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 2fvu_1_B DATA FIRST_RESID -2 DATA SEQUENCE HMTMAKTLKD LDGWQVIITD XXXXXXXXXX XXXXXXXXXE NVFLKRISDG DATA SEQUENCE LSFGKGESVI FNDNVTETYS VYLIHEIRLX XXXXXVEIWV FSYLRWFELK DATA SEQUENCE PKLYYEQFRP DLIKEDHPLE FYKDKFFNEV NKSELYLTAE LSEIWLKDFI DATA SEQUENCE AVGQILPESQ WNDSSIDKIE DRDFLVRYAC EPTAEKFVPI DIFQIIRRVK DATA SEQUENCE EMEPKQSDEY LKRVSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.333 175.328 0.009 0.000 0.993 -2 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 -2 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 -1 M N 1.309 120.959 119.600 0.083 0.000 2.232 -1 M HA 0.145 4.625 4.480 0.001 0.000 0.321 -1 M C 1.023 177.359 176.300 0.060 0.000 1.101 -1 M CA 1.165 56.488 55.300 0.038 0.000 1.181 -1 M CB 0.746 33.378 32.600 0.054 0.000 1.432 -1 M HN 0.825 nan 8.290 nan 0.000 0.457 0 T N -1.584 112.983 114.554 0.022 0.000 3.016 0 T HA 0.468 4.819 4.350 0.001 0.000 0.271 0 T C 0.106 174.832 174.700 0.044 0.000 0.968 0 T CA -0.360 61.761 62.100 0.036 0.000 0.891 0 T CB 0.588 69.448 68.868 -0.014 0.000 1.149 0 T HN 0.703 nan 8.240 nan 0.000 0.524 1 M N 0.726 120.351 119.600 0.042 0.000 2.605 1 M HA 0.598 5.079 4.480 0.001 0.000 0.281 1 M C -2.509 173.814 176.300 0.039 0.000 1.166 1 M CA -0.580 54.743 55.300 0.038 0.000 0.875 1 M CB 2.114 34.733 32.600 0.031 0.000 1.732 1 M HN 0.178 nan 8.290 nan 0.000 0.504 2 A N 3.669 126.509 122.820 0.033 0.000 2.509 2 A HA 0.731 5.051 4.320 0.001 0.000 0.282 2 A C -1.873 175.727 177.584 0.025 0.000 1.054 2 A CA -0.757 51.297 52.037 0.029 0.000 0.820 2 A CB 1.301 20.314 19.000 0.022 0.000 1.333 2 A HN 0.536 nan 8.150 nan 0.000 0.409 3 K N 1.564 121.981 120.400 0.029 0.000 2.397 3 K HA 0.567 4.887 4.320 0.001 0.000 0.253 3 K C -0.660 175.960 176.600 0.034 0.000 0.932 3 K CA -0.405 55.898 56.287 0.028 0.000 0.795 3 K CB 2.044 34.561 32.500 0.028 0.000 1.159 3 K HN 0.643 nan 8.250 nan 0.000 0.424 4 T N 3.229 117.801 114.554 0.030 0.000 2.814 4 T HA 0.254 4.604 4.350 0.001 0.000 0.297 4 T C 0.766 175.495 174.700 0.049 0.000 0.956 4 T CA -0.462 61.660 62.100 0.037 0.000 1.123 4 T CB 0.218 69.099 68.868 0.023 0.000 0.902 4 T HN 0.244 nan 8.240 nan 0.000 0.528 5 L N 4.248 125.514 121.223 0.071 0.000 2.513 5 L HA 0.084 4.425 4.340 0.001 0.000 0.272 5 L C 1.740 178.650 176.870 0.066 0.000 1.187 5 L CA -0.093 54.791 54.840 0.073 0.000 0.895 5 L CB 0.385 42.501 42.059 0.096 0.000 1.147 5 L HN 0.730 nan 8.230 nan 0.000 0.483 6 K N 1.574 122.008 120.400 0.056 0.000 2.057 6 K HA -0.116 4.205 4.320 0.001 0.000 0.206 6 K C 0.817 177.456 176.600 0.065 0.000 1.050 6 K CA 1.311 57.629 56.287 0.053 0.000 0.935 6 K CB 0.134 32.661 32.500 0.045 0.000 0.715 6 K HN 0.639 nan 8.250 nan 0.000 0.439 7 D N 0.021 120.468 120.400 0.078 0.000 2.388 7 D HA 0.054 4.694 4.640 0.001 0.000 0.208 7 D C 0.534 176.900 176.300 0.111 0.000 1.035 7 D CA 0.548 54.608 54.000 0.101 0.000 0.875 7 D CB 0.581 41.452 40.800 0.119 0.000 0.984 7 D HN 0.097 nan 8.370 nan 0.000 0.508 8 L N 1.681 122.962 121.223 0.097 0.000 2.959 8 L HA 0.167 4.508 4.340 0.001 0.000 0.236 8 L C 1.124 178.099 176.870 0.175 0.000 1.296 8 L CA -0.382 54.521 54.840 0.105 0.000 1.047 8 L CB 0.751 42.822 42.059 0.019 0.000 1.395 8 L HN -0.244 nan 8.230 nan 0.000 0.492 9 D N 2.360 122.832 120.400 0.121 0.000 2.653 9 D HA -0.267 4.374 4.640 0.001 0.000 0.199 9 D C 1.781 178.126 176.300 0.075 0.000 1.042 9 D CA 2.560 56.612 54.000 0.087 0.000 0.876 9 D CB 0.180 41.015 40.800 0.058 0.000 1.010 9 D HN 0.609 nan 8.370 nan 0.000 0.473 10 G N -0.828 108.006 108.800 0.055 0.000 2.843 10 G HA2 -0.016 3.945 3.960 0.001 0.000 0.205 10 G HA3 -0.016 3.945 3.960 0.001 0.000 0.205 10 G C -0.296 174.440 174.900 -0.274 0.000 1.160 10 G CA 0.084 45.118 45.100 -0.110 0.000 0.819 10 G HN 0.190 nan 8.290 nan 0.000 0.516 11 W N -1.452 119.802 121.300 -0.077 0.000 2.882 11 W HA 0.659 5.319 4.660 0.001 0.000 0.345 11 W C 0.072 176.544 176.519 -0.079 0.000 1.125 11 W CA -0.859 56.426 57.345 -0.101 0.000 1.167 11 W CB 1.413 30.800 29.460 -0.122 0.000 1.431 11 W HN -0.187 nan 8.180 nan 0.000 0.543 12 Q N 0.647 120.562 119.800 0.191 0.000 2.423 12 Q HA 0.661 5.001 4.340 0.001 0.000 0.278 12 Q C -1.403 174.648 176.000 0.086 0.000 1.097 12 Q CA -1.142 54.718 55.803 0.094 0.000 0.809 12 Q CB 3.102 31.860 28.738 0.032 0.000 1.391 12 Q HN 0.219 nan 8.270 nan 0.000 0.428 13 V N 2.796 122.744 119.914 0.057 0.000 2.417 13 V HA 0.527 4.647 4.120 0.001 0.000 0.291 13 V C -0.385 175.743 176.094 0.057 0.000 1.024 13 V CA -0.476 61.850 62.300 0.044 0.000 0.861 13 V CB 1.323 33.163 31.823 0.029 0.000 0.985 13 V HN 0.599 nan 8.190 nan 0.000 0.436 14 I N 5.568 126.193 120.570 0.091 0.000 2.509 14 I HA 0.555 4.725 4.170 0.001 0.000 0.293 14 I C -0.702 175.518 176.117 0.172 0.000 1.020 14 I CA -0.497 60.872 61.300 0.114 0.000 1.088 14 I CB 2.137 40.199 38.000 0.104 0.000 1.267 14 I HN 0.430 nan 8.210 nan 0.000 0.430 15 I N 4.452 125.093 120.570 0.119 0.000 2.646 15 I HA 0.537 4.708 4.170 0.001 0.000 0.299 15 I C -0.487 175.689 176.117 0.097 0.000 1.036 15 I CA -0.502 60.866 61.300 0.113 0.000 1.074 15 I CB 2.450 40.479 38.000 0.049 0.000 1.258 15 I HN 0.555 nan 8.210 nan 0.000 0.430 16 T N -0.179 114.443 114.554 0.113 0.000 3.032 16 T HA 0.428 4.778 4.350 0.001 0.000 0.312 16 T C -0.921 173.791 174.700 0.019 0.000 1.078 16 T CA -0.955 61.170 62.100 0.043 0.000 1.028 16 T CB 1.850 70.766 68.868 0.080 0.000 1.091 16 T HN 0.357 nan 8.240 nan 0.000 0.457 38 N N 1.195 119.896 118.700 0.002 0.000 2.225 38 N HA 0.509 5.250 4.740 0.001 0.000 0.298 38 N C -1.117 174.300 175.510 -0.155 0.000 1.076 38 N CA -0.625 52.364 53.050 -0.102 0.000 0.792 38 N CB 2.430 40.900 38.487 -0.028 0.000 1.498 38 N HN 0.087 nan 8.380 nan 0.000 0.474 39 V N 1.879 121.567 119.914 -0.376 0.000 2.513 39 V HA 0.611 4.731 4.120 0.001 0.000 0.299 39 V C -0.822 174.939 176.094 -0.555 0.000 1.035 39 V CA -0.503 61.639 62.300 -0.264 0.000 0.889 39 V CB 0.624 32.361 31.823 -0.144 0.000 0.988 39 V HN 0.493 nan 8.190 nan 0.000 0.440 40 F N 3.324 123.257 119.950 -0.027 0.000 2.603 40 F HA 0.681 5.209 4.527 0.001 0.000 0.317 40 F C -0.277 175.440 175.800 -0.138 0.000 1.066 40 F CA -0.851 57.110 58.000 -0.066 0.000 0.941 40 F CB 1.784 40.756 39.000 -0.046 0.000 1.291 40 F HN 0.157 nan 8.300 nan 0.000 0.472 41 L N 2.114 123.258 121.223 -0.132 0.000 2.322 41 L HA 0.559 4.899 4.340 0.001 0.000 0.281 41 L C -0.641 176.126 176.870 -0.171 0.000 1.014 41 L CA -0.671 54.023 54.840 -0.244 