWDAI LALNLSAVFH GTAAALPHMK KQGFGRIINI ASAHGLVASA DATA SEQUENCE NKSAYVAAKH GVVGFTKVTA LETAGQGITA NAICPGWVRX XXXXXXXXXX DATA SEQUENCE XXXXXXXQET AARELLSEKQ PSLQFVTPEQ LGGTAVFLAS DAAAQITGTT DATA SEQUENCE VSVDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 0.403 121.606 121.223 -0.033 0.000 3.366 2 L HA 0.317 4.652 4.340 -0.009 0.000 0.304 2 L C 0.035 176.870 176.870 -0.058 0.000 1.292 2 L CA -0.280 54.529 54.840 -0.051 0.000 1.012 2 L CB 0.420 42.460 42.059 -0.032 0.000 1.414 2 L HN 0.550 nan 8.230 nan 0.000 0.603 3 K N 0.720 121.090 120.400 -0.050 0.000 2.485 3 K HA 0.294 4.608 4.320 -0.009 0.000 0.277 3 K C 1.306 177.869 176.600 -0.062 0.000 0.990 3 K CA 0.914 57.175 56.287 -0.044 0.000 0.994 3 K CB 0.510 32.991 32.500 -0.032 0.000 0.906 3 K HN 0.299 nan 8.250 nan 0.000 0.488 4 G N 1.937 110.706 108.800 -0.051 0.000 2.253 4 G HA2 -0.309 3.646 3.960 -0.009 0.000 0.251 4 G HA3 -0.309 3.646 3.960 -0.009 0.000 0.251 4 G C -0.051 174.806 174.900 -0.072 0.000 0.998 4 G CA 0.153 45.217 45.100 -0.060 0.000 0.621 4 G HN 0.530 nan 8.290 nan 0.000 0.524 5 K N -0.070 120.281 120.400 -0.081 0.000 2.087 5 K HA 0.659 4.974 4.320 -0.009 0.000 0.255 5 K C -0.247 176.332 176.600 -0.035 0.000 0.988 5 K CA -0.576 55.664 56.287 -0.078 0.000 0.915 5 K CB 2.262 34.701 32.500 -0.102 0.000 1.043 5 K HN 0.048 nan 8.250 nan 0.000 0.457 6 V N 1.318 121.223 119.914 -0.015 0.000 2.540 6 V HA 0.560 4.675 4.120 -0.009 0.000 0.302 6 V C -0.796 175.305 176.094 0.011 0.000 1.035 6 V CA -0.851 61.445 62.300 -0.007 0.000 0.873 6 V CB 1.517 33.330 31.823 -0.017 0.000 0.992 6 V HN 0.893 nan 8.190 nan 0.000 0.428 7 A N 4.385 127.208 122.820 0.006 0.000 2.343 7 A HA 0.870 5.185 4.320 -0.009 0.000 0.316 7 A C -0.988 176.596 177.584 0.001 0.000 1.104 7 A CA -0.556 51.487 52.037 0.011 0.000 0.768 7 A CB 1.746 20.753 19.000 0.012 0.000 1.213 7 A HN 0.635 nan 8.150 nan 0.000 0.456 8 V N 2.758 122.671 119.914 -0.002 0.000 2.398 8 V HA 0.485 4.600 4.120 -0.009 0.000 0.286 8 V C -0.481 175.607 176.094 -0.010 0.000 1.026 8 V CA -0.398 61.894 62.300 -0.013 0.000 0.868 8 V CB 1.522 33.332 31.823 -0.022 0.000 0.982 8 V HN 0.638 nan 8.190 nan 0.000 0.443 9 V N 4.141 124.049 119.914 -0.010 0.000 2.376 9 V HA 0.370 4.485 4.120 -0.009 0.000 0.287 9 V C 0.409 176.492 176.094 -0.018 0.000 1.015 9 V CA -0.616 61.679 62.300 -0.007 0.000 0.834 9 V CB 1.933 33.758 31.823 0.003 0.000 1.001 9 V HN 1.005 nan 8.190 nan 0.000 0.428 10 T N 0.892 115.429 114.554 -0.029 0.000 2.918 10 T HA 0.486 4.831 4.350 -0.009 0.000 0.302 10 T C 1.118 175.794 174.700 -0.041 0.000 1.045 10 T CA 0.465 62.535 62.100 -0.049 0.000 1.114 10 T CB 1.252 70.087 68.868 -0.055 0.000 0.965 10 T HN 1.987 nan 8.240 nan 0.000 0.540 11 G N 1.910 110.670 108.800 -0.066 0.000 2.323 11 G HA2 -0.264 3.691 3.960 -0.009 0.000 0.292 11 G HA3 -0.264 3.691 3.960 -0.009 0.000 0.292 11 G C 0.521 175.417 174.900 -0.006 0.000 1.040 11 G CA 0.330 45.401 45.100 -0.047 0.000 0.942 11 G HN 1.656 nan 8.290 nan 0.000 0.506 12 S N -1.413 114.290 115.700 0.005 0.000 2.597 12 S HA 0.200 4.664 4.470 -0.009 0.000 0.224 12 S C 1.874 176.496 174.600 0.037 0.000 0.955 12 S CA 0.933 59.148 58.200 0.024 0.000 0.933 12 S CB 0.267 63.483 63.200 0.027 0.000 0.788 12 S HN 1.083 nan 8.310 nan 0.000 0.488 13 T N -0.398 114.179 114.554 0.039 0.000 3.118 13 T HA 0.243 4.587 4.350 -0.009 0.000 0.260 13 T C 0.796 175.511 174.700 0.026 0.000 1.139 13 T CA 0.506 62.627 62.100 0.035 0.000 1.085 13 T CB -0.480 68.414 68.868 0.043 0.000 0.934 13 T HN 0.691 nan 8.240 nan 0.000 0.518 14 S N -1.648 114.070 115.700 0.030 0.000 2.655 14 S HA 0.622 5.086 4.470 -0.009 0.000 0.266 14 S C 0.505 175.126 174.600 0.034 0.000 1.149 14 S CA -0.370 57.848 58.200 0.030 0.000 0.818 14 S CB 0.988 64.208 63.200 0.033 0.000 1.130 14 S HN 1.297 nan 8.310 nan 0.000 0.476 15 G N 1.220 110.040 108.800 0.033 0.000 2.594 15 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.297 15 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.297 15 G C 0.766 175.691 174.900 0.043 0.000 1.273 15 G CA 0.492 45.616 45.100 0.040 0.000 0.974 15 G HN 1.366 nan 8.290 nan 0.000 0.552 16 I N 1.541 122.142 120.570 0.052 0.000 2.163 16 I HA -0.132 4.033 4.170 -0.009 0.000 0.243 16 I C 3.132 179.273 176.117 0.040 0.000 1.085 16 I CA 2.019 63.350 61.300 0.052 0.000 1.347 16 I CB -0.844 37.194 38.000 0.062 0.000 1.044 16 I HN 0.655 nan 8.210 nan 0.000 0.408 17 G N 1.040 109.862 108.800 0.036 0.000 2.440 17 G HA2 -0.273 3.682 3.960 -0.009 0.000 0.218 17 G HA3 -0.273 3.682 3.960 -0.009 0.000 0.218 17 G C 1.643 176.559 174.900 0.026 0.000 1.154 17 G CA 0.709 45.825 45.100 0.027 0.000 0.767 17 G HN 0.276 nan 8.290 nan 0.000 0.552 18 L N 1.593 122.834 121.223 0.030 0.000 2.093 18 L HA 0.205 4.540 4.340 -0.009 0.000 0.208 18 L C 2.731 179.619 176.870 0.030 0.000 1.085 18 L CA 2.165 57.023 54.840 0.030 0.000 0.755 18 L CB -0.969 41.108 42.059 0.030 0.000 0.904 18 L HN 0.148 nan 8.230 nan 0.000 0.435 19 G N -0.246 108.573 108.800 0.032 0.000 2.422 19 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.218 19 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.218 19 G C 1.633 176.548 174.900 0.025 0.000 1.146 19 G CA 1.144 46.263 45.100 0.032 0.000 0.769 19 G HN 0.469 nan 8.290 nan 0.000 0.547 20 I N 1.194 121.779 120.570 0.024 0.000 2.202 20 I HA -0.108 4.056 4.170 -0.009 0.000 0.242 20 I C 3.282 179.402 176.117 0.006 0.000 1.091 20 I CA 0.884 62.194 61.300 0.017 0.000 1.368 20 I CB -0.196 37.816 38.000 0.020 0.000 1.058 20 I HN 0.235 nan 8.210 nan 0.000 0.410 21 A N 0.378 123.203 122.820 0.009 0.000 1.933 21 A HA -0.205 4.110 4.320 -0.009 0.000 0.218 21 A C 2.370 179.944 177.584 -0.016 0.000 1.175 21 A CA 2.453 54.492 52.037 0.003 0.000 0.628 21 A CB -1.064 17.948 19.000 0.018 0.000 0.814 21 A HN 0.386 nan 8.150 nan 0.000 0.444 22 T N 0.246 114.798 114.554 -0.005 0.000 2.708 22 T HA -0.006 4.339 4.350 -0.009 0.000 0.266 22 T C 2.258 176.894 174.700 -0.105 0.000 1.037 22 T CA 1.601 63.689 62.100 -0.019 0.000 1.146 22 T CB -0.479 68.415 68.868 0.042 0.000 0.865 22 T HN 0.601 nan 8.240 nan 0.000 0.435 23 A N 1.140 123.928 122.820 -0.054 0.000 1.933 23 A HA 0.006 4.321 4.320 -0.009 0.000 0.218 23 A C 2.304 179.836 177.584 -0.087 0.000 1.175 23 A CA 1.226 53.229 52.037 -0.058 0.000 0.628 23 A CB -0.835 18.160 19.000 -0.008 0.000 0.814 23 A HN 0.475 nan 8.150 nan 0.000 0.444 24 L N -0.985 120.196 121.223 -0.069 0.000 2.056 24 L HA -0.142 4.193 4.340 -0.009 0.000 0.207 24 L C 3.077 179.881 176.870 -0.110 0.000 1.078 24 L CA 0.943 55.746 54.840 -0.061 0.000 0.749 24 L CB -0.518 41.524 42.059 -0.028 0.000 0.901 24 L HN 0.426 nan 8.230 nan 0.000 0.433 25 A N 0.133 122.852 122.820 -0.168 0.000 1.933 25 A HA -0.135 4.179 4.320 -0.009 0.000 0.218 25 A C 2.448 179.774 177.584 -0.430 0.000 1.175 25 A CA 1.567 53.465 52.037 -0.232 0.000 0.628 25 A CB -0.626 18.251 19.000 -0.205 0.000 0.814 25 A HN 0.387 nan 8.150 nan 0.000 0.444 26 A N -1.478 120.974 122.820 -0.613 0.000 2.172 26 A HA -0.060 4.255 4.320 -0.009 0.000 0.216 26 A C 1.786 179.283 177.584 -0.144 0.000 1.154 26 A CA 1.199 52.946 52.037 -0.484 0.000 0.701 26 A CB -0.193 18.628 19.000 -0.298 0.000 0.789 26 A HN 0.446 nan 8.150 nan 0.000 0.465 27 Q N -1.417 118.314 119.800 -0.115 0.000 2.280 27 Q HA 0.212 4.546 4.340 -0.009 0.000 0.201 27 Q C 1.071 177.048 176.000 -0.038 0.000 0.890 27 Q CA 0.657 56.431 55.803 -0.048 0.000 0.947 27 Q CB 0.320 29.039 28.738 -0.032 0.000 1.081 27 Q HN 0.922 nan 8.270 nan 0.000 0.502 28 G N 0.548 109.320 108.800 -0.045 0.000 2.141 28 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.242 28 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.242 28 G C 0.287 175.172 174.900 -0.025 0.000 0.982 28 G CA 0.135 45.223 45.100 -0.020 0.000 0.662 28 G HN 0.543 nan 8.290 nan 0.000 0.527 29 A N 0.104 122.902 122.820 -0.037 0.000 2.354 29 A HA 0.594 4.909 4.320 -0.009 0.000 0.269 29 A C 0.237 177.810 177.584 -0.018 0.000 1.109 29 A CA -0.185 51.835 52.037 -0.028 0.000 0.800 29 A CB 0.507 19.492 19.000 -0.025 0.000 1.045 29 A HN 0.231 nan 8.150 nan 0.000 0.489 30 D N 0.958 121.350 120.400 -0.012 0.000 2.341 30 D HA 0.394 5.029 4.640 -0.009 0.000 0.245 30 D C -0.029 176.270 176.300 -0.002 0.000 1.106 30 D CA 0.489 54.487 54.000 -0.003 0.000 0.905 30 D CB 0.958 41.754 40.800 -0.006 0.000 1.202 30 D HN 0.226 nan 8.370 nan 0.000 0.426 31 I N 1.039 121.614 120.570 0.008 0.000 