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 3pcr_1_A DATA FIRST_RESID 47 DATA SEQUENCE EXSCAEKLFK VLSFGLWNPT YSRSERQSFQ ELLTVLEPVY PLPNELGRVS DATA SEQUENCE ARFSDGSSLR ISVTNSELVE AEIRTANNEK ITVLLESNEQ NRLLQSLPID DATA SEQUENCE RHXPYIQVHR ALSEXDLTDT TSXRNLLGFT SKLSTTLIPH NAQTDPLSGP DATA SEQUENCE TPFSSIFXDT CRGLGNAKLS LNGVDIPANA QKLLRDALGL KDTHSSPTRN DATA SEQUENCE VIDHGISRHD AEQIARESSG SDKQKAEVVE FLCHPEAATA ICSAFYQSFN DATA SEQUENCE VPALTLTHER ISKASEYNAE RSLDTPNACI NISISQSSDG NIYVTSHTGV DATA SEQUENCE LIXAPEDRPN EXGXLTNRTS YEVPQGVKCI IDEXVSALQP RYAASETYL 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 47 E HA 0.000 nan 4.350 nan 0.000 0.291 47 E C 0.000 176.591 176.600 -0.015 0.000 1.382 47 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 47 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 50 C N 1.597 120.716 119.300 -0.302 0.000 2.391 50 C HA -0.087 4.378 4.460 0.008 0.000 0.276 50 C C 3.189 177.668 174.990 -0.852 0.000 1.217 50 C CA 1.847 60.503 59.018 -0.604 0.000 1.766 50 C CB -1.998 25.235 27.740 -0.845 0.000 2.046 50 C HN 1.075 nan 8.230 nan 0.000 0.475 51 A N 0.059 122.432 122.820 -0.746 0.000 1.940 51 A HA -0.251 4.073 4.320 0.008 0.000 0.219 51 A C 2.099 179.606 177.584 -0.128 0.000 1.176 51 A CA 2.088 53.921 52.037 -0.340 0.000 0.631 51 A CB -0.621 18.392 19.000 0.021 0.000 0.814 51 A HN 0.764 nan 8.150 nan 0.000 0.446 52 E N -0.199 119.933 120.200 -0.114 0.000 2.046 52 E HA -0.196 4.159 4.350 0.008 0.000 0.190 52 E C 2.055 178.643 176.600 -0.020 0.000 0.982 52 E CA 1.311 57.696 56.400 -0.024 0.000 0.800 52 E CB -0.174 29.511 29.700 -0.025 0.000 0.756 52 E HN 0.580 nan 8.360 nan 0.000 0.449 53 K N 0.204 120.544 120.400 -0.100 0.000 2.020 53 K HA -0.221 4.104 4.320 0.008 0.000 0.212 53 K C 2.259 178.756 176.600 -0.172 0.000 1.050 53 K CA 1.561 57.776 56.287 -0.119 0.000 0.929 53 K CB -0.268 32.164 32.500 -0.114 0.000 0.714 53 K HN 0.181 nan 8.250 nan 0.000 0.443 54 L N 0.499 121.621 121.223 -0.170 0.000 2.012 54 L HA -0.145 4.200 4.340 0.008 0.000 0.210 54 L C 2.088 178.921 176.870 -0.062 0.000 1.073 54 L CA 1.678 56.439 54.840 -0.131 0.000 0.748 54 L CB -0.689 41.367 42.059 -0.004 0.000 0.891 54 L HN 0.254 nan 8.230 nan 0.000 0.431 55 F N 0.084 119.971 119.950 -0.104 0.000 2.186 55 F HA -0.161 4.370 4.527 0.006 0.000 0.299 55 F C 2.312 178.073 175.800 -0.065 0.000 1.090 55 F CA 1.571 59.534 58.000 -0.062 0.000 1.307 55 F CB -0.232 38.748 39.000 -0.032 0.000 1.019 55 F HN 0.020 nan 8.300 nan 0.000 0.489 56 K N -0.032 120.325 120.400 -0.071 0.000 2.002 56 K HA -0.140 4.185 4.320 0.008 0.000 0.209 56 K C 2.061 178.554 176.600 -0.178 0.000 1.048 56 K CA 1.778 57.987 56.287 -0.131 0.000 0.930 56 K CB -0.804 31.666 32.500 -0.051 0.000 0.714 56 K HN 0.175 nan 8.250 nan 0.000 0.438 57 V N 2.433 122.182 119.914 -0.275 0.000 2.252 57 V HA -0.283 3.842 4.120 0.008 0.000 0.249 57 V C 2.420 178.349 176.094 -0.276 0.000 1.056 57 V CA 1.787 63.851 62.300 -0.394 0.000 1.022 57 V CB -0.609 30.645 31.823 -0.948 0.000 0.641 57 V HN 0.282 nan 8.190 nan 0.000 0.445 58 L N -0.169 120.875 121.223 -0.297 0.000 2.081 58 L HA -0.226 4.119 4.340 0.008 0.000 0.212 58 L C 2.602 179.320 176.870 -0.252 0.000 1.080 58 L CA 1.868 56.557 54.840 -0.252 0.000 0.754 58 L CB -0.684 41.247 42.059 -0.213 0.000 0.893 58 L HN 0.302 nan 8.230 nan 0.000 0.433 59 S N -0.793 114.687 115.700 -0.367 0.000 2.371 59 S HA -0.118 4.357 4.470 0.008 0.000 0.224 59 S C 1.744 176.305 174.600 -0.065 0.000 1.029 59 S CA 0.878 58.889 58.200 -0.316 0.000 0.978 59 S CB -0.262 62.658 63.200 -0.467 0.000 0.833 59 S HN 0.366 nan 8.310 nan 0.000 0.466 60 F N 2.033 121.903 119.950 -0.134 0.000 2.146 60 F HA 0.242 4.774 4.527 0.008 0.000 0.298 60 F C 0.982 176.802 175.800 0.033 0.000 1.096 60 F CA 1.249 59.232 58.000 -0.029 0.000 1.275 60 F CB -0.347 38.667 39.000 0.022 0.000 1.008 60 F HN 0.227 nan 8.300 nan 0.000 0.480 61 G N 0.427 109.176 108.800 -0.086 0.000 2.400 61 G HA2 0.093 4.058 3.960 0.008 0.000 0.199 61 G HA3 0.093 4.058 3.960 0.008 0.000 0.199 61 G C -0.382 174.554 174.900 0.059 0.000 1.383 61 G CA -0.204 44.838 45.100 -0.097 0.000 1.117 61 G HN 0.441 nan 8.290 nan 0.000 0.621 62 L N 1.465 122.663 121.223 -0.042 0.000 2.551 62 L HA 0.346 4.691 4.340 0.008 0.000 0.228 62 L C 1.415 178.101 176.870 -0.307 0.000 1.153 62 L CA 1.234 55.897 54.840 -0.294 0.000 0.851 62 L CB -0.435 41.276 42.059 -0.579 0.000 0.959 62 L HN 0.713 nan 8.230 nan 0.000 0.451 63 W N -1.500 119.899 121.300 0.165 0.000 2.893 63 W HA 0.225 4.892 4.660 0.011 0.000 0.253 63 W C 0.458 177.086 176.519 0.182 0.000 1.171 63 W CA -0.622 56.830 57.345 0.179 0.000 1.480 63 W CB -0.345 29.187 29.460 0.120 0.000 0.963 63 W HN 0.033 nan 8.180 nan 0.000 0.637 64 N N 2.945 121.813 118.700 0.280 0.000 2.090 64 N HA -0.105 4.640 4.740 0.008 0.000 0.287 64 N C -2.508 173.037 175.510 0.058 0.000 1.383 64 N CA 0.461 53.545 53.050 0.057 0.000 0.899 64 N CB -0.330 37.968 38.487 -0.315 0.000 1.251 64 N HN -0.171 nan 8.380 nan 0.000 0.492 65 P HA 0.033 nan 4.420 nan 0.000 0.240 65 P C 0.146 177.418 177.300 -0.045 0.000 1.594 65 P CA 0.540 63.674 63.100 0.057 0.000 1.184 65 P CB 0.157 31.896 31.700 0.065 0.000 1.915 66 T N -1.403 113.025 114.554 -0.211 0.000 3.051 66 T HA 0.091 4.446 4.350 0.008 0.000 0.254 66 T C 0.325 174.903 174.700 -0.204 0.000 0.916 66 T CA 0.033 61.990 62.100 -0.238 0.000 0.894 66 T CB -0.217 68.482 68.868 -0.283 0.000 1.251 66 T HN 0.031 nan 8.240 nan 0.000 0.517 67 Y N 2.935 123.296 120.300 0.102 0.000 2.457 67 Y HA 0.215 4.771 4.550 0.009 0.000 0.341 67 Y C 1.559 177.440 175.900 -0.031 0.000 1.240 67 Y CA -0.686 57.439 58.100 0.040 0.000 1.437 67 Y CB 0.204 38.696 38.460 0.052 0.000 1.328 67 Y HN 0.040 nan 8.280 nan 0.000 0.588 68 S N 2.205 117.950 115.700 0.076 0.000 2.767 68 S HA 0.166 4.641 4.470 0.008 0.000 0.253 68 S C 1.327 175.908 174.600 -0.033 0.000 1.082 68 S CA -0.023 58.181 58.200 0.005 0.000 1.148 68 S CB -0.625 62.568 63.200 -0.013 0.000 0.808 68 S HN 0.889 nan 8.310 nan 0.000 0.466 69 R N 0.504 120.984 120.500 -0.034 0.000 1.732 69 R HA -0.358 3.987 4.340 0.008 0.000 0.091 69 R C 1.531 177.756 176.300 -0.126 0.000 0.933 69 R CA 2.176 58.235 56.100 -0.068 0.000 1.938 69 R CB -2.240 28.035 30.300 -0.042 0.000 0.530 69 R HN 0.599 nan 8.270 nan 0.000 0.704 70 S N -0.156 115.475 115.700 -0.114 0.000 2.400 70 S HA -0.159 4.315 4.470 0.008 0.000 0.232 70 S C 1.521 175.970 174.600 -0.251 0.000 1.025 70 S CA 1.746 59.862 58.200 -0.139 0.000 0.993 70 S CB -0.181 62.961 63.200 -0.097 0.000 0.808 70 S HN 0.664 nan 8.310 nan 0.000 0.478 71 E N 0.566 120.575 120.200 -0.317 0.000 2.033 71 E HA -0.043 4.312 4.350 0.008 0.000 0.189 71 E C 2.590 178.505 176.600 -1.142 0.000 0.979 71 E CA 0.829 56.813 56.400 -0.693 0.000 0.802 71 E CB -0.149 29.306 29.700 -0.409 0.000 0.763 71 E HN 0.537 nan 8.360 nan 0.000 0.449 72 R N 0.973 121.115 120.500 -0.596 0.000 2.083 72 R HA -0.206 4.139 4.340 0.008 0.000 0.237 72 R C 2.505 178.619 176.300 -0.309 0.000 1.137 72 R CA 1.619 57.479 56.100 -0.400 0.000 0.951 72 R CB -0.393 29.808 30.300 -0.165 0.000 0.851 72 R HN 0.212 nan 8.270 nan 0.000 0.434 73 Q N 0.772 120.423 119.800 -0.249 0.000 2.135 73 Q HA -0.169 4.176 4.340 0.008 0.000 0.204 73 Q C 1.952 177.866 176.000 -0.144 0.000 0.981 73 Q CA 2.150 57.857 55.803 -0.160 0.000 0.856 73 Q CB 0.025 28.689 28.738 -0.123 0.000 0.902 73 Q HN 0.401 nan 8.270 nan 0.000 0.425 74 S N -1.031 114.533 115.700 -0.227 0.000 2.522 74 S HA -0.020 4.455 4.470 0.008 0.000 0.227 74 S C 1.380 175.999 174.600 0.031 0.000 0.986 74 S CA 0.125 58.248 58.200 -0.128 0.000 0.929 74 S CB -0.169 62.933 63.200 -0.163 0.000 0.769 74 S HN 0.298 nan 8.310 nan 0.000 0.529 75 F N 1.993 121.868 119.950 -0.125 0.000 2.179 75 F HA 0.265 4.795 4.527 0.006 0.000 0.292 75 F C 2.768 178.507 175.800 -0.102 0.000 1.089 75 F CA 0.128 58.038 58.000 -0.151 0.000 1.295 75 F CB -1.393 37.441 39.000 -0.276 0.000 1.041 75 F HN 0.242 nan 8.300 nan 0.000 0.487 76 Q N 0.212 120.056 119.800 0.073 0.000 2.152 76 Q HA -0.277 4.067 4.340 0.008 0.000 0.206 76 Q C 2.144 178.182 176.000 0.064 0.000 0.985 76 Q CA 2.064 57.889 55.803 0.036 0.000 0.863 76 Q CB -0.318 28.394 28.738 -0.043 0.000 0.904 76 Q HN 0.521 nan 8.270 nan 0.000 0.422 77 E N 0.667 120.901 120.200 0.057 0.000 2.023 77 E HA -0.227 4.127 4.350 0.008 0.000 0.196 77 E C 1.943 178.613 176.600 0.117 0.000 1.003 77 E CA 1.156 57.597 56.400 0.068 0.000 0.809 77 E CB -0.149 29.582 29.700 0.053 0.000 0.755 77 E HN 0.306 nan 8.360 nan 0.000 0.449 78 L N 0.297 121.616 121.223 0.161 0.000 2.012 78 L HA -0.215 4.129 4.340 0.008 0.000 0.210 78 L C 2.752 179.767 176.870 0.241 0.000 1.073 78 L CA 0.781 55.778 54.840 0.262 0.000 0.748 78 L CB -0.517 41.647 42.059 0.174 0.000 0.891 78 L HN 0.312 nan 8.230 nan 0.000 0.431 79 L N -0.248 121.058 121.223 0.137 0.000 2.189 79 L HA -0.212 4.133 4.340 0.008 0.000 0.214 79 L C 2.411 179.311 176.870 0.050 0.000 1.097 79 L CA 1.927 56.818 54.840 0.085 0.000 0.764 79 L CB -0.780 41.319 42.059 0.067 0.000 0.900 79 L HN 0.212 nan 8.230 nan 0.000 0.436 80 T N -1.348 113.238 114.554 0.052 0.000 2.833 80 T HA -0.127 4.227 4.350 0.008 0.000 0.269 80 T C 1.759 176.439 174.700 -0.033 0.000 1.054 80 T CA 1.560 63.667 62.100 0.011 0.000 1.135 80 T CB -0.344 68.537 68.868 0.021 0.000 0.869 80 T HN 0.402 nan 8.240 nan 0.000 0.466 81 V N -1.038 118.841 119.914 -0.058 0.000 3.406 81 V HA 0.305 4.430 4.120 0.008 0.000 0.263 81 V C 0.942 176.908 176.094 -0.213 0.000 1.172 81 V CA -0.256 61.934 62.300 -0.183 0.000 1.140 81 V CB -0.944 30.666 31.823 -0.355 0.000 0.784 81 V HN 0.219 nan 8.190 nan 0.000 0.467 82 L N 2.293 123.442 121.223 -0.124 0.000 2.490 82 L HA 0.321 4.666 4.340 0.008 0.000 0.274 82 L C 0.069 176.898 176.870 -0.069 0.000 1.201 82 L CA 0.850 55.642 54.840 -0.080 0.000 0.869 82 L CB -0.174 41.879 42.059 -0.011 0.000 1.123 82 L HN 0.435 nan 8.230 nan 0.000 0.484 83 E N 6.209 126.375 120.200 -0.057 0.000 2.304 83 E HA 0.331 4.686 4.350 0.008 0.000 0.277 83 E C -2.633 173.965 176.600 -0.002 0.000 0.898 83 E CA -1.803 54.577 56.400 -0.034 0.000 0.764 83 E CB 1.934 31.604 29.700 -0.051 0.000 1.216 83 E HN 0.383 nan 8.360 nan 0.000 0.419 84 P HA 0.048 nan 4.420 nan 0.000 0.271 84 P C -0.243 177.126 177.300 0.116 0.000 1.216 84 P CA -0.112 63.034 63.100 0.076 0.000 0.771 84 P CB 0.947 32.721 31.700 0.122 0.000 0.864 85 V N 1.350 121.295 119.914 0.052 0.000 3.158 85 V HA 0.466 4.591 4.120 0.008 0.000 0.311 85 V C -0.665 175.214 176.094 -0.358 0.000 1.181 85 V CA -1.478 60.823 62.300 0.001 0.000 1.054 85 V CB 1.313 33.123 31.823 -0.021 0.000 1.085 85 V HN 0.437 nan 8.190 nan 0.000 0.446 86 Y N 4.143 124.063 120.300 -0.634 0.000 2.544 86 Y HA 0.577 5.131 4.550 0.007 0.000 0.330 86 Y C -2.273 173.318 175.900 -0.515 0.000 1.136 86 Y CA -1.316 56.183 58.100 -1.001 0.000 1.417 86 Y CB 0.811 38.936 38.460 -0.559 0.000 1.229 86 Y HN 0.631 nan 8.280 nan 0.000 0.532 87 P HA 0.289 nan 4.420 nan 0.000 0.287 87 P C -1.097 175.644 177.300 -0.932 0.000 1.279 87 P CA -0.571 62.084 63.100 -0.742 0.000 0.867 87 P CB 1.947 33.360 31.700 -0.478 0.000 1.127 88 L N 2.703 123.652 121.223 -0.456 0.000 2.436 88 L HA 0.182 4.527 4.340 0.008 0.000 0.265 88 L C -1.073 175.660 176.870 -0.227 0.000 1.168 88 L CA -1.781 52.884 