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 2j0g_1_B DATA FIRST_RESID 72 DATA SEQUENCE PcLTGPRTcK DLLDRGHFLS GWHTIYLPDc RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRPA 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.028 177.300 -0.453 0.000 1.155 72 P CA 0.000 62.983 63.100 -0.195 0.000 0.800 72 P CB 0.000 31.648 31.700 -0.086 0.000 0.726 73 c N 0.583 118.970 118.600 -0.355 0.000 2.450 73 c HA 0.041 4.612 4.570 0.001 0.000 0.279 73 c C 2.103 175.960 174.090 -0.387 0.000 1.335 73 c CA 0.939 56.987 56.329 -0.469 0.000 1.749 73 c CB -1.276 41.177 42.510 -0.095 0.000 1.963 73 c HN 0.244 nan 8.230 nan 0.000 0.501 74 L N 1.274 122.354 121.223 -0.239 0.000 2.168 74 L HA 0.100 4.441 4.340 0.001 0.000 0.203 74 L C 2.883 179.659 176.870 -0.158 0.000 1.078 74 L CA 1.940 56.687 54.840 -0.155 0.000 0.780 74 L CB -1.729 40.273 42.059 -0.095 0.000 0.939 74 L HN 0.409 nan 8.230 nan 0.000 0.451 75 T N -0.760 113.693 114.554 -0.168 0.000 2.777 75 T HA 0.018 4.369 4.350 0.001 0.000 0.266 75 T C 1.192 175.812 174.700 -0.133 0.000 1.040 75 T CA 0.794 62.819 62.100 -0.125 0.000 1.141 75 T CB -0.873 67.933 68.868 -0.103 0.000 0.868 75 T HN 0.291 nan 8.240 nan 0.000 0.444 76 G N 2.024 110.689 108.800 -0.226 0.000 2.616 76 G HA2 0.536 4.497 3.960 0.001 0.000 0.268 76 G HA3 0.536 4.497 3.960 0.001 0.000 0.268 76 G C -2.688 172.152 174.900 -0.101 0.000 1.213 76 G CA -1.353 43.643 45.100 -0.174 0.000 0.926 76 G HN 0.347 nan 8.290 nan 0.000 0.523 77 P HA 0.312 nan 4.420 nan 0.000 0.277 77 P C 0.110 177.459 177.300 0.082 0.000 1.240 77 P CA -0.449 62.665 63.100 0.022 0.000 0.798 77 P CB 1.115 32.812 31.700 -0.006 0.000 0.979 78 R N -0.384 120.132 120.500 0.027 0.000 2.453 78 R HA 0.206 4.547 4.340 0.001 0.000 0.233 78 R C 0.449 176.749 176.300 0.000 0.000 0.895 78 R CA 0.436 56.560 56.100 0.041 0.000 1.028 78 R CB -0.198 30.117 30.300 0.025 0.000 1.255 78 R HN 0.587 nan 8.270 nan 0.000 0.571 79 T N -3.674 110.858 114.554 -0.037 0.000 2.883 79 T HA 0.243 4.594 4.350 0.001 0.000 0.296 79 T C 1.088 175.726 174.700 -0.104 0.000 1.117 79 T CA -0.743 61.320 62.100 -0.061 0.000 1.006 79 T CB 1.847 70.672 68.868 -0.071 0.000 1.191 79 T HN -0.024 nan 8.240 nan 0.000 0.508 80 c N 0.668 119.200 118.600 -0.113 0.000 2.422 80 c HA -0.004 4.566 4.570 0.001 0.000 0.279 80 c C 2.720 176.698 174.090 -0.188 0.000 1.305 80 c CA 1.026 57.257 56.329 -0.165 0.000 1.757 80 c CB -1.178 41.260 42.510 -0.120 0.000 1.962 80 c HN 1.072 nan 8.230 nan 0.000 0.499 81 K N 1.769 122.063 120.400 -0.178 0.000 2.044 81 K HA -0.153 4.168 4.320 0.001 0.000 0.210 81 K C 1.453 177.959 176.600 -0.157 0.000 1.049 81 K CA 1.970 58.145 56.287 -0.188 0.000 0.927 81 K CB -0.652 31.735 32.500 -0.189 0.000 0.713 81 K HN 0.423 nan 8.250 nan 0.000 0.443 82 D N 0.197 120.517 120.400 -0.133 0.000 2.104 82 D HA -0.165 4.476 4.640 0.001 0.000 0.194 82 D C 2.045 178.269 176.300 -0.128 0.000 0.994 82 D CA 1.299 55.232 54.000 -0.111 0.000 0.830 82 D CB -0.286 40.464 40.800 -0.084 0.000 0.959 82 D HN 0.191 nan 8.370 nan 0.000 0.452 83 L N 0.248 121.362 121.223 -0.181 0.000 2.042 83 L HA -0.194 4.146 4.340 0.001 0.000 0.210 83 L C 2.425 179.187 176.870 -0.180 0.000 1.076 83 L CA 0.560 55.257 54.840 -0.238 0.000 0.749 83 L CB -0.341 41.414 42.059 -0.507 0.000 0.893 83 L HN 0.082 nan 8.230 nan 0.000 0.432 84 L N -0.156 120.932 121.223 -0.226 0.000 2.017 84 L HA -0.232 4.109 4.340 0.001 0.000 0.208 84 L C 1.996 178.708 176.870 -0.263 0.000 1.073 84 L CA 1.925 56.608 54.840 -0.261 0.000 0.745 84 L CB -0.774 41.171 42.059 -0.190 0.000 0.894 84 L HN 0.212 nan 8.230 nan 0.000 0.432 85 D N -0.230 120.070 120.400 -0.166 0.000 2.149 85 D HA -0.173 4.468 4.640 0.001 0.000 0.198 85 D C 2.126 178.355 176.300 -0.117 0.000 0.990 85 D CA 1.232 55.160 54.000 -0.119 0.000 0.839 85 D CB -0.188 40.559 40.800 -0.088 0.000 0.948 85 D HN 0.427 nan 8.370 nan 0.000 0.460 86 R N -0.502 119.936 120.500 -0.104 0.000 2.313 86 R HA 0.194 4.535 4.340 0.001 0.000 0.199 86 R C 1.064 177.276 176.300 -0.146 0.000 0.958 86 R CA 0.594 56.658 56.100 -0.060 0.000 1.047 86 R CB 0.329 30.652 30.300 0.038 0.000 0.955 86 R HN 0.180 nan 8.270 nan 0.000 0.481 87 G N 1.082 109.677 108.800 -0.341 0.000 2.131 87 G HA2 -0.228 3.732 3.960 0.001 0.000 0.201 87 G HA3 -0.228 3.732 3.960 0.001 0.000 0.201 87 G C -0.680 173.785 174.900 -0.724 0.000 1.000 87 G CA -0.412 44.308 45.100 -0.632 0.000 0.680 87 G HN 0.442 nan 8.290 nan 0.000 0.514 88 H N -0.220 118.535 