2.689 31 I HA 0.291 4.456 4.170 -0.009 0.000 0.299 31 I C -0.187 175.939 176.117 0.015 0.000 1.059 31 I CA -0.919 60.387 61.300 0.010 0.000 1.055 31 I CB 1.897 39.907 38.000 0.017 0.000 1.243 31 I HN -0.013 nan 8.210 nan 0.000 0.425 32 V N 5.916 125.835 119.914 0.009 0.000 2.376 32 V HA 0.418 4.533 4.120 -0.009 0.000 0.287 32 V C 0.217 176.321 176.094 0.017 0.000 1.015 32 V CA -0.511 61.792 62.300 0.005 0.000 0.834 32 V CB 1.779 33.588 31.823 -0.023 0.000 1.001 32 V HN 0.452 nan 8.190 nan 0.000 0.428 33 L N 4.576 125.836 121.223 0.062 0.000 2.421 33 L HA 0.630 4.964 4.340 -0.009 0.000 0.263 33 L C 0.286 177.205 176.870 0.081 0.000 1.122 33 L CA -0.143 54.759 54.840 0.103 0.000 0.804 33 L CB 1.064 43.234 42.059 0.184 0.000 1.150 33 L HN 0.723 nan 8.230 nan 0.000 0.457 34 N N 0.001 118.746 118.700 0.075 0.000 2.598 34 N HA 0.586 5.321 4.740 -0.009 0.000 0.263 34 N C -0.973 174.532 175.510 -0.008 0.000 1.254 34 N CA 0.357 53.387 53.050 -0.034 0.000 0.863 34 N CB 2.625 41.037 38.487 -0.125 0.000 1.586 34 N HN 0.786 nan 8.380 nan 0.000 0.491 35 G N 0.552 109.272 108.800 -0.134 0.000 2.354 35 G HA2 0.156 4.111 3.960 -0.009 0.000 0.582 35 G HA3 0.156 4.111 3.960 -0.009 0.000 0.582 35 G C -1.849 172.943 174.900 -0.181 0.000 1.316 35 G CA -0.799 44.136 45.100 -0.274 0.000 0.995 35 G HN 0.350 nan 8.290 nan 0.000 0.573 36 F N 0.242 120.267 119.950 0.125 0.000 2.611 36 F HA 0.960 5.482 4.527 -0.008 0.000 0.374 36 F C 1.267 177.101 175.800 0.056 0.000 1.110 36 F CA 0.250 58.313 58.000 0.104 0.000 1.090 36 F CB 1.246 40.291 39.000 0.075 0.000 1.388 36 F HN 1.813 nan 8.300 nan 0.000 0.501 37 G N 0.054 109.015 108.800 0.269 0.000 2.270 37 G HA2 0.079 4.034 3.960 -0.009 0.000 0.268 37 G HA3 0.079 4.034 3.960 -0.009 0.000 0.268 37 G C -1.921 173.018 174.900 0.065 0.000 1.312 37 G CA -1.002 44.171 45.100 0.121 0.000 1.050 37 G HN 0.701 nan 8.290 nan 0.000 0.474 38 D N 0.676 121.088 120.400 0.021 0.000 2.317 38 D HA 0.629 5.263 4.640 -0.009 0.000 0.252 38 D C 1.406 177.685 176.300 -0.036 0.000 1.174 38 D CA 0.937 54.935 54.000 -0.003 0.000 0.866 38 D CB 1.317 42.112 40.800 -0.008 0.000 1.127 38 D HN 0.895 nan 8.370 nan 0.000 0.467 39 A N 3.981 126.780 122.820 -0.034 0.000 1.940 39 A HA -0.102 4.212 4.320 -0.009 0.000 0.219 39 A C 2.108 179.640 177.584 -0.086 0.000 1.176 39 A CA 1.902 53.895 52.037 -0.073 0.000 0.631 39 A CB -0.821 18.164 19.000 -0.025 0.000 0.814 39 A HN 0.683 nan 8.150 nan 0.000 0.446 40 A N -0.194 122.595 122.820 -0.051 0.000 1.898 40 A HA -0.127 4.188 4.320 -0.009 0.000 0.216 40 A C 1.914 179.466 177.584 -0.053 0.000 1.181 40 A CA 1.471 53.481 52.037 -0.045 0.000 0.620 40 A CB -0.474 18.510 19.000 -0.026 0.000 0.819 40 A HN 0.638 nan 8.150 nan 0.000 0.442 41 E N -0.200 119.969 120.200 -0.051 0.000 2.106 41 E HA -0.130 4.215 4.350 -0.009 0.000 0.192 41 E C 1.879 178.435 176.600 -0.074 0.000 0.984 41 E CA 1.097 57.469 56.400 -0.048 0.000 0.806 41 E CB -0.302 29.378 29.700 -0.033 0.000 0.750 41 E HN 0.680 nan 8.360 nan 0.000 0.458 42 I N 1.220 121.716 120.570 -0.123 0.000 2.179 42 I HA -0.260 3.905 4.170 -0.009 0.000 0.242 42 I C 2.638 178.642 176.117 -0.189 0.000 1.088 42 I CA 1.191 62.366 61.300 -0.207 0.000 1.357 42 I CB -0.145 37.601 38.000 -0.424 0.000 1.051 42 I HN 0.064 nan 8.210 nan 0.000 0.409 43 E N 1.619 121.722 120.200 -0.162 0.000 2.153 43 E HA -0.267 4.077 4.350 -0.009 0.000 0.194 43 E C 2.050 178.618 176.600 -0.054 0.000 0.988 43 E CA 1.551 57.893 56.400 -0.097 0.000 0.811 43 E CB -0.179 29.481 29.700 -0.066 0.000 0.746 43 E HN 0.282 nan 8.360 nan 0.000 0.466 44 K N -0.393 119.977 120.400 -0.050 0.000 2.057 44 K HA -0.072 4.242 4.320 -0.009 0.000 0.206 44 K C 1.975 178.561 176.600 -0.024 0.000 1.050 44 K CA 1.302 57.571 56.287 -0.031 0.000 0.935 44 K CB -0.029 32.454 32.500 -0.027 0.000 0.715 44 K HN 0.081 nan 8.250 nan 0.000 0.439 45 V N 1.601 121.497 119.914 -0.030 0.000 2.307 45 V HA -0.223 3.892 4.120 -0.009 0.000 0.245 45 V C 2.602 178.697 176.094 0.003 0.000 1.045 45 V CA 1.903 64.196 62.300 -0.012 0.000 1.024 45 V CB -0.562 31.252 31.823 -0.015 0.000 0.651 45 V HN 0.411 nan 8.190 nan 0.000 0.449 46 R N 0.286 120.782 120.500 -0.008 0.000 2.080 46 R HA -0.199 4.136 4.340 -0.009 0.000 0.236 46 R C 2.298 178.611 176.300 0.023 0.000 1.137 46 R CA 1.989 58.101 56.100 0.019 0.000 0.943 46 R CB -0.540 29.773 30.300 0.021 0.000 0.846 46 R HN 0.472 nan 8.270 nan 0.000 0.431 47 A N 0.106 122.931 122.820 0.008 0.000 1.933 47 A HA -0.070 4.245 4.320 -0.009 0.000 0.218 47 A C 2.349 179.935 177.584 0.004 0.000 1.175 47 A CA 1.732 53.773 52.037 0.007 0.000 0.628 47 A CB -1.061 17.939 19.000 -0.001 0.000 0.814 47 A HN 0.614 nan 8.150 nan 0.000 0.444 48 G N -0.356 108.444 108.800 0.000 0.000 2.402 48 G HA2 -0.115 3.840 3.960 -0.009 0.000 0.216 48 G HA3 -0.115 3.840 3.960 -0.009 0.000 0.216 48 G C 1.558 176.454 174.900 -0.006 0.000 1.162 48 G CA 0.939 46.033 45.100 -0.010 0.000 0.777 48 G HN 0.421 nan 8.290 nan 0.000 0.539 49 L N 0.574 121.820 121.223 0.039 0.000 2.056 49 L HA -0.028 4.307 4.340 -0.009 0.000 0.207 49 L C 3.421 180.359 176.870 0.113 0.000 1.078 49 L CA 0.965 55.875 54.840 0.117 0.000 0.749 49 L CB -0.378 41.768 42.059 0.144 0.000 0.901 49 L HN 0.309 nan 8.230 nan 0.000 0.433 50 A N -0.011 122.850 122.820 0.067 0.000 1.908 50 A HA -0.202 4.113 4.320 -0.009 0.000 0.218 50 A C 2.484 180.085 177.584 0.029 0.000 1.181 50 A CA 1.915 53.985 52.037 0.055 0.000 0.627 50 A CB -0.679 18.344 19.000 0.037 0.000 0.818 50 A HN 0.423 nan 8.150 nan 0.000 0.445 51 A N -0.903 121.916 122.820 -0.002 0.000 1.872 51 A HA -0.166 4.149 4.320 -0.009 0.000 0.214 51 A C 2.227 179.770 177.584 -0.069 0.000 1.187 51 A CA 1.688 53.709 52.037 -0.026 0.000 0.614 51 A CB -0.624 18.359 19.000 -0.028 0.000 0.826 51 A HN 0.652 nan 8.150 nan 0.000 0.442 52 Q N -1.303 118.413 119.800 -0.141 0.000 2.124 52 Q HA -0.217 4.118 4.340 -0.009 0.000 0.202 52 Q C 1.215 176.976 176.000 -0.398 0.000 0.977 52 Q CA 1.660 57.280 55.803 -0.304 0.000 0.850 52 Q CB -0.131 28.331 28.738 -0.459 0.000 0.901 52 Q HN 0.803 nan 8.270 nan 0.000 0.429 53 H N -1.905 117.168 119.070 0.005 0.000 2.652 53 H HA 0.230 4.781 4.556 -0.008 0.000 0.274 53 H C 0.785 176.114 175.328 0.003 0.000 1.021 53 H CA 0.643 56.694 56.048 0.005 0.000 1.187 53 H CB 1.131 30.897 29.762 0.006 0.000 1.505 53 H HN 0.452 nan 8.280 nan 0.000 0.530 54 G N 1.949 110.795 108.800 0.076 0.000 2.273 54 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.280 54 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.280 54 G C 0.386 175.318 174.900 0.053 0.000 1.047 54 G CA 0.657 45.786 45.100 0.049 0.000 0.869 54 G HN 0.462 nan 8.290 nan 0.000 0.502 55 V N -4.113 115.840 119.914 0.066 0.000 3.126 55 V HA 0.868 4.983 4.120 -0.009 0.000 0.314 55 V C 0.288 176.405 176.094 0.038 0.000 1.138 55 V CA -1.389 60.939 62.300 0.047 0.000 1.034 55 V CB 2.001 33.853 31.823 0.049 0.000 1.075 55 V HN 0.430 nan 8.190 nan 0.000 0.442 56 K N 1.285 121.700 120.400 0.025 0.000 2.234 56 K HA 0.678 4.993 4.320 -0.009 0.000 0.282 56 K C -1.417 175.199 176.600 0.027 0.000 1.039 56 K CA -0.394 55.906 56.287 0.022 0.000 0.928 56 K CB 1.401 33.908 32.500 0.012 0.000 1.039 56 K HN 0.712 nan 8.250 nan 0.000 0.470 57 V N 6.302 126.237 119.914 0.035 0.000 2.525 57 V HA 0.387 4.502 4.120 -0.009 0.000 0.299 57 V C -0.424 175.701 176.094 0.053 0.000 1.034 57 V CA -0.879 61.447 62.300 0.044 0.000 0.863 57 V CB 1.425 33.281 31.823 0.055 0.000 0.999 57 V HN 0.734 nan 8.190 nan 0.000 0.423 58 L N 3.797 125.053 121.223 0.055 0.000 2.313 58 L HA 0.649 4.984 4.340 -0.009 0.000 0.268 58 L C -1.250 175.694 176.870 0.122 0.000 1.010 58 L CA -0.976 53.906 54.840 0.069 0.000 0.814 58 L CB 2.144 44.219 42.059 0.026 0.000 1.304 58 L HN 0.678 nan 8.230 nan 0.000 0.441 59 Y N 1.062 121.362 120.300 -0.000 0.000 2.350 59 Y HA 0.416 4.961 4.550 -0.009 0.000 0.338 59 Y C -1.203 174.696 175.900 -0.002 0.000 0.961 59 Y CA -0.985 57.115 58.100 -0.001 0.000 1.100 59 Y CB 1.492 39.957 38.460 0.008 0.000 1.179 59 Y HN 0.428 nan 8.280 nan 0.000 0.454 60 D N 3.836 123.813 120.400 -0.706 0.000 2.505 60 D HA 0.272 4.907 4.640 -0.009 0.000 0.250 60 D C 0.323 176.116 176.300 -0.845 0.000 1.164 60 D CA -0.312 53.326 54.000 -0.604 0.000 0.870 60 D CB 1.570 42.200 40.800 -0.283 0.000 1.160 60 D HN 0.947 nan 8.370 nan 0.000 0.549 61 G N 2.467 110.781 108.800 -0.810 0.000 3.279 61 G HA2 0.312 4.266 3.960 -0.009 0.000 0.230 61 G HA3 0.312 4.266 3.960 -0.009 0.000 0.230 61 G C 0.741 175.577 174.900 -0.107 0.000 1.230 61 G CA 0.101 44.961 45.100 -0.402 0.000 0.891 61 G HN 0.632 nan 8.290 nan 0.000 0.518 62 A N 0.619 123.337 122.820 -0.171 0.000 2.587 62 A HA 0.222 4.537 4.320 -0.009 0.000 0.235 62 A C 0.321 177.872 177.584 -0.056 0.000 1.044 62 A CA 0.038 52.026 52.037 -0.081 0.000 0.754 62 A CB 0.307 19.243 19.000 -0.108 0.000 0.968 62 A HN 0.260 nan 8.150 nan 0.000 0.509 63 D N 2.666 123.116 120.400 0.083 0.000 2.365 63 D HA 0.245 4.880 4.640 -0.009 0.000 0.237 63 D C 0.862 177.189 176.300 0.044 0.000 1.190 63 D CA -0.171 53.942 54.000 0.187 0.000 0.867 63 D CB 0.258 41.212 40.800 0.257 0.000 1.050 63 D HN 0.440 nan 8.370 nan 0.000 0.491 64 L N 2.759 123.972 121.223 -0.017 0.000 2.633 64 L HA -0.101 4.234 4.340 -0.009 0.000 0.235 64 L C 2.130 179.002 176.870 0.003 0.000 1.163 64 L CA 0.548 55.370 54.840 -0.030 0.000 0.859 64 L CB -0.465 41.559 42.059 -0.059 0.000 0.973 64 L HN 0.356 nan 8.230 nan 0.000 0.451 65 S N -1.197 114.526 115.700 0.037 0.000 2.561 65 S HA -0.003 4.462 4.470 -0.009 0.000 0.225 65 S C 0.727 175.334 174.600 0.012 0.000 0.977 65 S CA 0.010 58.233 58.200 0.039 0.000 0.926 65 S CB -0.153 63.085 63.200 0.064 0.000 0.769 65 S HN 0.352 nan 8.310 nan 0.000 0.533 66 K N 1.065 121.455 120.400 -0.017 0.000 2.293 66 K HA 0.483 4.798 4.320 -0.009 0.000 0.267 66 K C 1.261 177.758 176.600 -0.172 0.000 1.010 66 K CA -0.222 56.026 56.287 -0.066 0.000 0.875 66 K CB 1.371 33.847 32.500 -0.040 0.000 1.106 66 K HN 0.131 nan 8.250 nan 0.000 0.450 67 G N 2.693 111.291 108.800 -0.335 0.000 2.476 67 G HA2 -0.277 3.677 3.960 -0.009 0.000 0.218 67 G HA3 -0.277 3.677 3.960 -0.009 0.000 0.218 67 G C 1.071 175.663 174.900 -0.513 0.000 1.164 67 G CA 0.750 45.334 45.100 -0.859 0.000 0.768 67 G HN 0.558 nan 8.290 nan 0.000 0.560 68 E N 0.814 120.841 120.200 -0.288 0.000 2.150 68 E HA -0.024 4.320 4.350 -0.009 0.000 0.193 68 E C 2.847 179.377 176.600 -0.117 0.000 0.985 68 E CA 0.940 57.243 56.400 -0.162 0.000 0.814 68 E CB -0.498 29.144 29.700 -0.097 0.000 0.752 68 E HN 0.405 nan 8.360 nan 0.000 0.466 69 A N 0.879 123.633 122.820 -0.109 0.000 1.930 69 A HA -0.095 4.220 4.320 -0.009 0.000 0.217 69 A C 2.581 180.116 177.584 -0.081 0.000 1.175 69 A CA 1.087 53.080 52.037 -0.074 0.000 0.627 69 A CB -0.482 18.489 19.000 -0.048 0.000 0.815 69 A HN 0.129 nan 8.150 nan 0.000 0.443 70 V N 0.071 119.925 119.914 -0.100 0.000 2.295 70 V HA -0.271 3.843 4.120 -0.009 0.000 0.246 70 V C 2.610 178.665 176.094 -0.065 0.000 1.049 70 V CA 2.283 64.537 62.300 -0.077 0.000 1.024 70 V CB -0.827 30.963 31.823 -0.055 0.000 0.648 70 V HN 0.531 nan 8.190 nan 0.000 0.447 71 R N 0.256 120.710 120.500 -0.076 0.000 2.120 71 R HA -0.079 4.255 4.340 -0.009 0.000 0.234 71 R C 2.438 178.718 176.300 -0.034 0.000 1.123 71 R CA 1.362 57.432 56.100 -0.050 0.000 0.975 71 R CB -0.753 29.512 30.300 -0.060 0.000 0.866 71 R HN 0.593 nan 8.270 nan 0.000 0.446 72 G N 1.189 109.961 108.800 -0.047 0.000 2.408 72 G HA2 -0.232 3.723 3.960 -0.009 0.000 0.217 72 G HA3 -0.232 3.723 3.960 -0.009 0.000 0.217 72 G C 1.345 176.218 174.900 -0.044 0.000 1.150 72 G CA 0.276 45.353 45.100 -0.038 0.000 0.776 72 G HN 0.193 nan 8.290 nan 0.000 0.542 73 L N 0.905 122.094 121.223 -0.057 0.000 2.012 73 L HA -0.046 4.289 4.340 -0.009 0.000 0.210 73 L C 2.819 179.654 176.870 -0.057 0.000 1.073 73 L CA 1.665 56.463 54.840 -0.070 0.000 0.748 73 L CB -0.590 41.420 42.059 -0.082 0.000 0.891 73 L HN 0.069 nan 8.230 nan 0.000 0.431 74 V N -0.019 119.871 119.914 -0.039 0.000 2.307 74 V HA -0.256 3.859 4.120 -0.009 0.000 0.245 74 V C 2.281 178.353 176.094 -0.038 0.000 1.045 74 V CA 2.026 64.310 62.300 -0.027 0.000 1.024 74 V CB -0.835 30.996 31.823 0.012 0.000 0.651 74 V HN 0.470 nan 8.190 nan 0.000 0.449 75 D N -0.062 120.340 120.400 0.004 0.000 2.178 75 D HA -0.154 4.480 4.640 -0.009 0.000 0.201 75 D C 2.011 178.286 176.300 -0.040 0.000 0.980 75 D CA 1.388 55.401 54.000 0.021 0.000 0.842 75 D CB -0.316 40.527 40.800 0.071 0.000 0.948 75 D HN 0.466 nan 8.370 nan 0.000 0.472 76 N N 0.529 119.202 118.700 -0.044 0.000 2.300 76 N HA -0.053 4.682 4.740 -0.009 0.000 0.179 76 N C 1.589 177.060 175.510 -0.066 0.000 1.016 76 N CA 1.156 54.176 53.050 -0.050 0.000 0.876 76 N CB 0.018 38.476 38.487 -0.049 0.000 0.979 76 N HN 0.018 nan 8.380 nan 0.000 0.432 77 A N -0.006 122.768 122.820 -0.078 0.000 1.902 77 A HA -0.070 4.245 4.320 -0.009 0.000 0.217 77 A C 2.325 179.847 177.584 -0.104 0.000 1.181 77 A CA 1.584 53.572 52.037 -0.080 0.000 0.623 77 A CB -0.913 18.042 19.000 -0.076 0.000 0.818 77 A HN 0.163 nan 8.150 nan 0.000 0.443 78 V N -0.005 119.808 119.914 -0.168 0.000 2.343 78 V HA -0.259 3.855 4.120 -0.009 0.000 0.247 78 V C 2.650 178.664 176.094 -0.134 0.000 1.051 78 V CA 2.202 64.363 62.300 -0.231 0.000 1.036 78 V CB -0.811 30.689 31.823 -0.539 0.000 0.654 78 V HN 0.516 nan 8.190 nan 0.000 0.451 79 R N -0.442 120.001 120.500 -0.095 0.000 2.081 79 R HA -0.181 4.154 4.340 -0.009 0.000 0.235 79 R C 2.391 178.666 176.300 -0.041 0.000 1.131 79 R CA 1.719 57.789 56.100 -0.051 0.000 0.960 79 R CB -0.264 30.017 30.300 -0.032 0.000 0.856 79 R HN 0.607 nan 8.270 nan 0.000 0.436 80 Q N -0.788 118.986 119.800 -0.044 0.000 2.163 80 Q HA 0.054 4.389 4.340 -0.009 0.000 0.198 80 Q C 1.853 177.834 176.000 -0.031 0.000 0.954 80 Q CA 0.780 56.564 55.803 -0.032 0.000 0.851 80 Q CB 0.317 29.038 28.738 -0.028 0.000 0.928 80 Q HN 0.233 nan 8.270 nan 0.000 0.459 81 M N -1.592 117.983 119.600 -0.041 0.000 2.509 81 M HA 0.192 4.667 4.480 -0.009 0.000 0.250 81 M C 1.203 177.479 176.300 -0.040 0.000 1.132 81 M CA 1.018 56.296 55.300 -0.036 0.000 1.080 81 M CB 0.469 33.046 32.600 -0.038 0.000 1.408 81 M HN 0.415 nan 8.290 nan 0.000 0.484 82 G N 2.473 111.243 108.800 -0.051 0.000 2.195 82 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.246 82 G HA3 -0.270 3.685 3.960 -0.009 0.000 0.246 82 G C 0.323 175.189 174.900 -0.056 0.000 0.984 82 G CA 0.539 45.612 45.100 -0.046 0.000 0.633 82 G HN 0.571 nan 8.290 nan 0.000 0.525 83 R N -1.502 118.953 120.500 -0.074 0.000 2.829 83 R HA 0.684 5.019 4.340 -0.009 0.000 0.284 83 R C -1.744 174.512 176.300 -0.074 0.000 1.006 83 R CA -0.703 55.354 56.100 -0.071 0.000 0.844 83 R CB 0.625 30.911 30.300 -0.024 0.000 1.309 83 R HN 0.796 nan 8.270 nan 0.000 0.494 84 I N 1.526 122.072 120.570 -0.040 0.000 2.531 84 I HA 0.268 4.432 4.170 -0.009 0.000 0.283 84 I C -0.659 175.500 176.117 0.071 0.000 1.083 84 I CA -0.552 60.743 61.300 -0.009 0.000 1.071 84 I CB 1.786 39.760 38.000 -0.044 0.000 1.210 84 I HN 0.746 nan 8.210 nan 0.000 0.450 85 D N 6.753 127.217 120.400 0.106 0.000 2.262 85 D HA 0.243 4.878 4.640 -0.009 0.000 0.212 85 D C 0.272 176.697 176.300 0.208 0.000 0.964 85 D CA 1.037 55.189 54.000 0.253 0.000 0.875 85 D CB 1.068 42.020 40.800 0.253 0.000 0.996 85 D HN 0.346 nan 8.370 nan 0.000 0.497 86 I N 1.392 122.031 120.570 0.115 0.000 2.498 86 I HA 0.243 4.407 4.170 -0.009 0.000 0.290 86 I C -1.198 174.936 176.117 0.029 0.000 1.032 86 I CA -0.895 60.444 61.300 0.066 0.000 1.073 86 I CB 2.802 40.843 38.000 0.069 0.000 1.251 86 I HN -0.205 nan 8.210 nan 0.000 0.426 87 L N 8.193 129.424 121.223 0.013 0.000 2.343 87 L HA 0.591 4.926 4.340 -0.009 0.000 0.278 87 L C -1.123 175.749 176.870 0.002 0.000 0.996 87 L CA -0.410 54.433 54.840 0.006 0.000 0.831 87 L CB 1.664 43.728 42.059 0.009 0.000 1.232 87 L HN 0.318 nan 8.230 nan 0.000 0.413 88 V N 4.877 124.791 119.914 -0.000 0.000 2.328 88 V HA 0.396 4.510 4.120 -0.009 0.000 0.278 88 V C -0.094 175.996 176.094 -0.007 0.000 1.021 88 V CA -0.527 61.773 62.300 -0.001 0.000 0.838 88 V CB 1.089 32.913 31.823 0.002 0.000 0.999 88 V HN 0.783 nan 8.190 nan 0.000 0.447 89 N N 4.300 122.996 118.700 -0.007 0.000 2.521 89 N HA 0.210 4.945 4.740 -0.009 0.000 0.236 89 N C 0.940 176.439 175.510 -0.018 0.000 1.067 89 N CA -0.292 52.748 53.050 -0.018 0.000 0.939 89 N CB 0.499 38.974 38.487 -0.021 0.000 1.201 89 N HN 0.693 nan 8.380 nan 0.000 0.511 90 N N 2.154 120.845 118.700 -0.015 0.000 2.460 90 N HA 0.044 4.779 4.740 -0.009 0.000 0.193 90 N C 0.121 175.632 175.510 0.002 0.000 1.080 90 N CA -0.071 52.977 53.050 -0.004 0.000 0.869 90 N CB 0.347 38.838 38.487 0.006 0.000 1.201 90 N HN 0.421 nan 8.380 nan 0.000 0.457 91 A N 0.686 123.499 122.820 -0.011 0.000 2.587 91 A HA 0.454 4.769 4.320 -0.009 0.000 0.235 91 A