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 1k54_1_C DATA FIRST_RESID 22 DATA SEQUENCE ITENTSWNKE FSAEAVNGVF VLcKSSSKSc ATNDLARASK EYLPASTFKI DATA SEQUENCE PNAIIGLETG VIKNEHQVFK WDXXXXAMKQ WERDLTLRGA IQVSAVPVFQ DATA SEQUENCE QIAREVGEVR MQKYLKKFSY GNQNISGGID KFWLEGQLRI SAVNQVEFLE DATA SEQUENCE SLYLNKLSAS KENQLIVKEA LVTEAAPEYL VHSKTGFSGV GTESNPGVAW DATA SEQUENCE WVGWVEKETE VYFFAFNMDI DNESKLPLRK SIPTKIMESE GIIG 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 176.113 176.117 -0.007 0.000 1.063 22 I CA 0.000 61.304 61.300 0.007 0.000 1.566 22 I CB 0.000 38.009 38.000 0.016 0.000 1.214 23 T N 2.115 116.657 114.554 -0.020 0.000 2.927 23 T HA 0.509 4.860 4.350 0.003 0.000 0.281 23 T C -0.313 174.340 174.700 -0.080 0.000 0.998 23 T CA -0.545 61.527 62.100 -0.047 0.000 1.019 23 T CB 1.970 70.805 68.868 -0.055 0.000 1.061 23 T HN 0.676 nan 8.240 nan 0.000 0.518 24 E N 0.886 121.029 120.200 -0.094 0.000 2.175 24 E HA 0.269 4.621 4.350 0.003 0.000 0.278 24 E C -0.909 175.568 176.600 -0.204 0.000 0.969 24 E CA -0.774 55.553 56.400 -0.122 0.000 0.796 24 E CB 0.715 30.371 29.700 -0.073 0.000 1.104 24 E HN 0.621 nan 8.360 nan 0.000 0.395 25 N N 3.061 121.561 118.700 -0.333 0.000 2.776 25 N HA 0.048 4.790 4.740 0.003 0.000 0.245 25 N C 0.208 175.538 175.510 -0.300 0.000 1.121 25 N CA -0.125 52.642 53.050 -0.471 0.000 0.852 25 N CB 1.055 38.898 38.487 -1.074 0.000 1.142 25 N HN 0.565 nan 8.380 nan 0.000 0.514 26 T N -1.443 113.031 114.554 -0.133 0.000 3.051 26 T HA -0.145 4.207 4.350 0.003 0.000 0.269 26 T C 1.782 176.506 174.700 0.040 0.000 1.127 26 T CA 1.283 63.367 62.100 -0.027 0.000 1.107 26 T CB -0.202 68.655 68.868 -0.018 0.000 0.898 26 T HN 0.345 nan 8.240 nan 0.000 0.517 27 S N -0.182 115.524 115.700 0.010 0.000 2.447 27 S HA -0.088 4.383 4.470 0.003 0.000 0.233 27 S C 1.495 176.276 174.600 0.301 0.000 1.006 27 S CA 0.148 58.415 58.200 0.112 0.000 0.957 27 S CB -0.878 62.373 63.200 0.085 0.000 0.773 27 S HN 0.653 nan 8.310 nan 0.000 0.507 28 W N 2.576 123.963 121.300 0.144 0.000 2.595 28 W HA 0.287 4.948 4.660 0.002 0.000 0.257 28 W C 1.666 178.372 176.519 0.312 0.000 1.267 28 W CA -0.645 56.833 57.345 0.221 0.000 1.300 28 W CB -1.321 28.314 29.460 0.293 0.000 1.120 28 W HN 0.353 nan 8.180 nan 0.000 0.618 29 N N 0.938 119.890 118.700 0.420 0.000 2.272 29 N HA -0.180 4.561 4.740 0.003 0.000 0.185 29 N C 2.085 177.806 175.510 0.351 0.000 1.014 29 N CA 2.581 55.835 53.050 0.340 0.000 0.870 29 N CB -0.636 37.937 38.487 0.143 0.000 0.975 29 N HN 0.319 nan 8.380 nan 0.000 0.433 30 K N 1.367 121.925 120.400 0.262 0.000 2.089 30 K HA -0.194 4.128 4.320 0.003 0.000 0.210 30 K C 2.094 178.787 176.600 0.154 0.000 1.048 30 K CA 1.885 58.278 56.287 0.176 0.000 0.926 30 K CB -1.242 31.341 32.500 0.139 0.000 0.714 30 K HN 0.413 nan 8.250 nan 0.000 0.448 31 E N -0.661 119.636 120.200 0.162 0.000 2.204 31 E HA -0.009 4.343 4.350 0.003 0.000 0.194 31 E C 1.875 178.424 176.600 -0.084 0.000 0.989 31 E CA 1.128 57.515 56.400 -0.023 0.000 0.824 31 E CB -0.500 29.099 29.700 -0.168 0.000 0.756 31 E HN 0.807 nan 8.360 nan 0.000 0.477 32 F N 0.372 120.361 119.950 0.065 0.000 2.387 32 F HA 0.161 4.690 4.527 0.002 0.000 0.294 32 F C 2.645 178.471 175.800 0.043 0.000 1.093 32 F CA 0.663 58.704 58.000 0.069 0.000 1.420 32 F CB -0.369 38.685 39.000 0.091 0.000 1.086 32 F HN 0.031 nan 8.300 nan 0.000 0.531 33 S N 0.088 115.931 115.700 0.237 0.000 2.368 33 S HA -0.160 4.311 4.470 0.003 0.000 0.225 33 S C 2.382 177.031 174.600 0.081 0.000 1.030 33 S CA 1.083 59.366 58.200 0.138 0.000 0.999 33 S CB -0.559 62.709 63.200 0.114 0.000 0.844 33 S HN 0.329 nan 8.310 nan 0.000 0.459 34 A N 1.044 123.899 122.820 0.057 0.000 2.032 34 A HA -0.114 4.208 4.320 0.003 0.000 0.221 34 A C 1.742 179.335 177.584 0.016 0.000 1.165 34 A CA 1.349 53.399 52.037 0.023 0.000 0.645 34 A CB -0.221 18.779 19.000 -0.001 0.000 0.807 34 A HN 0.395 nan 8.150 nan 0.000 0.453 35 E N -1.557 118.657 120.200 0.024 0.000 2.501 35 E HA 0.379 4.731 4.350 0.003 0.000 0.201 35 E C 0.583 177.208 176.600 0.041 0.000 1.016 35 E CA 0.498 56.908 56.400 0.017 0.000 0.920 35 E CB 0.038 29.735 29.700 -0.005 0.000 1.023 35 E HN 0.765 nan 8.360 nan 0.000 0.474 36 A N 0.610 123.466 122.820 0.059 0.000 2.687 36 A HA -0.184 4.137 4.320 0.003 0.000 0.299 36 A C 0.263 177.893 177.584 0.077 0.000 1.497 36 A CA 0.581 52.655 52.037 0.062 0.000 0.751 36 A CB -2.131 16.893 19.000 0.039 0.000 1.048 36 A HN 0.075 nan 8.150 nan 0.000 0.464 37 V N 0.378 120.367 119.914 0.126 0.000 2.483 37 V HA 0.326 4.447 4.120 0.003 0.000 0.295 37 V C 0.457 176.657 176.094 0.176 0.000 1.035 37 V CA -0.403 61.992 62.300 0.159 0.000 0.896 37 V CB 1.770 33.723 31.823 0.216 0.000 0.986 37 V HN 0.636 nan 8.190 nan 0.000 0.447 38 N N 3.119 121.871 118.700 0.087 0.000 2.437 38 N HA 0.719 5.460 4.740 0.003 0.000 0.259 38 N C 0.068 175.541 175.510 -0.063 0.000 0.983 38 N CA -0.145 52.902 53.050 -0.005 0.000 0.937 38 N CB 1.680 40.153 38.487 -0.022 0.000 1.122 38 N HN 0.937 nan 8.380 nan 0.000 0.499 39 G N 0.186 108.870 108.800 -0.193 0.000 2.548 39 G HA2 0.539 4.501 3.960 0.003 0.000 0.301 39 G HA3 0.539 4.501 3.960 0.003 0.000 0.301 39 G C -1.984 172.628 174.900 -0.480 0.000 1.349 39 G CA -0.361 44.569 45.100 -0.283 0.000 0.792 39 G HN 0.407 nan 8.290 nan 0.000 0.481 40 V N -0.394 119.314 119.914 -0.343 0.000 2.971 40 V HA 0.846 4.968 4.120 0.003 0.000 0.309 40 V C -1.905 174.332 176.094 0.239 0.000 1.130 40 V CA -0.980 61.255 62.300 -0.110 0.000 0.964 40 V CB 1.980 33.759 31.823 -0.073 0.000 1.029 40 V HN 0.935 nan 8.190 nan 0.000 0.427 41 F N 5.114 125.273 119.950 0.349 0.000 2.529 41 F HA 0.797 5.326 4.527 0.002 0.000 0.320 41 F C -0.995 175.069 175.800 0.441 0.000 1.118 41 F CA -0.617 57.676 58.000 0.488 0.000 0.915 41 F CB 2.070 41.415 39.000 0.575 0.000 1.161 41 F HN 0.374 nan 8.300 nan 0.000 0.445 42 V N 6.824 126.674 119.914 -0.105 0.000 2.487 42 V HA 0.506 4.628 4.120 0.003 0.000 0.298 42 V C -1.173 174.698 176.094 -0.371 0.000 1.028 42 V CA -0.713 61.535 62.300 -0.085 0.000 0.860 42 V CB 1.638 33.502 31.823 0.068 0.000 0.991 42 V HN 0.590 nan 8.190 nan 0.000 0.427 43 L N 6.118 127.254 121.223 -0.145 0.000 2.409 43 L HA 0.791 5.133 4.340 0.003 0.000 0.272 43 L C -0.852 176.124 176.870 0.177 0.000 0.980 43 L CA 0.145 54.959 54.840 -0.042 0.000 0.826 43 L CB 1.540 43.599 42.059 -0.000 0.000 1.268 43 L HN 0.776 nan 8.230 nan 0.000 0.407 44 c N 3.954 122.694 118.600 0.233 0.000 2.441 44 c HA 0.551 5.123 4.570 0.003 0.000 0.318 44 c C -0.271 173.969 174.090 0.251 0.000 1.222 44 c CA -1.127 55.341 56.329 0.232 0.000 1.474 44 c CB 1.378 44.011 42.510 0.206 0.000 2.125 44 c HN 0.825 nan 8.230 nan 0.000 0.479 45 K N 2.128 122.625 120.400 0.162 0.000 2.211 45 K HA 0.467 4.788 4.320 0.003 0.000 0.275 45 K C 0.622 177.170 176.600 -0.086 0.000 1.024 45 K CA 0.126 56.377 56.287 -0.059 0.000 0.887 45 K CB 0.601 33.110 32.500 0.015 0.000 1.084 45 K HN 0.917 nan 8.250 nan 0.000 0.463 46 S N 0.841 116.423 115.700 -0.197 0.000 1.616 46 S HA -0.257 4.215 4.470 0.003 0.000 0.237 46 S C -0.056 174.590 174.600 0.076 0.000 0.811 46 S CA 1.698 59.842 58.200 -0.093 0.000 1.381 46 S CB -1.532 61.622 63.200 -0.077 0.000 1.728 46 S HN 0.982 nan 8.310 nan 0.000 0.522 47 S N -0.185 115.564 115.700 0.082 0.000 2.643 47 S HA 0.654 5.125 4.470 0.003 0.000 0.270 47 S C 0.429 175.015 174.600 -0.025 0.000 1.166 47 S CA 0.321 58.527 58.200 0.010 0.000 0.815 47 S CB 1.389 64.568 63.200 -0.035 0.000 1.139 47 S HN 1.009 nan 8.310 nan 0.000 0.472 48 S N -0.247 115.370 115.700 -0.137 0.000 2.660 48 S HA 0.062 4.534 4.470 0.003 0.000 0.228 48 S C 1.023 175.598 174.600 -0.043 0.000 0.966 48 S CA 0.166 58.307 58.200 -0.099 0.000 0.940 48 S CB -0.523 62.581 63.200 -0.159 0.000 0.773 48 S HN 0.583 nan 8.310 nan 0.000 0.535 49 K N 0.880 121.261 120.400 -0.031 0.000 2.426 49 K HA 0.316 4.637 4.320 0.003 0.000 0.193 49 K C 0.336 176.939 176.600 0.004 0.000 1.028 49 K CA 0.290 56.568 56.287 -0.015 0.000 1.047 49 K CB 0.358 32.847 32.500 -0.019 0.000 0.821 49 K HN 0.493 nan 8.250 nan 0.000 0.513 50 S N 0.643 116.355 115.700 0.019 0.000 2.112 50 S HA 0.345 4.817 4.470 0.003 0.000 0.151 50 S C -0.566 174.075 174.600 0.068 0.000 1.723 50 S CA -0.797 57.426 58.200 0.039 0.000 1.263 50 S CB 0.232 63.456 63.200 0.040 0.000 1.194 50 S