119.070 -0.525 0.000 2.969 88 H HA 0.512 5.069 4.556 0.001 0.000 0.269 88 H C 0.786 175.903 175.328 -0.353 0.000 1.223 88 H CA -0.498 55.370 56.048 -0.301 0.000 1.400 88 H CB 0.076 29.701 29.762 -0.229 0.000 1.500 88 H HN 0.209 nan 8.280 nan 0.000 0.486 89 F N 1.267 121.258 119.950 0.069 0.000 2.789 89 F HA 0.092 4.619 4.527 0.001 0.000 0.300 89 F C 0.178 176.015 175.800 0.061 0.000 1.132 89 F CA -0.074 57.951 58.000 0.042 0.000 1.404 89 F CB 0.351 39.358 39.000 0.012 0.000 1.114 89 F HN 0.336 nan 8.300 nan 0.000 0.584 90 L N 0.261 121.625 121.223 0.236 0.000 2.272 90 L HA 0.318 4.659 4.340 0.001 0.000 0.289 90 L C 0.529 177.515 176.870 0.193 0.000 1.032 90 L CA -0.619 54.335 54.840 0.190 0.000 0.810 90 L CB 0.882 43.044 42.059 0.171 0.000 1.205 90 L HN -0.180 nan 8.230 nan 0.000 0.422 91 S N 2.009 117.790 115.700 0.134 0.000 2.558 91 S HA 0.561 5.032 4.470 0.001 0.000 0.291 91 S C 0.474 175.138 174.600 0.107 0.000 1.306 91 S CA 0.499 58.762 58.200 0.105 0.000 1.056 91 S CB 0.371 63.602 63.200 0.052 0.000 0.836 91 S HN 1.004 nan 8.310 nan 0.000 0.504 92 G N 1.219 110.058 108.800 0.066 0.000 2.327 92 G HA2 0.290 4.251 3.960 0.001 0.000 0.291 92 G HA3 0.290 4.251 3.960 0.001 0.000 0.291 92 G C -2.235 172.557 174.900 -0.180 0.000 1.290 92 G CA -1.139 43.935 45.100 -0.042 0.000 0.857 92 G HN 0.583 nan 8.290 nan 0.000 0.520 93 W N 1.378 122.576 121.300 -0.171 0.000 2.357 93 W HA 0.653 5.314 4.660 0.002 0.000 0.317 93 W C 0.115 176.455 176.519 -0.298 0.000 1.101 93 W CA 0.022 57.272 57.345 -0.160 0.000 1.380 93 W CB 0.675 30.041 29.460 -0.156 0.000 1.266 93 W HN 0.490 nan 8.180 nan 0.000 0.419 94 H N 0.014 119.117 119.070 0.055 0.000 2.621 94 H HA 0.433 4.990 4.556 0.001 0.000 0.360 94 H C 0.273 175.597 175.328 -0.007 0.000 1.163 94 H CA -1.010 55.031 56.048 -0.012 0.000 1.194 94 H CB 1.550 31.232 29.762 -0.133 0.000 1.649 94 H HN 0.159 nan 8.280 nan 0.000 0.532 95 T N 1.709 116.319 114.554 0.092 0.000 2.856 95 T HA 0.560 4.911 4.350 0.001 0.000 0.292 95 T C 0.098 174.790 174.700 -0.013 0.000 0.980 95 T CA -0.688 61.409 62.100 -0.005 0.000 1.091 95 T CB -0.193 68.631 68.868 -0.072 0.000 0.936 95 T HN 0.573 nan 8.240 nan 0.000 0.503 96 I N 0.767 121.290 120.570 -0.078 0.000 3.067 96 I HA 0.683 4.854 4.170 0.001 0.000 0.312 96 I C -1.553 174.508 176.117 -0.093 0.000 1.073 96 I CA -1.840 59.464 61.300 0.007 0.000 1.016 96 I CB 1.808 39.808 38.000 -0.001 0.000 1.227 96 I HN 0.474 nan 8.210 nan 0.000 0.456 97 Y N 2.822 123.110 120.300 -0.020 0.000 2.328 97 Y HA 0.550 5.101 4.550 0.001 0.000 0.337 97 Y C 0.188 176.079 175.900 -0.015 0.000 0.966 97 Y CA -0.686 57.406 58.100 -0.013 0.000 1.136 97 Y CB 1.381 39.833 38.460 -0.013 0.000 1.170 97 Y HN 0.382 nan 8.280 nan 0.000 0.470 98 L N 5.650 126.909 121.223 0.060 0.000 2.489 98 L HA -0.024 4.317 4.340 0.001 0.000 0.285 98 L C -0.982 175.922 176.870 0.056 0.000 1.259 98 L CA -1.110 53.752 54.840 0.037 0.000 0.828 98 L CB 0.352 42.417 42.059 0.010 0.000 1.094 98 L HN 0.465 nan 8.230 nan 0.000 0.524 99 P HA -0.176 nan 4.420 nan 0.000 0.222 99 P C 0.372 177.689 177.300 0.029 0.000 1.142 99 P CA 1.290 64.401 63.100 0.018 0.000 0.788 99 P CB -0.098 31.598 31.700 -0.007 0.000 0.767 100 D N -3.053 117.369 120.400 0.036 0.000 2.349 100 D HA 0.045 4.686 4.640 0.001 0.000 0.214 100 D C 0.577 176.912 176.300 0.058 0.000 1.063 100 D CA -0.489 53.534 54.000 0.040 0.000 0.847 100 D CB -0.896 39.926 40.800 0.036 0.000 0.933 100 D HN 0.070 nan 8.370 nan 0.000 0.513 101 c N -0.428 118.226 118.600 0.091 0.000 5.277 101 c HA -0.172 4.399 4.570 0.001 0.000 0.225 101 c C 0.708 174.909 174.090 0.185 0.000 1.237 101 c CA -0.164 56.259 56.329 0.157 0.000 1.297 101 c CB -2.246 40.327 42.510 0.105 0.000 1.947 101 c HN 0.623 nan 8.230 nan 0.000 0.642 102 R N 2.508 123.056 120.500 0.080 0.000 2.401 102 R HA 0.303 4.644 4.340 0.001 0.000 0.299 102 R C -2.159 174.072 176.300 -0.116 0.000 1.064 102 R CA -0.519 55.588 56.100 0.011 0.000 1.000 102 R CB 0.714 31.014 30.300 -0.000 0.000 0.973 102 R HN 0.350 nan 8.270 nan 0.000 0.438 103 P HA 0.081 nan 4.420 nan 0.000 0.276 103 P C -1.041 176.082 177.300 -0.296 0.000 1.230 103 P CA -0.127 62.638 63.100 -0.560 0.000 0.776 103 P CB 1.041 32.441 31.700 -0.500 0.000 0.888 104 L N 2.613 123.670 121.223 -0.277 0.000 2.431 104 L HA 0.338 4.679 4.340 0.001 0.000 0.266 104 L C -0.696 176.126 176.870 -0.079 0.000 0.978 104 L CA -0.456 54.304 54.840 -0.133 0.000 0.822 104 L CB 2.658 44.669 42.059 -0.080 0.000 