54.840 -0.291 0.000 0.815 88 L CB 0.195 42.180 42.059 -0.123 0.000 1.109 88 L HN 0.253 nan 8.230 nan 0.000 0.462 89 P HA -0.199 nan 4.420 nan 0.000 0.218 89 P C 0.542 177.809 177.300 -0.055 0.000 1.152 89 P CA 1.343 64.403 63.100 -0.065 0.000 0.857 89 P CB -0.112 31.581 31.700 -0.012 0.000 0.787 90 N N -0.663 118.005 118.700 -0.054 0.000 2.413 90 N HA -0.034 4.711 4.740 0.008 0.000 0.207 90 N C -0.237 175.243 175.510 -0.050 0.000 1.206 90 N CA 0.235 53.260 53.050 -0.043 0.000 0.832 90 N CB -0.647 37.822 38.487 -0.031 0.000 1.037 90 N HN 0.220 nan 8.380 nan 0.000 0.467 91 E N -0.499 119.656 120.200 -0.074 0.000 2.266 91 E HA 0.294 4.649 4.350 0.008 0.000 0.268 91 E C 0.358 176.924 176.600 -0.057 0.000 0.879 91 E CA -0.750 55.606 56.400 -0.072 0.000 0.762 91 E CB 2.137 31.771 29.700 -0.111 0.000 1.199 91 E HN -0.062 nan 8.360 nan 0.000 0.422 92 L N 1.172 122.380 121.223 -0.025 0.000 2.046 92 L HA 0.005 4.350 4.340 0.008 0.000 0.208 92 L C 1.106 177.951 176.870 -0.043 0.000 1.077 92 L CA 1.577 56.413 54.840 -0.008 0.000 0.747 92 L CB -0.181 41.885 42.059 0.012 0.000 0.896 92 L HN 0.688 nan 8.230 nan 0.000 0.432 93 G N -1.681 107.081 108.800 -0.063 0.000 2.349 93 G HA2 0.462 4.427 3.960 0.008 0.000 0.294 93 G HA3 0.462 4.427 3.960 0.008 0.000 0.294 93 G C -1.787 173.057 174.900 -0.092 0.000 1.380 93 G CA -0.746 44.299 45.100 -0.091 0.000 0.811 93 G HN -0.093 nan 8.290 nan 0.000 0.519 94 R N -0.769 119.667 120.500 -0.107 0.000 2.604 94 R HA 0.669 5.014 4.340 0.008 0.000 0.281 94 R C -0.846 175.421 176.300 -0.054 0.000 1.020 94 R CA -0.647 55.400 56.100 -0.088 0.000 0.899 94 R CB 2.287 32.504 30.300 -0.139 0.000 1.205 94 R HN 1.073 nan 8.270 nan 0.000 0.450 95 V N -0.381 119.516 119.914 -0.028 0.000 2.960 95 V HA 0.889 5.014 4.120 0.008 0.000 0.315 95 V C -0.914 175.169 176.094 -0.019 0.000 1.087 95 V CA -0.583 61.709 62.300 -0.013 0.000 0.982 95 V CB 1.947 33.772 31.823 0.004 0.000 1.039 95 V HN 0.720 nan 8.190 nan 0.000 0.437 96 S N 1.701 117.384 115.700 -0.029 0.000 2.536 96 S HA 0.914 5.388 4.470 0.008 0.000 0.271 96 S C -0.790 173.759 174.600 -0.084 0.000 1.134 96 S CA 0.141 58.315 58.200 -0.043 0.000 0.897 96 S CB 1.596 64.769 63.200 -0.044 0.000 1.094 96 S HN 2.408 nan 8.310 nan 0.000 0.473 97 A N 3.718 126.468 122.820 -0.116 0.000 2.486 97 A HA 0.854 5.179 4.320 0.008 0.000 0.300 97 A C -1.113 176.265 177.584 -0.342 0.000 1.048 97 A CA -0.826 51.034 52.037 -0.296 0.000 0.696 97 A CB 1.455 20.210 19.000 -0.409 0.000 1.278 97 A HN 0.790 nan 8.150 nan 0.000 0.405 98 R N 1.427 121.662 120.500 -0.442 0.000 2.451 98 R HA 0.526 4.871 4.340 0.008 0.000 0.307 98 R C -1.581 174.505 176.300 -0.357 0.000 0.965 98 R CA -0.211 55.722 56.100 -0.277 0.000 0.865 98 R CB 1.386 31.610 30.300 -0.128 0.000 1.174 98 R HN 0.602 nan 8.270 nan 0.000 0.455 99 F N 0.118 120.067 119.950 -0.002 0.000 2.380 99 F HA 0.137 4.664 4.527 0.001 0.000 0.321 99 F C 1.849 177.650 175.800 0.002 0.000 1.103 99 F CA -0.396 57.605 58.000 0.001 0.000 1.067 99 F CB 1.357 40.359 39.000 0.004 0.000 1.265 99 F HN 0.479 nan 8.300 nan 0.000 0.517 100 S N -1.225 114.602 115.700 0.211 0.000 2.603 100 S HA -0.102 4.372 4.470 0.008 0.000 0.229 100 S C 0.607 175.265 174.600 0.096 0.000 0.972 100 S CA 0.666 58.933 58.200 0.112 0.000 0.935 100 S CB -0.775 62.476 63.200 0.085 0.000 0.769 100 S HN 0.702 nan 8.310 nan 0.000 0.536 101 D N -0.240 120.233 120.400 0.122 0.000 2.424 101 D HA 0.305 4.949 4.640 0.008 0.000 0.220 101 D C 1.306 177.648 176.300 0.071 0.000 1.150 101 D CA 0.199 54.242 54.000 0.071 0.000 0.831 101 D CB -0.465 40.357 40.800 0.037 0.000 0.981 101 D HN 0.361 nan 8.370 nan 0.000 0.500 102 G N 0.482 109.337 108.800 0.093 0.000 2.189 102 G HA2 -0.327 3.638 3.960 0.008 0.000 0.267 102 G HA3 -0.327 3.638 3.960 0.008 0.000 0.267 102 G C 0.516 175.469 174.900 0.088 0.000 0.975 102 G CA 0.644 45.788 45.100 0.073 0.000 0.644 102 G HN 0.867 nan 8.290 nan 0.000 0.537 103 S N -0.183 115.590 115.700 0.122 0.000 2.593 103 S HA 0.687 5.161 4.470 0.008 0.000 0.269 103 S C 0.196 174.943 174.600 0.245 0.000 1.334 103 S CA 0.667 58.946 58.200 0.132 0.000 1.015 103 S CB 1.865 65.098 63.200 0.056 0.000 0.912 103 S HN 1.922 nan 8.310 nan 0.000 0.541 104 S N 1.268 117.077 115.700 0.180 0.000 2.548 104 S HA 0.678 5.153 4.470 0.008 0.000 0.276 104 S C -1.280 173.398 174.600 0.131 0.000 1.129 104 S CA -0.940 57.351 58.200 0.151 0.000 0.931 104 S CB 1.286 64.518 63.200 0.055 0.000 1.068 104 S HN 0.879 nan 8.310 nan 0.000 0.480 105 L N 2.300 123.605 121.223 0.137 0.000 2.376 105 L HA 0.693 5.038 4.340 0.008 0.000 0.275 105 L C -0.444 176.442 176.870 0.026 0.000 0.987 105 L CA -0.527 54.372 54.840 0.098 0.000 0.828 105 L CB 1.651 43.843 42.059 0.223 0.000 1.249 105 L HN 0.971 nan 8.230 nan 0.000 0.409 106 R N 5.825 126.314 120.500 -0.018 0.000 2.480 106 R HA 0.749 5.094 4.340 0.008 0.000 0.306 106 R C -1.679 174.599 176.300 -0.037 0.000 0.958 106 R CA -0.532 55.552 56.100 -0.027 0.000 0.861 106 R CB 1.091 31.370 30.300 -0.034 0.000 1.171 106 R HN 0.745 nan 8.270 nan 0.000 0.445 107 I N 2.608 123.172 120.570 -0.010 0.000 2.436 107 I HA 0.297 4.472 4.170 0.008 0.000 0.289 107 I C -0.363 175.750 176.117 -0.007 0.000 1.010 107 I CA -0.733 60.570 61.300 0.005 0.000 1.098 107 I CB 2.316 40.357 38.000 0.068 0.000 1.266 107 I HN 0.522 nan 8.210 nan 0.000 0.434 108 S N 4.455 120.147 115.700 -0.012 0.000 2.509 108 S HA 0.669 5.144 4.470 0.008 0.000 0.297 108 S C -0.454 174.142 174.600 -0.007 0.000 1.118 108 S CA -0.589 57.596 58.200 -0.025 0.000 1.074 108 S CB 2.047 65.226 63.200 -0.035 0.000 1.038 108 S HN 0.321 nan 8.310 nan 0.000 0.498 109 V N 3.133 123.037 119.914 -0.016 0.000 2.443 109 V HA 0.419 4.544 4.120 0.008 0.000 0.293 109 V C 0.535 176.620 176.094 -0.015 0.000 1.021 109 V CA -0.913 61.386 62.300 -0.003 0.000 0.848 109 V CB 1.409 33.237 31.823 0.008 0.000 0.998 109 V HN 1.000 nan 8.190 nan 0.000 0.424 110 T N 0.869 115.418 114.554 -0.009 0.000 2.868 110 T HA 0.158 4.513 4.350 0.008 0.000 0.292 110 T C 1.097 175.794 174.700 -0.006 0.000 1.028 110 T CA 0.077 62.167 62.100 -0.015 0.000 1.059 110 T CB 0.446 69.307 68.868 -0.012 0.000 0.991 110 T HN 0.593 nan 8.240 nan 0.000 0.531 111 N N 0.534 119.228 118.700 -0.009 0.000 2.322 111 N HA -0.148 4.597 4.740 0.008 0.000 0.189 111 N C 1.189 176.701 175.510 0.003 0.000 1.012 111 N CA 1.259 54.309 53.050 0.000 0.000 0.880 111 N CB -0.119 38.360 38.487 -0.013 0.000 0.967 111 N HN 0.764 nan 8.380 nan 0.000 0.439 112 S N 0.395 116.094 115.700 -0.001 0.000 2.582 112 S HA 0.138 4.613 4.470 0.008 0.000 0.249 112 S C -0.341 174.264 174.600 0.009 0.000 1.072 112 S CA -0.453 57.747 58.200 0.001 0.000 1.115 112 S CB -0.219 62.979 63.200 -0.004 0.000 0.790 112 S HN 0.168 nan 8.310 nan 0.000 0.459 113 E N 0.247 120.456 120.200 0.015 0.000 2.165 113 E HA -0.223 4.131 4.350 0.008 0.000 0.203 113 E C -0.493 176.119 176.600 0.020 0.000 1.335 113 E CA 0.461 56.873 56.400 0.020 0.000 0.708 113 E CB -1.449 28.264 29.700 0.022 0.000 1.105 113 E HN 0.745 nan 8.360 nan 0.000 0.346 114 L N 0.409 121.643 121.223 0.018 0.000 2.322 114 L HA 0.457 4.802 4.340 0.008 0.000 0.281 114 L C -0.415 176.471 176.870 0.027 0.000 1.014 114 L CA -0.929 53.923 54.840 0.021 0.000 0.815 114 L CB 1.367 43.434 42.059 0.013 0.000 1.247 114 L HN -0.101 nan 8.230 nan 0.000 0.421 115 V N 4.266 124.206 119.914 0.043 0.000 2.435 115 V HA 0.468 4.593 4.120 0.008 0.000 0.290 115 V C -0.407 175.721 176.094 0.056 0.000 1.030 115 V CA -0.564 61.772 62.300 0.061 0.000 0.881 115 V CB 1.583 33.467 31.823 0.101 0.000 0.983 115 V HN 0.770 nan 8.190 nan 0.000 0.445 116 E N 2.617 122.838 120.200 0.035 0.000 2.224 116 E HA 0.741 5.096 4.350 0.008 0.000 0.265 116 E C -0.937 175.643 176.600 -0.034 0.000 0.878 116 E CA -0.554 55.846 56.400 0.000 0.000 0.759 116 E CB 1.920 31.613 29.700 -0.013 0.000 1.164 116 E HN 0.879 nan 8.360 nan 0.000 0.414 117 A N 4.070 126.825 122.820 -0.108 0.000 2.365 117 A HA 0.588 4.913 4.320 0.008 0.000 0.318 117 A C -0.974 176.468 177.584 -0.237 0.000 1.091 117 A CA -0.636 51.252 52.037 -0.248 0.000 0.763 117 A CB 1.549 20.149 19.000 -0.667 0.000 1.248 117 A HN 0.686 nan 8.150 nan 0.000 0.442 118 E N 1.922 122.004 120.200 -0.197 0.000 2.246 118 E HA 0.643 4.998 4.350 0.008 0.000 0.266 118 E C -1.709 174.811 176.600 -0.132 0.000 0.880 118 E CA -0.427 55.885 56.400 -0.147 0.000 0.762 118 E CB 1.250 30.899 29.700 -0.085 0.000 1.180 118 E HN 0.596 nan 8.360 nan 0.000 0.416 119 I N 3.989 124.485 120.570 -0.124 0.000 2.465 119 I HA 0.485 4.660 4.170 0.008 0.000 0.291 119 I C -0.322 175.770 176.117 -0.043 0.000 1.014 119 I CA -0.894 60.358 61.300 -0.080 0.000 1.093 119 I CB 1.937 39.873 38.000 -0.106 0.000 1.267 119 I HN 0.424 nan 8.210 nan 0.000 0.431 120 R N 3.478 123.972 120.500 -0.011 0.000 2.480 120 R HA 0.499 4.844 4.340 0.008 0.000 0.306 120 R C -0.050 176.257 176.300 0.011 0.000 0.958 120 R CA -0.573 55.526 56.100 -0.003 0.000 0.861 120 R CB 2.332 32.633 30.300 0.002 0.000 1.171 120 R HN 0.730 nan 8.270 nan 0.000 0.445 121 T N -1.067 113.488 114.554 0.002 0.000 2.924 121 T HA 0.359 4.714 4.350 0.008 0.000 0.301 121 T C 1.395 176.101 174.700 0.010 0.000 1.120 121 T CA -0.142 61.959 62.100 0.002 0.000 0.940 121 T CB 0.716 69.579 68.868 -0.008 0.000 1.591 121 T HN 0.495 nan 8.240 nan 0.000 0.578 122 A N 1.241 124.064 122.820 0.004 0.000 1.968 122 A HA 0.050 4.375 4.320 0.008 0.000 0.217 122 A C 1.506 179.094 177.584 0.006 0.000 1.169 122 A CA 0.944 52.986 52.037 0.008 0.000 0.638 122 A CB -0.786 18.216 19.000 0.004 0.000 0.812 122 A HN 0.880 nan 8.150 nan 0.000 0.446 123 N N -0.684 118.017 118.700 0.002 0.000 2.761 123 N HA 0.078 4.823 4.740 0.008 0.000 0.317 123 N C -0.274 175.236 175.510 -0.001 0.000 1.546 123 N CA -0.074 52.976 53.050 0.001 0.000 1.015 123 N CB -0.596 37.890 38.487 -0.001 0.000 1.343 123 N HN 0.286 nan 8.380 nan 0.000 0.504 124 N N 0.924 119.624 118.700 0.001 0.000 2.707 124 N HA -0.236 4.508 4.740 0.008 0.000 0.253 124 N C -1.213 174.295 175.510 -0.004 0.000 0.998 124 N CA 0.836 53.886 53.050 -0.001 0.000 0.751 124 N CB -0.679 37.808 38.487 -0.000 0.000 0.920 124 N HN 0.584 nan 8.380 nan 0.000 0.539 125 E N 0.457 120.653 120.200 -0.006 0.000 2.216 125 E HA 0.186 4.540 4.350 0.008 0.000 0.279 125 E C -0.124 176.467 176.600 -0.015 0.000 0.997 125 E CA -0.704 55.690 56.400 -0.010 0.000 0.817 125 E CB 1.371 31.064 29.700 -0.011 0.000 1.096 125 E HN 0.194 nan 8.360 nan 0.000 0.393 126 K N 3.877 124.267 120.400 -0.018 0.000 2.265 126 K HA 0.386 4.711 4.320 0.008 0.000 0.267 126 K C -1.177 175.403 176.600 -0.033 0.000 0.994 126 K CA -0.406 55.866 56.287 -0.025 0.000 0.860 126 K CB 0.563 33.050 32.500 -0.021 0.000 1.099 126 K HN 0.458 nan 8.250 nan 0.000 0.448 127 I N 3.489 124.029 120.570 -0.049 0.000 2.418 127 I HA 0.220 4.395 4.170 0.008 0.000 0.287 127 I C -0.538 175.524 176.117 -0.092 0.000 1.008 127 I CA -0.690 60.572 61.300 -0.063 0.000 1.104 127 I CB 2.271 40.229 38.000 -0.071 0.000 1.264 127 I HN 0.520 nan 8.210 nan 0.000 0.438 128 T N 5.528 120.036 114.554 -0.077 0.000 2.797 128 T HA 0.605 4.960 4.350 0.008 0.000 0.279 128 T C -0.305 174.341 174.700 -0.090 0.000 0.991 128 T CA -0.552 61.495 62.100 -0.088 0.000 0.979 128 T CB 1.948 70.783 68.868 -0.055 0.000 0.943 128 T HN 0.186 nan 8.240 