C 0.516 178.109 177.584 0.015 0.000 1.044 91 A CA 0.892 52.925 52.037 -0.005 0.000 0.754 91 A CB -0.294 18.683 19.000 -0.039 0.000 0.968 91 A HN 0.446 nan 8.150 nan 0.000 0.509 92 G N 0.429 109.262 108.800 0.054 0.000 2.673 92 G HA2 0.612 4.567 3.960 -0.009 0.000 0.292 92 G HA3 0.612 4.567 3.960 -0.009 0.000 0.292 92 G C -0.811 174.174 174.900 0.142 0.000 1.450 92 G CA -0.112 45.041 45.100 0.088 0.000 0.837 92 G HN 1.523 nan 8.290 nan 0.000 0.505 93 I N -2.400 118.277 120.570 0.178 0.000 3.145 93 I HA 0.950 5.115 4.170 -0.009 0.000 0.313 93 I C -0.932 175.352 176.117 0.279 0.000 1.122 93 I CA -1.304 60.112 61.300 0.194 0.000 0.987 93 I CB 2.509 40.599 38.000 0.150 0.000 1.236 93 I HN 0.630 nan 8.210 nan 0.000 0.453 94 Q N 1.311 121.246 119.800 0.226 0.000 2.501 94 Q HA 0.600 4.935 4.340 -0.009 0.000 0.288 94 Q C -1.807 174.342 176.000 0.249 0.000 1.051 94 Q CA -0.504 55.434 55.803 0.225 0.000 0.788 94 Q CB 2.078 30.838 28.738 0.037 0.000 1.469 94 Q HN 0.843 nan 8.270 nan 0.000 0.416 95 H N -0.711 118.445 119.070 0.143 0.000 3.137 95 H HA 0.509 5.060 4.556 -0.009 0.000 0.336 95 H C -1.705 173.663 175.328 0.067 0.000 1.055 95 H CA -0.250 55.824 56.048 0.044 0.000 1.349 95 H CB 1.739 31.471 29.762 -0.050 0.000 1.939 95 H HN 0.630 nan 8.280 nan 0.000 0.487 96 T N 3.529 117.780 114.554 -0.505 0.000 2.794 96 T HA 0.873 5.218 4.350 -0.009 0.000 0.280 96 T C -0.836 173.617 174.700 -0.411 0.000 0.987 96 T CA 0.175 62.117 62.100 -0.262 0.000 0.993 96 T CB 1.059 69.841 68.868 -0.142 0.000 0.939 96 T HN 0.847 nan 8.240 nan 0.000 0.449 97 A N 2.620 125.389 122.820 -0.086 0.000 2.549 97 A HA 0.513 4.828 4.320 -0.009 0.000 0.297 97 A C -1.279 176.425 177.584 0.201 0.000 0.983 97 A CA -0.941 51.081 52.037 -0.026 0.000 0.654 97 A CB 0.402 19.298 19.000 -0.174 0.000 1.319 97 A HN 0.738 nan 8.150 nan 0.000 0.428 98 L N 2.059 123.367 121.223 0.142 0.000 2.483 98 L HA 0.153 4.487 4.340 -0.009 0.000 0.275 98 L C 1.687 178.700 176.870 0.237 0.000 1.220 98 L CA -0.091 54.842 54.840 0.156 0.000 0.833 98 L CB 0.334 42.448 42.059 0.092 0.000 1.102 98 L HN 0.806 nan 8.230 nan 0.000 0.490 99 I N 1.121 121.803 120.570 0.188 0.000 2.194 99 I HA -0.290 3.874 4.170 -0.009 0.000 0.246 99 I C 2.325 178.524 176.117 0.136 0.000 1.093 99 I CA 1.386 62.781 61.300 0.158 0.000 1.355 99 I CB -0.272 37.755 38.000 0.045 0.000 1.046 99 I HN 0.790 nan 8.210 nan 0.000 0.413 100 E N 0.279 120.534 120.200 0.091 0.000 2.347 100 E HA -0.189 4.156 4.350 -0.009 0.000 0.196 100 E C 0.533 177.185 176.600 0.086 0.000 1.008 100 E CA 1.033 57.471 56.400 0.063 0.000 0.852 100 E CB -0.274 29.448 29.700 0.038 0.000 0.783 100 E HN 0.555 nan 8.360 nan 0.000 0.505 101 D N -0.021 120.453 120.400 0.124 0.000 2.398 101 D HA 0.074 4.709 4.640 -0.009 0.000 0.210 101 D C -0.429 175.961 176.300 0.150 0.000 1.094 101 D CA -0.263 53.801 54.000 0.106 0.000 0.839 101 D CB -0.155 40.688 40.800 0.071 0.000 0.963 101 D HN 0.065 nan 8.370 nan 0.000 0.506 102 F N 2.976 122.986 119.950 0.101 0.000 2.494 102 F HA 0.179 4.701 4.527 -0.008 0.000 0.369 102 F C -1.830 174.043 175.800 0.122 0.000 1.098 102 F CA -1.786 56.316 58.000 0.169 0.000 1.154 102 F CB 0.615 39.731 39.000 0.194 0.000 1.103 102 F HN -0.269 nan 8.300 nan 0.000 0.549 103 P HA 0.007 nan 4.420 nan 0.000 0.264 103 P C 0.648 178.099 177.300 0.250 0.000 1.193 103 P CA 0.266 63.430 63.100 0.106 0.000 0.763 103 P CB 0.797 32.457 31.700 -0.066 0.000 0.810 104 T N 1.546 116.205 114.554 0.176 0.000 2.759 104 T HA -0.159 4.186 4.350 -0.009 0.000 0.269 104 T C 1.292 176.131 174.700 0.231 0.000 1.042 104 T CA 1.523 63.739 62.100 0.193 0.000 1.140 104 T CB -0.315 68.607 68.868 0.089 0.000 0.864 104 T HN 0.491 nan 8.240 nan 0.000 0.455 105 E N 1.006 121.289 120.200 0.139 0.000 2.110 105 E HA -0.061 4.284 4.350 -0.009 0.000 0.193 105 E C 2.331 179.001 176.600 0.117 0.000 0.988 105 E CA 0.881 57.342 56.400 0.101 0.000 0.804 105 E CB -0.083 29.639 29.700 0.037 0.000 0.745 105 E HN 0.228 nan 8.360 nan 0.000 0.458 106 K N -0.093 120.374 120.400 0.112 0.000 2.116 106 K HA -0.071 4.243 4.320 -0.009 0.000 0.203 106 K C 1.855 178.695 176.600 0.400 0.000 1.052 106 K CA 0.628 56.983 56.287 0.113 0.000 0.952 106 K CB -0.494 31.846 32.500 -0.267 0.000 0.729 106 K HN 0.349 nan 8.250 nan 0.000 0.446 107 W N 2.999 124.507 121.300 0.346 0.000 2.355 107 W HA -0.209 4.446 4.660 -0.009 0.000 0.309 107 W C 0.773 177.353 176.519 0.102 0.000 1.206 107 W CA 1.556 59.022 57.345 0.202 0.000 1.284 107 W CB -0.122 29.392 29.460 0.089 0.000 1.145 107 W HN 0.067 nan 8.180 nan 0.000 0.502 108 D N 0.659 121.237 120.400 0.296 0.000 2.117 108 D HA -0.135 4.500 4.640 -0.009 0.000 0.197 108 D C 2.379 178.701 176.300 0.037 0.000 0.987 108 D CA 2.060 56.148 54.000 0.146 0.000 0.829 108 D CB -0.850 40.060 40.800 0.183 0.000 0.961 108 D HN 0.191 nan 8.370 nan 0.000 0.460 109 A N 0.659 123.518 122.820 0.066 0.000 1.902 109 A HA -0.114 4.200 4.320 -0.009 0.000 0.217 109 A C 2.372 179.967 177.584 0.018 0.000 1.181 109 A CA 0.829 52.894 52.037 0.047 0.000 0.623 109 A CB -0.655 18.383 19.000 0.063 0.000 0.818 109 A HN 0.178 nan 8.150 nan 0.000 0.443 110 I N -1.038 119.534 120.570 0.004 0.000 2.252 110 I HA -0.210 3.955 4.170 -0.009 0.000 0.245 110 I C 2.267 178.293 176.117 -0.152 0.000 1.102 110 I CA 0.809 62.092 61.300 -0.029 0.000 1.385 110 I CB -0.218 37.793 38.000 0.018 0.000 1.064 110 I HN 0.228 nan 8.210 nan 0.000 0.414 111 L N 0.652 121.708 121.223 -0.279 0.000 2.046 111 L HA -0.149 4.185 4.340 -0.009 0.000 0.208 111 L C 2.645 179.429 176.870 -0.143 0.000 1.077 111 L CA 2.017 56.678 54.840 -0.299 0.000 0.747 111 L CB -0.940 40.876 42.059 -0.405 0.000 0.896 111 L HN 0.190 nan 8.230 nan 0.000 0.432 112 A N -1.160 121.616 122.820 -0.073 0.000 1.902 112 A HA -0.189 4.126 4.320 -0.009 0.000 0.217 112 A C 2.209 179.793 177.584 0.000 0.000 1.181 112 A CA 1.999 54.032 52.037 -0.006 0.000 0.623 112 A CB -0.675 18.340 19.000 0.026 0.000 0.818 112 A HN 0.341 nan 8.150 nan 0.000 0.443 113 L N -0.354 120.862 121.223 -0.012 0.000 2.145 113 L HA 0.091 4.426 4.340 -0.009 0.000 0.201 113 L C 1.516 178.362 176.870 -0.041 0.000 1.075 113 L CA 1.965 56.801 54.840 -0.007 0.000 0.773 113 L CB -0.675 41.395 42.059 0.020 0.000 0.936 113 L HN 0.282 nan 8.230 nan 0.000 0.451 114 N N -0.872 117.787 118.700 -0.068 0.000 2.396 114 N HA -0.074 4.661 4.740 -0.009 0.000 0.180 114 N C 1.311 176.731 175.510 -0.150 0.000 1.028 114 N CA 1.376 54.356 53.050 -0.116 0.000 0.893 114 N CB 0.131 38.517 38.487 -0.169 0.000 0.967 114 N HN 0.359 nan 8.380 nan 0.000 0.440 115 L N -1.344 119.790 121.223 -0.149 0.000 2.691 115 L HA 0.325 4.659 4.340 -0.009 0.000 0.185 115 L C 1.658 178.417 176.870 -0.185 0.000 1.081 115 L CA 0.842 55.574 54.840 -0.179 0.000 0.865 115 L CB -0.704 41.243 42.059 -0.187 0.000 1.370 115 L HN -0.173 nan 8.230 nan 0.000 0.488 116 S N 0.657 116.290 115.700 -0.111 0.000 2.400 116 S HA -0.104 4.360 4.470 -0.009 0.000 0.232 116 S C 1.983 176.599 174.600 0.026 0.000 1.025 116 S CA 1.215 59.393 58.200 -0.037 0.000 0.993 116 S CB -0.549 62.697 63.200 0.077 0.000 0.808 116 S HN 0.611 nan 8.310 nan 0.000 0.478 117 A N 0.914 123.749 122.820 0.025 0.000 2.019 117 A HA -0.014 4.301 4.320 -0.009 0.000 0.219 117 A C 2.254 179.799 177.584 -0.065 0.000 1.164 117 A CA 1.149 53.206 52.037 0.034 0.000 0.644 117 A CB -0.654 18.345 19.000 -0.001 0.000 0.805 117 A HN 0.360 nan 8.150 nan 0.000 0.449 118 V N -0.925 118.896 119.914 -0.155 0.000 2.358 118 V HA -0.218 3.897 4.120 -0.009 0.000 0.246 118 V C 2.242 178.122 176.094 -0.357 0.000 1.047 118 V CA 2.008 64.176 62.300 -0.220 0.000 1.035 118 V CB -0.982 30.677 31.823 -0.274 0.000 0.658 118 V HN 0.682 nan 8.190 nan 0.000 0.452 119 F N 1.166 120.672 119.950 -0.741 0.000 2.046 119 F HA -0.218 4.303 4.527 -0.010 0.000 0.297 119 F C 2.571 178.192 175.800 -0.299 0.000 1.123 119 F CA 2.057 59.595 58.000 -0.770 0.000 1.199 119 F CB -0.891 37.659 39.000 -0.750 0.000 0.972 119 F HN 0.253 nan 8.300 nan 0.000 0.474 120 H N -0.097 118.632 119.070 -0.569 0.000 2.353 120 H HA -0.051 4.500 4.556 -0.008 0.000 0.300 120 H C 2.529 177.664 175.328 -0.321 0.000 1.090 120 H CA 1.374 57.077 56.048 -0.576 0.000 1.327 120 H CB -1.182 28.400 29.762 -0.300 0.000 1.383 120 H HN 0.468 nan 8.280 nan 0.000 0.508 121 G N 0.095 108.846 108.800 -0.082 0.000 2.421 121 G HA2 -0.255 3.699 3.960 -0.009 0.000 0.216 121 G HA3 -0.255 3.699 3.960 -0.009 