HN 0.357 nan 8.310 nan 0.000 0.419 51 c N 2.120 120.755 118.600 0.058 0.000 2.454 51 c HA 0.982 5.554 4.570 0.003 0.000 0.336 51 c C 0.677 174.810 174.090 0.071 0.000 1.189 51 c CA -0.490 55.888 56.329 0.081 0.000 1.877 51 c CB 0.872 43.419 42.510 0.062 0.000 2.348 51 c HN 0.802 nan 8.230 nan 0.000 0.508 52 A N 1.308 124.193 122.820 0.108 0.000 2.454 52 A HA 0.918 5.239 4.320 0.003 0.000 0.302 52 A C -0.606 177.055 177.584 0.127 0.000 1.079 52 A CA -0.310 51.751 52.037 0.040 0.000 0.731 52 A CB 1.853 20.840 19.000 -0.021 0.000 1.299 52 A HN 0.845 nan 8.150 nan 0.000 0.413 53 T N -0.383 114.184 114.554 0.022 0.000 2.853 53 T HA 0.344 4.696 4.350 0.003 0.000 0.311 53 T C 0.574 175.336 174.700 0.104 0.000 1.307 53 T CA -0.029 62.190 62.100 0.197 0.000 1.019 53 T CB 1.073 70.024 68.868 0.138 0.000 1.264 53 T HN 0.840 nan 8.240 nan 0.000 0.497 54 N N 1.827 120.727 118.700 0.334 0.000 2.409 54 N HA -0.005 4.736 4.740 0.003 0.000 0.179 54 N C -0.155 175.378 175.510 0.037 0.000 1.032 54 N CA 0.638 53.813 53.050 0.208 0.000 0.898 54 N CB 0.228 38.929 38.487 0.358 0.000 0.971 54 N HN 0.605 nan 8.380 nan 0.000 0.441 55 D N -0.053 120.362 120.400 0.026 0.000 2.375 55 D HA 0.220 4.862 4.640 0.003 0.000 0.241 55 D C 0.897 177.200 176.300 0.006 0.000 1.361 55 D CA -0.425 53.564 54.000 -0.018 0.000 0.995 55 D CB 0.984 41.739 40.800 -0.074 0.000 1.312 55 D HN -0.093 nan 8.370 nan 0.000 0.576 56 L N 2.184 123.408 121.223 0.001 0.000 2.042 56 L HA -0.163 4.178 4.340 0.003 0.000 0.210 56 L C 2.500 179.379 176.870 0.016 0.000 1.076 56 L CA 1.732 56.578 54.840 0.010 0.000 0.749 56 L CB -0.270 41.788 42.059 -0.001 0.000 0.893 56 L HN 0.453 nan 8.230 nan 0.000 0.432 57 A N 0.004 122.829 122.820 0.007 0.000 1.858 57 A HA -0.260 4.061 4.320 0.003 0.000 0.216 57 A C 2.422 180.022 177.584 0.027 0.000 1.190 57 A CA 1.920 53.963 52.037 0.010 0.000 0.617 57 A CB -0.589 18.412 19.000 0.002 0.000 0.827 57 A HN 0.344 nan 8.150 nan 0.000 0.443 58 R N -0.512 120.006 120.500 0.029 0.000 2.148 58 R HA -0.007 4.334 4.340 0.003 0.000 0.227 58 R C 2.195 178.557 176.300 0.102 0.000 1.103 58 R CA 1.130 57.272 56.100 0.070 0.000 0.983 58 R CB -0.367 29.945 30.300 0.020 0.000 0.874 58 R HN 0.450 nan 8.270 nan 0.000 0.451 59 A N 0.229 123.094 122.820 0.074 0.000 1.978 59 A HA -0.185 4.137 4.320 0.003 0.000 0.220 59 A C 2.003 179.654 177.584 0.112 0.000 1.170 59 A CA 2.018 54.115 52.037 0.099 0.000 0.636 59 A CB -0.423 18.626 19.000 0.082 0.000 0.810 59 A HN 0.540 nan 8.150 nan 0.000 0.448 60 S N -1.478 114.270 115.700 0.081 0.000 2.540 60 S HA 0.216 4.688 4.470 0.003 0.000 0.218 60 S C 0.566 175.194 174.600 0.048 0.000 0.977 60 S CA -0.374 57.864 58.200 0.064 0.000 0.918 60 S CB -0.046 63.175 63.200 0.034 0.000 0.806 60 S HN 0.447 nan 8.310 nan 0.000 0.496 61 K N 1.829 122.262 120.400 0.054 0.000 2.326 61 K HA 0.236 4.557 4.320 0.003 0.000 0.275 61 K C -0.385 176.149 176.600 -0.111 0.000 1.018 61 K CA 0.214 56.465 56.287 -0.061 0.000 0.962 61 K CB 0.530 32.982 32.500 -0.079 0.000 0.953 61 K HN 0.453 nan 8.250 nan 0.000 0.475 62 E N 2.168 122.208 120.200 -0.265 0.000 2.175 62 E HA 0.243 4.594 4.350 0.003 0.000 0.278 62 E C -1.175 175.221 176.600 -0.341 0.000 0.969 62 E CA -0.497 55.824 56.400 -0.131 0.000 0.796 62 E CB 0.992 30.666 29.700 -0.042 0.000 1.104 62 E HN 0.332 nan 8.360 nan 0.000 0.395 63 Y N 0.712 121.151 120.300 0.232 0.000 2.570 63 Y HA 0.308 4.859 4.550 0.003 0.000 0.345 63 Y C 0.098 176.226 175.900 0.379 0.000 1.014 63 Y CA -1.166 57.082 58.100 0.246 0.000 1.063 63 Y CB 1.082 39.626 38.460 0.140 0.000 1.272 63 Y HN 0.339 nan 8.280 nan 0.000 0.477 64 L N 4.443 125.946 121.223 0.466 0.000 2.601 64 L HA -0.029 4.313 4.340 0.003 0.000 0.277 64 L C -1.453 175.778 176.870 0.602 0.000 1.219 64 L CA -0.822 54.261 54.840 0.405 0.000 0.915 64 L CB 0.415 42.648 42.059 0.290 0.000 1.160 64 L HN 0.528 nan 8.230 nan 0.000 0.494 65 P HA -0.090 nan 4.420 nan 0.000 0.225 65 P C 0.832 178.275 177.300 0.237 0.000 1.156 65 P CA 1.132 64.352 63.100 0.200 0.000 0.787 65 P CB 0.180 32.020 31.700 0.234 0.000 0.802 66 A N -0.122 122.917 122.820 0.365 0.000 5.584 66 A HA -0.308 4.014 4.320 0.003 0.000 0.303 66 A C 1.895 179.671 177.584 0.320 0.000 1.923 66 A CA 1.954 54.217 52.037 0.377 0.000 0.717 66 A CB -2.337 16.886 19.000 0.371 0.000 1.281 66 A HN 0.180 nan 8.150 nan 0.000 0.379 67 S N 0.372 116.208 115.700 0.228 0.000 2.547 67 S HA 0.015 4.487 4.470 0.003 0.000 0.235 67 S C 1.842 176.418 174.600 -0.041 0.000 0.980 67 S CA 1.827 60.062 58.200 0.058 0.000 0.941 67 S CB -0.755 62.486 63.200 0.069 0.000 0.763 67 S HN 1.542 nan 8.310 nan 0.000 0.532 68 T N -1.007 113.543 114.554 -0.007 0.000 3.007 68 T HA -0.021 4.330 4.350 0.003 0.000 0.270 68 T C 1.356 176.001 174.700 -0.092 0.000 1.107 68 T CA 0.463 62.512 62.100 -0.084 0.000 1.118 68 T CB -0.571 68.150 68.868 -0.246 0.000 0.889 68 T HN 0.339 nan 8.240 nan 0.000 0.506 69 F N 2.213 122.015 119.950 -0.246 0.000 2.451 69 F HA 0.216 4.745 4.527 0.003 0.000 0.299 69 F C 2.042 177.531 175.800 -0.517 0.000 1.101 69 F CA 0.273 58.044 58.000 -0.382 0.000 1.436 69 F CB -0.284 38.425 39.000 -0.485 0.000 1.074 69 F HN 0.090 nan 8.300 nan 0.000 0.553 70 K N 0.116 120.169 120.400 -0.578 0.000 2.211 70 K HA -0.172 4.149 4.320 0.003 0.000 0.204 70 K C 1.996 178.320 176.600 -0.460 0.000 1.047 70 K CA 1.545 57.368 56.287 -0.773 0.000 0.935 70 K CB -0.207 31.735 32.500 -0.931 0.000 0.728 70 K HN 0.363 nan 8.250 nan 0.000 0.452 71 I N 1.487 121.863 120.570 -0.324 0.000 2.090 71 I HA -0.211 3.961 4.170 0.003 0.000 0.236 71 I C -0.813 175.206 176.117 -0.163 0.000 1.064 71 I CA 1.137 62.358 61.300 -0.132 0.000 1.324 71 I CB -1.353 36.687 38.000 0.067 0.000 1.044 71 I HN 0.076 nan 8.210 nan 0.000 0.399 72 P HA -0.178 nan 4.420 nan 0.000 0.217 72 P C 1.125 178.186 177.300 -0.398 0.000 1.150 72 P CA 1.797 64.699 63.100 -0.329 0.000 0.832 72 P CB -0.382 30.831 31.700 -0.812 0.000 0.787 73 N N -0.189 118.062 118.700 -0.748 0.000 2.120 73 N HA -0.146 4.595 4.740 0.003 0.000 0.188 73 N C 1.843 177.286 175.510 -0.112 0.000 1.024 73 N CA 1.098 53.891 53.050 -0.428 0.000 0.852 73 N CB -0.214 38.012 38.487 -0.434 0.000 1.003 73 N HN -0.011 nan 8.380 nan 0.000 0.424 74 A N 1.100 123.914 122.820 -0.010 0.000 1.898 74 A HA -0.085 4.237 4.320 0.003 0.000 0.216 74 A C 2.086 179.661 177.584 -0.015 0.000 1.181 74 A CA 0.881 52.950 52.037 0.055 0.000 0.620 74 A CB -0.550 18.520 19.000 0.117 0.000 0.819 74 A HN 0.306 nan 8.150 nan 0.000 0.442 75 I N -0.375 120.180 120.570 -0.025 0.000 2.179 75 I HA -0.262 3.910 4.170 0.003 0.000 0.242 75 I C 2.278 178.357 176.117 -0.064 0.000 1.088 75 I CA 1.401 62.697 61.300 -0.006 0.000 1.357 75 I CB -0.368 37.654 38.000 0.037 0.000 1.051 75 I HN 0.289 nan 8.210 nan 0.000 0.409 76 I N 0.767 121.258 120.570 -0.131 0.000 2.226 76 I HA -0.199 3.972 4.170 0.003 0.000 0.245 76 I C 2.704 178.663 176.117 -0.264 0.000 1.100 76 I CA 1.545 62.608 61.300 -0.397 0.000 1.374 76 I CB -0.900 36.871 38.000 -0.382 0.000 1.057 76 I HN 0.257 nan 8.210 nan 0.000 0.413 77 G N 1.098 109.814 108.800 -0.139 0.000 2.440 77 G HA2 -0.217 3.744 3.960 0.003 0.000 0.218 77 G HA3 -0.217 3.744 3.960 0.003 0.000 0.218 77 G C 1.716 176.580 174.900 -0.061 0.000 1.154 77 G CA 0.695 45.744 45.100 -0.086 0.000 0.767 77 G HN 0.272 nan 8.290 nan 0.000 0.552 78 L N -0.147 121.044 121.223 -0.054 0.000 2.072 78 L HA 0.014 4.355 4.340 0.003 0.000 0.205 78 L C 2.964 179.813 176.870 -0.034 0.000 1.079 78 L CA 0.843 55.665 54.840 -0.030 0.000 0.752 78 L CB -0.260 41.789 42.059 -0.016 0.000 0.906 78 L HN 0.103 nan 8.230 nan 0.000 0.436 79 E N -0.072 120.087 120.200 -0.069 0.000 2.077 79 E HA -0.195 4.156 4.350 0.003 0.000 0.193 79 E C 2.195 178.793 176.600 -0.003 0.000 0.989 79 E CA 2.019 58.397 56.400 -0.037 0.000 0.800 79 E CB -0.334 29.301 29.700 -0.109 0.000 0.746 79 E HN 0.551 nan 8.360 nan 0.000 0.452 80 T N -3.166 111.358 114.554 -0.051 0.000 3.088 80 T HA 0.188 4.540 4.350 0.003 0.000 0.259 80 T C 1.517 176.225 174.700 0.014 0.000 1.122 80 T CA 0.960 63.069 62.100 0.014 0.000 1.095 80 T CB 0.251 69.122 68.868 0.004 0.000 0.930 80 T HN 0.269 nan 8.240 nan 0.000 0.508 81 G N 0.282 109.081 108.800 -0.001 0.000 2.176 81 G HA2 -0.309 3.652 3.960 0.003 0.000 0.253 81 G HA3 -0.309 3.652 3.960 0.003 0.000 0.253 81 G C 0.909 175.809 