0.000 0.815 41 L CB 2.018 43.706 42.059 -0.618 0.000 1.247 41 L HN 0.564 nan 8.230 nan 0.000 0.421 42 K N 3.720 124.152 120.400 0.053 0.000 2.426 42 K HA 0.366 4.687 4.320 0.001 0.000 0.254 42 K C -0.744 175.753 176.600 -0.171 0.000 0.936 42 K CA -0.805 55.461 56.287 -0.034 0.000 0.801 42 K CB 1.800 34.265 32.500 -0.058 0.000 1.139 42 K HN 0.474 nan 8.250 nan 0.000 0.424 43 R N 5.933 126.076 120.500 -0.596 0.000 2.296 43 R HA 0.123 4.463 4.340 0.001 0.000 0.323 43 R C 0.918 176.877 176.300 -0.569 0.000 1.067 43 R CA -0.038 55.374 56.100 -1.146 0.000 0.946 43 R CB 0.295 29.829 30.300 -1.277 0.000 0.991 43 R HN 0.780 nan 8.270 nan 0.000 0.448 44 I N 2.710 122.994 120.570 -0.477 0.000 2.118 44 I HA -0.396 3.774 4.170 0.001 0.000 0.241 44 I C 2.352 178.334 176.117 -0.225 0.000 1.070 44 I CA 1.956 63.095 61.300 -0.267 0.000 1.327 44 I CB -0.493 37.389 38.000 -0.196 0.000 1.034 44 I HN 0.770 nan 8.210 nan 0.000 0.405 45 S N 1.694 117.246 115.700 -0.247 0.000 2.372 45 S HA -0.266 4.205 4.470 0.001 0.000 0.227 45 S C 1.361 175.876 174.600 -0.142 0.000 1.044 45 S CA 2.014 60.110 58.200 -0.173 0.000 1.050 45 S CB -0.646 62.453 63.200 -0.169 0.000 0.901 45 S HN 0.680 nan 8.310 nan 0.000 0.447 46 D N -1.140 119.161 120.400 -0.165 0.000 2.474 46 D HA 0.357 4.997 4.640 0.001 0.000 0.213 46 D C 1.320 177.555 176.300 -0.109 0.000 1.120 46 D CA 0.441 54.372 54.000 -0.114 0.000 0.836 46 D CB -0.378 40.369 40.800 -0.089 0.000 1.019 46 D HN 0.707 nan 8.370 nan 0.000 0.507 47 G N 0.907 109.618 108.800 -0.149 0.000 2.143 47 G HA2 -0.295 3.665 3.960 0.001 0.000 0.249 47 G HA3 -0.295 3.665 3.960 0.001 0.000 0.249 47 G C 0.049 174.886 174.900 -0.106 0.000 0.981 47 G CA 0.202 45.227 45.100 -0.124 0.000 0.665 47 G HN 0.532 nan 8.290 nan 0.000 0.528 48 L N 1.642 122.791 121.223 -0.123 0.000 2.453 48 L HA 0.555 4.896 4.340 0.001 0.000 0.272 48 L C 0.691 177.534 176.870 -0.045 0.000 1.182 48 L CA 0.591 55.407 54.840 -0.040 0.000 0.858 48 L CB 0.794 42.851 42.059 -0.003 0.000 1.120 48 L HN 0.703 nan 8.230 nan 0.000 0.474 49 S N 4.102 119.834 115.700 0.053 0.000 2.588 49 S HA 0.844 5.314 4.470 0.001 0.000 0.275 49 S C -0.874 173.857 174.600 0.218 0.000 1.130 49 S CA -0.746 57.471 58.200 0.028 0.000 0.855 49 S CB 2.010 65.193 63.200 -0.028 0.000 1.116 49 S HN 0.711 nan 8.310 nan 0.000 0.472 50 F N -1.395 118.713 119.950 0.263 0.000 2.713 50 F HA 0.985 5.513 4.527 0.001 0.000 0.311 50 F C -0.154 175.858 175.800 0.353 0.000 1.141 50 F CA -0.243 57.942 58.000 0.307 0.000 0.939 50 F CB 0.984 40.154 39.000 0.283 0.000 1.325 50 F HN 1.047 nan 8.300 nan 0.000 0.453 51 G N 0.598 109.781 108.800 0.638 0.000 2.846 51 G HA2 0.429 4.389 3.960 0.001 0.000 0.299 51 G HA3 0.429 4.389 3.960 0.001 0.000 0.299 51 G C -1.671 173.364 174.900 0.225 0.000 1.242 51 G CA -1.309 43.956 45.100 0.275 0.000 0.800 51 G HN 0.746 nan 8.290 nan 0.000 0.538 52 K N -0.067 120.344 120.400 0.018 0.000 2.550 52 K HA 0.333 4.653 4.320 0.001 0.000 0.280 52 K C 1.291 177.970 176.600 0.132 0.000 0.987 52 K CA 1.826 58.142 56.287 0.048 0.000 1.048 52 K CB 0.386 32.855 32.500 -0.052 0.000 0.879 52 K HN 1.499 nan 8.250 nan 0.000 0.491 53 G N 1.958 110.858 108.800 0.166 0.000 2.205 53 G HA2 -0.289 3.671 3.960 0.001 0.000 0.261 53 G HA3 -0.289 3.671 3.960 0.001 0.000 0.261 53 G C -0.218 174.808 174.900 0.210 0.000 0.980 53 G CA 0.199 45.414 45.100 0.191 0.000 0.632 53 G HN 0.631 nan 8.290 nan 0.000 0.533 54 E N 0.431 120.765 120.200 0.225 0.000 2.283 54 E HA 0.573 4.923 4.350 0.001 0.000 0.271 54 E C -0.435 176.298 176.600 0.222 0.000 1.031 54 E CA -0.321 56.218 56.400 0.231 0.000 0.868 54 E CB 1.273 31.132 29.700 0.265 0.000 1.094 54 E HN 0.122 nan 8.360 nan 0.000 0.401 55 S N 1.478 117.312 115.700 0.224 0.000 2.422 55 S HA 0.331 4.801 4.470 0.001 0.000 0.308 55 S C -0.358 174.355 174.600 0.189 0.000 1.097 55 S CA -0.698 57.652 58.200 0.250 0.000 1.099 55 S CB 0.811 64.152 63.200 0.236 0.000 0.976 55 S HN 0.229 nan 8.310 nan 0.000 0.471 56 V N 4.225 124.267 119.914 0.212 0.000 2.769 56 V HA 0.543 4.663 4.120 0.001 0.000 0.312 56 V C -0.234 176.037 176.094 0.295 0.000 1.058 56 V CA -0.910 61.507 62.300 0.195 0.000 0.952 56 V CB 1.746 33.682 31.823 0.188 0.000 1.019 56 V HN 0.754 nan 8.190 nan 0.000 0.445 57 I N 3.040 123.672 120.570 0.103 0.000 2.330 57 I HA 0.480 4.650 4.170 0.001 0.000 0.289 57 I C -1.011 175.136 176.117 0.050 0.000 1.001 57 I CA 0.106 61.458 61.300 0.086 0.000 1.193 57 I CB 0.776 38.687 38.000 -0.149 0.000 1.345 57 I HN 0.388 nan 8.210 nan 0.000 0.461 58 F N 3.716 123.742 119.950 0.127 0.000 2.598 58 F HA 0.392 4.919 4.527 0.001 0.000 0.327 58 F C 0.451 176.379 175.800 0.213 0.000 1.057 58 F CA -1.004 57.084 58.000 0.146 0.000 0.957 58 F CB 1.253 40.393 39.000 0.233 0.000 1.278 58 F HN 0.372 nan 8.300 nan 0.000 0.484 59 N N 0.618 119.537 118.700 0.366 0.000 2.503 59 N HA 0.197 4.937 4.740 0.001 0.000 0.267 59 N C -1.556 174.139 175.510 0.309 0.000 1.214 59 N CA 0.073 53.297 53.050 0.289 0.000 0.959 59 N CB 0.714 39.326 38.487 0.209 0.000 1.142 59 N HN 0.629 nan 8.380 nan 0.000 0.455 60 D N 0.042 120.585 120.400 0.237 0.000 2.457 60 D HA 0.345 4.986 4.640 0.001 0.000 0.240 60 D C 0.412 176.797 176.300 0.141 0.000 1.041 60 D CA -0.583 53.535 54.000 0.198 0.000 0.861 60 D CB 1.130 42.031 40.800 0.168 0.000 1.394 60 D HN 0.457 nan 8.370 nan 0.000 0.473 61 N N 1.813 120.584 118.700 0.117 0.000 2.197 61 N HA -0.074 4.666 4.740 0.001 0.000 0.184 61 N C 1.490 177.031 175.510 0.053 0.000 1.030 61 N CA 0.790 53.890 53.050 0.084 0.000 0.851 61 N CB 0.101 38.629 38.487 0.069 0.000 1.003 61 N HN 0.299 nan 8.380 nan 0.000 0.430 62 V N 1.476 121.417 119.914 0.045 0.000 2.231 62 V HA -0.262 3.859 4.120 0.001 0.000 0.239 62 V C 2.605 178.696 176.094 -0.005 0.000 1.035 62 V CA 2.663 64.975 62.300 0.019 0.000 0.989 62 V CB -1.579 30.258 31.823 0.022 0.000 0.636 62 V HN 0.567 nan 8.190 nan 0.000 0.457 63 T N -2.684 111.865 114.554 -0.009 0.000 2.918 63 T HA -0.293 4.058 4.350 0.001 0.000 0.271 63 T C 1.369 176.015 174.700 -0.090 0.000 1.104 63 T CA 1.808 63.862 62.100 -0.077 0.000 1.114 63 T CB -0.358 68.482 68.868 -0.047 0.000 0.855 63 T HN 0.719 nan 8.240 nan 0.000 0.518 64 E N -0.249 119.939 120.200 -0.019 0.000 4.795 64 E HA -0.270 4.081 4.350 0.001 0.000 0.162 64 E C 0.582 177.196 176.600 0.023 0.000 1.142 64 E CA 1.729 58.129 56.400 0.000 0.000 2.419 64 E CB -1.887 27.795 29.700 -0.030 0.000 1.740 64 E HN 0.628 nan 8.360 nan 0.000 0.493 65 T N -0.717 113.821 114.554 -0.026 0.000 