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 2jk3_1_A DATA FIRST_RESID 4 DATA SEQUENCE SREQTMENIL KAAKKKFGER GYEGTSIQEI AKEAKVNVAM ASYYFNGKEN DATA SEQUENCE LYYEVFKKYG LANELPNFLE KNQFNPINAL REYLTVFTTH IKENPEIGTL DATA SEQUENCE AYEEIIKESA RLEKIKPYFI GSFEQLKEIL QEGEKQGVFH FFSINHTIHW DATA SEQUENCE ITSIVLFPKF KKFIDGXXXX XGLVSRIISA LTDKPNI 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.619 174.600 0.032 0.000 1.055 4 S CA 0.000 58.213 58.200 0.021 0.000 1.107 4 S CB 0.000 63.215 63.200 0.025 0.000 0.593 5 R N 1.657 122.184 120.500 0.045 0.000 2.080 5 R HA -0.087 4.253 4.340 0.001 0.000 0.236 5 R C 1.693 177.972 176.300 -0.035 0.000 1.137 5 R CA 2.206 58.349 56.100 0.072 0.000 0.943 5 R CB -0.577 29.785 30.300 0.103 0.000 0.846 5 R HN 0.618 nan 8.270 nan 0.000 0.431 6 E N 0.150 120.332 120.200 -0.030 0.000 2.058 6 E HA -0.208 4.142 4.350 0.001 0.000 0.194 6 E C 2.333 178.903 176.600 -0.049 0.000 0.997 6 E CA 1.406 57.773 56.400 -0.054 0.000 0.801 6 E CB -0.021 29.663 29.700 -0.026 0.000 0.746 6 E HN 0.338 nan 8.360 nan 0.000 0.450 7 Q N 0.030 119.818 119.800 -0.020 0.000 2.061 7 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 7 Q C 2.383 178.379 176.000 -0.007 0.000 0.984 7 Q CA 1.758 57.557 55.803 -0.007 0.000 0.846 7 Q CB -0.654 28.087 28.738 0.006 0.000 0.902 7 Q HN 0.323 nan 8.270 nan 0.000 0.421 8 T N 1.208 115.756 114.554 -0.010 0.000 2.720 8 T HA -0.154 4.197 4.350 0.001 0.000 0.268 8 T C 1.967 176.646 174.700 -0.036 0.000 1.037 8 T CA 1.480 63.585 62.100 0.008 0.000 1.144 8 T CB -0.159 68.745 68.868 0.059 0.000 0.864 8 T HN 0.239 nan 8.240 nan 0.000 0.444 9 M N 0.501 120.005 119.600 -0.161 0.000 2.099 9 M HA -0.062 4.418 4.480 0.001 0.000 0.262 9 M C 2.518 178.854 176.300 0.060 0.000 1.067 9 M CA 1.464 56.671 55.300 -0.155 0.000 1.124 9 M CB -0.310 32.094 32.600 -0.326 0.000 1.353 9 M HN 0.263 nan 8.290 nan 0.000 0.410 10 E N 0.573 120.779 120.200 0.009 0.000 2.058 10 E HA -0.224 4.126 4.350 0.001 0.000 0.194 10 E C 1.583 178.216 176.600 0.055 0.000 0.997 10 E CA 1.430 57.846 56.400 0.025 0.000 0.801 10 E CB 0.072 29.778 29.700 0.009 0.000 0.746 10 E HN 0.427 nan 8.360 nan 0.000 0.450 11 N N 0.389 119.116 118.700 0.046 0.000 2.137 11 N HA -0.179 4.562 4.740 0.001 0.000 0.190 11 N C 1.760 177.307 175.510 0.062 0.000 1.017 11 N CA 1.150 54.230 53.050 0.049 0.000 0.859 11 N CB -0.212 38.300 38.487 0.043 0.000 1.002 11 N HN 0.286 nan 8.380 nan 0.000 0.428 12 I N 0.020 120.647 120.570 0.094 0.000 2.406 12 I HA -0.126 4.044 4.170 0.001 0.000 0.249 12 I C 1.960 178.094 176.117 0.028 0.000 1.122 12 I CA 0.541 61.909 61.300 0.113 0.000 1.431 12 I CB -0.081 38.092 38.000 0.289 0.000 1.087 12 I HN 0.051 nan 8.210 nan 0.000 0.424 13 L N 0.546 121.770 121.223 0.003 0.000 2.027 13 L HA -0.199 4.141 4.340 0.001 0.000 0.206 13 L C 2.641 179.611 176.870 0.167 0.000 1.074 13 L CA 1.369 56.193 54.840 -0.025 0.000 0.745 13 L CB -0.494 41.507 42.059 -0.096 0.000 0.898 13 L HN 0.183 nan 8.230 nan 0.000 0.433 14 K N 0.295 120.800 120.400 0.175 0.000 2.020 14 K HA -0.259 4.061 4.320 0.001 0.000 0.212 14 K C 2.110 178.693 176.600 -0.030 0.000 1.050 14 K CA 1.727 58.058 56.287 0.074 0.000 0.929 14 K CB -0.174 32.363 32.500 0.062 0.000 0.714 14 K HN 0.290 nan 8.250 nan 0.000 0.443 15 A N 0.926 123.741 122.820 -0.009 0.000 1.908 15 A HA -0.174 4.147 4.320 0.001 0.000 0.218 15 A C 2.318 179.863 177.584 -0.064 0.000 1.181 15 A CA 2.119 54.133 52.037 -0.039 0.000 0.627 15 A CB -0.879 18.107 19.000 -0.024 0.000 0.818 15 A HN 0.527 nan 8.150 nan 0.000 0.445 16 A N -0.293 122.506 122.820 -0.036 0.000 1.908 16 A HA -0.216 4.105 4.320 0.001 0.000 0.218 16 A C 2.150 179.787 177.584 0.088 0.000 1.181 16 A CA 2.170 54.195 52.037 -0.020 0.000 0.627 16 A CB -0.480 18.564 19.000 0.074 0.000 0.818 16 A HN 0.586 nan 8.150 nan 0.000 0.445 17 K N -0.224 120.192 120.400 0.027 0.000 2.025 17 K HA -0.171 4.150 4.320 0.001 0.000 0.207 17 K C 2.217 178.784 176.600 -0.056 0.000 1.049 17 K CA 1.721 57.971 56.287 -0.062 0.000 0.933 17 K CB -0.192 32.069 32.500 -0.397 0.000 0.714 17 K HN 0.449 nan 8.250 nan 0.000 0.438 18 K N 0.481 120.824 120.400 -0.094 0.000 1.985 18 K HA -0.173 4.147 4.320 0.001 0.000 0.210 18 K C 1.970 178.547 176.600 -0.039 0.000 1.047 18 K CA 1.453 57.694 56.287 -0.077 0.000 0.932 18 K CB 0.049 32.499 32.500 -0.083 0.000 0.716 18 K HN -0.052 nan 8.250 nan 0.000 0.439 19 K N 0.435 120.792 120.400 -0.071 0.000 2.002 19 K HA -0.123 4.197 4.320 0.001 0.000 0.209 19 K C 2.117 178.701 176.600 -0.026 0.000 1.048 19 K CA 1.362 57.589 56.287 -0.100 0.000 0.930 19 K CB -0.751 31.618 32.500 -0.217 0.000 0.714 19 K HN 0.140 nan 8.250 nan 0.000 0.438 20 F N 1.117 121.094 119.950 0.044 0.000 2.154 20 F HA -0.156 4.372 4.527 0.001 0.000 0.301 20 F C 2.452 178.308 175.800 0.093 0.000 1.087 20 F CA 1.589 59.654 58.000 0.108 0.000 1.274 20 F CB -1.229 37.917 39.000 0.244 0.000 1.009 20 F HN 0.193 nan 8.300 nan 0.000 0.485 21 G N -0.570 108.371 108.800 0.235 0.000 2.421 21 G HA2 -0.238 3.723 3.960 0.001 0.000 0.216 21 G HA3 -0.238 3.723 3.960 0.001 0.000 0.216 21 G C 1.555 176.514 174.900 0.098 0.000 1.171 21 G CA 0.854 46.033 45.100 0.132 0.000 0.775 21 G HN 0.388 nan 8.290 nan 0.000 0.543 22 E N -0.166 120.074 120.200 0.066 0.000 2.150 22 E HA -0.039 4.311 4.350 0.001 0.000 0.193 22 E C 2.322 178.955 176.600 0.054 0.000 0.985 22 E CA 0.710 57.136 56.400 0.042 0.000 0.814 22 E CB 0.014 29.722 29.700 0.013 0.000 0.752 22 E HN 0.369 nan 8.360 nan 0.000 0.466 23 R N -0.903 119.644 120.500 0.079 0.000 2.521 23 R HA 0.224 4.565 4.340 0.001 0.000 0.289 23 R C 0.422 176.788 176.300 0.110 0.000 0.936 23 R CA 0.250 56.392 56.100 0.070 0.000 1.089 23 R CB 1.620 31.939 30.300 0.031 0.000 1.348 23 R HN 0.138 nan 8.270 nan 0.000 0.536 24 G N 0.948 109.859 108.800 0.185 0.000 2.782 24 G HA2 -0.398 3.563 3.960 0.001 0.000 0.228 24 G HA3 -0.398 3.563 3.960 0.001 0.000 0.228 24 G C -0.044 175.012 174.900 0.260 0.000 1.372 24 G CA 0.130 45.361 45.100 0.218 0.000 0.862 24 G HN 0.131 nan 8.290 nan 0.000 0.547 25 Y N 1.280 121.553 120.300 -0.045 0.000 2.060 25 Y HA -0.074 4.476 4.550 0.001 0.000 0.276 25 Y C 3.013 178.887 175.900 -0.043 0.000 1.127 25 Y CA 2.722 60.674 58.100 -0.247 0.000 1.104 25 Y CB -0.452 37.623 38.460 -0.643 0.000 0.983 25 Y HN 0.643 nan 8.280 nan 0.000 0.483 26 E N -0.094 120.018 120.200 -0.145 0.000 2.055 26 E HA -0.267 4.083 4.350 0.001 0.000 0.209 26 E C 2.396 178.904 176.600 -0.153 0.000 1.036 26 E CA 1.652 57.936 56.400 -0.194 0.000 0.849 26 E CB -1.437 28.227 29.700 -0.061 0.000 0.767 26 E HN 0.597 nan 8.360 nan 0.000 0.461 27 G N 0.873 109.639 108.800 -0.057 0.000 2.559 27 G HA2 -0.125 3.835 3.960 0.001 0.000 0.216 27 G HA3 -0.125 3.835 3.960 0.001 0.000 0.216 27 G C 0.608 175.477 174.900 -0.053 0.000 1.126 27 G CA 0.835 45.910 45.100 -0.041 0.000 0.778 27 G HN 0.171 nan 8.290 nan 0.000 0.543 28 T N 0.494 115.019 114.554 -0.049 0.000 2.909 28 T HA 0.489 4.840 4.350 0.001 0.000 0.289 28 T C 0.213 174.812 174.700 -0.169 0.000 1.005 28 T CA -0.192 61.836 62.100 -0.119 0.000 1.084 28 T CB 1.650 70.388 68.868 -0.217 0.000 0.975 28 T HN 0.258 nan 8.240 nan 0.000 0.509 29 S N 2.039 117.634 115.700 -0.175 0.000 2.503 29 S HA 0.482 4.953 4.470 0.001 0.000 0.301 29 S C 1.226 175.734 174.600 -0.154 0.000 1.087 29 S CA -0.967 57.148 58.200 -0.141 0.000 1.042 29 S CB 0.798 63.943 63.200 -0.092 0.000 1.043 29 S HN 0.624 nan 8.310 nan 0.000 0.489 30 I N 1.802 122.312 120.570 -0.100 0.000 2.194 30 I HA -0.277 3.894 4.170 0.001 0.000 0.246 30 I C 2.938 179.028 176.117 -0.045 0.000 1.093 30 I CA 1.831 63.096 61.300 -0.059 0.000 1.355 30 I CB -0.305 37.703 38.000 0.013 0.000 1.046 30 I HN 0.913 nan 8.210 nan 0.000 0.413 31 Q N 1.120 120.897 119.800 -0.039 0.000 2.029 31 Q HA -0.314 4.027 4.340 0.001 0.000 0.209 31 Q C 1.975 177.951 176.000 -0.039 0.000 0.999 31 Q CA 2.481 58.267 55.803 -0.029 0.000 0.857 31 Q CB -0.106 28.613 28.738 -0.030 0.000 0.926 31 Q HN 0.563 nan 8.270 nan 0.000 0.415 32 E N 0.054 120.214 120.200 -0.065 0.000 2.077 32 E HA -0.184 4.166 4.350 0.001 0.000 0.193 32 E C 2.090 178.641 176.600 -0.081 0.000 0.989 32 E CA 1.510 57.865 56.400 -0.074 0.000 0.800 32 E CB -0.161 29.481 29.700 -0.097 0.000 0.746 32 E HN 0.474 nan 8.360 nan 0.000 0.452 33 I N 1.161 121.664 120.570 -0.112 0.000 2.202 33 I HA -0.247 3.923 4.170 0.001 0.000 0.242 33 I C 2.585 178.682 176.117 -0.033 0.000 1.091 33 I CA 0.795 62.032 61.300 -0.105 0.000 1.368 33 I CB -0.438 37.470 38.000 -0.153 0.000 1.058 33 I HN 0.080 nan 8.210 nan 0.000 0.410 34 A N 1.186 124.001 122.820 -0.009 0.000 1.859 34 A HA -0.345 3.976 4.320 0.001 0.000 0.218 34 A C 2.397 179.990 177.584 0.015 0.000 1.209 34 A CA 2.483 54.537 52.037 0.027 0.000 0.639 34 A CB -0.854 18.163 19.000 0.029 0.000 0.835 34 A HN 0.361 nan 8.150 nan 0.000 0.450 35 K N -0.765 119.633 120.400 -0.003 0.000 2.059 35 K HA -0.295 4.026 4.320 0.001 0.000 0.212 35 K C 2.102 178.697 176.600 -0.009 0.000 1.050 35 K CA 2.180 58.462 56.287 -0.007 0.000 0.927 35 K CB -0.176 32.314 32.500 -0.018 0.000 0.714 35 K HN 0.485 nan 8.250 nan 0.000 0.447 36 E N 0.395 120.583 120.200 -0.021 0.000 2.051 36 E HA -0.120 4.231 4.350 0.001 0.000 0.192 36 E C 1.498 178.094 176.600 -0.008 0.000 0.991 36 E CA 1.728 58.114 56.400 -0.023 0.000 0.799 36 E CB -0.300 29.374 29.700 -0.042 0.000 0.748 36 E HN 0.376 nan 8.360 nan 0.000 0.449 37 A N 0.059 122.882 122.820 0.005 0.000 2.209 37 A HA 0.032 4.353 4.320 0.001 0.000 0.212 37 A C 0.368 177.969 177.584 0.028 0.000 1.158 37 A CA 0.840 52.890 52.037 0.023 0.000 0.742 37 A CB -0.475 18.554 19.000 0.048 0.000 0.790 37 A HN 0.291 nan 8.150 nan 0.000 0.472 38 K N -1.540 118.873 120.400 0.021 0.000 3.372 38 K HA -0.115 4.205 4.320 0.001 0.000 0.272 38 K C -0.316 176.304 176.600 0.033 0.000 1.037 38 K CA 0.705 57.004 56.287 0.021 0.000 0.777 38 K CB -2.255 30.254 32.500 0.015 0.000 1.347 38 K HN 1.070 nan 8.250 nan 0.000 0.460 39 V N -3.071 116.868 119.914 0.043 0.000 3.182 39 V HA 0.636 4.757 4.120 0.001 0.000 0.308 39 V C -0.046 176.076 176.094 0.045 0.000 1.240 39 V CA -1.275 61.057 62.300 0.055 0.000 1.063 39 V CB 2.090 33.970 31.823 0.095 0.000 1.076 39 V HN 0.204 nan 8.190 nan 0.000 0.446 40 N N 0.135 118.860 118.700 0.042 0.000 2.482 40 N HA 0.260 5.000 4.740 0.001 0.000 0.260 40 N C 1.076 176.614 175.510 0.048 0.000 1.236 40 N CA 0.481 53.549 53.050 0.031 0.000 0.938 40 N CB 1.440 39.934 38.487 0.012 0.000 1.128 40 N HN 0.671 nan 8.380 nan 0.000 0.448 41 V N 2.023 121.959 119.914 0.037 0.000 2.317 41 V HA -0.311 3.810 4.120 0.001 0.000 0.251 41 V C 2.213 178.347 176.094 0.066 0.000 1.065 41 V CA 2.365 64.693 62.300 0.047 0.000 1.049 41 V CB -1.602 30.239 31.823 0.030 0.000 0.651 41 V HN 0.766 nan 8.190 nan 0.000 0.450 42 A N -0.138 122.709 122.820 0.044 0.000 1.877 42 A HA -0.280 4.041 4.320 0.001 0.000 0.216 42 A C 2.267 179.886 177.584 0.059 0.000 1.186 42 A CA 2.553 54.613 52.037 0.038 0.000 0.620 42 A CB -0.552 18.443 19.000 -0.007 0.000 0.822 42 A HN 0.533 nan 8.150 nan 0.000 0.443 43 M N 0.003 119.629 119.600 0.044 0.000 2.080 43 M HA -0.118 4.363 4.480 0.001 0.000 0.260 43 M C 2.134 178.565 176.300 0.218 0.000 1.068 43 M CA 2.083 57.419 55.300 0.061 0.000 1.109 43 M CB -0.289 32.364 32.600 0.089 0.000 1.342 43 M HN 0.368 nan 8.290 nan 0.000 0.405 44 A N -1.682 121.286 122.820 0.246 0.000 2.014 44 A HA -0.089 4.232 4.320 0.001 0.000 0.218 44 A C 2.237 180.016 177.584 0.325 0.000 1.163 44 A CA 1.859 54.105 52.037 0.347 0.000 0.652 44 A CB -0.938 18.225 19.000 0.272 0.000 0.808 44 A HN 0.565 nan 8.150 nan 0.000 0.449 45 S N -2.280 113.552 115.700 0.220 0.000 2.436 45 S HA -0.068 4.402 4.470 0.001 0.000 0.228 45 S C 1.737 176.440 174.600 0.172 0.000 1.014 45 S CA 0.998 59.312 58.200 0.190 0.000 0.950 45 S CB -0.430 62.850 63.200 0.135 0.000 0.784 45 S HN 0.695 nan 8.310 nan 0.000 0.504 46 Y N 0.417 120.718 120.300 0.002 0.000 2.184 46 Y HA -0.080 4.471 4.550 0.001 0.000 0.290 46 Y C 1.811 177.635 175.900 -0.128 0.000 1.129 46 Y CA 1.640 59.685 58.100 -0.092 0.000 1.144 46 Y CB -0.486 37.855 38.460 -0.198 0.000 0.995 46 Y HN 0.270 nan 8.280 nan 0.000 0.513 47 Y N -1.122 119.097 120.300 -0.135 0.000 2.293 47 Y HA -0.116 4.435 4.550 0.001 0.000 0.291 47 Y C 1.082 176.482 175.900 -0.834 0.000 1.137 47 Y CA 1.583 59.341 58.100 -0.570 0.000 1.202 47 Y CB -0.314 37.718 38.460 -0.713 0.000 0.990 47 Y HN 0.175 nan 8.280 nan 0.000 0.537 48 F N -1.411 118.637 119.950 0.164 0.000 2.724 48 F HA 0.226 4.754 4.527 0.001 0.000 0.310 