1.310 104 L HN 0.251 nan 8.230 nan 0.000 0.409 105 T N 4.347 118.890 114.554 -0.020 0.000 2.747 105 T HA 0.390 4.741 4.350 0.001 0.000 0.301 105 T C 0.073 174.939 174.700 0.277 0.000 0.952 105 T CA -0.215 61.935 62.100 0.083 0.000 0.983 105 T CB 0.492 69.372 68.868 0.020 0.000 0.930 105 T HN 0.449 nan 8.240 nan 0.000 0.494 106 V N 2.656 122.688 119.914 0.196 0.000 2.994 106 V HA 0.781 4.902 4.120 0.001 0.000 0.318 106 V C -0.351 175.524 176.094 -0.364 0.000 1.085 106 V CA -1.434 60.886 62.300 0.032 0.000 0.998 106 V CB 1.593 33.394 31.823 -0.036 0.000 1.063 106 V HN 0.561 nan 8.190 nan 0.000 0.447 107 L N 3.056 123.662 121.223 -1.029 0.000 2.265 107 L HA 0.621 4.962 4.340 0.001 0.000 0.288 107 L C -0.269 176.341 176.870 -0.433 0.000 1.058 107 L CA 0.145 54.259 54.840 -1.210 0.000 0.809 107 L CB 0.220 41.432 42.059 -1.412 0.000 1.179 107 L HN 0.921 nan 8.230 nan 0.000 0.429 108 c N 4.192 122.653 118.600 -0.233 0.000 2.281 108 c HA 0.363 4.934 4.570 0.001 0.000 0.325 108 c C -0.080 173.986 174.090 -0.040 0.000 1.282 108 c CA -0.838 55.438 56.329 -0.088 0.000 1.640 108 c CB 0.425 42.879 42.510 -0.093 0.000 2.288 108 c HN 0.761 nan 8.230 nan 0.000 0.507 109 D N 3.900 124.309 120.400 0.014 0.000 2.393 109 D HA 0.188 4.829 4.640 0.001 0.000 0.232 109 D C 0.706 177.075 176.300 0.114 0.000 1.192 109 D CA -0.243 53.791 54.000 0.057 0.000 0.882 109 D CB 0.635 41.465 40.800 0.050 0.000 1.038 109 D HN 0.348 nan 8.370 nan 0.000 0.499 110 M N 2.464 122.110 119.600 0.076 0.000 2.495 110 M HA 0.074 4.555 4.480 0.001 0.000 0.237 110 M C 0.868 177.229 176.300 0.101 0.000 1.131 110 M CA 0.249 55.595 55.300 0.077 0.000 1.032 110 M CB -0.195 32.449 32.600 0.072 0.000 1.513 110 M HN 0.347 nan 8.290 nan 0.000 0.488 111 D N 0.174 120.629 120.400 0.091 0.000 2.490 111 D HA 0.019 4.660 4.640 0.001 0.000 0.244 111 D C 0.002 176.333 176.300 0.051 0.000 0.979 111 D CA 0.763 54.799 54.000 0.061 0.000 0.924 111 D CB 0.568 41.385 40.800 0.028 0.000 1.075 111 D HN 0.059 nan 8.370 nan 0.000 0.488 112 T N 1.253 115.840 114.554 0.055 0.000 2.888 112 T HA 0.088 4.438 4.350 0.001 0.000 0.301 112 T C -0.255 174.517 174.700 0.120 0.000 1.001 112 T CA 0.242 62.339 62.100 -0.006 0.000 1.147 112 T CB 0.739 69.514 68.868 -0.154 0.000 0.931 112 T HN 0.208 nan 8.240 nan 0.000 0.541 113 D N 1.848 122.256 120.400 0.014 0.000 2.697 113 D HA -0.209 4.432 4.640 0.001 0.000 0.235 113 D C 1.223 177.631 176.300 0.180 0.000 1.167 113 D CA 1.962 55.998 54.000 0.060 0.000 0.656 113 D CB -1.310 39.520 40.800 0.049 0.000 1.025 113 D HN 1.103 nan 8.370 nan 0.000 0.419 114 G N -1.113 107.741 108.800 0.090 0.000 2.268 114 G HA2 0.069 4.030 3.960 0.001 0.000 0.240 114 G HA3 0.069 4.030 3.960 0.001 0.000 0.240 114 G C 1.401 176.329 174.900 0.047 0.000 1.010 114 G CA 0.761 45.891 45.100 0.051 0.000 0.618 114 G HN 1.924 nan 8.290 nan 0.000 0.516 115 G N -1.186 107.695 108.800 0.136 0.000 2.814 115 G HA2 0.482 4.443 3.960 0.001 0.000 0.677 115 G HA3 0.482 4.443 3.960 0.001 0.000 0.677 115 G C 1.400 176.212 174.900 -0.148 0.000 1.429 115 G CA 1.101 46.263 45.100 0.103 0.000 0.868 115 G HN 2.624 nan 8.290 nan 0.000 0.553 116 G N -1.900 106.826 108.800 -0.124 0.000 2.135 116 G HA2 -0.033 3.927 3.960 0.001 0.000 0.183 116 G HA3 -0.033 3.927 3.960 0.001 0.000 0.183 116 G C 0.157 174.870 174.900 -0.311 0.000 1.004 116 G CA 0.626 45.572 45.100 -0.256 0.000 0.677 116 G HN 1.515 nan 8.290 nan 0.000 0.512 117 W N 0.780 122.034 121.300 -0.078 0.000 2.417 117 W HA 0.627 5.287 4.660 0.001 0.000 0.317 117 W C 0.554 177.020 176.519 -0.088 0.000 1.121 117 W CA -0.531 56.770 57.345 -0.074 0.000 1.208 117 W CB 1.303 30.714 29.460 -0.082 0.000 1.253 117 W HN 0.047 nan 8.180 nan 0.000 0.533 118 T N 2.860 117.517 114.554 0.173 0.000 2.771 118 T HA 0.346 4.696 4.350 0.001 0.000 0.291 118 T C -0.291 174.457 174.700 0.080 0.000 0.954 118 T CA -0.572 61.574 62.100 0.078 0.000 1.045 118 T CB 0.669 69.578 68.868 0.069 0.000 0.917 118 T HN 0.093 nan 8.240 nan 0.000 0.484 119 V N 5.645 125.557 119.914 -0.004 0.000 2.383 119 V HA 0.265 4.386 4.120 0.001 0.000 0.275 119 V C 0.524 176.653 176.094 0.059 0.000 1.036 119 V CA -0.418 61.845 62.300 -0.062 0.000 0.889 119 V CB 0.341 32.124 31.823 -0.068 0.000 0.985 119 V HN 0.966 nan 8.190 nan 0.000 0.459 120 F N 1.616 121.546 119.950 -0.033 0.000 2.704 120 F HA 0.486 5.013 4.527 0.001 0.000 0.304 120 F C 0.466 176.112 175.800 -0.257 0.000 1.094 120 F CA -0.118 57.818 58.000 -0.106 0.000 1.275 120 F CB 