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 3fyu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQLFDLSLEE LKKYKPKKTA RPDFSDFWKK SLEELRQVEA EPTLESYDYP DATA SEQUENCE VKGVKVYRLT YQSFGHSKIE GFYAVPDQTG PHPALVRFHG YNASYDGGIH DATA SEQUENCE DIVNWALHGY ATFGMLVRGQ GGSEDTSVTP GGHALGWMTK GILSKDTYYY DATA SEQUENCE RGVYLDAVRA LEVIQSFPEV DEHRIGVIGG XQGGALAIAA AALSDIPKVV DATA SEQUENCE VADYPYLSNF ERAVDVALEQ PYLEINSYFR RNSDPKVEEK AFETLSYFDL DATA SEQUENCE INLAGWVKQP TLMAIGLIDK ITPPSTVFAA YNHLETDKDL KVYRYFGHEF DATA SEQUENCE IPAFQTEKLS FLQKHLLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 Q N 0.792 120.609 119.800 0.028 0.000 2.544 2 Q HA 0.769 5.109 4.340 0.001 0.000 0.291 2 Q C -1.472 174.614 176.000 0.145 0.000 1.068 2 Q CA -0.624 55.222 55.803 0.072 0.000 0.785 2 Q CB 1.571 30.343 28.738 0.057 0.000 1.481 2 Q HN 0.569 nan 8.270 nan 0.000 0.430 3 L N 2.787 124.089 121.223 0.132 0.000 2.529 3 L HA 0.051 4.391 4.340 0.001 0.000 0.287 3 L C 0.620 177.649 176.870 0.265 0.000 1.241 3 L CA 1.388 56.323 54.840 0.158 0.000 0.857 3 L CB -0.501 41.583 42.059 0.041 0.000 1.113 3 L HN 0.906 nan 8.230 nan 0.000 0.504 4 F N -1.897 118.036 119.950 -0.029 0.000 2.656 4 F HA 0.302 4.829 4.527 0.001 0.000 0.384 4 F C 0.544 176.316 175.800 -0.046 0.000 0.822 4 F CA -0.583 57.399 58.000 -0.029 0.000 0.994 4 F CB -0.319 38.672 39.000 -0.014 0.000 1.019 4 F HN 0.375 nan 8.300 nan 0.000 0.611 5 D N 1.905 121.583 120.400 -1.203 0.000 2.348 5 D HA 0.267 4.907 4.640 0.001 0.000 0.272 5 D C 0.356 176.375 176.300 -0.469 0.000 1.237 5 D CA -0.059 53.391 54.000 -0.916 0.000 1.042 5 D CB 0.576 40.794 40.800 -0.970 0.000 1.117 5 D HN 0.141 nan 8.370 nan 0.000 0.548 6 L N 0.375 121.347 121.223 -0.419 0.000 2.482 6 L HA 0.035 4.376 4.340 0.001 0.000 0.273 6 L C 1.120 177.810 176.870 -0.299 0.000 1.228 6 L CA -0.228 54.413 54.840 -0.331 0.000 0.827 6 L CB 0.321 42.156 42.059 -0.373 0.000 1.099 6 L HN 0.368 nan 8.230 nan 0.000 0.494 7 S N 1.290 116.852 115.700 -0.230 0.000 2.584 7 S HA 0.023 4.494 4.470 0.001 0.000 0.270 7 S C 0.852 175.304 174.600 -0.246 0.000 1.346 7 S CA -0.637 57.446 58.200 -0.195 0.000 1.018 7 S CB 0.828 63.944 63.200 -0.140 0.000 0.899 7 S HN 0.555 nan 8.310 nan 0.000 0.542 8 L N 1.142 122.239 121.223 -0.210 0.000 2.042 8 L HA -0.075 4.265 4.340 0.001 0.000 0.210 8 L C 2.557 179.291 176.870 -0.228 0.000 1.076 8 L CA 2.374 57.070 54.840 -0.241 0.000 0.749 8 L CB -1.282 40.698 42.059 -0.131 0.000 0.893 8 L HN 1.030 nan 8.230 nan 0.000 0.432 9 E N -0.559 119.550 120.200 -0.151 0.000 2.085 9 E HA -0.271 4.079 4.350 0.001 0.000 0.194 9 E C 1.926 178.448 176.600 -0.129 0.000 0.994 9 E CA 1.718 58.052 56.400 -0.110 0.000 0.801 9 E CB -0.080 29.573 29.700 -0.078 0.000 0.743 9 E HN 0.707 nan 8.360 nan 0.000 0.453 10 E N 0.329 120.430 120.200 -0.166 0.000 2.072 10 E HA -0.132 4.219 4.350 0.001 0.000 0.190 10 E C 2.337 178.812 176.600 -0.208 0.000 0.982 10 E CA 0.803 57.109 56.400 -0.157 0.000 0.803 10 E CB -0.043 29.555 29.700 -0.170 0.000 0.755 10 E HN 0.294 nan 8.360 nan 0.000 0.453 11 L N 1.215 122.191 121.223 -0.411 0.000 2.043 11 L HA -0.246 4.095 4.340 0.001 0.000 0.212 11 L C 2.294 178.842 176.870 -0.536 0.000 1.075 11 L CA 1.405 55.804 54.840 -0.735 0.000 0.752 11 L CB -0.417 40.722 42.059 -1.534 0.000 0.891 11 L HN 0.057 nan 8.230 nan 0.000 0.432 12 K N 0.072 120.283 120.400 -0.315 0.000 2.209 12 K HA -0.171 4.149 4.320 0.001 0.000 0.204 12 K C 1.798 178.463 176.600 0.109 0.000 1.048 12 K CA 1.172 57.517 56.287 0.097 0.000 0.940 12 K CB -0.038 32.513 32.500 0.085 0.000 0.729 12 K HN 0.316 nan 8.250 nan 0.000 0.451 13 K N -0.422 119.996 120.400 0.029 0.000 2.353 13 K HA 0.016 4.337 4.320 0.001 0.000 0.195 13 K C -0.199 176.431 176.600 0.050 0.000 1.031 13 K CA -0.272 56.032 56.287 0.028 0.000 1.079 13 K CB 0.311 32.812 32.500 0.002 0.000 0.857 13 K HN 0.001 nan 8.250 nan 0.000 0.535 14 Y N 3.126 123.389 120.300 -0.061 0.000 2.650 14 Y HA -0.015 4.536 4.550 0.001 0.000 0.342 14 Y C -0.296 175.579 175.900 -0.042 0.000 1.110 14 Y CA 0.042 58.109 58.100 -0.056 0.000 1.438 14 Y CB 0.107 38.525 38.460 -0.070 0.000 1.181 14 Y HN -0.232 nan 8.280 nan 0.000 0.526 15 K N 9.309 129.385 120.400 -0.539 0.000 2.814 15 K HA 0.309 4.629 4.320 0.001 0.000 0.205 15 K C -2.962 173.332 176.600 -0.510 0.000 1.093 15 K CA -1.756 54.180 56.287 -0.584 0.000 1.035 15 K CB 0.725 32.962 32.500 -0.438 0.000 1.220 15 K HN 0.409 nan 8.250 nan 0.000 0.576 16 P HA 0.022 nan 4.420 nan 0.000 0.269 16 P C -0.916 176.367 177.300 -0.030 0.000 1.209 16 P CA -0.120 62.809 63.100 -0.284 0.000 0.776 16 P CB 0.797 32.326 31.700 -0.284 0.000 0.876 17 K N 2.413 122.778 120.400 -0.058 0.000 2.489 17 K HA 0.038 4.358 4.320 0.001 0.000 0.278 17 K C 0.688 177.219 176.600 -0.114 0.000 1.000 17 K CA 0.100 56.356 56.287 -0.052 0.000 1.012 17 K CB 0.250 32.710 32.500 -0.066 0.000 0.903 17 K HN 0.346 nan 8.250 nan 0.000 0.485 18 K N 0.974 121.267 120.400 -0.178 0.000 2.494 18 K HA -0.070 4.251 4.320 0.001 0.000 0.273 18 K C 1.062 177.511 176.600 -0.251 0.000 0.970 18 K CA 0.640 56.731 56.287 -0.327 0.000 0.963 18 K CB 0.291 32.562 32.500 -0.381 0.000 0.913 18 K HN 0.708 nan 8.250 nan 0.000 0.502 19 T N -2.188 112.199 114.554 -0.279 0.000 3.085 19 T HA 0.243 4.594 4.350 0.001 0.000 0.264 19 T C 0.496 175.027 174.700 -0.282 0.000 1.019 19 T CA -0.526 61.446 62.100 -0.214 0.000 0.910 19 T CB 0.404 69.191 68.868 -0.136 0.000 1.059 19 T HN 0.530 nan 8.240 nan 0.000 0.542 20 A N 2.061 124.630 122.820 -0.418 0.000 2.546 20 A HA 0.540 4.860 4.320 0.001 0.000 0.243 20 A C 0.540 177.948 177.584 -0.294 0.000 1.063 20 A CA -0.269 51.453 52.037 -0.525 0.000 0.757 20 A CB 0.079 18.523 19.000 -0.927 0.000 0.991 20 A HN 0.410 nan 8.150 nan 0.000 0.503 21 R N 2.291 122.627 120.500 -0.274 0.000 2.649 21 R HA 0.351 4.692 4.340 0.001 0.000 0.270 21 R C -1.700 174.620 176.300 0.033 0.000 1.105 21 R CA -1.714 54.315 56.100 -0.118 0.000 1.193 21 R CB -0.294 29.941 30.300 -0.108 0.000 1.120 21 R HN 0.449 nan 8.270 nan 0.000 0.561 22 P HA -0.103 nan 4.420 nan 0.000 0.221 22 P C -0.251 177.152 177.300 0.171 0.000 1.145 22 P CA 1.233 64.394 63.100 0.100 0.000 0.795 22 P CB 0.167 31.909 31.700 0.071 0.000 0.775 23 D N -2.165 118.367 120.400 0.220 0.000 2.427 23 D HA -0.010 4.630 4.640 0.001 0.000 0.224 23 D C 1.310 177.846 176.300 0.393 0.000 1.157 23 D CA -0.626 53.529 54.000 0.259 0.000 0.828 23 D CB -0.963 39.962 40.800 0.208 0.000 0.974 23 D HN 0.072 nan 8.370 nan 0.000 0.498 24 F N 3.052 123.161 119.950 0.264 0.000 2.011 24 F HA -0.273 4.255 4.527 0.001 0.000 0.296 24 F C 2.416 178.531 175.800 0.524 0.000 1.144 24 F CA 2.663 60.866 58.000 0.339 0.000 1.185 24 F CB -0.496 38.591 39.000 0.144 0.000 0.961 24 F HN 0.078 nan 8.300 nan 0.000 0.485 25 S N -0.996 115.071 115.700 0.612 0.000 2.419 25 S HA -0.222 4.249 4.470 0.001 0.000 0.233 25 S C 1.735 176.505 174.600 0.282 0.000 1.016 25 S CA 1.321 59.870 58.200 0.583 0.000 0.974 25 S CB -0.826 62.701 63.200 0.544 0.000 0.786 25 S HN 0.602 nan 8.310 nan 0.000 0.492 26 D N 0.788 121.323 120.400 0.225 0.000 2.144 26 D HA -0.092 4.549 4.640 0.001 0.000 0.200 26 D C 1.538 177.870 176.300 0.053 0.000 0.978 26 D CA 0.867 54.940 54.000 0.120 0.000 0.833 26 D CB -0.370 40.501 40.800 0.119 0.000 0.961 26 D HN 0.399 nan 8.370 nan 0.000 0.470 27 F N -0.556 119.318 119.950 -0.127 0.000 2.102 27 F HA -0.053 4.475 4.527 0.002 0.000 0.298 27 F C 1.590 177.121 175.800 -0.449 0.000 1.105 27 F CA 1.387 59.157 58.000 -0.383 0.000 1.239 27 F CB -0.639 37.969 39.000 -0.653 0.000 0.991 27 F HN 0.048 nan 8.300 nan 0.000 0.474 28 W N 1.004 122.145 121.300 -0.265 0.000 2.467 28 W HA -0.049 4.611 4.660 0.000 0.000 0.275 28 W C 2.619 178.990 176.519 -0.247 0.000 1.239 28 W CA 1.026 58.175 57.345 -0.326 0.000 1.266 28 W CB -0.284 29.148 29.460 -0.046 0.000 1.112 28 W HN -0.064 nan 8.180 nan 0.000 0.576 29 K N 1.171 121.584 120.400 0.021 0.000 2.025 29 K HA -0.182 4.139 4.320 0.001 0.000 0.207 29 K C 1.822 178.376 176.600 -0.077 0.000 1.049 29 K CA 1.368 57.643 56.287 -0.020 0.000 0.933 29 K CB -0.157 32.336 32.500 -0.012 0.000 0.714 29 K HN 0.046 nan 8.250 nan 0.000 0.438 30 K N 0.136 120.452 120.400 -0.140 0.000 2.057 30 K HA -0.062 4.259 4.320 0.001 0.000 0.206 30 K C 2.236 178.716 176.600 -0.200 0.000 1.050 30 K CA 1.564 57.761 56.287 -0.151 0.000 0.935 30 K CB -0.029 32.377 32.500 -0.157 0.000 0.715 30 K HN 0.064 nan 8.250 nan 0.000 0.439 31 S N 1.587 117.050 115.700 -0.395 0.000 2.356 31 S HA -0.099 4.372 4.470 0.001 0.000 0.223 31 S C 1.938 176.455 174.600 -0.139 0.000 1.032 31 S CA 1.082 59.034 58.200 -0.413 0.000 1.005 31 S CB -0.233 62.484 63.200 -0.806 0.000 0.867 31 S HN 0.195 nan 8.310 nan 0.000 0.449 32 L N 1.119 122.311 121.223 -0.053 0.000 2.131 32 L HA -0.119 4.222 4.340 0.001 0.000 0.210 32 L C 2.690 179.557 176.870 -0.004 0.000 1.092 32 L CA 1.178 56.022 54.840 0.006 0.000 0.759 32 L CB -0.430 41.639 42.059 0.017 0.000 0.903 32 L HN 0.258 nan 8.230 nan 0.000 0.435 33 E N 0.742 120.928 120.200 -0.024 0.000 2.106 33 E HA -0.215 4.135 4.350 0.001 0.000 0.192 33 E C 1.926 178.531 176.600 0.008 0.000 0.984 33 E CA 1.394 57.786 56.400 -0.013 0.000 0.806 33 E CB 0.019 29.705 29.700 -0.024 0.000 0.750 33 E HN 0.433 nan 8.360 nan 0.000 0.458 34 E N -0.301 119.917 120.200 0.030 0.000 2.150 34 E HA -0.141 4.209 4.350 0.001 0.000 0.193 34 E C 2.003 178.662 176.600 0.097 0.000 0.985 34 E CA 0.821 57.269 56.400 0.080 0.000 0.814 34 E CB -0.157 29.656 29.700 0.187 0.000 0.752 34 E HN 0.225 nan 8.360 nan 0.000 0.466 35 L N 1.468 122.763 121.223 0.121 0.000 2.027 35 L HA -0.133 4.207 4.340 0.001 0.000 0.206 35 L C 2.332 179.221 176.870 0.032 0.000 1.074 35 L CA 1.738 56.645 54.840 0.111 0.000 0.745 35 L CB -0.368 41.752 42.059 0.102 0.000 0.898 35 L HN -0.107 nan 8.230 nan 0.000 0.433 36 R N -0.668 119.841 120.500 0.016 0.000 2.170 36 R HA -0.204 4.136 4.340 0.001 0.000 0.242 36 R C 2.139 178.435 176.300 -0.006 0.000 1.145 36 R CA 1.778 57.875 56.100 -0.004 0.000 0.984 36 R CB -0.177 30.117 30.300 -0.009 0.000 0.869 36 R HN 0.598 nan 8.270 nan 0.000 0.455 37 Q N -0.470 119.326 119.800 -0.006 0.000 2.488 37 Q HA 0.025 4.366 4.340 0.001 0.000 0.211 37 Q C -0.382 175.607 176.000 -0.018 0.000 0.967 37 Q CA 0.277 56.076 55.803 -0.006 0.000 0.926 37 Q CB 0.658 29.395 28.738 -0.002 0.000 0.992 37 Q HN 0.076 nan 8.270 nan 0.000 0.506 38 V N 2.316 122.197 119.914 -0.054 0.000 2.328 38 V HA 0.103 4.223 4.120 0.001 0.000 0.278 38 V C 0.006 176.097 176.094 -0.005 0.000 1.021 38 V CA -0.673 61.578 62.300 -0.082 0.000 0.838 38 V CB 1.363 33.047 31.823 -0.231 0.000 0.999 38 V HN 0.098 nan 8.190 nan 0.000 0.447 39 E N 2.946 123.168 120.200 0.035 0.000 2.415 39 E HA 0.117 4.468 4.350 0.001 0.000 0.263 39 E C 1.209 177.834 176.600 0.042 0.000 0.995 39 E CA 0.462 56.881 56.400 0.032 0.000 0.915 39 E CB 1.455 31.180 29.700 0.041 0.000 0.951 39 E HN 0.747 nan 8.360 nan 0.000 