nan 0.000 0.444 129 V N 4.087 123.924 119.914 -0.129 0.000 2.540 129 V HA 0.551 4.676 4.120 0.008 0.000 0.302 129 V C -0.815 175.272 176.094 -0.013 0.000 1.035 129 V CA -0.889 61.367 62.300 -0.073 0.000 0.873 129 V CB 1.711 33.452 31.823 -0.135 0.000 0.992 129 V HN 0.613 nan 8.190 nan 0.000 0.428 130 L N 5.030 126.272 121.223 0.032 0.000 2.334 130 L HA 0.887 5.232 4.340 0.008 0.000 0.273 130 L C -0.626 176.293 176.870 0.081 0.000 1.013 130 L CA -0.245 54.623 54.840 0.047 0.000 0.816 130 L CB 1.717 43.792 42.059 0.027 0.000 1.278 130 L HN 0.649 nan 8.230 nan 0.000 0.431 131 L N 1.354 122.627 121.223 0.083 0.000 2.992 131 L HA 0.418 4.763 4.340 0.008 0.000 0.252 131 L C -1.704 175.208 176.870 0.070 0.000 0.983 131 L CA -0.307 54.587 54.840 0.091 0.000 1.005 131 L CB 1.943 44.092 42.059 0.150 0.000 1.506 131 L HN 0.666 nan 8.230 nan 0.000 0.414 132 E N 1.045 121.277 120.200 0.054 0.000 2.187 132 E HA 0.545 4.900 4.350 0.008 0.000 0.268 132 E C -1.151 175.471 176.600 0.037 0.000 0.896 132 E CA -0.770 55.655 56.400 0.042 0.000 0.766 132 E CB 1.966 31.684 29.700 0.031 0.000 1.142 132 E HN 0.569 nan 8.360 nan 0.000 0.408 133 S N 2.454 118.175 115.700 0.036 0.000 2.549 133 S HA 0.079 4.554 4.470 0.008 0.000 0.283 133 S C 0.086 174.700 174.600 0.023 0.000 1.320 133 S CA -0.246 57.971 58.200 0.027 0.000 1.058 133 S CB 0.170 63.390 63.200 0.033 0.000 0.882 133 S HN 0.612 nan 8.310 nan 0.000 0.498 134 N N 3.846 122.557 118.700 0.018 0.000 3.195 134 N HA 0.332 5.076 4.740 0.008 0.000 0.306 134 N C 0.692 176.210 175.510 0.013 0.000 1.454 134 N CA -0.342 52.717 53.050 0.015 0.000 0.752 134 N CB -0.253 38.242 38.487 0.013 0.000 1.997 134 N HN 0.605 nan 8.380 nan 0.000 0.478 135 E N -0.552 119.653 120.200 0.007 0.000 2.162 135 E HA 0.098 4.453 4.350 0.008 0.000 0.193 135 E C 1.735 178.333 176.600 -0.003 0.000 0.953 135 E CA 0.278 56.680 56.400 0.003 0.000 0.849 135 E CB 0.183 29.883 29.700 0.000 0.000 0.810 135 E HN 0.439 nan 8.360 nan 0.000 0.470 136 Q N 0.813 120.608 119.800 -0.009 0.000 1.965 136 Q HA -0.134 4.211 4.340 0.008 0.000 0.200 136 Q C 1.981 177.963 176.000 -0.031 0.000 0.981 136 Q CA 1.381 57.167 55.803 -0.028 0.000 0.834 136 Q CB -0.135 28.583 28.738 -0.034 0.000 0.900 136 Q HN 0.225 nan 8.270 nan 0.000 0.426 137 N N 1.089 119.774 118.700 -0.025 0.000 2.036 137 N HA -0.191 4.554 4.740 0.008 0.000 0.195 137 N C 0.516 176.050 175.510 0.040 0.000 1.037 137 N CA 0.794 53.833 53.050 -0.018 0.000 0.855 137 N CB -0.556 37.918 38.487 -0.022 0.000 1.033 137 N HN 0.037 nan 8.380 nan 0.000 0.423 138 R N 1.031 121.557 120.500 0.044 0.000 2.747 138 R HA -0.163 4.182 4.340 0.008 0.000 0.236 138 R C 0.875 177.235 176.300 0.100 0.000 0.819 138 R CA -0.046 56.097 56.100 0.072 0.000 0.575 138 R CB -1.523 28.824 30.300 0.079 0.000 1.219 138 R HN 0.397 nan 8.270 nan 0.000 0.518 139 L N 1.266 122.516 121.223 0.045 0.000 2.189 139 L HA -0.140 4.205 4.340 0.008 0.000 0.214 139 L C 1.588 178.488 176.870 0.051 0.000 1.097 139 L CA 1.902 56.755 54.840 0.022 0.000 0.764 139 L CB -0.070 41.979 42.059 -0.015 0.000 0.900 139 L HN 0.655 nan 8.230 nan 0.000 0.436 140 L N -1.331 119.929 121.223 0.061 0.000 2.109 140 L HA -0.169 4.176 4.340 0.008 0.000 0.207 140 L C 2.493 179.415 176.870 0.087 0.000 1.086 140 L CA 1.063 55.940 54.840 0.061 0.000 0.760 140 L CB -0.512 41.577 42.059 0.049 0.000 0.910 140 L HN 0.362 nan 8.230 nan 0.000 0.437 141 Q N -0.570 119.311 119.800 0.134 0.000 2.369 141 Q HA -0.062 4.283 4.340 0.008 0.000 0.206 141 Q C 1.440 177.539 176.000 0.164 0.000 0.963 141 Q CA 0.950 56.880 55.803 0.211 0.000 0.894 141 Q CB 0.201 29.093 28.738 0.256 0.000 0.965 141 Q HN 0.364 nan 8.270 nan 0.000 0.475 142 S N 0.024 115.797 115.700 0.122 0.000 2.583 142 S HA 0.273 4.748 4.470 0.008 0.000 0.239 142 S C -0.087 174.481 174.600 -0.054 0.000 0.966 142 S CA -0.049 58.152 58.200 0.001 0.000 0.973 142 S CB 0.306 63.488 63.200 -0.030 0.000 0.794 142 S HN 0.134 nan 8.310 nan 0.000 0.463 143 L N 2.127 123.339 121.223 -0.018 0.000 2.370 143 L HA 0.473 4.818 4.340 0.008 0.000 0.266 143 L C -2.663 174.201 176.870 -0.010 0.000 1.002 143 L CA -2.631 52.201 54.840 -0.013 0.000 0.818 143 L CB 2.287 44.356 42.059 0.018 0.000 1.325 143 L HN -0.220 nan 8.230 nan 0.000 0.418 144 P HA 0.193 nan 4.420 nan 0.000 0.231 144 P C -0.961 176.363 177.300 0.039 0.000 1.811 144 P CA 0.167 63.280 63.100 0.022 0.000 1.051 144 P CB -0.529 31.191 31.700 0.033 0.000 1.951 145 I N -1.773 118.814 120.570 0.029 0.000 2.828 145 I HA 0.585 4.760 4.170 0.008 0.000 0.302 145 I C -0.891 175.225 176.117 -0.003 0.000 1.101 145 I CA -1.314 59.994 61.300 0.014 0.000 1.031 145 I CB 2.551 40.554 38.000 0.006 0.000 1.231 145 I HN -0.253 nan 8.210 nan 0.000 0.427 146 D N 4.524 124.903 120.400 -0.034 0.000 2.264 146 D HA 0.440 5.085 4.640 0.008 0.000 0.250 146 D C -0.452 175.762 176.300 -0.142 0.000 1.113 146 D CA -0.057 53.889 54.000 -0.089 0.000 0.871 146 D CB 1.489 42.217 40.800 -0.120 0.000 1.167 146 D HN 0.492 nan 8.370 nan 0.000 0.447 147 R N 1.128 121.528 120.500 -0.166 0.000 2.778 147 R HA 0.417 4.762 4.340 0.008 0.000 0.277 147 R C 0.274 176.403 176.300 -0.286 0.000 0.977 147 R CA -0.787 55.210 56.100 -0.171 0.000 0.950 147 R CB 1.938 32.194 30.300 -0.073 0.000 1.165 147 R HN 0.477 nan 8.270 nan 0.000 0.474 151 Y N -1.098 119.196 120.300 -0.010 0.000 2.655 151 Y HA 0.658 5.212 4.550 0.008 0.000 0.336 151 Y C -0.796 175.087 175.900 -0.029 0.000 1.154 151 Y CA -1.945 56.144 58.100 -0.019 0.000 1.055 151 Y CB 0.327 38.772 38.460 -0.025 0.000 1.295 151 Y HN -0.353 nan 8.280 nan 0.000 0.465 152 I N 2.819 123.493 120.570 0.174 0.000 2.517 152 I HA 0.068 4.243 4.170 0.008 0.000 0.285 152 I C 0.360 176.539 176.117 0.103 0.000 1.106 152 I CA 0.026 61.368 61.300 0.069 0.000 1.402 152 I CB 0.277 38.319 38.000 0.071 0.000 1.399 152 I HN 0.782 nan 8.210 nan 0.000 0.535 153 Q N 5.724 125.485 119.800 -0.066 0.000 2.283 153 Q HA 0.076 4.420 4.340 0.008 0.000 0.301 153 Q C -1.087 174.794 176.000 -0.200 0.000 1.063 153 Q CA 0.418 56.138 55.803 -0.139 0.000 0.952 153 Q CB 0.582 29.181 28.738 -0.232 0.000 1.166 153 Q HN 0.457 nan 8.270 nan 0.000 0.381 154 V N 6.396 126.217 119.914 -0.154 0.000 2.347 154 V HA 0.288 4.413 4.120 0.008 0.000 0.280 154 V C -0.108 175.829 176.094 -0.262 0.000 1.021 154 V CA -0.703 61.525 62.300 -0.119 0.000 0.847 154 V CB 0.854 32.689 31.823 0.021 0.000 0.990 154 V HN 0.839 nan 8.190 nan 0.000 0.444 155 H N 4.091 123.186 119.070 0.042 0.000 2.523 155 H HA 0.664 5.226 4.556 0.009 0.000 0.345 155 H C -0.140 175.222 175.328 0.057 0.000 1.261 155 H CA -0.667 55.370 56.048 -0.017 0.000 1.343 155 H CB 1.315 31.122 29.762 0.075 0.000 1.650 155 H HN 0.472 nan 8.280 nan 0.000 0.591 156 R N -0.260 120.357 120.500 0.195 0.000 2.803 156 R HA 0.659 5.004 4.340 0.008 0.000 0.276 156 R C -0.510 176.148 176.300 0.596 0.000 0.978 156 R CA -0.984 55.278 56.100 0.270 0.000 0.939 156 R CB 2.323 32.669 30.300 0.077 0.000 1.179 156 R HN 0.656 nan 8.270 nan 0.000 0.472 157 A N 2.137 125.224 122.820 0.446 0.000 2.246 157 A HA 0.518 4.843 4.320 0.008 0.000 0.291 157 A C 0.197 177.922 177.584 0.234 0.000 1.103 157 A CA -0.606 51.671 52.037 0.400 0.000 0.844 157 A CB 0.398 19.529 19.000 0.219 0.000 1.136 157 A HN 0.576 nan 8.150 nan 0.000 0.500 158 L N 0.031 121.166 121.223 -0.146 0.000 2.505 158 L HA 0.139 4.484 4.340 0.008 0.000 0.226 158 L C 2.200 179.053 176.870 -0.029 0.000 1.211 158 L CA 0.363 55.116 54.840 -0.145 0.000 0.828 158 L CB 0.091 41.909 42.059 -0.403 0.000 1.331 158 L HN 0.978 nan 8.230 nan 0.000 0.513 159 S N -0.529 115.164 115.700 -0.012 0.000 2.392 159 S HA -0.162 4.313 4.470 0.008 0.000 0.225 159 S C 0.724 175.330 174.600 0.009 0.000 1.041 159 S CA 1.376 59.588 58.200 0.019 0.000 1.100 159 S CB -0.087 63.122 63.200 0.016 0.000 1.029 159 S HN 0.620 nan 8.310 nan 0.000 0.424 163 L N 1.149 122.400 121.223 0.048 0.000 3.267 163 L HA 0.102 4.447 4.340 0.008 0.000 0.289 163 L C 1.756 178.657 176.870 0.053 0.000 1.260 163 L CA 0.170 55.038 54.840 0.047 0.000 1.034 163 L CB 0.722 42.806 42.059 0.042 0.000 1.413 163 L HN 0.428 nan 8.230 nan 0.000 0.594 164 T N -1.195 113.390 114.554 0.050 0.000 3.043 164 T HA -0.003 4.351 4.350 0.008 0.000 0.263 164 T C 0.509 175.237 174.700 0.047 0.000 1.094 164 T CA 0.702 62.834 62.100 0.053 0.000 1.127 164 T CB 0.080 68.976 68.868 0.048 0.000 0.905 164 T HN 0.515 nan 8.240 nan 0.000 0.490 165 D N -1.328 119.097 120.400 0.042 0.000 2.610 165 D HA 0.189 4.834 4.640 0.008 0.000 0.271 165 D C 0.465 176.788 176.300 0.039 0.000 1.174 165 D CA -0.423 53.599 54.000 0.038 0.000 0.949 165 D CB 0.994 41.814 40.800 0.032 0.000 1.430 165 D HN -0.110 nan 8.370 nan 0.000 0.467 166 T N -0.151 114.426 114.554 0.038 0.000 2.803 166 T HA -0.116 4.239 4.350 0.008 0.000 0.269 166 T C 1.642 176.365 174.700 0.039 0.000 1.052 166 T CA 2.040 64.163 62.100 0.040 0.000 1.136 166 T CB -0.267 68.625 68.868 0.039 0.000 0.864 166 T HN 0.496 nan 8.240 nan 0.000 0.467 167 T N 1.939 116.514 114.554 0.034 0.000 2.978 167 T HA 0.064 4.419 4.350 0.008 0.000 0.262 167 T C 1.425 176.144 174.700 0.031 0.000 1.063 167 T CA 0.556 62.675 62.100 0.032 0.000 1.140 167 T CB -0.080 68.804 68.868 0.027 0.000 0.886 167 T HN 0.597 nan 8.240 nan 0.000 0.470 171 N N 1.500 120.226 118.700 0.043 0.000 2.354 171 N HA -0.051 4.694 4.740 0.008 0.000 0.179 171 N C 1.692 177.246 175.510 0.074 0.000 1.021 171 N CA 0.796 53.873 53.050 0.046 0.000 0.887 171 N CB 0.305 38.810 38.487 0.030 0.000 0.974 171 N HN 0.021 nan 8.380 nan 0.000 0.437 172 L N 1.242 122.512 121.223 0.078 0.000 2.027 172 L HA -0.037 4.308 4.340 0.008 0.000 0.206 172 L C 2.103 179.047 176.870 0.122 0.000 1.074 172 L CA 1.122 56.035 54.840 0.122 0.000 0.745 172 L CB -0.846 41.270 42.059 0.095 0.000 0.898 172 L HN 0.025 nan 8.230 nan 0.000 0.433 173 L N -0.001 121.262 121.223 0.066 0.000 2.079 173 L HA -0.090 4.255 4.340 0.008 0.000 0.210 173 L C 2.307 179.176 176.870 -0.002 0.000 1.081 173 L CA 2.043 56.900 54.840 0.028 0.000 0.752 173 L CB -1.444 40.629 42.059 0.023 0.000 0.896 173 L HN 0.344 nan 8.230 nan 0.000 0.433 174 G N -1.549 107.271 108.800 0.034 0.000 2.462 174 G HA2 -0.346 3.619 3.960 0.008 0.000 0.220 174 G HA3 -0.346 3.619 3.960 0.008 0.000 0.220 174 G C 1.449 176.393 174.900 0.073 0.000 1.121 174 G CA 0.959 46.075 45.100 0.028 0.000 0.758 174 G HN 0.502 nan 8.290 nan 0.000 0.559 175 F N 1.818 121.737 119.950 -0.052 0.000 2.437 175 F HA 0.076 4.608 4.527 0.007 0.000 0.288 175 F C 2.803 178.569 175.800 -0.057 0.000 1.085 175 F CA 1.632 59.598 58.000 -0.058 0.000 1.430 175 F CB -0.405 38.574 39.000 -0.036 0.000 1.120 175 F HN 0.127 nan 8.300 nan 0.000 0.556 176 T N -1.934 112.535 114.554 -0.142 0.000 2.867 176 T HA -0.132 4.222 4.350 0.008 0.000 0.268 176 T C 2.088 176.668 174.700 -0.201 0.000 1.057 176 T CA 1.222 63.202 62.100 -0.200 0.000 1.136 176 T CB -1.060 67.800 68.868 -0.014 0.000 0.874 176 T HN 0.315 nan 8.240 nan 0.000 0.466 177 S N 0.704 116.259 115.700 -0.241 0.000 2.607 177 S HA 0.131 4.606 4.470 0.008 0.000 0.224 177 S C 1.420 175.814 174.600 -0.342 0.000 0.969 177 S CA -0.201 57.725 58.200 -0.456 0.000 0.927 177 S CB -0.232 62.531 63.200 -0.728 0.000 0.772 177 S HN 0.378 nan 8.310 nan 0.000 0.533 178 K N 0.206 120.454 120.400 -0.253 0.000 2.413 178 K HA 