0.303 39.161 39.000 -0.237 0.000 1.073 120 F HN 0.428 nan 8.300 nan 0.000 0.586 121 Q N 1.902 121.402 119.800 -0.500 0.000 2.309 121 Q HA 0.441 4.782 4.340 0.001 0.000 0.273 121 Q C -1.672 174.022 176.000 -0.511 0.000 1.040 121 Q CA -0.537 55.057 55.803 -0.349 0.000 0.834 121 Q CB 2.954 31.700 28.738 0.014 0.000 1.345 121 Q HN 0.574 nan 8.270 nan 0.000 0.414 122 R N 2.852 122.999 120.500 -0.588 0.000 2.548 122 R HA 0.530 4.871 4.340 0.001 0.000 0.280 122 R C -1.387 174.789 176.300 -0.207 0.000 1.061 122 R CA -0.529 55.317 56.100 -0.424 0.000 0.915 122 R CB 1.229 31.212 30.300 -0.527 0.000 1.210 122 R HN 0.504 nan 8.270 nan 0.000 0.442 123 R N 3.265 123.685 120.500 -0.133 0.000 2.686 123 R HA 0.494 4.835 4.340 0.001 0.000 0.286 123 R C -0.465 175.855 176.300 0.034 0.000 0.969 123 R CA -0.762 55.307 56.100 -0.050 0.000 0.898 123 R CB 2.135 32.404 30.300 -0.052 0.000 1.183 123 R HN 0.506 nan 8.270 nan 0.000 0.456 124 V N 0.546 120.482 119.914 0.037 0.000 3.188 124 V HA -0.032 4.088 4.120 0.001 0.000 0.258 124 V C -0.023 176.057 176.094 -0.023 0.000 1.702 124 V CA 0.899 63.219 62.300 0.034 0.000 1.020 124 V CB 0.684 32.522 31.823 0.024 0.000 0.884 124 V HN 0.860 nan 8.190 nan 0.000 0.399 125 D N -1.202 118.994 120.400 -0.340 0.000 2.411 125 D HA 0.185 4.826 4.640 0.001 0.000 0.374 125 D C 1.345 177.141 176.300 -0.840 0.000 1.187 125 D CA 0.929 54.688 54.000 -0.402 0.000 0.928 125 D CB 0.251 40.978 40.800 -0.121 0.000 1.402 125 D HN 0.616 nan 8.370 nan 0.000 0.478 126 G N 0.771 108.822 108.800 -1.249 0.000 2.143 126 G HA2 -0.340 3.621 3.960 0.001 0.000 0.248 126 G HA3 -0.340 3.621 3.960 0.001 0.000 0.248 126 G C 1.145 175.935 174.900 -0.184 0.000 0.991 126 G CA 1.072 45.697 45.100 -0.791 0.000 0.689 126 G HN 0.900 nan 8.290 nan 0.000 0.522 127 S N -1.807 113.825 115.700 -0.113 0.000 2.453 127 S HA 0.355 4.826 4.470 0.001 0.000 0.231 127 S C 0.908 175.559 174.600 0.085 0.000 1.005 127 S CA 1.020 59.223 58.200 0.005 0.000 0.949 127 S CB 0.537 63.746 63.200 0.015 0.000 0.774 127 S HN 0.912 nan 8.310 nan 0.000 0.510 128 V N 2.630 122.648 119.914 0.172 0.000 2.459 128 V HA 0.387 4.508 4.120 0.001 0.000 0.295 128 V C -0.547 175.738 176.094 0.319 0.000 1.029 128 V CA -1.018 61.421 62.300 0.231 0.000 0.874 128 V CB 1.639 33.634 31.823 0.286 0.000 0.985 128 V HN 0.232 nan 8.190 nan 0.000 0.438 129 D N 2.582 123.091 120.400 0.181 0.000 2.371 129 D HA 0.168 4.809 4.640 0.001 0.000 0.256 129 D C 0.069 176.450 176.300 0.136 0.000 1.193 129 D CA 0.269 54.379 54.000 0.182 0.000 0.881 129 D CB 0.787 41.632 40.800 0.075 0.000 1.143 129 D HN 0.391 nan 8.370 nan 0.000 0.473 130 F N 2.574 122.658 119.950 0.222 0.000 2.678 130 F HA 0.113 4.641 4.527 0.002 0.000 0.305 130 F C 0.397 176.391 175.800 0.323 0.000 1.090 130 F CA -0.478 57.713 58.000 0.318 0.000 1.272 130 F CB 0.089 39.334 39.000 0.408 0.000 1.060 130 F HN 0.381 nan 8.300 nan 0.000 0.576 131 Y N 3.250 123.686 120.300 0.226 0.000 2.570 131 Y HA 0.360 4.911 4.550 0.001 0.000 0.336 131 Y C 0.100 176.048 175.900 0.080 0.000 1.284 131 Y CA -0.871 57.328 58.100 0.165 0.000 1.761 131 Y CB -0.728 37.801 38.460 0.116 0.000 1.724 131 Y HN -0.190 nan 8.280 nan 0.000 0.455 132 R N 1.720 122.224 120.500 0.006 0.000 2.902 132 R HA 0.285 4.626 4.340 0.001 0.000 0.258 132 R C -0.338 175.958 176.300 -0.007 0.000 1.071 132 R CA -0.872 55.139 56.100 -0.148 0.000 1.024 132 R CB 0.686 30.682 30.300 -0.506 0.000 1.184 132 R HN 0.583 nan 8.270 nan 0.000 0.492 133 D N -0.880 119.503 120.400 -0.028 0.000 2.411 133 D HA -0.032 4.609 4.640 0.001 0.000 0.251 133 D C 1.060 177.510 176.300 0.250 0.000 1.201 133 D CA -0.566 53.488 54.000 0.089 0.000 0.996 133 D CB 0.546 41.377 40.800 0.051 0.000 1.101 133 D HN 0.478 nan 8.370 nan 0.000 0.504 134 W N 0.558 121.921 121.300 0.105 0.000 2.302 134 W HA -0.319 4.342 4.660 0.001 0.000 0.320 134 W C 1.885 178.503 176.519 0.165 0.000 1.241 134 W CA 2.544 59.988 57.345 0.165 0.000 1.264 134 W CB -0.456 29.084 29.460 0.134 0.000 1.154 134 W HN 0.557 nan 8.180 nan 0.000 0.483 135 A N 0.114 123.097 122.820 0.271 0.000 1.940 135 A HA -0.218 4.103 4.320 0.001 0.000 0.219 135 A C 1.898 179.513 177.584 0.051 0.000 1.176 135 A CA 2.586 54.711 52.037 0.146 0.000 0.631 135 A CB -1.187 17.897 19.000 0.140 0.000 0.814 135 A HN 0.351 nan 8.150 nan 0.000 0.446 136 T N -1.791 112.782 114.554 0.032 0.000 2.770 136 T HA -0.079 4.272 4.350 0.001 0.000 0.263 136 T C 1.711 176.425 174.700 0.022 0.000 1.039 136 T CA 1.455 