0.449 40 A N 4.324 127.156 122.820 0.020 0.000 1.883 40 A HA -0.228 4.093 4.320 0.001 0.000 0.217 40 A C 0.682 178.310 177.584 0.074 0.000 1.186 40 A CA 1.456 53.515 52.037 0.036 0.000 0.624 40 A CB -0.462 18.505 19.000 -0.054 0.000 0.822 40 A HN 0.862 nan 8.150 nan 0.000 0.444 41 E N -0.767 119.460 120.200 0.046 0.000 2.238 41 E HA -0.153 4.198 4.350 0.001 0.000 0.219 41 E C -2.152 174.491 176.600 0.072 0.000 1.275 41 E CA 0.274 56.705 56.400 0.053 0.000 0.714 41 E CB -1.595 28.139 29.700 0.056 0.000 1.154 41 E HN 0.653 nan 8.360 nan 0.000 0.363 42 P HA -0.004 nan 4.420 nan 0.000 0.270 42 P C -0.115 177.231 177.300 0.077 0.000 1.223 42 P CA 0.290 63.452 63.100 0.102 0.000 0.785 42 P CB 1.095 32.847 31.700 0.087 0.000 0.923 43 T N -0.853 113.746 114.554 0.075 0.000 2.909 43 T HA 0.590 4.941 4.350 0.001 0.000 0.299 43 T C -1.053 173.675 174.700 0.048 0.000 1.073 43 T CA -0.804 61.327 62.100 0.052 0.000 0.999 43 T CB 1.220 70.119 68.868 0.053 0.000 1.098 43 T HN 0.174 nan 8.240 nan 0.000 0.477 44 L N 1.829 123.070 121.223 0.030 0.000 2.404 44 L HA 0.611 4.952 4.340 0.001 0.000 0.272 44 L C -0.512 176.445 176.870 0.145 0.000 0.980 44 L CA -0.519 54.346 54.840 0.042 0.000 0.836 44 L CB 1.580 43.549 42.059 -0.150 0.000 1.238 44 L HN 0.985 nan 8.230 nan 0.000 0.408 45 E N 2.555 122.900 120.200 0.242 0.000 2.185 45 E HA 0.447 4.798 4.350 0.001 0.000 0.261 45 E C -0.618 176.197 176.600 0.358 0.000 0.879 45 E CA -0.495 56.059 56.400 0.256 0.000 0.756 45 E CB 1.379 31.194 29.700 0.192 0.000 1.152 45 E HN 0.640 nan 8.360 nan 0.000 0.416 46 S N 3.923 119.808 115.700 0.307 0.000 2.563 46 S HA -0.001 4.469 4.470 0.001 0.000 0.284 46 S C -0.617 174.089 174.600 0.176 0.000 1.331 46 S CA -0.177 58.086 58.200 0.104 0.000 1.047 46 S CB 0.355 63.553 63.200 -0.003 0.000 0.859 46 S HN 0.550 nan 8.310 nan 0.000 0.514 47 Y N 1.350 121.623 120.300 -0.045 0.000 2.373 47 Y HA 0.348 4.898 4.550 0.000 0.000 0.336 47 Y C -0.895 175.002 175.900 -0.005 0.000 0.979 47 Y CA -1.035 57.096 58.100 0.052 0.000 1.080 47 Y CB 1.360 39.935 38.460 0.192 0.000 1.190 47 Y HN 0.734 nan 8.280 nan 0.000 0.446 48 D N 4.798 124.977 120.400 -0.368 0.000 2.389 48 D HA 0.093 4.734 4.640 0.001 0.000 0.247 48 D C -1.313 174.862 176.300 -0.208 0.000 1.128 48 D CA 1.034 54.881 54.000 -0.254 0.000 0.884 48 D CB 0.876 41.531 40.800 -0.242 0.000 1.194 48 D HN 0.587 nan 8.370 nan 0.000 0.441 49 Y N 2.157 122.353 120.300 -0.173 0.000 2.442 49 Y HA 0.218 4.769 4.550 0.001 0.000 0.330 49 Y C -2.294 173.562 175.900 -0.073 0.000 1.100 49 Y CA -1.876 56.161 58.100 -0.105 0.000 1.034 49 Y CB 2.136 40.565 38.460 -0.053 0.000 1.285 49 Y HN 0.169 nan 8.280 nan 0.000 0.440 50 P HA 0.134 nan 4.420 nan 0.000 0.244 50 P C -1.017 176.258 177.300 -0.042 0.000 1.723 50 P CA 0.561 63.529 63.100 -0.220 0.000 1.110 50 P CB 0.353 31.876 31.700 -0.294 0.000 1.972 51 V N 1.650 121.638 119.914 0.124 0.000 3.049 51 V HA 0.487 4.608 4.120 0.001 0.000 0.309 51 V C -1.101 175.034 176.094 0.068 0.000 1.148 51 V CA -1.071 61.323 62.300 0.156 0.000 0.990 51 V CB 3.219 35.217 31.823 0.292 0.000 1.039 51 V HN 0.244 nan 8.190 nan 0.000 0.430 52 K N 3.097 123.518 120.400 0.036 0.000 2.221 52 K HA 0.668 4.989 4.320 0.001 0.000 0.258 52 K C 0.562 177.162 176.600 0.001 0.000 0.944 52 K CA 0.333 56.626 56.287 0.010 0.000 0.823 52 K CB 1.503 34.003 32.500 -0.001 0.000 1.113 52 K HN 1.652 nan 8.250 nan 0.000 0.431 53 G N 1.163 109.959 108.800 -0.007 0.000 2.157 53 G HA2 -0.189 3.771 3.960 0.001 0.000 0.248 53 G HA3 -0.189 3.771 3.960 0.001 0.000 0.248 53 G C -0.608 174.274 174.900 -0.029 0.000 0.979 53 G CA 0.142 45.232 45.100 -0.016 0.000 0.650 53 G HN 0.496 nan 8.290 nan 0.000 0.529 54 V N -0.030 119.867 119.914 -0.029 0.000 2.808 54 V HA 0.564 4.685 4.120 0.001 0.000 0.308 54 V C -0.256 175.799 176.094 -0.065 0.000 1.099 54 V CA -1.111 61.157 62.300 -0.054 0.000 0.920 54 V CB 2.117 33.904 31.823 -0.059 0.000 1.014 54 V HN 0.263 nan 8.190 nan 0.000 0.425 55 K N 2.842 123.191 120.400 -0.086 0.000 2.235 55 K HA 0.760 5.080 4.320 0.001 0.000 0.266 55 K C -1.133 175.318 176.600 -0.249 0.000 0.980 55 K CA -0.548 55.637 56.287 -0.170 0.000 0.849 55 K CB 2.215 34.656 32.500 -0.099 0.000 1.098 55 K HN 0.436 nan 8.250 nan 0.000 0.445 56 V N 3.898 123.617 119.914 -0.326 0.000 2.547 56 V HA 0.471 4.592 4.120 0.001 0.000 0.299 56 V C -0.931 174.993 176.094 -0.284 0.000 1.040 56 V CA -0.734 61.465 62.300 -0.169 0.000 0.913 56 V CB 0.745 32.548 31.823 -0.033 0.000 0.992 56 V HN 0.603 nan 8.190 nan 0.000 0.449 57 Y N 1.754 122.203 120.300 0.247 0.000 2.609 57 Y HA 0.753 5.304 4.550 0.002 0.000 0.342 57 Y C -0.137 175.984 175.900 0.368 0.000 1.058 57 Y CA -1.243 57.042 58.100 0.308 0.000 1.055 57 Y CB 1.548 40.172 38.460 0.272 0.000 1.292 57 Y HN 0.504 nan 8.280 nan 0.000 0.476 58 R N 1.808 122.569 120.500 0.435 0.000 2.295 58 R HA 0.640 4.981 4.340 0.001 0.000 0.324 58 R C -2.045 174.383 176.300 0.214 0.000 0.968 58 R CA -0.626 55.588 56.100 0.190 0.000 0.837 58 R CB 0.708 31.052 30.300 0.073 0.000 1.133 58 R HN 0.659 nan 8.270 nan 0.000 0.450 59 L N 3.826 125.173 121.223 0.206 0.000 2.322 59 L HA 0.740 5.080 4.340 0.001 0.000 0.281 59 L C -0.928 176.009 176.870 0.110 0.000 1.014 59 L CA 0.144 55.074 54.840 0.150 0.000 0.815 59 L CB 2.078 44.175 42.059 0.064 0.000 1.247 59 L HN 0.909 nan 8.230 nan 0.000 0.421 60 T N 1.624 116.222 114.554 0.072 0.000 2.903 60 T HA 0.820 5.170 4.350 0.001 0.000 0.299 60 T C -0.982 173.769 174.700 0.085 0.000 1.093 60 T CA -0.458 61.643 62.100 0.002 0.000 1.002 60 T CB 1.590 70.448 68.868 -0.018 0.000 1.127 60 T HN 0.788 nan 8.240 nan 0.000 0.488 61 Y N -1.089 119.208 120.300 -0.004 0.000 2.624 61 Y HA 0.692 5.242 4.550 0.001 0.000 0.334 61 Y C -1.192 174.714 175.900 0.009 0.000 1.155 61 Y CA -1.488 56.601 58.100 -0.018 0.000 1.046 61 Y CB 0.978 39.396 38.460 -0.069 0.000 1.316 61 Y HN 0.527 nan 8.280 nan 0.000 0.457 62 Q N 1.925 121.856 119.800 0.218 0.000 2.243 62 Q HA 0.603 4.943 4.340 0.001 0.000 0.252 62 Q C -0.619 175.503 176.000 0.203 0.000 0.909 62 Q CA -0.292 55.593 55.803 0.137 0.000 0.922 62 Q CB 2.003 30.810 28.738 0.116 0.000 1.215 62 Q HN 0.861 nan 8.270 nan 0.000 0.427 63 S N 1.312 117.088 115.700 0.127 0.000 2.911 63 S HA 0.539 5.009 4.470 0.001 0.000 0.319 63 S C -0.921 173.718 174.600 0.064 0.000 1.154 63 S CA -0.701 57.595 58.200 0.159 0.000 0.857 63 S CB 0.384 63.740 63.200 0.259 0.000 1.279 63 S HN 0.472 nan 8.310 nan 0.000 0.593 64 F N 2.245 122.182 119.950 -0.021 0.000 2.568 64 F HA 0.334 4.861 4.527 0.001 0.000 0.394 64 F C 1.527 177.282 175.800 -0.076 0.000 1.032 64 F CA 1.742 59.705 58.000 -0.062 0.000 1.242 64 F CB -0.244 38.748 39.000 -0.014 0.000 0.966 64 F HN 0.945 nan 8.300 nan 0.000 0.560 65 G N 5.289 113.515 108.800 -0.957 0.000 2.168 65 G HA2 -0.357 3.604 3.960 0.001 0.000 0.257 65 G HA3 -0.357 3.604 3.960 0.001 0.000 0.257 65 G C 0.307 175.077 174.900 -0.217 0.000 0.997 65 G CA 0.305 45.010 45.100 -0.658 0.000 0.708 65 G HN 1.463 nan 8.290 nan 0.000 0.520 66 H N -1.480 117.498 119.070 -0.152 0.000 2.820 66 H HA -0.171 4.385 4.556 0.000 0.000 0.295 66 H C 0.748 176.045 175.328 -0.051 0.000 1.187 66 H CA 1.231 57.236 56.048 -0.072 0.000 1.144 66 H CB -1.864 27.853 29.762 -0.074 0.000 1.354 66 H HN 0.620 nan 8.280 nan 0.000 0.395 67 S N 0.613 116.319 115.700 0.011 0.000 2.565 67 S HA 0.256 4.727 4.470 0.001 0.000 0.274 67 S C 0.836 175.427 174.600 -0.016 0.000 1.309 67 S CA -0.699 57.504 58.200 0.006 0.000 1.043 67 S CB 2.234 65.437 63.200 0.005 0.000 0.939 67 S HN 0.292 nan 8.310 nan 0.000 0.504 68 K N 3.582 123.961 120.400 -0.035 0.000 2.267 68 K HA 0.260 4.580 4.320 0.001 0.000 0.282 68 K C -0.759 175.746 176.600 -0.158 0.000 1.078 68 K CA -0.426 55.813 56.287 -0.081 0.000 0.903 68 K CB 0.125 32.598 32.500 -0.046 0.000 1.111 68 K HN 0.391 nan 8.250 nan 0.000 0.475 69 I N 3.751 124.118 120.570 -0.339 0.000 2.428 69 I HA 0.284 4.455 4.170 0.001 0.000 0.296 69 I C 0.385 176.271 176.117 -0.385 0.000 0.985 69 I CA -0.329 60.714 61.300 -0.429 0.000 1.260 69 I CB 1.341 38.893 38.000 -0.747 0.000 1.389 69 I HN 0.736 nan 8.210 nan 0.000 0.484 70 E N 2.551 122.658 120.200 -0.156 0.000 2.431 70 E HA 0.867 5.218 4.350 0.001 0.000 0.268 70 E C -0.569 176.072 176.600 0.069 0.000 0.953 70 E CA -1.181 55.196 56.400 -0.039 0.000 0.810 70 E CB 2.814 32.449 29.700 -0.108 0.000 1.369 70 E HN 0.793 nan 8.360 nan 0.000 0.440 71 G N 0.118 108.958 108.800 0.067 0.000 2.376 71 G HA2 0.258 4.219 3.960 0.001 0.000 0.302 71 G HA3 0.258 4.219 3.960 0.001 0.000 0.302 71 G C -1.621 173.320 174.900 0.069 0.000 1.586 71 G CA -1.073 44.000 45.100 -0.044 0.000 0.907 71 G HN 0.265 nan 8.290 nan 0.000 0.655 72 F N 0.263 120.281 119.950 0.114 0.000 2.410 72 F HA 0.574 5.101 4.527 0.001 0.000 0.334 72 F C 0.183 176.222 175.800 0.398 0.000 1.134 72 F CA -0.036 58.056 58.000 0.152 0.000 1.227 72 F CB 1.265 40.245 39.000 -0.034 0.000 1.194 72 F HN 0.495 nan 8.300 nan 0.000 0.571 73 Y N 2.424 123.022 120.300 0.497 0.000 2.329 73 Y HA 0.664 5.215 4.550 0.001 0.000 0.328 73 Y C -1.051 175.081 175.900 0.385 0.000 0.992 73 Y CA -1.472 56.900 58.100 0.454 0.000 1.151 73 Y CB 0.828 39.537 38.460 0.415 0.000 1.150 73 Y HN 0.624 nan 8.280 nan 0.000 0.450 74 A N 5.439 128.240 122.820 -0.031 0.000 2.330 74 A HA 0.857 5.177 4.320 0.001 0.000 0.327 74 A C -1.619 175.772 177.584 -0.321 0.000 1.155 74 A CA -0.621 51.332 52.037 -0.140 0.000 0.803 74 A CB 1.090 20.051 19.000 -0.066 0.000 1.208 74 A HN 0.550 nan 8.150 nan 0.000 0.477 75 V N 3.405 123.161 119.914 -0.263 0.000 2.656 75 V HA 0.398 4.518 4.120 0.001 0.000 0.307 75 V C -2.562 173.390 176.094 -0.237 0.000 1.051 75 V CA -1.884 60.242 62.300 -0.290 0.000 0.893 75 V CB 2.050 33.725 31.823 -0.247 0.000 0.999 75 V HN 0.775 nan 8.190 nan 0.000 0.426 76 P HA 0.066 nan 4.420 nan 0.000 0.265 76 P C -0.597 176.578 177.300 -0.209 0.000 1.193 76 P CA 0.046 62.976 63.100 -0.283 0.000 0.765 76 P CB 0.370 31.846 31.700 -0.373 0.000 0.823 77 D N 3.496 123.850 120.400 -0.078 0.000 2.619 77 D HA 0.064 4.704 4.640 0.001 0.000 0.224 77 D C -0.315 176.005 176.300 0.033 0.000 1.133 77 D CA 0.087 54.081 54.000 -0.010 0.000 1.017 77 D CB -0.396 40.398 40.800 -0.008 0.000 1.077 77 D HN 0.314 nan 8.370 nan 0.000 0.503 78 Q N -0.744 119.115 119.800 0.097 0.000 2.630 78 Q HA 0.325 4.665 4.340 0.001 0.000 0.295 78 Q C -0.887 175.251 176.000 0.230 0.000 0.944 78 Q CA -1.142 54.744 55.803 0.138 0.000 0.766 78 Q CB 0.077 28.888 28.738 0.122 0.000 1.471 78 Q HN 0.124 nan 8.270 nan 0.000 0.416 79 T N -0.744 113.878 114.554 0.113 0.000 2.928 79 T HA 0.446 4.796 4.350 0.001 0.000 0.305 79 T C 0.704 175.322 174.700 -0.137 0.000 1.035 79 T CA 0.211 62.328 62.100 0.028 0.000 1.145 79 T CB 0.614 69.481 68.868 -0.002 0.000 0.963 79 T HN 0.727 nan 8.240 nan 0.000 0.545 80 G N 2.852 111.449 108.800 -0.339 0.000 2.574 80 G HA2 0.607 4.568 3.960 0.001 0.000 0.248 80 G HA3 