0.439 4.764 4.320 0.008 0.000 0.204 178 K C -0.592 175.880 176.600 -0.213 0.000 1.041 178 K CA -0.160 56.012 56.287 -0.191 0.000 1.082 178 K CB 0.242 32.640 32.500 -0.170 0.000 0.871 178 K HN 0.314 nan 8.250 nan 0.000 0.535 179 L N 0.609 121.685 121.223 -0.245 0.000 2.304 179 L HA 0.325 4.669 4.340 0.008 0.000 0.268 179 L C 0.403 177.248 176.870 -0.042 0.000 1.010 179 L CA -0.509 54.158 54.840 -0.288 0.000 0.813 179 L CB 1.617 43.293 42.059 -0.638 0.000 1.315 179 L HN 0.036 nan 8.230 nan 0.000 0.445 180 S N -0.854 114.900 115.700 0.089 0.000 2.601 180 S HA 0.760 5.235 4.470 0.008 0.000 0.271 180 S C -0.199 174.543 174.600 0.237 0.000 1.305 180 S CA -0.208 58.101 58.200 0.182 0.000 1.022 180 S CB 0.919 64.214 63.200 0.158 0.000 0.940 180 S HN 0.726 nan 8.310 nan 0.000 0.525 181 T N -1.071 113.534 114.554 0.085 0.000 2.887 181 T HA 0.666 5.021 4.350 0.008 0.000 0.292 181 T C -0.655 174.019 174.700 -0.044 0.000 1.087 181 T CA -0.860 61.256 62.100 0.027 0.000 1.009 181 T CB 1.277 70.163 68.868 0.030 0.000 1.203 181 T HN 0.595 nan 8.240 nan 0.000 0.518 182 T N 1.880 116.394 114.554 -0.067 0.000 2.794 182 T HA 0.527 4.882 4.350 0.008 0.000 0.280 182 T C 0.101 174.745 174.700 -0.093 0.000 0.987 182 T CA -0.621 61.415 62.100 -0.107 0.000 0.993 182 T CB 0.645 69.440 68.868 -0.121 0.000 0.939 182 T HN 0.483 nan 8.240 nan 0.000 0.449 183 L N 3.341 124.479 121.223 -0.142 0.000 2.453 183 L HA 0.310 4.655 4.340 0.008 0.000 0.272 183 L C -0.018 176.834 176.870 -0.030 0.000 1.182 183 L CA -0.068 54.709 54.840 -0.105 0.000 0.858 183 L CB 0.208 42.153 42.059 -0.190 0.000 1.120 183 L HN 0.546 nan 8.230 nan 0.000 0.474 184 I N 5.118 125.700 120.570 0.020 0.000 2.297 184 I HA 0.259 4.434 4.170 0.008 0.000 0.291 184 I C -1.946 174.218 176.117 0.078 0.000 1.033 184 I CA -1.852 59.473 61.300 0.043 0.000 1.253 184 I CB 0.826 38.852 38.000 0.044 0.000 1.396 184 I HN 0.370 nan 8.210 nan 0.000 0.476 185 P HA -0.054 nan 4.420 nan 0.000 0.265 185 P C -0.063 177.315 177.300 0.129 0.000 1.193 185 P CA 0.015 63.178 63.100 0.105 0.000 0.765 185 P CB 0.253 32.005 31.700 0.087 0.000 0.823 186 H N 3.854 122.974 119.070 0.084 0.000 3.134 186 H HA -0.070 4.491 4.556 0.008 0.000 0.326 186 H C -0.275 175.090 175.328 0.061 0.000 1.017 186 H CA 1.104 57.209 56.048 0.095 0.000 1.359 186 H CB 0.241 30.050 29.762 0.079 0.000 1.300 186 H HN 0.313 nan 8.280 nan 0.000 0.596 187 N N 2.742 121.123 118.700 -0.533 0.000 2.519 187 N HA 0.171 4.915 4.740 0.008 0.000 0.291 187 N C 0.293 175.578 175.510 -0.375 0.000 1.107 187 N CA 0.163 53.042 53.050 -0.285 0.000 0.904 187 N CB 1.363 39.762 38.487 -0.148 0.000 1.500 187 N HN 0.667 nan 8.380 nan 0.000 0.510 188 A N 3.101 125.837 122.820 -0.141 0.000 1.958 188 A HA -0.233 4.092 4.320 0.008 0.000 0.221 188 A C 1.676 179.214 177.584 -0.077 0.000 1.178 188 A CA 1.820 53.833 52.037 -0.040 0.000 0.642 188 A CB -0.259 18.774 19.000 0.056 0.000 0.816 188 A HN 0.761 nan 8.150 nan 0.000 0.453 189 Q N -1.011 118.740 119.800 -0.082 0.000 2.123 189 Q HA -0.064 4.281 4.340 0.008 0.000 0.199 189 Q C 2.179 178.112 176.000 -0.111 0.000 0.966 189 Q CA 2.060 57.817 55.803 -0.077 0.000 0.845 189 Q CB -0.238 28.464 28.738 -0.061 0.000 0.907 189 Q HN 0.867 nan 8.270 nan 0.000 0.439 190 T N -3.132 111.330 114.554 -0.153 0.000 3.022 190 T HA 0.051 4.406 4.350 0.008 0.000 0.250 190 T C 0.372 174.927 174.700 -0.242 0.000 1.060 190 T CA -0.009 61.978 62.100 -0.187 0.000 1.013 190 T CB 0.030 68.784 68.868 -0.190 0.000 0.982 190 T HN -0.002 nan 8.240 nan 0.000 0.508 191 D N 3.597 123.849 120.400 -0.246 0.000 2.349 191 D HA 0.174 4.819 4.640 0.008 0.000 0.266 191 D C -1.572 174.658 176.300 -0.117 0.000 1.293 191 D CA -2.293 51.587 54.000 -0.201 0.000 0.926 191 D CB 1.408 42.089 40.800 -0.199 0.000 1.090 191 D HN 0.066 nan 8.370 nan 0.000 0.502 192 P HA -0.103 nan 4.420 nan 0.000 0.219 192 P C 1.411 178.671 177.300 -0.068 0.000 1.146 192 P CA 0.771 63.785 63.100 -0.144 0.000 0.808 192 P CB 0.185 31.727 31.700 -0.264 0.000 0.779 193 L N -1.597 119.625 121.223 -0.001 0.000 2.478 193 L HA -0.010 4.335 4.340 0.008 0.000 0.223 193 L C 2.048 178.944 176.870 0.043 0.000 1.140 193 L CA 0.918 55.763 54.840 0.007 0.000 0.842 193 L CB -0.597 41.513 42.059 0.085 0.000 0.953 193 L HN 0.007 nan 8.230 nan 0.000 0.452 194 S N -0.334 115.389 115.700 0.040 0.000 2.425 194 S HA 0.058 4.533 4.470 0.008 0.000 0.225 194 S C 1.304 175.910 174.600 0.009 0.000 1.024 194 S CA 0.457 58.682 58.200 0.043 0.000 0.951 194 S CB -0.038 63.181 63.200 0.032 0.000 0.796 194 S HN 0.519 nan 8.310 nan 0.000 0.498 195 G N 1.847 110.636 108.800 -0.018 0.000 2.683 195 G HA2 0.227 4.192 3.960 0.008 0.000 0.260 195 G HA3 0.227 4.192 3.960 0.008 0.000 0.260 195 G C -1.710 173.183 174.900 -0.012 0.000 1.238 195 G CA -0.647 44.438 45.100 -0.024 0.000 0.934 195 G HN 0.194 nan 8.290 nan 0.000 0.534 196 P HA 0.095 nan 4.420 nan 0.000 0.240 196 P C 1.053 178.349 177.300 -0.006 0.000 1.190 196 P CA 0.938 64.035 63.100 -0.006 0.000 0.781 196 P CB 0.419 32.114 31.700 -0.008 0.000 0.931 197 T N -4.126 110.421 114.554 -0.012 0.000 3.293 197 T HA 0.263 4.617 4.350 0.008 0.000 0.276 197 T C -2.367 172.320 174.700 -0.021 0.000 1.003 197 T CA -1.831 60.262 62.100 -0.011 0.000 0.916 197 T CB -0.864 67.998 68.868 -0.010 0.000 1.134 197 T HN 0.034 nan 8.240 nan 0.000 0.530 198 P HA 0.009 nan 4.420 nan 0.000 0.258 198 P C 0.012 177.209 177.300 -0.173 0.000 1.172 198 P CA 0.403 63.435 63.100 -0.114 0.000 0.762 198 P CB -0.248 31.421 31.700 -0.051 0.000 0.764 199 F N 0.829 120.474 119.950 -0.509 0.000 2.794 199 F HA -0.290 4.242 4.527 0.008 0.000 0.335 199 F C 1.995 177.454 175.800 -0.568 0.000 0.653 199 F CA 1.363 58.744 58.000 -1.032 0.000 1.266 199 F CB -2.876 35.683 39.000 -0.735 0.000 1.666 199 F HN 0.396 nan 8.300 nan 0.000 0.314 200 S N -0.594 115.016 115.700 -0.151 0.000 2.419 200 S HA -0.201 4.273 4.470 0.008 0.000 0.235 200 S C 1.813 176.365 174.600 -0.080 0.000 1.019 200 S CA 1.381 59.537 58.200 -0.074 0.000 0.982 200 S CB -0.483 62.699 63.200 -0.030 0.000 0.789 200 S HN 0.758 nan 8.310 nan 0.000 0.490 201 S N -0.005 115.652 115.700 -0.072 0.000 2.572 201 S HA 0.348 4.822 4.470 0.008 0.000 0.228 201 S C 1.288 175.857 174.600 -0.051 0.000 0.963 201 S CA -0.107 58.078 58.200 -0.025 0.000 0.939 201 S CB -0.587 62.644 63.200 0.053 0.000 0.804 201 S HN 0.531 nan 8.310 nan 0.000 0.480 202 I N 0.747 121.174 120.570 -0.239 0.000 2.118 202 I HA -0.087 4.088 4.170 0.008 0.000 0.241 202 I C 0.396 176.364 176.117 -0.248 0.000 1.070 202 I CA 1.385 62.470 61.300 -0.359 0.000 1.327 202 I CB -0.020 37.527 38.000 -0.756 0.000 1.034 202 I HN 0.221 nan 8.210 nan 0.000 0.405 206 T N 0.688 115.238 114.554 -0.007 0.000 2.668 206 T HA -0.139 4.216 4.350 0.008 0.000 0.262 206 T C 2.044 176.517 174.700 -0.379 0.000 1.045 206 T CA 1.849 63.789 62.100 -0.267 0.000 1.152 206 T CB -0.456 68.426 68.868 0.022 0.000 0.864 206 T HN 0.399 nan 8.240 nan 0.000 0.419 207 C N 2.289 121.526 119.300 -0.106 0.000 2.411 207 C HA -0.046 4.419 4.460 0.008 0.000 0.279 207 C C 2.748 177.672 174.990 -0.109 0.000 1.288 207 C CA 0.811 59.778 59.018 -0.085 0.000 1.764 207 C CB -1.151 26.586 27.740 -0.004 0.000 1.974 207 C HN 0.424 nan 8.230 nan 0.000 0.498 208 R N 0.055 120.507 120.500 -0.081 0.000 2.080 208 R HA 0.043 4.387 4.340 0.008 0.000 0.222 208 R C 2.568 178.823 176.300 -0.074 0.000 1.107 208 R CA 1.469 57.545 56.100 -0.040 0.000 0.980 208 R CB -0.910 29.412 30.300 0.037 0.000 0.879 208 R HN 0.642 nan 8.270 nan 0.000 0.439 209 G N 1.327 110.012 108.800 -0.191 0.000 2.430 209 G HA2 -0.035 3.930 3.960 0.008 0.000 0.216 209 G HA3 -0.035 3.930 3.960 0.008 0.000 0.216 209 G C 0.764 175.548 174.900 -0.194 0.000 1.146 209 G CA -0.125 44.928 45.100 -0.077 0.000 0.793 209 G HN 0.047 nan 8.290 nan 0.000 0.537 210 L N 0.824 121.708 121.223 -0.566 0.000 2.513 210 L HA 0.376 4.721 4.340 0.008 0.000 0.272 210 L C 1.592 178.425 176.870 -0.061 0.000 1.187 210 L CA 1.007 55.697 54.840 -0.250 0.000 0.895 210 L CB 0.859 42.759 42.059 -0.265 0.000 1.147 210 L HN 0.375 nan 8.230 nan 0.000 0.483 211 G N 2.806 111.622 108.800 0.027 0.000 2.232 211 G HA2 -0.271 3.693 3.960 0.008 0.000 0.226 211 G HA3 -0.271 3.693 3.960 0.008 0.000 0.226 211 G C 0.336 175.274 174.900 0.063 0.000 0.996 211 G CA 0.123 45.245 45.100 0.037 0.000 0.626 211 G HN 0.620 nan 8.290 nan 0.000 0.509 212 N N 0.296 119.053 118.700 0.095 0.000 2.622 212 N HA 0.617 5.362 4.740 0.008 0.000 0.293 212 N C -0.210 175.398 175.510 0.164 0.000 1.788 212 N CA 1.012 54.125 53.050 0.105 0.000 0.860 212 N CB 0.582 39.119 38.487 0.083 0.000 1.388 212 N HN 1.092 nan 8.380 nan 0.000 0.496 213 A N 0.173 123.107 122.820 0.189 0.000 2.556 213 A HA 0.683 5.008 4.320 0.008 0.000 0.294 213 A C -0.986 176.677 177.584 0.132 0.000 1.091 213 A CA -0.665 51.496 52.037 0.205 0.000 0.704 213 A CB 1.463 20.677 19.000 0.357 0.000 1.300 213 A HN 0.088 nan 8.150 nan 0.000 0.406 214 K N 0.467 120.920 120.400 0.088 0.000 2.297 214 K HA 0.606 4.931 4.320 0.008 0.000 0.286 214 K C -1.586 175.045 176.600 0.052 0.000 1.053 214 K CA -0.135 56.185 56.287 0.056 0.000 0.940 214 K CB 0.482 32.997 32.500 0.026 0.000 1.019 214 K HN 0.616 nan 8.250 nan 0.000 0.475 215 L N 2.796 124.054 121.223 0.057 0.000 2.438 215 L HA 0.499 4.844 4.340 0.008 0.000 0.270 215 L C -1.315 175.573 176.870 0.031 0.000 0.972 215 L CA 0.120 54.994 54.840 0.056 0.000 0.831 215 L CB 2.254 44.388 42.059 0.125 0.000 1.273 215 L HN 0.605 nan 8.230 nan 0.000 0.405 216 S N 5.089 120.790 115.700 0.002 0.000 2.605 216 S HA 0.744 5.219 4.470 0.008 0.000 0.308 216 S C -1.139 173.427 174.600 -0.058 0.000 1.113 216 S CA -0.505 57.680 58.200 -0.025 0.000 1.049 216 S CB 0.668 63.843 63.200 -0.040 0.000 1.001 216 S HN 0.549 nan 8.310 nan 0.000 0.480 217 L N 4.596 125.781 121.223 -0.064 0.000 2.294 217 L HA 0.499 4.844 4.340 0.008 0.000 0.283 217 L C 0.225 177.006 176.870 -0.149 0.000 1.015 217 L CA -0.770 53.981 54.840 -0.148 0.000 0.831 217 L CB 0.859 42.876 42.059 -0.069 0.000 1.217 217 L HN 0.715 nan 8.230 nan 0.000 0.420 218 N N 2.953 121.534 118.700 -0.199 0.000 2.721 218 N HA -0.230 4.515 4.740 0.008 0.000 0.249 218 N C 0.955 176.408 175.510 -0.094 0.000 1.072 218 N CA 1.394 54.360 53.050 -0.139 0.000 0.710 218 N CB -0.679 37.732 38.487 -0.126 0.000 0.993 218 N HN 1.097 nan 8.380 nan 0.000 0.547 219 G N -3.497 105.248 108.800 -0.091 0.000 2.268 219 G HA2 -0.313 3.652 3.960 0.008 0.000 0.240 219 G HA3 -0.313 3.652 3.960 0.008 0.000 0.240 219 G C 0.071 174.928 174.900 -0.071 0.000 1.010 219 G CA 0.086 45.133 45.100 -0.088 0.000 0.618 219 G HN 0.554 nan 8.290 nan 0.000 0.516 220 V N 1.825 121.707 119.914 -0.054 0.000 2.508 220 V HA 0.417 4.542 4.120 0.008 0.000 0.281 220 V C 0.547 176.630 176.094 -0.018 0.000 1.041 220 V CA 0.123 62.404 62.300 -0.031 0.000 1.016 220 V CB 1.486 33.299 31.823 -0.016 0.000 0.984 220 V HN 0.433 nan 8.190 nan 0.000 0.478 221 D N 4.936 125.330 120.400 -0.011 0.000 2.358 221 D HA 0.149 4.794 4.640 0.008 0.000 0.258 221 D C -0.248 176.063 176.300 0.019 0.000 1.223 221 D CA -0.312 53.689 54.000 0.003 0.000 0.886 221 D CB 0.439 41.241 40.800 0.003 0.000 1.120 221 D HN 0.250 nan 8.370 nan 0.000 0.482 222 I N 6.727 127.318 120.570 0.034 0.000 2.301 222 I HA 0.277 4.451 4.170 0.008 0.000 0.292 