0.000 0.216 121 G C 1.856 176.738 174.900 -0.030 0.000 1.171 121 G CA 1.490 46.563 45.100 -0.046 0.000 0.775 121 G HN 0.351 nan 8.290 nan 0.000 0.543 122 T N 1.768 116.320 114.554 -0.003 0.000 2.684 122 T HA -0.037 4.308 4.350 -0.009 0.000 0.267 122 T C 2.814 177.535 174.700 0.035 0.000 1.036 122 T CA 1.665 63.816 62.100 0.085 0.000 1.148 122 T CB -0.453 68.609 68.868 0.323 0.000 0.863 122 T HN 0.381 nan 8.240 nan 0.000 0.436 123 A N 1.326 124.111 122.820 -0.058 0.000 1.940 123 A HA 0.087 4.402 4.320 -0.009 0.000 0.219 123 A C 2.577 180.121 177.584 -0.067 0.000 1.176 123 A CA 1.938 53.918 52.037 -0.095 0.000 0.631 123 A CB -0.971 17.835 19.000 -0.323 0.000 0.814 123 A HN 0.530 nan 8.150 nan 0.000 0.446 124 A N -0.750 122.033 122.820 -0.060 0.000 1.970 124 A HA 0.360 4.675 4.320 -0.009 0.000 0.216 124 A C 2.375 179.997 177.584 0.063 0.000 1.170 124 A CA 1.565 53.596 52.037 -0.010 0.000 0.645 124 A CB -0.656 18.346 19.000 0.003 0.000 0.816 124 A HN 0.932 nan 8.150 nan 0.000 0.447 125 A N -0.177 122.681 122.820 0.064 0.000 1.930 125 A HA 0.139 4.454 4.320 -0.009 0.000 0.215 125 A C 2.061 179.694 177.584 0.081 0.000 1.176 125 A CA 0.966 53.074 52.037 0.117 0.000 0.632 125 A CB -0.511 18.529 19.000 0.067 0.000 0.819 125 A HN 0.422 nan 8.150 nan 0.000 0.445 126 L N -0.355 120.880 121.223 0.020 0.000 2.013 126 L HA -0.178 4.157 4.340 -0.009 0.000 0.212 126 L C -0.453 176.397 176.870 -0.034 0.000 1.073 126 L CA 1.851 56.687 54.840 -0.007 0.000 0.753 126 L CB -1.571 40.479 42.059 -0.015 0.000 0.890 126 L HN 0.246 nan 8.230 nan 0.000 0.432 127 P HA -0.152 nan 4.420 nan 0.000 0.216 127 P C 1.390 178.599 177.300 -0.152 0.000 1.150 127 P CA 1.346 64.351 63.100 -0.158 0.000 0.837 127 P CB -0.110 31.438 31.700 -0.253 0.000 0.786 128 H N -1.486 117.584 119.070 -0.000 0.000 2.326 128 H HA 0.050 4.601 4.556 -0.009 0.000 0.301 128 H C 2.011 177.349 175.328 0.016 0.000 1.081 128 H CA 1.319 57.372 56.048 0.007 0.000 1.334 128 H CB -0.794 28.972 29.762 0.008 0.000 1.385 128 H HN 0.189 nan 8.280 nan 0.000 0.504 129 M N 0.592 120.272 119.600 0.134 0.000 2.117 129 M HA -0.140 4.335 4.480 -0.009 0.000 0.262 129 M C 2.265 178.592 176.300 0.045 0.000 1.065 129 M CA 1.451 56.799 55.300 0.080 0.000 1.114 129 M CB -0.130 32.487 32.600 0.028 0.000 1.361 129 M HN 0.109 nan 8.290 nan 0.000 0.408 130 K N 0.427 120.836 120.400 0.016 0.000 2.057 130 K HA -0.133 4.181 4.320 -0.009 0.000 0.207 130 K C 1.918 178.529 176.600 0.018 0.000 1.049 130 K CA 1.238 57.526 56.287 0.002 0.000 0.931 130 K CB -0.108 32.382 32.500 -0.017 0.000 0.714 130 K HN 0.319 nan 8.250 nan 0.000 0.440 131 K N 0.812 121.228 120.400 0.026 0.000 2.148 131 K HA -0.144 4.171 4.320 -0.009 0.000 0.204 131 K C 2.064 178.694 176.600 0.051 0.000 1.050 131 K CA 1.157 57.464 56.287 0.033 0.000 0.942 131 K CB 0.052 32.574 32.500 0.036 0.000 0.724 131 K HN 0.207 nan 8.250 nan 0.000 0.446 132 Q N -0.609 119.236 119.800 0.075 0.000 2.311 132 Q HA 0.005 4.340 4.340 -0.009 0.000 0.203 132 Q C 1.043 177.106 176.000 0.105 0.000 0.954 132 Q CA 0.719 56.578 55.803 0.093 0.000 0.885 132 Q CB 0.416 29.232 28.738 0.130 0.000 0.963 132 Q HN 0.519 nan 8.270 nan 0.000 0.471 133 G N 0.769 109.622 108.800 0.088 0.000 2.155 133 G HA2 -0.313 3.642 3.960 -0.009 0.000 0.257 133 G HA3 -0.313 3.642 3.960 -0.009 0.000 0.257 133 G C -0.311 174.682 174.900 0.155 0.000 0.983 133 G CA 0.445 45.596 45.100 0.085 0.000 0.676 133 G HN 0.344 nan 8.290 nan 0.000 0.528 134 F N -0.200 119.746 119.950 -0.007 0.000 2.604 134 F HA 0.607 5.129 4.527 -0.008 0.000 0.316 134 F C -0.023 175.772 175.800 -0.009 0.000 1.136 134 F CA 0.256 58.249 58.000 -0.012 0.000 0.989 134 F CB 1.789 40.780 39.000 -0.015 0.000 1.258 134 F HN 0.606 nan 8.300 nan 0.000 0.451 135 G N 4.749 113.080 108.800 -0.781 0.000 2.732 135 G HA2 0.587 4.542 3.960 -0.009 0.000 0.296 135 G HA3 0.587 4.542 3.960 -0.009 0.000 0.296 135 G C -2.294 172.256 174.900 -0.584 0.000 1.448 135 G CA -1.007 43.814 45.100 -0.465 0.000 0.911 135 G HN 0.501 nan 8.290 nan 0.000 0.528 136 R N 1.664 121.979 120.500 -0.307 0.000 2.500 136 R HA 0.336 4.671 4.340 -0.009 0.000 0.299 136 R C -1.001 175.243 176.300 -0.093 0.000 1.038 136 R CA -0.775 55.198 56.100 -0.211 0.000 0.903 136 R CB 1.683 31.899 30.300 -0.139 0.000 1.177 136 R HN 0.411 nan 8.270 nan 0.000 0.455 137 I N 5.319 125.841 120.570 -0.081 0.000 2.339 137 I HA 0.443 4.607 4.170 -0.009 0.000 0.290 137 I C 0.433 176.535 176.117 -0.026 0.000 0.994 137 I CA -0.724 60.557 61.300 -0.031 0.000 1.191 137 I CB 1.270 39.265 38.000 -0.008 0.000 1.343 137 I HN 0.465 nan 8.210 nan 0.000 0.458 138 I N 6.465 127.028 120.570 -0.012 0.000 2.420 138 I HA 0.289 4.454 4.170 -0.009 0.000 0.282 138 I C -0.177 175.940 176.117 -0.000 0.000 1.019 138 I CA -0.396 60.898 61.300 -0.009 0.000 1.130 138 I CB 0.936 38.931 38.000 -0.008 0.000 1.262 138 I HN 0.498 nan 8.210 nan 0.000 0.454 139 N N 6.902 125.604 118.700 0.002 0.000 2.422 139 N HA 0.381 5.116 4.740 -0.009 0.000 0.266 139 N C -0.652 174.849 175.510 -0.015 0.000 1.007 139 N CA -0.727 52.323 53.050 -0.000 0.000 0.941 139 N CB 1.602 40.100 38.487 0.018 0.000 1.115 139 N HN 0.366 nan 8.380 nan 0.000 0.492 140 I N 2.798 123.358 120.570 -0.017 0.000 2.278 140 I HA 0.171 4.336 4.170 -0.009 0.000 0.296 140 I C 0.992 177.084 176.117 -0.041 0.000 1.121 140 I CA 0.026 61.315 61.300 -0.019 0.000 1.267 140 I CB -0.454 37.546 38.000 0.001 0.000 1.447 140 I HN 0.624 nan 8.210 nan 0.000 0.509 141 A N 5.066 127.848 122.820 -0.063 0.000 3.802 141 A HA 0.722 5.036 4.320 -0.009 0.000 0.184 141 A C 0.594 178.118 177.584 -0.100 0.000 1.893 141 A CA 0.229 52.204 52.037 -0.104 0.000 1.357 141 A CB 0.407 19.336 19.000 -0.118 0.000 1.178 141 A HN 0.603 nan 8.150 nan 0.000 0.371 142 S N -5.237 110.382 115.700 -0.136 0.000 2.688 142 S HA 0.420 4.885 4.470 -0.009 0.000 0.269 142 S C 0.292 174.705 174.600 -0.313 0.000 1.060 142 S CA 0.554 58.656 58.200 -0.165 0.000 0.844 142 S CB 0.252 63.462 63.200 0.017 0.000 1.095 142 S HN 1.755 nan 8.310 nan 0.000 0.466 143 A N 0.918 123.378 122.820 -0.600 0.000 2.070 143 A HA 0.035 4.350 4.320 -0.009 0.000 0.220 143 A C 1.220 178.452 177.584 -0.588 0.000 1.159 143 A CA 1.777 53.323 52.037 -0.819 0.000 0.656 143 A CB -1.057 16.902 19.000 -1.735 0.000 0.800 143 A HN 0.873 nan 8.150 nan 0.000 0.453 144 H N -1.297 117.588 119.070 -0.308 0.000 2.553 144 H HA 0.129 4.680 4.556 -0.009 0.000 0.269 144 H C 1.916 177.229 175.328 -0.025 0.000 1.011 144 H CA 0.170 56.197 56.048 -0.035 0.000 1.150 144 H CB 0.235 30.111 29.762 0.190 0.000 1.339 144 H HN 0.514 nan 8.280 nan 0.000 0.604 145 G N -0.610 108.098 108.800 -0.155 0.000 2.887 145 G HA2 0.046 4.000 3.960 -0.009 0.000 0.211 145 G HA3 0.046 4.000 3.960 -0.009 0.000 0.211 145 G C 1.064 175.465 174.900 -0.832 0.000 1.152 145 G CA -0.030 44.830 45.100 -0.399 0.000 0.769 145 G HN 0.276 nan 8.290 nan 0.000 0.541 146 L N -0.222 120.719 121.223 -0.469 0.000 2.685 146 L HA 0.313 4.648 4.340 -0.009 0.000 0.235 146 L C 0.609 177.459 176.870 -0.034 0.000 1.070 146 L CA 0.031 54.683 54.840 -0.313 0.000 0.888 146 L CB 0.706 42.643 42.059 -0.203 0.000 1.203 146 L HN 0.125 nan 8.230 nan 0.000 0.499 147 V N -3.744 116.226 119.914 0.094 0.000 3.156 147 V HA 0.953 5.068 4.120 -0.009 0.000 0.310 147 V C -0.854 175.475 176.094 0.393 0.000 1.234 147 V CA -0.696 61.750 62.300 0.243 0.000 1.065 147 V CB 1.565 33.502 31.823 0.191 0.000 1.088 147 V HN -0.072 nan 8.190 nan 0.000 0.451 148 A N 0.105 123.127 122.820 0.337 0.000 2.386 148 A HA 0.980 5.294 4.320 -0.009 0.000 0.308 148 A C -0.313 177.479 177.584 0.346 0.000 1.128 148 A CA -0.591 51.639 52.037 0.321 0.000 0.789 148 A CB 1.832 20.922 19.000 0.149 0.000 1.325 148 A HN 1.205 nan 8.150 nan 0.000 0.437 149 S N -0.630 115.211 115.700 0.234 0.000 2.540 149 S HA 0.678 5.143 4.470 -0.009 0.000 0.275 149 S C -0.080 174.587 174.600 0.112 0.000 1.123 149 S CA -0.034 58.302 58.200 0.226 0.000 0.907 149 S CB 1.715 65.133 63.200 0.363 0.000 1.081 149 S HN 1.531 nan 8.310 nan 0.000 0.476 150 A N 2.417 125.306 122.820 0.115 0.000 2.445 150 A HA 0.499 4.813 4.320 -0.009 0.000 0.242 150 A C 0.818 178.459 177.584 0.095 0.000 1.075 150 A CA -0.033 52.059 52.037 0.092 0.000 0.777 150 A CB -0.271 18.778 19.000 0.082 0.000 1.013 150 A HN 1.020 nan 8.150 nan 0.000 0.493 151 N N -0.291 118.474 118.700 0.108 0.000 2.909 151 N HA -0.141 4.594 4.740 -0.009 0.000 0.242 151 N C -0.281 