63.535 62.100 -0.034 0.000 1.142 136 T CB -0.415 68.319 68.868 -0.224 0.000 0.868 136 T HN 0.519 nan 8.240 nan 0.000 0.435 137 Y N 1.616 121.893 120.300 -0.039 0.000 2.352 137 Y HA -0.023 4.528 4.550 0.001 0.000 0.292 137 Y C 2.475 178.256 175.900 -0.199 0.000 1.136 137 Y CA 0.973 59.026 58.100 -0.077 0.000 1.227 137 Y CB -0.096 38.211 38.460 -0.255 0.000 0.991 137 Y HN 0.114 nan 8.280 nan 0.000 0.545 138 K N 0.663 120.958 120.400 -0.175 0.000 2.025 138 K HA -0.234 4.087 4.320 0.001 0.000 0.207 138 K C 2.057 178.619 176.600 -0.062 0.000 1.049 138 K CA 1.832 57.984 56.287 -0.226 0.000 0.933 138 K CB -0.150 32.267 32.500 -0.138 0.000 0.714 138 K HN 0.464 nan 8.250 nan 0.000 0.438 139 Q N -0.287 119.521 119.800 0.014 0.000 2.402 139 Q HA 0.133 4.474 4.340 0.001 0.000 0.206 139 Q C 0.211 176.247 176.000 0.059 0.000 0.919 139 Q CA 0.622 56.447 55.803 0.036 0.000 0.923 139 Q CB 0.604 29.366 28.738 0.040 0.000 1.048 139 Q HN 0.329 nan 8.270 nan 0.000 0.515 140 G N 0.994 109.873 108.800 0.132 0.000 2.619 140 G HA2 0.064 4.025 3.960 0.001 0.000 0.686 140 G HA3 0.064 4.025 3.960 0.001 0.000 0.686 140 G C -0.731 174.280 174.900 0.186 0.000 1.256 140 G CA -0.464 44.716 45.100 0.133 0.000 0.826 140 G HN 0.644 nan 8.290 nan 0.000 0.619 141 F N -1.635 118.315 119.950 -0.000 0.000 2.770 141 F HA 0.868 5.396 4.527 0.001 0.000 0.313 141 F C 0.596 176.379 175.800 -0.028 0.000 1.154 141 F CA 0.205 58.157 58.000 -0.079 0.000 0.923 141 F CB 0.981 39.859 39.000 -0.204 0.000 1.301 141 F HN 2.548 nan 8.300 nan 0.000 0.449 142 G N 0.773 109.659 108.800 0.143 0.000 2.384 142 G HA2 0.430 4.391 3.960 0.001 0.000 0.204 142 G HA3 0.430 4.391 3.960 0.001 0.000 0.204 142 G C -1.327 173.613 174.900 0.066 0.000 1.237 142 G CA -0.367 44.801 45.100 0.114 0.000 1.060 142 G HN 1.977 nan 8.290 nan 0.000 0.514 143 S N -1.195 114.566 115.700 0.102 0.000 2.571 143 S HA 0.618 5.089 4.470 0.001 0.000 0.284 143 S C 1.155 175.709 174.600 -0.076 0.000 1.128 143 S CA 0.103 58.290 58.200 -0.021 0.000 0.970 143 S CB 1.734 64.946 63.200 0.019 0.000 1.039 143 S HN 0.801 nan 8.310 nan 0.000 0.485 144 R N 2.037 122.285 120.500 -0.420 0.000 2.200 144 R HA -0.034 4.306 4.340 0.001 0.000 0.234 144 R C 0.993 177.209 176.300 -0.140 0.000 1.127 144 R CA 0.993 56.643 56.100 -0.750 0.000 0.989 144 R CB -0.326 29.108 30.300 -1.444 0.000 0.869 144 R HN 0.507 nan 8.270 nan 0.000 0.459 145 L N -0.966 120.215 121.223 -0.069 0.000 2.478 145 L HA 0.055 4.396 4.340 0.001 0.000 0.223 145 L C 1.350 178.307 176.870 0.146 0.000 1.140 145 L CA 1.191 56.059 54.840 0.048 0.000 0.842 145 L CB -0.440 41.623 42.059 0.007 0.000 0.953 145 L HN 0.251 nan 8.230 nan 0.000 0.452 146 G N -1.795 107.135 108.800 0.217 0.000 3.400 146 G HA2 0.230 4.191 3.960 0.001 0.000 0.167 146 G HA3 0.230 4.191 3.960 0.001 0.000 0.167 146 G C -0.727 174.389 174.900 0.360 0.000 1.196 146 G CA -0.458 44.786 45.100 0.240 0.000 1.174 146 G HN 0.146 nan 8.290 nan 0.000 0.681 147 E N -0.093 120.288 120.200 0.301 0.000 2.319 147 E HA 0.575 4.926 4.350 0.001 0.000 0.268 147 E C -1.030 175.839 176.600 0.448 0.000 1.050 147 E CA -0.244 56.350 56.400 0.324 0.000 0.878 147 E CB 1.489 31.417 29.700 0.380 0.000 1.066 147 E HN 0.502 nan 8.360 nan 0.000 0.406 148 F N -1.524 118.627 119.950 0.334 0.000 2.769 148 F HA 0.382 4.909 4.527 0.001 0.000 0.313 148 F C -2.110 173.769 175.800 0.131 0.000 1.146 148 F CA -1.287 56.752 58.000 0.064 0.000 0.934 148 F CB 0.969 40.009 39.000 0.066 0.000 1.283 148 F HN 0.527 nan 8.300 nan 0.000 0.443 149 W N 5.997 127.055 121.300 -0.403 0.000 2.532 149 W HA 0.397 5.058 4.660 0.001 0.000 0.321 149 W C -0.335 176.176 176.519 -0.014 0.000 1.037 149 W CA -0.933 56.272 57.345 -0.235 0.000 1.220 149 W CB 2.065 31.127 29.460 -0.663 0.000 1.361 149 W HN 0.888 nan 8.180 nan 0.000 0.468 150 L N 4.981 126.108 121.223 -0.160 0.000 2.353 150 L HA 0.056 4.397 4.340 0.001 0.000 0.220 150 L C 0.891 177.664 176.870 -0.162 0.000 1.133 150 L CA 1.920 56.728 54.840 -0.053 0.000 0.798 150 L CB -0.501 41.560 42.059 0.003 0.000 0.922 150 L HN 0.751 nan 8.230 nan 0.000 0.445 151 G N -0.682 107.932 108.800 -0.309 0.000 2.911 151 G HA2 -0.214 3.746 3.960 0.001 0.000 0.686 151 G HA3 -0.214 3.746 3.960 0.001 0.000 0.686 151 G C -0.004 174.806 174.900 -0.151 0.000 1.136 151 G CA -0.216 44.872 45.100 -0.019 0.000 0.764 151 G HN 0.122 nan 8.290 nan 0.000 0.626 152 N N 0.664 119.252 118.700 -0.187 0.000 2.244 152 N HA -0.062 4.679 4.740 0.001 0.000 0.183 152 N C 1.644 