48 F C 0.418 176.271 175.800 0.087 0.000 1.107 48 F CA -0.834 57.235 58.000 0.115 0.000 1.218 48 F CB -0.636 38.449 39.000 0.140 0.000 1.042 48 F HN -0.200 nan 8.300 nan 0.000 0.540 49 N N 2.038 120.824 118.700 0.143 0.000 2.629 49 N HA -0.020 4.720 4.740 0.001 0.000 0.278 49 N C 0.149 175.754 175.510 0.158 0.000 1.102 49 N CA 1.196 54.309 53.050 0.105 0.000 0.759 49 N CB -0.793 37.726 38.487 0.054 0.000 0.911 49 N HN 0.866 nan 8.380 nan 0.000 0.553 50 G N 0.573 109.479 108.800 0.176 0.000 2.707 50 G HA2 -0.246 3.714 3.960 0.001 0.000 0.686 50 G HA3 -0.246 3.714 3.960 0.001 0.000 0.686 50 G C 0.321 175.347 174.900 0.210 0.000 1.315 50 G CA 0.118 45.319 45.100 0.168 0.000 0.832 50 G HN 0.546 nan 8.290 nan 0.000 0.573 51 K N -0.055 120.467 120.400 0.203 0.000 2.002 51 K HA -0.105 4.215 4.320 0.001 0.000 0.209 51 K C 2.292 179.095 176.600 0.338 0.000 1.048 51 K CA 2.013 58.473 56.287 0.288 0.000 0.930 51 K CB -0.217 32.414 32.500 0.219 0.000 0.714 51 K HN 0.634 nan 8.250 nan 0.000 0.438 52 E N 0.363 120.702 120.200 0.232 0.000 2.058 52 E HA -0.253 4.098 4.350 0.001 0.000 0.194 52 E C 1.866 178.387 176.600 -0.131 0.000 0.997 52 E CA 1.635 58.033 56.400 -0.004 0.000 0.801 52 E CB -0.106 29.591 29.700 -0.005 0.000 0.746 52 E HN 0.252 nan 8.360 nan 0.000 0.450 53 N N 0.026 118.786 118.700 0.100 0.000 2.120 53 N HA -0.178 4.562 4.740 0.001 0.000 0.188 53 N C 1.788 177.404 175.510 0.177 0.000 1.024 53 N CA 0.941 54.108 53.050 0.196 0.000 0.852 53 N CB -0.230 38.398 38.487 0.235 0.000 1.003 53 N HN 0.188 nan 8.380 nan 0.000 0.424 54 L N -0.270 121.075 121.223 0.204 0.000 2.083 54 L HA -0.111 4.230 4.340 0.001 0.000 0.209 54 L C 1.874 178.853 176.870 0.180 0.000 1.083 54 L CA 1.598 56.528 54.840 0.149 0.000 0.752 54 L CB -1.199 41.001 42.059 0.236 0.000 0.899 54 L HN 0.271 nan 8.230 nan 0.000 0.433 55 Y N -0.888 119.401 120.300 -0.018 0.000 2.145 55 Y HA -0.288 4.263 4.550 0.001 0.000 0.286 55 Y C 2.280 178.118 175.900 -0.103 0.000 1.145 55 Y CA 1.957 59.868 58.100 -0.316 0.000 1.148 55 Y CB -0.606 37.408 38.460 -0.743 0.000 0.981 55 Y HN 0.282 nan 8.280 nan 0.000 0.507 56 Y N 0.446 120.745 120.300 -0.001 0.000 2.242 56 Y HA -0.146 4.405 4.550 0.001 0.000 0.291 56 Y C 2.389 178.231 175.900 -0.098 0.000 1.137 56 Y CA 1.196 59.270 58.100 -0.042 0.000 1.181 56 Y CB -0.881 37.602 38.460 0.039 0.000 0.989 56 Y HN 0.099 nan 8.280 nan 0.000 0.527 57 E N -0.057 120.187 120.200 0.074 0.000 2.171 57 E HA -0.159 4.192 4.350 0.001 0.000 0.197 57 E C 2.446 178.935 176.600 -0.186 0.000 0.997 57 E CA 1.104 57.463 56.400 -0.069 0.000 0.810 57 E CB -0.632 28.995 29.700 -0.123 0.000 0.738 57 E HN 0.311 nan 8.360 nan 0.000 0.467 58 V N 0.435 120.262 119.914 -0.145 0.000 2.358 58 V HA -0.220 3.901 4.120 0.001 0.000 0.246 58 V C 2.027 177.947 176.094 -0.291 0.000 1.047 58 V CA 1.510 63.723 62.300 -0.145 0.000 1.035 58 V CB -0.539 31.223 31.823 -0.103 0.000 0.658 58 V HN 0.133 nan 8.190 nan 0.000 0.452 59 F N 0.356 120.078 119.950 -0.380 0.000 2.163 59 F HA -0.102 4.425 4.527 0.001 0.000 0.297 59 F C 2.422 177.701 175.800 -0.868 0.000 1.094 59 F CA 1.923 59.591 58.000 -0.552 0.000 1.290 59 F CB -0.366 38.299 39.000 -0.558 0.000 1.017 59 F HN 0.002 nan 8.300 nan 0.000 0.483 60 K N 0.634 120.533 120.400 -0.835 0.000 2.063 60 K HA -0.281 4.040 4.320 0.001 0.000 0.208 60 K C 2.205 178.575 176.600 -0.384 0.000 1.048 60 K CA 1.794 57.670 56.287 -0.685 0.000 0.928 60 K CB -0.069 32.244 32.500 -0.311 0.000 0.713 60 K HN 0.001 nan 8.250 nan 0.000 0.442 61 K N -0.266 119.896 120.400 -0.398 0.000 2.021 61 K HA -0.107 4.213 4.320 0.001 0.000 0.205 61 K C 1.347 177.621 176.600 -0.542 0.000 1.047 61 K CA 1.600 57.575 56.287 -0.519 0.000 0.943 61 K CB -0.161 31.896 32.500 -0.739 0.000 0.725 61 K HN 0.213 nan 8.250 nan 0.000 0.439 62 Y N -0.130 120.040 120.300 -0.216 0.000 2.458 62 Y HA 0.387 4.937 4.550 0.001 0.000 0.256 62 Y C 1.239 177.099 175.900 -0.066 0.000 1.159 62 Y CA -0.157 57.847 58.100 -0.160 0.000 1.261 62 Y CB 0.108 38.428 38.460 -0.234 0.000 1.119 62 Y HN 0.105 nan 8.280 nan 0.000 0.524 63 G N -0.105 108.650 108.800 -0.075 0.000 2.516 63 G HA2 0.155 4.116 3.960 0.001 0.000 0.276 63 G HA3 0.155 4.116 3.960 0.001 0.000 0.276 63 G C 0.733 175.511 174.900 -0.203 0.000 1.390 63 G CA -0.335 44.680 45.100 -0.142 0.000 1.050 63 G HN 0.066 nan 8.290 nan 0.000 0.519 64 L N 0.405 121.376 121.223 -0.421 0.000 2.509 64 L HA 0.128 4.469 4.340 0.001 0.000 0.222 64 L C 3.097 179.754 176.870 -0.356 0.000 1.123 64 L CA 1.205 55.729 54.840 -0.527 0.000 0.856 64 L CB -1.247 40.485 42.059 -0.545 0.000 0.985 64 L HN 0.618 nan 8.230 nan 0.000 0.456 65 A N 0.425 123.100 122.820 -0.242 0.000 1.927 65 A HA -0.214 4.106 4.320 0.001 0.000 0.220 65 A C 1.710 179.215 177.584 -0.132 0.000 1.185 65 A CA 1.834 53.786 52.037 -0.142 0.000 0.639 65 A CB -0.300 18.705 19.000 0.008 0.000 0.820 65 A HN 0.464 nan 8.150 nan 0.000 0.451 66 N N -0.945 117.672 118.700 -0.139 0.000 2.351 66 N HA 0.089 4.829 4.740 0.001 0.000 0.254 66 N C 0.282 175.705 175.510 -0.145 0.000 1.241 66 N CA -0.045 52.932 53.050 -0.122 0.000 0.883 66 N CB 0.626 39.060 38.487 -0.089 0.000 1.202 66 N HN 0.436 nan 8.380 nan 0.000 0.512 67 E N 0.125 120.204 120.200 -0.203 0.000 2.190 67 E HA 0.136 4.486 4.350 0.001 0.000 0.191 67 E C 0.533 177.031 176.600 -0.170 0.000 0.978 67 E CA 0.357 56.626 56.400 -0.218 0.000 0.839 67 E CB 0.778 30.235 29.700 -0.405 0.000 0.787 67 E HN 0.347 nan 8.360 nan 0.000 0.473 68 L N 3.649 124.771 121.223 -0.168 0.000 2.292 68 L HA 0.289 4.630 4.340 0.001 0.000 0.284 68 L C -1.763 174.930 176.870 -0.294 0.000 1.065 68 L CA -1.805 52.931 54.840 -0.174 0.000 0.806 68 L CB 0.494 42.527 42.059 -0.043 0.000 1.175 68 L HN -0.077 nan 8.230 nan 0.000 0.431 69 P HA 0.099 nan 4.420 nan 0.000 0.307 69 P C -0.921 176.015 177.300 -0.607 0.000 1.306 69 P CA -0.636 62.181 63.100 -0.471 0.000 0.742 69 P CB 0.530 31.981 31.700 -0.416 0.000 1.349 70 N N 0.061 118.527 118.700 -0.390 0.000 2.500 70 N HA 0.100 4.841 4.740 0.001 0.000 0.236 70 N C 0.503 175.869 175.510 -0.240 0.000 1.022 70 N CA -0.199 52.682 53.050 -0.281 0.000 0.935 70 N CB -0.114 38.295 38.487 -0.129 0.000 1.147 70 N HN 0.095 nan 8.380 nan 0.000 0.512 71 F N 2.399 122.352 119.950 0.005 0.000 2.171 71 