0.607 4.568 3.960 0.001 0.000 0.248 80 G C -2.313 172.399 174.900 -0.315 0.000 1.422 80 G CA -1.463 43.187 45.100 -0.750 0.000 1.051 80 G HN 0.684 nan 8.290 nan 0.000 0.560 81 P HA 0.275 nan 4.420 nan 0.000 0.272 81 P C -0.666 176.438 177.300 -0.327 0.000 1.223 81 P CA -0.006 62.945 63.100 -0.248 0.000 0.784 81 P CB 0.584 32.233 31.700 -0.085 0.000 0.923 82 H N 0.996 120.100 119.070 0.056 0.000 2.573 82 H HA 0.348 4.904 4.556 0.001 0.000 0.351 82 H C -2.226 173.150 175.328 0.081 0.000 1.163 82 H CA -2.066 54.014 56.048 0.054 0.000 1.205 82 H CB 1.131 30.932 29.762 0.064 0.000 1.605 82 H HN 0.327 nan 8.280 nan 0.000 0.525 83 P HA 0.301 nan 4.420 nan 0.000 0.277 83 P C -0.893 176.585 177.300 0.298 0.000 1.240 83 P CA -0.345 62.884 63.100 0.214 0.000 0.798 83 P CB 1.312 33.137 31.700 0.208 0.000 0.979 84 A N 2.751 125.720 122.820 0.248 0.000 2.386 84 A HA 0.845 5.165 4.320 0.001 0.000 0.308 84 A C -1.097 176.547 177.584 0.100 0.000 1.128 84 A CA -0.864 51.310 52.037 0.227 0.000 0.789 84 A CB 1.178 20.296 19.000 0.196 0.000 1.325 84 A HN 0.498 nan 8.150 nan 0.000 0.437 85 L N 0.510 121.752 121.223 0.032 0.000 2.431 85 L HA 0.523 4.863 4.340 0.001 0.000 0.266 85 L C -1.266 175.518 176.870 -0.144 0.000 0.978 85 L CA -0.886 53.845 54.840 -0.181 0.000 0.822 85 L CB 2.296 44.071 42.059 -0.473 0.000 1.310 85 L HN 0.409 nan 8.230 nan 0.000 0.409 86 V N 3.142 122.910 119.914 -0.244 0.000 2.334 86 V HA 0.410 4.531 4.120 0.001 0.000 0.281 86 V C 0.028 175.706 176.094 -0.694 0.000 1.016 86 V CA -0.502 61.589 62.300 -0.349 0.000 0.832 86 V CB 1.489 33.130 31.823 -0.304 0.000 0.999 86 V HN 0.685 nan 8.190 nan 0.000 0.439 87 R N 4.800 124.921 120.500 -0.632 0.000 2.312 87 R HA 0.594 4.935 4.340 0.001 0.000 0.311 87 R C -1.533 174.392 176.300 -0.625 0.000 1.004 87 R CA -0.363 55.409 56.100 -0.547 0.000 0.902 87 R CB 0.901 31.030 30.300 -0.286 0.000 1.073 87 R HN 0.489 nan 8.270 nan 0.000 0.457 88 F N 3.663 123.561 119.950 -0.086 0.000 2.458 88 F HA 0.282 4.809 4.527 0.001 0.000 0.336 88 F C 0.379 176.157 175.800 -0.037 0.000 1.114 88 F CA -0.985 56.947 58.000 -0.113 0.000 0.987 88 F CB 1.332 40.265 39.000 -0.112 0.000 1.130 88 F HN 0.694 nan 8.300 nan 0.000 0.458 89 H N 0.404 119.594 119.070 0.199 0.000 2.509 89 H HA 0.701 5.258 4.556 0.001 0.000 0.359 89 H C 0.301 175.739 175.328 0.184 0.000 1.253 89 H CA -0.980 55.163 56.048 0.159 0.000 1.373 89 H CB 0.330 30.160 29.762 0.114 0.000 1.555 89 H HN 0.697 nan 8.280 nan 0.000 0.586 90 G N -0.651 108.409 108.800 0.433 0.000 2.599 90 G HA2 0.114 4.075 3.960 0.001 0.000 0.264 90 G HA3 0.114 4.075 3.960 0.001 0.000 0.264 90 G C -1.071 174.096 174.900 0.446 0.000 1.200 90 G CA -0.776 44.552 45.100 0.381 0.000 0.896 90 G HN 0.755 nan 8.290 nan 0.000 0.536 91 Y N 0.819 121.245 120.300 0.210 0.000 2.745 91 Y HA -0.053 4.497 4.550 0.001 0.000 0.335 91 Y C 1.382 177.393 175.900 0.184 0.000 1.212 91 Y CA 1.114 59.320 58.100 0.177 0.000 1.535 91 Y CB 0.037 38.534 38.460 0.062 0.000 1.220 91 Y HN 0.849 nan 8.280 nan 0.000 0.531 92 N N 2.746 121.339 118.700 -0.179 0.000 2.708 92 N HA -0.271 4.470 4.740 0.001 0.000 0.251 92 N C -0.404 175.121 175.510 0.025 0.000 1.123 92 N CA 1.195 54.191 53.050 -0.091 0.000 0.739 92 N CB -1.138 37.377 38.487 0.048 0.000 1.113 92 N HN 0.711 nan 8.380 nan 0.000 0.561 93 A N -1.189 121.685 122.820 0.089 0.000 2.574 93 A HA 0.437 4.757 4.320 0.001 0.000 0.283 93 A C 0.494 178.175 177.584 0.162 0.000 1.270 93 A CA 0.316 52.484 52.037 0.218 0.000 0.945 93 A CB 0.320 19.496 19.000 0.294 0.000 1.127 93 A HN 0.356 nan 8.150 nan 0.000 0.522 94 S N 0.211 115.796 115.700 -0.191 0.000 2.429 94 S HA 0.634 5.105 4.470 0.001 0.000 0.302 94 S C -1.382 173.141 174.600 -0.128 0.000 1.115 94 S CA -0.244 57.804 58.200 -0.252 0.000 1.095 94 S CB 0.061 62.742 63.200 -0.864 0.000 0.987 94 S HN 0.291 nan 8.310 nan 0.000 0.474 95 Y N 2.721 122.991 120.300 -0.049 0.000 2.328 95 Y HA 0.299 4.850 4.550 0.001 0.000 0.337 95 Y C 0.461 176.387 175.900 0.045 0.000 0.966 95 Y CA -1.037 57.071 58.100 0.012 0.000 1.136 95 Y CB 1.090 39.578 38.460 0.046 0.000 1.170 95 Y HN 0.673 nan 8.280 nan 0.000 0.470 96 D N 2.662 123.156 120.400 0.156 0.000 2.708 96 D HA -0.183 4.458 4.640 0.001 0.000 0.236 96 D C 1.328 177.756 176.300 0.214 0.000 1.146 96 D CA 1.816 55.920 54.000 0.174 0.000 0.662 96 D CB -1.048 39.862 40.800 0.184 0.000 1.059 96 D HN 1.089 nan 8.370 nan 0.000 0.428 97 G N -1.120 107.770 108.800 0.151 0.000 2.187 97 G HA2 -0.103 3.858 3.960 0.001 0.000 0.261 97 G HA3 -0.103 3.858 3.960 0.001 0.000 0.261 97 G C 1.193 176.211 174.900 0.197 0.000 1.000 97 G CA 0.982 46.188 45.100 0.177 0.000 0.718 97 G HN 1.625 nan 8.290 nan 0.000 0.519 98 G N -0.629 108.256 108.800 0.142 0.000 2.296 98 G HA2 -0.333 3.627 3.960 0.001 0.000 0.282 98 G HA3 -0.333 3.627 3.960 0.001 0.000 0.282 98 G C 1.241 176.177 174.900 0.061 0.000 1.014 98 G CA 0.968 46.142 45.100 0.124 0.000 0.812 98 G HN 1.560 nan 8.290 nan 0.000 0.508 99 I N -0.621 119.918 120.570 -0.053 0.000 2.194 99 I HA -0.260 3.911 4.170 0.001 0.000 0.246 99 I C 2.548 178.461 176.117 -0.340 0.000 1.093 99 I CA 2.001 63.115 61.300 -0.310 0.000 1.355 99 I CB -0.092 37.462 38.000 -0.743 0.000 1.046 99 I HN 0.452 nan 8.210 nan 0.000 0.413 100 H N 0.521 119.590 119.070 -0.003 0.000 2.387 100 H HA -0.143 4.413 4.556 0.001 0.000 0.299 100 H C 1.708 177.014 175.328 -0.038 0.000 1.090 100 H CA 1.635 57.696 56.048 0.021 0.000 1.332 100 H CB -0.418 29.397 29.762 0.088 0.000 1.386 100 H HN 0.489 nan 8.280 nan 0.000 0.516 101 D N 0.570 121.022 120.400 0.085 0.000 2.162 101 D HA -0.077 4.564 4.640 0.001 0.000 0.203 101 D C 2.300 178.660 176.300 0.100 0.000 0.967 101 D CA 0.220 54.239 54.000 0.033 0.000 0.840 101 D CB 0.183 41.029 40.800 0.076 0.000 0.972 101 D HN 0.214 nan 8.370 nan 0.000 0.482 102 I N 1.183 121.829 120.570 0.127 0.000 2.179 102 I HA -0.187 3.984 4.170 0.001 0.000 0.242 102 I C 2.622 178.797 176.117 0.096 0.000 1.088 102 I CA 0.706 62.114 61.300 0.180 0.000 1.357 102 I CB -1.236 36.829 38.000 0.108 0.000 1.051 102 I HN -0.098 nan 8.210 nan 0.000 0.409 103 V N 1.645 121.500 119.914 -0.099 0.000 2.343 103 V HA -0.260 3.861 4.120 0.001 0.000 0.247 103 V C 2.295 178.376 176.094 -0.021 0.000 1.051 103 V CA 1.747 63.943 62.300 -0.173 0.000 1.036 103 V CB -0.827 30.695 31.823 -0.503 0.000 0.654 103 V HN 0.416 nan 8.190 nan 0.000 0.451 104 N N -0.977 117.719 118.700 -0.007 0.000 2.166 104 N HA -0.184 4.557 4.740 0.001 0.000 0.186 104 N C 1.571 177.166 175.510 0.142 0.000 1.019 104 N CA 1.499 54.559 53.050 0.017 0.000 0.856 104 N CB -0.416 38.017 38.487 -0.089 0.000 0.993 104 N HN 0.632 nan 8.380 nan 0.000 0.426 105 W N 1.543 122.931 121.300 0.146 0.000 2.363 105 W HA -0.066 4.594 4.660 0.001 0.000 0.296 105 W C 2.450 179.127 176.519 0.264 0.000 1.212 105 W CA 1.119 58.579 57.345 0.192 0.000 1.260 105 W CB -0.149 29.359 29.460 0.081 0.000 1.131 105 W HN 0.058 nan 8.180 nan 0.000 0.530 106 A N -0.205 122.825 122.820 0.350 0.000 1.930 106 A HA -0.146 4.175 4.320 0.001 0.000 0.217 106 A C 1.860 179.511 177.584 0.112 0.000 1.175 106 A CA 1.149 53.294 52.037 0.179 0.000 0.627 106 A CB -0.909 18.113 19.000 0.037 0.000 0.815 106 A HN 0.303 nan 8.150 nan 0.000 0.443 107 L N -1.224 120.060 121.223 0.101 0.000 2.201 107 L HA -0.135 4.205 4.340 0.001 0.000 0.212 107 L C 2.083 178.938 176.870 -0.025 0.000 1.105 107 L CA 0.810 55.654 54.840 0.007 0.000 0.775 107 L CB -0.512 41.526 42.059 -0.034 0.000 0.913 107 L HN 0.492 nan 8.230 nan 0.000 0.440 108 H N -0.323 118.806 119.070 0.097 0.000 2.547 108 H HA 0.052 4.609 4.556 0.001 0.000 0.266 108 H C 1.511 176.813 175.328 -0.043 0.000 0.988 108 H CA 0.870 56.992 56.048 0.123 0.000 1.147 108 H CB 0.529 30.501 29.762 0.351 0.000 1.365 108 H HN 0.480 nan 8.280 nan 0.000 0.589 109 G N 0.243 109.043 108.800 0.000 0.000 2.163 109 G HA2 -0.229 3.732 3.960 0.001 0.000 0.213 109 G HA3 -0.229 3.732 3.960 0.001 0.000 0.213 109 G C -0.639 174.090 174.900 -0.286 0.000 0.991 109 G CA -0.443 44.541 45.100 -0.194 0.000 0.653 109 G HN 0.297 nan 8.290 nan 0.000 0.518 110 Y N 0.774 121.171 120.300 0.162 0.000 2.335 110 Y HA 0.670 5.221 4.550 0.001 0.000 0.338 110 Y C 0.696 176.645 175.900 0.082 0.000 0.977 110 Y CA -0.557 57.624 58.100 0.134 0.000 1.114 110 Y CB 1.823 40.371 38.460 0.146 0.000 1.182 110 Y HN 0.430 nan 8.280 nan 0.000 0.463 111 A N 3.143 126.096 122.820 0.220 0.000 2.438 111 A HA 0.451 4.771 4.320 0.001 0.000 0.280 111 A C -0.072 177.684 177.584 0.287 0.000 1.160 111 A CA -0.035 52.092 52.037 0.151 0.000 0.821 111 A CB -0.536 18.631 19.000 0.279 0.000 1.101 111 A HN 0.705 nan 8.150 nan 0.000 0.515 112 T N 2.741 117.435 114.554 0.234 0.000 2.829 112 T HA 0.543 4.894 4.350 0.001 0.000 0.280 112 T C -0.979 174.012 174.700 0.486 0.000 0.999 112 T CA -0.123 62.148 62.100 0.284 0.000 0.983 112 T CB 0.900 69.890 68.868 0.204 0.000 0.968 112 T HN 0.498 nan 8.240 nan 0.000 0.446 113 F N 2.204 122.300 119.950 0.244 0.000 2.477 113 F HA 0.646 5.175 4.527 0.003 0.000 0.335 113 F C 0.176 176.012 175.800 0.059 0.000 1.130 113 F CA -1.210 56.934 58.000 0.240 0.000 0.948 113 F CB 1.155 40.246 39.000 0.151 0.000 1.154 113 F HN 0.634 nan 8.300 nan 0.000 0.439 114 G N 7.690 116.229 108.800 -0.434 0.000 2.857 114 G HA2 0.266 4.227 3.960 0.001 0.000 0.326 114 G HA3 0.266 4.227 3.960 0.001 0.000 0.326 114 G C -0.224 174.171 174.900 -0.842 0.000 0.950 114 G CA -0.697 44.117 45.100 -0.478 0.000 1.400 114 G HN 0.785 nan 8.290 nan 0.000 0.473 115 M N 3.342 122.260 119.600 -1.136 0.000 2.303 115 M HA 0.202 4.682 4.480 0.001 0.000 0.350 115 M C -0.403 175.798 176.300 -0.166 0.000 1.518 115 M CA 0.042 54.912 55.300 -0.717 0.000 1.070 115 M CB 0.254 32.794 32.600 -0.100 0.000 1.910 115 M HN 0.183 nan 8.290 nan 0.000 0.458 116 L N 6.239 127.420 121.223 -0.070 0.000 2.319 116 L HA 0.284 4.625 4.340 0.001 0.000 0.280 116 L C -0.348 176.562 176.870 0.067 0.000 1.099 116 L CA -0.881 54.022 54.840 0.105 0.000 0.828 116 L CB 0.942 43.016 42.059 0.026 0.000 1.150 116 L HN 0.441 nan 8.230 nan 0.000 0.442 117 V N 4.404 124.369 119.914 0.084 0.000 2.508 117 V HA 0.104 4.225 4.120 0.001 0.000 0.281 117 V C 0.770 176.814 176.094 -0.083 0.000 1.041 117 V CA -0.590 61.664 62.300 -0.077 0.000 1.016 117 V CB 0.429 32.129 31.823 -0.205 0.000 0.984 117 V HN 0.728 nan 8.190 nan 0.000 0.478 118 R N 4.032 124.468 120.500 -0.107 0.000 2.669 118 R HA -0.089 4.251 4.340 0.001 0.000 0.283 118 R C 1.535 177.798 176.300 -0.061 0.000 0.851 118 R CA 0.957 57.018 56.100 -0.065 0.000 1.126 118 R CB -0.557 29.697 30.300 -0.078 0.000 0.883 118 R HN 1.225 nan 8.270 nan 0.000 0.418 119 G N 1.903 110.705 108.800 0.002 0.000 2.238 119 G HA2 -0.389 3.572 3.960 0.001 0.000 0.270 119 G HA3 -0.389 3.572 3.960 0.001 0.000 0.270 119 G C 0.679 175.583 174.900 0.007 0.000 0.977 119 G CA 1.115 46.270 45.100 0.092 0.000 0.639 119 G HN 0.676 nan 8.290 nan 0.000 0.544 120 Q N -1.027 