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 1wae_1_A DATA FIRST_RESID 2 DATA SEQUENCE DADKLPHTKV TLVAPPQVHP HEQATKSGPK VVEFTMTIEE KKMVIDDKGT DATA SEQUENCE TLQAMTFNGS MPGPTLVVHE GDYVQLTLVN PATNAMPHNV DFHGATGALG DATA SEQUENCE GAKLTNVNPG EQATLRFKAD RSGTFVYVCA PEGMVPWHVV SGMSGTLMVL DATA SEQUENCE PRDGLKDPQG KPLHYDRAYT IGEFDLYIPK GPDGKYKDYA TLAESYGDTV DATA SEQUENCE QVMRTLTPSH IVFNGKVGAL TGANALTAKV GETVLLIHSQ ANRDTRPHLI DATA SEQUENCE GGHGDWVWET GKFANPPQRD LETWFIRGGS AGAALYTFKQ PGVYAYLNHN DATA SEQUENCE LIEAFELGAA GHIKVEGKWN DDLMKQIKAP APIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.236 176.300 -0.107 0.000 2.045 2 D CA 0.000 53.976 54.000 -0.040 0.000 0.868 2 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 3 A N 1.821 124.497 122.820 -0.239 0.000 2.251 3 A HA 0.090 3.982 4.320 -0.714 0.000 0.209 3 A C 1.137 178.526 177.584 -0.325 0.000 1.187 3 A CA 0.735 52.440 52.037 -0.553 0.000 0.823 3 A CB -0.001 18.230 19.000 -1.281 0.000 0.846 3 A HN 0.496 nan 8.150 nan 0.000 0.486 4 D N 0.616 120.914 120.400 -0.170 0.000 2.120 4 D HA 0.119 4.331 4.640 -0.714 0.000 0.202 4 D C 1.281 177.553 176.300 -0.047 0.000 0.972 4 D CA 1.706 55.654 54.000 -0.086 0.000 0.837 4 D CB -0.212 40.546 40.800 -0.070 0.000 0.989 4 D HN 0.473 nan 8.370 nan 0.000 0.469 5 K N 0.663 121.029 120.400 -0.056 0.000 2.118 5 K HA 0.697 4.589 4.320 -0.714 0.000 0.267 5 K C 0.038 176.621 176.600 -0.029 0.000 0.991 5 K CA -0.347 55.914 56.287 -0.042 0.000 0.916 5 K CB 0.545 33.022 32.500 -0.038 0.000 1.041 5 K HN 0.238 nan 8.250 nan 0.000 0.455 6 L N 0.562 121.785 121.223 0.001 0.000 5.529 6 L HA 0.040 3.952 4.340 -0.714 0.000 0.231 6 L C -2.827 174.093 176.870 0.083 0.000 1.099 6 L CA -1.358 53.498 54.840 0.026 0.000 0.732 6 L CB 0.920 42.988 42.059 0.015 0.000 1.399 6 L HN 0.568 nan 8.230 nan 0.000 0.190 7 P HA 0.139 nan 4.420 nan 0.000 0.267 7 P C -0.976 176.439 177.300 0.193 0.000 1.200 7 P CA 0.296 63.441 63.100 0.074 0.000 0.772 7 P CB 0.330 32.047 31.700 0.028 0.000 0.855 8 H N -0.519 118.514 119.070 -0.062 0.000 2.533 8 H HA 0.559 4.687 4.556 -0.713 0.000 0.343 8 H C -0.132 175.148 175.328 -0.080 0.000 1.160 8 H CA -0.624 55.380 56.048 -0.074 0.000 1.218 8 H CB 1.935 31.650 29.762 -0.079 0.000 1.566 8 H HN 0.294 nan 8.280 nan 0.000 0.522 9 T N 1.236 115.783 114.554 -0.012 0.000 2.900 9 T HA 0.308 4.230 4.350 -0.714 0.000 0.303 9 T C -1.280 173.328 174.700 -0.154 0.000 1.142 9 T CA -0.898 61.159 62.100 -0.071 0.000 1.007 9 T CB 1.263 70.083 68.868 -0.080 0.000 1.156 9 T HN 0.502 nan 8.240 nan 0.000 0.490 10 K N 2.462 122.768 120.400 -0.157 0.000 2.274 10 K HA 0.697 4.589 4.320 -0.714 0.000 0.262 10 K C -1.126 175.314 176.600 -0.268 0.000 0.961 10 K CA -0.735 55.423 56.287 -0.215 0.000 0.833 10 K CB 2.078 34.501 32.500 -0.127 0.000 1.102 10 K HN 0.320 nan 8.250 nan 0.000 0.436 11 V N 2.344 121.992 119.914 -0.443 0.000 2.483 11 V HA 0.289 3.981 4.120 -0.714 0.000 0.295 11 V C -0.110 175.822 176.094 -0.271 0.000 1.035 11 V CA -0.635 61.402 62.300 -0.438 0.000 0.896 11 V CB 1.944 33.319 31.823 -0.746 0.000 0.986 11 V HN 0.745 nan 8.190 nan 0.000 0.447 12 T N 6.228 120.677 114.554 -0.175 0.000 2.749 12 T HA 0.570 4.492 4.350 -0.714 0.000 0.287 12 T C -0.126 174.567 174.700 -0.012 0.000 0.970 12 T CA -0.195 61.870 62.100 -0.059 0.000 0.980 12 T CB 0.561 69.415 68.868 -0.023 0.000 0.924 12 T HN 0.327 nan 8.240 nan 0.000 0.456 13 L N 3.516 124.783 121.223 0.073 0.000 2.439 13 L HA 0.699 4.611 4.340 -0.714 0.000 0.261 13 L C 0.360 177.318 176.870 0.146 0.000 1.153 13 L CA -0.810 54.123 54.840 0.155 0.000 0.808 13 L CB 0.894 43.062 42.059 0.182 0.000 1.126 13 L HN 0.413 nan 8.230 nan 0.000 0.460 14 V N -0.687 119.335 119.914 0.180 0.000 2.914 14 V HA 0.841 4.533 4.120 -0.714 0.000 0.314 14 V C 0.019 176.188 176.094 0.125 0.000 1.084 14 V CA -1.006 61.378 62.300 0.140 0.000 0.963 14 V CB 1.620 33.530 31.823 0.146 0.000 1.025 14 V HN 0.833 nan 8.190 nan 0.000 0.432 15 A N 3.771 126.651 122.820 0.101 0.000 2.477 15 A HA 0.652 4.544 4.320 -0.714 0.000 0.246 15 A C -2.193 175.447 177.584 0.093 0.000 1.078 15 A CA -0.970 51.120 52.037 0.089 0.000 0.770 15 A CB -0.729 18.313 19.000 0.070 0.000 1.011 15 A HN 0.851 nan 8.150 nan 0.000 0.494 16 P HA 0.090 nan 4.420 nan 0.000 0.268 16 P C -1.870 175.481 177.300 0.084 0.000 1.208 16 P CA -0.727 62.424 63.100 0.084 0.000 0.777 16 P CB 0.134 31.875 31.700 0.068 0.000 0.875 17 P HA 0.018 nan 4.420 nan 0.000 0.257 17 P C -0.145 177.287 177.300 0.221 0.000 1.281 17 P CA 0.536 63.716 63.100 0.135 0.000 0.826 17 P CB 0.417 32.177 31.700 0.100 0.000 1.237 18 Q N 0.229 120.138 119.800 0.181 0.000 2.368 18 Q HA 0.312 4.223 4.340 -0.714 0.000 0.237 18 Q C 0.020 176.079 176.000 0.098 0.000 0.987 18 Q CA -0.291 55.598 55.803 0.144 0.000 0.896 18 Q CB 1.110 29.923 28.738 0.125 0.000 1.241 18 Q HN -0.070 nan 8.270 nan 0.000 0.485 19 V N 0.968 120.920 119.914 0.063 0.000 2.604 19 V HA 0.159 3.851 4.120 -0.714 0.000 0.305 19 V C -0.420 175.720 176.094 0.077 0.000 1.043 19 V CA -1.098 61.218 62.300 0.028 0.000 0.888 19 V CB 1.421 33.228 31.823 -0.027 0.000 0.995 19 V HN 0.896 nan 8.190 nan 0.000 0.429 20 H N 3.933 123.092 119.070 0.149 0.000 2.928 20 H HA 0.321 4.449 4.556 -0.713 0.000 0.338 20 H C -2.644 172.844 175.328 0.267 0.000 1.047 20 H CA -1.779 54.371 56.048 0.171 0.000 1.435 20 H CB -0.403 29.455 29.762 0.159 0.000 1.428 20 H HN 0.377 nan 8.280 nan 0.000 0.590 21 P HA 0.000 nan 4.420 nan 0.000 0.264 21 P C -0.435 177.098 177.300 0.389 0.000 1.173 21 P CA 0.970 64.216 63.100 0.242 0.000 0.761 21 P CB 0.257 32.045 31.700 0.147 0.000 0.794 22 H N -0.815 118.336 119.070 0.134 0.000 2.950 22 H HA 0.387 4.515 4.556 -0.714 0.000 0.307 22 H C -1.367 174.022 175.328 0.102 0.000 1.403 22 H CA -0.879 55.261 56.048 0.155 0.000 1.145 22 H CB 0.782 30.634 29.762 0.149 0.000 1.844 22 H HN 0.325 nan 8.280 nan 0.000 0.515 23 E N 0.796 121.104 120.200 0.181 0.000 2.231 23 E HA 0.193 4.115 4.350 -0.714 0.000 0.277 23 E C 0.180 176.923 176.600 0.238 0.000 0.999 23 E CA -0.537 55.921 56.400 0.097 0.000 0.827 23 E CB 2.776 32.534 29.700 0.097 0.000 1.101 23 E HN 0.495 nan 8.360 nan 0.000 0.393 24 Q N 1.114 120.939 119.800 0.042 0.000 1.714 24 Q HA 0.180 4.091 4.340 -0.714 0.000 0.383 24 Q C 0.310 176.392 176.000 0.137 0.000 0.936 24 Q CA 0.075 55.914 55.803 0.060 0.000 0.888 24 Q CB -0.126 28.504 28.738 -0.181 0.000 0.973 24 Q HN 0.603 nan 8.270 nan 0.000 0.420 25 A N 0.607 123.433 122.820 0.010 0.000 2.483 25 A HA 0.336 4.228 4.320 -0.714 0.000 0.238 25 A C -0.035 177.529 177.584 -0.033 0.000 1.070 25 A CA 0.571 52.608 52.037 -0.001 0.000 0.770 25 A CB 0.480 19.457 19.000 -0.038 0.000 1.008 25 A HN 0.314 nan 8.150 nan 0.000 0.497 26 T N 0.082 114.590 114.554 -0.077 0.000 2.932 26 T HA 0.373 4.294 4.350 -0.714 0.000 0.318 26 T C 0.477 175.110 174.700 -0.112 0.000 1.265 26 T CA -0.364 61.657 62.100 -0.132 0.000 1.036 26 T CB 1.430 70.125 68.868 -0.289 0.000 1.209 26 T HN 0.413 nan 8.240 nan 0.000 0.484 27 K N 1.314 121.659 120.400 -0.093 0.000 2.393 27 K HA 0.330 4.222 4.320 -0.714 0.000 0.193 27 K C 0.957 177.514 176.600 -0.071 0.000 1.026 27 K CA -0.013 56.232 56.287 -0.069 0.000 1.064 27 K CB 0.260 32.728 32.500 -0.053 0.000 0.833 27 K HN 0.700 nan 8.250 nan 0.000 0.521 28 S N 0.549 116.191 115.700 -0.096 0.000 2.585 28 S HA 0.476 4.518 4.470 -0.714 0.000 0.273 28 S C 0.825 175.381 174.600 -0.074 0.000 1.339 28 S CA -0.378 57.772 58.200 -0.082 0.000 1.028 28 S CB 1.259 64.401 63.200 -0.097 0.000 0.906 28 S HN 0.549 nan 8.310 nan 0.000 0.528 29 G N 1.069 109.843 108.800 -0.043 0.000 2.535 29 G HA2 0.556 4.088 3.960 -0.714 0.000 0.303 29 G HA3 0.556 4.088 3.960 -0.714 0.000 0.303 29 G C -2.860 172.034 174.900 -0.010 0.000 1.237 29 G CA -1.712 43.375 45.100 -0.022 0.000 0.986 29 G HN 0.422 nan 8.290 nan 0.000 0.494 30 P HA 0.181 nan 4.420 nan 0.000 0.267 30 P C -0.434 176.898 177.300 0.054 0.000 1.201 30 P CA 0.390 63.518 63.100 0.047 0.000 0.775 30 P CB 0.499 32.251 31.700 0.086 0.000 0.854 31 K N -0.025 120.414 120.400 0.065 0.000 2.522 31 K HA 0.517 4.409 4.320 -0.714 0.000 0.275 31 K C -1.453 175.159 176.600 0.021 0.000 1.006 31 K CA -1.052 55.257 56.287 0.036 0.000 0.890 31 K CB 1.800 34.302 32.500 0.004 0.000 1.475 31 K HN -0.034 nan 8.250 nan 0.000 0.441 32 V N 2.392 122.246 119.914 -0.099 0.000 2.333 32 V HA 0.181 3.873 4.120 -0.714 0.000 0.274 32 V C -0.523 175.394 176.094 -0.295 0.000 1.028 32 V CA -0.717 61.414 62.300 -0.282 0.000 0.851 32 V CB 1.188 32.551 31.823 -0.766 0.000 1.000 32 V HN 0.404 nan 8.190 nan 0.000 0.456 33 V N 5.371 125.158 119.914 -0.212 0.000 2.385 33 V HA 0.321 4.013 4.120 -0.714 0.000 0.269 33 V C 0.307 176.191 176.094 -0.350 0.000 1.043 33 V CA -0.600 61.540 62.300 -0.267 0.000 0.906 33 V CB 1.049 32.764 31.823 -0.179 0.000 0.995 33 V HN 0.853 nan 8.190 nan 0.000 0.467 34 E N 4.206 124.157 120.200 -0.414 0.000 2.227 34 E HA 0.623 4.545 4.350 -0.714 0.000 0.282 34 E C -1.284 175.017 176.600 -0.497 0.000 1.015 34 E CA -0.174 56.038 56.400 -0.315 0.000 0.823 34 E CB 1.441 31.033 29.700 -0.180 0.000 1.081 34 E HN 0.550 nan 8.360 nan 0.000 0.396 35 F N 0.238 120.137 119.950 -0.085 0.000 2.603 35 F HA 0.474 4.574 4.527 -0.712 0.000 0.317 35 F C 0.021 175.801 175.800 -0.034 0.000 1.066 35 F CA -0.681 57.280 58.000 -0.064 0.000 0.941 35 F CB 2.483 41.443 39.000 -0.067 0.000 1.291 35 F HN 0.176 nan 8.300 nan 0.000 0.472 36 T N 2.637 117.308 114.554 0.195 0.000 2.912 36 T HA 0.664 4.585 4.350 -0.714 0.000 0.299 36 T C -0.812 173.959 174.700 0.119 0.000 1.052 36 T CA -0.735 61.441 62.100 0.125 0.000 0.996 36 T CB 1.681 70.595 68.868 0.077 0.000 1.070 36 T HN 0.393 nan 8.240 nan 0.000 0.465 37 M N 1.974 121.638 119.600 0.108 0.000 2.446 37 M HA 0.448 4.499 4.480 -0.714 0.000 0.294 37 M C -0.965 175.408 176.300 0.122 0.000 1.158 37 M CA -0.708 54.664 55.300 0.120 0.000 0.899 37 M CB 2.778 35.455 32.600 0.127 0.000 1.687 37 M HN 0.504 nan 8.290 nan 0.000 0.455 38 T N 3.378 117.994 114.554 0.104 0.000 2.786 38 T HA 0.561 4.483 4.350 -0.714 0.000 0.283 38 T C -0.047 174.665 174.700 0.020 0.000 0.992 38 T CA -0.518 61.618 62.100 0.060 0.000 0.954 38 T CB 0.781 69.672 68.868 0.039 0.000 0.934 38 T HN 0.446 nan 8.240 nan 0.000 0.440 39 I N 2.953 123.494 120.570 -0.049 0.000 2.648 39 I HA 0.173 3.915 4.170 -0.714 0.000 0.284 39 I C 0.820 176.834 176.117 -0.171 0.000 1.153 39 I CA 0.268 61.443 61.300 -0.208 0.000 1.426 39 I CB 0.435 38.189 38.000 -0.410 0.000 1.381 39 I HN 0.558 nan 8.210 nan 0.000 0.571 40 E N 6.394 126.478 120.200 -0.194 0.000 2.265 40 E HA 0.287 4.209 4.350 -0.714 0.000 0.262 40 E C -1.206 175.295 176.600 -0.165 0.000 0.889 40 E CA -0.630 55.689 56.400 -0.135 0.000 0.789 40 E CB 1.183 30.834 29.700 -0.081 0.000 1.221 40 E HN 0.536 nan 8.360 nan 0.000 0.414 41 E N 4.060 124.179 120.200 -0.134 0.000 2.283 41 E HA 0.284 4.205 4.350 -0.714 0.000 0.278 41 E C -0.525 176.022 176.600 -0.088 0.000 1.027 41 E CA -0.243 56.081 56.400 -0.127 0.000 0.843 41 E CB 1.201 30.850 29.700 -0.084 0.000 1.062 41 E HN 0.364 nan 8.360 nan 0.000 0.401 42 K N 1.465 121.811 120.400 -0.091 0.000 2.587 42 K HA 0.357 4.249 4.320 -0.714 0.000 0.276 42 K C -1.391 175.175 176.600 -0.057 0.000 0.956 42 K CA -1.090 55.160 56.287 -0.062 0.000 0.857 42 K CB 1.464 33.926 32.500 -0.063 0.000 1.431 42 K HN 0.223 nan 8.250 nan 0.000 0.420 43 K N 2.651 123.033 120.400 -0.031 0.000 2.234 43 K HA 0.342 4.234 4.320 -0.714 0.000 0.282 43 K C -0.853 175.724 176.600 -0.039 0.000 1.039 43 K CA -0.096 56.179 56.287 -0.020 