175.347 175.510 0.196 0.000 0.975 151 N CA 1.738 54.874 53.050 0.144 0.000 0.921 151 N CB -1.065 37.478 38.487 0.094 0.000 1.112 151 N HN 0.809 nan 8.380 nan 0.000 0.581 152 K N 0.413 120.902 120.400 0.148 0.000 3.084 152 K HA 0.215 4.529 4.320 -0.009 0.000 0.210 152 K C 1.246 177.913 176.600 0.110 0.000 1.137 152 K CA 0.406 56.785 56.287 0.153 0.000 1.010 152 K CB 0.622 33.112 32.500 -0.018 0.000 0.806 152 K HN 0.258 nan 8.250 nan 0.000 0.460 153 S N 0.304 116.048 115.700 0.072 0.000 2.359 153 S HA -0.278 4.187 4.470 -0.009 0.000 0.223 153 S C 2.210 176.784 174.600 -0.043 0.000 1.039 153 S CA 1.402 59.602 58.200 -0.001 0.000 1.042 153 S CB -0.240 62.945 63.200 -0.025 0.000 0.915 153 S HN 0.371 nan 8.310 nan 0.000 0.439 154 A N 0.660 123.320 122.820 -0.267 0.000 1.877 154 A HA -0.013 4.301 4.320 -0.009 0.000 0.216 154 A C 2.121 179.568 177.584 -0.229 0.000 1.186 154 A CA 1.569 53.330 52.037 -0.460 0.000 0.620 154 A CB -1.338 17.396 19.000 -0.443 0.000 0.822 154 A HN 0.667 nan 8.150 nan 0.000 0.443 155 Y N 0.550 120.785 120.300 -0.107 0.000 2.145 155 Y HA -0.195 4.350 4.550 -0.008 0.000 0.286 155 Y C 2.412 178.285 175.900 -0.046 0.000 1.145 155 Y CA 2.082 60.156 58.100 -0.044 0.000 1.148 155 Y CB -0.246 38.235 38.460 0.034 0.000 0.981 155 Y HN 0.075 nan 8.280 nan 0.000 0.507 156 V N 0.266 120.256 119.914 0.127 0.000 2.343 156 V HA -0.338 3.777 4.120 -0.009 0.000 0.247 156 V C 2.635 178.754 176.094 0.042 0.000 1.051 156 V CA 1.786 64.151 62.300 0.108 0.000 1.036 156 V CB -1.579 30.281 31.823 0.062 0.000 0.654 156 V HN 0.566 nan 8.190 nan 0.000 0.451 157 A N 0.073 122.852 122.820 -0.068 0.000 1.877 157 A HA -0.137 4.178 4.320 -0.009 0.000 0.216 157 A C 2.435 179.951 177.584 -0.114 0.000 1.186 157 A CA 2.223 54.203 52.037 -0.096 0.000 0.620 157 A CB -0.866 18.069 19.000 -0.107 0.000 0.822 157 A HN 0.574 nan 8.150 nan 0.000 0.443 158 A N -0.526 122.158 122.820 -0.226 0.000 1.902 158 A HA -0.136 4.178 4.320 -0.009 0.000 0.217 158 A C 2.087 179.562 177.584 -0.183 0.000 1.181 158 A CA 1.799 53.693 52.037 -0.238 0.000 0.623 158 A CB -0.334 18.481 19.000 -0.308 0.000 0.818 158 A HN 0.350 nan 8.150 nan 0.000 0.443 159 K N -0.682 119.593 120.400 -0.208 0.000 2.097 159 K HA -0.126 4.189 4.320 -0.009 0.000 0.205 159 K C 1.808 178.363 176.600 -0.075 0.000 1.050 159 K CA 1.688 57.863 56.287 -0.186 0.000 0.938 159 K CB -0.619 31.733 32.500 -0.246 0.000 0.718 159 K HN 0.686 nan 8.250 nan 0.000 0.442 160 H N -0.158 118.855 119.070 -0.096 0.000 2.387 160 H HA -0.043 4.507 4.556 -0.009 0.000 0.299 160 H C 2.062 177.365 175.328 -0.042 0.000 1.090 160 H CA 1.742 57.760 56.048 -0.051 0.000 1.332 160 H CB -0.437 29.309 29.762 -0.027 0.000 1.386 160 H HN 0.362 nan 8.280 nan 0.000 0.516 161 G N -0.300 108.537 108.800 0.063 0.000 2.422 161 G HA2 -0.220 3.735 3.960 -0.009 0.000 0.218 161 G HA3 -0.220 3.735 3.960 -0.009 0.000 0.218 161 G C 1.808 176.728 174.900 0.034 0.000 1.146 161 G CA 1.141 46.256 45.100 0.025 0.000 0.769 161 G HN 0.308 nan 8.290 nan 0.000 0.547 162 V N 0.368 120.274 119.914 -0.014 0.000 2.358 162 V HA -0.147 3.968 4.120 -0.009 0.000 0.246 162 V C 3.004 179.129 176.094 0.051 0.000 1.047 162 V CA 1.345 63.651 62.300 0.010 0.000 1.035 162 V CB -0.207 31.579 31.823 -0.061 0.000 0.658 162 V HN 0.250 nan 8.190 nan 0.000 0.452 163 V N 0.892 120.797 119.914 -0.015 0.000 2.343 163 V HA -0.188 3.927 4.120 -0.009 0.000 0.247 163 V C 2.605 178.701 176.094 0.003 0.000 1.051 163 V CA 2.241 64.521 62.300 -0.034 0.000 1.036 163 V CB -1.308 30.448 31.823 -0.111 0.000 0.654 163 V HN 0.613 nan 8.190 nan 0.000 0.451 164 G N -1.143 107.674 108.800 0.028 0.000 2.402 164 G HA2 -0.300 3.654 3.960 -0.009 0.000 0.216 164 G HA3 -0.300 3.654 3.960 -0.009 0.000 0.216 164 G C 1.572 176.500 174.900 0.046 0.000 1.162 164 G CA 0.895 46.014 45.100 0.032 0.000 0.777 164 G HN 0.480 nan 8.290 nan 0.000 0.539 165 F N 2.113 122.040 119.950 -0.039 0.000 2.134 165 F HA -0.083 4.441 4.527 -0.004 0.000 0.299 165 F C 2.853 178.637 175.800 -0.028 0.000 1.097 165 F CA 2.030 60.011 58.000 -0.031 0.000 1.264 165 F CB -0.396 38.590 39.000 -0.025 0.000 1.001 165 F HN 0.103 nan 8.300 nan 0.000 0.479 166 T N 0.617 115.226 114.554 0.092 0.000 2.720 166 T HA -0.224 4.121 4.350 -0.009 0.000 0.268 166 T C 1.903 176.543 174.700 -0.100 0.000 1.037 166 T CA 1.893 63.994 62.100 0.002 0.000 1.144 166 T CB -0.247 68.636 68.868 0.026 0.000 0.864 166 T HN 0.270 nan 8.240 nan 0.000 0.444 167 K N 0.508 120.857 120.400 -0.085 0.000 2.026 167 K HA -0.048 4.267 4.320 -0.009 0.000 0.208 167 K C 2.335 178.853 176.600 -0.137 0.000 1.048 167 K CA 1.047 57.278 56.287 -0.092 0.000 0.929 167 K CB -0.449 32.013 32.500 -0.065 0.000 0.713 167 K HN 0.161 nan 8.250 nan 0.000 0.439 168 V N 1.377 121.174 119.914 -0.195 0.000 2.343 168 V HA -0.241 3.874 4.120 -0.009 0.000 0.247 168 V C 2.151 178.078 176.094 -0.279 0.000 1.051 168 V CA 2.104 64.263 62.300 -0.234 0.000 1.036 168 V CB -0.743 30.906 31.823 -0.291 0.000 0.654 168 V HN 0.396 nan 8.190 nan 0.000 0.451 169 T N 0.610 114.931 114.554 -0.389 0.000 2.720 169 T HA -0.204 4.141 4.350 -0.009 0.000 0.268 169 T C 2.084 176.677 174.700 -0.179 0.000 1.037 169 T CA 1.761 63.672 62.100 -0.315 0.000 1.144 169 T CB -0.463 68.232 68.868 -0.288 0.000 0.864 169 T HN 0.585 nan 8.240 nan 0.000 0.444 170 A N 1.189 123.920 122.820 -0.149 0.000 1.902 170 A HA 0.020 4.335 4.320 -0.009 0.000 0.217 170 A C 2.311 179.835 177.584 -0.100 0.000 1.181 170 A CA 1.193 53.164 52.037 -0.111 0.000 0.623 170 A CB -0.823 18.121 19.000 -0.093 0.000 0.818 170 A HN 0.487 nan 8.150 nan 0.000 0.443 171 L N -0.793 120.368 121.223 -0.103 0.000 2.141 171 L HA -0.164 4.171 4.340 -0.009 0.000 0.209 171 L C 2.398 179.219 176.870 -0.081 0.000 1.094 171 L CA 1.394 56.184 54.840 -0.084 0.000 0.763 171 L CB -0.534 41.476 42.059 -0.081 0.000 0.908 171 L HN 0.469 nan 8.230 nan 0.000 0.437 172 E N -0.616 119.526 120.200 -0.097 0.000 2.358 172 E HA -0.115 4.230 4.350 -0.009 0.000 0.195 172 E C 1.639 178.196 176.600 -0.072 0.000 1.010 172 E CA 1.457 57.808 56.400 -0.083 0.000 0.856 172 E CB 0.130 29.773 29.700 -0.094 0.000 0.795 172 E HN 0.546 nan 8.360 nan 0.000 0.504 173 T N -2.294 112.212 114.554 -0.080 0.000 3.044 173 T HA 0.407 4.752 4.350 -0.009 0.000 0.260 173 T C 0.713 175.370 174.700 -0.071 0.000 1.019 173 T CA -0.138 61.917 62.100 -0.074 0.000 0.921 173 T CB 0.437 69.254 68.868 -0.086 0.000 1.053 173 T HN 0.066 nan 8.240 nan 0.000 0.533 174 A N 0.925 123.704 122.820 -0.067 0.000 2.584 174 A HA 0.481 4.795 4.320 -0.009 0.000 0.239 174 A C 1.803 179.357 177.584 -0.050 0.000 1.043 174 A CA 0.547 52.548 52.037 -0.060 0.000 0.756 174 A CB -1.175 17.793 19.000 -0.053 0.000 0.963 174 A HN 1.572 nan 8.150 nan 0.000 0.511 175 G N 1.461 110.232 108.800 -0.049 0.000 2.205 175 G HA2 -0.300 3.654 3.960 -0.009 0.000 0.261 175 G HA3 -0.300 3.654 3.960 -0.009 0.000 0.261 175 G C 0.600 175.479 174.900 -0.035 0.000 0.980 175 G CA 0.761 45.839 45.100 -0.037 0.000 0.632 175 G HN 0.866 nan 8.290 nan 0.000 0.533 176 Q N -0.164 119.609 119.800 -0.045 0.000 2.280 176 Q HA 0.413 4.748 4.340 -0.009 0.000 0.202 176 Q C 1.776 177.750 176.000 -0.044 0.000 0.903 176 Q CA 0.452 56.232 55.803 -0.038 0.000 0.948 176 Q CB 0.360 29.074 28.738 -0.040 0.000 1.058 176 Q HN 1.486 nan 8.270 nan 0.000 0.493 177 G N 1.349 110.114 108.800 -0.059 0.000 2.143 177 G HA2 -0.266 3.689 3.960 -0.009 0.000 0.248 177 G HA3 -0.266 3.689 3.960 -0.009 0.000 0.248 177 G C 0.006 174.777 174.900 -0.215 0.000 0.991 177 G CA -0.013 45.041 45.100 -0.077 0.000 0.689 177 G HN 0.346 nan 8.290 nan 0.000 0.522 178 I N 1.030 121.482 120.570 -0.197 0.000 2.509 178 I HA 0.641 4.806 4.170 -0.009 0.000 0.293 178 I C 0.407 176.402 176.117 -0.204 0.000 1.020 178 I CA -0.376 60.773 61.300 -0.252 0.000 1.088 178 I CB 2.426 40.327 38.000 -0.165 0.000 1.267 178 I HN 0.256 nan 8.210 nan 0.000 0.430 179 T N 2.162 116.579 114.554 -0.227 0.000 2.916 179 T HA 0.903 5.248 4.350 -0.009 0.000 0.292 179 T C -0.858 173.761 174.700 -0.136 0.000 1.055 179 T CA -0.869 61.132 62.100 -0.164 0.000 1.009 179 T CB 2.163 70.932 68.868 -0.165 0.000 1.118 179 T HN 0.740 nan 8.240 nan 0.000 0.497 180 A N 2.499 125.258 122.820 -0.102 0.000 2.375 180 A HA 0.790 5.105 4.320 -0.009 0.000 0.295 180 A C -0.817 176.731 177.584 -0.059 0.000 1.066 180 A CA -0.863 51.130 52.037 -0.074 0.000 0.722 180 A CB 0.948 19.905 19.000 -0.072 0.000 