2.715 65 T HA 0.354 4.704 4.350 0.001 0.000 0.320 65 T C 0.271 175.012 174.700 0.067 0.000 1.046 65 T CA 0.183 62.282 62.100 -0.003 0.000 0.983 65 T CB 0.097 68.889 68.868 -0.127 0.000 1.183 65 T HN 0.268 nan 8.240 nan 0.000 0.522 66 Y N -0.386 119.998 120.300 0.139 0.000 2.326 66 Y HA 0.720 5.270 4.550 0.001 0.000 0.324 66 Y C 0.011 175.980 175.900 0.116 0.000 1.291 66 Y CA -1.140 57.041 58.100 0.134 0.000 1.348 66 Y CB 0.474 39.006 38.460 0.120 0.000 1.294 66 Y HN 0.366 nan 8.280 nan 0.000 0.525 67 S N 0.746 116.631 115.700 0.308 0.000 2.568 67 S HA 0.743 5.214 4.470 0.001 0.000 0.302 67 S C -1.227 173.363 174.600 -0.017 0.000 1.082 67 S CA -0.806 57.398 58.200 0.007 0.000 1.009 67 S CB 1.732 64.833 63.200 -0.165 0.000 1.069 67 S HN 0.571 nan 8.310 nan 0.000 0.500 68 V N 2.892 122.632 119.914 -0.290 0.000 2.555 68 V HA 0.584 4.704 4.120 0.001 0.000 0.302 68 V C -1.560 174.393 176.094 -0.235 0.000 1.038 68 V CA -0.602 61.583 62.300 -0.192 0.000 0.887 68 V CB 0.939 32.516 31.823 -0.411 0.000 0.991 68 V HN 0.856 nan 8.190 nan 0.000 0.434 69 Y N 3.421 123.864 120.300 0.239 0.000 2.512 69 Y HA 0.678 5.228 4.550 0.001 0.000 0.348 69 Y C -0.457 175.565 175.900 0.204 0.000 0.990 69 Y CA -1.075 57.123 58.100 0.164 0.000 1.033 69 Y CB 2.011 40.451 38.460 -0.034 0.000 1.259 69 Y HN 0.528 nan 8.280 nan 0.000 0.461 70 L N 4.150 125.515 121.223 0.236 0.000 2.262 70 L HA 0.541 4.881 4.340 0.001 0.000 0.288 70 L C -0.757 176.230 176.870 0.195 0.000 1.035 70 L CA -0.440 54.538 54.840 0.231 0.000 0.820 70 L CB -0.054 42.063 42.059 0.097 0.000 1.204 70 L HN 0.517 nan 8.230 nan 0.000 0.424 71 I N 5.430 126.104 120.570 0.174 0.000 2.662 71 I HA -0.051 4.120 4.170 0.001 0.000 0.285 71 I C 1.337 177.537 176.117 0.137 0.000 1.161 71 I CA 0.357 61.728 61.300 0.119 0.000 1.415 71 I CB 0.235 38.323 38.000 0.148 0.000 1.385 71 I HN 0.785 nan 8.210 nan 0.000 0.552 72 H N 6.239 125.255 119.070 -0.091 0.000 2.439 72 H HA 0.259 4.815 4.556 0.001 0.000 0.299 72 H C 0.236 175.536 175.328 -0.047 0.000 1.033 72 H CA 0.372 56.341 56.048 -0.131 0.000 1.348 72 H CB 1.047 30.475 29.762 -0.557 0.000 1.449 72 H HN 0.742 nan 8.280 nan 0.000 0.544 73 E N 0.452 120.579 120.200 -0.123 0.000 2.378 73 E HA 0.267 4.618 4.350 0.001 0.000 0.283 73 E C -1.805 174.800 176.600 0.008 0.000 0.979 73 E CA -0.497 55.812 56.400 -0.152 0.000 0.795 73 E CB 2.049 31.568 29.700 -0.302 0.000 1.221 73 E HN 0.225 nan 8.360 nan 0.000 0.428 74 I N 4.308 124.861 120.570 -0.028 0.000 2.359 74 I HA 0.396 4.567 4.170 0.001 0.000 0.284 74 I C -0.169 175.950 176.117 0.003 0.000 1.018 74 I CA -0.535 60.767 61.300 0.004 0.000 1.173 74 I CB 1.125 39.104 38.000 -0.035 0.000 1.326 74 I HN 0.278 nan 8.210 nan 0.000 0.462 75 R N 5.595 126.136 120.500 0.068 0.000 2.346 75 R HA 0.673 5.014 4.340 0.001 0.000 0.311 75 R C -0.885 175.440 176.300 0.042 0.000 0.983 75 R CA -0.778 55.355 56.100 0.055 0.000 0.880 75 R CB 2.003 32.370 30.300 0.112 0.000 1.100 75 R HN 0.371 nan 8.270 nan 0.000 0.453 84 E N 3.083 123.300 120.200 0.028 0.000 2.224 84 E HA 0.649 4.999 4.350 0.001 0.000 0.265 84 E C -1.189 175.364 176.600 -0.078 0.000 0.878 84 E CA -0.776 55.596 56.400 -0.046 0.000 0.759 84 E CB 2.979 32.739 29.700 0.100 0.000 1.164 84 E HN 0.723 nan 8.360 nan 0.000 0.414 85 I N 2.888 123.313 120.570 -0.241 0.000 2.282 85 I HA 0.215 4.385 4.170 0.001 0.000 0.290 85 I C -0.770 175.131 176.117 -0.359 0.000 1.090 85 I CA -0.481 60.704 61.300 -0.192 0.000 1.231 85 I CB 0.237 38.136 38.000 -0.168 0.000 1.434 85 I HN 0.368 nan 8.210 nan 0.000 0.487 86 W N 7.021 128.236 121.300 -0.141 0.000 2.338 86 W HA 0.538 5.199 4.660 0.001 0.000 0.307 86 W C -0.014 176.372 176.519 -0.222 0.000 1.167 86 W CA -0.473 56.769 57.345 -0.172 0.000 1.208 86 W CB 1.364 30.751 29.460 -0.121 0.000 1.228 86 W HN 0.218 nan 8.180 nan 0.000 0.499 87 V N 0.779 120.632 119.914 -0.102 0.000 3.130 87 V HA 0.647 4.768 4.120 0.001 0.000 0.310 87 V C -1.206 174.759 176.094 -0.215 0.000 1.158 87 V CA -1.845 60.343 62.300 -0.187 0.000 1.029 87 V CB 1.829 33.547 31.823 -0.175 0.000 1.057 87 V HN 0.344 nan 8.190 nan 0.000 0.436 88 F N 0.836 120.813 119.950 0.046 0.000 2.422 88 F HA 0.684 5.211 4.527 0.001 0.000 0.333 88 F C 0.899 176.678 175.800 -0.034 0.000 1.095 88 F CA -0.409 57.568 58.000 -0.039 0.000 1.038 88 F CB 2.133 41.041 39.000 -0.153 0.000 1.156 88 F HN 0.564 nan 8.300 nan 0.000 0.483 89 S N 1.942 117.747 115.700 0.175 0.000 2.525 89 S HA 0.380 4.850 4.470 0.001 0.000 0.278 89 S C -1.012 173.536 174.600 -0.087 0.000 1.234 89 S CA -0.498 57.744 58.200 0.071 0.000 1.058 89 S CB 0.464 63.725 63.200 0.102 0.000 0.983 89 S HN 0.372 nan 8.310 nan 0.000 0.495 90 Y N 1.528 121.771 120.300 -0.095 0.000 2.387 90 Y HA 0.458 5.008 4.550 0.001 0.000 0.330 90 Y C 0.275 176.108 175.900 -0.112 0.000 1.133 90 Y CA -0.864 57.180 58.100 -0.094 0.000 1.152 90 Y CB 0.814 39.162 38.460 -0.185 0.000 1.215 90 Y HN 0.386 nan 8.280 nan 0.000 0.466 91 L N 4.064 125.389 121.223 0.170 0.000 2.307 91 L HA 0.530 4.871 4.340 0.001 0.000 0.282 91 L C 0.015 176.920 176.870 0.059 0.000 1.051 91 L CA -0.735 54.147 54.840 0.069 0.000 0.804 91 L CB 1.273 43.398 42.059 0.109 0.000 1.197 91 L HN 0.602 nan 8.230 nan 0.000 0.431 92 R N 1.733 122.078 120.500 -0.258 0.000 2.596 92 R HA 0.146 4.486 4.340 0.001 0.000 0.267 92 R C 1.075 177.124 176.300 -0.418 0.000 1.026 92 R CA -0.583 55.269 56.100 -0.412 0.000 1.087 92 R CB 1.154 30.918 30.300 -0.894 0.000 1.132 92 R HN 0.764 nan 8.270 nan 0.000 0.531 93 W N 2.318 123.484 121.300 -0.224 0.000 2.290 93 W HA -0.288 4.372 4.660 0.001 0.000 0.311 93 W C 1.053 177.597 176.519 0.042 0.000 1.238 93 W CA 1.379 58.714 57.345 -0.016 0.000 1.255 93 W CB -0.939 28.490 29.460 -0.052 0.000 1.145 93 W HN 0.625 nan 8.180 nan 0.000 0.506 94 F N 1.150 120.515 119.950 -0.975 0.000 2.771 94 F HA 0.188 4.716 4.527 0.001 0.000 0.299 94 F C 1.574 177.151 175.800 -0.372 0.000 1.177 94 F CA 0.743 58.212 58.000 -0.885 0.000 1.450 94 F CB -1.362 36.789 39.000 -1.416 0.000 1.114 94 F HN -0.037 nan 8.300 nan 0.000 0.587 95 E N 0.798 120.826 120.200 -0.286 0.000 2.474 95 E HA 0.215 4.566 4.350 0.001 0.000 0.195 95 E C 0.658 177.186 176.600 -0.120 0.000 1.039 95 E CA -0.141 56.190 56.400 -0.115 0.000 0.881 95 E CB 0.317 29.922 29.700 -0.159 0.000 0.970 95 E HN 0.395 nan 8.360 nan 0.000 0.486 96 L N 0.914 122.048 121.223 -0.149 0.000 2.454 96 L HA 0.334 4.674 4.340 0.001 0.000 0.256 96 L C 0.219 176.921 176.870 -0.280 0.000 1.136 96 L CA -0.516 54.202 54.840 -0.203 0.000 0.804 96 L CB 0.704 42.596 42.059 -0.278 0.000 1.181 96 L HN -0.151 nan 8.230 nan 0.000 0.469 97 K N 2.004 122.245 120.400 -0.264 0.000 2.404 97 K HA 0.233 4.554 4.320 0.001 0.000 0.257 97 K C -1.745 174.629 176.600 -0.376 0.000 1.026 97 K CA -1.592 54.543 56.287 -0.252 0.000 0.951 97 K CB 1.482 33.896 32.500 -0.143 0.000 1.203 97 K HN 0.290 nan 8.250 nan 0.000 0.446 98 P HA -0.311 nan 4.420 nan 0.000 0.218 98 P C 1.014 178.145 177.300 -0.282 0.000 1.154 98 P CA 1.529 64.195 63.100 -0.724 0.000 0.872 98 P CB 0.395 31.844 31.700 -0.418 0.000 0.790 99 K N -0.369 119.949 120.400 -0.137 0.000 2.097 99 K HA -0.060 4.261 4.320 0.001 0.000 0.205 99 K C 2.351 178.891 176.600 -0.101 0.000 1.050 99 K CA 0.850 57.033 56.287 -0.173 0.000 0.938 99 K CB -0.428 31.921 32.500 -0.251 0.000 0.718 99 K HN 0.097 nan 8.250 nan 0.000 0.442 100 L N -0.146 121.033 121.223 -0.073 0.000 2.156 100 L HA -0.138 4.203 4.340 0.001 0.000 0.208 100 L C 2.267 179.190 176.870 0.089 0.000 1.095 100 L CA 0.767 55.595 54.840 -0.020 0.000 0.770 100 L CB -0.377 41.657 42.059 -0.041 0.000 0.914 100 L HN 0.249 nan 8.230 nan 0.000 0.439 101 Y N -0.178 120.096 120.300 -0.042 0.000 2.145 101 Y HA -0.306 4.244 4.550 0.001 0.000 0.286 101 Y C 2.306 178.273 175.900 0.112 0.000 1.145 101 Y CA 1.662 59.785 58.100 0.039 0.000 1.148 101 Y CB -0.427 37.874 38.460 -0.265 0.000 0.981 101 Y HN 0.058 nan 8.280 nan 0.000 0.507 102 Y N 0.212 120.675 120.300 0.272 0.000 2.439 102 Y HA -0.157 4.394 4.550 0.001 0.000 0.292 102 Y C 2.285 178.206 175.900 0.036 0.000 1.130 102 Y CA 0.792 59.005 58.100 0.188 0.000 1.254 102 Y CB -0.060 38.567 38.460 0.279 0.000 1.000 102 Y HN 0.244 nan 8.280 nan 0.000 0.554 103 E N 0.053 120.314 120.200 0.102 0.000 2.150 103 E HA -0.243 4.107 4.350 0.001 0.000 0.193 103 E C 1.987 178.537 176.600 -0.084 0.000 0.985 103 E CA 0.919 57.320 56.400 0.003 0.000 0.814 103 E CB 0.023 29.699 29.700 -0.040 0.000 0.752 103 E HN 0.547 nan 8.360 nan 0.000 0.466 104 Q N -0.527 119.143 119.800 -0.216 0.000 2.226 104 Q HA -0.027 4.313 4.340 0.001 0.000 0.199 104 Q C 1.433 177.085 176.000 -0.580 0.000 0.945 104 Q CA 0.681 56.199 55.803 -0.475 0.000 0.861 104 Q CB 0.218 28.501 28.738 -0.759 0.000 0.953 104 Q HN 0.226 nan 8.270 nan 0.000 0.490 105 F N -0.519 119.324 119.950 -0.178 0.000 2.698 105 F HA 0.242 4.769 4.527 0.001 0.000 0.295 105 F C 1.162 176.959 175.800 -0.005 0.000 1.124 105 F CA 0.224 58.129 58.000 -0.159 0.000 1.426 105 F CB 0.609 39.375 39.000 -0.391 0.000 1.120 105 F HN -0.158 nan 8.300 nan 0.000 0.583 106 R N 0.789 121.408 120.500 0.197 0.000 2.627 106 R HA 0.187 4.527 4.340 0.001 0.000 0.251 106 R C -2.183 174.198 176.300 0.135 0.000 1.524 106 R CA -1.087 55.117 56.100 0.173 0.000 1.606 106 R CB 0.460 30.877 30.300 0.196 0.000 1.396 106 R HN -0.172 nan 8.270 nan 0.000 0.724 107 P HA -0.136 nan 4.420 nan 0.000 0.229 107 P C -0.303 177.043 177.300 0.076 0.000 1.150 107 P CA 1.135 64.270 63.100 0.059 0.000 0.765 107 P CB 0.474 32.185 31.700 0.018 0.000 0.783 108 D N -0.400 120.052 120.400 0.086 0.000 2.216 108 D HA 0.001 4.642 4.640 0.001 0.000 0.208 108 D C 2.136 178.512 176.300 0.127 0.000 0.960 108 D CA 0.595 54.647 54.000 0.086 0.000 0.861 108 D CB -0.654 40.188 40.800 0.070 0.000 0.985 108 D HN 0.139 nan 8.370 nan 0.000 0.493 109 L N 0.631 121.947 121.223 0.155 0.000 2.141 109 L HA -0.094 4.247 4.340 0.001 0.000 0.209 109 L C 1.813 178.915 176.870 0.386 0.000 1.094 109 L CA 0.495 55.475 54.840 0.233 0.000 0.763 109 L CB -0.194 41.964 42.059 0.166 0.000 0.908 109 L HN 0.135 nan 8.230 nan 0.000 0.437 110 I N -0.266 120.480 120.570 0.294 0.000 2.353 110 I HA -0.184 3.986 4.170 0.001 0.000 0.248 110 I C 2.417 178.644 176.117 0.183 0.000 1.119 110 I CA 1.187 62.631 61.300 0.240 0.000 1.417 110 I CB -0.868 37.187 38.000 0.091 0.000 1.078 110 I HN 0.219 nan 8.210 nan 0.000 0.421 111 K N 1.150 121.627 120.400 0.129 0.000 2.211 111 K HA -0.026 4.294 4.320 0.001 0.000 0.203 111 K C 0.818 177.457 176.600 0.064 0.000 1.050 111 K CA 0.368 56.701 56.287 0.077 0.000 0.945 111 K CB -0.137 32.394 32.500 0.052 0.000 0.732 111 K HN 0.516 nan 8.250 nan 0.000 0.451 112 E N 0.891 121.148 120.200 0.094 0.000 2.416 112 E HA -0.010 4.340 4.350 0.001 0.000 0.254 112 E C -0.655 175.879 176.600 -0.110 0.000 1.241 112 E CA -0.079 56.309 56.400 -0.019 0.000 0.969 112 E CB 0.315 30.023 29.700 0.012 0.000 0.999 112 E HN -0.028 nan 8.360 nan 0.000 0.481 113 D N -0.207 119.969 120.400 -0.373 0.000 2.347 113 D HA 0.214 4.855 4.640 0.001 0.000 0.235 113 D C -1.396 174.482 176.300 -0.702 0.000 1.149 113 D CA 0.086 53.873 54.000 -0.355 0.000 0.850 113 D CB 0.294 40.933 40.800 -0.269 0.000 1.061 113 D HN 0.273 nan 8.370 nan 0.000 0.487 114 H N 2.022 121.013 119.070 -0.132 0.000 2.954 114 H HA 0.354 4.910 4.556 0.001 0.000 0.361 114 H C -2.177 173.131 175.328 -0.034 0.000 1.122 114 H CA -1.608 54.258 56.048 -0.303 0.000 1.217 114 H CB 1.583 30.861 29.762 -0.807 0.000 1.776 114 H HN 0.288 nan 8.280 nan 0.000 0.533 115 P HA -0.005 nan 4.420 nan 0.000 0.274 115 P C 0.807 178.275 177.300 0.280 0.000 1.231 115 P CA -0.545 62.658 63.100 0.172 0.000 0.790 115 P CB 1.564 33.338 31.700 0.124 0.000 0.951 116 L N 2.300 123.698 121.223 0.293 0.000 2.089 116 L HA -0.219 4.121 4.340 0.001 0.000 0.213 116 L C 2.368 179.425 176.870 0.312 0.000 1.079 116 L CA 2.109 57.160 54.840 0.352 0.000 0.758 116 L CB -1.112 41.072 42.059 0.209 0.000 0.891 116 L HN 0.579 nan 8.230 nan 0.000 0.433 117 E N -1.642 118.684 120.200 0.211 0.000 2.204 117 E HA -0.277 4.073 4.350 0.001 0.000 0.195 117 E C 2.057 178.752 176.600 0.158 0.000 0.990 117 E CA 0.965 57.460 56.400 0.160 0.000 0.821 117 E CB -0.327 29.439 29.700 0.110 0.000 0.750 117 E HN 0.537 nan 8.360 nan 0.000 0.477 118 F N 0.532 120.480 119.950 -0.003 0.000 2.026 118 F HA -0.282 4.245 4.527 0.001 0.000 0.296 118 F C 1.640 177.383 175.800 -0.096 0.000 1.133 118 F CA 2.045 59.958 58.000 -0.145 0.000 1.188 118 F CB -0.728 38.048 39.000 -0.373 0.000 0.968 118 F HN 0.078 nan 8.300 nan 0.000 0.476 119 Y N 0.430 120.887 120.300 0.262 0.000 2.241 119 Y HA -0.276 4.274 4.550 0.001 0.000 0.286 119 Y C 2.613 178.674 175.900 0.269 0.000 1.166 119 Y CA 1.839 60.116 58.100 0.294 0.000 1.203 119 Y CB -0.786 37.916 38.460 0.404 0.000 0.977 119 Y HN 0.131 nan 8.280 nan 0.000 0.529 120 K N 0.445 121.038 120.400 0.321 0.000 2.002 120 K HA -0.203 4.117 4.320 0.001 0.000 0.209 120 K C 1.505 178.266 176.600 0.269 0.000 1.048 120 K CA 2.023 58.466 56.287 