0.000 0.928 43 K CB 0.787 33.291 32.500 0.008 0.000 1.039 43 K HN 0.624 nan 8.250 nan 0.000 0.470 44 M N 3.306 122.873 119.600 -0.055 0.000 2.530 44 M HA 0.313 4.365 4.480 -0.714 0.000 0.307 44 M C -1.067 175.186 176.300 -0.078 0.000 1.161 44 M CA -1.297 53.960 55.300 -0.072 0.000 0.903 44 M CB 2.302 34.842 32.600 -0.100 0.000 1.711 44 M HN 0.192 nan 8.290 nan 0.000 0.451 45 V N 3.155 123.025 119.914 -0.074 0.000 2.461 45 V HA 0.167 3.859 4.120 -0.714 0.000 0.275 45 V C 0.547 176.574 176.094 -0.112 0.000 1.047 45 V CA -0.142 62.109 62.300 -0.082 0.000 0.955 45 V CB 0.886 32.676 31.823 -0.055 0.000 0.988 45 V HN 0.859 nan 8.190 nan 0.000 0.471 46 I N 0.725 121.197 120.570 -0.164 0.000 4.154 46 I HA 0.467 4.209 4.170 -0.714 0.000 0.334 46 I C 0.199 176.201 176.117 -0.193 0.000 1.371 46 I CA 0.021 61.197 61.300 -0.207 0.000 1.110 46 I CB 0.336 38.153 38.000 -0.305 0.000 1.085 46 I HN 0.646 nan 8.210 nan 0.000 0.398 47 D N -1.447 118.868 120.400 -0.141 0.000 2.664 47 D HA 0.209 4.421 4.640 -0.714 0.000 0.292 47 D C -0.040 176.245 176.300 -0.024 0.000 1.214 47 D CA -0.570 53.393 54.000 -0.062 0.000 0.932 47 D CB 0.325 41.124 40.800 -0.001 0.000 1.420 47 D HN -0.149 nan 8.370 nan 0.000 0.471 48 D N -0.787 119.616 120.400 0.004 0.000 2.317 48 D HA -0.061 4.151 4.640 -0.714 0.000 0.211 48 D C 1.328 177.640 176.300 0.020 0.000 0.966 48 D CA 0.878 54.883 54.000 0.009 0.000 0.876 48 D CB 0.257 41.064 40.800 0.012 0.000 0.927 48 D HN 0.598 nan 8.370 nan 0.000 0.519 49 K N -0.475 119.948 120.400 0.038 0.000 2.361 49 K HA 0.249 4.141 4.320 -0.714 0.000 0.196 49 K C 1.223 177.847 176.600 0.040 0.000 1.039 49 K CA 0.736 57.052 56.287 0.049 0.000 1.001 49 K CB 0.628 33.178 32.500 0.084 0.000 0.795 49 K HN 0.012 nan 8.250 nan 0.000 0.495 50 G N 1.014 109.825 108.800 0.018 0.000 2.164 50 G HA2 -0.182 3.350 3.960 -0.714 0.000 0.154 50 G HA3 -0.182 3.350 3.960 -0.714 0.000 0.154 50 G C -0.111 174.783 174.900 -0.010 0.000 1.014 50 G CA -0.225 44.875 45.100 0.001 0.000 0.683 50 G HN 0.244 nan 8.290 nan 0.000 0.500 51 T N 2.086 116.626 114.554 -0.023 0.000 2.940 51 T HA 0.479 4.400 4.350 -0.714 0.000 0.309 51 T C 0.889 175.521 174.700 -0.113 0.000 1.056 51 T CA 1.130 63.190 62.100 -0.066 0.000 1.137 51 T CB 1.203 69.954 68.868 -0.195 0.000 0.976 51 T HN 1.031 nan 8.240 nan 0.000 0.547 52 T N 0.624 115.132 114.554 -0.077 0.000 2.932 52 T HA 0.694 4.616 4.350 -0.714 0.000 0.289 52 T C -0.861 173.808 174.700 -0.053 0.000 1.039 52 T CA -1.093 60.968 62.100 -0.065 0.000 1.024 52 T CB 1.419 70.279 68.868 -0.013 0.000 1.090 52 T HN 0.366 nan 8.240 nan 0.000 0.496 53 L N 1.509 122.698 121.223 -0.056 0.000 2.362 53 L HA 0.471 4.383 4.340 -0.714 0.000 0.275 53 L C -0.323 176.549 176.870 0.002 0.000 0.998 53 L CA -0.487 54.337 54.840 -0.027 0.000 0.820 53 L CB 1.971 43.976 42.059 -0.090 0.000 1.270 53 L HN 0.649 nan 8.230 nan 0.000 0.415 54 Q N 4.355 124.190 119.800 0.058 0.000 2.381 54 Q HA 0.420 4.332 4.340 -0.714 0.000 0.243 54 Q C -0.333 175.643 176.000 -0.039 0.000 1.154 54 Q CA 0.048 55.875 55.803 0.040 0.000 0.899 54 Q CB 0.891 29.690 28.738 0.102 0.000 1.396 54 Q HN 0.775 nan 8.270 nan 0.000 0.485 55 A N 3.648 126.412 122.820 -0.094 0.000 2.269 55 A HA 0.826 4.718 4.320 -0.714 0.000 0.319 55 A C -0.177 177.275 177.584 -0.221 0.000 1.110 55 A CA -0.504 51.433 52.037 -0.166 0.000 0.847 55 A CB 0.944 19.846 19.000 -0.165 0.000 1.161 55 A HN 0.703 nan 8.150 nan 0.000 0.497 56 M N 1.471 120.903 119.600 -0.281 0.000 2.267 56 M HA 0.440 4.492 4.480 -0.714 0.000 0.289 56 M C -0.636 175.476 176.300 -0.314 0.000 1.043 56 M CA -0.340 54.763 55.300 -0.328 0.000 0.928 56 M CB 2.510 34.846 32.600 -0.439 0.000 1.613 56 M HN 0.860 nan 8.290 nan 0.000 0.450 57 T N -0.985 113.379 114.554 -0.316 0.000 2.903 57 T HA 0.719 4.641 4.350 -0.714 0.000 0.299 57 T C -0.973 173.555 174.700 -0.287 0.000 1.093 57 T CA -0.678 61.275 62.100 -0.245 0.000 1.002 57 T CB 1.358 70.142 68.868 -0.140 0.000 1.127 57 T HN 0.303 nan 8.240 nan 0.000 0.488 58 F N 2.285 122.203 119.950 -0.053 0.000 2.411 58 F HA 0.434 4.532 4.527 -0.715 0.000 0.355 58 F C 1.223 177.024 175.800 0.002 0.000 1.117 58 F CA -0.253 57.744 58.000 -0.005 0.000 1.139 58 F CB 0.493 39.558 39.000 0.108 0.000 1.120 58 F HN 0.753 nan 8.300 nan 0.000 0.493 59 N N 2.178 120.969 118.700 0.152 0.000 2.753 59 N HA -0.209 4.103 4.740 -0.714 0.000 0.251 59 N C 1.027 176.568 175.510 0.051 0.000 1.097 59 N CA 1.361 54.471 53.050 0.100 0.000 0.786 59 N CB -1.197 37.367 38.487 0.129 0.000 1.137 59 N HN 1.068 nan 8.380 nan 0.000 0.566 60 G N -2.463 106.343 108.800 0.011 0.000 2.176 60 G HA2 -0.271 3.261 3.960 -0.714 0.000 0.253 60 G HA3 -0.271 3.261 3.960 -0.714 0.000 0.253 60 G C 0.025 174.911 174.900 -0.023 0.000 0.979 60 G CA 1.030 46.120 45.100 -0.016 0.000 0.641 60 G HN 1.463 nan 8.290 nan 0.000 0.530 61 S N -0.749 114.950 115.700 -0.002 0.000 2.566 61 S HA 0.851 4.892 4.470 -0.714 0.000 0.298 61 S C -0.430 174.137 174.600 -0.055 0.000 1.083 61 S CA -0.814 57.375 58.200 -0.018 0.000 0.978 61 S CB 2.225 65.439 63.200 0.024 0.000 1.073 61 S HN 0.350 nan 8.310 nan 0.000 0.491 62 M N 3.113 122.635 119.600 -0.130 0.000 2.125 62 M HA 0.440 4.492 4.480 -0.714 0.000 0.321 62 M C -2.443 173.822 176.300 -0.059 0.000 0.983 62 M CA -2.016 53.122 55.300 -0.271 0.000 0.934 62 M CB 2.276 34.470 32.600 -0.676 0.000 1.542 62 M HN 0.570 nan 8.290 nan 0.000 0.424 63 P HA 0.240 nan 4.420 nan 0.000 0.289 63 P C 0.065 177.435 177.300 0.116 0.000 1.299 63 P CA -0.241 62.998 63.100 0.232 0.000 0.766 63 P CB 0.443 32.289 31.700 0.243 0.000 1.226 64 G N 0.120 109.002 108.800 0.136 0.000 2.699 64 G HA2 0.243 3.775 3.960 -0.714 0.000 0.246 64 G HA3 0.243 3.775 3.960 -0.714 0.000 0.246 64 G C -2.198 172.786 174.900 0.139 0.000 1.219 64 G CA -0.851 44.362 45.100 0.188 0.000 0.866 64 G HN 0.427 nan 8.290 nan 0.000 0.572 65 P HA 0.099 nan 4.420 nan 0.000 0.269 65 P C -0.036 177.355 177.300 0.152 0.000 1.209 65 P CA 0.079 63.265 63.100 0.143 0.000 0.776 65 P CB 0.609 32.396 31.700 0.144 0.000 0.876 66 T N 3.432 118.050 114.554 0.107 0.000 2.832 66 T HA 0.293 4.214 4.350 -0.714 0.000 0.296 66 T C 0.228 174.972 174.700 0.072 0.000 0.968 66 T CA 0.030 62.175 62.100 0.076 0.000 1.107 66 T CB -0.095 68.775 68.868 0.003 0.000 0.916 66 T HN 0.140 nan 8.240 nan 0.000 0.517 67 L N 4.532 125.764 121.223 0.015 0.000 2.289 67 L HA 0.501 4.413 4.340 -0.714 0.000 0.285 67 L C -0.269 176.607 176.870 0.009 0.000 1.049 67 L CA -0.283 54.502 54.840 -0.092 0.000 0.804 67 L CB 1.528 43.243 42.059 -0.574 0.000 1.195 67 L HN 0.370 nan 8.230 nan 0.000 0.428 68 V N 4.396 124.435 119.914 0.207 0.000 2.448 68 V HA 0.795 4.486 4.120 -0.714 0.000 0.295 68 V C -0.035 176.173 176.094 0.190 0.000 1.025 68 V CA -0.681 61.633 62.300 0.024 0.000 0.859 68 V CB 1.751 33.340 31.823 -0.390 0.000 0.988 68 V HN 0.581 nan 8.190 nan 0.000 0.431 69 V N 1.743 121.695 119.914 0.063 0.000 3.105 69 V HA 0.742 4.433 4.120 -0.714 0.000 0.311 69 V C -1.047 175.005 176.094 -0.071 0.000 1.287 69 V CA -0.926 61.432 62.300 0.096 0.000 1.066 69 V CB 2.226 34.106 31.823 0.095 0.000 1.105 69 V HN 0.818 nan 8.190 nan 0.000 0.462 70 H N -0.471 118.629 119.070 0.050 0.000 2.621 70 H HA 0.556 4.685 4.556 -0.712 0.000 0.360 70 H C -0.320 175.014 175.328 0.010 0.000 1.163 70 H CA -0.301 55.772 56.048 0.041 0.000 1.194 70 H CB 1.492 31.275 29.762 0.035 0.000 1.649 70 H HN 0.927 nan 8.280 nan 0.000 0.532 71 E N 0.931 121.205 120.200 0.123 0.000 2.558 71 E HA 0.091 4.013 4.350 -0.714 0.000 0.255 71 E C 0.609 177.223 176.600 0.024 0.000 0.968 71 E CA 1.160 57.594 56.400 0.057 0.000 0.939 71 E CB -0.043 29.699 29.700 0.070 0.000 0.921 71 E HN 0.937 nan 8.360 nan 0.000 0.477 72 G N 4.030 112.796 108.800 -0.057 0.000 2.232 72 G HA2 -0.216 3.316 3.960 -0.714 0.000 0.226 72 G HA3 -0.216 3.316 3.960 -0.714 0.000 0.226 72 G C 0.018 174.822 174.900 -0.160 0.000 0.996 72 G CA 0.094 45.133 45.100 -0.101 0.000 0.626 72 G HN 0.634 nan 8.290 nan 0.000 0.509 73 D N -0.199 120.138 120.400 -0.104 0.000 2.369 73 D HA 0.525 4.737 4.640 -0.714 0.000 0.241 73 D C -0.028 176.093 176.300 -0.298 0.000 1.271 73 D CA 0.412 54.364 54.000 -0.081 0.000 0.942 73 D CB 0.247 41.042 40.800 -0.010 0.000 1.129 73 D HN 0.236 nan 8.370 nan 0.000 0.476 74 Y N -0.738 119.454 120.300 -0.180 0.000 2.364 74 Y HA 0.369 4.492 4.550 -0.712 0.000 0.340 74 Y C 0.081 175.743 175.900 -0.396 0.000 0.975 74 Y CA -0.931 56.994 58.100 -0.291 0.000 1.089 74 Y CB 1.516 39.836 38.460 -0.234 0.000 1.192 74 Y HN -0.077 nan 8.280 nan 0.000 0.454 75 V N 3.669 123.227 119.914 -0.594 0.000 2.465 75 V HA 0.331 4.023 4.120 -0.714 0.000 0.279 75 V C -0.449 175.351 176.094 -0.490 0.000 1.045 75 V CA -0.638 61.274 62.300 -0.646 0.000 0.938 75 V CB 1.429 32.447 31.823 -1.341 0.000 0.986 75 V HN 0.764 nan 8.190 nan 0.000 0.467 76 Q N 4.165 123.836 119.800 -0.216 0.000 2.397 76 Q HA 0.561 4.473 4.340 -0.714 0.000 0.260 76 Q C -1.632 174.363 176.000 -0.009 0.000 1.002 76 Q CA -0.601 55.124 55.803 -0.130 0.000 0.716 76 Q CB 1.680 30.326 28.738 -0.154 0.000 1.258 76 Q HN 0.709 nan 8.270 nan 0.000 0.477 77 L N 2.934 124.169 121.223 0.021 0.000 2.307 77 L HA 0.619 4.531 4.340 -0.714 0.000 0.284 77 L C -0.957 175.969 176.870 0.093 0.000 1.023 77 L CA 0.177 55.074 54.840 0.095 0.000 0.810 77 L CB 2.199 44.332 42.059 0.122 0.000 1.231 77 L HN 0.500 nan 8.230 nan 0.000 0.423 78 T N 6.200 120.810 114.554 0.093 0.000 2.749 78 T HA 0.492 4.413 4.350 -0.714 0.000 0.287 78 T C -0.771 173.988 174.700 0.098 0.000 0.970 78 T CA -0.093 62.056 62.100 0.083 0.000 0.980 78 T CB 0.736 69.642 68.868 0.064 0.000 0.924 78 T HN 0.484 nan 8.240 nan 0.000 0.456 79 L N 5.933 127.219 121.223 0.106 0.000 2.305 79 L HA 0.670 4.582 4.340 -0.714 0.000 0.284 79 L C -0.973 175.956 176.870 0.099 0.000 1.013 79 L CA -0.444 54.469 54.840 0.123 0.000 0.819 79 L CB 1.146 43.298 42.059 0.155 0.000 1.227 79 L HN 0.393 nan 8.230 nan 0.000 0.417 80 V N 4.696 124.662 119.914 0.087 0.000 2.459 80 V HA 0.496 4.188 4.120 -0.714 0.000 0.295 80 V C -0.442 175.681 176.094 0.048 0.000 1.029 80 V CA -0.671 61.667 62.300 0.063 0.000 0.874 80 V CB 1.650 33.505 31.823 0.052 0.000 0.985 80 V HN 0.778 nan 8.190 nan 0.000 0.438 81 N N 6.173 124.904 118.700 0.051 0.000 2.706 81 N HA 0.448 4.760 4.740 -0.714 0.000 0.240 81 N C -2.890 172.646 175.510 0.044 0.000 1.039 81 N CA -2.014 51.066 53.050 0.050 0.000 0.888 81 N CB 1.801 40.349 38.487 0.102 0.000 1.128 81 N HN 0.272 nan 8.380 nan 0.000 0.512 82 P HA 0.088 nan 4.420 nan 0.000 0.269 82 P C 0.312 177.628 177.300 0.026 0.000 1.215 82 P CA -0.119 62.994 63.100 0.023 0.000 0.780 82 P CB 0.688 32.395 31.700 0.013 0.000 0.898 83 A N 2.122 124.956 122.820 0.023 0.000 2.076 83 A HA -0.172 3.720 4.320 -0.714 0.000 0.220 83 A C 1.753 179.349 177.584 0.020 0.000 1.160 83 A CA 2.266 54.316 52.037 0.022 0.000 0.653 83 A CB -1.788 17.223 19.000 0.018 0.000 0.801 83 A HN 0.651 nan 8.150 nan 0.000 0.455 84 T N -2.036 112.527 114.554 0.016 0.000 3.072 84 T HA 0.009 3.931 4.350 -0.714 0.000 0.266 84 T C 0.719 175.428 174.700 0.015 0.000 1.127 84 T CA 0.283 62.391 62.100 0.013 0.000 1.107 84 T CB -0.378 68.495 68.868 0.007 0.000 0.910 84 T HN 0.315 nan 8.240 nan 0.000 0.513 85 N N 0.893 119.607 118.700 0.023 0.000 2.463 85 N HA 0.608 4.920 4.740 -0.714 0.000 0.270 85 N C 0.926 176.460 175.510 0.041 0.000 1.205 85 N CA 0.125 53.198 53.050 0.037 0.000 0.974 85 N CB 1.379 39.908 38.487 0.069 0.000 1.197 85 N HN 0.275 nan 8.380 nan 0.000 0.504 86 A N 0.269 123.114 122.820 0.042 0.000 2.167 