F HA -0.066 4.461 4.527 0.001 0.000 0.300 71 F C 2.130 177.868 175.800 -0.103 0.000 1.090 71 F CA 0.568 58.569 58.000 0.001 0.000 1.293 71 F CB -0.212 38.846 39.000 0.096 0.000 1.013 71 F HN 0.446 nan 8.300 nan 0.000 0.486 72 L N -0.134 121.056 121.223 -0.055 0.000 1.970 72 L HA -0.262 4.078 4.340 0.001 0.000 0.212 72 L C 2.638 179.139 176.870 -0.614 0.000 1.071 72 L CA 2.001 56.585 54.840 -0.426 0.000 0.751 72 L CB -0.671 40.977 42.059 -0.685 0.000 0.889 72 L HN 0.123 nan 8.230 nan 0.000 0.432 73 E N 0.940 120.844 120.200 -0.493 0.000 2.065 73 E HA -0.330 4.020 4.350 0.001 0.000 0.201 73 E C 2.078 178.658 176.600 -0.034 0.000 1.016 73 E CA 2.074 58.383 56.400 -0.152 0.000 0.818 73 E CB -0.236 29.453 29.700 -0.018 0.000 0.749 73 E HN 0.227 nan 8.360 nan 0.000 0.453 74 K N -0.561 119.821 120.400 -0.031 0.000 2.283 74 K HA -0.043 4.277 4.320 0.001 0.000 0.202 74 K C 0.659 177.294 176.600 0.058 0.000 1.048 74 K CA 1.148 57.454 56.287 0.032 0.000 0.948 74 K CB 0.031 32.566 32.500 0.058 0.000 0.742 74 K HN 0.147 nan 8.250 nan 0.000 0.458 75 N N 1.188 119.909 118.700 0.034 0.000 2.328 75 N HA 0.004 4.745 4.740 0.001 0.000 0.247 75 N C -0.842 174.704 175.510 0.060 0.000 1.165 75 N CA 0.105 53.184 53.050 0.049 0.000 0.873 75 N CB 1.098 39.616 38.487 0.053 0.000 1.125 75 N HN 0.132 nan 8.380 nan 0.000 0.513 76 Q N -0.332 119.531 119.800 0.106 0.000 2.461 76 Q HA -0.224 4.117 4.340 0.001 0.000 0.273 76 Q C -0.157 176.025 176.000 0.305 0.000 1.163 76 Q CA 0.579 56.505 55.803 0.204 0.000 0.929 76 Q CB -2.747 26.069 28.738 0.130 0.000 1.334 76 Q HN 0.573 nan 8.270 nan 0.000 0.499 77 F N -1.831 118.141 119.950 0.035 0.000 3.069 77 F HA -0.255 4.273 4.527 0.001 0.000 0.285 77 F C 0.833 176.635 175.800 0.003 0.000 0.827 77 F CA 0.928 58.942 58.000 0.023 0.000 1.108 77 F CB -1.080 37.927 39.000 0.010 0.000 1.252 77 F HN 0.329 nan 8.300 nan 0.000 0.483 78 N N 1.589 120.343 118.700 0.091 0.000 2.402 78 N HA 0.143 4.884 4.740 0.001 0.000 0.259 78 N C -1.627 173.882 175.510 -0.002 0.000 1.167 78 N CA -1.624 51.447 53.050 0.035 0.000 0.949 78 N CB 1.068 39.578 38.487 0.039 0.000 1.212 78 N HN -0.058 nan 8.380 nan 0.000 0.493 79 P HA -0.014 nan 4.420 nan 0.000 0.220 79 P C 1.312 178.652 177.300 0.067 0.000 1.148 79 P CA 0.827 63.889 63.100 -0.062 0.000 0.803 79 P CB 0.465 31.977 31.700 -0.313 0.000 0.782 80 I N -0.928 119.656 120.570 0.022 0.000 2.277 80 I HA -0.178 3.993 4.170 0.001 0.000 0.243 80 I C 1.931 178.132 176.117 0.141 0.000 1.094 80 I CA 1.098 62.504 61.300 0.175 0.000 1.393 80 I CB -0.480 37.588 38.000 0.113 0.000 1.078 80 I HN -0.101 nan 8.210 nan 0.000 0.417 81 N N 1.283 120.032 118.700 0.081 0.000 2.120 81 N HA -0.151 4.589 4.740 0.001 0.000 0.188 81 N C 1.881 177.430 175.510 0.064 0.000 1.024 81 N CA 1.638 54.728 53.050 0.066 0.000 0.852 81 N CB -0.472 38.047 38.487 0.054 0.000 1.003 81 N HN 0.343 nan 8.380 nan 0.000 0.424 82 A N 0.829 123.694 122.820 0.074 0.000 1.883 82 A HA -0.106 4.214 4.320 0.001 0.000 0.217 82 A C 2.257 179.884 177.584 0.072 0.000 1.186 82 A CA 1.137 53.229 52.037 0.092 0.000 0.624 82 A CB -0.776 18.265 19.000 0.068 0.000 0.822 82 A HN 0.249 nan 8.150 nan 0.000 0.444 83 L N -0.413 120.879 121.223 0.116 0.000 2.072 83 L HA -0.037 4.304 4.340 0.001 0.000 0.205 83 L C 2.475 179.372 176.870 0.046 0.000 1.079 83 L CA 2.244 57.131 54.840 0.078 0.000 0.752 83 L CB -0.555 41.565 42.059 0.102 0.000 0.906 83 L HN 0.464 nan 8.230 nan 0.000 0.436 84 R N -0.518 120.014 120.500 0.052 0.000 2.105 84 R HA -0.239 4.102 4.340 0.001 0.000 0.239 84 R C 2.309 178.580 176.300 -0.048 0.000 1.135 84 R CA 1.991 58.106 56.100 0.024 0.000 0.967 84 R CB -0.254 30.072 30.300 0.043 0.000 0.861 84 R HN 0.595 nan 8.270 nan 0.000 0.442 85 E N -0.885 119.243 120.200 -0.120 0.000 2.112 85 E HA -0.221 4.130 4.350 0.001 0.000 0.190 85 E C 1.713 177.905 176.600 -0.679 0.000 0.979 85 E CA 0.896 57.121 56.400 -0.291 0.000 0.814 85 E CB -0.212 29.358 29.700 -0.217 0.000 0.762 85 E HN 0.477 nan 8.360 nan 0.000 0.460 86 Y N 1.150 120.877 120.300 -0.954 0.000 2.128 86 Y HA -0.239 4.312 4.550 0.001 0.000 0.284 86 Y C 1.898 177.652 175.900 -0.243 0.000 1.154 86 Y CA 1.802 59.393 58.100 -0.848 0.000 1.149 86 Y CB -0.145 38.124 38.460 -0.318 0.000 0.976 86 Y HN 0.027 nan 8.280 nan 0.000 0.505 87 L N -0.784 120.485 121.223 0.077 0.000 2.141 87 L HA -0.198 4.142 4.340 0.001 0.000 0.209 87 L C 2.293 179.168 176.870 0.008 0.000 1.094 87 L CA 1.693 56.571 54.840 0.064 0.000 0.763 87 L CB -0.686 41.416 42.059 0.072 0.000 0.908 87 L HN 0.245 nan 8.230 nan 0.000 0.437 88 T N -1.087 113.443 114.554 -0.041 0.000 2.857 88 T HA -0.098 4.253 4.350 0.001 0.000 0.266 88 T C 1.956 176.659 174.700 0.005 0.000 1.048 88 T CA 0.981 63.076 62.100 -0.008 0.000 1.139 88 T CB -0.005 68.850 68.868 -0.022 0.000 0.874 88 T HN 0.044 nan 8.240 nan 0.000 0.455 89 V N 0.765 120.640 119.914 -0.066 0.000 2.407 89 V HA -0.008 4.113 4.120 0.001 0.000 0.245 89 V C 1.886 178.009 176.094 0.047 0.000 1.041 89 V CA 1.176 63.476 62.300 0.000 0.000 1.040 89 V CB -0.655 31.188 31.823 0.033 0.000 0.671 89 V HN 0.433 nan 8.190 nan 0.000 0.455 90 F N 1.854 121.675 119.950 -0.215 0.000 2.046 90 F HA -0.308 4.219 4.527 0.001 0.000 0.297 90 F C 2.737 178.552 175.800 0.026 0.000 1.123 90 F CA 2.414 60.327 58.000 -0.144 0.000 1.199 90 F CB -0.293 38.523 39.000 -0.306 0.000 0.972 90 F HN 0.318 nan 8.300 nan 0.000 0.474 91 T N -3.263 111.537 114.554 0.411 0.000 2.867 91 T HA -0.146 4.205 4.350 0.001 0.000 0.268 91 T C 1.727 176.535 174.700 0.180 0.000 1.057 91 T CA 1.623 63.905 62.100 0.302 0.000 1.136 91 T CB -1.012 67.965 68.868 0.180 0.000 0.874 91 T HN 0.244 nan 8.240 nan 0.000 0.466 92 T N 0.817 115.451 114.554 0.134 0.000 2.867 92 T HA -0.057 4.293 4.350 0.001 0.000 0.268 92 T C 1.727 176.472 174.700 0.076 0.000 1.057 92 T CA 1.482 63.634 62.100 0.086 0.000 1.136 92 T CB -0.450 68.461 68.868 0.070 0.000 0.874 92 T HN 0.688 nan 8.240 nan 0.000 0.466 93 H N 0.802 119.873 119.070 0.001 0.000 2.389 93 H HA 0.120 4.676 4.556 0.001 0.000 0.299 93 H C 1.954 177.262 175.328 -0.033 0.000 1.081 93 H CA 1.242 57.263 56.048 -0.044 0.000 1.345 93 H CB -0.345 29.343 29.762 -0.123 0.000 1.393 93 H HN 0.307 nan 8.280 nan 0.000 0.520 94 I N 0.324 120.907 120.570 0.022 