176.954 175.510 -0.332 0.000 1.016 152 N CA 1.428 54.131 53.050 -0.579 0.000 0.866 152 N CB -0.073 37.409 38.487 -1.674 0.000 0.980 152 N HN 0.630 nan 8.380 nan 0.000 0.430 153 D N 0.946 121.275 120.400 -0.119 0.000 2.097 153 D HA -0.078 4.563 4.640 0.001 0.000 0.195 153 D C 1.516 177.862 176.300 0.078 0.000 0.989 153 D CA 0.818 54.880 54.000 0.103 0.000 0.827 153 D CB -0.338 40.524 40.800 0.104 0.000 0.966 153 D HN 0.190 nan 8.370 nan 0.000 0.456 154 N N 0.481 119.175 118.700 -0.010 0.000 2.120 154 N HA -0.077 4.664 4.740 0.001 0.000 0.188 154 N C 2.062 177.538 175.510 -0.056 0.000 1.024 154 N CA 0.458 53.492 53.050 -0.027 0.000 0.852 154 N CB -0.223 38.235 38.487 -0.049 0.000 1.003 154 N HN 0.300 nan 8.380 nan 0.000 0.424 155 I N 0.313 120.805 120.570 -0.130 0.000 2.394 155 I HA -0.233 3.938 4.170 0.001 0.000 0.251 155 I C 2.419 178.490 176.117 -0.077 0.000 1.136 155 I CA 0.927 62.112 61.300 -0.191 0.000 1.425 155 I CB -0.346 37.395 38.000 -0.432 0.000 1.079 155 I HN 0.298 nan 8.210 nan 0.000 0.425 156 H N 1.706 120.735 119.070 -0.069 0.000 2.307 156 H HA -0.098 4.459 4.556 0.001 0.000 0.303 156 H C 2.287 177.611 175.328 -0.007 0.000 1.073 156 H CA 1.539 57.583 56.048 -0.007 0.000 1.338 156 H CB 0.169 29.993 29.762 0.104 0.000 1.389 156 H HN 0.272 nan 8.280 nan 0.000 0.503 157 A N 1.471 124.238 122.820 -0.088 0.000 1.971 157 A HA -0.186 4.135 4.320 0.001 0.000 0.222 157 A C 2.706 180.201 177.584 -0.149 0.000 1.182 157 A CA 1.769 53.729 52.037 -0.129 0.000 0.649 157 A CB -0.967 18.025 19.000 -0.013 0.000 0.818 157 A HN 0.485 nan 8.150 nan 0.000 0.458 158 L N -0.992 120.169 121.223 -0.103 0.000 2.270 158 L HA -0.049 4.292 4.340 0.001 0.000 0.210 158 L C 2.288 179.121 176.870 -0.062 0.000 1.104 158 L CA 1.549 56.356 54.840 -0.055 0.000 0.804 158 L CB -0.078 41.978 42.059 -0.005 0.000 0.937 158 L HN 0.652 nan 8.230 nan 0.000 0.450 159 T N -5.280 109.203 114.554 -0.118 0.000 3.040 159 T HA 0.281 4.632 4.350 0.001 0.000 0.266 159 T C 1.660 176.267 174.700 -0.154 0.000 1.005 159 T CA 0.361 62.405 62.100 -0.092 0.000 0.906 159 T CB 0.496 69.316 68.868 -0.080 0.000 1.082 159 T HN 0.114 nan 8.240 nan 0.000 0.531 160 A N 1.986 124.641 122.820 -0.275 0.000 1.986 160 A HA -0.147 4.173 4.320 0.001 0.000 0.220 160 A C 1.945 179.454 177.584 -0.125 0.000 1.171 160 A CA 1.309 53.167 52.037 -0.297 0.000 0.640 160 A CB -0.681 18.067 19.000 -0.419 0.000 0.811 160 A HN 0.605 nan 8.150 nan 0.000 0.451 161 Q N -0.947 118.798 119.800 -0.092 0.000 2.297 161 Q HA 0.367 4.708 4.340 0.001 0.000 0.265 161 Q C 0.996 176.978 176.000 -0.030 0.000 0.904 161 Q CA 0.271 56.045 55.803 -0.048 0.000 0.969 161 Q CB -0.300 28.415 28.738 -0.038 0.000 1.115 161 Q HN 0.714 nan 8.270 nan 0.000 0.433 162 G N 1.209 109.989 108.800 -0.035 0.000 2.393 162 G HA2 -0.364 3.597 3.960 0.001 0.000 0.304 162 G HA3 -0.364 3.597 3.960 0.001 0.000 0.304 162 G C 0.619 175.524 174.900 0.008 0.000 0.977 162 G CA 1.341 46.430 45.100 -0.017 0.000 0.803 162 G HN 0.511 nan 8.290 nan 0.000 0.511 163 T N -2.870 111.693 114.554 0.015 0.000 3.442 163 T HA 0.596 4.947 4.350 0.001 0.000 0.295 163 T C 0.241 174.967 174.700 0.042 0.000 1.007 163 T CA 0.458 62.574 62.100 0.026 0.000 0.962 163 T CB 0.421 69.293 68.868 0.007 0.000 1.187 163 T HN 0.912 nan 8.240 nan 0.000 0.490 164 S N 0.641 116.389 115.700 0.081 0.000 2.482 164 S HA 0.606 5.077 4.470 0.001 0.000 0.303 164 S C -0.489 174.232 174.600 0.203 0.000 1.091 164 S CA -1.065 57.206 58.200 0.118 0.000 1.057 164 S CB 1.655 64.933 63.200 0.130 0.000 1.031 164 S HN 0.478 nan 8.310 nan 0.000 0.485 165 E N 1.053 121.371 120.200 0.196 0.000 2.366 165 E HA 0.407 4.758 4.350 0.001 0.000 0.266 165 E C -0.887 175.957 176.600 0.407 0.000 1.051 165 E CA -0.791 55.785 56.400 0.293 0.000 0.884 165 E CB 0.686 30.561 29.700 0.293 0.000 1.006 165 E HN 0.425 nan 8.360 nan 0.000 0.417 166 L N 1.999 123.429 121.223 0.345 0.000 2.334 166 L HA 0.466 4.807 4.340 0.001 0.000 0.276 166 L C -0.837 176.107 176.870 0.122 0.000 1.014 166 L CA -0.345 54.591 54.840 0.160 0.000 0.815 166 L CB 1.337 43.398 42.059 0.003 0.000 1.268 166 L HN 0.496 nan 8.230 nan 0.000 0.428 167 R N 2.031 122.440 120.500 -0.152 0.000 2.604 167 R HA 0.644 4.985 4.340 0.001 0.000 0.281 167 R C -1.454 174.660 176.300 -0.311 0.000 1.020 167 R CA -0.453 55.456 56.100 -0.318 0.000 0.899 167 R CB 1.969 31.694 30.300 -0.959 0.000 1.205 167 R HN 0.739 nan 8.270 nan 0.000 0.450 168 T N 2.641 117.074 114.554 -0.202 0.000 2.786 168 