86 A HA 0.251 4.142 4.320 -0.714 0.000 0.208 86 A C 0.435 178.025 177.584 0.010 0.000 1.198 86 A CA 0.501 52.555 52.037 0.027 0.000 0.863 86 A CB 0.235 19.252 19.000 0.030 0.000 0.904 86 A HN 0.470 nan 8.150 nan 0.000 0.484 87 M N 0.635 120.228 119.600 -0.011 0.000 2.598 87 M HA 0.413 4.465 4.480 -0.714 0.000 0.317 87 M C -2.802 173.352 176.300 -0.242 0.000 1.201 87 M CA -2.600 52.624 55.300 -0.127 0.000 0.971 87 M CB 0.924 33.392 32.600 -0.221 0.000 1.657 87 M HN -0.071 nan 8.290 nan 0.000 0.470 88 P HA 0.377 nan 4.420 nan 0.000 0.278 88 P C -1.050 175.976 177.300 -0.458 0.000 1.258 88 P CA 0.080 63.057 63.100 -0.206 0.000 0.811 88 P CB 1.187 32.821 31.700 -0.109 0.000 1.063 89 H N -0.172 118.906 119.070 0.015 0.000 2.947 89 H HA 0.436 4.564 4.556 -0.714 0.000 0.290 89 H C -0.161 175.172 175.328 0.009 0.000 1.430 89 H CA -0.351 55.695 56.048 -0.003 0.000 1.189 89 H CB 1.870 31.626 29.762 -0.011 0.000 1.875 89 H HN 0.572 nan 8.280 nan 0.000 0.568 90 N N -0.948 117.862 118.700 0.182 0.000 3.441 90 N HA 0.392 4.703 4.740 -0.714 0.000 0.313 90 N C -1.956 173.681 175.510 0.211 0.000 1.526 90 N CA -0.653 52.489 53.050 0.153 0.000 0.871 90 N CB 1.816 40.357 38.487 0.091 0.000 1.779 90 N HN 0.388 nan 8.380 nan 0.000 0.529 91 V N -0.479 119.538 119.914 0.172 0.000 2.851 91 V HA 0.580 4.272 4.120 -0.714 0.000 0.307 91 V C -1.935 174.198 176.094 0.065 0.000 1.129 91 V CA -0.475 61.905 62.300 0.133 0.000 0.932 91 V CB 1.859 33.722 31.823 0.066 0.000 1.024 91 V HN 0.961 nan 8.190 nan 0.000 0.426 92 D N 5.089 125.484 120.400 -0.009 0.000 2.549 92 D HA 0.387 4.599 4.640 -0.714 0.000 0.251 92 D C -1.376 174.876 176.300 -0.079 0.000 1.153 92 D CA -0.155 53.860 54.000 0.024 0.000 0.861 92 D CB 1.177 42.031 40.800 0.089 0.000 1.207 92 D HN 0.259 nan 8.370 nan 0.000 0.543 93 F N 2.870 122.771 119.950 -0.081 0.000 2.391 93 F HA 0.281 4.379 4.527 -0.714 0.000 0.359 93 F C 1.815 177.564 175.800 -0.085 0.000 1.122 93 F CA -0.461 57.443 58.000 -0.159 0.000 1.120 93 F CB 1.235 39.918 39.000 -0.528 0.000 1.142 93 F HN 0.523 nan 8.300 nan 0.000 0.483 94 H N 1.973 121.068 119.070 0.041 0.000 2.521 94 H HA -0.053 4.072 4.556 -0.718 0.000 0.286 94 H C 1.995 177.276 175.328 -0.079 0.000 1.034 94 H CA 0.463 56.540 56.048 0.047 0.000 1.278 94 H CB 0.387 30.247 29.762 0.164 0.000 1.386 94 H HN 0.894 nan 8.280 nan 0.000 0.567 95 G N 0.204 108.883 108.800 -0.202 0.000 2.920 95 G HA2 0.212 3.743 3.960 -0.714 0.000 0.208 95 G HA3 0.212 3.743 3.960 -0.714 0.000 0.208 95 G C 0.457 174.984 174.900 -0.623 0.000 1.159 95 G CA 0.376 44.904 45.100 -0.955 0.000 0.784 95 G HN 0.332 nan 8.290 nan 0.000 0.535 96 A N -0.627 121.853 122.820 -0.567 0.000 2.299 96 A HA 0.770 4.662 4.320 -0.714 0.000 0.332 96 A C -0.306 177.115 177.584 -0.272 0.000 1.131 96 A CA -0.375 51.300 52.037 -0.603 0.000 0.844 96 A CB 1.213 19.483 19.000 -1.217 0.000 1.251 96 A HN 0.030 nan 8.150 nan 0.000 0.486 97 T N 0.728 115.186 114.554 -0.162 0.000 2.809 97 T HA 0.665 4.587 4.350 -0.714 0.000 0.296 97 T C 0.031 174.705 174.700 -0.043 0.000 1.015 97 T CA 0.566 62.619 62.100 -0.079 0.000 0.954 97 T CB 0.712 69.555 68.868 -0.042 0.000 0.950 97 T HN 2.156 nan 8.240 nan 0.000 0.450 98 G N 1.939 110.716 108.800 -0.037 0.000 2.539 98 G HA2 0.424 3.955 3.960 -0.714 0.000 0.686 98 G HA3 0.424 3.955 3.960 -0.714 0.000 0.686 98 G C 0.168 175.063 174.900 -0.008 0.000 1.258 98 G CA -0.271 44.821 45.100 -0.013 0.000 0.846 98 G HN 1.708 nan 8.290 nan 0.000 0.647 99 A N -0.055 122.767 122.820 0.004 0.000 2.745 99 A HA 0.096 3.988 4.320 -0.714 0.000 0.296 99 A C 1.392 178.984 177.584 0.013 0.000 1.500 99 A CA 1.530 53.575 52.037 0.013 0.000 0.766 99 A CB -1.958 17.057 19.000 0.025 0.000 1.030 99 A HN 2.579 nan 8.150 nan 0.000 0.489 100 L N -4.155 117.070 121.223 0.004 0.000 3.634 100 L HA -0.256 3.656 4.340 -0.714 0.000 0.423 100 L C 1.602 178.482 176.870 0.016 0.000 1.253 100 L CA 0.717 55.561 54.840 0.007 0.000 0.885 100 L CB -2.059 40.010 42.059 0.017 0.000 1.789 100 L HN 2.351 nan 8.230 nan 0.000 0.904 101 G N -1.452 107.345 108.800 -0.006 0.000 2.168 101 G HA2 -0.032 3.500 3.960 -0.714 0.000 0.263 101 G HA3 -0.032 3.500 3.960 -0.714 0.000 0.263 101 G C 1.155 176.063 174.900 0.013 0.000 0.977 101 G CA 0.848 45.939 45.100 -0.015 0.000 0.659 101 G HN 1.911 nan 8.290 nan 0.000 0.533 102 G N -1.529 107.294 108.800 0.037 0.000 2.211 102 G HA2 0.189 3.721 3.960 -0.714 0.000 0.201 102 G HA3 0.189 3.721 3.960 -0.714 0.000 0.201 102 G C 1.580 176.534 174.900 0.090 0.000 0.997 102 G CA 1.169 46.320 45.100 0.084 0.000 0.652 102 G HN 1.927 nan 8.290 nan 0.000 0.500 103 A N 0.611 123.474 122.820 0.072 0.000 1.908 103 A HA 0.033 3.925 4.320 -0.714 0.000 0.218 103 A C 2.122 179.738 177.584 0.054 0.000 1.181 103 A CA 2.237 54.313 52.037 0.066 0.000 0.627 103 A CB -0.386 18.645 19.000 0.052 0.000 0.818 103 A HN 0.317 nan 8.150 nan 0.000 0.445 104 K N -0.715 119.711 120.400 0.044 0.000 2.442 104 K HA 0.054 3.945 4.320 -0.714 0.000 0.198 104 K C 0.852 177.477 176.600 0.041 0.000 1.042 104 K CA 0.744 57.052 56.287 0.035 0.000 0.958 104 K CB -0.167 32.350 32.500 0.028 0.000 0.766 104 K HN 0.570 nan 8.250 nan 0.000 0.474 105 L N -0.067 121.189 121.223 0.055 0.000 2.906 105 L HA 0.087 3.999 4.340 -0.714 0.000 0.255 105 L C 0.805 177.717 176.870 0.071 0.000 1.166 105 L CA 0.107 54.983 54.840 0.059 0.000 0.977 105 L CB 0.673 42.771 42.059 0.064 0.000 1.313 105 L HN -0.011 nan 8.230 nan 0.000 0.549 106 T N -5.265 109.335 114.554 0.078 0.000 3.337 106 T HA 0.218 4.140 4.350 -0.714 0.000 0.299 106 T C 0.429 175.180 174.700 0.084 0.000 0.998 106 T CA -0.492 61.663 62.100 0.092 0.000 0.948 106 T CB -0.237 68.706 68.868 0.125 0.000 1.170 106 T HN -0.055 nan 8.240 nan 0.000 0.508 107 N N 3.160 121.896 118.700 0.061 0.000 2.427 107 N HA 0.274 4.585 4.740 -0.714 0.000 0.269 107 N C -0.221 175.319 175.510 0.050 0.000 1.235 107 N CA 0.179 53.257 53.050 0.047 0.000 0.934 107 N CB 1.460 39.962 38.487 0.025 0.000 1.121 107 N HN 0.507 nan 8.380 nan 0.000 0.480 108 V N 0.654 120.606 119.914 0.065 0.000 2.444 108 V HA 0.453 4.145 4.120 -0.714 0.000 0.294 108 V C 0.192 176.322 176.094 0.060 0.000 1.022 108 V CA -1.271 61.068 62.300 0.066 0.000 0.850 108 V CB 1.593 33.468 31.823 0.086 0.000 0.992 108 V HN 0.343 nan 8.190 nan 0.000 0.426 109 N N 4.176 122.900 118.700 0.039 0.000 2.424 109 N HA 0.416 4.728 4.740 -0.714 0.000 0.257 109 N C -2.712 172.826 175.510 0.046 0.000 1.250 109 N CA -1.434 51.633 53.050 0.029 0.000 0.946 109 N CB 0.874 39.371 38.487 0.016 0.000 1.175 109 N HN 0.446 nan 8.380 nan 0.000 0.477 110 P HA 0.072 nan 4.420 nan 0.000 0.263 110 P C 0.637 177.958 177.300 0.036 0.000 1.195 110 P CA 0.694 63.823 63.100 0.048 0.000 0.762 110 P CB 0.192 31.916 31.700 0.040 0.000 0.799 111 G N 1.798 110.620 108.800 0.036 0.000 2.176 111 G HA2 -0.174 3.358 3.960 -0.714 0.000 0.232 111 G HA3 -0.174 3.358 3.960 -0.714 0.000 0.232 111 G C -0.099 174.819 174.900 0.031 0.000 0.986 111 G CA -0.334 44.784 45.100 0.029 0.000 0.643 111 G HN 0.538 nan 8.290 nan 0.000 0.522 112 E N -0.285 119.938 120.200 0.038 0.000 2.355 112 E HA 0.705 4.627 4.350 -0.714 0.000 0.261 112 E C 0.060 176.689 176.600 0.048 0.000 0.943 112 E CA -0.783 55.641 56.400 0.039 0.000 0.806 112 E CB 1.397 31.120 29.700 0.039 0.000 1.286 112 E HN 0.552 nan 8.360 nan 0.000 0.424 113 Q N -0.620 119.208 119.800 0.048 0.000 2.590 113 Q HA 0.830 4.742 4.340 -0.714 0.000 0.295 113 Q C -1.809 174.225 176.000 0.056 0.000 0.973 113 Q CA -1.138 54.698 55.803 0.055 0.000 0.768 113 Q CB 2.047 30.815 28.738 0.050 0.000 1.479 113 Q HN 0.531 nan 8.270 nan 0.000 0.419 114 A N 0.312 123.171 122.820 0.065 0.000 2.602 114 A HA 0.863 4.754 4.320 -0.714 0.000 0.290 114 A C -1.330 176.296 177.584 0.070 0.000 1.114 114 A CA -0.561 51.515 52.037 0.065 0.000 0.683 114 A CB 2.188 21.231 19.000 0.072 0.000 1.281 114 A HN 0.611 nan 8.150 nan 0.000 0.416 115 T N 0.898 115.491 114.554 0.065 0.000 2.928 115 T HA 0.560 4.482 4.350 -0.714 0.000 0.296 115 T C -1.311 173.430 174.700 0.068 0.000 1.000 115 T CA -0.184 61.954 62.100 0.064 0.000 0.989 115 T CB 1.088 69.983 68.868 0.046 0.000 1.005 115 T HN 0.956 nan 8.240 nan 0.000 0.442 116 L N 2.872 124.146 121.223 0.084 0.000 2.362 116 L HA 0.805 4.717 4.340 -0.714 0.000 0.271 116 L C -0.502 176.410 176.870 0.069 0.000 1.002 116 L CA -0.613 54.289 54.840 0.102 0.000 0.818 116 L CB 1.638 43.796 42.059 0.165 0.000 1.298 116 L HN 0.594 nan 8.230 nan 0.000 0.420 117 R N 4.000 124.542 120.500 0.070 0.000 2.621 117 R HA 0.718 4.629 4.340 -0.714 0.000 0.292 117 R C -1.882 174.491 176.300 0.122 0.000 0.969 117 R CA -0.556 55.549 56.100 0.009 0.000 0.887 117 R CB 1.422 31.712 30.300 -0.017 0.000 1.180 117 R HN 0.683 nan 8.270 nan 0.000 0.450 118 F N 0.341 120.272 119.950 -0.032 0.000 2.631 118 F HA 0.482 4.582 4.527 -0.712 0.000 0.308 118 F C -1.390 174.371 175.800 -0.064 0.000 1.097 118 F CA -1.243 56.732 58.000 -0.042 0.000 0.952 118 F CB 1.294 40.216 39.000 -0.129 0.000 1.307 118 F HN 0.306 nan 8.300 nan 0.000 0.450 119 K N 2.076 122.506 120.400 0.049 0.000 2.258 119 K HA 0.697 4.589 4.320 -0.714 0.000 0.284 119 K C -0.384 176.130 176.600 -0.144 0.000 1.051 119 K CA -0.506 55.564 56.287 -0.361 0.000 0.923 119 K CB 1.272 33.496 32.500 -0.459 0.000 1.046 119 K HN 0.936 nan 8.250 nan 0.000 0.474 120 A N 4.766 127.426 122.820 -0.267 0.000 3.056 120 A HA 0.072 3.964 4.320 -0.714 0.000 0.274 120 A C 0.024 177.529 177.584 -0.133 0.000 1.661 120 A CA -0.471 51.492 52.037 -0.122 0.000 1.363 120 A CB -0.391 18.528 19.000 -0.135 0.000 1.139 120 A HN 0.880 nan 8.150 nan 0.000 0.598 121 D N 0.315 120.645 120.400 -0.117 0.000 2.328 121 D HA 0.022 4.234 4.640 -0.714 0.000 0.226 121 D C 0.375 176.660 176.300 -0.026 0.000 1.066 121 D CA 0.274 54.223 54.000 -0.084 0.000 0.861 121 D CB 0.082 40.833 40.800 -0.081 0.000 0.912 121 D HN 0.495 nan 8.370 nan 0.000 0.521 122 R N 0.209 120.701 120.500 -0.012 0.000 2.575 122 R HA 0.415 4.327 4.340 -0.714 0.000 0.293 122 R C -0.503 175.922 176.300 0.208 0.000 0.983 122 R CA -0.659 55.496 56.100 0.091 0.000 0.887 122 R CB 1.970 32.345 30.300 0.125 0.000 1.184 122 R HN 0.078 nan 8.270 nan 0.000 0.445 123 S N 1.021 116.838 115.700 0.195 0.000 2.592 123 S HA 0.818 4.860 4.470 -0.714 0.000 0.271 123 S C 0.509 175.157 174.600 0.081 0.000 1.326 123 S CA 0.228 58.553 58.200 0.210 0.000 1.024 123 S CB 1.597 64.915 63.200 0.196 0.000 0.921 123 S HN 0.936 nan 8.310 nan 0.000 0.527 124 G N 0.954 109.671 108.800 -0.139 0.000 2.359 124 G HA2 0.331 3.862 3.960 -0.714 0.000 0.303 124 G HA3 0.331 3.862 3.960 -0.714 0.000 0.303 124 G C -0.620 173.880 174.900 -0.667 0.000 1.293 124 G CA -0.429 44.071 45.100 -1.000 0.000 0.964 124 G HN 1.496 nan 8.290 nan 0.000 0.531 125 T N -1.392 112.663 114.554 -0.832 0.000 2.799 125 T HA 0.736 4.657 4.350 -0.714 0.000 0.286 125 T C -0.766 173.653 174.700 -0.469 0.000 0.973 125 T CA -0.379 61.496 62.100 -0.375 0.000 1.035 125 T CB 1.090 69.799 68.868 -0.263 0.000 0.932 125 T HN 0.671 nan 8.240 nan 0.000 0.469 126 F N 1.312 121.217 119.950 -0.076 0.000 2.556 126 F HA 0.525 4.627 4.527 -0.708 0.000 0.314 126 F C 0.040 175.798 175.800 -0.068 0.000 1.106 126 F CA -1.325 56.659 58.000 -0.026 0.000 0.911 126 F CB 1.926 40.955 39.000 0.048 0.000 1.190 126 F HN 0.372 nan 8.300 nan 0.000 0.448 127 V N 3.270 123.173 119.914 -0.019 0.000 2.775 127 V HA 0.131 3.823 4.120 -0.714 0.000 0.299 127 V C -0.641 175.211 176.094 -0.403 0.000 1.062 127 V CA -0.289 61.825 62.300 -0.310 0.000 1.063 127 V CB 0.766 32.311 31.823 -0.463 