174.900 -0.001 0.000 0.979 81 G CA 0.190 45.291 45.100 0.001 0.000 0.641 81 G HN 0.498 nan 8.290 nan 0.000 0.530 82 V N 0.581 120.494 119.914 -0.002 0.000 2.392 82 V HA 0.044 4.165 4.120 0.003 0.000 0.249 82 V C 1.664 177.766 176.094 0.014 0.000 1.059 82 V CA 1.948 64.251 62.300 0.005 0.000 1.051 82 V CB -0.193 31.632 31.823 0.002 0.000 0.658 82 V HN 0.517 nan 8.190 nan 0.000 0.455 83 I N 0.321 120.898 120.570 0.013 0.000 2.321 83 I HA 0.182 4.354 4.170 0.003 0.000 0.291 83 I C 1.235 177.346 176.117 -0.009 0.000 0.998 83 I CA -0.046 61.273 61.300 0.033 0.000 1.227 83 I CB 1.393 39.438 38.000 0.075 0.000 1.368 83 I HN 0.028 nan 8.210 nan 0.000 0.466 84 K N 5.316 125.691 120.400 -0.042 0.000 2.001 84 K HA -0.131 4.191 4.320 0.003 0.000 0.208 84 K C 0.263 176.842 176.600 -0.034 0.000 1.048 84 K CA 1.597 57.860 56.287 -0.041 0.000 0.932 84 K CB 0.227 32.692 32.500 -0.057 0.000 0.715 84 K HN 0.891 nan 8.250 nan 0.000 0.437 85 N N -2.641 116.031 118.700 -0.046 0.000 3.308 85 N HA -0.087 4.654 4.740 0.003 0.000 0.276 85 N C -0.022 175.439 175.510 -0.081 0.000 1.533 85 N CA -0.438 52.579 53.050 -0.055 0.000 0.878 85 N CB 0.458 38.916 38.487 -0.048 0.000 1.566 85 N HN 0.052 nan 8.380 nan 0.000 0.546 86 E N -1.492 118.610 120.200 -0.164 0.000 2.265 86 E HA -0.211 4.141 4.350 0.003 0.000 0.196 86 E C -0.023 176.443 176.600 -0.222 0.000 0.996 86 E CA 1.130 57.397 56.400 -0.222 0.000 0.832 86 E CB -0.404 29.083 29.700 -0.354 0.000 0.756 86 E HN 0.550 nan 8.360 nan 0.000 0.491 87 H N 0.513 119.578 119.070 -0.009 0.000 2.529 87 H HA 0.165 4.723 4.556 0.003 0.000 0.277 87 H C 0.138 175.422 175.328 -0.073 0.000 1.004 87 H CA -0.108 55.926 56.048 -0.022 0.000 1.167 87 H CB -0.041 29.710 29.762 -0.019 0.000 1.445 87 H HN 0.315 nan 8.280 nan 0.000 0.554 88 Q N 1.381 121.151 119.800 -0.050 0.000 2.315 88 Q HA 0.152 4.494 4.340 0.003 0.000 0.289 88 Q C -0.680 175.116 176.000 -0.341 0.000 1.044 88 Q CA -0.009 55.645 55.803 -0.248 0.000 0.920 88 Q CB 0.698 29.183 28.738 -0.421 0.000 1.214 88 Q HN -0.005 nan 8.270 nan 0.000 0.392 89 V N 5.629 125.343 119.914 -0.333 0.000 2.398 89 V HA 0.292 4.414 4.120 0.003 0.000 0.286 89 V C -0.721 175.156 176.094 -0.361 0.000 1.026 89 V CA -0.496 61.674 62.300 -0.218 0.000 0.868 89 V CB 0.916 32.702 31.823 -0.061 0.000 0.982 89 V HN 0.641 nan 8.190 nan 0.000 0.443 90 F N 4.044 124.012 119.950 0.030 0.000 2.335 90 F HA 0.431 4.960 4.527 0.003 0.000 0.365 90 F C 0.797 176.641 175.800 0.074 0.000 1.122 90 F CA -0.503 57.513 58.000 0.027 0.000 1.151 90 F CB 0.494 39.493 39.000 -0.002 0.000 1.282 90 F HN 0.313 nan 8.300 nan 0.000 0.513 91 K N 2.357 122.859 120.400 0.170 0.000 2.218 91 K HA 0.081 4.403 4.320 0.003 0.000 0.276 91 K C -0.612 176.137 176.600 0.249 0.000 1.022 91 K CA -0.732 55.660 56.287 0.175 0.000 0.946 91 K CB 0.965 33.517 32.500 0.085 0.000 1.000 91 K HN 0.571 nan 8.250 nan 0.000 0.468 92 W N 5.611 126.963 121.300 0.087 0.000 2.304 92 W HA 0.017 4.679 4.660 0.003 0.000 0.313 92 W C -0.213 176.346 176.519 0.067 0.000 1.323 92 W CA -0.709 56.689 57.345 0.087 0.000 1.223 92 W CB -0.057 29.459 29.460 0.094 0.000 1.237 92 W HN 0.656 nan 8.180 nan 0.000 0.535 99 M N 0.363 119.680 119.600 -0.472 0.000 2.326 99 M HA 0.422 4.904 4.480 0.003 0.000 0.306 99 M C 1.150 177.166 176.300 -0.473 0.000 1.054 99 M CA 0.245 55.124 55.300 -0.700 0.000 0.922 99 M CB 1.332 32.945 32.600 -1.646 0.000 1.632 99 M HN 0.329 nan 8.290 nan 0.000 0.436 100 K N 1.939 122.135 120.400 -0.339 0.000 2.057 100 K HA -0.060 4.261 4.320 0.003 0.000 0.207 100 K C 1.888 178.346 176.600 -0.237 0.000 1.049 100 K CA 2.312 58.448 56.287 -0.252 0.000 0.931 100 K CB -1.477 30.915 32.500 -0.180 0.000 0.714 100 K HN 0.820 nan 8.250 nan 0.000 0.440 101 Q N -0.515 119.159 119.800 -0.209 0.000 2.248 101 Q HA -0.155 4.187 4.340 0.003 0.000 0.208 101 Q C 1.858 177.929 176.000 0.119 0.000 0.984 101 Q CA 1.779 57.555 55.803 -0.045 0.000 0.875 101 Q CB -1.026 27.729 28.738 0.028 0.000 0.910 101 Q HN 0.915 nan 8.270 nan 0.000 0.433 102 W N 0.484 121.701 121.300 -0.138 0.000 3.292 102 W HA 0.273 4.934 4.660 0.003 0.000 0.263 102 W C 0.686 176.982 176.519 -0.373 0.000 1.318 102 W CA -0.051 57.215 57.345 -0.132 0.000 1.663 102 W CB 0.034 29.470 29.460 -0.040 0.000 1.114 102 W HN 0.568 nan 8.180 nan 0.000 0.706 103 E N 0.458 120.372 120.200 -0.476 0.000 2.651 103 E HA 0.098 4.450 4.350 0.003 0.000 0.208 103 E C 0.540 176.569 176.600 -0.951 0.000 0.997 103 E CA -0.089 55.399 56.400 -1.520 0.000 1.020 103 E CB 0.447 29.230 29.700 -1.528 0.000 1.052 103 E HN 0.220 nan 8.360 nan 0.000 0.465 104 R N -0.070 120.260 120.500 -0.283 0.000 2.854 104 R HA 0.460 4.802 4.340 0.003 0.000 0.271 104 R C -0.941 175.448 176.300 0.148 0.000 0.994 104 R CA -0.945 55.146 56.100 -0.014 0.000 0.945 104 R CB 1.042 31.332 30.300 -0.016 0.000 1.194 104 R HN -0.269 nan 8.270 nan 0.000 0.476 105 D N 1.381 121.891 120.400 0.183 0.000 2.345 105 D HA 0.352 4.994 4.640 0.003 0.000 0.247 105 D C -0.346 176.055 176.300 0.168 0.000 1.108 105 D CA 0.101 54.219 54.000 0.196 0.000 0.894 105 D CB 0.942 41.839 40.800 0.162 0.000 1.203 105 D HN 0.306 nan 8.370 nan 0.000 0.430 106 L N 0.877 122.227 121.223 0.212 0.000 2.388 106 L HA 0.425 4.767 4.340 0.003 0.000 0.264 106 L C 0.723 177.763 176.870 0.285 0.000 0.998 106 L CA -0.930 54.038 54.840 0.214 0.000 0.817 106 L CB 2.204 44.382 42.059 0.199 0.000 1.338 106 L HN 0.382 nan 8.230 nan 0.000 0.414 107 T N -1.739 112.952 114.554 0.229 0.000 2.810 107 T HA 0.227 4.579 4.350 0.003 0.000 0.277 107 T C 0.852 175.757 174.700 0.340 0.000 0.973 107 T CA -0.597 61.651 62.100 0.247 0.000 0.949 107 T CB 1.009 69.977 68.868 0.167 0.000 1.075 107 T HN 0.456 nan 8.240 nan 0.000 0.537 108 L N 0.335 121.768 121.223 0.350 0.000 2.017 108 L HA 0.046 4.388 4.340 0.003 0.000 0.208 108 L C 2.883 179.861 176.870 0.180 0.000 1.073 108 L CA 1.853 56.886 54.840 0.323 0.000 0.745 108 L CB -1.052 41.162 42.059 0.258 0.000 0.894 108 L HN 0.847 nan 8.230 nan 0.000 0.432 109 R N -0.725 119.862 120.500 0.145 0.000 2.083 109 R HA -0.138 4.203 4.340 0.003 0.000 0.237 109 R C 2.191 178.552 176.300 0.102 0.000 1.137 109 R CA 1.556 57.718 56.100 0.103 0.000 0.951 109 R CB -0.889 29.460 30.300 0.083 0.000 0.851 109 R HN 0.531 nan 8.270 nan 0.000 0.434 110 G N -0.037 108.833 108.800 0.117 0.000 2.440 110 G HA2 -0.291 3.670 3.960 0.003 0.000 0.218 110 G HA3 -0.291 3.670 3.960 0.003 0.000 0.218 110 G C 1.537 176.504 174.900 0.112 0.000 1.154 110 G CA 0.815 45.980 45.100 0.108 0.000 0.767 110 G HN 0.504 nan 8.290 nan 0.000 0.552 111 A N 0.438 123.331 122.820 0.123 0.000 1.972 111 A HA 0.078 4.399 4.320 0.003 0.000 0.219 111 A C 2.391 180.092 177.584 0.195 0.000 1.169 111 A CA 1.220 53.333 52.037 0.127 0.000 0.635 111 A CB -0.285 18.678 19.000 -0.060 0.000 0.810 111 A HN 0.404 nan 8.150 nan 0.000 0.446 112 I N -0.849 119.811 120.570 0.150 0.000 2.286 112 I HA -0.223 3.949 4.170 0.003 0.000 0.245 112 I C 2.545 178.663 176.117 0.002 0.000 1.104 112 I CA 1.137 62.455 61.300 0.030 0.000 1.397 112 I CB -0.235 37.792 38.000 0.045 0.000 1.072 112 I HN 0.392 nan 8.210 nan 0.000 0.417 113 Q N 0.288 120.115 119.800 0.044 0.000 2.398 113 Q HA 0.051 4.392 4.340 0.003 0.000 0.204 113 Q C 0.482 176.517 176.000 0.058 0.000 0.932 113 Q CA 0.543 56.373 55.803 0.046 0.000 0.916 113 Q CB 0.560 29.325 28.738 0.046 0.000 1.024 113 Q HN 0.463 nan 8.270 nan 0.000 0.504 114 V N -3.222 116.737 119.914 0.075 0.000 3.103 114 V HA 0.509 4.631 4.120 0.003 0.000 0.318 114 V C -0.059 176.117 176.094 0.136 0.000 1.114 114 V CA -1.205 61.153 62.300 0.096 0.000 1.020 114 V CB 1.829 33.710 31.823 0.097 0.000 1.085 114 V HN -0.064 nan 8.190 nan 0.000 0.446 115 S N 1.492 117.308 115.700 0.194 0.000 2.498 115 S HA 0.575 5.047 4.470 0.003 0.000 0.281 115 S C 0.304 175.132 174.600 0.380 0.000 1.265 115 S CA 0.286 58.682 58.200 0.326 0.000 1.071 115 S CB -0.181 63.285 63.200 0.442 0.000 0.894 115 S HN 2.162 nan 8.310 nan 0.000 0.491 116 A N 5.197 128.118 122.820 0.169 0.000 3.448 116 A HA 0.420 4.741 4.320 0.003 0.000 0.232 116 A C 0.803 178.230 177.584 -0.261 0.000 1.018 116 A CA -0.485 51.527 52.037 -0.043 0.000 0.996 116 A CB -0.139 18.908 19.000 0.078 0.000 1.283 116 A HN 0.675 nan 8.150 nan 0.000 0.586 117 V N 0.981 120.456 119.914 -0.733 0.000 2.252 117 V HA -0.163 3.959 