118.592 119.800 -0.302 0.000 1.900 120 Q HA 0.378 4.719 4.340 0.001 0.000 0.322 120 Q C 2.711 178.601 176.000 -0.184 0.000 0.959 120 Q CA 0.427 55.968 55.803 -0.437 0.000 0.866 120 Q CB -0.355 27.996 28.738 -0.646 0.000 1.196 120 Q HN 0.391 nan 8.270 nan 0.000 0.458 121 G N -0.473 108.220 108.800 -0.179 0.000 2.744 121 G HA2 0.327 4.288 3.960 0.001 0.000 0.211 121 G HA3 0.327 4.288 3.960 0.001 0.000 0.211 121 G C 0.331 175.170 174.900 -0.100 0.000 1.143 121 G CA 0.681 45.635 45.100 -0.243 0.000 0.788 121 G HN 0.525 nan 8.290 nan 0.000 0.534 122 G N -1.973 106.797 108.800 -0.050 0.000 2.345 122 G HA2 0.491 4.451 3.960 0.001 0.000 0.285 122 G HA3 0.491 4.451 3.960 0.001 0.000 0.285 122 G C -0.465 174.413 174.900 -0.036 0.000 1.297 122 G CA 0.152 45.224 45.100 -0.047 0.000 0.875 122 G HN 1.086 nan 8.290 nan 0.000 0.506 123 S N -1.367 114.302 115.700 -0.051 0.000 3.377 123 S HA -0.074 4.396 4.470 0.001 0.000 0.846 123 S C -0.113 174.469 174.600 -0.030 0.000 1.142 123 S CA 0.868 59.034 58.200 -0.056 0.000 1.051 123 S CB -0.291 62.873 63.200 -0.061 0.000 0.704 123 S HN 1.299 nan 8.310 nan 0.000 0.286 124 E N 0.699 120.879 120.200 -0.032 0.000 2.266 124 E HA 0.452 4.803 4.350 0.001 0.000 0.277 124 E C -1.107 175.499 176.600 0.009 0.000 1.018 124 E CA -0.599 55.798 56.400 -0.004 0.000 0.840 124 E CB 0.992 30.687 29.700 -0.009 0.000 1.082 124 E HN 0.473 nan 8.360 nan 0.000 0.395 125 D N 3.030 123.453 120.400 0.039 0.000 2.454 125 D HA 0.090 4.731 4.640 0.001 0.000 0.247 125 D C 0.513 176.845 176.300 0.053 0.000 1.129 125 D CA -0.408 53.627 54.000 0.058 0.000 0.877 125 D CB 1.362 42.232 40.800 0.118 0.000 1.082 125 D HN 0.511 nan 8.370 nan 0.000 0.537 126 T N -0.418 114.154 114.554 0.031 0.000 3.088 126 T HA 0.004 4.354 4.350 0.001 0.000 0.259 126 T C 1.015 175.727 174.700 0.020 0.000 1.122 126 T CA -0.024 62.087 62.100 0.017 0.000 1.095 126 T CB -0.279 68.586 68.868 -0.005 0.000 0.930 126 T HN 0.305 nan 8.240 nan 0.000 0.508 127 S N 1.802 117.527 115.700 0.042 0.000 2.537 127 S HA 0.345 4.815 4.470 0.001 0.000 0.286 127 S C 0.270 174.909 174.600 0.065 0.000 1.299 127 S CA -0.917 57.320 58.200 0.061 0.000 1.067 127 S CB 0.336 63.604 63.200 0.114 0.000 0.864 127 S HN 0.234 nan 8.310 nan 0.000 0.494 128 V N 3.539 123.486 119.914 0.054 0.000 3.051 128 V HA 0.181 4.302 4.120 0.001 0.000 0.306 128 V C 0.931 177.065 176.094 0.066 0.000 1.083 128 V CA -0.300 62.032 62.300 0.054 0.000 1.104 128 V CB 1.153 33.002 31.823 0.043 0.000 1.027 128 V HN 1.020 nan 8.190 nan 0.000 0.483 129 T N 5.927 120.524 114.554 0.072 0.000 2.762 129 T HA 0.250 4.600 4.350 0.001 0.000 0.303 129 T C -1.480 173.274 174.700 0.090 0.000 0.977 129 T CA -0.644 61.512 62.100 0.095 0.000 0.961 129 T CB 1.240 70.185 68.868 0.129 0.000 0.944 129 T HN 0.613 nan 8.240 nan 0.000 0.481 130 P HA 0.060 nan 4.420 nan 0.000 0.215 130 P C 0.871 178.223 177.300 0.087 0.000 1.157 130 P CA 0.849 63.997 63.100 0.080 0.000 0.868 130 P CB 0.233 31.981 31.700 0.080 0.000 0.788 131 G N -2.827 106.045 108.800 0.119 0.000 2.650 131 G HA2 0.493 4.454 3.960 0.001 0.000 0.310 131 G HA3 0.493 4.454 3.960 0.001 0.000 0.310 131 G C -0.712 174.274 174.900 0.144 0.000 1.270 131 G CA -0.202 44.965 45.100 0.111 0.000 0.810 131 G HN 0.199 nan 8.290 nan 0.000 0.493 132 G N -0.872 107.990 108.800 0.104 0.000 2.491 132 G HA2 0.552 4.512 3.960 0.001 0.000 0.238 132 G HA3 0.552 4.512 3.960 0.001 0.000 0.238 132 G C -0.158 174.887 174.900 0.242 0.000 1.277 132 G CA 0.905 46.044 45.100 0.065 0.000 0.851 132 G HN 1.484 nan 8.290 nan 0.000 0.573 133 H N -1.524 117.635 119.070 0.148 0.000 3.014 133 H HA 0.708 5.264 4.556 0.001 0.000 0.337 133 H C -0.057 175.354 175.328 0.140 0.000 1.320 133 H CA -0.520 55.671 56.048 0.238 0.000 1.128 133 H CB 0.659 30.454 29.762 0.054 0.000 1.862 133 H HN 0.747 nan 8.280 nan 0.000 0.536 134 A N 1.411 124.450 122.820 0.365 0.000 2.406 134 A HA 0.293 4.614 4.320 0.001 0.000 0.243 134 A C 0.225 177.892 177.584 0.138 0.000 1.082 134 A CA -0.650 51.491 52.037 0.173 0.000 0.786 134 A CB -0.024 19.069 19.000 0.156 0.000 1.029 134 A HN 0.840 nan 8.150 nan 0.000 0.495 135 L N 1.511 122.746 121.223 0.019 0.000 2.584 135 L HA 0.397 4.737 4.340 0.001 0.000 0.272 135 L C 0.773 177.624 176.870 -0.032 0.000 1.195 135 L CA 1.405 56.219 54.840 -0.043 0.000 0.920 135 L CB -0.694 41.335 42.059 -0.050 0.000 1.173 135 L HN 1.338 nan 8.230 nan 0.000 0.489 136 G N 4.509 113.215 108.800 -0.157 0.000 2.343 136 G HA2 -0.165 3.796 3.960 0.001 0.000 0.562 136 G HA3 -0.165 3.796 3.960 0.001 0.000 0.562 136 G C -0.383 174.292 174.900 -0.376 0.000 1.269 136 G CA -0.165 44.781 45.100 -0.257 0.000 1.011 136 G HN 0.651 nan 8.290 nan 0.000 0.498 137 W N -0.232 121.011 121.300 -0.095 0.000 3.013 137 W HA 0.159 4.819 4.660 0.001 0.000 0.280 137 W C 2.378 178.668 176.519 -0.383 0.000 1.249 137 W CA 0.439 57.459 57.345 -0.542 0.000 1.577 137 W CB -0.263 28.551 29.460 -1.077 0.000 1.057 137 W HN 0.354 nan 8.180 nan 0.000 0.613 138 M N 0.429 120.157 119.600 0.213 0.000 2.195 138 M HA -0.129 4.352 4.480 0.001 0.000 0.260 138 M C 1.680 178.032 176.300 0.086 0.000 1.066 138 M CA 2.005 57.436 55.300 0.219 0.000 1.089 138 M CB -1.985 30.725 32.600 0.183 0.000 1.377 138 M HN -0.037 nan 8.290 nan 0.000 0.411 139 T N -3.875 110.615 114.554 -0.107 0.000 3.132 139 T HA 0.179 4.530 4.350 0.001 0.000 0.274 139 T C 0.522 175.010 174.700 -0.353 0.000 1.011 139 T CA -0.446 61.490 62.100 -0.272 0.000 0.899 139 T CB 0.350 68.928 68.868 -0.483 0.000 1.089 139 T HN 0.199 nan 8.240 nan 0.000 0.543 140 K N 1.752 121.846 120.400 -0.511 0.000 2.412 140 K HA 0.361 4.682 4.320 0.001 0.000 0.284 140 K C 1.249 177.737 176.600 -0.187 0.000 1.046 140 K CA 0.882 56.790 56.287 -0.631 0.000 0.999 140 K CB -0.403 31.719 32.500 -0.630 0.000 0.941 140 K HN 0.445 nan 8.250 nan 0.000 0.474 141 G N 4.563 113.321 108.800 -0.069 0.000 2.225 141 G HA2 -0.274 3.687 3.960 0.001 0.000 0.267 141 G HA3 -0.274 3.687 3.960 0.001 0.000 0.267 141 G C 0.494 175.457 174.900 0.105 0.000 1.024 141 G CA 0.422 45.548 45.100 0.044 0.000 0.784 141 G HN 0.814 nan 8.290 nan 0.000 0.507 142 I N -0.473 120.107 120.570 0.016 0.000 2.916 142 I HA 0.070 4.241 4.170 0.001 0.000 0.267 142 I C 2.095 178.135 176.117 -0.128 0.000 1.263 142 I CA 0.647 61.872 61.300 -0.124 0.000 1.471 142 I CB 0.028 37.773 38.000 -0.425 0.000 1.089 142 I HN 0.355 nan 8.210 nan 0.000 0.468 143 L N -0.336 120.877 121.223 -0.017 0.000 2.627 143 L HA 0.107 4.448 4.340 0.001 0.000 0.233 143 L C 0.498 177.376 176.870 0.013 0.000 1.144 143 L CA 0.125 54.981 54.840 0.028 0.000 0.892 143 L CB -0.329 41.783 42.059 0.088 0.000 1.039 143 L HN 0.164 nan 8.230 nan 0.000 0.442 144 S N -0.577 115.122 115.700 -0.001 0.000 2.563 144 S HA 0.164 4.634 4.470 0.001 0.000 0.279 144 S C 0.643 175.230 174.600 -0.023 0.000 1.155 144 S CA -0.868 57.321 58.200 -0.019 0.000 0.928 144 S CB 1.220 64.426 63.200 0.009 0.000 1.107 144 S HN 0.345 nan 8.310 nan 0.000 0.462 145 K N 2.376 122.671 120.400 -0.174 0.000 2.211 145 K HA -0.093 4.227 4.320 0.001 0.000 0.204 145 K C 0.411 177.026 176.600 0.025 0.000 1.047 145 K CA 1.636 57.751 56.287 -0.286 0.000 0.935 145 K CB -0.227 31.428 32.500 -1.408 0.000 0.728 145 K HN 0.463 nan 8.250 nan 0.000 0.452 146 D N 1.309 121.743 120.400 0.058 0.000 2.194 146 D HA -0.086 4.555 4.640 0.001 0.000 0.204 146 D C 1.847 178.261 176.300 0.190 0.000 0.964 146 D CA 1.873 55.987 54.000 0.191 0.000 0.846 146 D CB 0.090 40.968 40.800 0.130 0.000 0.962 146 D HN 0.564 nan 8.370 nan 0.000 0.490 147 T N -2.666 111.974 114.554 0.144 0.000 3.044 147 T HA -0.032 4.318 4.350 0.001 0.000 0.250 147 T C 0.850 175.621 174.700 0.119 0.000 1.081 147 T CA -0.494 61.686 62.100 0.133 0.000 1.040 147 T CB -0.404 68.522 68.868 0.098 0.000 0.962 147 T HN -0.087 nan 8.240 nan 0.000 0.506 148 Y N 2.559 122.829 120.300 -0.051 0.000 2.717 148 Y HA 0.112 4.662 4.550 0.001 0.000 0.330 148 Y C 1.397 177.167 175.900 -0.218 0.000 1.217 148 Y CA -1.792 56.190 58.100 -0.196 0.000 1.506 148 Y CB 0.026 38.239 38.460 -0.413 0.000 1.268 148 Y HN 0.229 nan 8.280 nan 0.000 0.561 149 Y N 5.360 125.099 120.300 -0.934 0.000 2.062 149 Y HA -0.407 4.144 4.550 0.001 0.000 0.276 149 Y C 1.404 176.798 175.900 -0.842 0.000 1.189 149 Y CA 2.480 60.082 58.100 -0.829 0.000 1.130 149 Y CB -0.802 37.124 38.460 -0.891 0.000 0.959 149 Y HN 0.746 nan 8.280 nan 0.000 0.499 150 Y N 0.230 119.827 120.300 -1.172 0.000 2.616 150 Y HA -0.068 4.483 4.550 0.001 0.000 0.296 150 Y C 2.630 178.160 175.900 -0.617 0.000 1.154 150 Y CA 1.158 58.712 58.100 -0.909 0.000 1.325 150 Y CB -0.527 37.456 38.460 -0.795 0.000 1.007 150 Y HN 0.155 nan 8.280 nan 0.000 0.542 151 R N 0.051 120.350 120.500 -0.335 0.000 2.070 151 R HA -0.131 4.210 4.340 0.001 0.000 0.233 151 R C 2.524 178.745 176.300 -0.133 0.000 1.137 151 R CA 1.544 57.692 56.100 0.079 0.000 0.945 151 R CB -0.783 29.550 30.300 0.055 0.000 0.845 151 R HN 0.416 nan 8.270 nan 0.000 0.430 152 G N 0.091 108.759 108.800 -0.220 0.000 2.418 152 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 152 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 152 G C 1.446 176.318 174.900 -0.045 0.000 1.158 152 G CA 0.915 45.981 45.100 -0.057 0.000 0.771 152 G HN 0.232 nan 8.290 nan 0.000 0.545 153 V N 0.168 119.963 119.914 -0.199 0.000 2.255 153 V HA -0.230 3.890 4.120 0.001 0.000 0.247 153 V C 2.488 178.684 176.094 0.171 0.000 1.051 153 V CA 1.621 63.865 62.300 -0.092 0.000 1.018 153 V CB -0.786 30.916 31.823 -0.203 0.000 0.641 153 V HN 0.370 nan 8.190 nan 0.000 0.445 154 Y N 0.038 120.365 120.300 0.045 0.000 2.165 154 Y HA -0.161 4.389 4.550 0.001 0.000 0.286 154 Y C 2.329 178.240 175.900 0.018 0.000 1.155 154 Y CA 0.880 59.001 58.100 0.036 0.000 1.164 154 Y CB -0.911 37.655 38.460 0.178 0.000 0.978 154 Y HN 0.177 nan 8.280 nan 0.000 0.513 155 L N -0.590 120.775 121.223 0.238 0.000 2.093 155 L HA -0.203 4.138 4.340 0.001 0.000 0.208 155 L C 2.002 178.968 176.870 0.161 0.000 1.085 155 L CA 1.278 56.209 54.840 0.151 0.000 0.755 155 L CB -0.532 41.569 42.059 0.071 0.000 0.904 155 L HN 0.107 nan 8.230 nan 0.000 0.435 156 D N 0.501 121.012 120.400 0.184 0.000 2.144 156 D HA -0.172 4.469 4.640 0.001 0.000 0.199 156 D C 2.235 178.717 176.300 0.303 0.000 0.984 156 D CA 1.524 55.687 54.000 0.271 0.000 0.834 156 D CB -0.023 40.898 40.800 0.202 0.000 0.955 156 D HN 0.318 nan 8.370 nan 0.000 0.465 157 A N 0.722 123.653 122.820 0.185 0.000 1.902 157 A HA -0.141 4.180 4.320 0.001 0.000 0.217 157 A C 2.566 180.256 177.584 0.176 0.000 1.181 157 A CA 1.316 53.467 52.037 0.191 0.000 0.623 157 A CB -0.737 18.117 19.000 -0.242 0.000 0.818 157 A HN 0.151 nan 8.150 nan 0.000 0.443 158 V N 0.121 120.078 119.914 0.073 0.000 2.307 158 V HA -0.219 3.902 4.120 0.001 0.000 0.245 158 V C 2.664 178.746 176.094 -0.020 0.000 1.045 158 V CA 2.269 64.581 62.300 0.020 0.000 1.024 158 V CB -0.831 30.992 31.823 0.001 0.000 0.651 158 V HN 