0.000 0.994 127 V HN 0.648 nan 8.190 nan 0.000 0.483 128 Y N 3.706 123.741 120.300 -0.442 0.000 2.509 128 Y HA 0.871 4.995 4.550 -0.711 0.000 0.341 128 Y C -0.451 175.189 175.900 -0.434 0.000 1.038 128 Y CA -1.269 56.470 58.100 -0.602 0.000 1.089 128 Y CB 1.562 39.396 38.460 -1.042 0.000 1.241 128 Y HN 0.475 nan 8.280 nan 0.000 0.468 129 V N -0.718 119.121 119.914 -0.125 0.000 3.206 129 V HA 0.606 4.298 4.120 -0.714 0.000 0.305 129 V C -1.066 175.186 176.094 0.263 0.000 1.257 129 V CA -1.385 60.962 62.300 0.078 0.000 1.057 129 V CB 1.366 33.212 31.823 0.038 0.000 1.075 129 V HN 1.274 nan 8.190 nan 0.000 0.443 130 C N 2.360 121.861 119.300 0.335 0.000 2.307 130 C HA 0.897 4.929 4.460 -0.714 0.000 0.340 130 C C 0.676 175.738 174.990 0.121 0.000 1.275 130 C CA 0.632 59.799 59.018 0.247 0.000 1.811 130 C CB -0.268 27.570 27.740 0.164 0.000 2.372 130 C HN 1.773 nan 8.230 nan 0.000 0.531 131 A N 7.908 130.765 122.820 0.062 0.000 3.159 131 A HA 0.614 4.506 4.320 -0.714 0.000 0.330 131 A C -2.899 174.653 177.584 -0.054 0.000 1.032 131 A CA -0.928 51.116 52.037 0.012 0.000 0.841 131 A CB 0.105 19.136 19.000 0.051 0.000 1.093 131 A HN 0.756 nan 8.150 nan 0.000 0.478 132 P HA 0.288 nan 4.420 nan 0.000 0.280 132 P C -0.146 177.088 177.300 -0.110 0.000 1.244 132 P CA -0.244 62.744 63.100 -0.187 0.000 0.784 132 P CB 0.804 32.265 31.700 -0.398 0.000 0.913 133 E N 2.398 122.562 120.200 -0.059 0.000 2.558 133 E HA 0.204 4.126 4.350 -0.714 0.000 0.255 133 E C 1.297 177.886 176.600 -0.019 0.000 0.968 133 E CA 1.349 57.733 56.400 -0.026 0.000 0.939 133 E CB -0.683 29.007 29.700 -0.016 0.000 0.921 133 E HN 0.752 nan 8.360 nan 0.000 0.477 134 G N 4.168 112.972 108.800 0.006 0.000 2.234 134 G HA2 -0.291 3.241 3.960 -0.714 0.000 0.260 134 G HA3 -0.291 3.241 3.960 -0.714 0.000 0.260 134 G C 0.540 175.483 174.900 0.073 0.000 0.987 134 G CA 0.639 45.755 45.100 0.028 0.000 0.625 134 G HN 0.560 nan 8.290 nan 0.000 0.532 135 M N 0.443 120.087 119.600 0.075 0.000 2.875 135 M HA 0.435 4.487 4.480 -0.714 0.000 0.403 135 M C 1.443 177.864 176.300 0.202 0.000 1.304 135 M CA -0.320 55.111 55.300 0.219 0.000 0.854 135 M CB 0.709 33.501 32.600 0.320 0.000 1.415 135 M HN -0.040 nan 8.290 nan 0.000 0.505 136 V N 1.999 121.984 119.914 0.118 0.000 2.237 136 V HA -0.128 3.563 4.120 -0.714 0.000 0.245 136 V C -0.333 175.865 176.094 0.174 0.000 1.046 136 V CA 2.227 64.586 62.300 0.098 0.000 1.007 136 V CB -1.595 30.267 31.823 0.065 0.000 0.638 136 V HN 0.330 nan 8.190 nan 0.000 0.445 137 P HA -0.187 nan 4.420 nan 0.000 0.215 137 P C 1.359 178.824 177.300 0.275 0.000 1.153 137 P CA 1.537 64.743 63.100 0.176 0.000 0.853 137 P CB -0.187 31.579 31.700 0.111 0.000 0.788 138 W N 0.632 122.022 121.300 0.151 0.000 2.335 138 W HA -0.180 4.051 4.660 -0.716 0.000 0.311 138 W C 2.371 179.001 176.519 0.185 0.000 1.213 138 W CA 1.636 59.084 57.345 0.172 0.000 1.274 138 W CB -1.383 28.243 29.460 0.276 0.000 1.148 138 W HN 0.129 nan 8.180 nan 0.000 0.498 139 H N -1.292 117.776 119.070 -0.003 0.000 2.353 139 H HA -0.143 3.984 4.556 -0.715 0.000 0.300 139 H C 2.180 177.467 175.328 -0.069 0.000 1.090 139 H CA 2.009 57.948 56.048 -0.181 0.000 1.327 139 H CB -0.420 29.299 29.762 -0.072 0.000 1.383 139 H HN 0.010 nan 8.280 nan 0.000 0.508 140 V N 1.232 121.245 119.914 0.165 0.000 2.261 140 V HA -0.220 3.472 4.120 -0.714 0.000 0.246 140 V C 2.879 179.077 176.094 0.173 0.000 1.047 140 V CA 1.720 64.111 62.300 0.151 0.000 1.015 140 V CB -0.603 31.304 31.823 0.139 0.000 0.642 140 V HN 0.396 nan 8.190 nan 0.000 0.446 141 V N -2.207 117.820 119.914 0.188 0.000 2.759 141 V HA -0.109 3.583 4.120 -0.714 0.000 0.256 141 V C 2.025 178.229 176.094 0.184 0.000 1.080 141 V CA 2.093 64.545 62.300 0.254 0.000 1.101 141 V CB -0.615 31.415 31.823 0.343 0.000 0.698 141 V HN 0.463 nan 8.190 nan 0.000 0.477 142 S N 0.471 116.192 115.700 0.035 0.000 2.561 142 S HA 0.398 4.440 4.470 -0.714 0.000 0.225 142 S C 1.540 176.047 174.600 -0.156 0.000 0.977 142 S CA 0.976 59.109 58.200 -0.112 0.000 0.926 142 S CB 0.317 63.285 63.200 -0.387 0.000 0.769 142 S HN 1.289 nan 8.310 nan 0.000 0.533 143 G N 0.813 109.571 108.800 -0.070 0.000 2.273 143 G HA2 -0.137 3.395 3.960 -0.714 0.000 0.162 143 G HA3 -0.137 3.395 3.960 -0.714 0.000 0.162 143 G C 0.157 175.056 174.900 -0.001 0.000 1.006 143 G CA -0.582 44.420 45.100 -0.163 0.000 0.704 143 G HN 0.389 nan 8.290 nan 0.000 0.487 144 M N 2.883 122.502 119.600 0.031 0.000 3.422 144 M HA 0.433 4.485 4.480 -0.714 0.000 0.248 144 M C 0.440 176.931 176.300 0.318 0.000 1.433 144 M CA 0.428 55.769 55.300 0.069 0.000 1.592 144 M CB 0.090 32.601 32.600 -0.148 0.000 1.078 144 M HN 0.471 nan 8.290 nan 0.000 0.578 145 S N -0.380 115.492 115.700 0.287 0.000 2.570 145 S HA 0.991 5.033 4.470 -0.714 0.000 0.270 145 S C -0.541 173.869 174.600 -0.318 0.000 1.149 145 S CA -0.551 57.621 58.200 -0.047 0.000 0.837 145 S CB 2.530 65.679 63.200 -0.085 0.000 1.124 145 S HN 0.583 nan 8.310 nan 0.000 0.465 146 G N 0.070 108.268 108.800 -1.002 0.000 2.634 146 G HA2 0.669 4.200 3.960 -0.714 0.000 0.309 146 G HA3 0.669 4.200 3.960 -0.714 0.000 0.309 146 G C -1.589 172.783 174.900 -0.880 0.000 1.299 146 G CA -0.575 43.929 45.100 -0.994 0.000 0.798 146 G HN 0.905 nan 8.290 nan 0.000 0.490 147 T N 0.232 114.587 114.554 -0.331 0.000 2.876 147 T HA 0.556 4.477 4.350 -0.714 0.000 0.289 147 T C -1.122 173.694 174.700 0.192 0.000 1.014 147 T CA -0.305 61.760 62.100 -0.058 0.000 0.986 147 T CB 1.819 70.651 68.868 -0.060 0.000 1.021 147 T HN 0.660 nan 8.240 nan 0.000 0.458 148 L N 3.622 124.999 121.223 0.257 0.000 2.287 148 L HA 0.725 4.636 4.340 -0.714 0.000 0.287 148 L C -0.537 176.445 176.870 0.187 0.000 1.022 148 L CA -0.602 54.380 54.840 0.237 0.000 0.814 148 L CB 1.083 43.353 42.059 0.352 0.000 1.217 148 L HN 0.763 nan 8.230 nan 0.000 0.420 149 M N 5.993 125.646 119.600 0.088 0.000 2.129 149 M HA 0.523 4.575 4.480 -0.714 0.000 0.348 149 M C -1.519 174.830 176.300 0.082 0.000 1.116 149 M CA -0.550 54.796 55.300 0.077 0.000 1.022 149 M CB 1.146 33.746 32.600 -0.000 0.000 1.599 149 M HN 0.438 nan 8.290 nan 0.000 0.449 150 V N 7.183 127.197 119.914 0.166 0.000 2.311 150 V HA 0.347 4.039 4.120 -0.714 0.000 0.275 150 V C -0.129 176.057 176.094 0.153 0.000 1.022 150 V CA -0.611 61.764 62.300 0.124 0.000 0.830 150 V CB 0.703 32.625 31.823 0.164 0.000 1.012 150 V HN 0.824 nan 8.190 nan 0.000 0.452 151 L N 7.197 128.412 121.223 -0.013 0.000 2.375 151 L HA 0.447 4.358 4.340 -0.714 0.000 0.271 151 L C -2.177 174.712 176.870 0.031 0.000 1.107 151 L CA -1.735 53.088 54.840 -0.028 0.000 0.806 151 L CB 1.159 43.091 42.059 -0.212 0.000 1.146 151 L HN 0.378 nan 8.230 nan 0.000 0.447 152 P HA 0.119 nan 4.420 nan 0.000 0.271 152 P C 0.091 177.471 177.300 0.133 0.000 1.216 152 P CA -0.248 62.896 63.100 0.074 0.000 0.776 152 P CB 0.610 32.322 31.700 0.020 0.000 0.881 153 R N 1.374 121.955 120.500 0.134 0.000 2.139 153 R HA -0.187 3.725 4.340 -0.714 0.000 0.243 153 R C 0.985 177.322 176.300 0.062 0.000 1.145 153 R CA 1.598 57.770 56.100 0.120 0.000 0.976 153 R CB -0.269 30.058 30.300 0.045 0.000 0.866 153 R HN 0.522 nan 8.270 nan 0.000 0.449 154 D N -0.558 119.863 120.400 0.035 0.000 2.358 154 D HA 0.137 4.349 4.640 -0.714 0.000 0.224 154 D C 0.074 176.369 176.300 -0.008 0.000 1.123 154 D CA 0.675 54.677 54.000 0.004 0.000 0.833 154 D CB 0.261 41.058 40.800 -0.004 0.000 0.946 154 D HN 0.371 nan 8.370 nan 0.000 0.505 155 G N -0.021 108.781 108.800 0.002 0.000 2.828 155 G HA2 -0.230 3.302 3.960 -0.714 0.000 0.463 155 G HA3 -0.230 3.302 3.960 -0.714 0.000 0.463 155 G C -0.371 174.466 174.900 -0.105 0.000 1.394 155 G CA -0.406 44.664 45.100 -0.049 0.000 0.862 155 G HN 0.253 nan 8.290 nan 0.000 0.540 156 L N 0.377 121.501 121.223 -0.165 0.000 2.436 156 L HA 0.540 4.452 4.340 -0.714 0.000 0.265 156 L C 0.663 177.490 176.870 -0.071 0.000 1.168 156 L CA -0.319 54.395 54.840 -0.210 0.000 0.815 156 L CB 0.676 42.574 42.059 -0.270 0.000 1.109 156 L HN 0.482 nan 8.230 nan 0.000 0.462 157 K N 1.091 121.489 120.400 -0.004 0.000 2.477 157 K HA 0.346 4.238 4.320 -0.714 0.000 0.255 157 K C -1.133 175.413 176.600 -0.091 0.000 0.952 157 K CA -0.837 55.427 56.287 -0.039 0.000 0.826 157 K CB 2.227 34.716 32.500 -0.018 0.000 1.331 157 K HN 0.605 nan 8.250 nan 0.000 0.437 158 D N 0.382 120.605 120.400 -0.296 0.000 2.451 158 D HA 0.231 4.443 4.640 -0.714 0.000 0.259 158 D C -1.794 174.335 176.300 -0.285 0.000 1.201 158 D CA -1.692 51.964 54.000 -0.574 0.000 1.028 158 D CB 0.291 40.559 40.800 -0.887 0.000 1.095 158 D HN 0.038 nan 8.370 nan 0.000 0.539 159 P HA -0.089 nan 4.420 nan 0.000 0.219 159 P C 0.678 177.954 177.300 -0.040 0.000 1.146 159 P CA 1.398 64.454 63.100 -0.073 0.000 0.808 159 P CB 0.184 31.882 31.700 -0.003 0.000 0.779 160 Q N -2.027 117.739 119.800 -0.057 0.000 2.319 160 Q HA 0.334 4.246 4.340 -0.714 0.000 0.202 160 Q C 1.343 177.322 176.000 -0.035 0.000 0.896 160 Q CA 0.691 56.477 55.803 -0.028 0.000 0.942 160 Q CB -0.457 28.273 28.738 -0.014 0.000 1.083 160 Q HN 0.190 nan 8.270 nan 0.000 0.510 161 G N 0.123 108.890 108.800 -0.055 0.000 2.157 161 G HA2 -0.289 3.243 3.960 -0.714 0.000 0.248 161 G HA3 -0.289 3.243 3.960 -0.714 0.000 0.248 161 G C -0.013 174.854 174.900 -0.055 0.000 0.979 161 G CA -0.095 44.979 45.100 -0.043 0.000 0.650 161 G HN 0.246 nan 8.290 nan 0.000 0.529 162 K N 1.055 121.408 120.400 -0.079 0.000 2.202 162 K HA 0.436 4.327 4.320 -0.714 0.000 0.264 162 K C -2.319 174.226 176.600 -0.092 0.000 1.010 162 K CA -1.554 54.690 56.287 -0.072 0.000 0.940 162 K CB 0.802 33.263 32.500 -0.065 0.000 0.983 162 K HN 0.060 nan 8.250 nan 0.000 0.475 163 P HA 0.157 nan 4.420 nan 0.000 0.275 163 P C -0.867 176.406 177.300 -0.045 0.000 1.227 163 P CA 0.012 63.082 63.100 -0.050 0.000 0.781 163 P CB 0.600 32.282 31.700 -0.030 0.000 0.906 164 L N 3.133 124.331 121.223 -0.040 0.000 2.333 164 L HA 0.643 4.555 4.340 -0.714 0.000 0.263 164 L C 0.273 177.186 176.870 0.071 0.000 1.014 164 L CA -0.810 54.024 54.840 -0.010 0.000 0.820 164 L CB 1.976 43.981 42.059 -0.089 0.000 1.352 164 L HN 0.600 nan 8.230 nan 0.000 0.421 165 H N 0.264 119.327 119.070 -0.012 0.000 3.037 165 H HA 0.429 4.557 4.556 -0.712 0.000 0.355 165 H C -2.043 173.309 175.328 0.040 0.000 1.263 165 H CA -0.804 55.202 56.048 -0.069 0.000 1.129 165 H CB 1.714 31.398 29.762 -0.130 0.000 1.861 165 H HN 0.519 nan 8.280 nan 0.000 0.546 166 Y N -0.186 120.078 120.300 -0.060 0.000 2.485 166 Y HA 0.427 4.551 4.550 -0.711 0.000 0.345 166 Y C 0.009 175.939 175.900 0.050 0.000 0.998 166 Y CA -1.113 56.931 58.100 -0.093 0.000 1.059 166 Y CB 1.281 39.716 38.460 -0.042 0.000 1.234 166 Y HN 0.456 nan 8.280 nan 0.000 0.461 167 D N 1.012 121.505 120.400 0.154 0.000 2.346 167 D HA 0.110 4.322 4.640 -0.714 0.000 0.206 167 D C 0.157 176.510 176.300 0.088 0.000 1.001 167 D CA 0.711 54.779 54.000 0.114 0.000 0.871 167 D CB 0.538 41.408 40.800 0.117 0.000 0.943 167 D HN 0.583 nan 8.370 nan 0.000 0.518 168 R N -0.465 120.118 120.500 0.139 0.000 2.739 168 R HA 0.635 4.547 4.340 -0.714 0.000 0.271 168 R C -1.772 174.540 176.300 0.021 0.000 1.010 168 R CA -0.541 55.565 56.100 0.010 0.000 0.897 168 R CB 2.297 32.523 30.300 -0.123 0.000 1.236 168 R HN -0.061 nan 8.270 nan 0.000 0.466 169 A N 1.795 124.526 122.820 -0.148 0.000 2.414 169 A HA 0.744 4.636 4.320 -0.714 0.000 0.306 169 A C -1.889 175.486 177.584 -0.348 0.000 1.054 169 A CA -0.424 51.477 52.037 -0.226 0.000 0.724 169 A CB 1.076 19.993 19.000 -0.139 0.000 1.267 169 A HN 0.536 nan 8.150 nan 0.000 0.418 170 Y N -0.380 