1.206 180 A HN 0.828 nan 8.150 nan 0.000 0.435 181 N N 0.081 118.755 118.700 -0.043 0.000 2.525 181 N HA 0.721 5.455 4.740 -0.009 0.000 0.270 181 N C -1.081 174.416 175.510 -0.020 0.000 1.321 181 N CA -0.404 52.626 53.050 -0.034 0.000 0.797 181 N CB 2.488 40.954 38.487 -0.035 0.000 1.529 181 N HN 0.852 nan 8.380 nan 0.000 0.491 182 A N 1.269 124.075 122.820 -0.024 0.000 2.319 182 A HA 0.612 4.927 4.320 -0.009 0.000 0.310 182 A C -0.291 177.273 177.584 -0.034 0.000 1.152 182 A CA -0.575 51.445 52.037 -0.028 0.000 0.783 182 A CB 0.277 19.254 19.000 -0.039 0.000 1.184 182 A HN 0.595 nan 8.150 nan 0.000 0.474 183 I N 1.615 122.169 120.570 -0.027 0.000 2.395 183 I HA 0.190 4.355 4.170 -0.009 0.000 0.289 183 I C -0.436 175.646 176.117 -0.058 0.000 1.023 183 I CA -0.151 61.133 61.300 -0.027 0.000 1.350 183 I CB 1.146 39.144 38.000 -0.004 0.000 1.409 183 I HN 0.562 nan 8.210 nan 0.000 0.507 184 C N 7.923 127.171 119.300 -0.087 0.000 2.317 184 C HA 0.370 4.824 4.460 -0.009 0.000 0.306 184 C C -2.229 172.657 174.990 -0.174 0.000 1.087 184 C CA -1.623 57.307 59.018 -0.146 0.000 1.529 184 C CB -0.220 27.405 27.740 -0.191 0.000 1.880 184 C HN 0.462 nan 8.230 nan 0.000 0.417 185 P HA 0.339 nan 4.420 nan 0.000 0.274 185 P C 0.457 177.604 177.300 -0.255 0.000 1.231 185 P CA 0.511 63.542 63.100 -0.116 0.000 0.790 185 P CB 0.831 32.523 31.700 -0.014 0.000 0.951 186 G N 0.428 109.126 108.800 -0.170 0.000 2.714 186 G HA2 0.226 4.181 3.960 -0.009 0.000 0.197 186 G HA3 0.226 4.181 3.960 -0.009 0.000 0.197 186 G C -0.955 173.981 174.900 0.060 0.000 1.449 186 G CA -0.504 44.468 45.100 -0.214 0.000 1.065 186 G HN 0.371 nan 8.290 nan 0.000 0.575 187 W N 0.239 121.754 121.300 0.359 0.000 2.216 187 W HA 0.480 5.136 4.660 -0.008 0.000 0.326 187 W C -0.388 176.352 176.519 0.370 0.000 1.319 187 W CA -0.639 56.904 57.345 0.329 0.000 1.213 187 W CB 0.674 30.306 29.460 0.287 0.000 1.171 187 W HN 0.000 nan 8.180 nan 0.000 0.557 188 V N 4.828 125.109 119.914 0.612 0.000 2.513 188 V HA 0.455 4.570 4.120 -0.009 0.000 0.299 188 V C 0.403 176.664 176.094 0.279 0.000 1.035 188 V CA -1.150 61.405 62.300 0.425 0.000 0.889 188 V CB 1.770 33.739 31.823 0.244 0.000 0.988 188 V HN 0.472 nan 8.190 nan 0.000 0.440 209 E N 0.551 120.771 120.200 0.032 0.000 2.110 209 E HA -0.007 4.337 4.350 -0.009 0.000 0.193 209 E C 2.319 178.943 176.600 0.041 0.000 0.988 209 E CA 2.991 59.418 56.400 0.046 0.000 0.804 209 E CB -1.419 28.303 29.700 0.037 0.000 0.745 209 E HN 1.257 nan 8.360 nan 0.000 0.458 210 T N 0.052 114.621 114.554 0.025 0.000 2.821 210 T HA 0.300 4.644 4.350 -0.009 0.000 0.267 210 T C 2.476 177.185 174.700 0.015 0.000 1.046 210 T CA 2.778 64.888 62.100 0.016 0.000 1.139 210 T CB -0.443 68.431 68.868 0.009 0.000 0.871 210 T HN 0.651 nan 8.240 nan 0.000 0.454 211 A N 1.540 124.371 122.820 0.018 0.000 1.877 211 A HA 0.326 4.641 4.320 -0.009 0.000 0.216 211 A C 2.942 180.543 177.584 0.029 0.000 1.186 211 A CA 2.225 54.270 52.037 0.014 0.000 0.620 211 A CB -1.176 17.830 19.000 0.011 0.000 0.822 211 A HN 0.813 nan 8.150 nan 0.000 0.443 212 A N -0.450 122.412 122.820 0.071 0.000 1.865 212 A HA -0.087 4.228 4.320 -0.009 0.000 0.217 212 A C 2.504 180.120 177.584 0.052 0.000 1.191 212 A CA 3.268 55.396 52.037 0.152 0.000 0.623 212 A CB -1.139 18.026 19.000 0.275 0.000 0.826 212 A HN 0.823 nan 8.150 nan 0.000 0.444 213 R N -1.267 119.249 120.500 0.026 0.000 2.120 213 R HA -0.024 4.311 4.340 -0.009 0.000 0.234 213 R C 2.233 178.511 176.300 -0.037 0.000 1.123 213 R CA 2.608 58.695 56.100 -0.021 0.000 0.975 213 R CB -1.973 28.325 30.300 -0.004 0.000 0.866 213 R HN 0.878 nan 8.270 nan 0.000 0.446 214 E N 0.032 120.218 120.200 -0.024 0.000 2.072 214 E HA 0.181 4.526 4.350 -0.009 0.000 0.191 214 E C 2.683 179.251 176.600 -0.054 0.000 0.985 214 E CA 1.864 58.245 56.400 -0.032 0.000 0.801 214 E CB -1.141 28.545 29.700 -0.023 0.000 0.750 214 E HN 0.973 nan 8.360 nan 0.000 0.452 215 L N 0.065 121.244 121.223 -0.074 0.000 2.093 215 L HA 0.247 4.581 4.340 -0.009 0.000 0.208 215 L C 2.920 179.683 176.870 -0.178 0.000 1.085 215 L CA 2.069 56.823 54.840 -0.144 0.000 0.755 215 L CB -1.181 40.783 42.059 -0.159 0.000 0.904 215 L HN 0.496 nan 8.230 nan 0.000 0.435 216 L N -0.734 120.406 121.223 -0.138 0.000 2.240 216 L HA -0.106 4.229 4.340 -0.009 0.000 0.211 216 L C 2.940 179.815 176.870 0.008 0.000 1.106 216 L CA 1.076 55.892 54.840 -0.040 0.000 0.793 216 L CB -0.526 41.402 42.059 -0.218 0.000 0.927 216 L HN 0.562 nan 8.230 nan 0.000 0.446 217 S N 0.387 116.064 115.700 -0.037 0.000 2.380 217 S HA -0.326 4.138 4.470 -0.009 0.000 0.229 217 S C 1.967 176.535 174.600 -0.053 0.000 1.043 217 S CA 2.161 60.335 58.200 -0.044 0.000 1.038 217 S CB -0.178 63.000 63.200 -0.038 0.000 0.872 217 S HN 0.560 nan 8.310 nan 0.000 0.456 218 E N -0.246 119.940 120.200 -0.024 0.000 2.038 218 E HA -0.201 4.144 4.350 -0.009 0.000 0.195 218 E C 1.615 178.098 176.600 -0.195 0.000 1.000 218 E CA 1.334 57.706 56.400 -0.046 0.000 0.803 218 E CB -0.005 29.717 29.700 0.036 0.000 0.750 218 E HN 0.383 nan 8.360 nan 0.000 0.448 219 K N -0.566 119.633 120.400 -0.336 0.000 2.436 219 K HA 0.107 4.422 4.320 -0.009 0.000 0.198 219 K C 0.351 176.423 176.600 -0.880 0.000 1.174 219 K CA 0.090 55.755 56.287 -1.036 0.000 0.951 219 K CB 0.656 31.713 32.500 -2.406 0.000 1.040 219 K HN 0.054 nan 8.250 nan 0.000 0.536 220 Q N 1.854 121.407 119.800 -0.413 0.000 2.509 220 Q HA 0.174 4.509 4.340 -0.009 0.000 0.236 220 Q C -2.163 173.784 176.000 -0.090 0.000 1.073 220 Q CA -2.020 53.687 55.803 -0.160 0.000 0.867 220 Q CB 1.541 30.264 28.738 -0.025 0.000 1.181 220 Q HN -0.157 nan 8.270 nan 0.000 0.526 221 P HA -0.263 nan 4.420 nan 0.000 0.217 221 P C 0.995 178.278 177.300 -0.030 0.000 1.148 221 P CA 1.636 64.708 63.100 -0.046 0.000 0.834 221 P CB 0.243 31.925 31.700 -0.029 0.000 0.783 222 S N -0.975 114.714 115.700 -0.019 0.000 2.453 222 S HA -0.076 4.389 4.470 -0.009 0.000 0.231 222 S C 1.213 175.800 174.600 -0.022 0.000 1.005 222 S CA 0.522 58.715 58.200 -0.011 0.000 0.949 222 S CB -1.227 61.976 63.200 0.004 0.000 0.774 222 S HN 0.109 nan 8.310 nan 0.000 0.510 223 L N -0.438 120.756 121.223 -0.047 0.000 4.040 223 L HA -0.216 4.119 4.340 -0.009 0.000 0.410 223 L C -0.365 176.458 176.870 -0.079 0.000 1.187 223 L CA 0.529 55.326 54.840 -0.072 0.000 0.956 223 L CB -2.196 39.839 42.059 -0.040 0.000 2.022 223 L HN 0.545 nan 8.230 nan 0.000 0.897 224 Q N -0.898 118.859 119.800 -0.072 0.000 2.375 224 Q HA 0.608 4.943 4.340 -0.009 0.000 0.271 224 Q C -0.652 175.332 176.000 -0.027 0.000 1.074 224 Q CA -0.782 55.015 55.803 -0.010 0.000 0.808 224 Q CB 2.081 30.847 28.738 0.046 0.000 1.327 224 Q HN 0.030 nan 8.270 nan 0.000 0.441 225 F N 0.620 120.632 119.950 0.103 0.000 2.418 225 F HA 0.217 4.739 4.527 -0.009 0.000 0.341 225 F C 0.369 176.235 175.800 0.110 0.000 1.120 225 F CA -0.504 57.575 58.000 0.131 0.000 1.232 225 F CB 0.798 39.864 39.000 0.110 0.000 1.175 225 F HN 0.183 nan 8.300 nan 0.000 0.569 226 V N 1.641 121.755 119.914 0.333 0.000 2.607 226 V HA 0.335 4.449 4.120 -0.009 0.000 0.289 226 V C 0.238 176.453 176.094 0.202 0.000 1.053 226 V CA -0.559 61.866 62.300 0.208 0.000 0.996 226 V CB 1.452 33.375 31.823 0.166 0.000 0.995 226 V HN 0.890 nan 8.190 nan 0.000 0.476 227 T N 1.783 116.418 114.554 0.134 0.000 2.950 227 T HA 0.465 4.810 4.350 -0.009 0.000 0.288 227 T C -2.138 172.610 174.700 0.079 0.000 1.035 227 T CA -2.142 60.020 62.100 0.103 0.000 1.028 227 T CB 2.071 70.987 68.868 0.081 0.000 1.109 227 T HN 0.357 nan 8.240 nan 0.000 0.514 228 P HA -0.017 nan 4.420 nan 0.000 0.218 228 P C 1.097 178.426 177.300 0.048 0.000 1.149 228 P CA 0.888 64.021 63.100 0.054 0.000 0.817 228 P CB 0.103 31.830 31.700 0.046 0.000 0.785 229 E N -0.387 119.841 120.200 0.046 0.000 2.077 229 E HA -0.181 4.163 4.350 -0.009 0.000 0.193 229 E C 2.101 178.726 176.600 0.042 0.000 0.989 229 E CA 1.233 57.658 56.400 0.041 0.000 0.800 229 E CB -0.868 28.856 29.700 0.040 0.000 0.746 229 E HN 0.392 nan 8.360 nan 0.000 0.452 230 Q N -0.123 119.705 119.800 0.047 0.000 2.119 230 Q HA -0.041 4.294 4.340 -0.009 0.000 0.201 230 Q C 2.192 178.218 176.000 0.044 0.000 0.972 230 Q CA 0.893 56.722 55.803 0.043 0.000 0.847 230 Q CB -0.089 28.678 28.738 0.049 0.000 0.903 230 Q HN 0.285 nan 8.270 nan 0.000 0.433 231 L N -0.350 120.902 121.223 0.048 0.000 2.109 231 L HA -0.063 4.271 4.340 -0.009 0.000 0.207 231 L C 2.371 179.268 