222 I C -1.968 174.182 176.117 0.055 0.000 1.046 222 I CA -2.701 58.630 61.300 0.050 0.000 1.282 222 I CB 0.339 38.384 38.000 0.075 0.000 1.409 222 I HN 0.349 nan 8.210 nan 0.000 0.484 223 P HA 0.313 nan 4.420 nan 0.000 0.282 223 P C 0.632 177.962 177.300 0.049 0.000 1.287 223 P CA -0.426 62.700 63.100 0.043 0.000 0.792 223 P CB 0.939 32.657 31.700 0.030 0.000 1.163 224 A N 0.567 123.415 122.820 0.045 0.000 1.892 224 A HA -0.270 4.055 4.320 0.008 0.000 0.218 224 A C 1.967 179.572 177.584 0.035 0.000 1.188 224 A CA 2.431 54.495 52.037 0.045 0.000 0.631 224 A CB -2.016 17.007 19.000 0.039 0.000 0.822 224 A HN 0.662 nan 8.150 nan 0.000 0.447 225 N N -0.203 118.513 118.700 0.027 0.000 2.106 225 N HA -0.025 4.720 4.740 0.008 0.000 0.188 225 N C 2.005 177.527 175.510 0.021 0.000 1.029 225 N CA 1.103 54.166 53.050 0.020 0.000 0.848 225 N CB -0.291 38.205 38.487 0.015 0.000 1.007 225 N HN 0.483 nan 8.380 nan 0.000 0.423 226 A N 1.220 124.055 122.820 0.025 0.000 1.948 226 A HA -0.254 4.070 4.320 0.008 0.000 0.220 226 A C 2.067 179.676 177.584 0.040 0.000 1.177 226 A CA 1.443 53.497 52.037 0.028 0.000 0.636 226 A CB -0.577 18.441 19.000 0.031 0.000 0.815 226 A HN 0.339 nan 8.150 nan 0.000 0.449 227 Q N -0.573 119.258 119.800 0.051 0.000 2.084 227 Q HA -0.187 4.158 4.340 0.008 0.000 0.202 227 Q C 2.013 178.033 176.000 0.034 0.000 0.978 227 Q CA 1.797 57.638 55.803 0.064 0.000 0.844 227 Q CB -0.176 28.611 28.738 0.082 0.000 0.898 227 Q HN 0.705 nan 8.270 nan 0.000 0.426 228 K N 0.064 120.476 120.400 0.021 0.000 2.217 228 K HA -0.096 4.228 4.320 0.008 0.000 0.202 228 K C 1.854 178.458 176.600 0.006 0.000 1.051 228 K CA 0.475 56.766 56.287 0.005 0.000 0.952 228 K CB 0.031 32.533 32.500 0.004 0.000 0.736 228 K HN 0.034 nan 8.250 nan 0.000 0.453 229 L N 0.868 122.099 121.223 0.013 0.000 2.156 229 L HA -0.072 4.272 4.340 0.008 0.000 0.208 229 L C 1.889 178.768 176.870 0.015 0.000 1.095 229 L CA 1.105 55.951 54.840 0.011 0.000 0.770 229 L CB -0.210 41.854 42.059 0.007 0.000 0.914 229 L HN 0.125 nan 8.230 nan 0.000 0.439 230 L N -1.081 120.158 121.223 0.026 0.000 2.209 230 L HA -0.044 4.301 4.340 0.008 0.000 0.207 230 L C 2.588 179.473 176.870 0.026 0.000 1.094 230 L CA 1.297 56.159 54.840 0.036 0.000 0.790 230 L CB -0.590 41.510 42.059 0.068 0.000 0.932 230 L HN 0.200 nan 8.230 nan 0.000 0.447 231 R N -0.341 120.165 120.500 0.010 0.000 2.073 231 R HA -0.166 4.179 4.340 0.008 0.000 0.234 231 R C 1.731 178.024 176.300 -0.012 0.000 1.134 231 R CA 1.998 58.091 56.100 -0.012 0.000 0.952 231 R CB -0.283 29.996 30.300 -0.035 0.000 0.850 231 R HN 0.413 nan 8.270 nan 0.000 0.433 232 D N 0.333 120.729 120.400 -0.007 0.000 2.144 232 D HA -0.115 4.530 4.640 0.008 0.000 0.200 232 D C 1.720 178.019 176.300 -0.003 0.000 0.978 232 D CA 1.387 55.382 54.000 -0.008 0.000 0.833 232 D CB -0.282 40.517 40.800 -0.001 0.000 0.961 232 D HN 0.397 nan 8.370 nan 0.000 0.470 233 A N 0.524 123.348 122.820 0.007 0.000 2.019 233 A HA -0.096 4.228 4.320 0.008 0.000 0.219 233 A C 2.251 179.837 177.584 0.003 0.000 1.164 233 A CA 0.860 52.905 52.037 0.012 0.000 0.644 233 A CB -0.584 18.426 19.000 0.017 0.000 0.805 233 A HN 0.219 nan 8.150 nan 0.000 0.449 234 L N -1.612 119.609 121.223 -0.003 0.000 2.446 234 L HA 0.248 4.593 4.340 0.008 0.000 0.219 234 L C 1.386 178.227 176.870 -0.049 0.000 1.116 234 L CA 0.569 55.400 54.840 -0.016 0.000 0.844 234 L CB -0.173 41.891 42.059 0.007 0.000 0.970 234 L HN 0.529 nan 8.230 nan 0.000 0.457 235 G N 0.722 109.497 108.800 -0.043 0.000 2.452 235 G HA2 -0.218 3.747 3.960 0.008 0.000 0.275 235 G HA3 -0.218 3.747 3.960 0.008 0.000 0.275 235 G C 0.120 174.974 174.900 -0.076 0.000 1.131 235 G CA -0.060 45.005 45.100 -0.059 0.000 1.031 235 G HN 0.262 nan 8.290 nan 0.000 0.511 236 L N -1.419 119.770 121.223 -0.057 0.000 3.515 236 L HA 0.299 4.643 4.340 0.008 0.000 0.322 236 L C 2.234 179.072 176.870 -0.053 0.000 1.225 236 L CA -0.122 54.687 54.840 -0.052 0.000 1.104 236 L CB 0.158 42.202 42.059 -0.024 0.000 1.506 236 L HN 0.228 nan 8.230 nan 0.000 0.624 237 K N 0.690 121.059 120.400 -0.052 0.000 2.283 237 K HA -0.098 4.226 4.320 0.008 0.000 0.202 237 K C 0.737 177.289 176.600 -0.079 0.000 1.048 237 K CA 0.472 56.724 56.287 -0.059 0.000 0.948 237 K CB 0.077 32.551 32.500 -0.043 0.000 0.742 237 K HN 0.299 nan 8.250 nan 0.000 0.458 238 D N 0.772 121.127 120.400 -0.076 0.000 2.515 238 D HA -0.118 4.527 4.640 0.008 0.000 0.230 238 D C 1.033 177.247 176.300 -0.143 0.000 1.181 238 D CA 0.941 54.890 54.000 -0.086 0.000 0.875 238 D CB 1.095 41.852 40.800 -0.070 0.000 1.213 238 D HN 0.254 nan 8.370 nan 0.000 0.478 239 T N 1.702 116.170 114.554 -0.143 0.000 2.428 239 T HA -0.265 4.090 4.350 0.008 0.000 0.248 239 T C 1.071 175.495 174.700 -0.461 0.000 1.284 239 T CA 1.271 63.229 62.100 -0.236 0.000 1.217 239 T CB -0.295 68.514 68.868 -0.099 0.000 0.864 239 T HN 0.638 nan 8.240 nan 0.000 0.402 240 H N 0.464 119.536 119.070 0.004 0.000 2.947 240 H HA 0.601 5.162 4.556 0.008 0.000 0.222 240 H C -0.342 174.988 175.328 0.004 0.000 1.414 240 H CA -0.498 55.562 56.048 0.019 0.000 1.224 240 H CB 0.378 30.160 29.762 0.033 0.000 2.100 240 H HN 0.456 nan 8.280 nan 0.000 0.524 241 S N 0.664 116.391 115.700 0.045 0.000 2.681 241 S HA 0.501 4.976 4.470 0.008 0.000 0.270 241 S C 0.743 175.275 174.600 -0.113 0.000 1.209 241 S CA -0.233 57.953 58.200 -0.023 0.000 0.988 241 S CB 0.992 64.157 63.200 -0.058 0.000 1.006 241 S HN 0.533 nan 8.310 nan 0.000 0.558 242 S N 1.274 116.835 115.700 -0.232 0.000 2.730 242 S HA 0.692 5.167 4.470 0.008 0.000 0.284 242 S C -2.837 171.486 174.600 -0.462 0.000 1.153 242 S CA -1.237 56.616 58.200 -0.578 0.000 0.995 242 S CB 0.515 63.431 63.200 -0.475 0.000 1.058 242 S HN 0.525 nan 8.310 nan 0.000 0.552 243 P HA 0.213 nan 4.420 nan 0.000 0.272 243 P C -0.351 176.836 177.300 -0.188 0.000 1.254 243 P CA -0.249 62.672 63.100 -0.299 0.000 0.795 243 P CB -0.103 31.442 31.700 -0.259 0.000 1.022 244 T N 0.811 115.299 114.554 -0.110 0.000 2.926 244 T HA 0.047 4.402 4.350 0.008 0.000 0.307 244 T C 1.373 176.038 174.700 -0.058 0.000 1.059 244 T CA -0.166 61.894 62.100 -0.066 0.000 1.122 244 T CB 0.136 68.987 68.868 -0.029 0.000 0.972 244 T HN 0.292 nan 8.240 nan 0.000 0.545 245 R N 1.655 122.129 120.500 -0.042 0.000 2.293 245 R HA -0.074 4.271 4.340 0.008 0.000 0.219 245 R C 1.970 178.262 176.300 -0.013 0.000 1.091 245 R CA 0.732 56.809 56.100 -0.038 0.000 1.004 245 R CB -0.185 30.100 30.300 -0.025 0.000 0.865 245 R HN 0.503 nan 8.270 nan 0.000 0.469 246 N N 0.422 119.150 118.700 0.046 0.000 2.132 246 N HA -0.082 4.663 4.740 0.008 0.000 0.187 246 N C 1.917 177.503 175.510 0.126 0.000 1.038 246 N CA 1.128 54.287 53.050 0.182 0.000 0.846 246 N CB -0.220 38.350 38.487 0.138 0.000 1.012 246 N HN -0.029 nan 8.380 nan 0.000 0.429 247 V N 2.799 122.739 119.914 0.042 0.000 2.250 247 V HA -0.203 3.922 4.120 0.008 0.000 0.250 247 V C 1.445 177.530 176.094 -0.014 0.000 1.060 247 V CA 1.160 63.468 62.300 0.013 0.000 1.030 247 V CB -0.298 31.514 31.823 -0.017 0.000 0.643 247 V HN 0.233 nan 8.190 nan 0.000 0.445 248 I N 0.606 121.149 120.570 -0.046 0.000 2.813 248 I HA 0.013 4.188 4.170 0.008 0.000 0.287 248 I C 1.387 177.409 176.117 -0.157 0.000 1.196 248 I CA 1.226 62.482 61.300 -0.074 0.000 1.421 248 I CB 0.125 38.081 38.000 -0.073 0.000 1.365 248 I HN 0.494 nan 8.210 nan 0.000 0.591 249 D N 1.864 122.158 120.400 -0.176 0.000 2.593 249 D HA -0.306 4.338 4.640 0.008 0.000 0.176 249 D C 0.873 176.960 176.300 -0.355 0.000 1.580 249 D CA 2.056 55.864 54.000 -0.320 0.000 1.831 249 D CB -0.813 39.689 40.800 -0.496 0.000 1.384 249 D HN 0.854 nan 8.370 nan 0.000 0.479 250 H N -0.456 118.611 119.070 -0.006 0.000 2.755 250 H HA 0.546 5.107 4.556 0.008 0.000 0.273 250 H C 1.453 176.778 175.328 -0.004 0.000 1.055 250 H CA 0.197 56.245 56.048 0.000 0.000 1.191 250 H CB 1.055 30.814 29.762 -0.005 0.000 1.536 250 H HN 0.484 nan 8.280 nan 0.000 0.529 251 G N 1.609 110.444 108.800 0.058 0.000 2.575 251 G HA2 -0.308 3.656 3.960 0.008 0.000 0.267 251 G HA3 -0.308 3.656 3.960 0.008 0.000 0.267 251 G C -0.031 174.878 174.900 0.016 0.000 1.264 251 G CA -0.096 45.006 45.100 0.003 0.000 0.935 251 G HN 0.129 nan 8.290 nan 0.000 0.568 252 I N 1.075 121.629 120.570 -0.027 0.000 3.079 252 I HA 0.395 4.570 4.170 0.008 0.000 0.295 252 I C 1.605 177.726 176.117 0.006 0.000 1.094 252 I CA 0.350 61.645 61.300 -0.008 0.000 1.295 252 I CB 0.698 38.684 38.000 -0.025 0.000 1.443 252 I HN 0.957 nan 8.210 nan 0.000 0.607 253 S N 2.233 117.945 115.700 0.019 0.000 2.603 253 S HA 0.235 4.710 4.470 0.008 0.000 0.268 253 S C 0.998 175.614 174.600 0.027 0.000 1.317 253 S CA -0.526 57.690 58.200 0.026 0.000 1.012 253 S CB 1.447 64.677 63.200 0.051 0.000 0.926 253 S HN 0.562 nan 8.310 nan 0.000 0.539 254 R N 0.619 121.135 120.500 0.027 0.000 2.096 254 R HA -0.184 4.161 4.340 0.008 0.000 0.240 254 R C 2.233 178.557 176.300 0.040 0.000 1.139 254 R CA 2.261 58.375 56.100 0.023 0.000 0.952 254 R CB -1.200 29.117 30.300 0.027 0.000 0.854 254 R HN 0.933 nan 8.270 nan 0.000 0.436 255 H N 0.403 119.462 119.070 -0.018 0.000 2.280 255 H HA -0.155 4.406 4.556 0.009 0.000 0.294 255 H C 1.139 176.461 175.328 -0.010 0.000 1.064 255 H CA 2.319 58.359 56.048 -0.014 0.000 1.208 255 H CB -0.236 29.517 29.762 -0.015 0.000 1.365 255 H HN 0.245 nan 8.280 nan 0.000 0.511 256 D N 0.786 121.203 120.400 0.028 0.000 2.170 256 D HA -0.195 4.450 4.640 0.008 0.000 0.193 256 D C 2.241 178.498 176.300 -0.072 0.000 1.004 256 D CA 1.391 55.367 54.000 -0.040 0.000 0.860 256 D CB -0.808 40.021 40.800 0.047 0.000 0.931 256 D HN 0.524 nan 8.370 nan 0.000 0.448 257 A N 1.110 123.906 122.820 -0.040 0.000 1.892 257 A HA -0.273 4.052 4.320 0.008 0.000 0.218 257 A C 2.151 179.706 177.584 -0.048 0.000 1.188 257 A CA 2.005 54.021 52.037 -0.035 0.000 0.631 257 A CB -0.680 18.301 19.000 -0.033 0.000 0.822 257 A HN 0.282 nan 8.150 nan 0.000 0.447 258 E N -0.795 119.360 120.200 -0.075 0.000 2.051 258 E HA -0.212 4.142 4.350 0.008 0.000 0.192 258 E C 2.383 178.928 176.600 -0.092 0.000 0.991 258 E CA 1.225 57.580 56.400 -0.075 0.000 0.799 258 E CB -0.181 29.470 29.700 -0.082 0.000 0.748 258 E HN 0.525 nan 8.360 nan 0.000 0.449 259 Q N 0.634 120.339 119.800 -0.158 0.000 2.030 259 Q HA -0.182 4.163 4.340 0.008 0.000 0.204 259 Q C 2.352 178.311 176.000 -0.067 0.000 0.986 259 Q CA 1.280 57.002 55.803 -0.135 0.000 0.843 259 Q CB -0.555 28.068 28.738 -0.192 0.000 0.904 259 Q HN 0.377 nan 8.270 nan 0.000 0.420 260 I N 0.586 121.124 120.570 -0.052 0.000 2.068 260 I HA -0.352 3.822 4.170 0.008 0.000 0.238 260 I C 2.276 178.392 176.117 -0.001 0.000 1.046 260 I CA 1.539 62.831 61.300 -0.013 0.000 1.306 260 I CB -0.474 37.529 38.000 0.006 0.000 1.023 260 I HN 0.153 nan 8.210 nan 0.000 0.399 261 A N 0.141 122.960 122.820 -0.001 0.000 1.972 261 A HA -0.253 4.071 4.320 0.008 0.000 0.219 261 A C 2.397 179.979 177.584 -0.002 0.000 1.169 261 A CA 1.728 53.769 52.037 0.007 0.000 0.635 261 A CB -0.689 18.318 19.000 0.011 0.000 0.810 261 A HN 0.396 nan 8.150 nan 0.000 0.446 262 R N -0.257 120.234 120.500 -0.016 0.000 2.073 262 R HA -0.155 4.190 4.340 0.008 0.000 0.234 262 R C 1.964 178.259 176.300 -0.009 0.000 1.134 262 R CA 1.805 57.896 56.100 -0.016 0.000 0.952 262 R CB -0.225 30.057 30.300 -0.031 