119.896 120.300 -0.041 0.000 2.512 170 Y HA 0.717 4.838 4.550 -0.715 0.000 0.348 170 Y C 0.463 176.321 175.900 -0.071 0.000 0.990 170 Y CA -0.530 57.546 58.100 -0.041 0.000 1.033 170 Y CB 2.674 41.105 38.460 -0.050 0.000 1.259 170 Y HN 0.623 nan 8.280 nan 0.000 0.461 171 T N 3.591 118.216 114.554 0.119 0.000 2.848 171 T HA 0.765 4.687 4.350 -0.714 0.000 0.285 171 T C -1.410 173.265 174.700 -0.042 0.000 0.995 171 T CA -0.392 61.715 62.100 0.012 0.000 0.970 171 T CB 0.154 69.024 68.868 0.002 0.000 0.976 171 T HN 0.406 nan 8.240 nan 0.000 0.441 172 I N 4.069 124.548 120.570 -0.152 0.000 2.447 172 I HA 0.559 4.301 4.170 -0.714 0.000 0.287 172 I C 0.607 176.478 176.117 -0.409 0.000 1.023 172 I CA -0.421 60.696 61.300 -0.306 0.000 1.083 172 I CB 2.105 39.799 38.000 -0.510 0.000 1.245 172 I HN 0.740 nan 8.210 nan 0.000 0.434 173 G N 4.007 112.676 108.800 -0.218 0.000 2.343 173 G HA2 0.577 4.109 3.960 -0.714 0.000 0.319 173 G HA3 0.577 4.109 3.960 -0.714 0.000 0.319 173 G C -1.036 173.738 174.900 -0.211 0.000 1.126 173 G CA -0.371 44.591 45.100 -0.230 0.000 0.889 173 G HN 0.591 nan 8.290 nan 0.000 0.457 174 E N 1.691 121.640 120.200 -0.419 0.000 2.158 174 E HA 0.507 4.428 4.350 -0.714 0.000 0.271 174 E C -1.328 175.018 176.600 -0.424 0.000 0.911 174 E CA -0.693 55.654 56.400 -0.088 0.000 0.767 174 E CB 0.999 30.798 29.700 0.166 0.000 1.120 174 E HN 0.266 nan 8.360 nan 0.000 0.405 175 F N 3.982 123.975 119.950 0.071 0.000 2.403 175 F HA 0.186 4.291 4.527 -0.704 0.000 0.355 175 F C -0.209 175.593 175.800 0.004 0.000 1.119 175 F CA -1.117 56.902 58.000 0.031 0.000 1.007 175 F CB 1.158 40.164 39.000 0.009 0.000 1.194 175 F HN 0.340 nan 8.300 nan 0.000 0.443 176 D N 4.927 125.389 120.400 0.103 0.000 2.325 176 D HA 0.271 4.483 4.640 -0.714 0.000 0.251 176 D C -0.409 175.826 176.300 -0.107 0.000 1.196 176 D CA -0.012 53.972 54.000 -0.027 0.000 0.866 176 D CB 1.240 42.038 40.800 -0.002 0.000 1.101 176 D HN 0.379 nan 8.370 nan 0.000 0.476 177 L N 1.678 122.758 121.223 -0.238 0.000 2.334 177 L HA 0.365 4.277 4.340 -0.714 0.000 0.272 177 L C -0.621 175.978 176.870 -0.452 0.000 1.020 177 L CA -1.190 53.547 54.840 -0.173 0.000 0.812 177 L CB 1.124 43.156 42.059 -0.044 0.000 1.264 177 L HN 0.347 nan 8.230 nan 0.000 0.439 178 Y N 2.439 122.808 120.300 0.114 0.000 2.658 178 Y HA 0.362 4.481 4.550 -0.719 0.000 0.362 178 Y C -0.252 175.724 175.900 0.127 0.000 1.017 178 Y CA -0.775 57.394 58.100 0.115 0.000 1.134 178 Y CB 0.480 38.996 38.460 0.094 0.000 1.144 178 Y HN 0.248 nan 8.280 nan 0.000 0.655 179 I N 4.046 124.740 120.570 0.206 0.000 2.337 179 I HA 0.252 3.993 4.170 -0.714 0.000 0.291 179 I C -2.281 174.043 176.117 0.344 0.000 1.046 179 I CA -3.063 58.364 61.300 0.211 0.000 1.324 179 I CB 0.359 38.360 38.000 0.002 0.000 1.409 179 I HN 0.206 nan 8.210 nan 0.000 0.494 180 P HA 0.263 nan 4.420 nan 0.000 0.272 180 P C -0.558 176.924 177.300 0.303 0.000 1.230 180 P CA -0.330 62.947 63.100 0.295 0.000 0.788 180 P CB 0.874 32.748 31.700 0.290 0.000 0.949 181 K N 0.340 120.836 120.400 0.160 0.000 2.340 181 K HA 0.674 4.566 4.320 -0.714 0.000 0.244 181 K C 0.317 176.926 176.600 0.016 0.000 0.973 181 K CA -0.878 55.431 56.287 0.036 0.000 0.828 181 K CB 1.986 34.433 32.500 -0.088 0.000 1.226 181 K HN 0.537 nan 8.250 nan 0.000 0.437 182 G N 0.568 109.355 108.800 -0.023 0.000 2.557 182 G HA2 0.257 3.789 3.960 -0.714 0.000 0.302 182 G HA3 0.257 3.789 3.960 -0.714 0.000 0.302 182 G C -1.890 172.992 174.900 -0.030 0.000 1.311 182 G CA -1.242 43.846 45.100 -0.021 0.000 1.030 182 G HN 0.305 nan 8.290 nan 0.000 0.509 183 P HA -0.023 nan 4.420 nan 0.000 0.222 183 P C 0.926 178.206 177.300 -0.033 0.000 1.147 183 P CA 1.246 64.332 63.100 -0.024 0.000 0.790 183 P CB 0.155 31.845 31.700 -0.017 0.000 0.780 184 D N -1.716 118.661 120.400 -0.039 0.000 2.349 184 D HA 0.078 4.290 4.640 -0.714 0.000 0.224 184 D C 1.432 177.694 176.300 -0.064 0.000 1.029 184 D CA 0.586 54.560 54.000 -0.044 0.000 0.879 184 D CB -1.018 39.759 40.800 -0.039 0.000 0.906 184 D HN 0.196 nan 8.370 nan 0.000 0.528 185 G N 0.031 108.782 108.800 -0.081 0.000 2.162 185 G HA2 -0.321 3.211 3.960 -0.714 0.000 0.260 185 G HA3 -0.321 3.211 3.960 -0.714 0.000 0.260 185 G C 0.123 174.904 174.900 -0.197 0.000 0.976 185 G CA 0.304 45.328 45.100 -0.126 0.000 0.655 185 G HN 0.489 nan 8.290 nan 0.000 0.533 186 K N -0.452 119.857 120.400 -0.152 0.000 2.098 186 K HA 0.547 4.439 4.320 -0.714 0.000 0.261 186 K C -0.044 176.467 176.600 -0.149 0.000 0.987 186 K CA -0.903 55.289 56.287 -0.158 0.000 0.916 186 K CB 0.820 33.283 32.500 -0.062 0.000 1.039 186 K HN 0.118 nan 8.250 nan 0.000 0.455 187 Y N 1.723 122.031 120.300 0.013 0.000 2.497 187 Y HA -0.003 4.118 4.550 -0.714 0.000 0.334 187 Y C 0.699 176.580 175.900 -0.032 0.000 1.199 187 Y CA 0.271 58.385 58.100 0.024 0.000 1.425 187 Y CB 0.364 38.862 38.460 0.064 0.000 1.291 187 Y HN 0.239 nan 8.280 nan 0.000 0.562 188 K N 2.130 122.598 120.400 0.113 0.000 2.218 188 K HA 0.141 4.033 4.320 -0.714 0.000 0.276 188 K C -0.838 175.611 176.600 -0.253 0.000 1.022 188 K CA -0.631 55.555 56.287 -0.168 0.000 0.946 188 K CB 0.613 32.905 32.500 -0.347 0.000 1.000 188 K HN 0.523 nan 8.250 nan 0.000 0.468 189 D N 2.306 122.504 120.400 -0.336 0.000 2.344 189 D HA 0.190 4.401 4.640 -0.714 0.000 0.239 189 D C -1.390 174.720 176.300 -0.316 0.000 1.064 189 D CA -0.447 53.430 54.000 -0.204 0.000 0.829 189 D CB 0.558 41.308 40.800 -0.083 0.000 1.129 189 D HN 0.259 nan 8.370 nan 0.000 0.506 190 Y N 1.374 121.701 120.300 0.045 0.000 2.387 190 Y HA 0.495 4.617 4.550 -0.714 0.000 0.336 190 Y C 1.300 177.224 175.900 0.040 0.000 1.067 190 Y CA -0.861 57.267 58.100 0.048 0.000 1.114 190 Y CB 2.162 40.661 38.460 0.065 0.000 1.208 190 Y HN 0.486 nan 8.280 nan 0.000 0.458 191 A N 1.408 124.341 122.820 0.188 0.000 1.929 191 A HA 0.039 3.931 4.320 -0.714 0.000 0.216 191 A C 0.977 178.628 177.584 0.111 0.000 1.176 191 A CA 1.705 53.810 52.037 0.114 0.000 0.628 191 A CB -0.532 18.518 19.000 0.083 0.000 0.816 191 A HN 0.722 nan 8.150 nan 0.000 0.444 192 T N -5.001 109.634 114.554 0.134 0.000 2.887 192 T HA 0.491 4.413 4.350 -0.714 0.000 0.292 192 T C 0.653 175.424 174.700 0.118 0.000 1.087 192 T CA -0.161 62.001 62.100 0.103 0.000 1.009 192 T CB 1.003 69.919 68.868 0.080 0.000 1.203 192 T HN 0.142 nan 8.240 nan 0.000 0.518 193 L N 1.671 122.958 121.223 0.107 0.000 2.017 193 L HA 0.165 4.077 4.340 -0.714 0.000 0.208 193 L C 2.792 179.802 176.870 0.232 0.000 1.073 193 L CA 2.624 57.557 54.840 0.156 0.000 0.745 193 L CB -1.513 40.609 42.059 0.105 0.000 0.894 193 L HN 0.948 nan 8.230 nan 0.000 0.432 194 A N -0.659 122.261 122.820 0.166 0.000 1.908 194 A HA -0.258 3.634 4.320 -0.714 0.000 0.218 194 A C 2.113 179.705 177.584 0.014 0.000 1.181 194 A CA 1.963 54.058 52.037 0.096 0.000 0.627 194 A CB -0.719 18.309 19.000 0.047 0.000 0.818 194 A HN 0.659 nan 8.150 nan 0.000 0.445 195 E N 0.265 120.479 120.200 0.022 0.000 2.338 195 E HA -0.111 3.811 4.350 -0.714 0.000 0.197 195 E C 2.072 178.526 176.600 -0.244 0.000 1.007 195 E CA 1.052 57.451 56.400 -0.001 0.000 0.849 195 E CB -0.152 29.628 29.700 0.134 0.000 0.774 195 E HN 0.819 nan 8.360 nan 0.000 0.506 196 S N -0.215 115.212 115.700 -0.454 0.000 2.496 196 S HA -0.132 3.910 4.470 -0.714 0.000 0.224 196 S C 1.812 176.118 174.600 -0.490 0.000 0.996 196 S CA 0.026 57.645 58.200 -0.968 0.000 0.927 196 S CB -0.286 62.543 63.200 -0.618 0.000 0.774 196 S HN 0.368 nan 8.310 nan 0.000 0.524 197 Y N 3.037 123.035 120.300 -0.504 0.000 2.049 197 Y HA -0.005 4.117 4.550 -0.714 0.000 0.277 197 Y C 2.539 178.139 175.900 -0.498 0.000 1.143 197 Y CA 1.649 59.302 58.100 -0.745 0.000 1.115 197 Y CB -1.160 36.747 38.460 -0.922 0.000 0.975 197 Y HN 0.263 nan 8.280 nan 0.000 0.487 198 G N -0.318 108.249 108.800 -0.388 0.000 2.440 198 G HA2 -0.297 3.234 3.960 -0.714 0.000 0.218 198 G HA3 -0.297 3.234 3.960 -0.714 0.000 0.218 198 G C 1.336 176.057 174.900 -0.298 0.000 1.154 198 G CA 1.254 46.136 45.100 -0.363 0.000 0.767 198 G HN 0.436 nan 8.290 nan 0.000 0.552 199 D N 0.045 120.330 120.400 -0.191 0.000 2.117 199 D HA -0.061 4.151 4.640 -0.714 0.000 0.197 199 D C 2.757 178.998 176.300 -0.099 0.000 0.987 199 D CA 1.413 55.368 54.000 -0.075 0.000 0.829 199 D CB -0.519 40.320 40.800 0.066 0.000 0.961 199 D HN 0.232 nan 8.370 nan 0.000 0.460 200 T N 0.289 114.730 114.554 -0.188 0.000 2.777 200 T HA -0.079 3.843 4.350 -0.714 0.000 0.266 200 T C 2.240 176.825 174.700 -0.192 0.000 1.040 200 T CA 0.632 62.660 62.100 -0.121 0.000 1.141 200 T CB -0.283 68.523 68.868 -0.103 0.000 0.868 200 T HN -0.035 nan 8.240 nan 0.000 0.444 201 V N 1.702 121.377 119.914 -0.398 0.000 2.332 201 V HA -0.197 3.495 4.120 -0.714 0.000 0.248 201 V C 2.794 178.759 176.094 -0.215 0.000 1.055 201 V CA 1.546 63.624 62.300 -0.370 0.000 1.038 201 V CB -0.589 30.901 31.823 -0.555 0.000 0.651 201 V HN 0.389 nan 8.190 nan 0.000 0.450 202 Q N -0.366 119.333 119.800 -0.168 0.000 2.084 202 Q HA -0.126 3.786 4.340 -0.714 0.000 0.202 202 Q C 2.363 178.339 176.000 -0.041 0.000 0.978 202 Q CA 1.636 57.385 55.803 -0.089 0.000 0.844 202 Q CB -0.732 27.969 28.738 -0.062 0.000 0.898 202 Q HN 0.591 nan 8.270 nan 0.000 0.426 203 V N 0.928 120.840 119.914 -0.003 0.000 2.295 203 V HA -0.287 3.405 4.120 -0.714 0.000 0.246 203 V C 2.411 178.526 176.094 0.034 0.000 1.049 203 V CA 1.810 64.159 62.300 0.080 0.000 1.024 203 V CB -0.684 31.249 31.823 0.183 0.000 0.648 203 V HN 0.313 nan 8.190 nan 0.000 0.447 204 M N -0.334 119.184 119.600 -0.137 0.000 2.089 204 M HA -0.275 3.776 4.480 -0.714 0.000 0.257 204 M C 2.372 178.518 176.300 -0.256 0.000 1.071 204 M CA 2.059 57.072 55.300 -0.478 0.000 1.096 204 M CB -0.604 31.722 32.600 -0.457 0.000 1.330 204 M HN 0.211 nan 8.290 nan 0.000 0.403 205 R N -0.287 120.128 120.500 -0.142 0.000 2.241 205 R HA -0.101 3.811 4.340 -0.714 0.000 0.224 205 R C 2.141 178.420 176.300 -0.034 0.000 1.101 205 R CA 1.685 57.735 56.100 -0.083 0.000 0.995 205 R CB -0.761 29.498 30.300 -0.068 0.000 0.870 205 R HN 0.575 nan 8.270 nan 0.000 0.463 206 T N -1.691 112.861 114.554 -0.004 0.000 3.088 206 T HA 0.080 4.002 4.350 -0.714 0.000 0.259 206 T C 1.160 175.898 174.700 0.064 0.000 1.122 206 T CA 0.259 62.380 62.100 0.036 0.000 1.095 206 T CB -0.155 68.750 68.868 0.062 0.000 0.930 206 T HN 0.308 nan 8.240 nan 0.000 0.508 207 L N -0.193 121.072 121.223 0.070 0.000 4.625 207 L HA -0.148 3.764 4.340 -0.714 0.000 0.428 207 L C -0.301 176.707 176.870 0.229 0.000 1.129 207 L CA 0.701 55.621 54.840 0.133 0.000 0.978 207 L CB -2.974 39.131 42.059 0.077 0.000 2.043 207 L HN 0.347 nan 8.230 nan 0.000 0.847 208 T N 0.758 115.463 114.554 0.252 0.000 2.821 208 T HA 0.511 4.432 4.350 -0.714 0.000 0.307 208 T C -2.180 172.620 174.700 0.166 0.000 1.034 208 T CA -1.111 61.093 62.100 0.174 0.000 0.953 208 T CB 1.680 70.611 68.868 0.105 0.000 0.968 208 T HN -0.098 nan 8.240 nan 0.000 0.462 209 P HA 0.186 nan 4.420 nan 0.000 0.275 209 P C 0.787 177.978 177.300 -0.183 0.000 1.228 209 P CA -0.432 62.419 63.100 -0.416 0.000 0.786 209 P CB 0.705 32.138 31.700 -0.444 0.000 0.927 210 S N 0.500 116.104 115.700 -0.160 0.000 2.425 210 S HA 0.002 4.043 4.470 -0.714 0.000 0.225 210 S C 0.499 174.857 174.600 -0.403 0.000 1.024 210 S CA 0.656 58.785 58.200 -0.118 0.000 0.951 210 S CB -0.549 62.699 63.200 0.080 0.000 0.796 210 S HN 0.515 nan 8.310 nan 0.000 0.498 211 H N -0.451 118.520 119.070 -0.166 0.000 3.012 211 H HA 0.561 4.689 4.556 -0.715 0.000 0.367 211 H C -1.434 173.803 175.328 -0.151 0.000 1.211 211 H CA -0.897 