0.260 0.000 0.930 120 K CB -0.174 32.431 32.500 0.175 0.000 0.714 120 K HN 0.217 nan 8.250 nan 0.000 0.438 121 D N 0.544 121.023 120.400 0.131 0.000 2.117 121 D HA -0.168 4.473 4.640 0.001 0.000 0.198 121 D C 1.836 178.211 176.300 0.124 0.000 0.982 121 D CA 1.098 55.158 54.000 0.101 0.000 0.828 121 D CB -0.073 40.721 40.800 -0.010 0.000 0.967 121 D HN 0.278 nan 8.370 nan 0.000 0.464 122 K N -0.115 120.269 120.400 -0.027 0.000 2.097 122 K HA -0.164 4.157 4.320 0.001 0.000 0.206 122 K C 2.116 178.844 176.600 0.214 0.000 1.049 122 K CA 0.732 56.997 56.287 -0.037 0.000 0.933 122 K CB -0.237 32.074 32.500 -0.315 0.000 0.717 122 K HN 0.022 nan 8.250 nan 0.000 0.442 123 F N 0.502 120.603 119.950 0.252 0.000 2.146 123 F HA -0.138 4.390 4.527 0.001 0.000 0.298 123 F C 1.816 177.681 175.800 0.107 0.000 1.096 123 F CA 1.283 59.394 58.000 0.185 0.000 1.275 123 F CB -0.372 38.670 39.000 0.070 0.000 1.008 123 F HN 0.076 nan 8.300 nan 0.000 0.480 124 F N 0.990 121.032 119.950 0.154 0.000 2.234 124 F HA -0.164 4.364 4.527 0.001 0.000 0.299 124 F C 1.971 177.671 175.800 -0.167 0.000 1.087 124 F CA 1.591 59.610 58.000 0.031 0.000 1.340 124 F CB -0.462 38.644 39.000 0.178 0.000 1.031 124 F HN -0.071 nan 8.300 nan 0.000 0.500 125 N N 0.443 119.147 118.700 0.007 0.000 2.395 125 N HA -0.061 4.679 4.740 0.001 0.000 0.175 125 N C 0.885 176.276 175.510 -0.200 0.000 1.029 125 N CA 1.363 54.355 53.050 -0.096 0.000 0.897 125 N CB -0.112 38.394 38.487 0.032 0.000 0.991 125 N HN 0.623 nan 8.380 nan 0.000 0.441 126 E N -0.515 119.564 120.200 -0.202 0.000 2.676 126 E HA 0.139 4.489 4.350 0.001 0.000 0.222 126 E C 0.016 176.451 176.600 -0.274 0.000 0.968 126 E CA -0.158 56.128 56.400 -0.189 0.000 1.090 126 E CB 0.504 30.162 29.700 -0.070 0.000 1.066 126 E HN -0.151 nan 8.360 nan 0.000 0.496 127 V N 2.374 121.983 119.914 -0.509 0.000 2.775 127 V HA 0.080 4.200 4.120 0.001 0.000 0.299 127 V C -0.012 175.787 176.094 -0.492 0.000 1.062 127 V CA -0.455 61.459 62.300 -0.643 0.000 1.063 127 V CB 1.234 32.296 31.823 -1.268 0.000 0.994 127 V HN 0.216 nan 8.190 nan 0.000 0.483 128 N N 5.111 123.606 118.700 -0.342 0.000 2.405 128 N HA 0.135 4.876 4.740 0.001 0.000 0.260 128 N C 0.675 176.001 175.510 -0.306 0.000 1.152 128 N CA 0.281 53.169 53.050 -0.270 0.000 0.948 128 N CB 0.749 39.098 38.487 -0.231 0.000 1.111 128 N HN 0.675 nan 8.380 nan 0.000 0.485 129 K N 1.317 121.495 120.400 -0.369 0.000 2.525 129 K HA 0.078 4.399 4.320 0.001 0.000 0.192 129 K C 0.565 177.129 176.600 -0.061 0.000 1.029 129 K CA 0.321 56.367 56.287 -0.401 0.000 1.029 129 K CB 0.384 32.437 32.500 -0.746 0.000 0.814 129 K HN 0.340 nan 8.250 nan 0.000 0.503 130 S N 0.640 116.301 115.700 -0.065 0.000 2.539 130 S HA 0.014 4.484 4.470 0.001 0.000 0.221 130 S C 0.121 174.614 174.600 -0.178 0.000 0.987 130 S CA -0.241 57.968 58.200 0.016 0.000 0.929 130 S CB 0.268 63.547 63.200 0.132 0.000 0.832 130 S HN 0.301 nan 8.310 nan 0.000 0.492 131 E N 1.704 121.734 120.200 -0.283 0.000 2.259 131 E HA 0.405 4.756 4.350 0.001 0.000 0.281 131 E C -0.898 175.394 176.600 -0.514 0.000 1.027 131 E CA -0.263 55.867 56.400 -0.451 0.000 0.838 131 E CB 0.523 29.953 29.700 -0.450 0.000 1.066 131 E HN 0.239 nan 8.360 nan 0.000 0.401 132 L N 4.003 124.859 121.223 -0.611 0.000 2.313 132 L HA 0.484 4.825 4.340 0.001 0.000 0.268 132 L C -1.103 175.326 176.870 -0.735 0.000 1.010 132 L CA -1.163 53.329 54.840 -0.581 0.000 0.814 132 L CB 1.188 42.889 42.059 -0.598 0.000 1.304 132 L HN 0.615 nan 8.230 nan 0.000 0.441 133 Y N 1.237 121.630 120.300 0.154 0.000 2.346 133 Y HA 0.416 4.967 4.550 0.001 0.000 0.332 133 Y C -0.379 175.677 175.900 0.259 0.000 0.985 133 Y CA -0.790 57.460 58.100 0.250 0.000 1.112 133 Y CB 1.663 40.309 38.460 0.309 0.000 1.170 133 Y HN 0.250 nan 8.280 nan 0.000 0.447 134 L N 4.463 125.873 121.223 0.311 0.000 2.331 134 L HA 0.590 4.930 4.340 0.001 0.000 0.278 134 L C 0.338 177.196 176.870 -0.020 0.000 1.106 134 L CA 0.286 55.150 54.840 0.040 0.000 0.824 134 L CB 0.651 42.657 42.059 -0.087 0.000 1.142 134 L HN 0.811 nan 8.230 nan 0.000 0.443 135 T N 1.576 116.073 114.554 -0.096 0.000 2.942 135 T HA 0.721 5.072 4.350 0.001 0.000 0.289 135 T C 0.468 175.080 174.700 -0.147 0.000 1.044 135 T CA -0.285 61.767 62.100 -0.079 0.000 1.023 135 T CB 1.579 70.433 68.868 -0.023 0.000 1.123 135 T HN 0.702 nan 8.240 nan 0.000 0.512 136 A N -0.020 122.718 122.820 -0.136 0.000 2.307 136 A HA 0.284 4.605 4.320 0.001 0.000 0.218 136 A C 0.764 178.417 177.584 0.115 0.000 1.228 136 A CA -0.274 51.663 52.037 -0.167 0.000 0.857 136 A CB -0.739 18.148 19.000 -0.189 0.000 0.897 136 A HN 0.894 nan 8.150 nan 0.000 0.495 137 E N 0.678 120.952 120.200 0.123 0.000 2.292 137 E HA 0.189 4.539 4.350 0.001 0.000 0.265 137 E C -1.055 175.695 176.600 0.250 0.000 1.093 137 E CA -0.297 56.193 56.400 0.150 0.000 0.922 137 E CB 0.198 29.956 29.700 0.096 0.000 1.001 137 E HN 0.285 nan 8.360 nan 0.000 0.444 138 L N 5.182 126.535 121.223 0.218 0.000 2.257 138 L HA 0.301 4.642 4.340 0.001 0.000 0.290 138 L C -0.724 176.287 176.870 0.236 0.000 1.044 138 L CA 0.177 55.089 54.840 0.120 0.000 0.810 138 L CB 0.976 43.048 42.059 0.022 0.000 1.193 138 L HN 0.549 nan 8.230 nan 0.000 0.425 139 S N 2.658 118.465 115.700 0.179 0.000 2.651 139 S HA 0.598 5.068 4.470 0.001 0.000 0.279 139 S C -0.847 173.536 174.600 -0.362 0.000 1.148 139 S CA -0.920 57.316 58.200 0.059 0.000 0.837 139 S CB 1.460 64.646 63.200 -0.024 0.000 1.138 139 S HN 0.649 nan 8.310 nan 0.000 0.478 140 E N 0.969 120.652 120.200 -0.862 0.000 2.197 140 E HA 0.586 4.936 4.350 0.001 0.000 0.281 140 E C -0.386 175.826 176.600 -0.647 0.000 0.995 140 E CA -0.919 54.828 56.400 -1.088 0.000 0.808 140 E CB 0.751 29.552 29.700 -1.497 0.000 1.093 140 E HN 0.683 nan 8.360 nan 0.000 0.394 141 I N 0.334 120.535 120.570 -0.615 0.000 2.982 141 I HA 0.563 4.733 4.170 0.001 0.000 0.312 141 I C -0.911 175.069 176.117 -0.228 0.000 1.041 141 I CA -1.231 59.759 61.300 -0.518 0.000 1.053 141 I CB 1.179 38.599 38.000 -0.967 0.000 1.248 141 I HN 0.550 nan 8.210 nan 0.000 0.471 142 W N 3.848 124.990 121.300 -0.263 0.000 2.335 142 W HA 0.388 5.048 4.660 0.001 0.000 0.307 142 W C 0.621 177.187 176.519 0.078 0.000 1.117 142 W CA -0.865 56.420 57.345 -0.100 0.000 1.228 142 W CB 1.307 30.739 29.460 -0.046 0.000 1.240 142 W HN 0.574 nan 8.180 nan 0.000 0.468 143 L N 5.597 126.762 121.223 -0.097 0.000 2.129 143 L HA -0.209 4.131 4.340 0.001 0.000 0.212 143 L C 2.391 179.049 176.870 -0.353 0.000 1.087 143 L CA 1.988 