4.120 0.003 0.000 0.249 117 V C -0.211 175.646 176.094 -0.395 0.000 1.056 117 V CA 2.904 64.855 62.300 -0.582 0.000 1.022 117 V CB -1.034 30.220 31.823 -0.948 0.000 0.641 117 V HN 0.536 nan 8.190 nan 0.000 0.445 118 P HA -0.100 nan 4.420 nan 0.000 0.216 118 P C 1.882 179.114 177.300 -0.113 0.000 1.150 118 P CA 1.164 64.127 63.100 -0.227 0.000 0.837 118 P CB -0.095 31.511 31.700 -0.157 0.000 0.786 119 V N -1.265 118.563 119.914 -0.143 0.000 2.255 119 V HA -0.240 3.882 4.120 0.003 0.000 0.247 119 V C 2.124 178.028 176.094 -0.317 0.000 1.051 119 V CA 1.911 64.067 62.300 -0.240 0.000 1.018 119 V CB -1.339 30.248 31.823 -0.394 0.000 0.641 119 V HN -0.006 nan 8.190 nan 0.000 0.445 120 F N -0.176 119.664 119.950 -0.184 0.000 2.456 120 F HA -0.067 4.462 4.527 0.003 0.000 0.298 120 F C 2.544 178.357 175.800 0.020 0.000 1.104 120 F CA 1.033 58.944 58.000 -0.149 0.000 1.435 120 F CB -0.368 38.496 39.000 -0.227 0.000 1.078 120 F HN 0.143 nan 8.300 nan 0.000 0.546 121 Q N -0.327 119.609 119.800 0.226 0.000 2.084 121 Q HA -0.273 4.069 4.340 0.003 0.000 0.202 121 Q C 2.156 178.241 176.000 0.142 0.000 0.978 121 Q CA 1.664 57.612 55.803 0.242 0.000 0.844 121 Q CB -0.264 28.532 28.738 0.097 0.000 0.898 121 Q HN 0.292 nan 8.270 nan 0.000 0.426 122 Q N 0.914 120.744 119.800 0.050 0.000 2.119 122 Q HA -0.098 4.244 4.340 0.003 0.000 0.201 122 Q C 1.721 177.736 176.000 0.024 0.000 0.972 122 Q CA 1.292 57.115 55.803 0.033 0.000 0.847 122 Q CB -0.146 28.600 28.738 0.014 0.000 0.903 122 Q HN 0.394 nan 8.270 nan 0.000 0.433 123 I N 0.121 120.665 120.570 -0.044 0.000 2.163 123 I HA -0.306 3.865 4.170 0.003 0.000 0.243 123 I C 2.192 178.334 176.117 0.042 0.000 1.085 123 I CA 1.145 62.408 61.300 -0.062 0.000 1.347 123 I CB -0.506 37.344 38.000 -0.249 0.000 1.044 123 I HN 0.304 nan 8.210 nan 0.000 0.408 124 A N 0.665 123.560 122.820 0.126 0.000 1.902 124 A HA -0.216 4.106 4.320 0.003 0.000 0.217 124 A C 2.387 180.103 177.584 0.220 0.000 1.181 124 A CA 1.542 53.728 52.037 0.249 0.000 0.623 124 A CB -0.582 18.693 19.000 0.458 0.000 0.818 124 A HN 0.318 nan 8.150 nan 0.000 0.443 125 R N -0.448 120.154 120.500 0.171 0.000 2.081 125 R HA -0.131 4.211 4.340 0.003 0.000 0.235 125 R C 2.124 178.481 176.300 0.095 0.000 1.131 125 R CA 1.632 57.809 56.100 0.128 0.000 0.960 125 R CB -0.306 30.051 30.300 0.095 0.000 0.856 125 R HN 0.685 nan 8.270 nan 0.000 0.436 126 E N 0.032 120.278 120.200 0.076 0.000 2.106 126 E HA -0.126 4.225 4.350 0.003 0.000 0.192 126 E C 2.058 178.694 176.600 0.060 0.000 0.984 126 E CA 1.037 57.471 56.400 0.056 0.000 0.806 126 E CB 0.077 29.801 29.700 0.040 0.000 0.750 126 E HN 0.086 nan 8.360 nan 0.000 0.458 127 V N 0.476 120.433 119.914 0.072 0.000 2.261 127 V HA -0.131 3.990 4.120 0.003 0.000 0.246 127 V C 1.162 177.310 176.094 0.091 0.000 1.047 127 V CA 1.471 63.817 62.300 0.077 0.000 1.015 127 V CB -1.027 30.849 31.823 0.087 0.000 0.642 127 V HN 0.547 nan 8.190 nan 0.000 0.446 128 G N -0.650 108.215 108.800 0.109 0.000 2.712 128 G HA2 -0.221 3.741 3.960 0.003 0.000 0.686 128 G HA3 -0.221 3.741 3.960 0.003 0.000 0.686 128 G C 0.294 175.246 174.900 0.086 0.000 1.321 128 G CA 0.213 45.368 45.100 0.092 0.000 0.813 128 G HN 0.390 nan 8.290 nan 0.000 0.599 129 E N -0.375 119.859 120.200 0.057 0.000 2.077 129 E HA -0.094 4.258 4.350 0.003 0.000 0.193 129 E C 2.566 179.164 176.600 -0.003 0.000 0.989 129 E CA 1.948 58.355 56.400 0.012 0.000 0.800 129 E CB -0.083 29.610 29.700 -0.011 0.000 0.746 129 E HN 0.519 nan 8.360 nan 0.000 0.452 130 V N 1.104 121.023 119.914 0.009 0.000 2.261 130 V HA -0.252 3.870 4.120 0.003 0.000 0.246 130 V C 2.501 178.600 176.094 0.007 0.000 1.047 130 V CA 2.174 64.472 62.300 -0.002 0.000 1.015 130 V CB -0.534 31.288 31.823 -0.000 0.000 0.642 130 V HN 0.273 nan 8.190 nan 0.000 0.446 131 R N -0.947 119.581 120.500 0.047 0.000 2.092 131 R HA -0.146 4.195 4.340 0.003 0.000 0.231 131 R C 2.257 178.657 176.300 0.166 0.000 1.119 131 R CA 1.735 57.899 56.100 0.106 0.000 0.970 131 R CB -0.423 29.971 30.300 0.156 0.000 0.864 131 R HN 0.399 nan 8.270 nan 0.000 0.440 132 M N 1.026 120.698 119.600 0.120 0.000 2.086 132 M HA -0.203 4.279 4.480 0.003 0.000 0.261 132 M C 2.194 178.520 176.300 0.045 0.000 1.067 132 M CA 1.786 57.158 55.300 0.120 0.000 1.116 132 M CB -0.229 32.441 32.600 0.117 0.000 1.348 132 M HN -0.084 nan 8.290 nan 0.000 0.407 133 Q N 0.281 120.068 119.800 -0.022 0.000 2.096 133 Q HA -0.226 4.116 4.340 0.003 0.000 0.204 133 Q C 2.079 178.042 176.000 -0.061 0.000 0.982 133 Q CA 2.333 58.102 55.803 -0.056 0.000 0.850 133 Q CB -0.381 28.317 28.738 -0.068 0.000 0.901 133 Q HN 0.606 nan 8.270 nan 0.000 0.422 134 K N -1.088 119.263 120.400 -0.082 0.000 2.032 134 K HA -0.215 4.107 4.320 0.003 0.000 0.209 134 K C 1.881 178.311 176.600 -0.285 0.000 1.048 134 K CA 1.702 57.879 56.287 -0.183 0.000 0.927 134 K CB -0.335 32.017 32.500 -0.246 0.000 0.712 134 K HN 0.332 nan 8.250 nan 0.000 0.441 135 Y N 1.075 121.222 120.300 -0.255 0.000 2.242 135 Y HA -0.116 4.435 4.550 0.003 0.000 0.291 135 Y C 2.113 177.612 175.900 -0.669 0.000 1.137 135 Y CA 0.977 58.742 58.100 -0.559 0.000 1.181 135 Y CB 0.005 38.095 38.460 -0.617 0.000 0.989 135 Y HN 0.025 nan 8.280 nan 0.000 0.527 136 L N -0.038 121.092 121.223 -0.154 0.000 2.201 136 L HA -0.213 4.129 4.340 0.003 0.000 0.212 136 L C 2.414 179.323 176.870 0.065 0.000 1.105 136 L CA 1.332 56.182 54.840 0.017 0.000 0.775 136 L CB -0.440 41.692 42.059 0.122 0.000 0.913 136 L HN 0.199 nan 8.230 nan 0.000 0.440 137 K N 0.874 121.263 120.400 -0.018 0.000 2.025 137 K HA -0.170 4.151 4.320 0.003 0.000 0.207 137 K C 2.123 178.741 176.600 0.030 0.000 1.049 137 K CA 1.242 57.532 56.287 0.005 0.000 0.933 137 K CB 0.119 32.595 32.500 -0.040 0.000 0.714 137 K HN 0.156 nan 8.250 nan 0.000 0.438 138 K N -0.240 120.133 120.400 -0.045 0.000 2.103 138 K HA -0.123 4.199 4.320 0.003 0.000 0.207 138 K C 1.833 178.613 176.600 0.301 0.000 1.048 138 K CA 1.544 57.855 56.287 0.041 0.000 0.930 138 K CB -0.120 32.336 32.500 -0.075 0.000 0.716 138 K HN 0.246 nan 8.250 nan 0.000 0.444 139 F N 0.812 120.873 119.950 0.185 0.000 2.780 139 F HA 0.023 4.551 4.527 0.003 0.000 0.299 139 F C 0.512 176.464 175.800 0.253 0.000 1.146 139 F CA -0.482 57.684 58.000 0.276 0.000 1.428 139 F CB 0.133 39.340 39.000 0.346 0.000 1.115 139 F HN -0.145 nan 8.300 nan 0.000 0.583 140 S N 0.175 116.077 115.700 0.337 0.000 3.550 140 S HA -0.304 4.168 4.470 0.003 0.000 0.372 140 S C -0.359 174.376 174.600 0.224 0.000 0.966 140 S CA 0.123 58.455 58.200 0.219 0.000 1.229 140 S CB -2.160 61.137 63.200 0.161 0.000 0.917 140 S HN 0.467 nan 8.310 nan 0.000 0.496 141 Y N 2.182 122.564 120.300 0.136 0.000 2.595 141 Y HA 0.449 5.001 4.550 0.003 0.000 0.347 141 Y C 1.189 177.129 175.900 0.067 0.000 1.025 141 Y CA 1.025 59.166 58.100 0.067 0.000 1.295 141 Y CB -0.166 38.342 38.460 0.079 0.000 1.147 141 Y HN 0.655 nan 8.280 nan 0.000 0.515 142 G N 4.673 113.368 108.800 -0.175 0.000 2.582 142 G HA2 -0.470 3.491 3.960 0.003 0.000 0.288 142 G HA3 -0.470 3.491 3.960 0.003 0.000 0.288 142 G C 0.756 175.669 174.900 0.021 0.000 1.247 142 G CA 0.561 45.606 45.100 -0.092 0.000 0.972 142 G HN 0.902 nan 8.290 nan 0.000 0.557 143 N N 0.949 119.674 118.700 0.041 0.000 2.521 143 N HA 0.014 4.755 4.740 0.003 0.000 0.188 143 N C 1.208 176.749 175.510 0.052 0.000 1.146 143 N CA 1.464 54.537 53.050 0.039 0.000 0.893 143 N CB -0.157 38.346 38.487 0.028 0.000 0.975 143 N HN 1.013 nan 8.380 nan 0.000 0.451 144 Q N -1.549 118.308 119.800 0.094 0.000 2.461 144 Q HA -0.224 4.117 4.340 0.003 0.000 0.264 144 Q C -0.931 175.075 176.000 0.010 0.000 1.085 144 Q CA 0.690 56.542 55.803 0.082 0.000 1.006 144 Q CB -1.905 26.870 28.738 0.061 0.000 1.437 144 Q HN 0.452 nan 8.270 nan 0.000 0.514 145 N N 1.246 119.953 118.700 0.011 0.000 2.485 145 N HA 0.253 4.994 4.740 0.003 0.000 0.243 145 N C 0.238 175.696 175.510 -0.088 0.000 0.987 145 N CA -0.327 52.704 53.050 -0.032 0.000 0.940 145 N CB 0.519 39.006 38.487 -0.000 0.000 1.122 145 N HN 0.443 nan 8.380 nan 0.000 0.509 146 I N 0.422 120.851 120.570 -0.234 0.000 3.914 146 I HA 0.287 4.458 4.170 0.003 0.000 0.333 146 I C 0.214 176.163 176.117 -0.279 0.000 1.449 146 I CA -0.602 60.371 61.300 -0.546 0.000 1.135 146 I CB -0.182 37.149 38.000 -1.115 0.000 1.073 146 I HN 0.171 nan 8.210 nan 0.000 