55.063 56.048 -0.146 0.000 1.139 211 H CB 1.734 31.401 29.762 -0.158 0.000 1.838 211 H HN 0.140 nan 8.280 nan 0.000 0.550 212 I N 2.735 123.298 120.570 -0.010 0.000 2.468 212 I HA 0.262 4.004 4.170 -0.714 0.000 0.285 212 I C -0.301 175.788 176.117 -0.046 0.000 1.039 212 I CA -0.976 60.306 61.300 -0.029 0.000 1.074 212 I CB 1.941 39.904 38.000 -0.063 0.000 1.228 212 I HN 0.233 nan 8.210 nan 0.000 0.436 213 V N 2.001 121.938 119.914 0.038 0.000 2.823 213 V HA 0.610 4.302 4.120 -0.714 0.000 0.312 213 V C -0.870 175.368 176.094 0.240 0.000 1.072 213 V CA -0.735 61.582 62.300 0.028 0.000 0.937 213 V CB 2.244 34.083 31.823 0.026 0.000 1.013 213 V HN 0.339 nan 8.190 nan 0.000 0.430 214 F N 2.954 122.928 119.950 0.039 0.000 2.410 214 F HA 0.535 4.629 4.527 -0.721 0.000 0.348 214 F C 1.126 176.967 175.800 0.068 0.000 1.106 214 F CA -0.645 57.386 58.000 0.052 0.000 1.163 214 F CB 0.283 39.289 39.000 0.010 0.000 1.129 214 F HN 0.842 nan 8.300 nan 0.000 0.516 215 N N 1.855 120.744 118.700 0.315 0.000 2.721 215 N HA -0.190 4.122 4.740 -0.714 0.000 0.249 215 N C 0.970 176.502 175.510 0.036 0.000 1.072 215 N CA 1.345 54.490 53.050 0.158 0.000 0.710 215 N CB -1.213 37.336 38.487 0.102 0.000 0.993 215 N HN 1.059 nan 8.380 nan 0.000 0.547 216 G N -1.431 107.357 108.800 -0.021 0.000 2.254 216 G HA2 -0.305 3.227 3.960 -0.714 0.000 0.225 216 G HA3 -0.305 3.227 3.960 -0.714 0.000 0.225 216 G C -0.091 174.751 174.900 -0.098 0.000 1.003 216 G CA 0.787 45.802 45.100 -0.141 0.000 0.622 216 G HN 0.939 nan 8.290 nan 0.000 0.507 217 K N -0.935 119.440 120.400 -0.042 0.000 2.660 217 K HA 0.561 4.453 4.320 -0.714 0.000 0.285 217 K C -0.644 175.927 176.600 -0.050 0.000 0.997 217 K CA -0.647 55.601 56.287 -0.065 0.000 0.861 217 K CB 1.044 33.499 32.500 -0.076 0.000 1.469 217 K HN 0.450 nan 8.250 nan 0.000 0.395 218 V N 2.017 121.892 119.914 -0.065 0.000 2.557 218 V HA 0.210 3.902 4.120 -0.714 0.000 0.301 218 V C 1.490 177.541 176.094 -0.072 0.000 1.026 218 V CA 1.877 64.132 62.300 -0.074 0.000 1.137 218 V CB -0.011 31.786 31.823 -0.044 0.000 0.917 218 V HN 1.097 nan 8.190 nan 0.000 0.484 219 G N 4.112 112.851 108.800 -0.101 0.000 2.159 219 G HA2 -0.238 3.294 3.960 -0.714 0.000 0.256 219 G HA3 -0.238 3.294 3.960 -0.714 0.000 0.256 219 G C 0.993 175.860 174.900 -0.055 0.000 0.977 219 G CA 0.445 45.488 45.100 -0.095 0.000 0.652 219 G HN 1.379 nan 8.290 nan 0.000 0.531 220 A N -0.463 122.343 122.820 -0.024 0.000 1.986 220 A HA 0.242 4.134 4.320 -0.714 0.000 0.220 220 A C 1.827 179.421 177.584 0.016 0.000 1.171 220 A CA 1.698 53.739 52.037 0.007 0.000 0.640 220 A CB -0.162 18.861 19.000 0.038 0.000 0.811 220 A HN 1.007 nan 8.150 nan 0.000 0.451 221 L N 0.665 121.901 121.223 0.022 0.000 3.108 221 L HA 0.232 4.144 4.340 -0.714 0.000 0.251 221 L C 0.294 177.151 176.870 -0.021 0.000 1.315 221 L CA 0.001 54.855 54.840 0.024 0.000 1.048 221 L CB -0.030 42.082 42.059 0.088 0.000 1.432 221 L HN 0.446 nan 8.230 nan 0.000 0.543 222 T N -4.261 110.261 114.554 -0.053 0.000 2.865 222 T HA 0.797 4.719 4.350 -0.714 0.000 0.294 222 T C 0.588 175.315 174.700 0.044 0.000 1.119 222 T CA 0.090 62.159 62.100 -0.052 0.000 1.007 222 T CB 2.600 71.294 68.868 -0.290 0.000 1.225 222 T HN 0.325 nan 8.240 nan 0.000 0.515 223 G N 1.276 110.151 108.800 0.124 0.000 2.583 223 G HA2 -0.064 3.468 3.960 -0.714 0.000 0.292 223 G HA3 -0.064 3.468 3.960 -0.714 0.000 0.292 223 G C 1.283 176.222 174.900 0.066 0.000 1.203 223 G CA 1.124 46.277 45.100 0.089 0.000 0.987 223 G HN 1.933 nan 8.290 nan 0.000 0.554 224 A N -0.196 122.651 122.820 0.046 0.000 2.131 224 A HA 0.012 3.904 4.320 -0.714 0.000 0.220 224 A C 1.842 179.448 177.584 0.038 0.000 1.158 224 A CA 2.199 54.260 52.037 0.039 0.000 0.665 224 A CB -0.353 18.666 19.000 0.032 0.000 0.795 224 A HN 0.649 nan 8.150 nan 0.000 0.460 225 N N -0.087 118.633 118.700 0.034 0.000 2.235 225 N HA 0.263 4.575 4.740 -0.714 0.000 0.209 225 N C 0.477 175.997 175.510 0.017 0.000 1.122 225 N CA 0.596 53.661 53.050 0.025 0.000 0.845 225 N CB 0.172 38.670 38.487 0.018 0.000 1.004 225 N HN 0.442 nan 8.380 nan 0.000 0.499 226 A N 1.063 123.906 122.820 0.038 0.000 2.547 226 A HA 0.194 4.086 4.320 -0.714 0.000 0.233 226 A C 0.718 178.279 177.584 -0.038 0.000 1.067 226 A CA 0.027 52.090 52.037 0.043 0.000 0.763 226 A CB 0.193 19.257 19.000 0.106 0.000 1.007 226 A HN 0.245 nan 8.150 nan 0.000 0.506 227 L N 0.621 121.764 121.223 -0.133 0.000 2.466 227 L HA 0.495 4.407 4.340 -0.714 0.000 0.257 227 L C 0.906 177.698 176.870 -0.130 0.000 1.189 227 L CA -0.109 54.510 54.840 -0.368 0.000 0.813 227 L CB 0.730 42.330 42.059 -0.764 0.000 1.118 227 L HN 0.915 nan 8.230 nan 0.000 0.471 228 T N -1.403 113.155 114.554 0.007 0.000 2.903 228 T HA 0.877 4.799 4.350 -0.714 0.000 0.299 228 T C -0.668 174.106 174.700 0.124 0.000 1.093 228 T CA -0.631 61.508 62.100 0.066 0.000 1.002 228 T CB 2.303 71.221 68.868 0.084 0.000 1.127 228 T HN 0.878 nan 8.240 nan 0.000 0.488 229 A N 1.458 124.260 122.820 -0.030 0.000 2.557 229 A HA 0.931 4.823 4.320 -0.714 0.000 0.292 229 A C -1.665 175.862 177.584 -0.095 0.000 1.139 229 A CA -1.269 50.734 52.037 -0.056 0.000 0.665 229 A CB 1.430 20.328 19.000 -0.171 0.000 1.285 229 A HN 1.234 nan 8.150 nan 0.000 0.433 230 K N -0.327 120.054 120.400 -0.032 0.000 2.477 230 K HA 0.719 4.611 4.320 -0.714 0.000 0.255 230 K C -0.996 175.642 176.600 0.062 0.000 0.952 230 K CA -0.883 55.406 56.287 0.003 0.000 0.826 230 K CB 1.725 34.245 32.500 0.033 0.000 1.331 230 K HN 0.427 nan 8.250 nan 0.000 0.437 231 V N 1.946 121.910 119.914 0.083 0.000 2.681 231 V HA 0.086 3.778 4.120 -0.714 0.000 0.306 231 V C 1.472 177.619 176.094 0.089 0.000 1.077 231 V CA 2.142 64.513 62.300 0.118 0.000 1.224 231 V CB 0.079 31.959 31.823 0.095 0.000 0.879 231 V HN 1.115 nan 8.190 nan 0.000 0.494 232 G N 3.378 112.226 108.800 0.079 0.000 2.175 232 G HA2 -0.226 3.306 3.960 -0.714 0.000 0.244 232 G HA3 -0.226 3.306 3.960 -0.714 0.000 0.244 232 G C 0.088 175.024 174.900 0.060 0.000 0.982 232 G CA 0.305 45.434 45.100 0.048 0.000 0.641 232 G HN 0.762 nan 8.290 nan 0.000 0.527 233 E N 0.534 120.793 120.200 0.099 0.000 2.191 233 E HA 0.602 4.524 4.350 -0.714 0.000 0.274 233 E C -0.459 176.197 176.600 0.094 0.000 0.948 233 E CA -0.384 56.082 56.400 0.109 0.000 0.802 233 E CB 0.973 30.753 29.700 0.134 0.000 1.137 233 E HN 0.077 nan 8.360 nan 0.000 0.397 234 T N 2.778 117.354 114.554 0.038 0.000 2.767 234 T HA 0.365 4.287 4.350 -0.714 0.000 0.284 234 T C -0.521 174.224 174.700 0.076 0.000 0.973 234 T CA -0.678 61.406 62.100 -0.026 0.000 0.996 234 T CB 0.884 69.638 68.868 -0.191 0.000 0.927 234 T HN 0.352 nan 8.240 nan 0.000 0.456 235 V N 2.412 122.389 119.914 0.105 0.000 2.715 235 V HA 0.827 4.519 4.120 -0.714 0.000 0.310 235 V C -0.642 175.498 176.094 0.076 0.000 1.054 235 V CA -1.271 61.114 62.300 0.142 0.000 0.928 235 V CB 1.566 33.559 31.823 0.283 0.000 1.007 235 V HN 0.714 nan 8.190 nan 0.000 0.437 236 L N 5.060 126.268 121.223 -0.025 0.000 2.296 236 L HA 0.649 4.561 4.340 -0.714 0.000 0.286 236 L C -0.823 176.013 176.870 -0.056 0.000 1.023 236 L CA -0.198 54.560 54.840 -0.137 0.000 0.812 236 L CB 1.095 42.797 42.059 -0.595 0.000 1.223 236 L HN 0.754 nan 8.230 nan 0.000 0.421 237 L N 7.023 128.257 121.223 0.018 0.000 2.277 237 L HA 0.478 4.390 4.340 -0.714 0.000 0.284 237 L C -0.482 176.447 176.870 0.098 0.000 1.028 237 L CA -0.353 54.510 54.840 0.038 0.000 0.835 237 L CB 1.135 43.185 42.059 -0.015 0.000 1.215 237 L HN 0.585 nan 8.230 nan 0.000 0.425 238 I N 2.521 123.122 120.570 0.052 0.000 2.342 238 I HA 0.224 3.966 4.170 -0.714 0.000 0.291 238 I C -0.327 175.842 176.117 0.086 0.000 1.010 238 I CA -0.272 61.065 61.300 0.063 0.000 1.308 238 I CB 0.922 38.916 38.000 -0.009 0.000 1.400 238 I HN 0.545 nan 8.210 nan 0.000 0.488 239 H N 4.410 123.509 119.070 0.048 0.000 2.658 239 H HA 0.456 4.590 4.556 -0.705 0.000 0.337 239 H C -0.734 174.560 175.328 -0.057 0.000 1.009 239 H CA -0.431 55.623 56.048 0.011 0.000 1.231 239 H CB 1.265 31.091 29.762 0.108 0.000 1.508 239 H HN 0.647 nan 8.280 nan 0.000 0.517 240 S N 4.459 120.101 115.700 -0.097 0.000 2.532 240 S HA 0.463 4.505 4.470 -0.714 0.000 0.301 240 S C -0.805 173.696 174.600 -0.165 0.000 1.083 240 S CA -0.991 57.137 58.200 -0.121 0.000 1.025 240 S CB 2.329 65.406 63.200 -0.205 0.000 1.056 240 S HN 0.609 nan 8.310 nan 0.000 0.494 241 Q N 0.840 120.551 119.800 -0.148 0.000 2.483 241 Q HA 0.481 4.393 4.340 -0.714 0.000 0.245 241 Q C 0.017 175.922 176.000 -0.158 0.000 0.902 241 Q CA -0.402 55.290 55.803 -0.184 0.000 0.767 241 Q CB 1.545 30.226 28.738 -0.095 0.000 1.341 241 Q HN 0.961 nan 8.270 nan 0.000 0.453 242 A N 3.146 125.849 122.820 -0.195 0.000 2.167 242 A HA -0.032 3.859 4.320 -0.714 0.000 0.214 242 A C 1.207 178.775 177.584 -0.026 0.000 1.151 242 A CA 1.509 53.480 52.037 -0.111 0.000 0.735 242 A CB 0.153 19.077 19.000 -0.127 0.000 0.802 242 A HN 0.615 nan 8.150 nan 0.000 0.467 243 N N -1.797 116.890 118.700 -0.022 0.000 2.325 243 N HA 0.142 4.453 4.740 -0.714 0.000 0.220 243 N C 0.226 175.760 175.510 0.039 0.000 1.176 243 N CA 0.050 53.121 53.050 0.035 0.000 0.861 243 N CB 0.522 39.061 38.487 0.087 0.000 1.230 243 N HN 0.335 nan 8.380 nan 0.000 0.479 244 R N 0.220 120.728 120.500 0.013 0.000 2.698 244 R HA 0.268 4.180 4.340 -0.714 0.000 0.275 244 R C -1.490 174.790 176.300 -0.034 0.000 1.001 244 R CA -0.651 55.462 56.100 0.022 0.000 0.896 244 R CB 0.996 31.335 30.300 0.066 0.000 1.218 244 R HN 0.032 nan 8.270 nan 0.000 0.462 245 D N 1.296 121.674 120.400 -0.038 0.000 2.399 245 D HA 0.129 4.341 4.640 -0.714 0.000 0.241 245 D C -0.154 176.087 176.300 -0.100 0.000 1.133 245 D CA 0.632 54.541 54.000 -0.151 0.000 0.890 245 D CB 1.638 42.405 40.800 -0.055 0.000 1.201 245 D HN 0.414 nan 8.370 nan 0.000 0.432 246 T N -0.337 114.091 114.554 -0.211 0.000 2.841 246 T HA 0.545 4.467 4.350 -0.714 0.000 0.296 246 T C -1.377 173.260 174.700 -0.104 0.000 1.166 246 T CA -1.000 61.042 62.100 -0.096 0.000 1.007 246 T CB 1.136 69.963 68.868 -0.068 0.000 1.253 246 T HN 0.501 nan 8.240 nan 0.000 0.511 247 R N 1.874 122.337 120.500 -0.062 0.000 2.585 247 R HA 0.402 4.314 4.340 -0.714 0.000 0.278 247 R C -3.136 172.970 176.300 -0.325 0.000 1.663 247 R CA -1.799 54.272 56.100 -0.049 0.000 1.592 247 R CB 0.604 30.977 30.300 0.123 0.000 1.200 247 R HN 0.314 nan 8.270 nan 0.000 0.611 248 P HA 0.019 nan 4.420 nan 0.000 0.267 248 P C -1.032 175.567 177.300 -1.169 0.000 1.200 248 P CA 0.216 62.711 63.100 -1.008 0.000 0.772 248 P CB 0.420 31.369 31.700 -1.251 0.000 0.855 249 H N 0.982 119.507 119.070 -0.908 0.000 3.026 249 H HA 0.517 4.641 4.556 -0.720 0.000 0.352 249 H C -1.791 173.419 175.328 -0.197 0.000 1.090 249 H CA -0.859 54.869 56.048 -0.534 0.000 1.268 249 H CB 0.826 30.484 29.762 -0.173 0.000 1.816 249 H HN 0.193 nan 8.280 nan 0.000 0.518 250 L N 6.760 127.895 121.223 -0.146 0.000 2.283 250 L HA 0.426 4.338 4.340 -0.714 0.000 0.281 250 L C -0.977 175.973 176.870 0.132 0.000 1.033 250 L CA -0.242 54.685 54.840 0.145 0.000 0.848 250 L CB 0.187 42.304 42.059 0.097 0.000 1.226 250 L HN 0.617 nan 8.230 nan 0.000 0.429 251 I N 6.183 126.975 120.570 0.370 0.000 2.587 251 I HA 0.220 3.961 4.170 -0.714 0.000 0.284 251 I C 1.403 177.693 176.117 0.290 0.000 1.134 251 I CA 1.019 62.531 61.300 0.354 0.000 1.410 251 I CB 0.255 38.427 38.000 0.287 0.000 1.392 251 I HN 0.920 nan 8.210 nan 0.000 0.545 252 G N 4.151 113.070 108.800 0.199 0.000 2.194 252 G HA2 -0.162 3.369 3.960 -0.714 0.000 0.236 252 G HA3 -0.162 3.369 3.960 -0.714 0.000 0.236 252 G C 