56.703 54.840 -0.209 0.000 0.757 143 L CB -0.690 41.036 42.059 -0.555 0.000 0.896 143 L HN 0.630 nan 8.230 nan 0.000 0.434 144 K N -0.891 119.030 120.400 -0.799 0.000 2.280 144 K HA -0.151 4.170 4.320 0.001 0.000 0.202 144 K C 0.928 177.373 176.600 -0.258 0.000 1.047 144 K CA 1.301 57.172 56.287 -0.693 0.000 0.942 144 K CB -0.043 31.576 32.500 -1.468 0.000 0.739 144 K HN 0.432 nan 8.250 nan 0.000 0.457 145 D N 0.201 120.585 120.400 -0.028 0.000 2.328 145 D HA -0.064 4.577 4.640 0.001 0.000 0.226 145 D C 0.065 176.413 176.300 0.080 0.000 1.066 145 D CA 0.025 54.136 54.000 0.186 0.000 0.861 145 D CB -0.122 40.913 40.800 0.391 0.000 0.912 145 D HN 0.114 nan 8.370 nan 0.000 0.521 146 F N 1.289 121.033 119.950 -0.343 0.000 2.607 146 F HA -0.030 4.497 4.527 0.001 0.000 0.374 146 F C 1.056 176.636 175.800 -0.366 0.000 1.104 146 F CA 0.582 58.046 58.000 -0.894 0.000 1.296 146 F CB 0.549 39.217 39.000 -0.553 0.000 1.085 146 F HN -0.206 nan 8.300 nan 0.000 0.584 147 I N 3.203 122.986 120.570 -1.311 0.000 3.739 147 I HA 0.411 4.581 4.170 0.001 0.000 0.272 147 I C 0.200 175.693 176.117 -1.040 0.000 1.167 147 I CA 0.249 61.077 61.300 -0.788 0.000 1.386 147 I CB 0.370 38.128 38.000 -0.403 0.000 1.490 147 I HN 0.675 nan 8.210 nan 0.000 0.452 148 A N 0.204 122.257 122.820 -1.278 0.000 2.597 148 A HA 0.589 4.909 4.320 0.001 0.000 0.292 148 A C -1.476 175.903 177.584 -0.342 0.000 1.057 148 A CA -0.375 51.267 52.037 -0.658 0.000 0.674 148 A CB 1.048 19.884 19.000 -0.274 0.000 1.278 148 A HN -0.177 nan 8.150 nan 0.000 0.416 149 V N 1.908 121.854 119.914 0.053 0.000 2.432 149 V HA 0.565 4.685 4.120 0.001 0.000 0.271 149 V C 1.135 177.295 176.094 0.111 0.000 1.046 149 V CA 0.672 63.061 62.300 0.147 0.000 0.945 149 V CB 0.741 32.730 31.823 0.277 0.000 0.992 149 V HN 1.285 nan 8.190 nan 0.000 0.471 150 G N 3.804 112.684 108.800 0.134 0.000 2.583 150 G HA2 0.605 4.565 3.960 0.001 0.000 0.280 150 G HA3 0.605 4.565 3.960 0.001 0.000 0.280 150 G C -0.802 174.218 174.900 0.201 0.000 1.376 150 G CA -0.416 44.798 45.100 0.191 0.000 1.043 150 G HN 0.647 nan 8.290 nan 0.000 0.538 151 Q N -1.061 118.877 119.800 0.231 0.000 2.309 151 Q HA 0.431 4.772 4.340 0.001 0.000 0.273 151 Q C -1.541 174.612 176.000 0.255 0.000 1.040 151 Q CA -0.790 55.141 55.803 0.214 0.000 0.834 151 Q CB 1.952 30.786 28.738 0.161 0.000 1.345 151 Q HN 0.316 nan 8.270 nan 0.000 0.414 152 I N 4.469 125.177 120.570 0.230 0.000 2.353 152 I HA 0.372 4.542 4.170 0.001 0.000 0.293 152 I C -0.242 176.080 176.117 0.341 0.000 0.992 152 I CA -0.417 60.992 61.300 0.180 0.000 1.268 152 I CB 0.839 38.818 38.000 -0.036 0.000 1.387 152 I HN 0.667 nan 8.210 nan 0.000 0.478 153 L N 7.327 128.768 121.223 0.364 0.000 2.334 153 L HA 0.495 4.836 4.340 0.001 0.000 0.273 153 L C -2.329 174.842 176.870 0.502 0.000 1.013 153 L CA -1.862 53.256 54.840 0.464 0.000 0.816 153 L CB 2.053 44.365 42.059 0.421 0.000 1.278 153 L HN 0.279 nan 8.230 nan 0.000 0.431 154 P HA 0.030 nan 4.420 nan 0.000 0.271 154 P C 0.354 177.800 177.300 0.244 0.000 1.216 154 P CA -0.118 63.189 63.100 0.345 0.000 0.771 154 P CB 0.700 32.426 31.700 0.043 0.000 0.864 155 E N 1.380 121.687 120.200 0.179 0.000 2.233 155 E HA -0.233 4.118 4.350 0.001 0.000 0.199 155 E C 1.258 177.954 176.600 0.160 0.000 1.004 155 E CA 1.569 58.049 56.400 0.133 0.000 0.819 155 E CB -0.002 29.727 29.700 0.049 0.000 0.738 155 E HN 0.400 nan 8.360 nan 0.000 0.478 156 S N 0.542 116.312 115.700 0.117 0.000 2.348 156 S HA -0.183 4.288 4.470 0.001 0.000 0.221 156 S C 1.822 176.472 174.600 0.083 0.000 1.033 156 S CA 1.106 59.354 58.200 0.079 0.000 1.010 156 S CB -0.207 63.016 63.200 0.038 0.000 0.891 156 S HN 0.313 nan 8.310 nan 0.000 0.442 157 Q N 0.075 119.931 119.800 0.093 0.000 2.123 157 Q HA -0.033 4.308 4.340 0.001 0.000 0.199 157 Q C 1.816 177.855 176.000 0.065 0.000 0.966 157 Q CA 0.611 56.450 55.803 0.060 0.000 0.845 157 Q CB -0.551 28.219 28.738 0.054 0.000 0.907 157 Q HN 0.706 nan 8.270 nan 0.000 0.439 158 W N 2.361 123.659 121.300 -0.004 0.000 2.341 158 W HA -0.151 4.509 4.660 0.001 0.000 0.283 158 W C 0.142 176.645 176.519 -0.027 0.000 1.215 158 W CA 1.129 58.463 57.345 -0.017 0.000 1.211 158 W CB 0.152 29.604 29.460 -0.014 0.000 1.131 158 W HN 0.180 nan 8.180 nan 0.000 0.552 159 N N 0.845 119.592 118.700 0.079 0.000 2.321 159 N HA -0.006 4.734 4.740 0.001 0.000 0.242 159 N C -0.879 174.610 175.510 -0.035 0.000 1.141 159 N CA 0.274 53.334 53.050 0.018 0.000 0.864 159 N CB 0.000 38.537 38.487 0.083 0.000 1.100 159 N HN -0.003 nan 8.380 nan 0.000 0.510 160 D N -0.292 120.064 120.400 -0.073 0.000 2.193 160 D HA 0.262 4.902 4.640 0.001 0.000 0.244 160 D C 0.537 176.776 176.300 -0.102 0.000 1.064 160 D CA -0.205 53.754 54.000 -0.068 0.000 0.845 160 D CB 1.646 42.414 40.800 -0.053 0.000 1.148 160 D HN -0.119 nan 8.370 nan 0.000 0.464 161 S N 1.008 116.661 115.700 -0.078 0.000 2.446 161 S HA -0.121 4.350 4.470 0.001 0.000 0.225 161 S C 1.791 176.344 174.600 -0.078 0.000 1.016 161 S CA 0.648 58.797 58.200 -0.084 0.000 0.943 161 S CB 0.040 63.203 63.200 -0.062 0.000 0.786 161 S HN 0.642 nan 8.310 nan 0.000 0.508 162 S N 0.963 116.624 115.700 -0.064 0.000 2.595 162 S HA 0.158 4.628 4.470 0.001 0.000 0.235 162 S C 0.361 174.922 174.600 -0.065 0.000 0.974 162 S CA 0.141 58.308 58.200 -0.056 0.000 0.942 162 S CB -0.590 62.584 63.200 -0.042 0.000 0.766 162 S HN 0.410 nan 8.310 nan 0.000 0.536 163 I N 2.065 122.582 120.570 -0.089 0.000 2.468 163 I HA 0.294 4.465 4.170 0.001 0.000 0.284 163 I C -1.403 174.624 176.117 -0.151 0.000 1.038 163 I CA -0.743 60.494 61.300 -0.105 0.000 1.083 163 I CB 1.732 39.673 38.000 -0.098 0.000 1.223 163 I HN -0.067 nan 8.210 nan 0.000 0.443 164 D N 7.232 127.552 120.400 -0.134 0.000 2.352 164 D HA 0.170 4.811 4.640 0.001 0.000 0.245 164 D C -0.078 176.104 176.300 -0.198 0.000 1.224 164 D CA -0.279 53.626 54.000 -0.159 0.000 0.879 164 D CB 0.813 41.543 40.800 -0.116 0.000 1.057 164 D HN 0.237 nan 8.370 nan 0.000 0.491 165 K N 1.564 121.783 120.400 -0.300 0.000 2.270 165 K HA 0.398 4.718 4.320 0.001 0.000 0.276 165 K C 0.269 176.706 176.600 -0.271 0.000 1.023 165 K CA -0.146 55.919 56.287 -0.371 0.000 0.955 165 K CB 1.110 33.166 32.500 -0.740 0.000 0.975 165 K HN 0.343 nan 8.250 nan 0.000 0.471 166 I N 1.698 122.134 120.570 -0.222 0.000 2.362 166 I HA 0.113 4.283 4.170 0.001 0.000 0.289 166 I C 0.268 176.273 176.117 -0.187 0.000 0.994 166 I CA -0.799 60.398 61.300 -0.172 0.000 1.158 166 I CB 1.558 39.478 38.000 -0.133 0.000 1.315 