0.401 147 S N 0.705 116.340 115.700 -0.107 0.000 2.584 147 S HA 0.601 5.073 4.470 0.003 0.000 0.270 147 S C 1.098 175.710 174.600 0.020 0.000 1.346 147 S CA 0.252 58.429 58.200 -0.039 0.000 1.018 147 S CB 1.217 64.400 63.200 -0.028 0.000 0.899 147 S HN 0.833 nan 8.310 nan 0.000 0.542 148 G N -0.377 108.435 108.800 0.021 0.000 2.205 148 G HA2 0.415 4.377 3.960 0.003 0.000 0.180 148 G HA3 0.415 4.377 3.960 0.003 0.000 0.180 148 G C 0.601 175.508 174.900 0.011 0.000 1.004 148 G CA -0.137 44.974 45.100 0.017 0.000 0.670 148 G HN 2.392 nan 8.290 nan 0.000 0.496 149 G N -1.134 107.693 108.800 0.045 0.000 3.226 149 G HA2 0.253 4.214 3.960 0.003 0.000 0.685 149 G HA3 0.253 4.214 3.960 0.003 0.000 0.685 149 G C 0.409 175.395 174.900 0.144 0.000 1.207 149 G CA -0.026 45.100 45.100 0.043 0.000 0.877 149 G HN 1.341 nan 8.290 nan 0.000 0.585 150 I N 0.877 121.549 120.570 0.170 0.000 2.567 150 I HA -0.024 4.148 4.170 0.003 0.000 0.257 150 I C 1.948 178.276 176.117 0.352 0.000 1.184 150 I CA 2.361 63.857 61.300 0.327 0.000 1.451 150 I CB 0.094 38.223 38.000 0.215 0.000 1.089 150 I HN 0.619 nan 8.210 nan 0.000 0.441 151 D N -0.326 120.129 120.400 0.092 0.000 2.388 151 D HA 0.011 4.653 4.640 0.003 0.000 0.221 151 D C 0.956 176.905 176.300 -0.585 0.000 1.133 151 D CA 0.096 54.078 54.000 -0.031 0.000 0.831 151 D CB -0.340 40.480 40.800 0.033 0.000 0.962 151 D HN 0.603 nan 8.370 nan 0.000 0.502 152 K N -0.420 119.500 120.400 -0.801 0.000 2.617 152 K HA 0.087 4.408 4.320 0.003 0.000 0.184 152 K C 0.671 176.697 176.600 -0.957 0.000 1.295 152 K CA -0.455 55.162 56.287 -1.117 0.000 1.112 152 K CB -1.173 31.000 32.500 -0.545 0.000 1.069 152 K HN 0.058 nan 8.250 nan 0.000 0.570 153 F N 1.011 120.612 119.950 -0.582 0.000 2.269 153 F HA 0.024 4.552 4.527 0.003 0.000 0.301 153 F C 1.674 177.325 175.800 -0.248 0.000 1.082 153 F CA 0.492 58.321 58.000 -0.286 0.000 1.360 153 F CB -0.714 38.215 39.000 -0.119 0.000 1.041 153 F HN 0.205 nan 8.300 nan 0.000 0.512 154 W N 0.058 120.941 121.300 -0.694 0.000 2.905 154 W HA 0.258 4.920 4.660 0.003 0.000 0.251 154 W C 1.288 177.699 176.519 -0.179 0.000 1.305 154 W CA 0.168 57.226 57.345 -0.478 0.000 1.465 154 W CB -0.566 28.403 29.460 -0.818 0.000 1.122 154 W HN 0.154 nan 8.180 nan 0.000 0.659 155 L N 0.348 121.246 121.223 -0.541 0.000 2.600 155 L HA 0.331 4.672 4.340 0.003 0.000 0.213 155 L C 1.713 178.473 176.870 -0.184 0.000 1.045 155 L CA 1.505 56.169 54.840 -0.293 0.000 0.863 155 L CB -0.224 41.569 42.059 -0.444 0.000 1.189 155 L HN -0.026 nan 8.230 nan 0.000 0.484 156 E N -0.924 119.132 120.200 -0.240 0.000 2.601 156 E HA 0.286 4.637 4.350 0.003 0.000 0.219 156 E C 0.858 177.408 176.600 -0.083 0.000 0.964 156 E CA 0.363 56.683 56.400 -0.134 0.000 1.050 156 E CB 0.809 30.422 29.700 -0.146 0.000 1.068 156 E HN 0.473 nan 8.360 nan 0.000 0.496 157 G N 0.800 109.553 108.800 -0.078 0.000 2.630 157 G HA2 0.011 3.972 3.960 0.003 0.000 0.223 157 G HA3 0.011 3.972 3.960 0.003 0.000 0.223 157 G C 0.652 175.574 174.900 0.036 0.000 1.434 157 G CA -0.145 44.954 45.100 -0.001 0.000 1.057 157 G HN -0.089 nan 8.290 nan 0.000 0.570 158 Q N -0.937 118.899 119.800 0.060 0.000 2.319 158 Q HA 0.180 4.522 4.340 0.003 0.000 0.202 158 Q C 0.269 176.315 176.000 0.076 0.000 0.896 158 Q CA -0.478 55.354 55.803 0.049 0.000 0.942 158 Q CB 0.410 29.162 28.738 0.024 0.000 1.083 158 Q HN 0.239 nan 8.270 nan 0.000 0.510 159 L N 2.318 123.620 121.223 0.132 0.000 2.410 159 L HA 0.142 4.484 4.340 0.003 0.000 0.273 159 L C -0.471 176.499 176.870 0.165 0.000 1.152 159 L CA 0.648 55.590 54.840 0.170 0.000 0.855 159 L CB 0.329 42.556 42.059 0.280 0.000 1.129 159 L HN -0.102 nan 8.230 nan 0.000 0.463 160 R N 6.095 126.681 120.500 0.144 0.000 2.651 160 R HA 0.605 4.947 4.340 0.003 0.000 0.278 160 R C -1.425 174.939 176.300 0.105 0.000 1.010 160 R CA -0.676 55.508 56.100 0.140 0.000 0.896 160 R CB 1.916 32.253 30.300 0.063 0.000 1.211 160 R HN 0.783 nan 8.270 nan 0.000 0.456 161 I N 0.565 121.223 120.570 0.148 0.000 2.722 161 I HA 0.325 4.497 4.170 0.003 0.000 0.295 161 I C -0.203 176.070 176.117 0.261 0.000 1.161 161 I CA -0.375 60.945 61.300 0.033 0.000 1.032 161 I CB 2.330 40.148 38.000 -0.302 0.000 1.244 161 I HN 0.808 nan 8.210 nan 0.000 0.421 162 S N 5.121 120.933 115.700 0.187 0.000 2.672 162 S HA 0.585 5.056 4.470 0.003 0.000 0.276 162 S C 1.042 175.872 174.600 0.384 0.000 1.207 162 S CA 0.040 58.427 58.200 0.311 0.000 1.002 162 S CB 1.766 65.063 63.200 0.161 0.000 0.998 162 S HN 0.828 nan 8.310 nan 0.000 0.542 163 A N 1.181 124.264 122.820 0.438 0.000 1.902 163 A HA 0.017 4.339 4.320 0.003 0.000 0.217 163 A C 2.133 179.855 177.584 0.230 0.000 1.181 163 A CA 1.625 53.916 52.037 0.423 0.000 0.623 163 A CB -1.361 17.838 19.000 0.331 0.000 0.818 163 A HN 0.798 nan 8.150 nan 0.000 0.443 164 V N 1.066 121.076 119.914 0.160 0.000 2.332 164 V HA -0.259 3.862 4.120 0.003 0.000 0.248 164 V C 2.533 178.665 176.094 0.063 0.000 1.055 164 V CA 2.240 64.596 62.300 0.093 0.000 1.038 164 V CB -0.935 30.929 31.823 0.069 0.000 0.651 164 V HN 0.694 nan 8.190 nan 0.000 0.450 165 N N -0.268 118.464 118.700 0.055 0.000 2.188 165 N HA -0.166 4.575 4.740 0.003 0.000 0.184 165 N C 1.936 177.449 175.510 0.005 0.000 1.018 165 N CA 1.334 54.387 53.050 0.005 0.000 0.858 165 N CB -0.151 38.305 38.487 -0.051 0.000 0.989 165 N HN 0.495 nan 8.380 nan 0.000 0.426 166 Q N 0.121 119.928 119.800 0.010 0.000 2.061 166 Q HA -0.085 4.257 4.340 0.003 0.000 0.204 166 Q C 2.129 178.190 176.000 0.102 0.000 0.984 166 Q CA 1.129 56.953 55.803 0.034 0.000 0.846 166 Q CB -0.397 28.338 28.738 -0.005 0.000 0.902 166 Q HN 0.252 nan 8.270 nan 0.000 0.421 167 V N 1.460 121.416 119.914 0.069 0.000 2.343 167 V HA -0.252 3.870 4.120 0.003 0.000 0.247 167 V C 2.063 178.092 176.094 -0.108 0.000 1.051 167 V CA 1.889 64.195 62.300 0.011 0.000 1.036 167 V CB -0.479 31.361 31.823 0.029 0.000 0.654 167 V HN 0.377 nan 8.190 nan 0.000 0.451 168 E N -0.654 119.511 120.200 -0.057 0.000 2.077 168 E HA -0.239 4.113 4.350 0.003 0.000 0.193 168 E C 2.021 178.580 176.600 -0.067 0.000 0.989 168 E CA 1.614 57.958 56.400 -0.095 0.000 0.800 168 E CB -0.256 29.427 29.700 -0.027 0.000 0.746 168 E HN 0.664 nan 8.360 nan 0.000 0.452 169 F N 1.321 121.209 119.950 -0.103 0.000 2.102 169 F HA -0.183 4.346 4.527 0.003 0.000 0.298 169 F C 1.906 177.650 175.800 -0.094 0.000 1.105 169 F CA 1.210 59.167 58.000 -0.071 0.000 1.239 169 F CB 0.030 39.034 39.000 0.006 0.000 0.991 169 F HN -0.083 nan 8.300 nan 0.000 0.474 170 L N 0.204 121.346 121.223 -0.135 0.000 2.093 170 L HA -0.193 4.148 4.340 0.003 0.000 0.208 170 L C 2.500 179.170 176.870 -0.334 0.000 1.085 170 L CA 1.730 56.503 54.840 -0.112 0.000 0.755 170 L CB -0.840 41.367 42.059 0.247 0.000 0.904 170 L HN 0.285 nan 8.230 nan 0.000 0.435 171 E N 0.134 119.987 120.200 -0.578 0.000 2.051 171 E HA -0.209 4.142 4.350 0.003 0.000 0.192 171 E C 2.215 178.536 176.600 -0.465 0.000 0.991 171 E CA 1.612 57.478 56.400 -0.890 0.000 0.799 171 E CB 0.112 29.168 29.700 -1.074 0.000 0.748 171 E HN 0.370 nan 8.360 nan 0.000 0.449 172 S N 0.908 116.375 115.700 -0.388 0.000 2.359 172 S HA -0.195 4.276 4.470 0.003 0.000 0.224 172 S C 1.866 176.258 174.600 -0.347 0.000 1.035 172 S CA 1.205 59.220 58.200 -0.309 0.000 1.018 172 S CB -0.401 62.645 63.200 -0.257 0.000 0.876 172 S HN 0.293 nan 8.310 nan 0.000 0.448 173 L N 0.835 121.777 121.223 -0.470 0.000 2.017 173 L HA -0.089 4.253 4.340 0.003 0.000 0.208 173 L C 2.032 178.709 176.870 -0.321 0.000 1.073 173 L CA 1.789 56.389 54.840 -0.400 0.000 0.745 173 L CB -1.050 40.761 42.059 -0.413 0.000 0.894 173 L HN 0.359 nan 8.230 nan 0.000 0.432 174 Y N -0.037 119.889 120.300 -0.623 0.000 2.151 174 Y HA -0.241 4.310 4.550 0.002 0.000 0.284 174 Y C 2.050 177.711 175.900 -0.400 0.000 1.166 174 Y CA 2.117 59.770 58.100 -0.745 0.000 1.163 174 Y CB -0.279 37.615 38.460 -0.943 0.000 0.974 174 Y HN 0.226 nan 8.280 nan 0.000 0.511 175 L N 0.509 121.559 121.223 -0.288 0.000 2.591 175 L HA -0.039 4.303 4.340 0.003 0.000 0.228 175 L C 0.292 177.027 176.870 -0.225 0.000 1.133 175 L CA 0.602 55.287 54.840 -0.258 0.000 0.880 175 L CB -0.406 41.569 42.059 -0.140 0.000 1.033 175 L HN 0.311 nan 8.230 nan 0.000 0.450 176 N N 0.230 118.795 118.700 -0.226 0.000 2.776 176 N HA -0.203 4.539 4.740 0.003 0.000 0.250 176 N C 0.578 