0.283 175.374 174.900 0.318 0.000 0.987 252 G CA -0.174 45.047 45.100 0.202 0.000 0.635 252 G HN 0.986 nan 8.290 nan 0.000 0.520 253 G N -1.423 107.422 108.800 0.074 0.000 3.195 253 G HA2 0.756 4.288 3.960 -0.714 0.000 0.217 253 G HA3 0.756 4.288 3.960 -0.714 0.000 0.217 253 G C -0.943 173.558 174.900 -0.665 0.000 1.166 253 G CA 0.006 44.949 45.100 -0.263 0.000 0.812 253 G HN 0.673 nan 8.290 nan 0.000 0.617 254 H N -2.459 116.177 119.070 -0.722 0.000 2.948 254 H HA 0.547 4.674 4.556 -0.715 0.000 0.315 254 H C -0.059 175.089 175.328 -0.301 0.000 1.360 254 H CA -0.061 55.803 56.048 -0.306 0.000 1.125 254 H CB 1.640 31.335 29.762 -0.112 0.000 1.844 254 H HN 0.797 nan 8.280 nan 0.000 0.529 255 G N 0.315 109.083 108.800 -0.053 0.000 2.404 255 G HA2 0.151 3.683 3.960 -0.714 0.000 0.316 255 G HA3 0.151 3.683 3.960 -0.714 0.000 0.316 255 G C -0.174 174.569 174.900 -0.261 0.000 1.074 255 G CA -0.339 44.523 45.100 -0.397 0.000 0.989 255 G HN 0.565 nan 8.290 nan 0.000 0.430 256 D N 2.042 122.343 120.400 -0.166 0.000 2.097 256 D HA -0.043 4.169 4.640 -0.714 0.000 0.195 256 D C -0.040 175.811 176.300 -0.748 0.000 0.989 256 D CA 1.202 54.975 54.000 -0.378 0.000 0.827 256 D CB 0.235 40.873 40.800 -0.270 0.000 0.966 256 D HN 0.573 nan 8.370 nan 0.000 0.456 257 W N -0.210 120.932 121.300 -0.263 0.000 2.830 257 W HA 0.486 4.715 4.660 -0.718 0.000 0.335 257 W C -1.220 174.973 176.519 -0.543 0.000 1.043 257 W CA -0.710 56.383 57.345 -0.420 0.000 1.239 257 W CB 1.704 30.916 29.460 -0.414 0.000 1.378 257 W HN -0.459 nan 8.180 nan 0.000 0.456 258 V N 2.939 122.618 119.914 -0.391 0.000 2.638 258 V HA 0.394 4.086 4.120 -0.714 0.000 0.306 258 V C -0.865 175.034 176.094 -0.325 0.000 1.052 258 V CA -0.925 61.140 62.300 -0.393 0.000 0.885 258 V CB 1.952 33.442 31.823 -0.555 0.000 0.999 258 V HN 0.525 nan 8.190 nan 0.000 0.424 259 W N 4.214 125.504 121.300 -0.017 0.000 2.296 259 W HA 0.300 4.529 4.660 -0.720 0.000 0.333 259 W C 1.247 177.754 176.519 -0.021 0.000 0.931 259 W CA -0.367 56.986 57.345 0.014 0.000 1.538 259 W CB 1.010 30.508 29.460 0.063 0.000 1.417 259 W HN 0.983 nan 8.180 nan 0.000 0.380 260 E N -0.067 120.222 120.200 0.149 0.000 2.150 260 E HA -0.192 3.729 4.350 -0.714 0.000 0.193 260 E C 1.650 178.316 176.600 0.111 0.000 0.985 260 E CA 1.959 58.460 56.400 0.169 0.000 0.814 260 E CB -0.226 29.610 29.700 0.227 0.000 0.752 260 E HN 0.183 nan 8.360 nan 0.000 0.466 261 T N -2.991 111.612 114.554 0.082 0.000 3.118 261 T HA 0.241 4.163 4.350 -0.714 0.000 0.260 261 T C 1.565 176.212 174.700 -0.088 0.000 1.139 261 T CA 0.322 62.428 62.100 0.009 0.000 1.085 261 T CB 0.075 68.956 68.868 0.021 0.000 0.934 261 T HN 0.493 nan 8.240 nan 0.000 0.518 262 G N 1.740 110.496 108.800 -0.075 0.000 2.160 262 G HA2 -0.207 3.325 3.960 -0.714 0.000 0.251 262 G HA3 -0.207 3.325 3.960 -0.714 0.000 0.251 262 G C -0.193 174.328 174.900 -0.632 0.000 1.008 262 G CA -0.100 44.820 45.100 -0.299 0.000 0.724 262 G HN 0.570 nan 8.290 nan 0.000 0.514 263 K N 0.123 120.271 120.400 -0.420 0.000 2.507 263 K HA 0.479 4.371 4.320 -0.714 0.000 0.253 263 K C 0.475 176.913 176.600 -0.270 0.000 0.969 263 K CA -1.177 54.836 56.287 -0.456 0.000 0.908 263 K CB 0.686 33.040 32.500 -0.243 0.000 1.127 263 K HN -0.010 nan 8.250 nan 0.000 0.437 264 F N 0.962 120.719 119.950 -0.322 0.000 2.494 264 F HA -0.102 3.999 4.527 -0.711 0.000 0.298 264 F C 1.950 177.699 175.800 -0.087 0.000 1.106 264 F CA 0.570 58.304 58.000 -0.444 0.000 1.452 264 F CB -0.673 38.011 39.000 -0.525 0.000 1.085 264 F HN 0.602 nan 8.300 nan 0.000 0.569 265 A N -0.775 122.123 122.820 0.130 0.000 2.235 265 A HA -0.002 3.889 4.320 -0.714 0.000 0.208 265 A C 0.968 178.646 177.584 0.157 0.000 1.172 265 A CA 0.191 52.306 52.037 0.131 0.000 0.786 265 A CB -0.645 18.411 19.000 0.092 0.000 0.804 265 A HN 0.169 nan 8.150 nan 0.000 0.479 266 N N 1.007 119.839 118.700 0.219 0.000 2.456 266 N HA 0.371 4.683 4.740 -0.714 0.000 0.296 266 N C -3.081 172.613 175.510 0.306 0.000 1.102 266 N CA -1.449 51.733 53.050 0.221 0.000 0.924 266 N CB 0.936 39.544 38.487 0.202 0.000 1.186 266 N HN 0.033 nan 8.380 nan 0.000 0.492 267 P HA 0.217 nan 4.420 nan 0.000 0.271 267 P C -2.459 174.813 177.300 -0.046 0.000 1.216 267 P CA -0.858 62.293 63.100 0.085 0.000 0.776 267 P CB -0.094 31.628 31.700 0.037 0.000 0.881 268 P HA 0.218 nan 4.420 nan 0.000 0.276 268 P C -0.463 176.741 177.300 -0.160 0.000 1.252 268 P CA -0.270 62.453 63.100 -0.628 0.000 0.802 268 P CB 0.950 31.834 31.700 -1.359 0.000 1.035 269 Q N 0.309 120.017 119.800 -0.154 0.000 2.214 269 Q HA 0.388 4.299 4.340 -0.714 0.000 0.251 269 Q C 0.293 176.198 176.000 -0.159 0.000 0.936 269 Q CA -0.672 55.083 55.803 -0.079 0.000 0.894 269 Q CB 1.693 30.384 28.738 -0.077 0.000 1.252 269 Q HN 0.455 nan 8.270 nan 0.000 0.448 270 R N 0.289 120.633 120.500 -0.260 0.000 2.787 270 R HA 0.402 4.313 4.340 -0.714 0.000 0.271 270 R C -0.766 175.315 176.300 -0.364 0.000 0.993 270 R CA -0.605 55.162 56.100 -0.555 0.000 0.993 270 R CB 1.014 30.737 30.300 -0.962 0.000 1.155 270 R HN 0.523 nan 8.270 nan 0.000 0.486 271 D N 0.127 120.295 120.400 -0.387 0.000 3.041 271 D HA -0.151 4.061 4.640 -0.714 0.000 0.220 271 D C -0.237 176.032 176.300 -0.051 0.000 1.157 271 D CA 0.962 54.822 54.000 -0.235 0.000 0.876 271 D CB -1.114 39.546 40.800 -0.232 0.000 1.107 271 D HN 0.476 nan 8.370 nan 0.000 0.422 272 L N 0.953 122.149 121.223 -0.046 0.000 2.461 272 L HA 0.043 3.954 4.340 -0.714 0.000 0.272 272 L C 2.239 179.219 176.870 0.183 0.000 1.197 272 L CA 0.367 55.255 54.840 0.081 0.000 0.836 272 L CB 0.421 42.546 42.059 0.110 0.000 1.105 272 L HN 0.124 nan 8.230 nan 0.000 0.477 273 E N 0.488 120.779 120.200 0.151 0.000 2.099 273 E HA 0.028 3.950 4.350 -0.714 0.000 0.191 273 E C -0.122 176.466 176.600 -0.020 0.000 0.962 273 E CA 0.414 56.824 56.400 0.017 0.000 0.826 273 E CB 0.352 30.099 29.700 0.077 0.000 0.788 273 E HN 0.604 nan 8.360 nan 0.000 0.461 274 T N 1.023 115.677 114.554 0.166 0.000 2.886 274 T HA 0.448 4.370 4.350 -0.714 0.000 0.292 274 T C -1.318 173.548 174.700 0.276 0.000 1.012 274 T CA -0.859 61.304 62.100 0.105 0.000 0.982 274 T CB 1.023 69.927 68.868 0.060 0.000 1.018 274 T HN 0.365 nan 8.240 nan 0.000 0.451 275 W N 1.494 122.827 121.300 0.054 0.000 3.075 275 W HA 0.874 5.099 4.660 -0.726 0.000 0.334 275 W C -1.393 175.232 176.519 0.177 0.000 1.288 275 W CA -1.353 56.043 57.345 0.084 0.000 1.095 275 W CB 0.684 30.177 29.460 0.056 0.000 1.564 275 W HN 0.456 nan 8.180 nan 0.000 0.629 276 F N 2.415 122.474 119.950 0.182 0.000 2.562 276 F HA 0.472 5.008 4.527 0.014 0.000 0.319 276 F C -1.161 174.684 175.800 0.075 0.000 1.154 276 F CA -1.961 56.073 58.000 0.056 0.000 0.931 276 F CB 0.929 39.958 39.000 0.050 0.000 1.198 276 F HN 0.116 nan 8.300 nan 0.000 0.444 277 I N 6.091 126.408 120.570 -0.422 0.000 2.312 277 I HA 0.357 4.099 4.170 -0.714 0.000 0.290 277 I C 0.213 175.986 176.117 -0.574 0.000 1.008 277 I CA -0.580 60.519 61.300 -0.336 0.000 1.226 277 I CB 1.131 39.020 38.000 -0.184 0.000 1.371 277 I HN 0.522 nan 8.210 nan 0.000 0.468 278 R N 3.383 123.640 120.500 -0.405 0.000 2.490 278 R HA 0.385 4.297 4.340 -0.714 0.000 0.280 278 R C 0.779 176.969 176.300 -0.185 0.000 1.077 278 R CA -0.299 55.605 56.100 -0.327 0.000 1.065 278 R CB 0.477 30.697 30.300 -0.134 0.000 1.003 278 R HN 0.811 nan 8.270 nan 0.000 0.470 279 G N 0.419 109.138 108.800 -0.134 0.000 2.305 279 G HA2 0.312 3.843 3.960 -0.714 0.000 0.243 279 G HA3 0.312 3.843 3.960 -0.714 0.000 0.243 279 G C 0.829 175.718 174.900 -0.019 0.000 1.288 279 G CA 0.255 45.317 45.100 -0.063 0.000 0.901 279 G HN 0.811 nan 8.290 nan 0.000 0.516 280 G N 0.313 109.113 108.800 -0.001 0.000 2.132 280 G HA2 0.083 3.614 3.960 -0.714 0.000 0.228 280 G HA3 0.083 3.614 3.960 -0.714 0.000 0.228 280 G C 0.395 175.359 174.900 0.106 0.000 1.000 280 G CA 0.814 45.965 45.100 0.085 0.000 0.693 280 G HN 2.141 nan 8.290 nan 0.000 0.515 281 S N -1.579 114.122 115.700 0.002 0.000 2.638 281 S HA 0.964 5.006 4.470 -0.714 0.000 0.274 281 S C -0.385 174.172 174.600 -0.071 0.000 1.157 281 S CA 0.208 58.400 58.200 -0.015 0.000 0.826 281 S CB 2.179 65.356 63.200 -0.039 0.000 1.139 281 S HN 1.977 nan 8.310 nan 0.000 0.474 282 A N 0.021 122.785 122.820 -0.093 0.000 2.365 282 A HA 0.961 4.852 4.320 -0.714 0.000 0.318 282 A C 0.172 177.705 177.584 -0.085 0.000 1.091 282 A CA -0.407 51.580 52.037 -0.084 0.000 0.763 282 A CB 1.201 20.136 19.000 -0.107 0.000 1.248 282 A HN 1.616 nan 8.150 nan 0.000 0.442 283 G N -0.698 108.109 108.800 0.013 0.000 2.714 283 G HA2 0.843 4.375 3.960 -0.714 0.000 0.292 283 G HA3 0.843 4.375 3.960 -0.714 0.000 0.292 283 G C -0.768 174.210 174.900 0.131 0.000 1.308 283 G CA -0.144 44.993 45.100 0.061 0.000 0.964 283 G HN 1.797 nan 8.290 nan 0.000 0.484 284 A N -1.108 121.824 122.820 0.187 0.000 2.455 284 A HA 0.923 4.815 4.320 -0.714 0.000 0.300 284 A C -0.483 177.245 177.584 0.240 0.000 1.040 284 A CA -0.002 52.177 52.037 0.235 0.000 0.697 284 A CB 1.615 20.778 19.000 0.273 0.000 1.265 284 A HN 2.144 nan 8.150 nan 0.000 0.407 285 A N 1.783 124.679 122.820 0.128 0.000 2.414 285 A HA 0.786 4.678 4.320 -0.714 0.000 0.306 285 A C -1.094 176.514 177.584 0.041 0.000 1.054 285 A CA -0.423 51.575 52.037 -0.065 0.000 0.724 285 A CB 0.973 19.712 19.000 -0.435 0.000 1.267 285 A HN 0.862 nan 8.150 nan 0.000 0.418 286 L N 1.761 123.019 121.223 0.059 0.000 2.317 286 L HA 0.615 4.527 4.340 -0.714 0.000 0.281 286 L C -0.995 175.912 176.870 0.061 0.000 1.024 286 L CA -0.671 54.226 54.840 0.095 0.000 0.810 286 L CB 1.600 43.772 42.059 0.189 0.000 1.240 286 L HN 0.780 nan 8.230 nan 0.000 0.427 287 Y N 1.055 121.272 120.300 -0.139 0.000 2.441 287 Y HA 0.392 4.515 4.550 -0.711 0.000 0.334 287 Y C -0.726 174.984 175.900 -0.316 0.000 1.061 287 Y CA -0.806 57.133 58.100 -0.269 0.000 1.032 287 Y CB 2.137 40.356 38.460 -0.402 0.000 1.266 287 Y HN 0.465 nan 8.280 nan 0.000 0.441 288 T N 7.207 121.211 114.554 -0.917 0.000 2.743 288 T HA 0.386 4.308 4.350 -0.714 0.000 0.292 288 T C -0.591 173.519 174.700 -0.984 0.000 0.972 288 T CA -0.222 61.472 62.100 -0.677 0.000 0.967 288 T CB -0.252 68.396 68.868 -0.367 0.000 0.926 288 T HN 0.351 nan 8.240 nan 0.000 0.459 289 F N 2.451 122.141 119.950 -0.432 0.000 2.518 289 F HA 0.258 4.357 4.527 -0.713 0.000 0.359 289 F C 1.748 177.459 175.800 -0.149 0.000 1.118 289 F CA 0.128 57.978 58.000 -0.250 0.000 1.287 289 F CB 0.826 39.793 39.000 -0.054 0.000 1.132 289 F HN 0.475 nan 8.300 nan 0.000 0.587 290 K N 0.656 121.139 120.400 0.139 0.000 2.538 290 K HA 0.161 4.053 4.320 -0.714 0.000 0.215 290 K C -0.282 176.359 176.600 0.068 0.000 1.345 290 K CA 0.039 56.360 56.287 0.057 0.000 0.985 290 K CB 0.972 33.463 32.500 -0.015 0.000 1.116 290 K HN 0.532 nan 8.250 nan 0.000 0.582 291 Q N 1.246 121.173 119.800 0.213 0.000 2.372 291 Q HA 0.378 4.289 4.340 -0.714 0.000 0.273 291 Q C -2.739 173.462 176.000 0.336 0.000 1.078 291 Q CA -1.946 53.929 55.803 0.121 0.000 0.806 291 Q CB 2.735 31.429 28.738 -0.074 0.000 1.332 291 Q HN -0.027 nan 8.270 nan 0.000 0.435 292 P HA 0.562 nan 4.420 nan 0.000 0.278 292 P C 0.005 177.477 177.300 0.287 0.000 1.266 292 P CA 0.273 63.540 63.100 0.277 0.000 0.807 292 P CB 1.467 33.302 31.700 0.226 0.000 1.094 293 G N -1.138 107.782 108.800 0.200 0.000 2.265 293 G HA2 0.053 3.585 3.960 -0.714 0.000 0.246 293 G HA3 0.053 3.585 3.960 -0.714 0.000 0.246 293 G C -1.766 173.182 174.900 0.080 0.000 1.299 293 G CA -0.213 44.949 45.100 0.102 0.000 1.117 293 G HN 0.612 nan 8.290 nan 0.000 0.485 294 V N 0.618 120.508 119.914 -0.039 0.000 2.540 294 V HA 0.807 4.499 4.120 -0.714 0.000 0.302 294 V C -1.183 174.868 176.094 -0.072 0.000 1.035 294 V CA -0.761 61.538 62.300 -0.002 0.000 0.873 294 V CB 1.314 33.085 31.823 -0.086 0.000 0.992 294 V HN 0.753 nan 8.190 nan 0.000 0.428 295 Y N 3.310 123.664 120.300 0.090 0.000 2.549 295 Y HA 0.803 4.924 4.550 -0.715 0.000 0.339 295 Y C 0.392 176.398 175.900 0.177 0.000 1.053 295 Y CA -0.572 57.629 58.100 0.169 0.000 1.105 295 Y CB 2.181 40.807 38.460 0.277 0.000 1.258 295 Y HN 0.703 nan 8.280 nan 0.000 0.478 296 A N 1.750 124.788 122.820 0.363 0.000 2.318 296 A HA 0.546 4.438 4.320 -0.714 0.000 0.324 296 A C -2.105 175.707 177.584 0.381 0.000 1.170 296 A CA -0.552 51.698 52.037 0.356 0.000 0.810 296 A CB 0.211 19.362 19.000 0.252 0.000 1.198 296 A HN 0.664 nan 8.150 nan 0.000 0.484 297 Y N 4.622 125.072 120.300 0.251 0.000 2.356 297 Y HA 0.577 4.701 4.550 -0.711 0.000 0.334 297 Y C -0.979 175.086 175.900 0.275 0.000 0.958 297 Y CA -1.266 56.968 58.100 0.225 0.000 1.196 297 Y CB 0.894 39.479 38.460 0.208 0.000 1.137 297 Y HN 0.745 nan 8.280 nan 0.000 0.485 298 L N 2.897 123.995 121.223 -0.208 0.000 2.491 298 L HA 0.570 4.482 4.340 -0.714 0.000 0.254 298 L C -1.176 175.569 176.870 -0.209 0.000 1.048 298 L CA -1.441 53.307 54.840 -0.154 0.000 0.855 298 L CB 0.955 42.868 42.059 -0.242 0.000 1.466 298 L HN 0.538 nan 8.230 nan 0.000 0.409 299 N N 0.382 119.000 118.700 -0.137 0.000 2.442 299 N HA 0.054 4.366 4.740 -0.714 0.000 0.265 299 N C 0.081 175.512 175.510 -0.132 0.000 1.138 299 N CA 0.237 53.214 53.050 -0.122 0.000 0.956 299 N CB 0.158 38.603 38.487 -0.071 0.000 1.067 299 N HN 0.781 nan 8.380 nan 0.000 0.474 300 H N 3.165 122.144 119.070 -0.153 0.000 2.645 300 H HA 0.060 4.186 4.556 -0.717 0.000 0.300 300 H C -0.384 174.893 175.328 -0.085 0.000 1.065 300 H CA -0.011 55.952 56.048 -0.141 0.000 1.173 300 H CB -0.152 29.487 29.762 -0.206 0.000 1.383 300 H HN 0.517 nan 8.280 nan 0.000 0.566 301 N N 1.482 120.190 118.700 0.014 0.000 2.469 301 N HA -0.003 4.309 4.740 -0.714 0.000 0.239 301 N C 1.083 176.563 175.510 -0.050 0.000 1.053 301 N CA -0.203 52.853 53.050 0.010 0.000 0.937 301 N CB 0.428 38.922 38.487 0.013 0.000 1.163 301 N HN 0.331 nan 8.380 nan 0.000 0.509 302 L N 3.648 124.837 121.223 -0.056 0.000 2.265 302 L HA -0.111 3.801 4.340 -0.714 0.000 0.215 302 L C 1.904 178.826 176.870 0.087 0.000 1.117 302 L CA 0.821 55.660 54.840 -0.001 0.000 0.782 302 L CB -0.142 41.910 42.059 -0.012 0.000 0.914 302 L HN 0.574 nan 8.230 nan 0.000 0.441 303 I N -0.303 120.281 120.570 0.023 0.000 2.202 303 I HA -0.232 3.510 4.170 -0.714 0.000 0.242 303 I C 2.394 178.504 176.117 -0.011 0.000 1.091 303 I CA 1.271 62.581 61.300 0.017 0.000 1.368 303 I CB -0.317 37.681 38.000 -0.003 0.000 1.058 303 I HN 0.249 nan 8.210 nan 0.000 0.410 304 E N 1.137 121.313 120.200 -0.040 0.000 2.110 304 E HA -0.203 3.719 4.350 -0.714 0.000 0.193 304 E C 2.310 178.824 176.600 -0.144 0.000 0.988 304 E CA 1.309 57.663 56.400 -0.077 0.000 0.804 304 E CB -0.151 29.512 29.700 -0.061 0.000 0.745 304 E HN 0.534 nan 8.360 nan 0.000 0.458 305 A N 0.697 123.411 122.820 -0.177 0.000 1.840 305 A HA -0.098 3.794 4.320 -0.714 0.000 0.214 305 A C 1.835 179.192 177.584 -0.379 0.000 1.198 305 A CA 1.037 52.859 52.037 -0.358 0.000 0.608 305 A CB -0.626 18.094 19.000 -0.466 0.000 0.839 305 A HN 0.150 nan 8.150 nan 0.000 0.443 306 F N -0.218 119.642 119.950 -0.150 0.000 2.270 306 F HA 0.048 4.145 4.527 -0.715 0.000 0.295 306 F C 2.531 178.274 175.800 -0.096 0.000 1.087 306 F CA 1.156 59.087 58.000 -0.116 0.000 1.365 306 F CB 0.107 39.048 39.000 -0.099 0.000 1.056 306 F HN 0.150 nan 8.300 nan 0.000 0.506 307 E N -0.010 120.239 120.200 0.082 0.000 2.102 307 E HA 0.073 3.995 4.350 -0.714 0.000 0.190 307 E C 2.231 178.808 176.600 -0.039 0.000 0.971 307 E CA 0.807 57.218 56.400 0.018 0.000 0.821 307 E CB -0.133 29.569 29.700 0.003 0.000 0.777 307 E HN 0.367 nan 8.360 nan 0.000 0.460 308 L N -1.127 120.053 121.223 -0.072 0.000 2.513 308 L HA 0.254 4.165 4.340 -0.714 0.000 0.222 308 L C 1.412 178.221 176.870 -0.101 0.000 1.096 308 L CA 0.664 55.443 54.840 -0.102 0.000 0.857 308 L CB 0.335 42.330 42.059 -0.106 0.000 1.026 308 L HN 0.258 nan 8.230 nan 0.000 0.469 309 G N -0.087 108.618 108.800 -0.159 0.000 2.227 309 G HA2 -0.167 3.365 3.960 -0.714 0.000 0.168 309 G HA3 -0.167 3.365 3.960 -0.714 0.000 0.168 309 G C 0.430 175.081 174.900 -0.415 0.000 1.006 309 G CA -0.154 44.817 45.100 -0.215 0.000 0.684 309 G HN 0.289 nan 8.290 nan 0.000 0.489 310 A N 0.310 122.829 122.820 -0.502 0.000 3.091 310 A HA 0.881 4.772 4.320 -0.714 0.000 0.264 310 A C 0.661 177.548 177.584 -1.162 0.000 1.673 310 A CA 1.207 52.699 52.037 -0.908 0.000 1.362 310 A CB -0.761 17.947 19.000 -0.486 0.000 1.137 310 A HN 2.112 nan 8.150 nan 0.000 0.617 311 A N 0.221 122.329 122.820 -1.186 0.000 2.555 311 A HA 0.775 4.667 4.320 -0.714 0.000 0.297 311 A C -0.082 177.317 177.584 -0.309 0.000 1.060 311 A CA 0.100 51.748 52.037 -0.648 0.000 0.710 311 A CB 0.756 19.395 19.000 -0.600 0.000 1.282 311 A HN 1.507 nan 8.150 nan 0.000 0.399 312 G N -0.155 108.700 108.800 0.092 0.000 3.015 312 G HA2 0.724 4.255 3.960 -0.714 0.000 0.281 312 G HA3 0.724 4.255 3.960 -0.714 0.000 0.281 312 G C -1.183 173.823 174.900 0.176 0.000 1.386 312 G CA -0.549 44.614 45.100 0.104 0.000 0.959 312 G HN 0.848 nan 8.290 nan 0.000 0.522 313 H N -1.362 117.795 119.070 0.144 0.000 2.690 313 H HA 0.548 4.675 4.556 -0.714 0.000 0.368 313 H C -0.785 174.608 175.328 0.108 0.000 1.150 313 H CA -0.696 55.432 56.048 0.134 0.000 1.174 313 H CB 2.724 32.539 29.762 0.089 0.000 1.684 313 H HN 0.197 nan 8.280 nan 0.000 0.538 314 I N 2.236 122.970 120.570 0.272 0.000 2.436 314 I HA 0.226 3.967 4.170 -0.714 0.000 0.289 314 I C -0.526 175.672 176.117 0.133 0.000 1.010 314 I CA -0.640 60.745 61.300 0.141 0.000 1.098 314 I CB 1.945 40.019 38.000 0.122 0.000 1.266 314 I HN 0.309 nan 8.210 nan 0.000 0.434 315 K N 6.140 126.572 120.400 0.052 0.000 2.263 315 K HA 0.600 4.492 4.320 -0.714 0.000 0.272 315 K C -1.360 175.230 176.600 -0.018 0.000 1.033 315 K CA -0.434 55.881 56.287 0.045 0.000 0.884 315 K CB 1.246 33.772 32.500 0.043 0.000 1.107 315 K HN 0.433 nan 8.250 nan 0.000 0.460 316 V N 4.483 124.399 119.914 0.003 0.000 2.448 316 V HA 0.282 3.974 4.120 -0.714 0.000 0.295 316 V C -0.255 175.857 176.094 0.029 0.000 1.025 316 V CA -0.949 61.304 62.300 -0.079 0.000 0.859 316 V CB 1.489 33.203 31.823 -0.181 0.000 0.988 316 V HN 0.752 nan 8.190 nan 0.000 0.431 317 E N 2.451 122.661 120.200 0.017 0.000 2.283 317 E HA 0.819 4.741 4.350 -0.714 0.000 0.267 317 E C 0.453 177.094 176.600 0.070 0.000 1.045 317 E CA 0.252 56.683 56.400 0.051 0.000 0.884 317 E CB 2.116 31.840 29.700 0.040 0.000 1.106 317 E HN 1.017 nan 8.360 nan 0.000 0.408 318 G N 0.981 109.832 108.800 0.086 0.000 2.325 318 G HA2 -0.037 3.494 3.960 -0.714 0.000 0.285 318 G HA3 -0.037 3.494 3.960 -0.714 0.000 0.285 318 G C -1.261 173.710 174.900 0.118 0.000 1.303 318 G CA -0.823 44.332 45.100 0.092 0.000 0.970 318 G HN 0.389 nan 8.290 nan 0.000 0.490 319 K N 0.225 120.693 120.400 0.113 0.000 2.183 319 K HA 0.379 4.270 4.320 -0.714 0.000 0.274 319 K C -0.076 176.628 176.600 0.173 0.000 1.009 319 K CA -0.830 55.540 56.287 0.138 0.000 0.888 319 K CB 0.987 33.545 32.500 0.098 0.000 1.078 319 K HN 0.599 nan 8.250 nan 0.000 0.459 320 W N 4.801 126.131 121.300 0.051 0.000 2.181 320 W HA 0.049 4.281 4.660 -0.714 0.000 0.335 320 W C -0.579 175.971 176.519 0.052 0.000 1.310 320 W CA 0.084 57.462 57.345 0.055 0.000 1.226 320 W CB 0.750 30.235 29.460 0.041 0.000 1.155 320 W HN 0.590 nan 8.180 nan 0.000 0.565 321 N N 4.479 122.760 118.700 -0.698 0.000 2.558 321 N HA 0.029 4.341 4.740 -0.714 0.000 0.242 321 N C 0.354 175.641 175.510 -0.372 0.000 0.979 321 N CA -0.068 52.739 53.050 -0.404 0.000 0.931 321 N CB 0.549 38.826 38.487 -0.351 0.000 1.122 321 N HN 0.399 nan 8.380 nan 0.000 0.508 322 D N 1.397 121.806 120.400 0.016 0.000 2.312 322 D HA -0.142 4.070 4.640 -0.714 0.000 0.211 322 D C 0.785 177.128 176.300 0.072 0.000 0.964 322 D CA 0.775 54.877 54.000 0.169 0.000 0.877 322 D CB 0.517 41.454 40.800 0.228 0.000 0.924 322 D HN 0.631 nan 8.370 nan 0.000 0.515 323 D N 0.519 120.924 120.400 0.008 0.000 2.097 323 D HA -0.087 4.125 4.640 -0.714 0.000 0.197 323 D C 2.334 178.624 176.300 -0.016 0.000 0.984 323 D CA 0.691 54.692 54.000 0.001 0.000 0.826 323 D CB -0.035 40.758 40.800 -0.012 0.000 0.973 323 D HN 0.109 nan 8.370 nan 0.000 0.460 324 L N -1.016 120.163 121.223 -0.074 0.000 2.017 324 L HA 0.010 3.922 4.340 -0.714 0.000 0.208 324 L C 1.215 178.064 176.870 -0.036 0.000 1.073 324 L CA 0.647 55.437 54.840 -0.083 0.000 0.745 324 L CB -0.155 41.806 42.059 -0.162 0.000 0.894 324 L HN 0.212 nan 8.230 nan 0.000 0.432 325 M N -0.624 118.962 119.600 -0.024 0.000 2.322 325 M HA 0.322 4.373 4.480 -0.714 0.000 0.285 325 M C -1.582 174.955 176.300 0.396 0.000 1.119 325 M CA -0.519 54.885 55.300 0.173 0.000 0.953 325 M CB 2.110 34.854 32.600 0.239 0.000 1.701 325 M HN -0.205 nan 8.290 nan 0.000 0.479 326 K N 3.209 123.778 120.400 0.282 0.000 2.482 326 K HA 0.321 4.213 4.320 -0.714 0.000 0.251 326 K C -1.403 175.283 176.600 0.143 0.000 0.936 326 K CA -0.524 55.913 56.287 0.250 0.000 0.791 326 K CB 2.344 34.950 32.500 0.175 0.000 1.213 326 K HN 0.823 nan 8.250 nan 0.000 0.428 327 Q N 6.100 125.951 119.800 0.085 0.000 2.324 327 Q HA 0.079 3.991 4.340 -0.714 0.000 0.257 327 Q C 0.512 176.529 176.000 0.027 0.000 1.080 327 Q CA -0.278 55.543 55.803 0.029 0.000 0.907 327 Q CB 0.551 29.271 28.738 -0.031 0.000 1.274 327 Q HN 0.662 nan 8.270 nan 0.000 0.434 328 I N 2.825 123.415 120.570 0.032 0.000 2.235 328 I HA -0.068 3.673 4.170 -0.714 0.000 0.241 328 I C 0.339 176.464 176.117 0.014 0.000 1.085 328 I CA 1.414 62.730 61.300 0.027 0.000 1.378 328 I CB -0.266 37.752 38.000 0.030 0.000 1.076 328 I HN 0.571 nan 8.210 nan 0.000 0.415 329 K N 1.101 121.507 120.400 0.009 0.000 2.579 329 K HA 0.546 4.438 4.320 -0.714 0.000 0.250 329 K C -0.519 176.079 176.600 -0.004 0.000 0.952 329 K CA -0.377 55.911 56.287 0.002 0.000 0.857 329 K CB 2.547 35.049 32.500 0.004 0.000 1.123 329 K HN 0.028 nan 8.250 nan 0.000 0.433 330 A N 3.719 126.532 122.820 -0.012 0.000 2.475 330 A HA 0.225 4.117 4.320 -0.714 0.000 0.239 330 A C -2.042 175.533 177.584 -0.014 0.000 1.087 330 A CA -0.682 51.344 52.037 -0.018 0.000 0.779 330 A CB -0.668 18.317 19.000 -0.025 0.000 1.036 330 A HN 0.415 nan 8.150 nan 0.000 0.506 331 P HA 0.394 nan 4.420 nan 0.000 0.263 331 P C -0.483 176.810 177.300 -0.013 0.000 1.195 331 P CA 0.873 63.965 63.100 -0.013 0.000 0.762 331 P CB 0.631 32.321 31.700 -0.016 0.000 0.799 332 A N 4.167 126.981 122.820 -0.010 0.000 2.612 332 A HA 0.679 4.570 4.320 -0.714 0.000 0.293 332 A C -2.720 174.860 177.584 -0.007 0.000 1.075 332 A CA -1.274 50.758 52.037 -0.009 0.000 0.680 332 A CB -0.285 18.710 19.000 -0.008 0.000 1.279 332 A HN 0.342 nan 8.150 nan 0.000 0.411 333 P HA 0.274 nan 4.420 nan 0.000 0.265 333 P C -0.699 176.598 177.300 -0.005 0.000 1.187 333 P CA 0.247 63.344 63.100 -0.006 0.000 0.766 333 P CB 0.119 31.816 31.700 -0.006 0.000 0.820 334 I N 4.293 124.860 120.570 -0.005 0.000 2.421 334 I HA 0.088 3.829 4.170 -0.714 0.000 0.291 334 I C -0.999 175.117 176.117 -0.003 0.000 1.089 334 I CA -1.495 59.803 61.300 -0.004 0.000 1.354 334 I CB -0.385 37.613 38.000 -0.004 0.000 1.413 334 I HN 0.398 nan 8.210 nan 0.000 0.513 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 335 P CB 0.000 31.699 31.700 -0.001 0.000 0.726