0.000 0.850 262 R HN 0.661 nan 8.270 nan 0.000 0.433 263 E N 0.349 120.544 120.200 -0.009 0.000 2.502 263 E HA 0.010 4.364 4.350 0.008 0.000 0.194 263 E C -0.748 175.856 176.600 0.006 0.000 1.062 263 E CA -0.099 56.300 56.400 -0.002 0.000 0.867 263 E CB 0.349 30.047 29.700 -0.003 0.000 0.888 263 E HN 0.222 nan 8.360 nan 0.000 0.510 264 S N -0.289 115.416 115.700 0.008 0.000 2.651 264 S HA 0.269 4.744 4.470 0.008 0.000 0.291 264 S C -0.357 174.249 174.600 0.010 0.000 1.141 264 S CA -0.863 57.345 58.200 0.014 0.000 1.027 264 S CB 1.817 65.029 63.200 0.020 0.000 1.043 264 S HN 0.135 nan 8.310 nan 0.000 0.530 265 S N 0.670 116.376 115.700 0.010 0.000 2.452 265 S HA 0.718 5.193 4.470 0.008 0.000 0.284 265 S C 0.298 174.899 174.600 0.002 0.000 1.171 265 S CA 0.322 58.526 58.200 0.007 0.000 1.064 265 S CB -0.378 62.827 63.200 0.009 0.000 0.967 265 S HN 1.255 nan 8.310 nan 0.000 0.484 266 G N 2.447 111.247 108.800 0.002 0.000 2.350 266 G HA2 0.259 4.224 3.960 0.008 0.000 0.276 266 G HA3 0.259 4.224 3.960 0.008 0.000 0.276 266 G C -0.753 174.147 174.900 0.000 0.000 1.313 266 G CA -0.176 44.922 45.100 -0.003 0.000 0.903 266 G HN 1.070 nan 8.290 nan 0.000 0.490 267 S N -0.685 115.014 115.700 -0.003 0.000 2.646 267 S HA 0.457 4.932 4.470 0.008 0.000 0.276 267 S C 0.976 175.577 174.600 0.001 0.000 1.222 267 S CA 0.487 58.688 58.200 0.001 0.000 1.014 267 S CB 1.102 64.303 63.200 0.001 0.000 0.991 267 S HN 0.443 nan 8.310 nan 0.000 0.533 268 D N 2.353 122.755 120.400 0.003 0.000 2.104 268 D HA -0.140 4.505 4.640 0.008 0.000 0.194 268 D C 1.710 178.012 176.300 0.003 0.000 0.994 268 D CA 1.265 55.267 54.000 0.003 0.000 0.830 268 D CB -0.191 40.612 40.800 0.004 0.000 0.959 268 D HN 0.710 nan 8.370 nan 0.000 0.452 269 K N 0.823 121.225 120.400 0.003 0.000 2.152 269 K HA -0.194 4.131 4.320 0.008 0.000 0.206 269 K C 1.958 178.559 176.600 0.002 0.000 1.048 269 K CA 1.210 57.499 56.287 0.003 0.000 0.933 269 K CB 0.100 32.601 32.500 0.003 0.000 0.721 269 K HN 0.197 nan 8.250 nan 0.000 0.447 270 Q N 0.208 120.007 119.800 -0.002 0.000 2.096 270 Q HA -0.084 4.261 4.340 0.008 0.000 0.197 270 Q C 1.910 177.910 176.000 0.001 0.000 0.964 270 Q CA 1.167 56.966 55.803 -0.006 0.000 0.838 270 Q CB 0.014 28.742 28.738 -0.016 0.000 0.906 270 Q HN 0.240 nan 8.270 nan 0.000 0.444 271 K N 0.947 121.349 120.400 0.003 0.000 2.211 271 K HA -0.139 4.186 4.320 0.008 0.000 0.204 271 K C 1.992 178.599 176.600 0.013 0.000 1.047 271 K CA 1.236 57.528 56.287 0.008 0.000 0.935 271 K CB -0.134 32.369 32.500 0.005 0.000 0.728 271 K HN 0.181 nan 8.250 nan 0.000 0.452 272 A N 1.370 124.196 122.820 0.010 0.000 1.929 272 A HA -0.157 4.167 4.320 0.008 0.000 0.216 272 A C 1.784 179.380 177.584 0.020 0.000 1.176 272 A CA 1.154 53.198 52.037 0.012 0.000 0.628 272 A CB -0.214 18.792 19.000 0.010 0.000 0.816 272 A HN 0.302 nan 8.150 nan 0.000 0.444 273 E N -0.109 120.105 120.200 0.023 0.000 2.077 273 E HA -0.116 4.238 4.350 0.008 0.000 0.193 273 E C 1.929 178.573 176.600 0.074 0.000 0.989 273 E CA 1.189 57.611 56.400 0.037 0.000 0.800 273 E CB -0.403 29.307 29.700 0.018 0.000 0.746 273 E HN 0.356 nan 8.360 nan 0.000 0.452 274 V N 1.509 121.462 119.914 0.065 0.000 2.219 274 V HA -0.299 3.826 4.120 0.008 0.000 0.248 274 V C 2.461 178.628 176.094 0.123 0.000 1.053 274 V CA 1.811 64.182 62.300 0.119 0.000 1.009 274 V CB -0.598 31.270 31.823 0.074 0.000 0.636 274 V HN 0.136 nan 8.190 nan 0.000 0.445 275 V N 0.246 120.190 119.914 0.050 0.000 2.250 275 V HA -0.328 3.796 4.120 0.008 0.000 0.253 275 V C 2.554 178.630 176.094 -0.031 0.000 1.065 275 V CA 2.434 64.738 62.300 0.008 0.000 1.039 275 V CB -0.860 30.961 31.823 -0.003 0.000 0.647 275 V HN 0.621 nan 8.190 nan 0.000 0.446 276 E N -0.494 119.692 120.200 -0.023 0.000 2.152 276 E HA -0.173 4.181 4.350 0.008 0.000 0.192 276 E C 1.987 178.446 176.600 -0.236 0.000 0.983 276 E CA 1.288 57.628 56.400 -0.100 0.000 0.818 276 E CB -0.487 29.192 29.700 -0.035 0.000 0.758 276 E HN 0.700 nan 8.360 nan 0.000 0.467 277 F N 1.956 121.788 119.950 -0.197 0.000 2.102 277 F HA -0.116 4.415 4.527 0.008 0.000 0.298 277 F C 2.084 177.772 175.800 -0.187 0.000 1.105 277 F CA 1.083 58.968 58.000 -0.191 0.000 1.239 277 F CB -0.419 38.547 39.000 -0.056 0.000 0.991 277 F HN -0.119 nan 8.300 nan 0.000 0.474 278 L N -0.067 120.917 121.223 -0.398 0.000 2.129 278 L HA -0.289 4.056 4.340 0.008 0.000 0.212 278 L C 1.905 178.546 176.870 -0.381 0.000 1.087 278 L CA 1.070 55.640 54.840 -0.450 0.000 0.757 278 L CB -1.031 40.949 42.059 -0.133 0.000 0.896 278 L HN 0.261 nan 8.230 nan 0.000 0.434 279 C N -0.622 118.475 119.300 -0.340 0.000 2.379 279 C HA 0.145 4.609 4.460 0.008 0.000 0.346 279 C C 0.792 175.704 174.990 -0.130 0.000 1.305 279 C CA -0.433 58.462 59.018 -0.204 0.000 1.657 279 C CB -2.264 25.395 27.740 -0.135 0.000 1.739 279 C HN 0.337 nan 8.230 nan 0.000 0.594 280 H N -0.379 118.600 119.070 -0.152 0.000 2.797 280 H HA 0.248 4.810 4.556 0.009 0.000 0.372 280 H C -1.934 173.317 175.328 -0.129 0.000 1.168 280 H CA -1.842 54.142 56.048 -0.107 0.000 1.163 280 H CB 1.673 31.378 29.762 -0.094 0.000 1.778 280 H HN -0.206 nan 8.280 nan 0.000 0.551 281 P HA -0.066 nan 4.420 nan 0.000 0.221 281 P C 0.775 178.077 177.300 0.004 0.000 1.155 281 P CA 0.839 63.937 63.100 -0.002 0.000 0.812 281 P CB 0.417 32.103 31.700 -0.023 0.000 0.801 282 E N 0.278 120.497 120.200 0.032 0.000 2.171 282 E HA -0.172 4.182 4.350 0.008 0.000 0.197 282 E C 2.083 178.729 176.600 0.078 0.000 0.997 282 E CA 1.460 57.901 56.400 0.068 0.000 0.810 282 E CB -1.200 28.558 29.700 0.098 0.000 0.738 282 E HN 0.151 nan 8.360 nan 0.000 0.467 283 A N 1.087 123.854 122.820 -0.088 0.000 1.892 283 A HA -0.223 4.101 4.320 0.008 0.000 0.218 283 A C 2.388 179.968 177.584 -0.007 0.000 1.188 283 A CA 2.272 54.114 52.037 -0.324 0.000 0.631 283 A CB -1.024 17.361 19.000 -1.025 0.000 0.822 283 A HN 0.329 nan 8.150 nan 0.000 0.447 284 A N -1.045 121.769 122.820 -0.010 0.000 1.858 284 A HA -0.069 4.256 4.320 0.008 0.000 0.216 284 A C 2.315 179.971 177.584 0.120 0.000 1.190 284 A CA 2.400 54.478 52.037 0.069 0.000 0.617 284 A CB -1.514 17.515 19.000 0.049 0.000 0.827 284 A HN 0.482 nan 8.150 nan 0.000 0.443 285 T N 0.828 115.435 114.554 0.088 0.000 2.620 285 T HA -0.239 4.116 4.350 0.008 0.000 0.267 285 T C 2.155 176.937 174.700 0.137 0.000 1.044 285 T CA 2.349 64.493 62.100 0.074 0.000 1.161 285 T CB -0.720 68.185 68.868 0.062 0.000 0.862 285 T HN 0.655 nan 8.240 nan 0.000 0.438 286 A N 0.834 123.772 122.820 0.197 0.000 1.873 286 A HA 0.019 4.344 4.320 0.008 0.000 0.215 286 A C 2.378 180.117 177.584 0.258 0.000 1.186 286 A CA 1.296 53.482 52.037 0.248 0.000 0.616 286 A CB -0.798 18.363 19.000 0.268 0.000 0.823 286 A HN 0.527 nan 8.150 nan 0.000 0.442 287 I N -0.441 120.298 120.570 0.280 0.000 2.163 287 I HA -0.349 3.826 4.170 0.008 0.000 0.243 287 I C 2.574 178.912 176.117 0.368 0.000 1.085 287 I CA 1.372 62.860 61.300 0.315 0.000 1.347 287 I CB -0.514 37.674 38.000 0.314 0.000 1.044 287 I HN 0.395 nan 8.210 nan 0.000 0.408 288 C N 0.489 119.959 119.300 0.283 0.000 2.436 288 C HA -0.147 4.318 4.460 0.008 0.000 0.277 288 C C 3.294 178.402 174.990 0.197 0.000 1.241 288 C CA 1.332 60.494 59.018 0.239 0.000 1.721 288 C CB -1.230 26.607 27.740 0.161 0.000 2.043 288 C HN 0.646 nan 8.230 nan 0.000 0.472 289 S N 1.999 117.787 115.700 0.146 0.000 2.419 289 S HA -0.104 4.371 4.470 0.008 0.000 0.235 289 S C 1.879 176.803 174.600 0.540 0.000 1.019 289 S CA 1.363 59.721 58.200 0.264 0.000 0.982 289 S CB -0.536 62.830 63.200 0.276 0.000 0.789 289 S HN 0.646 nan 8.310 nan 0.000 0.490 290 A N 0.865 123.946 122.820 0.436 0.000 1.969 290 A HA 0.197 4.522 4.320 0.008 0.000 0.218 290 A C 1.709 179.402 177.584 0.183 0.000 1.169 290 A CA 0.937 53.171 52.037 0.329 0.000 0.635 290 A CB -0.884 18.153 19.000 0.061 0.000 0.810 290 A HN 0.550 nan 8.150 nan 0.000 0.445 291 F N -1.942 118.160 119.950 0.254 0.000 2.780 291 F HA 0.113 4.644 4.527 0.007 0.000 0.299 291 F C 0.737 176.642 175.800 0.174 0.000 1.146 291 F CA -0.259 57.855 58.000 0.191 0.000 1.428 291 F CB -0.287 38.800 39.000 0.144 0.000 1.115 291 F HN 0.267 nan 8.300 nan 0.000 0.583 292 Y N 3.562 123.911 120.300 0.081 0.000 2.852 292 Y HA -0.155 4.400 4.550 0.008 0.000 0.343 292 Y C 1.849 177.608 175.900 -0.236 0.000 1.280 292 Y CA -0.747 57.223 58.100 -0.218 0.000 1.604 292 Y CB 0.013 38.078 38.460 -0.658 0.000 1.216 292 Y HN 0.415 nan 8.280 nan 0.000 0.541 293 Q N 1.781 121.544 119.800 -0.061 0.000 2.297 293 Q HA -0.058 4.287 4.340 0.008 0.000 0.204 293 Q C 1.183 176.956 176.000 -0.379 0.000 0.962 293 Q CA 1.524 57.238 55.803 -0.148 0.000 0.879 293 Q CB -0.107 28.623 28.738 -0.013 0.000 0.947 293 Q HN 0.549 nan 8.270 nan 0.000 0.462 294 S N 0.090 115.257 115.700 -0.889 0.000 2.558 294 S HA 0.099 4.574 4.470 0.008 0.000 0.217 294 S C 0.776 175.027 174.600 -0.582 0.000 0.975 294 S CA -0.294 57.479 58.200 -0.711 0.000 0.912 294 S CB -0.113 62.681 63.200 -0.677 0.000 0.776 294 S HN 0.308 nan 8.310 nan 0.000 0.526 295 F N 3.137 122.704 119.950 -0.638 0.000 2.271 295 F HA -0.109 4.423 4.527 0.007 0.000 0.302 295 F C 1.871 177.482 175.800 -0.315 0.000 1.063 295 F CA 0.465 58.269 58.000 -0.327 0.000 1.362 295 F CB -0.729 38.234 39.000 -0.063 0.000 1.060 295 F HN 0.309 nan 8.300 nan 0.000 0.521 296 N N -0.389 118.261 118.700 -0.084 0.000 2.461 296 N HA -0.027 4.718 4.740 0.008 0.000 0.188 296 N C 2.063 177.482 175.510 -0.151 0.000 1.134 296 N CA 0.313 53.312 53.050 -0.086 0.000 0.878 296 N CB 0.144 38.606 38.487 -0.041 0.000 0.972 296 N HN 0.167 nan 8.380 nan 0.000 0.456 297 V N 2.344 122.119 119.914 -0.231 0.000 2.295 297 V HA -0.144 3.981 4.120 0.008 0.000 0.246 297 V C -0.575 175.399 176.094 -0.200 0.000 1.049 297 V CA 1.859 64.031 62.300 -0.213 0.000 1.024 297 V CB -1.143 30.534 31.823 -0.242 0.000 0.648 297 V HN 0.161 nan 8.190 nan 0.000 0.447 298 P HA -0.176 nan 4.420 nan 0.000 0.215 298 P C 1.647 178.881 177.300 -0.110 0.000 1.157 298 P CA 2.210 65.180 63.100 -0.216 0.000 0.874 298 P CB -0.166 31.350 31.700 -0.308 0.000 0.790 299 A N -0.787 121.975 122.820 -0.096 0.000 1.898 299 A HA -0.124 4.201 4.320 0.008 0.000 0.216 299 A C 2.229 179.809 177.584 -0.006 0.000 1.181 299 A CA 1.288 53.305 52.037 -0.033 0.000 0.620 299 A CB -1.598 17.391 19.000 -0.019 0.000 0.819 299 A HN 0.100 nan 8.150 nan 0.000 0.442 300 L N -0.841 120.372 121.223 -0.016 0.000 2.083 300 L HA -0.144 4.201 4.340 0.008 0.000 0.209 300 L C 2.635 179.562 176.870 0.094 0.000 1.083 300 L CA 1.575 56.431 54.840 0.027 0.000 0.752 300 L CB -0.997 41.057 42.059 -0.007 0.000 0.899 300 L HN 0.294 nan 8.230 nan 0.000 0.433 301 T N 0.332 114.900 114.554 0.023 0.000 2.822 301 T HA -0.172 4.182 4.350 0.008 0.000 0.270 301 T C 1.755 176.570 174.700 0.192 0.000 1.064 301 T CA 1.290 63.419 62.100 0.048 0.000 1.131 301 T CB -0.147 68.695 68.868 -0.043 0.000 0.858 301 T HN 0.230 nan 8.240 nan 0.000 0.483 302 L N 0.424 121.716 121.223 0.115 0.000 2.585 302 L HA 0.156 4.501 4.340 0.008 0.000 0.226 302 L C 1.996 178.879 176.870 0.021 0.000 1.113 302 L CA 0.811 55.693 54.840 0.069 0.000 0.876 302 L CB 0.260 42.338 42.059 0.032 0.000 1.072 302 L HN 0.328 nan 8.230 nan 0.000 0.468 303 T N -6.536 108.037 114.554 0.032 0.000 3.186 303 T HA 0.013 4.368 4.350 0.008 0.000 0.292 303 