176.014 175.510 -0.123 0.000 1.112 176 N CA 0.890 53.842 53.050 -0.164 0.000 0.733 176 N CB -1.126 37.277 38.487 -0.141 0.000 1.097 176 N HN 0.456 nan 8.380 nan 0.000 0.558 177 K N 0.181 120.499 120.400 -0.137 0.000 2.374 177 K HA 0.230 4.551 4.320 0.003 0.000 0.196 177 K C 0.927 177.489 176.600 -0.063 0.000 1.023 177 K CA 0.044 56.276 56.287 -0.091 0.000 1.103 177 K CB 0.485 32.927 32.500 -0.096 0.000 0.848 177 K HN 0.210 nan 8.250 nan 0.000 0.528 178 L N 1.172 122.334 121.223 -0.102 0.000 2.473 178 L HA 0.020 4.362 4.340 0.003 0.000 0.268 178 L C 0.505 177.436 176.870 0.103 0.000 1.215 178 L CA -0.058 54.755 54.840 -0.045 0.000 0.823 178 L CB 0.769 42.676 42.059 -0.253 0.000 1.099 178 L HN -0.044 nan 8.230 nan 0.000 0.483 179 S N 1.961 117.833 115.700 0.288 0.000 4.120 179 S HA 0.473 4.944 4.470 0.003 0.000 0.215 179 S C 0.031 174.839 174.600 0.347 0.000 1.347 179 S CA -0.295 58.069 58.200 0.273 0.000 0.889 179 S CB -0.502 62.848 63.200 0.250 0.000 1.585 179 S HN 0.620 nan 8.310 nan 0.000 0.447 180 A N 1.611 124.563 122.820 0.219 0.000 2.601 180 A HA 0.737 5.059 4.320 0.003 0.000 0.291 180 A C -0.002 177.636 177.584 0.089 0.000 1.075 180 A CA -0.938 51.214 52.037 0.192 0.000 0.671 180 A CB 0.458 19.579 19.000 0.201 0.000 1.277 180 A HN 0.570 nan 8.150 nan 0.000 0.417 181 S N 0.315 116.055 115.700 0.067 0.000 2.568 181 S HA 0.167 4.638 4.470 0.003 0.000 0.282 181 S C 0.963 175.567 174.600 0.007 0.000 1.338 181 S CA 0.629 58.847 58.200 0.031 0.000 1.045 181 S CB 0.860 64.075 63.200 0.025 0.000 0.873 181 S HN 0.988 nan 8.310 nan 0.000 0.516 182 K N 1.717 122.112 120.400 -0.009 0.000 2.097 182 K HA -0.171 4.150 4.320 0.003 0.000 0.206 182 K C 1.941 178.526 176.600 -0.026 0.000 1.049 182 K CA 1.806 58.075 56.287 -0.029 0.000 0.933 182 K CB -0.260 32.218 32.500 -0.037 0.000 0.717 182 K HN 0.821 nan 8.250 nan 0.000 0.442 183 E N 0.231 120.421 120.200 -0.016 0.000 2.070 183 E HA -0.207 4.145 4.350 0.003 0.000 0.197 183 E C 1.867 178.458 176.600 -0.015 0.000 1.004 183 E CA 1.424 57.815 56.400 -0.015 0.000 0.805 183 E CB -0.089 29.605 29.700 -0.011 0.000 0.744 183 E HN 0.365 nan 8.360 nan 0.000 0.451 184 N N 0.677 119.372 118.700 -0.008 0.000 2.188 184 N HA -0.141 4.601 4.740 0.003 0.000 0.184 184 N C 1.753 177.256 175.510 -0.010 0.000 1.018 184 N CA 0.947 53.993 53.050 -0.007 0.000 0.858 184 N CB -0.134 38.355 38.487 0.003 0.000 0.989 184 N HN 0.275 nan 8.380 nan 0.000 0.426 185 Q N 0.344 120.132 119.800 -0.021 0.000 2.084 185 Q HA 0.001 4.343 4.340 0.003 0.000 0.202 185 Q C 2.150 178.141 176.000 -0.014 0.000 0.978 185 Q CA 0.813 56.593 55.803 -0.039 0.000 0.844 185 Q CB -0.104 28.589 28.738 -0.076 0.000 0.898 185 Q HN 0.352 nan 8.270 nan 0.000 0.426 186 L N 0.220 121.435 121.223 -0.014 0.000 2.046 186 L HA -0.201 4.141 4.340 0.003 0.000 0.208 186 L C 2.313 179.199 176.870 0.027 0.000 1.077 186 L CA 0.943 55.787 54.840 0.006 0.000 0.747 186 L CB -0.388 41.666 42.059 -0.008 0.000 0.896 186 L HN 0.251 nan 8.230 nan 0.000 0.432 187 I N -0.810 119.764 120.570 0.007 0.000 2.163 187 I HA -0.285 3.887 4.170 0.003 0.000 0.243 187 I C 2.404 178.539 176.117 0.030 0.000 1.085 187 I CA 1.217 62.519 61.300 0.004 0.000 1.347 187 I CB -0.234 37.755 38.000 -0.019 0.000 1.044 187 I HN 0.012 nan 8.210 nan 0.000 0.408 188 V N 0.578 120.512 119.914 0.033 0.000 2.427 188 V HA -0.251 3.871 4.120 0.003 0.000 0.248 188 V C 2.381 178.524 176.094 0.082 0.000 1.051 188 V CA 1.647 63.975 62.300 0.046 0.000 1.048 188 V CB -0.662 31.176 31.823 0.026 0.000 0.666 188 V HN 0.367 nan 8.190 nan 0.000 0.456 189 K N -0.024 120.446 120.400 0.118 0.000 2.026 189 K HA -0.241 4.080 4.320 0.003 0.000 0.208 189 K C 2.252 179.013 176.600 0.269 0.000 1.048 189 K CA 1.826 58.254 56.287 0.235 0.000 0.929 189 K CB -0.176 32.465 32.500 0.235 0.000 0.713 189 K HN 0.525 nan 8.250 nan 0.000 0.439 190 E N 0.563 120.861 120.200 0.163 0.000 2.153 190 E HA -0.177 4.175 4.350 0.003 0.000 0.194 190 E C 1.736 178.357 176.600 0.036 0.000 0.988 190 E CA 0.922 57.380 56.400 0.095 0.000 0.811 190 E CB -0.010 29.730 29.700 0.067 0.000 0.746 190 E HN 0.324 nan 8.360 nan 0.000 0.466 191 A N 0.440 123.290 122.820 0.049 0.000 2.125 191 A HA -0.078 4.244 4.320 0.003 0.000 0.219 191 A C 1.912 179.501 177.584 0.008 0.000 1.156 191 A CA 0.753 52.812 52.037 0.036 0.000 0.671 191 A CB -0.241 18.792 19.000 0.055 0.000 0.794 191 A HN 0.303 nan 8.150 nan 0.000 0.459 192 L N -0.284 120.938 121.223 -0.002 0.000 2.607 192 L HA 0.109 4.450 4.340 0.003 0.000 0.228 192 L C 0.036 176.789 176.870 -0.196 0.000 1.123 192 L CA -0.368 54.436 54.840 -0.060 0.000 0.890 192 L CB 0.287 42.317 42.059 -0.049 0.000 1.103 192 L HN 0.026 nan 8.230 nan 0.000 0.468 193 V N 1.062 120.802 119.914 -0.291 0.000 2.540 193 V HA -0.055 4.066 4.120 0.003 0.000 0.297 193 V C 1.428 177.414 176.094 -0.179 0.000 1.024 193 V CA 1.223 63.270 62.300 -0.421 0.000 1.105 193 V CB 0.821 32.434 31.823 -0.351 0.000 0.938 193 V HN 0.493 nan 8.190 nan 0.000 0.482 194 T N 0.725 115.200 114.554 -0.131 0.000 2.975 194 T HA 0.337 4.689 4.350 0.003 0.000 0.261 194 T C 0.273 174.988 174.700 0.024 0.000 0.984 194 T CA -0.206 61.888 62.100 -0.010 0.000 0.911 194 T CB 0.393 69.308 68.868 0.078 0.000 1.127 194 T HN 0.620 nan 8.240 nan 0.000 0.514 195 E N 0.412 120.621 120.200 0.015 0.000 2.308 195 E HA 0.682 5.033 4.350 0.003 0.000 0.275 195 E C -1.712 174.926 176.600 0.063 0.000 0.890 195 E CA -1.084 55.358 56.400 0.070 0.000 0.754 195 E CB 2.483 32.279 29.700 0.159 0.000 1.207 195 E HN 0.346 nan 8.360 nan 0.000 0.426 196 A N 1.579 124.443 122.820 0.073 0.000 2.408 196 A HA 0.854 5.175 4.320 0.003 0.000 0.295 196 A C -1.336 176.301 177.584 0.089 0.000 1.040 196 A CA -0.297 51.783 52.037 0.072 0.000 0.707 196 A CB 1.575 20.593 19.000 0.030 0.000 1.235 196 A HN 0.600 nan 8.150 nan 0.000 0.418 197 A N 2.929 125.822 122.820 0.122 0.000 2.566 197 A HA 0.893 5.215 4.320 0.003 0.000 0.292 197 A C -2.331 175.316 177.584 0.104 0.000 1.112 197 A CA -1.427 50.671 52.037 0.102 0.000 0.707 197 A CB 0.426 19.490 19.000 0.107 0.000 1.302 197 A HN 0.428 nan 8.150 nan 0.000 0.409 198 P HA -0.137 nan 4.420 nan 0.000 0.216 198 P C 0.372 177.727 177.300 0.091 0.000 1.154 198 P CA 1.660 64.803 63.100 0.072 0.000 0.865 198 P CB 0.292 32.025 31.700 0.055 0.000 0.789 199 E N -3.311 116.960 120.200 0.118 0.000 2.869 199 E HA 0.206 4.558 4.350 0.003 0.000 0.207 199 E C -0.839 175.891 176.600 0.217 0.000 0.986 199 E CA -0.264 56.217 56.400 0.135 0.000 1.131 199 E CB 0.238 30.006 29.700 0.113 0.000 1.098 199 E HN 0.222 nan 8.360 nan 0.000 0.459 200 Y N 0.714 121.050 120.300 0.059 0.000 2.323 200 Y HA 0.393 4.944 4.550 0.002 0.000 0.322 200 Y C -2.013 173.927 175.900 0.067 0.000 1.133 200 Y CA -1.137 57.002 58.100 0.065 0.000 1.093 200 Y CB 1.205 39.691 38.460 0.044 0.000 1.203 200 Y HN 0.036 nan 8.280 nan 0.000 0.427 201 L N 6.636 127.794 121.223 -0.108 0.000 2.436 201 L HA 0.849 5.191 4.340 0.003 0.000 0.268 201 L C -1.859 174.959 176.870 -0.086 0.000 0.974 201 L CA -0.707 54.125 54.840 -0.014 0.000 0.826 201 L CB 2.093 44.202 42.059 0.084 0.000 1.291 201 L HN 0.391 nan 8.230 nan 0.000 0.406 202 V N 4.129 123.998 119.914 -0.075 0.000 2.540 202 V HA 0.522 4.643 4.120 0.003 0.000 0.302 202 V C -0.620 175.323 176.094 -0.252 0.000 1.035 202 V CA -0.617 61.625 62.300 -0.097 0.000 0.873 202 V CB 1.651 33.488 31.823 0.024 0.000 0.992 202 V HN 0.674 nan 8.190 nan 0.000 0.428 203 H N 3.071 121.827 119.070 -0.522 0.000 2.481 203 H HA 0.718 5.275 4.556 0.003 0.000 0.333 203 H C -0.204 174.753 175.328 -0.620 0.000 1.066 203 H CA -0.204 55.425 56.048 -0.698 0.000 1.209 203 H CB 2.174 31.084 29.762 -1.421 0.000 1.445 203 H HN 0.798 nan 8.280 nan 0.000 0.488 204 S N 2.900 118.453 115.700 -0.244 0.000 2.615 204 S HA 0.596 5.068 4.470 0.003 0.000 0.269 204 S C -1.229 173.379 174.600 0.012 0.000 1.161 204 S CA -1.084 57.018 58.200 -0.163 0.000 0.817 204 S CB 3.331 66.543 63.200 0.020 0.000 1.131 204 S HN 0.520 nan 8.310 nan 0.000 0.467 205 K N 0.983 121.438 120.400 0.092 0.000 2.550 205 K HA 0.591 4.913 4.320 0.003 0.000 0.252 205 K C -0.614 176.211 176.600 0.375 0.000 0.943 205 K CA -0.024 56.369 56.287 0.176 0.000 0.806 205 K CB 1.914 34.439 32.500 0.042 0.000 1.289 205 K HN 1.037 nan 8.250 nan 0.000 0.435 206 T N -0.234 114.542 114.554 0.371 0.000 