0.000 2.163 94 I HA -0.240 3.930 4.170 0.001 0.000 0.240 94 I C 2.499 178.605 176.117 -0.018 0.000 1.081 94 I CA 1.532 62.841 61.300 0.015 0.000 1.353 94 I CB -0.358 37.748 38.000 0.177 0.000 1.054 94 I HN 0.239 nan 8.210 nan 0.000 0.407 95 K N 1.247 121.664 120.400 0.028 0.000 2.228 95 K HA -0.253 4.067 4.320 0.001 0.000 0.205 95 K C 1.750 178.323 176.600 -0.045 0.000 1.045 95 K CA 1.801 58.094 56.287 0.010 0.000 0.931 95 K CB -0.023 32.497 32.500 0.033 0.000 0.727 95 K HN 0.398 nan 8.250 nan 0.000 0.458 96 E N -0.501 119.638 120.200 -0.101 0.000 2.276 96 E HA 0.023 4.374 4.350 0.001 0.000 0.193 96 E C -0.277 176.204 176.600 -0.198 0.000 0.983 96 E CA 0.236 56.554 56.400 -0.137 0.000 0.861 96 E CB 0.378 29.988 29.700 -0.150 0.000 0.817 96 E HN 0.331 nan 8.360 nan 0.000 0.485 97 N N 1.040 119.590 118.700 -0.250 0.000 2.790 97 N HA 0.116 4.856 4.740 0.001 0.000 0.256 97 N C -2.378 173.026 175.510 -0.176 0.000 1.409 97 N CA -0.912 51.971 53.050 -0.279 0.000 0.799 97 N CB 1.473 39.736 38.487 -0.372 0.000 1.170 97 N HN 0.031 nan 8.380 nan 0.000 0.507 98 P HA -0.015 nan 4.420 nan 0.000 0.225 98 P C 0.764 178.055 177.300 -0.015 0.000 1.156 98 P CA 0.957 64.037 63.100 -0.033 0.000 0.787 98 P CB 0.613 32.307 31.700 -0.010 0.000 0.802 99 E N -0.135 120.027 120.200 -0.063 0.000 2.209 99 E HA -0.133 4.218 4.350 0.001 0.000 0.196 99 E C 1.962 178.535 176.600 -0.044 0.000 0.993 99 E CA 0.776 57.153 56.400 -0.040 0.000 0.819 99 E CB -0.852 28.801 29.700 -0.079 0.000 0.745 99 E HN 0.202 nan 8.360 nan 0.000 0.477 100 I N 0.308 120.822 120.570 -0.094 0.000 2.252 100 I HA -0.119 4.051 4.170 0.001 0.000 0.245 100 I C 2.220 178.510 176.117 0.289 0.000 1.102 100 I CA 1.604 62.870 61.300 -0.056 0.000 1.385 100 I CB -1.508 36.459 38.000 -0.054 0.000 1.064 100 I HN 0.191 nan 8.210 nan 0.000 0.414 101 G N 0.738 109.681 108.800 0.239 0.000 2.394 101 G HA2 -0.219 3.741 3.960 0.001 0.000 0.214 101 G HA3 -0.219 3.741 3.960 0.001 0.000 0.214 101 G C 1.727 176.755 174.900 0.213 0.000 1.176 101 G CA 1.410 46.682 45.100 0.288 0.000 0.786 101 G HN 0.451 nan 8.290 nan 0.000 0.533 102 T N 0.300 114.936 114.554 0.137 0.000 2.684 102 T HA -0.043 4.307 4.350 0.001 0.000 0.267 102 T C 2.445 177.230 174.700 0.142 0.000 1.036 102 T CA 1.277 63.431 62.100 0.091 0.000 1.148 102 T CB -0.390 68.519 68.868 0.068 0.000 0.863 102 T HN 0.153 nan 8.240 nan 0.000 0.436 103 L N 1.059 122.405 121.223 0.206 0.000 2.027 103 L HA 0.103 4.444 4.340 0.001 0.000 0.206 103 L C 3.397 180.466 176.870 0.333 0.000 1.074 103 L CA 1.179 56.199 54.840 0.301 0.000 0.745 103 L CB -0.824 41.468 42.059 0.388 0.000 0.898 103 L HN 0.387 nan 8.230 nan 0.000 0.433 104 A N -0.819 122.246 122.820 0.408 0.000 1.902 104 A HA -0.289 4.031 4.320 0.001 0.000 0.217 104 A C 2.179 179.787 177.584 0.039 0.000 1.181 104 A CA 1.560 53.730 52.037 0.223 0.000 0.623 104 A CB -0.963 18.171 19.000 0.223 0.000 0.818 104 A HN 0.426 nan 8.150 nan 0.000 0.443 105 Y N 0.106 120.381 120.300 -0.042 0.000 2.224 105 Y HA -0.187 4.363 4.550 0.001 0.000 0.289 105 Y C 2.494 178.311 175.900 -0.138 0.000 1.146 105 Y CA 2.067 60.083 58.100 -0.140 0.000 1.182 105 Y CB -0.029 38.283 38.460 -0.247 0.000 0.983 105 Y HN 0.512 nan 8.280 nan 0.000 0.524 106 E N -0.082 120.164 120.200 0.076 0.000 2.031 106 E HA -0.223 4.127 4.350 0.001 0.000 0.193 106 E C 1.977 178.577 176.600 0.001 0.000 0.994 106 E CA 1.456 57.878 56.400 0.037 0.000 0.800 106 E CB 0.023 29.768 29.700 0.076 0.000 0.752 106 E HN 0.490 nan 8.360 nan 0.000 0.447 107 E N 0.414 120.626 120.200 0.021 0.000 2.118 107 E HA -0.192 4.159 4.350 0.001 0.000 0.195 107 E C 2.259 178.814 176.600 -0.076 0.000 0.992 107 E CA 0.840 57.236 56.400 -0.007 0.000 0.804 107 E CB -0.212 29.492 29.700 0.007 0.000 0.741 107 E HN 0.456 nan 8.360 nan 0.000 0.458 108 I N 1.481 121.965 120.570 -0.144 0.000 2.163 108 I HA -0.233 3.938 4.170 0.001 0.000 0.240 108 I C 2.704 178.696 176.117 -0.208 0.000 1.081 108 I CA 1.044 62.212 61.300 -0.219 0.000 1.353 108 I CB -0.452 37.327 38.000 -0.369 0.000 1.054 108 I HN 0.086 nan 8.210 nan 0.000 0.407 109 I N -1.137 119.300 120.570 -0.222 0.000 2.614 109 I HA -0.177 3.994 4.170 0.001 0.000 0.258 109 I C 1.862 177.930 176.117 -0.081 0.000 1.189 109 I CA 1.504 62.712 61.300 -0.154 0.000 1.462 109 I CB -0.410 37.525 38.000 -0.109 0.000 1.092 109 I HN 0.118 nan 8.210 nan 0.000 0.442 110 K N 1.373 121.735 120.400 -0.063 0.000 2.393 110 K HA 0.042 4.362 4.320 0.001 0.000 0.193 110 K C 0.299 176.877 176.600 -0.037 0.000 1.026 110 K CA 0.272 56.539 56.287 -0.034 0.000 1.064 110 K CB 0.059 32.552 32.500 -0.011 0.000 0.833 110 K HN 0.348 nan 8.250 nan 0.000 0.521 111 E N 2.406 122.570 120.200 -0.060 0.000 2.199 111 E HA -0.197 4.154 4.350 0.001 0.000 0.208 111 E C -0.407 176.172 176.600 -0.035 0.000 1.310 111 E CA 0.161 56.527 56.400 -0.057 0.000 0.709 111 E CB -0.993 28.675 29.700 -0.053 0.000 1.127 111 E HN 0.362 nan 8.360 nan 0.000 0.354 112 S N -0.964 114.720 115.700 -0.026 0.000 2.596 112 S HA 0.475 4.945 4.470 0.001 0.000 0.260 112 S C 1.496 176.092 174.600 -0.007 0.000 1.336 112 S CA -0.239 57.957 58.200 -0.007 0.000 0.993 112 S CB 1.638 64.841 63.200 0.005 0.000 0.923 112 S HN 0.550 nan 8.310 nan 0.000 0.567 113 A N 0.876 123.700 122.820 0.007 0.000 2.067 113 A HA 0.001 4.322 4.320 0.001 0.000 0.219 113 A C 2.294 179.895 177.584 0.028 0.000 1.158 113 A CA 0.886 52.931 52.037 0.013 0.000 0.661 113 A CB -0.616 18.401 19.000 0.028 0.000 0.801 113 A HN 0.876 nan 8.150 nan 0.000 0.452 114 R N -1.134 119.387 120.500 0.036 0.000 2.189 114 R HA 0.005 4.346 4.340 0.001 0.000 0.218 114 R C 1.885 178.217 176.300 0.054 0.000 1.074 114 R CA 0.804 56.975 56.100 0.118 0.000 0.991 114 R CB -0.415 29.920 30.300 0.059 0.000 0.883 114 R HN 0.470 nan 8.270 nan 0.000 0.457 115 L N 1.818 123.030 121.223 -0.017 0.000 2.012 115 L HA -0.227 4.113 4.340 0.001 0.000 0.210 115 L C 2.237 179.048 176.870 -0.097 0.000 1.073 115 L CA 1.926 56.724 54.840 -0.070 0.000 0.748 115 L CB -0.513 41.503 42.059 -0.071 0.000 0.891 115 L HN 0.176 nan 8.230 nan 0.000 0.431 116 E N -0.584 119.562 120.200 -0.090 0.000 2.130 116 E HA -0.275 4.076 4.350 0.001 0.000 0.196 116 E C 1.836 178.321 176.600 -0.191 0.000 0.998 116 E CA 1.556 57.887 56.400 -0.116 0.000 