0.630 nan 8.190 nan 0.000 0.449 159 R N 1.323 121.820 120.500 -0.005 0.000 2.127 159 R HA -0.108 4.232 4.340 0.001 0.000 0.238 159 R C 2.084 178.135 176.300 -0.415 0.000 1.134 159 R CA 1.881 57.897 56.100 -0.141 0.000 0.975 159 R CB -1.059 29.243 30.300 0.004 0.000 0.865 159 R HN 0.456 nan 8.270 nan 0.000 0.447 160 A N 0.387 123.067 122.820 -0.232 0.000 1.902 160 A HA -0.105 4.215 4.320 0.001 0.000 0.217 160 A C 2.293 179.702 177.584 -0.292 0.000 1.181 160 A CA 1.570 53.443 52.037 -0.273 0.000 0.623 160 A CB -0.603 18.628 19.000 0.384 0.000 0.818 160 A HN 0.365 nan 8.150 nan 0.000 0.443 161 L N -0.693 120.447 121.223 -0.137 0.000 2.093 161 L HA -0.199 4.141 4.340 0.001 0.000 0.208 161 L C 2.601 179.321 176.870 -0.250 0.000 1.085 161 L CA 1.588 56.338 54.840 -0.150 0.000 0.755 161 L CB -0.528 41.495 42.059 -0.061 0.000 0.904 161 L HN 0.485 nan 8.230 nan 0.000 0.435 162 E N -0.563 119.478 120.200 -0.265 0.000 2.072 162 E HA -0.178 4.173 4.350 0.001 0.000 0.191 162 E C 2.277 178.634 176.600 -0.405 0.000 0.985 162 E CA 1.221 57.455 56.400 -0.276 0.000 0.801 162 E CB -0.101 29.466 29.700 -0.222 0.000 0.750 162 E HN 0.260 nan 8.360 nan 0.000 0.452 163 V N 1.775 121.347 119.914 -0.570 0.000 2.270 163 V HA -0.244 3.876 4.120 0.001 0.000 0.245 163 V C 2.292 177.694 176.094 -1.153 0.000 1.043 163 V CA 1.222 63.062 62.300 -0.766 0.000 1.014 163 V CB -0.350 30.933 31.823 -0.899 0.000 0.645 163 V HN 0.270 nan 8.190 nan 0.000 0.447 164 I N 0.806 120.757 120.570 -1.032 0.000 2.163 164 I HA -0.322 3.849 4.170 0.001 0.000 0.243 164 I C 2.771 178.477 176.117 -0.684 0.000 1.085 164 I CA 2.380 63.064 61.300 -1.027 0.000 1.347 164 I CB -1.382 36.335 38.000 -0.471 0.000 1.044 164 I HN 0.618 nan 8.210 nan 0.000 0.408 165 Q N 1.018 120.559 119.800 -0.431 0.000 2.226 165 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 165 Q C 2.014 177.868 176.000 -0.242 0.000 0.975 165 Q CA 2.228 57.874 55.803 -0.262 0.000 0.866 165 Q CB -0.396 28.219 28.738 -0.206 0.000 0.915 165 Q HN 0.542 nan 8.270 nan 0.000 0.440 166 S N -0.353 115.143 115.700 -0.340 0.000 2.453 166 S HA 0.000 4.471 4.470 0.001 0.000 0.231 166 S C 0.245 174.832 174.600 -0.022 0.000 1.005 166 S CA -0.369 57.714 58.200 -0.195 0.000 0.949 166 S CB -0.339 62.733 63.200 -0.213 0.000 0.774 166 S HN 0.293 nan 8.310 nan 0.000 0.510 167 F N 3.847 123.722 119.950 -0.125 0.000 2.578 167 F HA 0.287 4.814 4.527 -0.001 0.000 0.381 167 F C -0.985 174.786 175.800 -0.049 0.000 1.069 167 F CA -2.881 55.064 58.000 -0.091 0.000 1.231 167 F CB -0.142 38.805 39.000 -0.088 0.000 1.086 167 F HN 0.088 nan 8.300 nan 0.000 0.564 168 P HA -0.196 nan 4.420 nan 0.000 0.218 168 P C 0.950 178.288 177.300 0.063 0.000 1.149 168 P CA 1.485 64.625 63.100 0.067 0.000 0.817 168 P CB 0.052 31.772 31.700 0.035 0.000 0.785 169 E N 0.264 120.527 120.200 0.105 0.000 2.502 169 E HA 0.032 4.382 4.350 0.001 0.000 0.194 169 E C 0.049 176.746 176.600 0.162 0.000 1.062 169 E CA 0.172 56.636 56.400 0.108 0.000 0.867 169 E CB -0.259 29.548 29.700 0.179 0.000 0.888 169 E HN 0.066 nan 8.360 nan 0.000 0.510 170 V N 2.365 122.386 119.914 0.178 0.000 2.435 170 V HA 0.094 4.215 4.120 0.001 0.000 0.290 170 V C -0.217 175.909 176.094 0.053 0.000 1.030 170 V CA -0.849 61.552 62.300 0.168 0.000 0.881 170 V CB 1.614 33.554 31.823 0.195 0.000 0.983 170 V HN 0.074 nan 8.190 nan 0.000 0.445 171 D N 4.466 124.893 120.400 0.044 0.000 2.402 171 D HA 0.049 4.689 4.640 0.001 0.000 0.235 171 D C 1.467 177.734 176.300 -0.055 0.000 1.226 171 D CA -0.270 53.724 54.000 -0.010 0.000 0.918 171 D CB 1.022 41.840 40.800 0.030 0.000 1.043 171 D HN 0.726 nan 8.370 nan 0.000 0.506 172 E N 3.528 123.624 120.200 -0.173 0.000 2.284 172 E HA -0.259 4.092 4.350 0.001 0.000 0.200 172 E C 0.401 176.875 176.600 -0.210 0.000 1.008 172 E CA 1.257 57.515 56.400 -0.235 0.000 0.829 172 E CB -0.368 29.128 29.700 -0.341 0.000 0.744 172 E HN 0.609 nan 8.360 nan 0.000 0.491 173 H N 0.551 119.623 119.070 0.004 0.000 2.539 173 H HA 0.288 4.845 4.556 0.001 0.000 0.267 173 H C 0.412 175.750 175.328 0.016 0.000 0.982 173 H CA 0.212 56.263 56.048 0.004 0.000 1.146 173 H CB 0.318 30.081 29.762 0.002 0.000 1.382 173 H HN 0.121 nan 8.280 nan 0.000 0.577 174 R N 0.760 121.325 120.500 0.109 0.000 2.782 174 R HA 0.357 4.698 4.340 0.001 0.000 0.293 174 R C -0.700 175.654 176.300 0.089 0.000 1.333 174 R CA -0.107 56.055 56.100 0.103 0.000 1.479 174 R CB 0.740 31.108 30.300 0.115 0.000 1.306 174 R HN 0.032 nan 8.270 nan 0.000 0.654 175 I N 0.338 120.939 120.570 0.052 0.000 2.404 175 I HA 0.459 4.630 4.170 0.001 0.000 0.293 175 I C 0.556 176.672 176.117 -0.002 0.000 0.992 175 I CA -0.769 60.546 61.300 0.025 0.000 1.149 175 I CB 2.097 40.093 38.000 -0.006 0.000 1.315 175 I HN 0.231 nan 8.210 nan 0.000 0.446 176 G N 4.758 113.533 108.800 -0.041 0.000 2.453 176 G HA2 0.682 4.642 3.960 0.001 0.000 0.323 176 G HA3 0.682 4.642 3.960 0.001 0.000 0.323 176 G C -0.954 173.877 174.900 -0.116 0.000 1.198 176 G CA -0.543 44.514 45.100 -0.071 0.000 0.959 176 G HN 0.478 nan 8.290 nan 0.000 0.482 177 V N -0.329 119.541 119.914 -0.074 0.000 2.448 177 V HA 0.847 4.968 4.120 0.001 0.000 0.295 177 V C -0.037 176.013 176.094 -0.074 0.000 1.025 177 V CA -0.952 61.306 62.300 -0.069 0.000 0.859 177 V CB 0.722 32.602 31.823 0.096 0.000 0.988 177 V HN 0.931 nan 8.190 nan 0.000 0.431 178 I N 1.331 121.807 120.570 -0.157 0.000 3.074 178 I HA 1.125 5.296 4.170 0.001 0.000 0.310 178 I C -0.011 176.094 176.117 -0.021 0.000 1.153 178 I CA -0.783 60.445 61.300 -0.119 0.000 0.993 178 I CB 2.445 40.279 38.000 -0.277 0.000 1.237 178 I HN 1.088 nan 8.210 nan 0.000 0.443 179 G N 1.111 109.931 108.800 0.034 0.000 2.355 179 G HA2 0.549 4.509 3.960 0.001 0.000 0.296 179 G HA3 0.549 4.509 3.960 0.001 0.000 0.296 179 G C -1.355 173.563 174.900 0.029 0.000 1.507 179 G CA -0.198 44.958 45.100 0.094 0.000 0.823 179 G HN 1.079 nan 8.290 nan 0.000 0.569 183 G N 0.609 109.509 108.800 0.167 0.000 2.422 183 G HA2 -0.139 3.822 3.960 0.001 0.000 0.218 183 G HA3 -0.139 3.822 3.960 0.001 0.000 0.218 183 G C 1.128 176.102 174.900 0.123 0.000 1.146 183 G CA 1.062 46.262 45.100 0.167 0.000 0.769 183 G HN 0.459 nan 8.290 nan 0.000 0.547 184 G N 0.908 109.750 108.800 0.070 0.000 2.408 184 G HA2 0.113 4.074 3.960 0.001 0.000 0.217 184 G HA3 0.113 4.074 3.960 0.001 0.000 0.217 184 G C 2.004 176.897 174.900 -0.011 0.000 1.150 184 G CA 1.386 46.496 45.100 0.017 0.000 0.776 184 G HN 0.599 nan 8.290 nan 0.000 0.542 185 A N 0.694 123.514 122.820 0.001 0.000 1.898 185 A HA 0.125 4.445 4.320 0.001 0.000 0.216 185 A C 2.399 179.830 177.584 -0.255 0.000 1.181 185 A CA 1.099 53.094 52.037 -0.070 0.000 0.620 185 A CB -0.373 18.629 19.000 0.003 0.000 0.819 185 A HN 0.340 nan 8.150 nan 0.000 0.442 186 L N -0.859 120.170 121.223 -0.322 0.000 2.093 186 L HA -0.177 4.164 4.340 0.001 0.000 0.208 186 L C 3.095 179.603 176.870 -0.604 0.000 1.085 186 L CA 0.942 55.368 54.840 -0.690 0.000 0.755 186 L CB -0.678 40.730 42.059 -1.085 0.000 0.904 186 L HN 0.456 nan 8.230 nan 0.000 0.435 187 A N 0.740 123.437 122.820 -0.205 0.000 1.858 187 A HA -0.197 4.124 4.320 0.001 0.000 0.216 187 A C 2.201 179.747 177.584 -0.065 0.000 1.190 187 A CA 1.623 53.695 52.037 0.059 0.000 0.617 187 A CB -0.671 18.410 19.000 0.135 0.000 0.827 187 A HN 0.327 nan 8.150 nan 0.000 0.443 188 I N -0.283 120.221 120.570 -0.109 0.000 2.226 188 I HA -0.275 3.895 4.170 0.001 0.000 0.245 188 I C 2.945 178.950 176.117 -0.186 0.000 1.100 188 I CA 1.039 62.273 61.300 -0.111 0.000 1.374 188 I CB -0.336 37.610 38.000 -0.090 0.000 1.057 188 I HN 0.372 nan 8.210 nan 0.000 0.413 189 A N 0.710 123.322 122.820 -0.347 0.000 1.933 189 A HA -0.122 4.198 4.320 0.001 0.000 0.218 189 A C 2.536 179.891 177.584 -0.383 0.000 1.175 189 A CA 1.737 53.470 52.037 -0.506 0.000 0.628 189 A CB -0.721 17.593 19.000 -1.143 0.000 0.814 189 A HN 0.427 nan 8.150 nan 0.000 0.444 190 A N -0.201 122.431 122.820 -0.314 0.000 1.930 190 A HA 0.214 4.535 4.320 0.001 0.000 0.217 190 A C 2.434 179.968 177.584 -0.084 0.000 1.175 190 A CA 1.844 53.782 52.037 -0.165 0.000 0.627 190 A CB -0.861 18.111 19.000 -0.045 0.000 0.815 190 A HN 1.027 nan 8.150 nan 0.000 0.443 191 A N -0.440 122.343 122.820 -0.061 0.000 2.015 191 A HA 0.282 4.602 4.320 0.001 0.000 0.219 191 A C 2.338 179.920 177.584 -0.004 0.000 1.163 191 A CA 1.669 53.692 52.037 -0.022 0.000 0.646 191 A CB -0.644 18.351 19.000 -0.009 0.000 0.806 191 A HN 0.925 nan 8.150 nan 0.000 0.448 192 A N -0.571 122.242 122.820 -0.011 0.000 1.970 192 A HA 0.208 4.529 4.320 0.001 0.000 0.216 192 A C 1.938 179.604 177.584 0.136 0.000 1.170 192 A CA 1.107 53.211 52.037 0.111 0.000 0.645 192 A CB -0.302 18.742 19.000 0.073 0.000 0.816 192 A HN 0.439 nan 8.150 nan 0.000 0.447 193 L N -1.251 119.960 121.223 -0.020 0.000 2.513 193 L HA 0.175 4.516 4.340 0.001 0.000 0.222 193 L C 0.918 177.747 176.870 -0.069 0.000 1.096 193 L CA 0.389 55.191 54.840 -0.064 0.000 0.857 193 L CB 0.301 42.262 42.059 -0.164 0.000 1.026 193 L HN 0.321 nan 8.230 nan 0.000 0.469 194 S N -0.275 115.391 115.700 -0.055 0.000 2.541 194 S HA 0.251 4.721 4.470 0.001 0.000 0.280 194 S C -0.302 174.275 174.600 -0.038 0.000 1.112 194 S CA -0.722 57.447 58.200 -0.051 0.000 0.925 194 S CB 1.508 64.680 63.200 -0.047 0.000 1.067 194 S HN 0.294 nan 8.310 nan 0.000 0.479 195 D N 3.925 124.301 120.400 -0.040 0.000 2.340 195 D HA 0.122 4.762 4.640 0.001 0.000 0.217 195 D C 1.327 177.617 176.300 -0.016 0.000 1.081 195 D CA -0.058 53.927 54.000 -0.026 0.000 0.842 195 D CB -0.257 40.524 40.800 -0.031 0.000 0.934 195 D HN 0.556 nan 8.370 nan 0.000 0.511 196 I N 0.050 120.605 120.570 -0.026 0.000 2.179 196 I HA -0.059 4.112 4.170 0.001 0.000 0.242 196 I C -1.182 174.927 176.117 -0.012 0.000 1.088 196 I CA 0.322 61.606 61.300 -0.028 0.000 1.357 196 I CB -1.279 36.688 38.000 -0.056 0.000 1.051 196 I HN -0.057 nan 8.210 nan 0.000 0.409 197 P HA -0.050 nan 4.420 nan 0.000 0.265 197 P C 0.256 177.559 177.300 0.004 0.000 1.193 197 P CA 0.623 63.722 63.100 -0.002 0.000 0.765 197 P CB 0.660 32.363 31.700 0.004 0.000 0.823 198 K N 2.740 123.144 120.400 0.006 0.000 2.168 198 K HA 0.078 4.398 4.320 0.001 0.000 0.201 198 K C 0.399 176.981 176.600 -0.029 0.000 1.049 198 K CA 0.779 57.067 56.287 0.002 0.000 0.974 198 K CB 0.285 32.797 32.500 0.019 0.000 0.792 198 K HN 0.378 nan 8.250 nan 0.000 0.463 199 V N -1.519 118.382 119.914 -0.023 0.000 3.102 199 V HA 0.659 4.779 4.120 0.001 0.000 0.312 199 V C -0.924 175.217 176.094 0.078 0.000 1.135 199 V CA -1.027 61.275 62.300 0.003 0.000 1.022 199 V CB 2.052 33.822 31.823 -0.089 0.000 1.056 199 V HN -0.201 nan 8.190 nan 0.000 0.436 200 V N 1.538 121.536 119.914 0.140 0.000 2.638 200 V HA 0.655 4.776 4.120 0.001 0.000 0.306 200 V C -0.697 175.396 176.094 -0.000 0.000 1.052 200 V CA -0.442 61.895 62.300 0.061 0.000 0.885 200 V CB 1.946 33.783 31.823 0.023 0.000 0.999 200 V HN 0.832 nan 8.190 nan 0.000 