2.881 206 T HA 0.874 5.225 4.350 0.003 0.000 0.278 206 T C 0.294 175.186 174.700 0.320 0.000 0.982 206 T CA -0.546 61.797 62.100 0.404 0.000 0.989 206 T CB 1.601 70.613 68.868 0.240 0.000 1.058 206 T HN 0.617 nan 8.240 nan 0.000 0.529 207 G N -0.045 109.008 108.800 0.422 0.000 2.718 207 G HA2 0.593 4.554 3.960 0.003 0.000 0.295 207 G HA3 0.593 4.554 3.960 0.003 0.000 0.295 207 G C -2.147 173.093 174.900 0.568 0.000 1.421 207 G CA -0.787 44.579 45.100 0.443 0.000 0.902 207 G HN 0.780 nan 8.290 nan 0.000 0.501 208 F N 1.653 121.775 119.950 0.287 0.000 2.651 208 F HA 0.468 4.996 4.527 0.003 0.000 0.329 208 F C 0.757 176.675 175.800 0.197 0.000 1.186 208 F CA -0.967 57.165 58.000 0.220 0.000 1.046 208 F CB 1.815 40.908 39.000 0.156 0.000 1.296 208 F HN 0.559 nan 8.300 nan 0.000 0.497 209 S N 3.064 118.749 115.700 -0.024 0.000 2.528 209 S HA 0.612 5.083 4.470 0.003 0.000 0.219 209 S C 0.769 175.120 174.600 -0.414 0.000 0.985 209 S CA 0.362 58.485 58.200 -0.129 0.000 0.914 209 S CB -0.368 62.852 63.200 0.032 0.000 0.776 209 S HN 2.027 nan 8.310 nan 0.000 0.526 210 G N 0.020 108.233 108.800 -0.979 0.000 2.375 210 G HA2 0.138 4.100 3.960 0.003 0.000 0.663 210 G HA3 0.138 4.100 3.960 0.003 0.000 0.663 210 G C -1.086 173.612 174.900 -0.337 0.000 1.391 210 G CA -0.649 43.922 45.100 -0.882 0.000 0.949 210 G HN 0.560 nan 8.290 nan 0.000 0.646 211 V N 1.736 121.636 119.914 -0.022 0.000 2.470 211 V HA 0.556 4.678 4.120 0.003 0.000 0.276 211 V C 1.502 177.637 176.094 0.067 0.000 1.040 211 V CA 1.049 63.452 62.300 0.171 0.000 1.008 211 V CB 0.544 32.485 31.823 0.196 0.000 0.990 211 V HN 1.389 nan 8.190 nan 0.000 0.477 212 G N 4.108 112.952 108.800 0.074 0.000 2.606 212 G HA2 0.672 4.634 3.960 0.003 0.000 0.262 212 G HA3 0.672 4.634 3.960 0.003 0.000 0.262 212 G C 0.052 174.980 174.900 0.046 0.000 1.394 212 G CA 0.112 45.239 45.100 0.045 0.000 1.044 212 G HN 0.743 nan 8.290 nan 0.000 0.553 213 T N -4.767 109.809 114.554 0.036 0.000 2.948 213 T HA 0.600 4.952 4.350 0.003 0.000 0.285 213 T C 1.458 176.177 174.700 0.033 0.000 1.019 213 T CA 0.735 62.854 62.100 0.032 0.000 1.013 213 T CB 1.118 70.001 68.868 0.024 0.000 1.117 213 T HN 0.732 nan 8.240 nan 0.000 0.533 214 E N 0.813 121.030 120.200 0.028 0.000 2.070 214 E HA -0.183 4.168 4.350 0.003 0.000 0.197 214 E C 2.298 178.913 176.600 0.026 0.000 1.004 214 E CA 2.351 58.767 56.400 0.027 0.000 0.805 214 E CB -1.435 28.278 29.700 0.022 0.000 0.744 214 E HN 0.908 nan 8.360 nan 0.000 0.451 215 S N -0.849 114.865 115.700 0.023 0.000 2.496 215 S HA 0.093 4.565 4.470 0.003 0.000 0.224 215 S C 0.655 175.271 174.600 0.026 0.000 0.996 215 S CA 0.568 58.781 58.200 0.022 0.000 0.927 215 S CB 0.048 63.259 63.200 0.018 0.000 0.774 215 S HN 0.481 nan 8.310 nan 0.000 0.524 216 N N 2.346 121.063 118.700 0.028 0.000 2.752 216 N HA 0.375 5.117 4.740 0.003 0.000 0.260 216 N C -3.128 172.405 175.510 0.038 0.000 1.562 216 N CA -1.134 51.936 53.050 0.032 0.000 0.788 216 N CB 2.006 40.508 38.487 0.025 0.000 1.192 216 N HN 0.297 nan 8.380 nan 0.000 0.503 217 P HA 0.218 nan 4.420 nan 0.000 0.276 217 P C 0.417 177.754 177.300 0.060 0.000 1.244 217 P CA -0.085 63.047 63.100 0.053 0.000 0.801 217 P CB 1.006 32.735 31.700 0.047 0.000 1.006 218 G N -0.221 108.622 108.800 0.071 0.000 2.543 218 G HA2 0.479 4.441 3.960 0.003 0.000 0.290 218 G HA3 0.479 4.441 3.960 0.003 0.000 0.290 218 G C -0.980 173.970 174.900 0.084 0.000 1.310 218 G CA -0.515 44.629 45.100 0.074 0.000 1.025 218 G HN 0.491 nan 8.290 nan 0.000 0.502 219 V N -0.895 119.079 119.914 0.100 0.000 2.735 219 V HA 0.810 4.932 4.120 0.003 0.000 0.310 219 V C -0.371 175.814 176.094 0.153 0.000 1.061 219 V CA -0.296 62.010 62.300 0.011 0.000 0.913 219 V CB 1.635 33.406 31.823 -0.086 0.000 1.005 219 V HN 1.321 nan 8.190 nan 0.000 0.428 220 A N 5.293 128.150 122.820 0.061 0.000 2.386 220 A HA 0.906 5.228 4.320 0.003 0.000 0.311 220 A C -1.719 175.959 177.584 0.156 0.000 1.068 220 A CA -0.571 51.612 52.037 0.243 0.000 0.743 220 A CB 1.179 20.306 19.000 0.211 0.000 1.258 220 A HN 0.896 nan 8.150 nan 0.000 0.429 221 W N 0.094 121.595 121.300 0.335 0.000 2.864 221 W HA 0.671 5.333 4.660 0.002 0.000 0.343 221 W C -1.082 175.764 176.519 0.546 0.000 1.109 221 W CA -0.025 57.569 57.345 0.414 0.000 1.192 221 W CB 1.863 31.519 29.460 0.326 0.000 1.426 221 W HN 0.707 nan 8.180 nan 0.000 0.529 222 W N 4.075 125.807 121.300 0.720 0.000 2.968 222 W HA 0.596 5.258 4.660 0.003 0.000 0.337 222 W C -1.594 175.299 176.519 0.624 0.000 1.060 222 W CA -1.565 56.107 57.345 0.545 0.000 1.240 222 W CB 0.984 30.686 29.460 0.403 0.000 1.370 222 W HN 0.303 nan 8.180 nan 0.000 0.459 223 V N 4.255 124.278 119.914 0.183 0.000 3.040 223 V HA 1.090 5.212 4.120 0.003 0.000 0.312 223 V C -0.134 175.461 176.094 -0.832 0.000 1.115 223 V CA -0.129 62.005 62.300 -0.275 0.000 0.998 223 V CB 1.332 33.131 31.823 -0.040 0.000 1.042 223 V HN 1.265 nan 8.190 nan 0.000 0.433 224 G N 1.635 109.640 108.800 -1.325 0.000 2.367 224 G HA2 0.483 4.444 3.960 0.003 0.000 0.272 224 G HA3 0.483 4.444 3.960 0.003 0.000 0.272 224 G C -1.862 172.615 174.900 -0.705 0.000 1.271 224 G CA -0.008 44.503 45.100 -0.981 0.000 0.893 224 G HN 2.266 nan 8.290 nan 0.000 0.485 225 W N -0.920 120.173 121.300 -0.344 0.000 3.167 225 W HA 0.772 5.434 4.660 0.003 0.000 0.324 225 W C -1.456 175.033 176.519 -0.049 0.000 1.230 225 W CA -1.449 55.760 57.345 -0.227 0.000 1.184 225 W CB 1.299 30.440 29.460 -0.531 0.000 1.414 225 W HN 0.549 nan 8.180 nan 0.000 0.551 226 V N 2.293 122.310 119.914 0.172 0.000 2.487 226 V HA 0.345 4.467 4.120 0.003 0.000 0.298 226 V C -0.526 175.562 176.094 -0.010 0.000 1.028 226 V CA -0.948 61.357 62.300 0.007 0.000 0.860 226 V CB 1.478 33.273 31.823 -0.047 0.000 0.991 226 V HN 0.626 nan 8.190 nan 0.000 0.427 227 E N 3.953 124.117 120.200 -0.060 0.000 2.081 227 E HA 0.374 4.725 4.350 0.003 0.000 0.276 227 E C -0.561 175.963 176.600 -0.127 0.000 0.950 227 E CA -0.458 55.923 56.400 -0.031 0.000 0.776 227 E CB 1.688 31.450 29.700 0.103 0.000 1.094 227 E HN 0.473 nan 8.360 nan 0.000 0.402 228 K N 4.384 124.775 120.400 -0.016 0.000 2.394 228 K HA 0.148 4.470 4.320 0.003 0.000 0.260 228 K C -0.267 176.405 176.600 0.121 0.000 0.967 228 K CA -0.096 56.242 56.287 0.086 0.000 0.855 228 K CB 0.759 33.393 32.500 0.222 0.000 1.101 228 K HN 0.592 nan 8.250 nan 0.000 0.433 229 E N 0.278 120.551 120.200 0.122 0.000 3.213 229 E HA -0.340 4.012 4.350 0.003 0.000 0.374 229 E C 0.180 176.818 176.600 0.063 0.000 1.500 229 E CA 2.335 58.791 56.400 0.093 0.000 1.497 229 E CB -1.050 28.706 29.700 0.094 0.000 1.692 229 E HN 0.804 nan 8.360 nan 0.000 0.494 230 T N -1.053 113.529 114.554 0.047 0.000 3.145 230 T HA 0.354 4.706 4.350 0.003 0.000 0.255 230 T C 0.038 174.732 174.700 -0.010 0.000 1.039 230 T CA 0.320 62.435 62.100 0.025 0.000 0.928 230 T CB 0.409 69.290 68.868 0.021 0.000 1.029 230 T HN 0.223 nan 8.240 nan 0.000 0.554 231 E N 0.799 120.985 120.200 -0.023 0.000 2.227 231 E HA 0.637 4.989 4.350 0.003 0.000 0.268 231 E C -1.294 175.172 176.600 -0.223 0.000 0.990 231 E CA -1.002 55.314 56.400 -0.141 0.000 0.856 231 E CB 1.967 31.577 29.700 -0.150 0.000 1.159 231 E HN 0.110 nan 8.360 nan 0.000 0.401 232 V N 3.894 123.535 119.914 -0.453 0.000 2.709 232 V HA 0.555 4.676 4.120 0.003 0.000 0.308 232 V C -1.814 173.796 176.094 -0.808 0.000 1.062 232 V CA -0.510 61.447 62.300 -0.571 0.000 0.901 232 V CB 1.100 32.460 31.823 -0.772 0.000 1.003 232 V HN 0.674 nan 8.190 nan 0.000 0.425 233 Y N 5.634 125.680 120.300 -0.425 0.000 2.361 233 Y HA 0.641 5.193 4.550 0.002 0.000 0.337 233 Y C -0.424 175.284 175.900 -0.319 0.000 0.965 233 Y CA -0.628 57.324 58.100 -0.248 0.000 1.091 233 Y CB 1.865 40.303 38.460 -0.037 0.000 1.182 233 Y HN 0.572 nan 8.280 nan 0.000 0.450 234 F N 4.612 124.650 119.950 0.147 0.000 2.399 234 F HA 0.609 5.138 4.527 0.003 0.000 0.334 234 F C -0.296 175.606 175.800 0.171 0.000 1.097 234 F CA -0.995 57.065 58.000 0.100 0.000 1.076 234 F CB 0.966 39.940 39.000 -0.043 0.000 1.162 234 F HN 0.342 nan 8.300 nan 0.000 0.495 235 F N 0.584 120.648 119.950 0.190 0.000 2.613 235 F HA 0.933 5.461 4.527 0.002 0.000 0.310 235 F C -1.406 174.475 175.800 0.136 0.000 1.085 235 F CA -1.624 56.407 58.000 0.051 0.000 0.945 235 F CB 1.453 40.491 39.000 0.064 0.000 1.298 235 F HN 0.593 nan 8.300 nan 