0.806 116 E CB -0.044 29.600 29.700 -0.092 0.000 0.738 116 E HN 0.521 nan 8.360 nan 0.000 0.459 117 K N -0.371 119.862 120.400 -0.279 0.000 2.393 117 K HA 0.108 4.429 4.320 0.001 0.000 0.193 117 K C 1.749 178.087 176.600 -0.436 0.000 1.026 117 K CA 0.023 56.011 56.287 -0.498 0.000 1.064 117 K CB 0.364 32.285 32.500 -0.965 0.000 0.833 117 K HN 0.233 nan 8.250 nan 0.000 0.521 118 I N 0.723 121.134 120.570 -0.265 0.000 2.585 118 I HA -0.161 4.009 4.170 0.001 0.000 0.254 118 I C 2.299 178.428 176.117 0.021 0.000 1.129 118 I CA 0.656 61.844 61.300 -0.186 0.000 1.455 118 I CB 0.074 37.813 38.000 -0.435 0.000 1.111 118 I HN 0.025 nan 8.210 nan 0.000 0.433 119 K N 1.639 122.017 120.400 -0.037 0.000 2.074 119 K HA -0.193 4.128 4.320 0.001 0.000 0.209 119 K C -0.819 175.768 176.600 -0.023 0.000 1.048 119 K CA 1.800 58.117 56.287 0.050 0.000 0.926 119 K CB -0.862 31.621 32.500 -0.028 0.000 0.713 119 K HN 0.158 nan 8.250 nan 0.000 0.444 120 P HA -0.138 nan 4.420 nan 0.000 0.226 120 P C -0.016 176.963 177.300 -0.535 0.000 1.146 120 P CA 1.111 63.954 63.100 -0.428 0.000 0.773 120 P CB -0.023 31.312 31.700 -0.608 0.000 0.772 121 Y N -3.548 116.644 120.300 -0.180 0.000 2.466 121 Y HA 0.204 4.755 4.550 0.001 0.000 0.272 121 Y C 1.348 176.855 175.900 -0.655 0.000 1.169 121 Y CA 0.333 58.209 58.100 -0.374 0.000 1.285 121 Y CB -0.568 37.661 38.460 -0.384 0.000 1.078 121 Y HN -0.050 nan 8.280 nan 0.000 0.523 122 F N -2.338 117.495 119.950 -0.196 0.000 2.740 122 F HA 0.186 4.714 4.527 0.001 0.000 0.304 122 F C 1.744 177.105 175.800 -0.732 0.000 1.098 122 F CA -0.185 57.527 58.000 -0.480 0.000 1.258 122 F CB -0.181 38.502 39.000 -0.528 0.000 1.061 122 F HN -0.092 nan 8.300 nan 0.000 0.598 123 I N 0.397 120.805 120.570 -0.270 0.000 2.208 123 I HA -0.229 3.941 4.170 0.001 0.000 0.245 123 I C 2.707 178.758 176.117 -0.110 0.000 1.097 123 I CA 1.773 62.966 61.300 -0.178 0.000 1.363 123 I CB -0.904 37.048 38.000 -0.078 0.000 1.051 123 I HN 0.243 nan 8.210 nan 0.000 0.413 124 G N 0.412 109.148 108.800 -0.107 0.000 2.422 124 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 124 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 124 G C 1.809 176.742 174.900 0.055 0.000 1.146 124 G CA 1.063 46.145 45.100 -0.029 0.000 0.769 124 G HN 0.515 nan 8.290 nan 0.000 0.547 125 S N 0.506 116.225 115.700 0.031 0.000 2.383 125 S HA -0.046 4.425 4.470 0.001 0.000 0.227 125 S C 2.085 176.996 174.600 0.518 0.000 1.026 125 S CA 1.099 59.478 58.200 0.300 0.000 0.981 125 S CB -0.494 62.858 63.200 0.254 0.000 0.818 125 S HN 0.136 nan 8.310 nan 0.000 0.472 126 F N 3.162 123.289 119.950 0.295 0.000 2.186 126 F HA 0.092 4.619 4.527 0.001 0.000 0.299 126 F C 2.685 178.528 175.800 0.071 0.000 1.090 126 F CA 0.606 58.708 58.000 0.170 0.000 1.307 126 F CB -1.060 38.007 39.000 0.112 0.000 1.019 126 F HN 0.549 nan 8.300 nan 0.000 0.489 127 E N 0.276 120.622 120.200 0.244 0.000 2.358 127 E HA -0.197 4.153 4.350 0.001 0.000 0.195 127 E C 1.959 178.613 176.600 0.089 0.000 1.010 127 E CA 0.686 57.163 56.400 0.128 0.000 0.856 127 E CB -0.476 29.276 29.700 0.086 0.000 0.795 127 E HN 0.552 nan 8.360 nan 0.000 0.504 128 Q N 0.534 120.415 119.800 0.135 0.000 2.096 128 Q HA -0.107 4.233 4.340 0.001 0.000 0.197 128 Q C 2.329 178.282 176.000 -0.079 0.000 0.964 128 Q CA 0.802 56.666 55.803 0.101 0.000 0.838 128 Q CB -0.024 28.870 28.738 0.260 0.000 0.906 128 Q HN 0.350 nan 8.270 nan 0.000 0.444 129 L N 1.610 122.691 121.223 -0.235 0.000 2.021 129 L HA -0.260 4.080 4.340 0.001 0.000 0.215 129 L C 2.297 179.014 176.870 -0.254 0.000 1.074 129 L CA 2.190 56.731 54.840 -0.499 0.000 0.760 129 L CB -0.493 41.331 42.059 -0.391 0.000 0.889 129 L HN 0.156 nan 8.230 nan 0.000 0.433 130 K N -0.618 119.710 120.400 -0.120 0.000 2.057 130 K HA -0.214 4.106 4.320 0.001 0.000 0.207 130 K C 1.949 178.532 176.600 -0.030 0.000 1.049 130 K CA 1.897 58.132 56.287 -0.086 0.000 0.931 130 K CB -0.160 32.321 32.500 -0.032 0.000 0.714 130 K HN 0.526 nan 8.250 nan 0.000 0.440 131 E N 0.354 120.549 120.200 -0.008 0.000 2.110 131 E HA -0.172 4.179 4.350 0.001 0.000 0.193 131 E C 2.050 178.678 176.600 0.047 0.000 0.988 131 E CA 1.343 57.762 56.400 0.032 0.000 0.804 131 E CB -0.068 29.654 29.700 0.037 0.000 0.745 131 E HN 0.369 nan 8.360 nan 0.000 0.458 132 I N 0.892 121.467 120.570 0.008 0.000 2.202 132 I HA -0.259 3.911 4.170 0.001 0.000 0.242 132 I C 2.298 178.536 176.117 0.200 0.000 1.091 132 I CA 0.886 62.221 61.300 0.059 0.000 1.368 132 I CB -0.185 37.804 38.000 -0.018 0.000 1.058 132 I HN 0.096 nan 8.210 nan 0.000 0.410 133 L N 0.110 121.399 121.223 0.109 0.000 2.042 133 L HA -0.268 4.072 4.340 0.001 0.000 0.210 133 L C 2.654 179.774 176.870 0.417 0.000 1.076 133 L CA 1.576 56.560 54.840 0.240 0.000 0.749 133 L CB -0.655 41.342 42.059 -0.103 0.000 0.893 133 L HN 0.340 nan 8.230 nan 0.000 0.432 134 Q N -0.596 119.348 119.800 0.240 0.000 2.119 134 Q HA -0.234 4.107 4.340 0.001 0.000 0.201 134 Q C 2.089 178.183 176.000 0.157 0.000 0.972 134 Q CA 1.316 57.251 55.803 0.221 0.000 0.847 134 Q CB -0.024 28.796 28.738 0.137 0.000 0.903 134 Q HN 0.365 nan 8.270 nan 0.000 0.433 135 E N 0.662 120.946 120.200 0.140 0.000 2.051 135 E HA -0.137 4.213 4.350 0.001 0.000 0.192 135 E C 1.965 178.570 176.600 0.008 0.000 0.991 135 E CA 1.671 58.127 56.400 0.094 0.000 0.799 135 E CB -0.664 29.110 29.700 0.123 0.000 0.748 135 E HN 0.335 nan 8.360 nan 0.000 0.449 136 G N 0.588 109.372 108.800 -0.028 0.000 2.469 136 G HA2 -0.384 3.577 3.960 0.001 0.000 0.219 136 G HA3 -0.384 3.577 3.960 0.001 0.000 0.219 136 G C 1.559 176.299 174.900 -0.267 0.000 1.150 136 G CA 1.046 45.867 45.100 -0.466 0.000 0.763 136 G HN 0.492 nan 8.290 nan 0.000 0.561 137 E N 0.463 120.673 120.200 0.016 0.000 2.051 137 E HA -0.206 4.144 4.350 0.001 0.000 0.192 137 E C 2.323 178.824 176.600 -0.166 0.000 0.991 137 E CA 1.467 57.767 56.400 -0.167 0.000 0.799 137 E CB -0.250 29.334 29.700 -0.194 0.000 0.748 137 E HN 0.476 nan 8.360 nan 0.000 0.449 138 K N 0.189 120.543 120.400 -0.078 0.000 2.074 138 K HA -0.235 4.086 4.320 0.001 0.000 0.209 138 K C 1.956 178.505 176.600 -0.084 0.000 1.048 138 K CA 2.010 58.260 56.287 -0.062 0.000 0.926 138 K CB -0.029 32.461 32.500 -0.016 0.000 0.713 138 K HN 0.231 nan 8.250 nan 0.000 