166 I HN 0.613 nan 8.210 nan 0.000 0.451 167 E N 6.425 126.543 120.200 -0.137 0.000 2.480 167 E HA -0.090 4.260 4.350 0.001 0.000 0.258 167 E C -0.467 176.065 176.600 -0.114 0.000 0.984 167 E CA 0.450 56.792 56.400 -0.097 0.000 0.930 167 E CB 0.279 29.956 29.700 -0.039 0.000 0.936 167 E HN 0.594 nan 8.360 nan 0.000 0.466 168 D N 3.023 123.330 120.400 -0.155 0.000 3.099 168 D HA -0.180 4.460 4.640 0.001 0.000 0.213 168 D C 0.554 176.672 176.300 -0.304 0.000 1.121 168 D CA 1.054 54.983 54.000 -0.118 0.000 0.951 168 D CB -0.693 40.103 40.800 -0.005 0.000 1.102 168 D HN 0.604 nan 8.370 nan 0.000 0.423 169 R N -0.783 119.388 120.500 -0.548 0.000 2.702 169 R HA 0.091 4.431 4.340 0.001 0.000 0.223 169 R C -0.493 175.530 176.300 -0.462 0.000 0.953 169 R CA -0.106 55.790 56.100 -0.341 0.000 1.068 169 R CB 1.051 31.256 30.300 -0.158 0.000 1.600 169 R HN -0.067 nan 8.270 nan 0.000 0.602 170 D N 0.142 120.177 120.400 -0.607 0.000 2.217 170 D HA 0.337 4.977 4.640 0.001 0.000 0.243 170 D C -0.870 175.158 176.300 -0.453 0.000 1.054 170 D CA 0.151 53.980 54.000 -0.286 0.000 0.838 170 D CB 1.520 42.266 40.800 -0.091 0.000 1.162 170 D HN -0.141 nan 8.370 nan 0.000 0.472 171 F N 0.617 120.689 119.950 0.204 0.000 2.599 171 F HA 0.411 4.938 4.527 0.001 0.000 0.311 171 F C -0.332 175.318 175.800 -0.250 0.000 1.076 171 F CA -1.266 56.691 58.000 -0.071 0.000 0.937 171 F CB 1.566 40.439 39.000 -0.212 0.000 1.282 171 F HN 0.067 nan 8.300 nan 0.000 0.460 172 L N 2.339 123.287 121.223 -0.458 0.000 2.317 172 L HA 0.886 5.227 4.340 0.001 0.000 0.281 172 L C -1.379 175.266 176.870 -0.374 0.000 1.024 172 L CA -0.507 54.026 54.840 -0.510 0.000 0.810 172 L CB 1.609 43.070 42.059 -0.996 0.000 1.240 172 L HN 0.416 nan 8.230 nan 0.000 0.427 173 V N 6.245 126.002 119.914 -0.262 0.000 2.524 173 V HA 0.518 4.638 4.120 0.001 0.000 0.297 173 V C 0.266 176.243 176.094 -0.196 0.000 1.035 173 V CA -0.381 61.781 62.300 -0.230 0.000 0.867 173 V CB 1.384 33.110 31.823 -0.162 0.000 1.004 173 V HN 0.888 nan 8.190 nan 0.000 0.426 174 R N 2.307 122.673 120.500 -0.224 0.000 2.435 174 R HA 0.365 4.705 4.340 0.001 0.000 0.221 174 R C -0.687 175.303 176.300 -0.517 0.000 0.885 174 R CA 0.248 56.099 56.100 -0.415 0.000 1.018 174 R CB 0.866 30.785 30.300 -0.636 0.000 1.259 174 R HN 0.641 nan 8.270 nan 0.000 0.597 175 Y N -0.587 119.791 120.300 0.129 0.000 2.609 175 Y HA 0.740 5.291 4.550 0.001 0.000 0.342 175 Y C -0.317 175.742 175.900 0.265 0.000 1.058 175 Y CA -1.569 56.683 58.100 0.253 0.000 1.055 175 Y CB 1.630 40.369 38.460 0.465 0.000 1.292 175 Y HN -0.129 nan 8.280 nan 0.000 0.476 176 A N 0.491 123.544 122.820 0.389 0.000 2.386 176 A HA 0.951 5.271 4.320 0.001 0.000 0.308 176 A C -0.735 176.961 177.584 0.187 0.000 1.128 176 A CA -0.385 51.783 52.037 0.219 0.000 0.789 176 A CB 0.877 19.909 19.000 0.054 0.000 1.325 176 A HN 1.254 nan 8.150 nan 0.000 0.437 177 C N -0.969 118.364 119.300 0.055 0.000 3.295 177 C HA 0.773 5.233 4.460 0.001 0.000 0.341 177 C C -0.814 174.106 174.990 -0.117 0.000 1.418 177 C CA -0.931 58.019 59.018 -0.115 0.000 1.240 177 C CB 0.732 28.274 27.740 -0.330 0.000 1.562 177 C HN 0.858 nan 8.230 nan 0.000 0.457 178 E N 1.748 121.848 120.200 -0.166 0.000 2.349 178 E HA 0.279 4.630 4.350 0.001 0.000 0.262 178 E C -1.662 174.871 176.600 -0.112 0.000 1.088 178 E CA -1.690 54.636 56.400 -0.122 0.000 0.899 178 E CB 0.519 30.143 29.700 -0.126 0.000 1.044 178 E HN 0.570 nan 8.360 nan 0.000 0.420 179 P HA -0.129 nan 4.420 nan 0.000 0.226 179 P C 0.953 178.207 177.300 -0.076 0.000 1.146 179 P CA 1.267 64.334 63.100 -0.055 0.000 0.773 179 P CB -0.037 31.647 31.700 -0.026 0.000 0.772 180 T N -3.919 110.575 114.554 -0.100 0.000 3.113 180 T HA 0.358 4.709 4.350 0.001 0.000 0.256 180 T C 1.194 175.801 174.700 -0.155 0.000 1.131 180 T CA 0.410 62.445 62.100 -0.108 0.000 1.074 180 T CB -0.824 67.984 68.868 -0.100 0.000 0.944 180 T HN 0.170 nan 8.240 nan 0.000 0.516 181 A N 1.049 123.739 122.820 -0.217 0.000 2.745 181 A HA -0.235 4.086 4.320 0.001 0.000 0.296 181 A C 1.047 178.382 177.584 -0.414 0.000 1.500 181 A CA 1.278 53.101 52.037 -0.357 0.000 0.766 181 A CB -2.491 16.386 19.000 -0.205 0.000 1.030 181 A HN 0.707 nan 8.150 nan 0.000 0.489 182 E N -0.690 119.286 120.200 -0.373 0.000 2.276 182 E HA 0.107 4.457 4.350 0.001 0.000 0.193 182 E C 0.627 177.023 176.600 -0.340 0.000 0.983 182 E CA 0.897 57.127 56.400 -0.283 0.000 0.861 182 E CB 0.238 29.826 29.700 -0.187 0.000 0.817 182 E HN 0.726 nan 8.360 nan 0.000 0.485 183 K N 0.224 120.329 120.400 -0.493 0.000 2.498 183 K HA 0.396 4.716 4.320 0.001 0.000 0.254 183 K C -1.411 174.822 176.600 -0.613 0.000 0.933 183 K CA -0.591 55.452 56.287 -0.408 0.000 0.806 183 K CB 1.824 34.189 32.500 -0.225 0.000 1.301 183 K HN -0.168 nan 8.250 nan 0.000 0.432 184 F N 1.044 120.927 119.950 -0.111 0.000 2.458 184 F HA 0.405 4.932 4.527 0.001 0.000 0.336 184 F C -0.113 175.732 175.800 0.076 0.000 1.114 184 F CA -1.021 56.976 58.000 -0.004 0.000 0.987 184 F CB 1.725 40.693 39.000 -0.053 0.000 1.130 184 F HN -0.006 nan 8.300 nan 0.000 0.458 185 V N 4.321 124.434 119.914 0.330 0.000 2.384 185 V HA 0.376 4.497 4.120 0.001 0.000 0.287 185 V C -2.346 173.978 176.094 0.383 0.000 1.020 185 V CA -2.328 60.131 62.300 0.266 0.000 0.850 185 V CB 1.574 33.458 31.823 0.101 0.000 0.987 185 V HN 0.494 nan 8.190 nan 0.000 0.436 186 P HA 0.287 nan 4.420 nan 0.000 0.267 186 P C -0.457 176.875 177.300 0.054 0.000 1.205 186 P CA 0.354 63.548 63.100 0.156 0.000 0.765 186 P CB 0.381 32.163 31.700 0.137 0.000 0.828 187 I N -1.133 119.425 120.570 -0.020 0.000 3.174 187 I HA 0.658 4.829 4.170 0.001 0.000 0.313 187 I C -1.017 175.094 176.117 -0.010 0.000 1.155 187 I CA -1.160 60.138 61.300 -0.003 0.000 0.977 187 I CB 2.676 40.677 38.000 0.002 0.000 1.248 187 I HN 0.009 nan 8.210 nan 0.000 0.453 188 D N 2.662 123.083 120.400 0.035 0.000 2.472 188 D HA 0.251 4.892 4.640 0.001 0.000 0.234 188 D C 0.453 176.787 176.300 0.056 0.000 1.088 188 D CA -0.454 53.591 54.000 0.075 0.000 0.882 188 D CB 1.425 42.296 40.800 0.118 0.000 1.037 188 D HN 0.653 nan 8.370 nan 0.000 0.520 189 I N 3.684 124.224 120.570 -0.050 0.000 2.264 189 I HA -0.158 4.012 4.170 0.001 0.000 0.248 189 I C 1.385 177.378 176.117 -0.208 0.000 1.111 189 I CA 1.476 62.672 61.300 -0.175 0.000 1.382 189 I CB -0.311 37.486 38.000 -0.338 0.000 1.060 189 I HN 0.311 nan 8.210 nan 0.000 0.418 190 F N 0.180 120.180 119.950 0.084 0.000 2.293 190 F HA -0.175 4.352 4.527 0.001 0.000 0.300 190 F C 2.608 