0.424 201 V N 3.565 123.460 119.914 -0.031 0.000 2.444 201 V HA 0.862 4.982 4.120 0.001 0.000 0.294 201 V C 0.064 176.142 176.094 -0.026 0.000 1.022 201 V CA -0.429 61.819 62.300 -0.087 0.000 0.850 201 V CB 1.693 33.458 31.823 -0.097 0.000 0.992 201 V HN 1.015 nan 8.190 nan 0.000 0.426 202 A N 3.362 126.169 122.820 -0.022 0.000 2.335 202 A HA 0.782 5.102 4.320 0.001 0.000 0.304 202 A C -1.076 176.422 177.584 -0.143 0.000 1.118 202 A CA -0.668 51.338 52.037 -0.051 0.000 0.757 202 A CB 0.898 19.871 19.000 -0.046 0.000 1.188 202 A HN 0.759 nan 8.150 nan 0.000 0.460 203 D N 2.442 122.674 120.400 -0.279 0.000 2.313 203 D HA 0.410 5.050 4.640 0.001 0.000 0.239 203 D C -0.259 175.469 176.300 -0.953 0.000 1.142 203 D CA 0.332 53.892 54.000 -0.733 0.000 0.847 203 D CB 0.084 40.320 40.800 -0.939 0.000 1.082 203 D HN 0.564 nan 8.370 nan 0.000 0.480 204 Y N -0.047 120.190 120.300 -0.105 0.000 2.976 204 Y HA -0.217 4.334 4.550 0.001 0.000 0.209 204 Y C -2.093 173.877 175.900 0.117 0.000 1.200 204 Y CA -1.214 56.893 58.100 0.012 0.000 0.840 204 Y CB -2.252 36.243 38.460 0.059 0.000 1.185 204 Y HN 0.293 nan 8.280 nan 0.000 0.445 205 P HA -0.098 nan 4.420 nan 0.000 0.263 205 P C 0.137 177.607 177.300 0.283 0.000 1.175 205 P CA 0.538 63.730 63.100 0.154 0.000 0.761 205 P CB 0.868 32.606 31.700 0.063 0.000 0.794 206 Y N 4.602 124.967 120.300 0.108 0.000 2.453 206 Y HA 0.274 4.824 4.550 0.001 0.000 0.344 206 Y C 1.242 177.146 175.900 0.006 0.000 1.323 206 Y CA -0.993 57.137 58.100 0.050 0.000 1.526 206 Y CB 0.142 38.598 38.460 -0.007 0.000 1.603 206 Y HN 0.284 nan 8.280 nan 0.000 0.563 207 L N 1.821 122.631 121.223 -0.689 0.000 3.660 207 L HA -0.244 4.096 4.340 0.001 0.000 0.440 207 L C -0.412 176.116 176.870 -0.571 0.000 1.262 207 L CA 0.923 55.414 54.840 -0.582 0.000 0.837 207 L CB -2.025 39.933 42.059 -0.170 0.000 1.689 207 L HN 0.442 nan 8.230 nan 0.000 0.890 208 S N 0.550 115.968 115.700 -0.470 0.000 2.594 208 S HA 0.595 5.066 4.470 0.001 0.000 0.296 208 S C 0.410 174.807 174.600 -0.339 0.000 1.124 208 S CA -0.205 57.807 58.200 -0.314 0.000 1.011 208 S CB 1.502 64.675 63.200 -0.044 0.000 1.016 208 S HN 0.520 nan 8.310 nan 0.000 0.485 209 N N 3.232 121.773 118.700 -0.266 0.000 2.714 209 N HA -0.170 4.570 4.740 0.001 0.000 0.253 209 N C 0.138 175.566 175.510 -0.137 0.000 1.024 209 N CA 0.729 53.707 53.050 -0.119 0.000 0.726 209 N CB -1.797 36.698 38.487 0.012 0.000 0.908 209 N HN 0.580 nan 8.380 nan 0.000 0.542 210 F N 0.555 120.532 119.950 0.045 0.000 2.063 210 F HA -0.240 4.287 4.527 0.001 0.000 0.298 210 F C 2.181 178.057 175.800 0.127 0.000 1.109 210 F CA 2.165 60.224 58.000 0.098 0.000 1.212 210 F CB -0.391 38.773 39.000 0.273 0.000 0.973 210 F HN 0.404 nan 8.300 nan 0.000 0.480 211 E N -0.623 119.711 120.200 0.223 0.000 2.160 211 E HA -0.249 4.101 4.350 0.001 0.000 0.195 211 E C 2.303 178.879 176.600 -0.040 0.000 0.991 211 E CA 1.178 57.510 56.400 -0.113 0.000 0.810 211 E CB -0.217 29.281 29.700 -0.337 0.000 0.742 211 E HN 0.381 nan 8.360 nan 0.000 0.466 212 R N 0.376 120.870 120.500 -0.011 0.000 2.090 212 R HA 0.054 4.395 4.340 0.001 0.000 0.219 212 R C 2.299 178.561 176.300 -0.063 0.000 1.100 212 R CA 0.878 56.965 56.100 -0.023 0.000 0.991 212 R CB -0.083 30.226 30.300 0.015 0.000 0.893 212 R HN 0.113 nan 8.270 nan 0.000 0.443 213 A N 1.237 123.953 122.820 -0.172 0.000 1.903 213 A HA -0.186 4.134 4.320 0.001 0.000 0.219 213 A C 2.140 179.617 177.584 -0.179 0.000 1.191 213 A CA 2.120 53.910 52.037 -0.412 0.000 0.638 213 A CB -1.001 17.239 19.000 -1.266 0.000 0.823 213 A HN 0.346 nan 8.150 nan 0.000 0.451 214 V N -2.891 117.032 119.914 0.014 0.000 3.078 214 V HA -0.107 4.014 4.120 0.001 0.000 0.265 214 V C 1.023 177.201 176.094 0.141 0.000 1.122 214 V CA 2.305 64.704 62.300 0.165 0.000 1.141 214 V CB -0.617 31.416 31.823 0.350 0.000 0.735 214 V HN 0.390 nan 8.190 nan 0.000 0.498 215 D N -0.517 119.932 120.400 0.082 0.000 2.417 215 D HA 0.222 4.862 4.640 0.001 0.000 0.207 215 D C 1.801 178.136 176.300 0.058 0.000 1.075 215 D CA 0.684 54.726 54.000 0.069 0.000 0.851 215 D CB 1.271 42.093 40.800 0.038 0.000 0.976 215 D HN 0.472 nan 8.370 nan 0.000 0.505 216 V N 0.392 120.338 119.914 0.053 0.000 3.151 216 V HA 0.300 4.421 4.120 0.001 0.000 0.241 216 V C 1.080 177.293 176.094 0.198 0.000 1.173 216 V CA 0.188 62.547 62.300 0.097 0.000 1.154 216 V CB 0.108 31.945 31.823 0.023 0.000 0.898 216 V HN 0.097 nan 8.190 nan 0.000 0.473 217 A N 0.320 123.233 122.820 0.155 0.000 2.520 217 A HA 0.321 4.642 4.320 0.001 0.000 0.235 217 A C 0.621 178.287 177.584 0.137 0.000 1.065 217 A CA 0.556 52.712 52.037 0.199 0.000 0.764 217 A CB 0.058 19.215 19.000 0.261 0.000 1.002 217 A HN 0.449 nan 8.150 nan 0.000 0.502 218 L N 0.460 121.722 121.223 0.065 0.000 2.858 218 L HA 0.260 4.601 4.340 0.001 0.000 0.251 218 L C 0.232 177.102 176.870 -0.000 0.000 1.149 218 L CA 0.139 54.978 54.840 -0.001 0.000 0.955 218 L CB -0.103 41.884 42.059 -0.120 0.000 1.289 218 L HN 0.714 nan 8.230 nan 0.000 0.542 219 E N -0.591 119.625 120.200 0.026 0.000 2.456 219 E HA 0.358 4.709 4.350 0.001 0.000 0.276 219 E C -0.912 175.717 176.600 0.049 0.000 0.981 219 E CA -0.832 55.578 56.400 0.017 0.000 0.814 219 E CB 1.245 30.930 29.700 -0.025 0.000 1.382 219 E HN -0.146 nan 8.360 nan 0.000 0.459 220 Q N 0.721 120.539 119.800 0.030 0.000 2.535 220 Q HA 0.169 4.510 4.340 0.001 0.000 0.228 220 Q C -1.705 174.253 176.000 -0.071 0.000 1.062 220 Q CA -1.218 54.601 55.803 0.026 0.000 0.967 220 Q CB -0.037 28.728 28.738 0.046 0.000 1.273 220 Q HN 0.259 nan 8.270 nan 0.000 0.554 221 P HA 0.078 nan 4.420 nan 0.000 0.267 221 P C 0.460 177.805 177.300 0.076 0.000 1.289 221 P CA 0.238 63.254 63.100 -0.139 0.000 0.866 221 P CB 0.173 31.484 31.700 -0.648 0.000 1.309 222 Y N 0.880 121.309 120.300 0.214 0.000 2.207 222 Y HA -0.130 4.421 4.550 0.001 0.000 0.287 222 Y C 2.061 178.048 175.900 0.146 0.000 1.156 222 Y CA 1.177 59.424 58.100 0.246 0.000 1.182 222 Y CB -1.346 37.267 38.460 0.255 0.000 0.979 222 Y HN -0.127 nan 8.280 nan 0.000 0.521 223 L N -0.231 121.158 121.223 0.275 0.000 2.549 223 L HA -0.186 4.154 4.340 0.001 0.000 0.230 223 L C 1.984 178.922 176.870 0.112 0.000 1.162 223 L CA 0.918 55.863 54.840 0.174 0.000 0.834 223 L CB -0.510 41.630 42.059 0.135 0.000 0.947 223 L HN 0.299 nan 8.230 nan 0.000 0.452 224 E N 0.585 120.849 120.200 0.107 0.000 2.153 224 E HA -0.201 4.150 4.350 0.001 0.000 0.194 224 E C 2.263 178.864 176.600 0.001 0.000 0.988 224 E CA 1.015 57.455 56.400 0.066 0.000 0.811 224 E CB 0.001 29.748 29.700 0.079 0.000 0.746 224 E HN 0.553 nan 8.360 nan 0.000 0.466 225 I N 1.355 121.902 120.570 -0.040 0.000 2.179 225 I HA -0.282 3.888 4.170 0.001 0.000 0.242 225 I C 1.755 177.633 176.117 -0.398 0.000 1.088 225 I CA 1.061 62.184 61.300 -0.296 0.000 1.357 225 I CB -0.340 37.525 38.000 -0.226 0.000 1.051 225 I HN 0.075 nan 8.210 nan 0.000 0.409 226 N N 0.699 119.354 118.700 -0.075 0.000 2.104 226 N HA -0.163 4.577 4.740 0.001 0.000 0.190 226 N C 1.917 177.455 175.510 0.047 0.000 1.024 226 N CA 1.659 54.751 53.050 0.071 0.000 0.853 226 N CB -0.367 38.205 38.487 0.141 0.000 1.008 226 N HN 0.177 nan 8.380 nan 0.000 0.424 227 S N -0.334 115.383 115.700 0.029 0.000 2.382 227 S HA -0.149 4.322 4.470 0.001 0.000 0.228 227 S C 1.667 176.284 174.600 0.029 0.000 1.027 227 S CA 0.710 58.935 58.200 0.040 0.000 0.991 227 S CB -0.455 62.773 63.200 0.046 0.000 0.823 227 S HN 0.444 nan 8.310 nan 0.000 0.469 228 Y N 1.809 122.013 120.300 -0.160 0.000 2.145 228 Y HA -0.175 4.375 4.550 0.001 0.000 0.286 228 Y C 1.728 177.594 175.900 -0.058 0.000 1.145 228 Y CA 1.380 59.376 58.100 -0.172 0.000 1.148 228 Y CB -0.555 37.700 38.460 -0.341 0.000 0.981 228 Y HN 0.176 nan 8.280 nan 0.000 0.507 229 F N 0.344 120.292 119.950 -0.003 0.000 2.216 229 F HA -0.101 4.427 4.527 0.001 0.000 0.300 229 F C 2.400 178.144 175.800 -0.093 0.000 1.085 229 F CA 1.308 59.256 58.000 -0.087 0.000 1.326 229 F CB -1.026 37.996 39.000 0.036 0.000 1.027 229 F HN -0.005 nan 8.300 nan 0.000 0.497 230 R N -0.018 120.554 120.500 0.121 0.000 2.120 230 R HA -0.092 4.249 4.340 0.001 0.000 0.234 230 R C 2.030 178.327 176.300 -0.006 0.000 1.123 230 R CA 1.117 57.252 56.100 0.059 0.000 0.975 230 R CB -0.242 30.088 30.300 0.051 0.000 0.866 230 R HN 0.243 nan 8.270 nan 0.000 0.446 231 R N -0.352 120.109 120.500 -0.064 0.000 2.280 231 R HA 0.076 4.417 4.340 0.001 0.000 0.195 231 R C -0.249 175.961 176.300 -0.150 0.000 0.935 231 R CA 0.397 56.435 56.100 -0.102 0.000 1.033 231 R CB 0.293 30.528 30.300 -0.109 0.000 0.964 231 R HN 0.117 nan 8.270 nan 0.000 0.489 232 N N -0.546 118.038 118.700 -0.192 0.000 2.727 232 N HA 0.004 4.744 4.740 0.001 0.000 0.252 232 N C -0.021 175.443 175.510 -0.076 0.000 1.283 232 N CA -0.181 52.762 53.050 -0.178 0.000 0.782 232 N CB 1.771 40.046 38.487 -0.354 0.000 1.199 232 N HN -0.048 nan 8.380 nan 0.000 0.520 233 S N -0.727 114.948 115.700 -0.042 0.000 2.474 233 S HA -0.133 4.337 4.470 0.001 0.000 0.235 233 S C 0.760 175.342 174.600 -0.030 0.000 0.997 233 S CA 0.231 58.418 58.200 -0.022 0.000 0.949 233 S CB -0.112 63.079 63.200 -0.015 0.000 0.766 233 S HN 0.469 nan 8.310 nan 0.000 0.517 234 D N 3.562 123.945 120.400 -0.029 0.000 2.502 234 D HA 0.104 4.745 4.640 0.001 0.000 0.249 234 D C -1.547 174.733 176.300 -0.035 0.000 1.188 234 D CA -1.687 52.300 54.000 -0.023 0.000 0.890 234 D CB 1.060 41.854 40.800 -0.010 0.000 1.140 234 D HN 0.078 nan 8.370 nan 0.000 0.505 235 P HA -0.149 nan 4.420 nan 0.000 0.216 235 P C 1.024 178.299 177.300 -0.041 0.000 1.150 235 P CA 1.385 64.453 63.100 -0.054 0.000 0.843 235 P CB 0.234 31.912 31.700 -0.037 0.000 0.787 236 K N -0.772 119.620 120.400 -0.014 0.000 2.211 236 K HA -0.056 4.265 4.320 0.001 0.000 0.203 236 K C 1.885 178.500 176.600 0.026 0.000 1.050 236 K CA 0.897 57.188 56.287 0.007 0.000 0.945 236 K CB -0.640 31.869 32.500 0.014 0.000 0.732 236 K HN 0.033 nan 8.250 nan 0.000 0.451 237 V N 1.459 121.392 119.914 0.032 0.000 2.427 237 V HA -0.228 3.893 4.120 0.001 0.000 0.248 237 V C 2.212 178.378 176.094 0.120 0.000 1.051 237 V CA 1.699 64.061 62.300 0.103 0.000 1.048 237 V CB -0.267 31.625 31.823 0.113 0.000 0.666 237 V HN 0.367 nan 8.190 nan 0.000 0.456 238 E N -0.049 120.108 120.200 -0.072 0.000 2.072 238 E HA -0.227 4.124 4.350 0.001 0.000 0.191 238 E C 2.180 178.776 176.600 -0.006 0.000 0.985 238 E CA 1.336 57.534 56.400 -0.336 0.000 0.801 238 E CB 0.014 29.325 29.700 -0.649 0.000 0.750 238 E HN 0.721 nan 8.360 nan 0.000 0.452 239 E N 0.414 120.637 120.200 0.039 0.000 2.051 239 E HA -0.229 4.122 4.350 0.001 0.000 0.192 239 E C 2.072 178.743 176.600 0.117 0.000 0.991 239 E CA 1.123 57.584 56.400 0.101 0.000 0.799 239 E CB -0.041 29.688 29.700 0.048 0.000 0.748 239 E HN -0.044 nan 8.360 nan 0.000 0.449 240 K N 1.322 121.773 120.400 0.084 0.000 2.009 240 K HA -0.137 4.183 4.320 0.001 0.000 0.210 240 K C 1.960 178.595 176.600 0.059 0.000 