0.444 139 Q N -0.980 118.752 119.800 -0.113 0.000 2.444 139 Q HA 0.075 4.416 4.340 0.001 0.000 0.206 139 Q C 0.666 176.585 176.000 -0.134 0.000 0.948 139 Q CA 0.447 56.184 55.803 -0.111 0.000 0.946 139 Q CB 0.582 29.250 28.738 -0.116 0.000 1.027 139 Q HN 0.662 nan 8.270 nan 0.000 0.513 140 G N 0.311 109.002 108.800 -0.181 0.000 2.153 140 G HA2 -0.267 3.694 3.960 0.001 0.000 0.252 140 G HA3 -0.267 3.694 3.960 0.001 0.000 0.252 140 G C 0.681 175.424 174.900 -0.262 0.000 0.994 140 G CA 0.422 45.406 45.100 -0.193 0.000 0.698 140 G HN 0.329 nan 8.290 nan 0.000 0.521 141 V N -0.789 118.916 119.914 -0.348 0.000 3.354 141 V HA 0.409 4.529 4.120 0.001 0.000 0.258 141 V C 0.694 176.627 176.094 -0.269 0.000 1.159 141 V CA 0.922 63.032 62.300 -0.315 0.000 1.125 141 V CB -0.246 31.319 31.823 -0.431 0.000 0.774 141 V HN 0.264 nan 8.190 nan 0.000 0.464 142 F N -0.357 119.386 119.950 -0.345 0.000 2.561 142 F HA 0.664 5.192 4.527 0.001 0.000 0.321 142 F C 0.066 175.480 175.800 -0.643 0.000 1.065 142 F CA -1.696 56.173 58.000 -0.218 0.000 0.934 142 F CB 1.254 40.274 39.000 0.033 0.000 1.215 142 F HN 0.007 nan 8.300 nan 0.000 0.471 143 H N 3.105 122.263 119.070 0.146 0.000 2.840 143 H HA 0.529 5.086 4.556 0.001 0.000 0.340 143 H C -1.400 173.965 175.328 0.063 0.000 1.004 143 H CA -0.559 55.451 56.048 -0.062 0.000 1.288 143 H CB 2.053 31.839 29.762 0.040 0.000 1.607 143 H HN 0.522 nan 8.280 nan 0.000 0.522 144 F N -0.380 119.719 119.950 0.247 0.000 2.686 144 F HA 0.321 4.849 4.527 0.001 0.000 0.311 144 F C -0.202 175.742 175.800 0.240 0.000 1.128 144 F CA -1.336 56.818 58.000 0.257 0.000 0.946 144 F CB 0.596 39.735 39.000 0.231 0.000 1.336 144 F HN 0.306 nan 8.300 nan 0.000 0.457 145 F N 0.781 120.968 119.950 0.396 0.000 2.270 145 F HA 0.322 4.850 4.527 0.001 0.000 0.295 145 F C 0.836 176.817 175.800 0.301 0.000 1.087 145 F CA 1.195 59.346 58.000 0.252 0.000 1.365 145 F CB 0.255 39.345 39.000 0.150 0.000 1.056 145 F HN 0.512 nan 8.300 nan 0.000 0.506 146 S N -0.180 115.807 115.700 0.479 0.000 2.594 146 S HA 0.316 4.787 4.470 0.001 0.000 0.296 146 S C 0.497 175.195 174.600 0.164 0.000 1.124 146 S CA -0.759 57.621 58.200 0.301 0.000 1.011 146 S CB 1.036 64.447 63.200 0.351 0.000 1.016 146 S HN 0.223 nan 8.310 nan 0.000 0.485 147 I N 5.283 125.891 120.570 0.063 0.000 2.226 147 I HA -0.045 4.126 4.170 0.001 0.000 0.245 147 I C 1.698 177.677 176.117 -0.229 0.000 1.100 147 I CA 1.755 62.902 61.300 -0.255 0.000 1.374 147 I CB -0.572 37.417 38.000 -0.018 0.000 1.057 147 I HN 0.708 nan 8.210 nan 0.000 0.413 148 N N 0.006 118.669 118.700 -0.063 0.000 2.058 148 N HA -0.265 4.476 4.740 0.001 0.000 0.191 148 N C 2.013 177.515 175.510 -0.013 0.000 1.037 148 N CA 1.877 54.904 53.050 -0.040 0.000 0.848 148 N CB -0.767 37.734 38.487 0.024 0.000 1.021 148 N HN 0.585 nan 8.380 nan 0.000 0.422 149 H N 0.323 119.411 119.070 0.030 0.000 2.353 149 H HA -0.053 4.504 4.556 0.001 0.000 0.298 149 H C 1.584 176.912 175.328 -0.000 0.000 1.103 149 H CA 2.335 58.448 56.048 0.109 0.000 1.293 149 H CB -0.295 29.582 29.762 0.191 0.000 1.372 149 H HN 0.120 nan 8.280 nan 0.000 0.501 150 T N 0.349 114.741 114.554 -0.270 0.000 2.737 150 T HA -0.071 4.279 4.350 0.001 0.000 0.265 150 T C 2.239 176.364 174.700 -0.959 0.000 1.038 150 T CA 1.393 63.058 62.100 -0.724 0.000 1.144 150 T CB -0.242 68.143 68.868 -0.804 0.000 0.866 150 T HN 0.278 nan 8.240 nan 0.000 0.434 151 I N 0.494 120.696 120.570 -0.614 0.000 2.208 151 I HA -0.254 3.917 4.170 0.001 0.000 0.245 151 I C 2.500 178.352 176.117 -0.442 0.000 1.097 151 I CA 1.580 62.570 61.300 -0.517 0.000 1.363 151 I CB -0.440 37.348 38.000 -0.353 0.000 1.051 151 I HN 0.449 nan 8.210 nan 0.000 0.413 152 H N 1.005 119.803 119.070 -0.453 0.000 2.289 152 H HA -0.269 4.288 4.556 0.001 0.000 0.296 152 H C 2.259 177.419 175.328 -0.279 0.000 1.091 152 H CA 2.280 58.121 56.048 -0.345 0.000 1.274 152 H CB -0.256 29.360 29.762 -0.243 0.000 1.364 152 H HN 0.593 nan 8.280 nan 0.000 0.490 153 W N 0.473 121.507 121.300 -0.443 0.000 2.518 153 W HA -0.001 4.659 4.660 0.001 0.000 0.273 153 W C 1.560 177.947 176.519 -0.220 0.000 1.247 153 W CA 0.201 57.305 57.345 -0.402 0.000 1.288 153 W CB -0.659 28.536 29.460 -0.440 0.000 1.107 153 W HN 0.186 nan 8.180 nan 0.000 0.586 154 I N 2.461 122.622 120.570 -0.683 0.000 2.193 154 I HA -0.275 3.896 4.170 0.001 0.000 0.240 154 I C 2.946 178.907 176.117 -0.261 0.000 1.084 154 I CA 2.573 63.528 61.300 -0.575 0.000 1.365 154 I CB -0.749 36.759 38.000 -0.821 0.000 1.064 154 I HN -0.019 nan 8.210 nan 0.000 0.410 155 T N -2.435 111.944 114.554 -0.292 0.000 2.867 155 T HA -0.169 4.181 4.350 0.001 0.000 0.268 155 T C 2.028 176.735 174.700 0.012 0.000 1.057 155 T CA 1.391 63.368 62.100 -0.204 0.000 1.136 155 T CB -0.476 68.131 68.868 -0.434 0.000 0.874 155 T HN 0.300 nan 8.240 nan 0.000 0.466 156 S N 2.111 117.854 115.700 0.071 0.000 2.368 156 S HA -0.093 4.377 4.470 0.001 0.000 0.225 156 S C 2.130 176.911 174.600 0.302 0.000 1.030 156 S CA 1.353 59.710 58.200 0.263 0.000 0.999 156 S CB -0.750 62.590 63.200 0.233 0.000 0.844 156 S HN 0.780 nan 8.310 nan 0.000 0.459 157 I N -1.196 119.492 120.570 0.197 0.000 2.716 157 I HA 0.139 4.309 4.170 0.001 0.000 0.259 157 I C 2.002 178.212 176.117 0.155 0.000 1.172 157 I CA 0.615 62.025 61.300 0.183 0.000 1.478 157 I CB -0.379 37.737 38.000 0.193 0.000 1.104 157 I HN 0.128 nan 8.210 nan 0.000 0.439 158 V N 1.720 121.695 119.914 0.102 0.000 2.548 158 V HA -0.108 4.013 4.120 0.001 0.000 0.249 158 V C 2.324 178.551 176.094 0.221 0.000 1.055 158 V CA 1.557 63.900 62.300 0.071 0.000 1.065 158 V CB -0.264 31.441 31.823 -0.197 0.000 0.681 158 V HN 0.448 nan 8.190 nan 0.000 0.462 159 L N -1.184 120.217 121.223 0.296 0.000 2.599 159 L HA 0.119 4.460 4.340 0.001 0.000 0.230 159 L C 0.800 177.824 176.870 0.258 0.000 1.141 159 L CA 0.360 55.446 54.840 0.410 0.000 0.877 159 L CB 0.094 42.466 42.059 0.521 0.000 1.009 159 L HN 0.301 nan 8.230 nan 0.000 0.447 160 F N 1.163 121.063 119.950 -0.083 0.000 2.577 160 F HA 0.386 4.913 4.527 0.001 0.000 0.342 160 F C -1.693 174.076 175.800 -0.051 0.000 1.479 160 F CA -3.222 54.592 58.000 -0.310 0.000 1.110 160 F CB 0.160 38.718 39.000 -0.737 0.000 1.306 160 F HN -0.099 nan 8.300 nan 0.000 0.554 161 P HA -0.237 