178.457 175.800 0.083 0.000 1.086 190 F CA 1.548 59.599 58.000 0.086 0.000 1.375 190 F CB -0.762 38.281 39.000 0.071 0.000 1.045 190 F HN 0.207 nan 8.300 nan 0.000 0.516 191 Q N 0.863 120.795 119.800 0.219 0.000 2.079 191 Q HA -0.158 4.183 4.340 0.001 0.000 0.200 191 Q C 2.239 178.319 176.000 0.133 0.000 0.974 191 Q CA 1.493 57.392 55.803 0.159 0.000 0.840 191 Q CB -0.169 28.666 28.738 0.161 0.000 0.898 191 Q HN 0.460 nan 8.270 nan 0.000 0.430 192 I N 0.518 121.182 120.570 0.157 0.000 2.226 192 I HA -0.299 3.871 4.170 0.001 0.000 0.245 192 I C 2.161 178.353 176.117 0.126 0.000 1.100 192 I CA 0.970 62.373 61.300 0.172 0.000 1.374 192 I CB -0.180 37.887 38.000 0.112 0.000 1.057 192 I HN 0.294 nan 8.210 nan 0.000 0.413 193 I N 0.421 121.057 120.570 0.111 0.000 2.226 193 I HA -0.300 3.870 4.170 0.001 0.000 0.245 193 I C 2.703 178.899 176.117 0.133 0.000 1.100 193 I CA 1.452 62.833 61.300 0.135 0.000 1.374 193 I CB -0.367 37.719 38.000 0.143 0.000 1.057 193 I HN 0.173 nan 8.210 nan 0.000 0.413 194 R N 0.120 120.691 120.500 0.118 0.000 2.081 194 R HA -0.122 4.219 4.340 0.001 0.000 0.235 194 R C 2.420 178.742 176.300 0.038 0.000 1.131 194 R CA 0.961 57.111 56.100 0.084 0.000 0.960 194 R CB -0.268 30.077 30.300 0.076 0.000 0.856 194 R HN 0.205 nan 8.270 nan 0.000 0.436 195 R N 0.434 120.928 120.500 -0.010 0.000 2.091 195 R HA -0.078 4.263 4.340 0.001 0.000 0.238 195 R C 2.251 178.569 176.300 0.031 0.000 1.136 195 R CA 0.987 57.039 56.100 -0.080 0.000 0.959 195 R CB -1.145 28.994 30.300 -0.268 0.000 0.856 195 R HN 0.130 nan 8.270 nan 0.000 0.437 196 V N 1.363 121.344 119.914 0.112 0.000 2.295 196 V HA -0.220 3.900 4.120 0.001 0.000 0.246 196 V C 2.155 178.311 176.094 0.103 0.000 1.049 196 V CA 1.752 64.160 62.300 0.180 0.000 1.024 196 V CB -0.359 31.626 31.823 0.271 0.000 0.648 196 V HN 0.316 nan 8.190 nan 0.000 0.447 197 K N -0.389 120.065 120.400 0.091 0.000 2.148 197 K HA -0.155 4.165 4.320 0.001 0.000 0.204 197 K C 2.065 178.688 176.600 0.038 0.000 1.050 197 K CA 1.484 57.810 56.287 0.065 0.000 0.942 197 K CB -0.054 32.501 32.500 0.092 0.000 0.724 197 K HN 0.577 nan 8.250 nan 0.000 0.446 198 E N -0.058 120.162 120.200 0.033 0.000 2.127 198 E HA 0.071 4.422 4.350 0.001 0.000 0.191 198 E C 0.511 177.113 176.600 0.003 0.000 0.964 198 E CA 0.150 56.559 56.400 0.015 0.000 0.832 198 E CB 0.280 29.984 29.700 0.007 0.000 0.790 198 E HN 0.143 nan 8.360 nan 0.000 0.465 199 M N 1.207 120.811 119.600 0.005 0.000 2.202 199 M HA 0.102 4.583 4.480 0.001 0.000 0.316 199 M C 0.405 176.712 176.300 0.011 0.000 1.138 199 M CA -0.100 55.205 55.300 0.008 0.000 1.151 199 M CB 0.640 33.248 32.600 0.014 0.000 1.422 199 M HN -0.119 nan 8.290 nan 0.000 0.471 200 E N 1.361 121.567 120.200 0.010 0.000 2.398 200 E HA 0.057 4.407 4.350 0.001 0.000 0.263 200 E C -1.769 174.842 176.600 0.018 0.000 1.046 200 E CA -1.244 55.153 56.400 -0.005 0.000 0.908 200 E CB 0.386 30.084 29.700 -0.004 0.000 0.963 200 E HN 0.363 nan 8.360 nan 0.000 0.431 201 P HA -0.253 nan 4.420 nan 0.000 0.218 201 P C 1.087 178.506 177.300 0.197 0.000 1.165 201 P CA 1.740 64.813 63.100 -0.045 0.000 0.922 201 P CB 0.221 31.821 31.700 -0.167 0.000 0.794 202 K N -0.625 119.830 120.400 0.092 0.000 2.063 202 K HA -0.177 4.143 4.320 0.001 0.000 0.208 202 K C 2.053 178.717 176.600 0.107 0.000 1.048 202 K CA 1.391 57.730 56.287 0.086 0.000 0.928 202 K CB -0.807 31.710 32.500 0.028 0.000 0.713 202 K HN 0.330 nan 8.250 nan 0.000 0.442 203 Q N 0.351 120.209 119.800 0.098 0.000 2.119 203 Q HA -0.082 4.259 4.340 0.001 0.000 0.201 203 Q C 2.236 178.326 176.000 0.149 0.000 0.972 203 Q CA 1.709 57.570 55.803 0.096 0.000 0.847 203 Q CB -0.381 28.393 28.738 0.059 0.000 0.903 203 Q HN 0.437 nan 8.270 nan 0.000 0.433 204 S N 0.901 116.724 115.700 0.204 0.000 2.371 204 S HA -0.154 4.317 4.470 0.001 0.000 0.224 204 S C 1.690 176.444 174.600 0.258 0.000 1.029 204 S CA 1.311 59.668 58.200 0.262 0.000 0.978 204 S CB -0.309 63.094 63.200 0.338 0.000 0.833 204 S HN 0.278 nan 8.310 nan 0.000 0.466 205 D N 1.842 122.395 120.400 0.254 0.000 2.144 205 D HA -0.185 4.456 4.640 0.001 0.000 0.199 205 D C 1.950 178.284 176.300 0.057 0.000 0.984 205 D CA 1.579 55.655 54.000 0.126 0.000 0.834 205 D CB -0.357 40.483 40.800 0.066 0.000 0.955 205 D HN 0.708 nan 8.370 nan 0.000 0.465 206 E N -1.797 118.454 120.200 0.085 0.000 2.208 206 E HA -0.197 4.153 4.350 0.001 0.000 0.193 206 E C 1.779 178.411 176.600 0.053 0.000 0.988 206 E CA 0.376 56.806 56.400 0.050 0.000 0.828 206 E CB -0.286 29.449 29.700 0.058 0.000 0.763 206 E HN 0.441 nan 8.360 nan 0.000 0.478 207 Y N 0.947 121.233 120.300 -0.023 0.000 2.163 207 Y HA -0.147 4.403 4.550 0.001 0.000 0.288 207 Y C 1.939 177.789 175.900 -0.084 0.000 1.136 207 Y CA 1.587 59.667 58.100 -0.035 0.000 1.147 207 Y CB -0.211 38.242 38.460 -0.010 0.000 0.987 207 Y HN 0.094 nan 8.280 nan 0.000 0.509 208 L N -0.037 121.100 121.223 -0.144 0.000 2.093 208 L HA -0.198 4.142 4.340 0.001 0.000 0.208 208 L C 2.347 179.035 176.870 -0.303 0.000 1.085 208 L CA 1.468 56.110 54.840 -0.330 0.000 0.755 208 L CB -0.367 41.360 42.059 -0.554 0.000 0.904 208 L HN 0.189 nan 8.230 nan 0.000 0.435 209 K N 0.011 120.282 120.400 -0.216 0.000 2.063 209 K HA -0.228 4.092 4.320 0.001 0.000 0.208 209 K C 2.084 178.596 176.600 -0.146 0.000 1.048 209 K CA 1.946 58.140 56.287 -0.155 0.000 0.928 209 K CB -0.146 32.301 32.500 -0.088 0.000 0.713 209 K HN 0.461 nan 8.250 nan 0.000 0.442 210 R N 0.432 120.839 120.500 -0.155 0.000 2.189 210 R HA -0.031 4.309 4.340 0.001 0.000 0.218 210 R C 1.816 178.013 176.300 -0.171 0.000 1.074 210 R CA 0.773 56.789 56.100 -0.141 0.000 0.991 210 R CB -0.409 29.818 30.300 -0.120 0.000 0.883 210 R HN -0.090 nan 8.270 nan 0.000 0.457 211 V N 1.384 121.152 119.914 -0.243 0.000 2.251 211 V HA -0.190 3.930 4.120 0.001 0.000 0.233 211 V C 2.193 178.202 176.094 -0.141 0.000 1.041 211 V CA 2.002 64.169 62.300 -0.222 0.000 1.000 211 V CB -0.587 31.057 31.823 -0.299 0.000 0.643 211 V HN 0.382 nan 8.190 nan 0.000 0.460 212 S N -0.389 115.225 115.700 -0.143 0.000 2.400 212 S HA -0.145 4.326 4.470 0.001 0.000 0.234 212 S C 0.793 175.335 174.600 -0.097 0.000 1.049 212 S CA 1.206 59.345 58.200 -0.102 0.000 1.039 212 S CB -0.358 62.768 63.200 -0.122 0.000 0.856 212 S HN 0.309 nan 8.310 nan 0.000 0.465 213 V N 0.000 119.851 119.914 -0.105 0.000 2.409 213 V HA 0.000 4.120 4.120 0.001 0.000 0.244 213 V CA 0.000 62.246 62.300 -0.090 0.000 1.235 213 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556