T C 1.600 176.243 174.700 -0.096 0.000 0.915 303 T CA -0.171 61.902 62.100 -0.045 0.000 0.902 303 T CB -0.320 68.551 68.868 0.005 0.000 1.192 303 T HN 0.280 nan 8.240 nan 0.000 0.563 304 H N 2.848 121.913 119.070 -0.008 0.000 2.460 304 H HA -0.087 4.474 4.556 0.008 0.000 0.297 304 H C 1.735 177.064 175.328 0.001 0.000 1.103 304 H CA 1.705 57.748 56.048 -0.008 0.000 1.292 304 H CB -0.230 29.523 29.762 -0.015 0.000 1.376 304 H HN 0.583 nan 8.280 nan 0.000 0.531 305 E N 2.336 122.354 120.200 -0.302 0.000 2.086 305 E HA -0.098 4.257 4.350 0.008 0.000 0.190 305 E C 2.151 178.711 176.600 -0.066 0.000 0.975 305 E CA 0.346 56.661 56.400 -0.142 0.000 0.813 305 E CB -0.456 29.125 29.700 -0.197 0.000 0.768 305 E HN 0.438 nan 8.360 nan 0.000 0.457 306 R N 0.271 120.722 120.500 -0.081 0.000 2.280 306 R HA 0.148 4.492 4.340 0.008 0.000 0.207 306 R C 2.258 178.555 176.300 -0.005 0.000 1.043 306 R CA 0.477 56.559 56.100 -0.032 0.000 1.006 306 R CB -0.013 30.271 30.300 -0.026 0.000 0.885 306 R HN 0.210 nan 8.270 nan 0.000 0.467 307 I N 0.051 120.621 120.570 0.000 0.000 2.235 307 I HA -0.154 4.021 4.170 0.008 0.000 0.241 307 I C 2.000 178.140 176.117 0.038 0.000 1.085 307 I CA 1.173 62.488 61.300 0.024 0.000 1.378 307 I CB -0.995 37.029 38.000 0.040 0.000 1.076 307 I HN 0.033 nan 8.210 nan 0.000 0.415 308 S N 1.236 116.963 115.700 0.044 0.000 2.365 308 S HA -0.225 4.250 4.470 0.008 0.000 0.225 308 S C 1.946 176.580 174.600 0.056 0.000 1.039 308 S CA 1.542 59.773 58.200 0.052 0.000 1.033 308 S CB -0.259 62.974 63.200 0.055 0.000 0.887 308 S HN 0.393 nan 8.310 nan 0.000 0.447 309 K N 1.319 121.747 120.400 0.048 0.000 2.009 309 K HA -0.094 4.231 4.320 0.008 0.000 0.210 309 K C 2.500 179.164 176.600 0.107 0.000 1.049 309 K CA 1.320 57.649 56.287 0.070 0.000 0.929 309 K CB -0.481 32.043 32.500 0.041 0.000 0.714 309 K HN 0.356 nan 8.250 nan 0.000 0.440 310 A N 1.686 124.543 122.820 0.060 0.000 1.948 310 A HA -0.246 4.078 4.320 0.008 0.000 0.220 310 A C 2.290 179.951 177.584 0.129 0.000 1.177 310 A CA 2.502 54.579 52.037 0.066 0.000 0.636 310 A CB -0.769 18.241 19.000 0.018 0.000 0.815 310 A HN 0.479 nan 8.150 nan 0.000 0.449 311 S N -0.614 115.143 115.700 0.095 0.000 2.357 311 S HA -0.158 4.317 4.470 0.008 0.000 0.221 311 S C 1.846 176.503 174.600 0.094 0.000 1.031 311 S CA 1.438 59.689 58.200 0.086 0.000 0.982 311 S CB -0.454 62.783 63.200 0.061 0.000 0.853 311 S HN 0.478 nan 8.310 nan 0.000 0.458 312 E N 1.032 121.288 120.200 0.093 0.000 2.038 312 E HA -0.179 4.176 4.350 0.008 0.000 0.195 312 E C 1.855 178.514 176.600 0.098 0.000 1.000 312 E CA 1.628 58.076 56.400 0.080 0.000 0.803 312 E CB -0.835 28.908 29.700 0.073 0.000 0.750 312 E HN 0.741 nan 8.360 nan 0.000 0.448 313 Y N 0.502 120.814 120.300 0.020 0.000 2.298 313 Y HA -0.264 4.290 4.550 0.008 0.000 0.287 313 Y C 1.541 177.454 175.900 0.021 0.000 1.164 313 Y CA 1.797 59.909 58.100 0.020 0.000 1.229 313 Y CB -0.036 38.438 38.460 0.025 0.000 0.977 313 Y HN 0.097 nan 8.280 nan 0.000 0.538 314 N N -0.102 118.693 118.700 0.158 0.000 2.368 314 N HA 0.015 4.760 4.740 0.008 0.000 0.176 314 N C 1.800 177.308 175.510 -0.003 0.000 1.021 314 N CA 1.086 54.183 53.050 0.078 0.000 0.888 314 N CB -0.401 38.159 38.487 0.123 0.000 0.995 314 N HN 0.461 nan 8.380 nan 0.000 0.437 315 A N 0.997 123.819 122.820 0.003 0.000 2.014 315 A HA -0.046 4.278 4.320 0.008 0.000 0.218 315 A C 1.910 179.472 177.584 -0.036 0.000 1.163 315 A CA 0.920 52.953 52.037 -0.006 0.000 0.652 315 A CB -0.261 18.744 19.000 0.009 0.000 0.808 315 A HN 0.264 nan 8.150 nan 0.000 0.449 316 E N -0.334 119.822 120.200 -0.074 0.000 2.110 316 E HA -0.193 4.162 4.350 0.008 0.000 0.193 316 E C 2.160 178.697 176.600 -0.106 0.000 0.988 316 E CA 1.110 57.451 56.400 -0.098 0.000 0.804 316 E CB -0.125 29.485 29.700 -0.149 0.000 0.745 316 E HN 0.516 nan 8.360 nan 0.000 0.458 317 R N -0.168 120.253 120.500 -0.131 0.000 2.153 317 R HA 0.033 4.378 4.340 0.008 0.000 0.218 317 R C 0.888 177.160 176.300 -0.046 0.000 1.072 317 R CA 0.772 56.813 56.100 -0.099 0.000 0.990 317 R CB 0.297 30.533 30.300 -0.107 0.000 0.889 317 R HN -0.050 nan 8.270 nan 0.000 0.452 318 S N -1.222 114.460 115.700 -0.031 0.000 2.931 318 S HA -0.120 4.355 4.470 0.008 0.000 0.271 318 S C -0.015 174.585 174.600 0.000 0.000 1.309 318 S CA 0.107 58.300 58.200 -0.012 0.000 1.181 318 S CB -1.420 61.773 63.200 -0.012 0.000 1.435 318 S HN 0.220 nan 8.310 nan 0.000 0.670 319 L N 2.683 123.909 121.223 0.005 0.000 2.426 319 L HA 0.260 4.604 4.340 0.008 0.000 0.271 319 L C 0.444 177.329 176.870 0.026 0.000 1.169 319 L CA 0.235 55.087 54.840 0.020 0.000 0.836 319 L CB 0.307 42.386 42.059 0.034 0.000 1.112 319 L HN 0.293 nan 8.230 nan 0.000 0.465 320 D N 0.675 121.091 120.400 0.028 0.000 2.456 320 D HA 0.148 4.793 4.640 0.008 0.000 0.287 320 D C -0.068 176.253 176.300 0.035 0.000 1.186 320 D CA -0.554 53.464 54.000 0.030 0.000 0.916 320 D CB 0.708 41.522 40.800 0.024 0.000 1.029 320 D HN 0.433 nan 8.370 nan 0.000 0.498 321 T N -0.696 113.883 114.554 0.041 0.000 2.928 321 T HA 0.687 5.041 4.350 0.008 0.000 0.284 321 T C -1.834 172.893 174.700 0.044 0.000 1.008 321 T CA -1.278 60.848 62.100 0.044 0.000 1.057 321 T CB 1.677 70.575 68.868 0.049 0.000 1.018 321 T HN 0.113 nan 8.240 nan 0.000 0.493 322 P HA 0.314 nan 4.420 nan 0.000 0.289 322 P C 0.326 177.655 177.300 0.047 0.000 1.299 322 P CA -0.614 62.514 63.100 0.046 0.000 0.766 322 P CB 0.917 32.646 31.700 0.049 0.000 1.226 323 N N -0.631 118.097 118.700 0.047 0.000 2.119 323 N HA 0.087 4.832 4.740 0.008 0.000 0.190 323 N C 0.656 176.195 175.510 0.049 0.000 1.068 323 N CA 0.250 53.328 53.050 0.046 0.000 0.872 323 N CB -0.485 38.027 38.487 0.043 0.000 1.053 323 N HN 0.474 nan 8.380 nan 0.000 0.447 324 A N 0.167 123.020 122.820 0.056 0.000 2.295 324 A HA 0.542 4.867 4.320 0.008 0.000 0.318 324 A C -0.821 176.807 177.584 0.072 0.000 1.134 324 A CA -0.370 51.704 52.037 0.061 0.000 0.827 324 A CB 0.865 19.905 19.000 0.067 0.000 1.136 324 A HN 0.476 nan 8.150 nan 0.000 0.493 325 C N 1.591 120.934 119.300 0.071 0.000 2.345 325 C HA 0.621 5.085 4.460 0.008 0.000 0.323 325 C C -0.086 174.955 174.990 0.085 0.000 1.276 325 C CA -0.312 58.752 59.018 0.076 0.000 1.543 325 C CB -0.413 27.364 27.740 0.061 0.000 2.211 325 C HN 0.678 nan 8.230 nan 0.000 0.493 326 I N 4.199 124.830 120.570 0.101 0.000 2.441 326 I HA 0.420 4.595 4.170 0.008 0.000 0.295 326 I C -0.322 175.832 176.117 0.062 0.000 0.994 326 I CA 0.038 61.393 61.300 0.091 0.000 1.144 326 I CB 1.275 39.358 38.000 0.137 0.000 1.314 326 I HN 0.579 nan 8.210 nan 0.000 0.445 327 N N 7.402 126.130 118.700 0.048 0.000 2.519 327 N HA 0.529 5.274 4.740 0.008 0.000 0.291 327 N C -1.622 173.945 175.510 0.095 0.000 1.107 327 N CA -0.297 52.776 53.050 0.038 0.000 0.904 327 N CB 1.619 40.099 38.487 -0.011 0.000 1.500 327 N HN 0.454 nan 8.380 nan 0.000 0.510 328 I N 1.217 121.794 120.570 0.012 0.000 2.498 328 I HA 0.355 4.530 4.170 0.008 0.000 0.290 328 I C -0.307 175.804 176.117 -0.010 0.000 1.032 328 I CA -0.522 60.769 61.300 -0.015 0.000 1.073 328 I CB 2.134 40.029 38.000 -0.175 0.000 1.251 328 I HN 0.295 nan 8.210 nan 0.000 0.426 329 S N 6.606 122.302 115.700 -0.008 0.000 2.640 329 S HA 0.641 5.116 4.470 0.008 0.000 0.320 329 S C -0.467 174.076 174.600 -0.096 0.000 1.097 329 S CA -0.446 57.732 58.200 -0.036 0.000 1.092 329 S CB 0.821 64.025 63.200 0.006 0.000 0.988 329 S HN 0.319 nan 8.310 nan 0.000 0.470 330 I N 2.123 122.616 120.570 -0.129 0.000 2.474 330 I HA 0.497 4.672 4.170 0.008 0.000 0.294 330 I C -0.071 175.905 176.117 -0.235 0.000 1.005 330 I CA -0.375 60.808 61.300 -0.196 0.000 1.113 330 I CB 2.081 39.940 38.000 -0.234 0.000 1.289 330 I HN 0.413 nan 8.210 nan 0.000 0.436 331 S N 4.537 120.137 115.700 -0.167 0.000 2.594 331 S HA 0.340 4.814 4.470 0.008 0.000 0.296 331 S C -0.877 173.666 174.600 -0.095 0.000 1.124 331 S CA -0.577 57.548 58.200 -0.125 0.000 1.011 331 S CB 1.816 65.014 63.200 -0.004 0.000 1.016 331 S HN 0.567 nan 8.310 nan 0.000 0.485 332 Q N 2.726 122.450 119.800 -0.127 0.000 2.372 332 Q HA 0.455 4.800 4.340 0.008 0.000 0.259 332 Q C -0.179 175.823 176.000 0.003 0.000 0.993 332 Q CA -0.518 55.279 55.803 -0.009 0.000 0.854 332 Q CB 0.850 29.639 28.738 0.085 0.000 1.231 332 Q HN 0.789 nan 8.270 nan 0.000 0.462 333 S N 1.686 117.391 115.700 0.008 0.000 2.614 333 S HA 0.084 4.559 4.470 0.008 0.000 0.265 333 S C 1.091 175.699 174.600 0.013 0.000 1.303 333 S CA -0.180 58.023 58.200 0.005 0.000 1.000 333 S CB 1.594 64.795 63.200 0.001 0.000 0.935 333 S HN 0.676 nan 8.310 nan 0.000 0.551 334 S N 0.742 116.449 115.700 0.012 0.000 2.400 334 S HA -0.184 4.290 4.470 0.008 0.000 0.232 334 S C 1.568 176.178 174.600 0.017 0.000 1.025 334 S CA 1.700 59.911 58.200 0.019 0.000 0.993 334 S CB -1.112 62.095 63.200 0.013 0.000 0.808 334 S HN 0.878 nan 8.310 nan 0.000 0.478 335 D N -0.330 120.070 120.400 0.000 0.000 2.378 335 D HA 0.017 4.662 4.640 0.008 0.000 0.222 335 D C 1.379 177.675 176.300 -0.007 0.000 0.980 335 D CA 1.007 55.000 54.000 -0.011 0.000 0.907 335 D CB -0.693 40.086 40.800 -0.034 0.000 0.899 335 D HN 0.609 nan 8.370 nan 0.000 0.527 336 G N 1.021 109.830 108.800 0.015 0.000 2.157 336 G HA2 -0.299 3.666 3.960 0.008 0.000 0.248 336 G HA3 -0.299 3.666 3.960 0.008 0.000 0.248 336 G C 0.094 175.012 174.900 0.030 0.000 0.979 336 G CA 0.050 45.180 45.100 0.050 0.000 0.650 336 G HN 0.566 nan 8.290 nan 0.000 0.529 337 N N 0.444 119.126 118.700 -0.030 0.000 2.492 337 N HA 0.433 5.178 4.740 0.008 0.000 0.262 337 N C 0.225 175.736 175.510 0.002 0.000 1.202 337 N CA 0.150 53.153 53.050 -0.078 0.000 0.926 337 N CB 0.203 38.539 38.487 -0.253 0.000 1.078 337 N HN 0.376 nan 8.380 nan 0.000 0.454 338 I N 3.135 123.732 120.570 0.044 0.000 2.404 338 I HA 0.259 4.433 4.170 0.008 0.000 0.293 338 I C -1.053 175.144 176.117 0.133 0.000 0.992 338 I CA -0.872 60.489 61.300 0.101 0.000 1.149 338 I CB 1.183 39.285 38.000 0.171 0.000 1.315 338 I HN 0.461 nan 8.210 nan 0.000 0.446 339 Y N 6.063 126.326 120.300 -0.061 0.000 2.442 339 Y HA 0.673 5.227 4.550 0.007 0.000 0.344 339 Y C -1.207 174.583 175.900 -0.182 0.000 0.976 339 Y CA -0.802 57.246 58.100 -0.087 0.000 1.040 339 Y CB 1.729 40.196 38.460 0.012 0.000 1.228 339 Y HN 0.215 nan 8.280 nan 0.000 0.451 340 V N 4.919 124.320 119.914 -0.854 0.000 2.495 340 V HA 0.526 4.651 4.120 0.008 0.000 0.298 340 V C -0.752 174.819 176.094 -0.872 0.000 1.031 340 V CA -0.565 61.274 62.300 -0.768 0.000 0.871 340 V CB 1.970 33.239 31.823 -0.924 0.000 0.988 340 V HN 0.865 nan 8.190 nan 0.000 0.432 341 T N 3.156 117.415 114.554 -0.492 0.000 2.815 341 T HA 0.406 4.761 4.350 0.008 0.000 0.289 341 T C -0.377 174.121 174.700 -0.337 0.000 1.000 341 T CA -0.369 61.479 62.100 -0.420 0.000 0.958 341 T CB 1.376 70.126 68.868 -0.197 0.000 0.944 341 T HN 0.595 nan 8.240 nan 0.000 0.442 342 S N 2.913 118.363 115.700 -0.417 0.000 2.478 342 S HA 0.583 5.058 4.470 0.008 0.000 0.312 342 S C -1.229 173.139 174.600 -0.387 0.000 1.094 342 S CA -0.712 57.343 58.200 -0.241 0.000 1.081 342 S CB 0.249 63.427 63.200 -0.037 0.000 1.007 342 S HN 0.715 nan 8.310 nan 0.000 0.475 343 H N 1.614 120.664 119.070 -0.034 0.000 2.495 343 H HA 0.538 5.099 4.556 0.009 0.000 0.348 343 H C -0.428 174.905 175.328 0.009 0.000 1.113 343 H CA -0.501 55.542 