nan 4.420 nan 0.000 0.217 161 P C 1.111 178.453 177.300 0.070 0.000 1.151 161 P CA 1.620 64.800 63.100 0.134 0.000 0.849 161 P CB 0.250 32.032 31.700 0.138 0.000 0.787 162 K N -1.766 118.718 120.400 0.141 0.000 2.365 162 K HA -0.077 4.244 4.320 0.001 0.000 0.199 162 K C 1.964 178.497 176.600 -0.111 0.000 1.045 162 K CA 0.577 56.910 56.287 0.077 0.000 0.962 162 K CB -0.513 32.104 32.500 0.195 0.000 0.759 162 K HN 0.115 nan 8.250 nan 0.000 0.469 163 F N 2.580 122.077 119.950 -0.754 0.000 2.234 163 F HA -0.127 4.401 4.527 0.001 0.000 0.299 163 F C 2.182 177.806 175.800 -0.294 0.000 1.087 163 F CA 1.244 58.702 58.000 -0.902 0.000 1.340 163 F CB 0.004 37.962 39.000 -1.737 0.000 1.031 163 F HN -0.158 nan 8.300 nan 0.000 0.500 164 K N 0.743 121.004 120.400 -0.232 0.000 1.991 164 K HA -0.281 4.040 4.320 0.001 0.000 0.212 164 K C 2.333 178.817 176.600 -0.193 0.000 1.049 164 K CA 2.059 58.231 56.287 -0.191 0.000 0.932 164 K CB -0.330 32.128 32.500 -0.071 0.000 0.717 164 K HN 0.232 nan 8.250 nan 0.000 0.441 165 K N -0.087 120.248 120.400 -0.108 0.000 2.103 165 K HA -0.198 4.122 4.320 0.001 0.000 0.207 165 K C 2.000 178.543 176.600 -0.094 0.000 1.048 165 K CA 1.631 57.871 56.287 -0.079 0.000 0.930 165 K CB -0.378 32.108 32.500 -0.024 0.000 0.716 165 K HN 0.238 nan 8.250 nan 0.000 0.444 166 F N 0.858 120.661 119.950 -0.244 0.000 2.161 166 F HA -0.184 4.343 4.527 0.001 0.000 0.300 166 F C 1.760 177.373 175.800 -0.310 0.000 1.089 166 F CA 1.103 58.959 58.000 -0.239 0.000 1.282 166 F CB -0.253 38.605 39.000 -0.237 0.000 1.010 166 F HN 0.066 nan 8.300 nan 0.000 0.485 167 I N 0.484 120.752 120.570 -0.502 0.000 2.394 167 I HA -0.197 3.974 4.170 0.001 0.000 0.251 167 I C 1.272 177.140 176.117 -0.415 0.000 1.136 167 I CA 1.416 62.363 61.300 -0.589 0.000 1.425 167 I CB -0.661 37.016 38.000 -0.539 0.000 1.079 167 I HN 0.249 nan 8.210 nan 0.000 0.425 168 D N -1.178 119.040 120.400 -0.302 0.000 3.041 168 D HA 0.527 5.167 4.640 0.001 0.000 0.201 168 D C 0.613 176.811 176.300 -0.170 0.000 1.432 168 D CA 0.736 54.610 54.000 -0.210 0.000 1.469 168 D CB -0.309 40.401 40.800 -0.151 0.000 1.051 168 D HN 0.193 nan 8.370 nan 0.000 0.203 176 L N 1.647 122.894 121.223 0.040 0.000 2.017 176 L HA 0.113 4.453 4.340 0.001 0.000 0.208 176 L C 2.759 179.665 176.870 0.061 0.000 1.073 176 L CA 2.132 57.004 54.840 0.053 0.000 0.745 176 L CB -0.428 41.666 42.059 0.058 0.000 0.894 176 L HN 0.079 nan 8.230 nan 0.000 0.432 177 V N -0.333 119.611 119.914 0.051 0.000 2.295 177 V HA -0.285 3.836 4.120 0.001 0.000 0.246 177 V C 2.705 178.833 176.094 0.056 0.000 1.049 177 V CA 1.900 64.229 62.300 0.048 0.000 1.024 177 V CB -1.005 30.842 31.823 0.039 0.000 0.648 177 V HN 0.754 nan 8.190 nan 0.000 0.447 178 S N 0.008 115.740 115.700 0.054 0.000 2.428 178 S HA -0.144 4.327 4.470 0.001 0.000 0.230 178 S C 2.017 176.658 174.600 0.068 0.000 1.014 178 S CA 0.860 59.095 58.200 0.059 0.000 0.957 178 S CB -0.447 62.782 63.200 0.049 0.000 0.784 178 S HN 0.549 nan 8.310 nan 0.000 0.499 179 R N 0.579 121.118 120.500 0.065 0.000 2.115 179 R HA 0.163 4.503 4.340 0.001 0.000 0.230 179 R C 2.127 178.496 176.300 0.116 0.000 1.111 179 R CA 1.448 57.590 56.100 0.070 0.000 0.976 179 R CB -0.492 29.839 30.300 0.053 0.000 0.870 179 R HN 0.478 nan 8.270 nan 0.000 0.445 180 I N 0.382 121.037 120.570 0.142 0.000 2.286 180 I HA -0.242 3.928 4.170 0.001 0.000 0.245 180 I C 2.160 178.362 176.117 0.141 0.000 1.104 180 I CA 1.154 62.581 61.300 0.211 0.000 1.397 180 I CB -0.121 37.944 38.000 0.109 0.000 1.072 180 I HN 0.081 nan 8.210 nan 0.000 0.417 181 I N 0.572 121.197 120.570 0.092 0.000 2.142 181 I HA -0.321 3.849 4.170 0.001 0.000 0.240 181 I C 2.805 179.012 176.117 0.150 0.000 1.078 181 I CA 1.851 63.216 61.300 0.108 0.000 1.343 181 I CB -0.460 37.612 38.000 0.121 0.000 1.046 181 I HN 0.300 nan 8.210 nan 0.000 0.405 182 S N 1.394 117.169 115.700 0.126 0.000 2.383 182 S HA -0.203 4.267 4.470 0.001 0.000 0.229 182 S C 2.236 176.916 174.600 0.133 0.000 1.030 182 S CA 0.988 59.259 58.200 0.118 0.000 1.002 182 S CB -0.745 62.503 63.200 0.081 0.000 0.829 182 S HN 0.422 nan 8.310 nan 0.000 0.467 183 A N 2.022 124.928 122.820 0.143 0.000 1.908 183 A HA 0.105 4.425 4.320 0.001 0.000 0.218 183 A C 2.351 180.080 177.584 0.242 0.000 1.181 183 A CA 1.577 53.711 52.037 0.162 0.000 0.627 183 A CB -0.818 18.284 19.000 0.170 0.000 0.818 183 A HN 0.564 nan 8.150 nan 0.000 0.445 184 L N -0.412 120.963 121.223 0.253 0.000 2.131 184 L HA -0.092 4.249 4.340 0.001 0.000 0.206 184 L C 2.847 179.963 176.870 0.409 0.000 1.087 184 L CA 1.614 56.624 54.840 0.283 0.000 0.767 184 L CB -0.698 41.344 42.059 -0.028 0.000 0.917 184 L HN 0.611 nan 8.230 nan 0.000 0.441 185 T N -4.050 110.734 114.554 0.383 0.000 3.023 185 T HA -0.094 4.256 4.350 0.001 0.000 0.266 185 T C 0.704 175.595 174.700 0.317 0.000 1.093 185 T CA -0.077 62.268 62.100 0.409 0.000 1.129 185 T CB -0.475 68.572 68.868 0.299 0.000 0.899 185 T HN 0.114 nan 8.240 nan 0.000 0.491 186 D N 1.940 122.469 120.400 0.216 0.000 2.472 186 D HA 0.122 4.762 4.640 0.001 0.000 0.248 186 D C -0.216 176.093 176.300 0.015 0.000 1.174 186 D CA 0.292 54.354 54.000 0.103 0.000 0.883 186 D CB 0.509 41.359 40.800 0.084 0.000 1.149 186 D HN 0.308 nan 8.370 nan 0.000 0.488 187 K N 4.463 124.775 120.400 -0.147 0.000 2.240 187 K HA 0.377 4.697 4.320 0.001 0.000 0.271 187 K C -2.321 174.175 176.600 -0.172 0.000 1.018 187 K CA -1.954 54.102 56.287 -0.385 0.000 0.874 187 K CB 0.974 33.114 32.500 -0.600 0.000 1.098 187 K HN 0.328 nan 8.250 nan 0.000 0.458 188 P HA 0.008 nan 4.420 nan 0.000 0.266 188 P C 0.151 177.422 177.300 -0.049 0.000 1.195 188 P CA -0.205 62.868 63.100 -0.045 0.000 0.768 188 P CB 0.660 32.356 31.700 -0.006 0.000 0.838 189 N N 2.954 121.635 118.700 -0.032 0.000 2.005 189 N HA -0.153 4.588 4.740 0.001 0.000 0.199 189 N C 0.966 176.464 175.510 -0.020 0.000 1.054 189 N CA 1.160 54.195 53.050 -0.026 0.000 0.864 189 N CB -0.999 37.477 38.487 -0.018 0.000 1.063 189 N HN 0.616 nan 8.380 nan 0.000 0.428 190 I N 0.000 120.563 120.570 -0.011 0.000 2.984 190 I HA 0.000 4.171 4.170 0.001 0.000 0.288 190 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 190 I CB 0.000 38.004 38.000 0.006 0.000 1.214 190 I HN 0.000 nan 8.210 nan 0.000 0.494