T HA 0.313 4.664 4.350 0.001 0.000 0.283 168 T C -1.251 173.262 174.700 -0.312 0.000 0.992 168 T CA -0.636 61.299 62.100 -0.275 0.000 0.954 168 T CB 1.095 69.784 68.868 -0.298 0.000 0.934 168 T HN 0.372 nan 8.240 nan 0.000 0.440 169 D N 3.390 123.594 120.400 -0.327 0.000 2.391 169 D HA 0.511 5.152 4.640 0.001 0.000 0.245 169 D C -0.547 175.547 176.300 -0.342 0.000 1.069 169 D CA -0.286 53.550 54.000 -0.274 0.000 0.831 169 D CB 1.932 42.593 40.800 -0.231 0.000 1.204 169 D HN 0.345 nan 8.370 nan 0.000 0.503 170 L N 1.371 122.353 121.223 -0.402 0.000 2.370 170 L HA 0.668 5.009 4.340 0.001 0.000 0.266 170 L C -0.638 175.972 176.870 -0.433 0.000 1.002 170 L CA -1.082 53.405 54.840 -0.589 0.000 0.818 170 L CB 2.469 43.836 42.059 -1.152 0.000 1.325 170 L HN -0.020 nan 8.230 nan 0.000 0.418 171 V N 0.258 119.965 119.914 -0.346 0.000 2.733 171 V HA 0.309 4.430 4.120 0.001 0.000 0.306 171 V C -0.783 175.283 176.094 -0.046 0.000 1.084 171 V CA -0.825 61.280 62.300 -0.324 0.000 0.905 171 V CB 2.016 33.507 31.823 -0.553 0.000 1.010 171 V HN 0.877 nan 8.190 nan 0.000 0.424 172 D N 2.485 122.898 120.400 0.021 0.000 2.496 172 D HA 0.289 4.930 4.640 0.001 0.000 0.283 172 D C 0.314 176.564 176.300 -0.084 0.000 1.214 172 D CA -0.368 53.713 54.000 0.135 0.000 1.089 172 D CB 0.543 41.394 40.800 0.085 0.000 1.141 172 D HN 0.281 nan 8.370 nan 0.000 0.580 173 F N -1.528 118.526 119.950 0.172 0.000 2.664 173 F HA 0.275 4.803 4.527 0.001 0.000 0.303 173 F C 1.580 177.422 175.800 0.070 0.000 1.092 173 F CA -0.150 57.908 58.000 0.097 0.000 1.305 173 F CB 0.339 39.385 39.000 0.078 0.000 1.054 173 F HN 0.207 nan 8.300 nan 0.000 0.565 174 E N -0.324 119.976 120.200 0.167 0.000 2.481 174 E HA 0.019 4.370 4.350 0.001 0.000 0.198 174 E C -0.014 176.613 176.600 0.044 0.000 1.027 174 E CA 0.130 56.588 56.400 0.098 0.000 0.900 174 E CB 0.107 29.849 29.700 0.069 0.000 0.993 174 E HN 0.121 nan 8.360 nan 0.000 0.482 175 D N 0.157 120.545 120.400 -0.020 0.000 3.068 175 D HA -0.162 4.479 4.640 0.001 0.000 0.218 175 D C -1.054 175.220 176.300 -0.043 0.000 1.145 175 D CA 0.370 54.329 54.000 -0.068 0.000 0.896 175 D CB -0.935 39.900 40.800 0.057 0.000 1.105 175 D HN 0.152 nan 8.370 nan 0.000 0.423 176 N N 0.538 119.202 118.700 -0.060 0.000 2.488 176 N HA 0.213 4.954 4.740 0.001 0.000 0.274 176 N C -0.604 174.854 175.510 -0.086 0.000 1.111 176 N CA 0.238 53.293 53.050 0.009 0.000 0.974 176 N CB 0.381 38.872 38.487 0.008 0.000 1.089 176 N HN 0.189 nan 8.380 nan 0.000 0.465 177 Y N 1.284 121.578 120.300 -0.011 0.000 2.369 177 Y HA 0.248 4.798 4.550 0.001 0.000 0.337 177 Y C 0.429 176.322 175.900 -0.011 0.000 0.961 177 Y CA -0.570 57.511 58.100 -0.031 0.000 1.186 177 Y CB 1.043 39.479 38.460 -0.040 0.000 1.139 177 Y HN 0.224 nan 8.280 nan 0.000 0.494 178 Q N 3.896 123.720 119.800 0.039 0.000 2.377 178 Q HA 0.607 4.947 4.340 0.001 0.000 0.271 178 Q C -1.187 174.798 176.000 -0.026 0.000 1.077 178 Q CA -1.058 54.752 55.803 0.011 0.000 0.820 178 Q CB 2.647 31.324 28.738 -0.102 0.000 1.347 178 Q HN 0.618 nan 8.270 nan 0.000 0.444 179 F N -0.712 119.119 119.950 -0.199 0.000 2.640 179 F HA 0.962 5.490 4.527 0.001 0.000 0.324 179 F C -1.571 174.107 175.800 -0.203 0.000 1.077 179 F CA -1.420 56.428 58.000 -0.253 0.000 0.965 179 F CB 1.318 40.195 39.000 -0.205 0.000 1.351 179 F HN 0.539 nan 8.300 nan 0.000 0.487 180 A N 2.041 124.672 122.820 -0.317 0.000 2.488 180 A HA 0.656 4.977 4.320 0.001 0.000 0.295 180 A C -1.656 175.921 177.584 -0.011 0.000 1.045 180 A CA -0.836 51.052 52.037 -0.247 0.000 0.703 180 A CB 1.599 20.647 19.000 0.081 0.000 1.271 180 A HN 1.010 nan 8.150 nan 0.000 0.400 181 K N 1.572 121.859 120.400 -0.189 0.000 2.316 181 K HA 0.756 5.077 4.320 0.001 0.000 0.251 181 K C -1.867 174.503 176.600 -0.383 0.000 0.934 181 K CA -0.446 55.792 56.287 -0.081 0.000 0.802 181 K CB 1.218 33.745 32.500 0.045 0.000 1.171 181 K HN 0.653 nan 8.250 nan 0.000 0.426 182 Y N 1.602 121.965 120.300 0.106 0.000 2.446 182 Y HA 0.305 4.856 4.550 0.002 0.000 0.345 182 Y C 0.931 176.912 175.900 0.135 0.000 0.984 182 Y CA -1.067 57.117 58.100 0.141 0.000 1.058 182 Y CB 1.862 40.452 38.460 0.216 0.000 1.220 182 Y HN 0.655 nan 8.280 nan 0.000 0.455 183 R N 1.400 122.038 120.500 0.230 0.000 2.096 183 R HA -0.048 4.293 4.340 0.001 0.000 0.235 183 R C -0.203 176.210 176.300 0.189 0.000 1.127 183 R CA 1.440 57.640 56.100 0.167 0.000 0.968 183 R CB -0.019 30.351 30.300 0.116 0.000 0.861 183 R HN 0.662 nan 8.270 nan 0.000 0.440 