0.000 0.455 236 A N 2.743 125.761 122.820 0.331 0.000 2.437 236 A HA 0.724 5.046 4.320 0.003 0.000 0.293 236 A C -2.398 175.617 177.584 0.718 0.000 1.038 236 A CA -0.479 51.834 52.037 0.460 0.000 0.708 236 A CB 1.002 20.212 19.000 0.350 0.000 1.251 236 A HN 1.049 nan 8.150 nan 0.000 0.409 237 F N 3.310 123.692 119.950 0.721 0.000 2.540 237 F HA 0.727 5.256 4.527 0.003 0.000 0.317 237 F C -0.500 175.513 175.800 0.355 0.000 1.104 237 F CA -0.526 57.856 58.000 0.637 0.000 0.913 237 F CB 1.952 41.349 39.000 0.661 0.000 1.170 237 F HN 0.771 nan 8.300 nan 0.000 0.450 238 N N 5.353 123.637 118.700 -0.692 0.000 2.416 238 N HA 0.717 5.459 4.740 0.003 0.000 0.276 238 N C -1.582 173.312 175.510 -1.026 0.000 1.261 238 N CA -0.874 51.620 53.050 -0.926 0.000 0.790 238 N CB 2.047 39.616 38.487 -1.531 0.000 1.554 238 N HN 0.786 nan 8.380 nan 0.000 0.481 239 M N -1.529 117.690 119.600 -0.634 0.000 2.578 239 M HA 0.597 5.078 4.480 0.003 0.000 0.276 239 M C -1.937 174.214 176.300 -0.248 0.000 1.245 239 M CA -0.872 54.214 55.300 -0.356 0.000 0.871 239 M CB 2.049 34.628 32.600 -0.034 0.000 1.722 239 M HN 0.179 nan 8.290 nan 0.000 0.473 240 D N 2.236 122.545 120.400 -0.152 0.000 2.304 240 D HA 0.543 5.184 4.640 0.003 0.000 0.250 240 D C -1.129 175.179 176.300 0.014 0.000 1.107 240 D CA 0.163 54.122 54.000 -0.068 0.000 0.885 240 D CB 1.945 42.725 40.800 -0.033 0.000 1.192 240 D HN 0.685 nan 8.370 nan 0.000 0.436 241 I N 1.328 121.935 120.570 0.062 0.000 2.447 241 I HA 0.196 4.367 4.170 0.003 0.000 0.287 241 I C -0.827 175.357 176.117 0.111 0.000 1.023 241 I CA -0.526 60.837 61.300 0.106 0.000 1.083 241 I CB 1.239 39.350 38.000 0.185 0.000 1.245 241 I HN 0.197 nan 8.210 nan 0.000 0.434 242 D N 4.042 124.491 120.400 0.081 0.000 2.582 242 D HA 0.192 4.834 4.640 0.003 0.000 0.246 242 D C -0.508 175.828 176.300 0.061 0.000 1.334 242 D CA -0.237 53.805 54.000 0.070 0.000 0.805 242 D CB -0.101 40.728 40.800 0.049 0.000 1.087 242 D HN 0.468 nan 8.370 nan 0.000 0.499 243 N N -0.189 118.549 118.700 0.063 0.000 2.542 243 N HA 0.073 4.814 4.740 0.003 0.000 0.288 243 N C 0.655 176.187 175.510 0.037 0.000 1.115 243 N CA -0.108 52.967 53.050 0.042 0.000 0.924 243 N CB 1.587 40.087 38.487 0.022 0.000 1.526 243 N HN -0.076 nan 8.380 nan 0.000 0.515 244 E N 1.657 121.884 120.200 0.045 0.000 2.160 244 E HA -0.207 4.145 4.350 0.003 0.000 0.195 244 E C 1.471 178.048 176.600 -0.038 0.000 0.991 244 E CA 2.073 58.491 56.400 0.030 0.000 0.810 244 E CB -0.649 29.080 29.700 0.049 0.000 0.742 244 E HN 0.664 nan 8.360 nan 0.000 0.466 245 S N -0.094 115.587 115.700 -0.032 0.000 2.515 245 S HA 0.016 4.487 4.470 0.003 0.000 0.231 245 S C 1.766 176.322 174.600 -0.072 0.000 0.987 245 S CA 0.734 58.902 58.200 -0.053 0.000 0.936 245 S CB -0.248 62.929 63.200 -0.038 0.000 0.766 245 S HN 0.419 nan 8.310 nan 0.000 0.528 246 K N 0.372 120.732 120.400 -0.066 0.000 2.393 246 K HA 0.247 4.569 4.320 0.003 0.000 0.193 246 K C 1.555 178.087 176.600 -0.113 0.000 1.026 246 K CA -0.030 56.215 56.287 -0.070 0.000 1.064 246 K CB -0.264 32.219 32.500 -0.027 0.000 0.833 246 K HN 0.322 nan 8.250 nan 0.000 0.521 247 L N 2.564 123.682 121.223 -0.174 0.000 2.043 247 L HA -0.128 4.213 4.340 0.003 0.000 0.212 247 L C -1.165 175.559 176.870 -0.243 0.000 1.075 247 L CA 1.971 56.646 54.840 -0.275 0.000 0.752 247 L CB -1.111 40.681 42.059 -0.445 0.000 0.891 247 L HN 0.029 nan 8.230 nan 0.000 0.432 248 P HA -0.123 nan 4.420 nan 0.000 0.225 248 P C 1.929 179.059 177.300 -0.283 0.000 1.148 248 P CA 1.088 64.038 63.100 -0.251 0.000 0.779 248 P CB -0.081 31.494 31.700 -0.209 0.000 0.780 249 L N -0.161 120.922 121.223 -0.233 0.000 2.265 249 L HA -0.125 4.216 4.340 0.003 0.000 0.215 249 L C 2.632 179.258 176.870 -0.407 0.000 1.117 249 L CA 1.058 55.739 54.840 -0.266 0.000 0.782 249 L CB -0.743 41.225 42.059 -0.151 0.000 0.914 249 L HN 0.073 nan 8.230 nan 0.000 0.441 250 R N 0.390 120.698 120.500 -0.321 0.000 2.193 250 R HA -0.154 4.188 4.340 0.003 0.000 0.229 250 R C 1.720 177.639 176.300 -0.635 0.000 1.110 250 R CA 1.209 57.074 56.100 -0.391 0.000 0.988 250 R CB -0.190 30.112 30.300 0.003 0.000 0.871 250 R HN 0.336 nan 8.270 nan 0.000 0.458 251 K N 0.490 120.493 120.400 -0.662 0.000 2.329 251 K HA 0.057 4.379 4.320 0.003 0.000 0.198 251 K C 2.202 178.439 176.600 -0.606 0.000 1.085 251 K CA 0.828 56.595 56.287 -0.867 0.000 0.961 251 K CB 0.483 32.360 32.500 -1.040 0.000 0.971 251 K HN 0.245 nan 8.250 nan 0.000 0.502 252 S N 1.171 116.566 115.700 -0.508 0.000 2.387 252 S HA -0.050 4.421 4.470 0.003 0.000 0.226 252 S C 2.040 176.364 174.600 -0.460 0.000 1.026 252 S CA 0.617 58.573 58.200 -0.408 0.000 0.972 252 S CB -0.396 62.613 63.200 -0.318 0.000 0.814 252 S HN 0.130 nan 8.310 nan 0.000 0.477 253 I N 2.550 122.765 120.570 -0.592 0.000 2.163 253 I HA -0.046 4.125 4.170 0.003 0.000 0.240 253 I C -0.743 174.907 176.117 -0.778 0.000 1.081 253 I CA 0.989 61.883 61.300 -0.677 0.000 1.353 253 I CB -1.286 36.243 38.000 -0.785 0.000 1.054 253 I HN 0.252 nan 8.210 nan 0.000 0.407 254 P HA -0.136 nan 4.420 nan 0.000 0.216 254 P C 1.646 178.515 177.300 -0.718 0.000 1.150 254 P CA 1.619 64.030 63.100 -1.148 0.000 0.837 254 P CB -0.181 31.055 31.700 -0.773 0.000 0.786 255 T N -0.178 114.115 114.554 -0.435 0.000 2.746 255 T HA -0.138 4.214 4.350 0.003 0.000 0.267 255 T C 1.662 176.177 174.700 -0.307 0.000 1.039 255 T CA 1.361 63.289 62.100 -0.287 0.000 1.142 255 T CB -0.495 68.241 68.868 -0.219 0.000 0.866 255 T HN 0.253 nan 8.240 nan 0.000 0.444 256 K N 0.518 120.712 120.400 -0.344 0.000 2.057 256 K HA 0.034 4.356 4.320 0.003 0.000 0.207 256 K C 2.240 178.648 176.600 -0.319 0.000 1.049 256 K CA 1.073 57.187 56.287 -0.289 0.000 0.931 256 K CB -0.325 32.012 32.500 -0.272 0.000 0.714 256 K HN 0.350 nan 8.250 nan 0.000 0.440 257 I N 0.965 121.254 120.570 -0.468 0.000 2.252 257 I HA -0.271 3.900 4.170 0.003 0.000 0.245 257 I C 2.473 178.351 176.117 -0.398 0.000 1.102 257 I CA 1.271 62.235 61.300 -0.560 0.000 1.385 257 I CB -0.171 37.300 38.000 -0.882 0.000 1.064 257 I HN 0.165 nan 8.210 nan 0.000 0.414 258 M N -0.099 119.295 119.600 -0.344 0.000 2.229 258 M HA -0.194 4.287 4.480 0.003 0.000 0.264 258 M C 2.129 178.323 176.300 -0.176 0.000 1.063 258 M CA 1.660 56.827 55.300 -0.222 0.000 1.114 258 M CB -0.387 32.083 32.600 -0.218 0.000 1.387 258 M HN 0.205 nan 8.290 nan 0.000 0.420 259 E N 0.182 120.276 120.200 -0.175 0.000 2.051 259 E HA -0.180 4.172 4.350 0.003 0.000 0.192 259 E C 2.056 178.602 176.600 -0.091 0.000 0.991 259 E CA 1.816 58.140 56.400 -0.127 0.000 0.799 259 E CB -0.204 29.417 29.700 -0.131 0.000 0.748 259 E HN 0.545 nan 8.360 nan 0.000 0.449 260 S N 0.946 116.588 115.700 -0.096 0.000 2.442 260 S HA -0.117 4.354 4.470 0.003 0.000 0.236 260 S C 1.616 176.227 174.600 0.018 0.000 1.007 260 S CA 0.804 58.986 58.200 -0.031 0.000 0.965 260 S CB -0.010 63.179 63.200 -0.017 0.000 0.773 260 S HN 0.118 nan 8.310 nan 0.000 0.504 261 E N 0.806 121.003 120.200 -0.006 0.000 2.489 261 E HA 0.195 4.547 4.350 0.003 0.000 0.193 261 E C 1.400 177.999 176.600 -0.002 0.000 1.057 261 E CA 0.549 56.972 56.400 0.039 0.000 0.866 261 E CB -0.054 29.669 29.700 0.038 0.000 0.916 261 E HN 0.740 nan 8.360 nan 0.000 0.500 262 G N 1.460 110.243 108.800 -0.028 0.000 2.159 262 G HA2 -0.303 3.659 3.960 0.003 0.000 0.256 262 G HA3 -0.303 3.659 3.960 0.003 0.000 0.256 262 G C 1.032 175.908 174.900 -0.041 0.000 0.977 262 G CA 0.509 45.597 45.100 -0.020 0.000 0.652 262 G HN 0.354 nan 8.290 nan 0.000 0.531 263 I N 0.103 120.607 120.570 -0.110 0.000 2.333 263 I HA 0.020 4.191 4.170 0.003 0.000 0.246 263 I C 2.728 178.857 176.117 0.021 0.000 1.106 263 I CA 0.993 62.215 61.300 -0.131 0.000 1.411 263 I CB -0.249 37.541 38.000 -0.351 0.000 1.082 263 I HN 0.271 nan 8.210 nan 0.000 0.420 264 I N 0.500 121.047 120.570 -0.039 0.000 2.277 264 I HA -0.057 4.115 4.170 0.003 0.000 0.243 264 I C 1.804 177.837 176.117 -0.141 0.000 1.094 264 I CA 0.600 61.849 61.300 -0.086 0.000 1.393 264 I CB -0.908 37.028 38.000 -0.107 0.000 1.078 264 I HN 0.183 nan 8.210 nan 0.000 0.417 265 G N 0.000 108.746 108.800 -0.091 0.000 5.446 265 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 265 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 265 G CA 0.000 45.052 45.100 -0.079 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925