176.870 0.045 0.000 1.086 231 L CA 0.955 55.822 54.840 0.046 0.000 0.760 231 L CB -0.675 41.412 42.059 0.047 0.000 0.910 231 L HN 0.327 nan 8.230 nan 0.000 0.437 232 G N -0.163 108.662 108.800 0.041 0.000 2.418 232 G HA2 -0.193 3.762 3.960 -0.009 0.000 0.217 232 G HA3 -0.193 3.762 3.960 -0.009 0.000 0.217 232 G C 1.588 176.514 174.900 0.044 0.000 1.158 232 G CA 0.719 45.841 45.100 0.035 0.000 0.771 232 G HN 0.477 nan 8.290 nan 0.000 0.545 233 G N -0.009 108.820 108.800 0.048 0.000 2.422 233 G HA2 -0.078 3.877 3.960 -0.009 0.000 0.218 233 G HA3 -0.078 3.877 3.960 -0.009 0.000 0.218 233 G C 1.790 176.749 174.900 0.097 0.000 1.140 233 G CA 1.630 46.766 45.100 0.060 0.000 0.775 233 G HN 0.386 nan 8.290 nan 0.000 0.545 234 T N 1.413 116.021 114.554 0.089 0.000 2.857 234 T HA 0.118 4.463 4.350 -0.009 0.000 0.266 234 T C 2.809 177.600 174.700 0.151 0.000 1.048 234 T CA 1.203 63.383 62.100 0.132 0.000 1.139 234 T CB -0.203 68.716 68.868 0.085 0.000 0.874 234 T HN 0.344 nan 8.240 nan 0.000 0.455 235 A N 1.047 123.920 122.820 0.088 0.000 1.898 235 A HA -0.006 4.308 4.320 -0.009 0.000 0.216 235 A C 2.556 180.173 177.584 0.055 0.000 1.181 235 A CA 1.066 53.137 52.037 0.057 0.000 0.620 235 A CB -0.997 18.024 19.000 0.035 0.000 0.819 235 A HN 0.330 nan 8.150 nan 0.000 0.442 236 V N -0.943 119.013 119.914 0.071 0.000 2.332 236 V HA -0.261 3.853 4.120 -0.009 0.000 0.248 236 V C 2.288 178.436 176.094 0.090 0.000 1.055 236 V CA 2.259 64.599 62.300 0.067 0.000 1.038 236 V CB -0.926 30.937 31.823 0.067 0.000 0.651 236 V HN 0.667 nan 8.190 nan 0.000 0.450 237 F N 0.486 120.442 119.950 0.011 0.000 2.102 237 F HA -0.161 4.361 4.527 -0.008 0.000 0.298 237 F C 2.035 177.844 175.800 0.015 0.000 1.105 237 F CA 1.658 59.665 58.000 0.013 0.000 1.239 237 F CB -0.416 38.589 39.000 0.007 0.000 0.991 237 F HN 0.035 nan 8.300 nan 0.000 0.474 238 L N 0.054 121.128 121.223 -0.249 0.000 2.131 238 L HA -0.169 4.165 4.340 -0.009 0.000 0.210 238 L C 2.582 179.310 176.870 -0.237 0.000 1.092 238 L CA 1.104 55.748 54.840 -0.326 0.000 0.759 238 L CB -1.097 40.900 42.059 -0.103 0.000 0.903 238 L HN 0.291 nan 8.230 nan 0.000 0.435 239 A N -0.492 122.259 122.820 -0.114 0.000 2.208 239 A HA 0.016 4.331 4.320 -0.009 0.000 0.209 239 A C 1.417 179.014 177.584 0.020 0.000 1.161 239 A CA 0.534 52.563 52.037 -0.014 0.000 0.782 239 A CB -0.328 18.695 19.000 0.040 0.000 0.816 239 A HN 0.451 nan 8.150 nan 0.000 0.477 240 S N -0.364 115.284 115.700 -0.086 0.000 2.624 240 S HA 0.191 4.656 4.470 -0.009 0.000 0.263 240 S C 0.240 174.813 174.600 -0.046 0.000 1.287 240 S CA -0.111 58.060 58.200 -0.049 0.000 0.990 240 S CB 0.681 63.848 63.200 -0.055 0.000 0.950 240 S HN 0.278 nan 8.310 nan 0.000 0.561 241 D N 1.026 121.430 120.400 0.007 0.000 2.269 241 D HA 0.037 4.671 4.640 -0.009 0.000 0.208 241 D C 2.041 178.330 176.300 -0.019 0.000 0.963 241 D CA 1.298 55.312 54.000 0.023 0.000 0.864 241 D CB -0.675 40.148 40.800 0.038 0.000 0.936 241 D HN 0.707 nan 8.370 nan 0.000 0.505 242 A N 0.825 123.628 122.820 -0.029 0.000 2.070 242 A HA 0.034 4.349 4.320 -0.009 0.000 0.220 242 A C 2.004 179.540 177.584 -0.080 0.000 1.159 242 A CA 1.496 53.533 52.037 0.002 0.000 0.656 242 A CB -0.174 18.897 19.000 0.119 0.000 0.800 242 A HN 0.195 nan 8.150 nan 0.000 0.453 243 A N -0.921 121.744 122.820 -0.257 0.000 2.507 243 A HA 0.617 4.931 4.320 -0.009 0.000 0.270 243 A C 1.789 179.266 177.584 -0.179 0.000 1.318 243 A CA 0.800 52.643 52.037 -0.323 0.000 0.924 243 A CB -0.628 17.963 19.000 -0.681 0.000 1.061 243 A HN 0.796 nan 8.150 nan 0.000 0.516 244 A N -0.658 122.099 122.820 -0.104 0.000 2.024 244 A HA -0.134 4.181 4.320 -0.009 0.000 0.220 244 A C 1.734 179.274 177.584 -0.074 0.000 1.164 244 A CA 1.332 53.324 52.037 -0.075 0.000 0.643 244 A CB -0.107 18.877 19.000 -0.026 0.000 0.806 244 A HN 0.398 nan 8.150 nan 0.000 0.451 245 Q N -0.781 118.985 119.800 -0.057 0.000 2.188 245 Q HA 0.364 4.699 4.340 -0.009 0.000 0.212 245 Q C -0.516 175.459 176.000 -0.042 0.000 0.846 245 Q CA 0.120 55.897 55.803 -0.043 0.000 0.989 245 Q CB 0.379 29.104 28.738 -0.022 0.000 1.114 245 Q HN 0.659 nan 8.270 nan 0.000 0.488 246 I N 0.962 121.495 120.570 -0.062 0.000 2.291 246 I HA 0.252 4.417 4.170 -0.009 0.000 0.290 246 I C -0.040 176.036 176.117 -0.067 0.000 1.050 246 I CA -0.079 61.193 61.300 -0.047 0.000 1.245 246 I CB 1.318 39.289 38.000 -0.048 0.000 1.405 246 I HN -0.212 nan 8.210 nan 0.000 0.478 247 T N 3.473 117.994 114.554 -0.054 0.000 2.932 247 T HA 0.525 4.869 4.350 -0.009 0.000 0.318 247 T C 0.300 174.967 174.700 -0.055 0.000 1.265 247 T CA 0.272 62.333 62.100 -0.065 0.000 1.036 247 T CB 1.506 70.327 68.868 -0.078 0.000 1.209 247 T HN 0.899 nan 8.240 nan 0.000 0.484 248 G N 2.168 110.932 108.800 -0.060 0.000 2.221 248 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.265 248 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.265 248 G C 0.184 175.057 174.900 -0.045 0.000 1.041 248 G CA 0.770 45.835 45.100 -0.058 0.000 0.807 248 G HN 0.995 nan 8.290 nan 0.000 0.502 249 T N -0.879 113.652 114.554 -0.039 0.000 2.831 249 T HA 0.818 5.163 4.350 -0.009 0.000 0.287 249 T C 0.253 174.934 174.700 -0.032 0.000 1.070 249 T CA 0.606 62.687 62.100 -0.032 0.000 1.010 249 T CB 1.633 70.490 68.868 -0.020 0.000 1.264 249 T HN 0.997 nan 8.240 nan 0.000 0.532 250 T N -0.428 114.105 114.554 -0.035 0.000 2.856 250 T HA 0.736 5.080 4.350 -0.009 0.000 0.283 250 T C -0.978 173.704 174.700 -0.030 0.000 1.008 250 T CA -0.664 61.410 62.100 -0.044 0.000 0.997 250 T CB 1.333 70.157 68.868 -0.073 0.000 0.992 250 T HN 0.328 nan 8.240 nan 0.000 0.454 251 V N 2.889 122.789 119.914 -0.024 0.000 2.350 251 V HA 0.414 4.529 4.120 -0.009 0.000 0.285 251 V C 0.089 176.162 176.094 -0.036 0.000 1.014 251 V CA -0.743 61.553 62.300 -0.008 0.000 0.831 251 V CB 1.433 33.277 31.823 0.034 0.000 1.000 251 V HN 1.093 nan 8.190 nan 0.000 0.433 252 S N 4.053 119.723 115.700 -0.050 0.000 2.465 252 S HA 0.411 4.876 4.470 -0.009 0.000 0.279 252 S C 0.080 174.648 174.600 -0.053 0.000 1.201 252 S CA -0.383 57.770 58.200 -0.077 0.000 1.053 252 S CB 1.240 64.385 63.200 -0.091 0.000 0.953 252 S HN 0.483 nan 8.310 nan 0.000 0.488 253 V N 4.118 123.998 119.914 -0.058 0.000 2.271 253 V HA 0.255 4.369 4.120 -0.009 0.000 0.259 253 V C -0.277 175.800 176.094 -0.029 0.000 1.030 253 V CA -0.603 61.682 62.300 -0.025 0.000 0.957 253 V CB 0.210 32.029 31.823 -0.005 0.000 1.186 253 V HN 0.949 nan 8.190 nan 0.000 0.471 254 D N 0.703 121.089 120.400 -0.023 0.000 2.620 254 D HA 0.205 4.840 4.640 -0.009 0.000 0.260 254 D C 1.355 177.708 176.300 0.089 0.000 1.367 254 D CA 0.144 54.153 54.000 0.014 0.000 0.805 254 D CB 0.439 41.194 40.800 -0.075 0.000 1.096 254 D HN 0.466 nan 8.370 nan 0.000 0.488 255 G N 0.320 109.153 108.800 0.055 0.000 2.361 255 G HA2 -0.035 3.919 3.960 -0.009 0.000 0.294 255 G HA3 -0.035 3.919 3.960 -0.009 0.000 0.294 255 G C 1.256 176.184 174.900 0.047 0.000 1.004 255 G CA 0.691 45.819 45.100 0.047 0.000 0.870 255 G HN 1.481 nan 8.290 nan 0.000 0.510 256 G N -2.201 106.631 108.800 0.055 0.000 2.175 256 G HA2 -0.333 3.622 3.960 -0.009 0.000 0.244 256 G HA3 -0.333 3.622 3.960 -0.009 0.000 0.244 256 G C 1.321 176.282 174.900 0.102 0.000 0.982 256 G CA 0.935 46.066 45.100 0.053 0.000 0.641 256 G HN 1.183 nan 8.290 nan 0.000 0.527 257 W N 2.365 123.598 121.300 -0.112 0.000 2.290 257 W HA -0.276 4.380 4.660 -0.008 0.000 0.328 257 W C 2.355 178.803 176.519 -0.119 0.000 1.272 257 W CA 3.861 61.114 57.345 -0.153 0.000 1.262 257 W CB -1.219 28.095 29.460 -0.243 0.000 1.151 257 W HN 0.675 nan 8.180 nan 0.000 0.473 258 T N -1.342 113.362 114.554 0.251 0.000 3.118 258 T HA 0.245 4.590 4.350 -0.009 0.000 0.260 258 T C 1.876 176.621 174.700 0.075 0.000 1.139 258 T CA 1.017 63.195 62.100 0.130 0.000 1.085 258 T CB -0.513 68.349 68.868 -0.009 0.000 0.934 258 T HN 0.142 nan 8.240 nan 0.000 0.518 259 A N 2.192 125.049 122.820 0.062 0.000 2.066 259 A HA 0.148 4.463 4.320 -0.009 0.000 0.218 259 A C 1.550 179.152 177.584 0.030 0.000 1.157 259 A CA 0.309 52.366 52.037 0.033 0.000 0.670 259 A CB -0.350 18.664 19.000 0.023 0.000 0.804 259 A HN 0.800 nan 8.150 nan 0.000 0.453 260 R N 0.000 120.522 120.500 0.037 0.000 2.786 260 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 260 R CA 0.000 56.113 56.100 0.022 0.000 0.921 260 R CB 0.000 30.302 30.300 0.002 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535