56.048 -0.009 0.000 1.195 343 H CB 1.854 31.605 29.762 -0.019 0.000 1.521 343 H HN 0.399 nan 8.280 nan 0.000 0.509 344 T N 2.292 116.925 114.554 0.131 0.000 2.809 344 T HA 0.502 4.857 4.350 0.008 0.000 0.284 344 T C 0.390 175.141 174.700 0.086 0.000 0.992 344 T CA -0.872 61.287 62.100 0.099 0.000 0.957 344 T CB 1.052 69.969 68.868 0.081 0.000 0.942 344 T HN 0.809 nan 8.240 nan 0.000 0.439 345 G N 1.907 110.751 108.800 0.073 0.000 2.332 345 G HA2 0.630 4.594 3.960 0.008 0.000 0.310 345 G HA3 0.630 4.594 3.960 0.008 0.000 0.310 345 G C -0.454 174.469 174.900 0.039 0.000 1.123 345 G CA -0.621 44.509 45.100 0.050 0.000 0.873 345 G HN 0.819 nan 8.290 nan 0.000 0.460 346 V N 0.983 120.910 119.914 0.023 0.000 2.841 346 V HA 0.639 4.764 4.120 0.008 0.000 0.310 346 V C 0.077 176.171 176.094 0.000 0.000 1.090 346 V CA -1.328 60.983 62.300 0.019 0.000 0.930 346 V CB 1.453 33.288 31.823 0.021 0.000 1.014 346 V HN 0.654 nan 8.190 nan 0.000 0.425 347 L N 3.910 125.137 121.223 0.007 0.000 2.461 347 L HA 0.543 4.888 4.340 0.008 0.000 0.272 347 L C 0.077 176.940 176.870 -0.011 0.000 1.197 347 L CA 0.402 55.239 54.840 -0.006 0.000 0.836 347 L CB 0.955 43.026 42.059 0.020 0.000 1.105 347 L HN 0.782 nan 8.230 nan 0.000 0.477 351 P HA 0.205 nan 4.420 nan 0.000 0.269 351 P C 0.654 177.900 177.300 -0.090 0.000 1.217 351 P CA 0.092 63.137 63.100 -0.092 0.000 0.783 351 P CB 0.461 32.095 31.700 -0.110 0.000 0.898 352 E N 0.779 120.939 120.200 -0.067 0.000 2.171 352 E HA -0.242 4.113 4.350 0.008 0.000 0.197 352 E C 1.259 177.822 176.600 -0.061 0.000 0.997 352 E CA 1.348 57.715 56.400 -0.055 0.000 0.810 352 E CB -0.205 29.470 29.700 -0.041 0.000 0.738 352 E HN 0.600 nan 8.360 nan 0.000 0.467 353 D N 0.267 120.622 120.400 -0.074 0.000 2.384 353 D HA -0.178 4.467 4.640 0.008 0.000 0.222 353 D C 0.298 176.544 176.300 -0.089 0.000 0.976 353 D CA 0.747 54.701 54.000 -0.077 0.000 0.915 353 D CB -0.100 40.650 40.800 -0.084 0.000 0.896 353 D HN 0.050 nan 8.370 nan 0.000 0.523 354 R N 0.498 120.934 120.500 -0.106 0.000 2.748 354 R HA 0.327 4.671 4.340 0.008 0.000 0.283 354 R C -2.620 173.624 176.300 -0.093 0.000 1.507 354 R CA -1.608 54.422 56.100 -0.117 0.000 1.666 354 R CB 1.297 31.485 30.300 -0.187 0.000 1.237 354 R HN 0.078 nan 8.270 nan 0.000 0.633 355 P HA -0.067 nan 4.420 nan 0.000 0.264 355 P C 0.009 177.291 177.300 -0.029 0.000 1.183 355 P CA 0.523 63.603 63.100 -0.033 0.000 0.763 355 P CB 0.478 32.172 31.700 -0.010 0.000 0.807 356 N N -0.501 118.177 118.700 -0.037 0.000 2.878 356 N HA -0.188 4.557 4.740 0.008 0.000 0.247 356 N C -0.350 175.091 175.510 -0.114 0.000 1.021 356 N CA 1.231 54.262 53.050 -0.030 0.000 0.873 356 N CB -0.928 37.617 38.487 0.096 0.000 1.128 356 N HN 0.532 nan 8.380 nan 0.000 0.571 362 T N 3.997 118.561 114.554 0.017 0.000 2.788 362 T HA 0.536 4.891 4.350 0.008 0.000 0.296 362 T C -0.400 174.339 174.700 0.065 0.000 1.009 362 T CA -0.474 61.659 62.100 0.055 0.000 0.949 362 T CB 0.368 69.279 68.868 0.072 0.000 0.946 362 T HN 0.500 nan 8.240 nan 0.000 0.453 363 N N 3.301 122.040 118.700 0.064 0.000 2.426 363 N HA 0.255 4.999 4.740 0.008 0.000 0.257 363 N C -0.154 175.370 175.510 0.023 0.000 1.002 363 N CA -0.479 52.599 53.050 0.046 0.000 0.942 363 N CB 1.418 39.928 38.487 0.037 0.000 1.112 363 N HN 0.494 nan 8.380 nan 0.000 0.499 364 R N 1.122 121.612 120.500 -0.017 0.000 2.407 364 R HA 0.454 4.798 4.340 0.008 0.000 0.303 364 R C -0.949 175.261 176.300 -0.150 0.000 0.981 364 R CA -0.252 55.745 56.100 -0.171 0.000 0.905 364 R CB 0.777 30.995 30.300 -0.137 0.000 1.099 364 R HN 0.355 nan 8.270 nan 0.000 0.459 365 T N 2.435 116.836 114.554 -0.255 0.000 2.841 365 T HA 0.406 4.760 4.350 0.008 0.000 0.285 365 T C -1.265 173.240 174.700 -0.326 0.000 0.991 365 T CA -0.632 61.298 62.100 -0.284 0.000 0.966 365 T CB 1.659 70.284 68.868 -0.404 0.000 0.962 365 T HN 0.602 nan 8.240 nan 0.000 0.438 366 S N 2.595 118.123 115.700 -0.288 0.000 2.548 366 S HA 0.910 5.384 4.470 0.008 0.000 0.286 366 S C -1.421 173.053 174.600 -0.209 0.000 1.098 366 S CA -1.080 56.887 58.200 -0.387 0.000 0.930 366 S CB 1.448 64.474 63.200 -0.290 0.000 1.070 366 S HN 0.867 nan 8.310 nan 0.000 0.480 367 Y N -1.430 118.599 120.300 -0.452 0.000 2.717 367 Y HA 0.476 5.031 4.550 0.009 0.000 0.345 367 Y C -1.253 174.557 175.900 -0.148 0.000 1.187 367 Y CA -1.313 56.666 58.100 -0.201 0.000 1.128 367 Y CB 0.403 38.766 38.460 -0.162 0.000 1.360 367 Y HN 0.697 nan 8.280 nan 0.000 0.467 368 E N 1.347 121.676 120.200 0.216 0.000 2.277 368 E HA 0.594 4.949 4.350 0.008 0.000 0.274 368 E C -1.246 175.487 176.600 0.221 0.000 1.022 368 E CA -1.128 55.404 56.400 0.221 0.000 0.853 368 E CB 2.642 32.501 29.700 0.265 0.000 1.086 368 E HN 0.472 nan 8.360 nan 0.000 0.397 369 V N 3.675 123.687 119.914 0.164 0.000 2.284 369 V HA 0.192 4.317 4.120 0.008 0.000 0.260 369 V C -2.127 174.032 176.094 0.108 0.000 1.084 369 V CA -1.771 60.632 62.300 0.172 0.000 0.894 369 V CB 0.094 32.023 31.823 0.178 0.000 1.119 369 V HN 0.656 nan 8.190 nan 0.000 0.484 370 P HA -0.013 nan 4.420 nan 0.000 0.264 370 P C -0.183 177.134 177.300 0.029 0.000 1.179 370 P CA -0.045 63.081 63.100 0.042 0.000 0.763 370 P CB 0.431 32.155 31.700 0.040 0.000 0.806 371 Q N 1.933 121.735 119.800 0.003 0.000 2.359 371 Q HA 0.391 4.736 4.340 0.008 0.000 0.249 371 Q C 0.844 176.831 176.000 -0.021 0.000 1.181 371 Q CA 1.056 56.850 55.803 -0.014 0.000 0.897 371 Q CB -1.097 27.618 28.738 -0.039 0.000 1.424 371 Q HN 0.731 nan 8.270 nan 0.000 0.478 372 G N 1.983 110.774 108.800 -0.015 0.000 3.784 372 G HA2 -0.037 3.928 3.960 0.008 0.000 0.220 372 G HA3 -0.037 3.928 3.960 0.008 0.000 0.220 372 G C -0.875 174.019 174.900 -0.010 0.000 0.895 372 G CA -0.029 45.060 45.100 -0.019 0.000 0.939 372 G HN 0.410 nan 8.290 nan 0.000 0.708 373 V N 2.217 122.132 119.914 0.003 0.000 2.313 373 V HA 0.449 4.573 4.120 0.008 0.000 0.278 373 V C 0.254 176.349 176.094 0.002 0.000 1.017 373 V CA -0.667 61.636 62.300 0.006 0.000 0.823 373 V CB 1.249 33.086 31.823 0.023 0.000 1.010 373 V HN 0.245 nan 8.190 nan 0.000 0.443 374 K N 1.982 122.375 120.400 -0.012 0.000 2.090 374 K HA 0.311 4.636 4.320 0.008 0.000 0.249 374 K C 0.566 177.159 176.600 -0.011 0.000 0.995 374 K CA -0.597 55.681 56.287 -0.015 0.000 0.914 374 K CB 1.208 33.689 32.500 -0.031 0.000 1.057 374 K HN 0.626 nan 8.250 nan 0.000 0.462 375 C N 3.025 122.331 119.300 0.010 0.000 2.427 375 C HA 0.146 4.611 4.460 0.008 0.000 0.407 375 C C -0.086 174.949 174.990 0.074 0.000 1.327 375 C CA -0.294 58.749 59.018 0.043 0.000 1.516 375 C CB -2.387 25.428 27.740 0.125 0.000 1.641 375 C HN 0.346 nan 8.230 nan 0.000 0.596 376 I N 1.408 121.984 120.570 0.010 0.000 2.392 376 I HA 0.237 4.411 4.170 0.008 0.000 0.295 376 I C 1.426 177.511 176.117 -0.053 0.000 0.985 376 I CA -0.411 60.898 61.300 0.016 0.000 1.221 376 I CB 0.516 38.523 38.000 0.012 0.000 1.366 376 I HN 0.029 nan 8.210 nan 0.000 0.467 377 I N 3.731 124.273 120.570 -0.046 0.000 2.195 377 I HA -0.369 3.806 4.170 0.008 0.000 0.232 377 I C 2.209 178.324 176.117 -0.002 0.000 0.986 377 I CA 2.199 63.467 61.300 -0.053 0.000 1.283 377 I CB -1.245 36.764 38.000 0.015 0.000 0.990 377 I HN 0.831 nan 8.210 nan 0.000 0.390 378 D N 0.317 120.728 120.400 0.019 0.000 2.228 378 D HA -0.184 4.461 4.640 0.008 0.000 0.203 378 D C 1.229 177.544 176.300 0.026 0.000 0.988 378 D CA 0.896 54.915 54.000 0.032 0.000 0.864 378 D CB -0.481 40.333 40.800 0.024 0.000 0.928 378 D HN 0.558 nan 8.370 nan 0.000 0.469 382 S N 0.730 116.486 115.700 0.093 0.000 2.470 382 S HA 0.284 4.759 4.470 0.008 0.000 0.222 382 S C 1.680 176.316 174.600 0.060 0.000 1.024 382 S CA 1.125 59.364 58.200 0.066 0.000 0.931 382 S CB 0.736 63.963 63.200 0.045 0.000 0.791 382 S HN 0.734 nan 8.310 nan 0.000 0.513 383 A N 2.002 124.859 122.820 0.061 0.000 1.871 383 A HA 0.469 4.794 4.320 0.008 0.000 0.211 383 A C 0.987 178.615 177.584 0.073 0.000 1.207 383 A CA 0.109 52.180 52.037 0.058 0.000 0.620 383 A CB -0.650 18.379 19.000 0.048 0.000 0.860 383 A HN 0.505 nan 8.150 nan 0.000 0.450 384 L N 0.919 122.192 121.223 0.083 0.000 2.455 384 L HA 0.146 4.491 4.340 0.008 0.000 0.272 384 L C -0.148 176.743 176.870 0.035 0.000 1.174 384 L CA 0.147 55.023 54.840 0.060 0.000 0.869 384 L CB 0.380 42.440 42.059 0.002 0.000 1.130 384 L HN 0.445 nan 8.230 nan 0.000 0.474 385 Q N 4.006 123.821 119.800 0.025 0.000 2.849 385 Q HA 0.288 4.633 4.340 0.008 0.000 0.289 385 Q C -2.313 173.642 176.000 -0.075 0.000 1.012 385 Q CA -1.877 53.925 55.803 -0.002 0.000 0.899 385 Q CB 1.003 29.756 28.738 0.026 0.000 1.235 385 Q HN 0.403 nan 8.270 nan 0.000 0.457 386 P HA -0.077 nan 4.420 nan 0.000 0.261 386 P C -0.500 176.389 177.300 -0.685 0.000 1.173 386 P CA 0.458 63.240 63.100 -0.529 0.000 0.760 386 P CB 0.579 31.839 31.700 -0.733 0.000 0.783 387 R N 2.692 122.865 120.500 -0.545 0.000 2.407 387 R HA 0.457 4.802 4.340 0.008 0.000 0.303 387 R C -0.680 175.273 176.300 -0.579 0.000 0.981 387 R CA -0.536 55.286 56.100 -0.465 0.000 0.905 387 R CB 0.839 31.027 30.300 -0.187 0.000 1.099 387 R HN 0.441 nan 8.270 nan 0.000 0.459 388 Y N 0.408 120.665 120.300 -0.071 0.000 2.393 388 Y HA 0.663 5.217 4.550 0.008 0.000 0.341 388 Y C 0.044 175.898 175.900 -0.076 0.000 0.988 388 Y CA -0.785 57.260 58.100 -0.091 0.000 1.078 388 Y CB 2.331 40.746 38.460 -0.076 0.000 1.203 388 Y HN 0.665 nan 8.280 nan 0.000 0.453 389 A N 1.344 124.209 122.820 0.075 0.000 2.604 389 A HA 0.967 5.292 4.320 0.008 0.000 0.295 389 A C -1.696 175.899 177.584 0.018 0.000 1.067 389 A CA -0.298 51.747 52.037 0.013 0.000 0.683 389 A CB 1.200 20.179 19.000 -0.035 0.000 1.281 389 A HN 1.088 nan 8.150 nan 0.000 0.407 390 A N 0.054 122.879 122.820 0.008 0.000 2.556 390 A HA 0.947 5.272 4.320 0.008 0.000 0.294 390 A C -0.418 177.172 177.584 0.010 0.000 1.091 390 A CA -0.033 52.014 52.037 0.016 0.000 0.704 390 A CB 1.627 20.635 19.000 0.014 0.000 1.300 390 A HN 1.952 nan 8.150 nan 0.000 0.406 391 S N -0.329 115.384 115.700 0.021 0.000 2.570 391 S HA 0.623 5.098 4.470 0.008 0.000 0.286 391 S C -1.227 173.367 174.600 -0.009 0.000 1.099 391 S CA -0.396 57.807 58.200 0.005 0.000 0.913 391 S CB 1.455 64.709 63.200 0.090 0.000 1.085 391 S HN 0.630 nan 8.310 nan 0.000 0.480 392 E N 1.562 121.740 120.200 -0.036 0.000 2.165 392 E HA 0.461 4.815 4.350 0.008 0.000 0.266 392 E C -1.251 175.288 176.600 -0.103 0.000 0.889 392 E CA -0.537 55.819 56.400 -0.073 0.000 0.756 392 E CB 1.943 31.677 29.700 0.056 0.000 1.131 392 E HN 0.495 nan 8.360 nan 0.000 0.411 393 T N 2.641 117.056 114.554 -0.231 0.000 2.807 393 T HA 0.457 4.812 4.350 0.008 0.000 0.279 393 T C -1.038 173.435 174.700 -0.378 0.000 0.993 393 T CA -0.559 61.478 62.100 -0.105 0.000 0.970 393 T CB 0.487 69.419 68.868 0.106 0.000 0.950 393 T HN 0.248 nan 8.240 nan 0.000 0.441 394 Y N 0.645 121.008 120.300 0.105 0.000 2.686 394 Y HA 0.716 5.271 4.550 0.008 0.000 0.330 394 Y C 0.216 176.174 175.900 0.097 0.000 1.082 394 Y CA -1.402 56.741 58.100 0.071 0.000 1.158 394 Y CB 1.042 39.517 38.460 0.026 0.000 1.333 394 Y HN 0.407 nan 8.280 nan 0.000 0.519 395 L N 0.000 121.372 121.223 0.249 0.000 2.949 395 L HA 0.000 4.345 4.340 0.008 0.000 0.249 395 L CA 0.000 54.939 54.840 0.165 0.000 0.813 395 L CB 0.000 42.131 42.059 0.120 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502