1.049 240 K CA 1.571 57.903 56.287 0.075 0.000 0.929 240 K CB -0.604 31.940 32.500 0.073 0.000 0.714 240 K HN 0.121 nan 8.250 nan 0.000 0.440 241 A N -0.160 122.700 122.820 0.066 0.000 1.873 241 A HA -0.164 4.156 4.320 0.001 0.000 0.218 241 A C 2.269 179.763 177.584 -0.151 0.000 1.193 241 A CA 1.896 53.899 52.037 -0.056 0.000 0.629 241 A CB -1.096 17.961 19.000 0.095 0.000 0.826 241 A HN 0.409 nan 8.150 nan 0.000 0.447 242 F N -0.387 119.607 119.950 0.074 0.000 2.293 242 F HA -0.104 4.423 4.527 0.001 0.000 0.300 242 F C 2.403 178.190 175.800 -0.021 0.000 1.086 242 F CA 1.369 59.383 58.000 0.023 0.000 1.375 242 F CB 0.004 39.036 39.000 0.052 0.000 1.045 242 F HN 0.400 nan 8.300 nan 0.000 0.516 243 E N 0.038 120.330 120.200 0.153 0.000 2.047 243 E HA -0.174 4.177 4.350 0.001 0.000 0.191 243 E C 2.004 178.670 176.600 0.110 0.000 0.987 243 E CA 1.761 58.216 56.400 0.092 0.000 0.799 243 E CB -0.045 29.713 29.700 0.098 0.000 0.752 243 E HN 0.240 nan 8.360 nan 0.000 0.449 244 T N 1.667 116.260 114.554 0.064 0.000 2.708 244 T HA -0.142 4.208 4.350 0.001 0.000 0.266 244 T C 1.925 176.668 174.700 0.072 0.000 1.037 244 T CA 1.227 63.359 62.100 0.053 0.000 1.146 244 T CB -0.256 68.505 68.868 -0.178 0.000 0.865 244 T HN 0.155 nan 8.240 nan 0.000 0.435 245 L N 1.740 122.858 121.223 -0.175 0.000 2.127 245 L HA -0.139 4.201 4.340 0.001 0.000 0.211 245 L C 2.876 179.860 176.870 0.190 0.000 1.089 245 L CA 1.363 56.060 54.840 -0.239 0.000 0.757 245 L CB -0.842 40.799 42.059 -0.696 0.000 0.899 245 L HN 0.401 nan 8.230 nan 0.000 0.434 246 S N -0.976 114.794 115.700 0.117 0.000 2.400 246 S HA -0.229 4.241 4.470 0.001 0.000 0.232 246 S C 1.789 176.413 174.600 0.040 0.000 1.025 246 S CA 0.999 59.224 58.200 0.042 0.000 0.993 246 S CB -0.790 62.311 63.200 -0.164 0.000 0.808 246 S HN 0.432 nan 8.310 nan 0.000 0.478 247 Y N 0.592 120.913 120.300 0.036 0.000 2.571 247 Y HA 0.208 4.759 4.550 0.001 0.000 0.294 247 Y C 1.095 176.908 175.900 -0.145 0.000 1.141 247 Y CA 0.374 58.386 58.100 -0.147 0.000 1.308 247 Y CB -0.379 37.432 38.460 -1.082 0.000 1.002 247 Y HN 0.339 nan 8.280 nan 0.000 0.551 248 F N -2.024 118.282 119.950 0.593 0.000 2.746 248 F HA 0.161 4.689 4.527 0.001 0.000 0.320 248 F C 0.566 176.719 175.800 0.588 0.000 1.097 248 F CA -0.793 57.584 58.000 0.629 0.000 1.195 248 F CB 0.307 39.542 39.000 0.391 0.000 1.056 248 F HN -0.240 nan 8.300 nan 0.000 0.562 249 D N 1.987 122.757 120.400 0.617 0.000 2.417 249 D HA 0.063 4.704 4.640 0.001 0.000 0.250 249 D C 1.426 177.791 176.300 0.109 0.000 1.166 249 D CA 0.307 54.514 54.000 0.345 0.000 0.881 249 D CB 1.129 42.087 40.800 0.263 0.000 1.164 249 D HN 0.190 nan 8.370 nan 0.000 0.467 250 L N 4.530 125.759 121.223 0.010 0.000 2.187 250 L HA -0.196 4.144 4.340 0.001 0.000 0.213 250 L C 2.307 179.102 176.870 -0.126 0.000 1.100 250 L CA 0.846 55.659 54.840 -0.046 0.000 0.765 250 L CB -0.499 41.533 42.059 -0.045 0.000 0.904 250 L HN 0.621 nan 8.230 nan 0.000 0.437 251 I N -3.036 117.430 120.570 -0.174 0.000 2.756 251 I HA -0.160 4.011 4.170 0.001 0.000 0.262 251 I C 1.688 177.449 176.117 -0.593 0.000 1.225 251 I CA 1.296 62.384 61.300 -0.353 0.000 1.472 251 I CB -0.367 37.415 38.000 -0.363 0.000 1.094 251 I HN 0.237 nan 8.210 nan 0.000 0.454 252 N N 0.947 119.370 118.700 -0.462 0.000 2.356 252 N HA 0.206 4.947 4.740 0.001 0.000 0.178 252 N C 1.730 176.836 175.510 -0.674 0.000 1.075 252 N CA 0.653 53.287 53.050 -0.694 0.000 0.889 252 N CB 0.548 38.514 38.487 -0.867 0.000 0.999 252 N HN 0.420 nan 8.380 nan 0.000 0.464 253 L N 0.361 121.366 121.223 -0.364 0.000 2.357 253 L HA 0.237 4.578 4.340 0.001 0.000 0.211 253 L C 2.341 179.037 176.870 -0.290 0.000 1.075 253 L CA 0.260 54.885 54.840 -0.359 0.000 0.830 253 L CB -0.289 41.672 42.059 -0.163 0.000 0.996 253 L HN -0.030 nan 8.230 nan 0.000 0.467 254 A N 0.925 123.625 122.820 -0.200 0.000 1.915 254 A HA -0.276 4.045 4.320 0.001 0.000 0.220 254 A C 2.319 179.861 177.584 -0.070 0.000 1.198 254 A CA 2.191 54.166 52.037 -0.102 0.000 0.647 254 A CB -1.484 17.486 19.000 -0.051 0.000 0.825 254 A HN 0.457 nan 8.150 nan 0.000 0.456 255 G N -2.452 106.273 108.800 -0.125 0.000 2.479 255 G HA2 -0.213 3.747 3.960 0.001 0.000 0.220 255 G HA3 -0.213 3.747 3.960 0.001 0.000 0.220 255 G C 1.112 176.113 174.900 0.167 0.000 1.115 255 G CA 0.921 46.008 45.100 -0.023 0.000 0.757 255 G HN 0.640 nan 8.290 nan 0.000 0.560 256 W N 0.326 121.620 121.300 -0.010 0.000 3.003 256 W HA 0.341 5.002 4.660 0.001 0.000 0.257 256 W C 0.526 177.026 176.519 -0.030 0.000 1.308 256 W CA -1.150 56.189 57.345 -0.010 0.000 1.529 256 W CB -0.672 28.786 29.460 -0.003 0.000 1.115 256 W HN -0.179 nan 8.180 nan 0.000 0.659 257 V N 3.377 123.389 119.914 0.164 0.000 2.479 257 V HA -0.011 4.110 4.120 0.001 0.000 0.281 257 V C 1.151 177.277 176.094 0.054 0.000 1.031 257 V CA 0.382 62.729 62.300 0.077 0.000 1.038 257 V CB 0.730 32.569 31.823 0.027 0.000 0.981 257 V HN -0.016 nan 8.190 nan 0.000 0.478 258 K N 2.931 123.354 120.400 0.040 0.000 2.373 258 K HA 0.212 4.532 4.320 0.001 0.000 0.200 258 K C 0.316 176.924 176.600 0.013 0.000 1.054 258 K CA -0.107 56.194 56.287 0.024 0.000 1.065 258 K CB 0.723 33.234 32.500 0.018 0.000 0.886 258 K HN 0.625 nan 8.250 nan 0.000 0.546 259 Q N 1.598 121.406 119.800 0.012 0.000 2.306 259 Q HA 0.210 4.550 4.340 0.001 0.000 0.241 259 Q C -2.583 173.425 176.000 0.013 0.000 0.948 259 Q CA -1.926 53.879 55.803 0.004 0.000 0.886 259 Q CB 0.220 28.960 28.738 0.004 0.000 1.227 259 Q HN -0.124 nan 8.270 nan 0.000 0.457 260 P HA -0.008 nan 4.420 nan 0.000 0.264 260 P C -1.030 176.364 177.300 0.158 0.000 1.193 260 P CA 0.332 63.457 63.100 0.041 0.000 0.763 260 P CB 0.667 32.265 31.700 -0.171 0.000 0.810 261 T N 3.948 118.576 114.554 0.125 0.000 2.861 261 T HA 0.536 4.886 4.350 0.001 0.000 0.287 261 T C -0.904 173.722 174.700 -0.124 0.000 1.003 261 T CA -0.394 61.719 62.100 0.021 0.000 0.977 261 T CB 0.853 69.733 68.868 0.020 0.000 0.996 261 T HN 0.113 nan 8.240 nan 0.000 0.448 262 L N 3.924 124.910 121.223 -0.395 0.000 2.349 262 L HA 0.754 5.095 4.340 0.001 0.000 0.278 262 L C -1.037 175.756 176.870 -0.129 0.000 0.996 262 L CA -0.380 54.207 54.840 -0.420 0.000 0.825 262 L CB 1.115 42.556 42.059 -1.031 0.000 1.243 262 L HN 0.699 nan 8.230 nan 0.000 0.412 263 M N 3.637 123.186 119.600 -0.086 0.000 2.690 263 M HA 0.882 5.362 4.480 0.001 0.000 0.302 263 M C -0.799 175.263 176.300 -0.397 0.000 1.234 263 M CA -0.699 54.497 55.300 -0.174 0.000 0.853 263 M CB 2.379 34.870 32.600 -0.181 0.000 1.748 263 M HN 0.725 nan 8.290 nan 0.000 0.469 264 A N 1.620 124.062 122.820 -0.630 0.000 2.498 264 A HA 0.956 5.277 4.320 0.001 0.000 0.298 264 A C -1.857 175.533 177.584 -0.323 0.000 1.075 264 A CA -0.558 51.018 52.037 -0.768 0.000 0.714 264 A CB 1.851 19.752 19.000 -1.831 0.000 1.299 264 A HN 0.730 nan 8.150 nan 0.000 0.407 265 I N 0.123 120.620 120.570 -0.122 0.000 2.710 265 I HA 0.624 4.794 4.170 0.001 0.000 0.290 265 I C -0.004 176.216 176.117 0.172 0.000 1.318 265 I CA 0.026 61.366 61.300 0.068 0.000 1.045 265 I CB 1.974 39.963 38.000 -0.018 0.000 1.307 265 I HN 0.946 nan 8.210 nan 0.000 0.424 266 G N 6.513 115.438 108.800 0.208 0.000 2.348 266 G HA2 0.482 4.442 3.960 0.001 0.000 0.312 266 G HA3 0.482 4.442 3.960 0.001 0.000 0.312 266 G C 0.449 175.469 174.900 0.200 0.000 1.126 266 G CA -0.551 44.693 45.100 0.240 0.000 0.865 266 G HN 0.743 nan 8.290 nan 0.000 0.474 267 L N 2.206 123.528 121.223 0.164 0.000 2.465 267 L HA 0.077 4.418 4.340 0.001 0.000 0.224 267 L C 1.803 178.787 176.870 0.190 0.000 1.145 267 L CA 0.755 55.669 54.840 0.123 0.000 0.834 267 L CB -0.191 41.885 42.059 0.028 0.000 0.944 267 L HN 0.737 nan 8.230 nan 0.000 0.451 268 I N -4.561 116.136 120.570 0.212 0.000 3.877 268 I HA 0.240 4.411 4.170 0.001 0.000 0.332 268 I C 0.149 176.398 176.117 0.221 0.000 1.525 268 I CA -0.490 60.964 61.300 0.256 0.000 1.146 268 I CB 0.001 38.078 38.000 0.128 0.000 1.137 268 I HN -0.107 nan 8.210 nan 0.000 0.424 269 D N 3.123 123.687 120.400 0.274 0.000 2.358 269 D HA 0.062 4.703 4.640 0.001 0.000 0.258 269 D C 0.531 176.964 176.300 0.221 0.000 1.223 269 D CA 0.271 54.389 54.000 0.196 0.000 0.886 269 D CB 1.176 42.089 40.800 0.188 0.000 1.120 269 D HN 0.378 nan 8.370 nan 0.000 0.482 270 K N 3.345 123.743 120.400 -0.003 0.000 2.367 270 K HA 0.162 4.482 4.320 0.001 0.000 0.194 270 K C 1.513 178.113 176.600 0.001 0.000 1.027 270 K CA 0.029 56.238 56.287 -0.130 0.000 1.075 270 K CB 0.907 33.215 32.500 -0.319 0.000 0.845 270 K HN 0.472 nan 8.250 nan 0.000 0.529 271 I N 0.851 121.392 120.570 -0.048 0.000 2.556 271 I HA -0.090 4.080 4.170 0.001 0.000 0.251 271 I C 0.751 176.901 176.117 0.055 0.000 1.105 271 I CA 0.843 62.044 61.300 -0.165 0.000 1.436 271 I CB 0.322 37.896 38.000 -0.710 0.000 1.139 271 I HN 0.018 nan 8.210 nan 0.000 0.438 272 T N -0.081 114.547 114.554 0.123 0.000 3.250 272 T HA 0.418 4.768 4.350 0.001 0.000 0.391 272 T C -2.594 172.322 174.700 0.359 0.000 1.502 272 T CA -2.079 60.258 62.100 0.396 0.000 1.320 272 T CB 0.524 69.672 68.868 0.468 0.000 1.102 272 T HN -0.190 nan 8.240 nan 0.000 0.610 273 P HA 0.072 nan 4.420 nan 0.000 0.263 273 P C -1.735 175.684 177.300 0.198 0.000 1.175 273 P CA -0.911 62.368 63.100 0.300 0.000 0.761 273 P CB 0.220 32.051 31.700 0.219 0.000 0.794 274 P HA -0.299 nan 4.420 nan 0.000 0.217 274 P C 1.606 179.052 177.300 0.244 0.000 1.158 274 P CA 2.250 65.472 63.100 0.204 0.000 0.887 274 P CB -0.339 31.405 31.700 0.074 0.000 0.792 275 S N -1.068 114.634 115.700 0.003 0.000 2.370 275 S HA -0.224 4.246 4.470 0.001 0.000 0.226 275 S C 2.011 176.743 174.600 0.220 0.000 1.033 275 S CA 2.284 60.460 58.200 -0.040 0.000 1.011 275 S CB -2.259 60.708 63.200 -0.388 0.000 0.852 275 S HN 0.344 nan 8.310 nan 0.000 0.457 276 T N -0.454 114.199 114.554 0.164 0.000 2.951 276 T HA 0.093 4.444 4.350 0.001 0.000 0.268 276 T C 1.719 176.549 174.700 0.216 0.000 1.073 276 T CA 0.970 63.178 62.100 0.181 0.000 1.134 276 T CB -0.680 68.241 68.868 0.089 0.000 0.884 276 T HN 0.271 nan 8.240 nan 0.000 0.479 277 V N -0.102 119.961 119.914 0.248 0.000 2.446 277 V HA 0.124 4.244 4.120 0.001 0.000 0.244 277 V C 2.243 178.444 176.094 0.177 0.000 1.039 277 V CA 0.970 63.385 62.300 0.191 0.000 1.045 277 V CB -0.821 31.099 31.823 0.161 0.000 0.681 277 V HN 0.354 nan 8.190 nan 0.000 0.459 278 F N 1.042 121.072 119.950 0.133 0.000 2.216 278 F HA -0.104 4.424 4.527 0.001 0.000 0.300 278 F C 2.414 178.318 175.800 0.174 0.000 1.085 278 F CA 1.310 59.405 58.000 0.159 0.000 1.326 278 F CB -0.660 38.424 39.000 0.140 0.000 1.027 278 F HN 0.090 nan 8.300 nan 0.000 0.497 279 A N 0.000 123.042 122.820 0.369 0.000 1.883 279 A HA -0.149 4.171 4.320 0.001 0.000 0.217 279 A C 2.431 180.106 177.584 0.151 0.000 1.186 279 A CA 1.951 54.087 52.037 0.164 0.000 0.624 279 A CB -1.349 17.759 19.000 0.180 0.000 0.822 279 A HN 0.316 nan 8.150 nan 0.000 0.444 280 A N -1.644 121.266 122.820 0.151 0.000 1.877 280 A HA -0.108 4.213 4.320 0.001 0.000 0.216 280 A C 2.174 179.816 177.584 0.097 0.000 1.186 280 A CA 1.712 53.812 52.037 0.106 0.000 0.620 280 A CB -0.884 18.158 19.000 0.071 0.000 0.822 280 A HN 0.730 nan 8.150 nan 0.000 0.443 281 Y N 1.496 121.777 120.300 -0.031 0.000 2.165 281 Y HA -0.202 4.348 4.550 0.001 0.000 0.286 281 Y C 1.948 177.809 175.900 -0.065 0.000 1.155 281 Y CA 2.092 60.145 58.100 -0.079 0.000 1.164 281 Y CB -0.229 38.123 38.460 -0.179 0.000 0.978 281 Y HN 0.321 nan 8.280 nan 0.000 0.513 282 N N -0.869 117.790 118.700 -0.068 0.000 2.512 282 N HA -0.141 4.599 4.740 0.001 0.000 0.183 282 N C 1.025 176.322 175.510 -0.355 0.000 1.073 282 N CA 0.948 53.862 53.050 -0.226 0.000 0.911 282 N CB -0.343 38.054 38.487 -0.150 0.000 0.964 282 N HN 0.534 nan 8.380 nan 0.000 0.447 283 H N -0.234 118.739 119.070 -0.162 0.000 2.551 283 H HA 0.244 4.800 4.556 0.001 0.000 0.271 283 H C 0.261 175.489 175.328 -0.166 0.000 0.984 283 H CA -0.104 55.847 56.048 -0.161 0.000 1.164 283 H CB 0.758 30.424 29.762 -0.160 0.000 1.437 283 H HN 0.084 nan 8.280 nan 0.000 0.550 284 L N 1.671 122.816 121.223 -0.130 0.000 2.331 284 L HA 0.144 4.485 4.340 0.001 0.000 0.278 284 L C 0.346 177.122 176.870 -0.157 0.000 1.106 284 L CA 0.229 54.983 54.840 -0.143 0.000 0.824 284 L CB 0.997 42.931 42.059 -0.209 0.000 1.142 284 L HN -0.008 nan 8.230 nan 0.000 0.443 285 E N 2.539 122.690 120.200 -0.080 0.000 2.683 285 E HA 0.330 4.681 4.350 0.001 0.000 0.224 285 E C -0.729 175.849 176.600 -0.036 0.000 1.046 285 E CA -0.131 56.231 56.400 -0.063 0.000 0.811 285 E CB 1.538 31.222 29.700 -0.027 0.000 1.296 285 E HN 0.567 nan 8.360 nan 0.000 0.421 286 T N 0.280 114.804 114.554 -0.050 0.000 2.700 286 T HA 0.014 4.365 4.350 0.001 0.000 0.307 286 T C -1.649 173.044 174.700 -0.011 0.000 1.580 286 T CA -0.793 61.296 62.100 -0.018 0.000 0.992 286 T CB 1.478 70.342 68.868 -0.007 0.000 1.577 286 T HN 0.175 nan 8.240 nan 0.000 0.496 287 D N 2.130 122.542 120.400 0.020 0.000 2.389 287 D HA 0.243 4.883 4.640 0.001 0.000 0.263 287 D C -0.124 176.219 176.300 0.072 0.000 1.255 287 D CA 0.669 54.701 54.000 0.054 0.000 0.914 287 D CB 0.210 41.054 40.800 0.073 0.000 1.116 287 D HN 0.613 nan 8.370 nan 0.000 0.502 288 K N 1.724 122.172 120.400 0.080 0.000 2.522 288 K HA 0.666 4.986 4.320 0.001 0.000 0.275 288 K C -1.600 175.129 176.600 0.214 0.000 1.006 288 K CA -1.018 55.344 56.287 0.126 0.000 0.890 288 K CB 2.164 34.682 32.500 0.030 0.000 1.475 288 K HN 0.076 nan 8.250 nan 0.000 0.441 289 D N 0.490 121.055 120.400 0.276 0.000 2.878 289 D HA 0.284 4.924 4.640 0.001 0.000 0.211 289 D C -2.208 174.043 176.300 -0.082 0.000 1.271 289 D CA -0.529 53.567 54.000 0.159 0.000 0.845 289 D CB 1.862 42.717 40.800 0.093 0.000 1.679 289 D HN 0.505 nan 8.370 nan 0.000 0.536 290 L N 3.310 124.257 121.223 -0.460 0.000 2.316 290 L HA 0.551 4.892 4.340 0.001 0.000 0.280 290 L C -0.949 175.632 176.870 -0.481 0.000 1.006 290 L CA -0.490 53.889 54.840 -0.768 0.000 0.836 290 L CB 1.008 42.085 42.059 -1.637 0.000 1.221 290 L HN 0.174 nan 8.230 nan 0.000 0.418 291 K N 4.822 125.009 120.400 -0.355 0.000 2.276 291 K HA 0.408 4.728 4.320 0.001 0.000 0.285 291 K C -0.892 175.345 176.600 -0.606 0.000 1.062 291 K CA -0.341 55.718 56.287 -0.379 0.000 0.918 291 K CB 1.543 34.000 32.500 -0.072 0.000 1.055 291 K HN 0.432 nan 8.250 nan 0.000 0.477 292 V N 4.645 124.186 119.914 -0.621 0.000 2.427 292 V HA 0.278 4.398 4.120 0.001 0.000 0.286 292 V C -0.827 174.884 176.094 -0.639 0.000 1.034 292 V CA -0.796 61.232 62.300 -0.453 0.000 0.893 292 V CB 0.572 32.297 31.823 -0.163 0.000 0.982 292 V HN 0.503 nan 8.190 nan 0.000 0.452 293 Y N 4.091 124.396 120.300 0.008 0.000 2.447 293 Y HA 0.442 4.992 4.550 0.001 0.000 0.325 293 Y C 1.040 176.997 175.900 0.095 0.000 0.976 293 Y CA -0.905 57.249 58.100 0.090 0.000 1.280 293 Y CB 1.255 39.771 38.460 0.093 0.000 1.104 293 Y HN 0.611 nan 8.280 nan 0.000 0.486 294 R N 1.483 122.010 120.500 0.044 0.000 2.103 294 R HA -0.200 4.140 4.340 0.001 0.000 0.242 294 R C 0.261 176.378 176.300 -0.305 0.000 1.142 294 R CA 2.054 58.001 56.100 -0.255 0.000 0.960 294 R CB -0.485 29.433 30.300 -0.638 0.000 0.858 294 R HN 0.691 nan 8.270 nan 0.000 0.439 295 Y N -1.243 119.168 120.300 0.186 0.000 2.470 295 Y HA 0.316 4.866 4.550 0.001 0.000 0.284 295 Y C -0.338 175.427 175.900 -0.225 0.000 1.188 295 Y CA -0.580 57.506 58.100 -0.022 0.000 1.269 295 Y CB 0.021 38.407 38.460 -0.123 0.000 1.094 295 Y HN -0.129 nan 8.280 nan 0.000 0.518 296 F N -0.992 119.054 119.950 0.161 0.000 2.575 296 F HA 0.726 5.253 4.527 0.001 0.000 0.330 296 F C 0.955 176.792 175.800 0.063 0.000 1.056 296 F CA -1.013 57.045 58.000 0.097 0.000 0.964 296 F CB 1.354 40.383 39.000 0.047 0.000 1.258 296 F HN -0.102 nan 8.300 nan 0.000 0.484 297 G N -1.073 107.850 108.800 0.205 0.000 3.286 297 G HA2 0.165 4.125 3.960 0.001 0.000 0.166 297 G HA3 0.165 4.125 3.960 0.001 0.000 0.166 297 G C -1.355 173.509 174.900 -0.060 0.000 1.155 297 G CA -0.375 44.782 45.100 0.095 0.000 0.871 297 G HN 0.575 nan 8.290 nan 0.000 0.637 298 H N 1.446 120.390 119.070 -0.210 0.000 2.982 298 H HA 0.426 4.982 4.556 0.001 0.000 0.261 298 H C 0.157 175.342 175.328 -0.239 0.000 1.603 298 H CA 0.242 56.011 56.048 -0.465 0.000 1.398 298 H CB -0.551 29.057 29.762 -0.257 0.000 1.693 298 H HN 0.565 nan 8.280 nan 0.000 0.535 299 E N 2.156 122.186 120.200 -0.284 0.000 2.442 299 E HA 0.071 4.421 4.350 0.001 0.000 0.278 299 E C -1.280 175.436 176.600 0.193 0.000 1.082 299 E CA -1.124 55.307 56.400 0.052 0.000 0.861 299 E CB 0.530 30.320 29.700 0.150 0.000 1.462 299 E HN 0.185 nan 8.360 nan 0.000 0.458 300 F N 1.851 121.866 119.950 0.108 0.000 2.543 300 F HA 0.371 4.898 4.527 0.001 0.000 0.375 300 F C -0.442 175.349 175.800 -0.016 0.000 1.075 300 F CA -0.049 57.999 58.000 0.080 0.000 1.225 300 F CB 0.351 39.384 39.000 0.056 0.000 1.099 300 F HN 0.309 nan 8.300 nan 0.000 0.561 301 I N 9.741 129.796 120.570 -0.859 0.000 2.405 301 I HA 0.198 4.369 4.170 0.001 0.000 0.280 301 I C -1.774 173.567 176.117 -1.293 0.000 1.027 301 I CA -1.831 58.768 61.300 -1.168 0.000 1.161 301 I CB 1.360 38.668 38.000 -1.153 0.000 1.300 301 I HN 0.498 nan 8.210 nan 0.000 0.463 302 P HA -0.287 nan 4.420 nan 0.000 0.217 302 P C 1.607 178.652 177.300 -0.427 0.000 1.158 302 P CA 1.656 64.374 63.100 -0.636 0.000 0.887 302 P CB 0.316 31.904 31.700 -0.188 0.000 0.792 303 A N -1.664 120.901 122.820 -0.426 0.000 1.978 303 A HA -0.217 4.103 4.320 0.001 0.000 0.220 303 A C 2.076 179.578 177.584 -0.137 0.000 1.170 303 A CA 1.478 53.396 52.037 -0.198 0.000 0.636 303 A CB -1.793 17.172 19.000 -0.059 0.000 0.810 303 A HN 0.171 nan 8.150 nan 0.000 0.448 304 F N 0.181 119.816 119.950 -0.525 0.000 2.456 304 F HA -0.017 4.511 4.527 0.001 0.000 0.298 304 F C 2.212 177.905 175.800 -0.180 0.000 1.104 304 F CA 1.567 59.397 58.000 -0.284 0.000 1.435 304 F CB -0.232 38.523 39.000 -0.409 0.000 1.078 304 F HN 0.311 nan 8.300 nan 0.000 0.546 305 Q N 0.127 119.742 119.800 -0.308 0.000 2.084 305 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 305 Q C 2.071 177.978 176.000 -0.155 0.000 0.978 305 Q CA 2.602 58.288 55.803 -0.194 0.000 0.844 305 Q CB -0.761 27.972 28.738 -0.009 0.000 0.898 305 Q HN 0.340 nan 8.270 nan 0.000 0.426 306 T N 1.147 115.636 114.554 -0.108 0.000 2.674 306 T HA -0.144 4.206 4.350 0.001 0.000 0.265 306 T C 1.431 176.097 174.700 -0.058 0.000 1.039 306 T CA 1.400 63.476 62.100 -0.040 0.000 1.150 306 T CB -0.264 68.602 68.868 -0.003 0.000 0.864 306 T HN 0.332 nan 8.240 nan 0.000 0.427 307 E N 1.205 121.336 120.200 -0.115 0.000 2.049 307 E HA -0.184 4.166 4.350 0.001 0.000 0.198 307 E C 2.201 178.692 176.600 -0.183 0.000 1.007 307 E CA 1.251 57.579 56.400 -0.119 0.000 0.809 307 E CB -0.333 29.290 29.700 -0.128 0.000 0.749 307 E HN 0.492 nan 8.360 nan 0.000 0.450 308 K N 0.785 120.912 120.400 -0.455 0.000 2.009 308 K HA -0.137 4.183 4.320 0.001 0.000 0.210 308 K C 2.449 179.070 176.600 0.036 0.000 1.049 308 K CA 1.149 57.246 56.287 -0.318 0.000 0.929 308 K CB -0.222 32.022 32.500 -0.426 0.000 0.714 308 K HN 0.037 nan 8.250 nan 0.000 0.440 309 L N 0.539 121.794 121.223 0.055 0.000 2.079 309 L HA -0.185 4.155 4.340 0.001 0.000 0.210 309 L C 2.741 179.720 176.870 0.181 0.000 1.081 309 L CA 1.379 56.316 54.840 0.161 0.000 0.752 309 L CB -0.495 41.623 42.059 0.100 0.000 0.896 309 L HN 0.324 nan 8.230 nan 0.000 0.433 310 S N -0.385 115.393 115.700 0.130 0.000 2.368 310 S HA -0.197 4.274 4.470 0.001 0.000 0.224 310 S C 1.952 176.652 174.600 0.166 0.000 1.029 310 S CA 0.992 59.269 58.200 0.129 0.000 0.988 310 S CB -0.289 62.969 63.200 0.097 0.000 0.838 310 S HN 0.406 nan 8.310 nan 0.000 0.462 311 F N 1.977 121.955 119.950 0.048 0.000 2.084 311 F HA 0.036 4.563 4.527 0.001 0.000 0.296 311 F C 1.849 177.756 175.800 0.178 0.000 1.111 311 F CA 1.546 59.615 58.000 0.115 0.000 1.224 311 F CB -0.352 38.696 39.000 0.080 0.000 0.991 311 F HN 0.171 nan 8.300 nan 0.000 0.471 312 L N 0.059 121.445 121.223 0.272 0.000 2.083 312 L HA -0.241 4.099 4.340 0.001 0.000 0.209 312 L C 2.606 179.597 176.870 0.201 0.000 1.083 312 L CA 1.702 56.630 54.840 0.146 0.000 0.752 312 L CB -0.861 41.219 42.059 0.034 0.000 0.899 312 L HN 0.327 nan 8.230 nan 0.000 0.433 313 Q N 0.611 120.547 119.800 0.226 0.000 2.050 313 Q HA -0.270 4.070 4.340 0.001 0.000 0.202 313 Q C 2.297 178.325 176.000 0.046 0.000 0.980 313 Q CA 1.839 57.757 55.803 0.191 0.000 0.840 313 Q CB 0.030 28.866 28.738 0.162 0.000 0.898 313 Q HN 0.339 nan 8.270 nan 0.000 0.424 314 K N -0.875 119.487 120.400 -0.062 0.000 2.057 314 K HA -0.193 4.128 4.320 0.001 0.000 0.207 314 K C 1.633 178.028 176.600 -0.342 0.000 1.049 314 K CA 1.531 57.679 56.287 -0.231 0.000 0.931 314 K CB -0.070 32.217 32.500 -0.355 0.000 0.714 314 K HN 0.414 nan 8.250 nan 0.000 0.440 315 H N -0.584 118.365 119.070 -0.202 0.000 2.547 315 H HA 0.109 4.666 4.556 0.001 0.000 0.272 315 H C 1.724 177.010 175.328 -0.070 0.000 0.971 315 H CA 0.892 56.819 56.048 -0.201 0.000 1.245 315 H CB 0.551 30.067 29.762 -0.410 0.000 1.440 315 H HN 0.213 nan 8.280 nan 0.000 0.540 316 L N -1.229 120.061 121.223 0.111 0.000 2.666 316 L HA 0.021 4.361 4.340 0.001 0.000 0.184 316 L C 2.016 178.969 176.870 0.139 0.000 1.092 316 L CA -0.015 54.925 54.840 0.168 0.000 0.857 316 L CB -0.132 42.106 42.059 0.299 0.000 1.281 316 L HN -0.012 nan 8.230 nan 0.000 0.489 317 L N 0.763 122.078 121.223 0.153 0.000 1.989 317 L HA -0.045 4.295 4.340 0.001 0.000 0.211 317 L C 1.309 178.187 176.870 0.014 0.000 1.071 317 L CA 1.610 56.457 54.840 0.010 0.000 0.749 317 L CB -0.401 41.649 42.059 -0.016 0.000 0.890 317 L HN 0.029 nan 8.230 nan 0.000 0.431 318 L N 0.000 121.235 121.223 0.020 0.000 2.949 318 L HA 0.000 4.341 4.340 0.001 0.000 0.249 318 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 318 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 318 L HN 0.000 nan 8.230 nan 0.000 0.502