184 S N -2.178 113.660 115.700 0.230 0.000 2.556 184 S HA 0.564 5.035 4.470 0.001 0.000 0.271 184 S C -1.180 173.585 174.600 0.276 0.000 1.135 184 S CA -0.957 57.367 58.200 0.208 0.000 0.858 184 S CB 1.568 64.843 63.200 0.126 0.000 1.114 184 S HN 0.177 nan 8.310 nan 0.000 0.468 185 F N 1.060 121.040 119.950 0.049 0.000 2.651 185 F HA 0.734 5.262 4.527 0.001 0.000 0.329 185 F C -1.254 174.525 175.800 -0.035 0.000 1.186 185 F CA -0.315 57.678 58.000 -0.011 0.000 1.046 185 F CB 1.396 40.413 39.000 0.028 0.000 1.296 185 F HN 0.949 nan 8.300 nan 0.000 0.497 186 K N 5.826 125.812 120.400 -0.690 0.000 2.501 186 K HA 0.714 5.035 4.320 0.001 0.000 0.252 186 K C -1.938 174.290 176.600 -0.620 0.000 0.934 186 K CA -0.919 55.053 56.287 -0.526 0.000 0.797 186 K CB 2.282 34.652 32.500 -0.217 0.000 1.270 186 K HN 0.619 nan 8.250 nan 0.000 0.431 187 V N 1.646 121.318 119.914 -0.404 0.000 2.495 187 V HA 0.868 4.989 4.120 0.001 0.000 0.298 187 V C -0.002 176.193 176.094 0.168 0.000 1.031 187 V CA -0.410 61.815 62.300 -0.124 0.000 0.871 187 V CB 1.080 32.911 31.823 0.013 0.000 0.988 187 V HN 0.942 nan 8.190 nan 0.000 0.432 188 A N 4.414 127.306 122.820 0.120 0.000 2.325 188 A HA 0.502 4.822 4.320 0.001 0.000 0.260 188 A C 0.384 177.850 177.584 -0.196 0.000 1.133 188 A CA 0.353 52.426 52.037 0.061 0.000 0.801 188 A CB -0.080 18.918 19.000 -0.004 0.000 1.092 188 A HN 1.245 nan 8.150 nan 0.000 0.504 189 D N -1.356 118.707 120.400 -0.561 0.000 2.451 189 D HA 0.067 4.708 4.640 0.001 0.000 0.259 189 D C 0.825 176.730 176.300 -0.657 0.000 1.201 189 D CA 0.012 53.553 54.000 -0.764 0.000 1.028 189 D CB 0.199 40.581 40.800 -0.696 0.000 1.095 189 D HN 0.668 nan 8.370 nan 0.000 0.539 190 E N -0.439 119.339 120.200 -0.703 0.000 2.118 190 E HA -0.253 4.098 4.350 0.001 0.000 0.195 190 E C 1.961 178.396 176.600 -0.275 0.000 0.992 190 E CA 1.363 57.364 56.400 -0.664 0.000 0.804 190 E CB -0.307 29.266 29.700 -0.212 0.000 0.741 190 E HN 0.540 nan 8.360 nan 0.000 0.458 191 A N 1.448 124.154 122.820 -0.190 0.000 1.917 191 A HA -0.195 4.126 4.320 0.001 0.000 0.219 191 A C 1.590 179.118 177.584 -0.094 0.000 1.182 191 A CA 1.765 53.740 52.037 -0.104 0.000 0.633 191 A CB -0.348 18.605 19.000 -0.079 0.000 0.819 191 A HN 0.316 nan 8.150 nan 0.000 0.448 192 E N 0.082 120.208 120.200 -0.123 0.000 2.335 192 E HA 0.154 4.505 4.350 0.001 0.000 0.191 192 E C -0.669 175.915 176.600 -0.027 0.000 1.077 192 E CA -0.152 56.212 56.400 -0.060 0.000 1.010 192 E CB -0.441 29.233 29.700 -0.042 0.000 1.141 192 E HN 0.604 nan 8.360 nan 0.000 0.452 193 K N 0.789 121.154 120.400 -0.058 0.000 3.730 193 K HA -0.234 4.087 4.320 0.001 0.000 0.276 193 K C -0.887 175.841 176.600 0.214 0.000 0.904 193 K CA 0.291 56.649 56.287 0.118 0.000 0.741 193 K CB -2.085 30.553 32.500 0.231 0.000 1.542 193 K HN 0.270 nan 8.250 nan 0.000 0.446 194 Y N -2.382 118.045 120.300 0.211 0.000 3.220 194 Y HA -0.355 4.195 4.550 0.001 0.000 0.214 194 Y C 1.046 177.138 175.900 0.320 0.000 1.166 194 Y CA 0.876 59.093 58.100 0.195 0.000 1.264 194 Y CB -1.860 36.668 38.460 0.113 0.000 1.324 194 Y HN 0.593 nan 8.280 nan 0.000 0.586 195 N N 1.217 120.077 118.700 0.266 0.000 2.293 195 N HA -0.007 4.734 4.740 0.001 0.000 0.253 195 N C -0.199 175.359 175.510 0.080 0.000 1.248 195 N CA 0.054 53.228 53.050 0.206 0.000 0.845 195 N CB 0.525 39.067 38.487 0.092 0.000 1.073 195 N HN 0.414 nan 8.380 nan 0.000 0.464 196 L N 4.771 125.958 121.223 -0.060 0.000 2.290 196 L HA 0.330 4.670 4.340 0.001 0.000 0.284 196 L C -0.917 175.788 176.870 -0.275 0.000 1.078 196 L CA -0.422 54.159 54.840 -0.431 0.000 0.815 196 L CB 1.071 42.587 42.059 -0.905 0.000 1.162 196 L HN 0.264 nan 8.230 nan 0.000 0.435 197 V N 6.763 126.496 119.914 -0.301 0.000 2.350 197 V HA 0.485 4.606 4.120 0.001 0.000 0.285 197 V C -0.499 175.495 176.094 -0.167 0.000 1.014 197 V CA -0.562 61.632 62.300 -0.177 0.000 0.831 197 V CB 1.288 33.040 31.823 -0.118 0.000 1.000 197 V HN 0.665 nan 8.190 nan 0.000 0.433 198 L N 4.573 125.749 121.223 -0.078 0.000 2.386 198 L HA 0.982 5.322 4.340 0.001 0.000 0.271 198 L C 0.431 177.357 176.870 0.093 0.000 0.993 198 L CA 0.338 55.184 54.840 0.011 0.000 0.819 198 L CB 1.961 44.004 42.059 -0.026 0.000 1.294 198 L HN 0.648 nan 8.230 nan 0.000 0.414 199 G N 2.272 111.173 108.800 0.169 0.000 2.736 199 G HA2 0.618 4.579 3.960 0.001 0.000 0.229 199 G HA3 0.618 4.579 3.960 0.001 0.000 0.229 199 G C -0.664 174.403 174.900 0.278 0.000 1.380 199 G CA -0.458 44.752 45.100 0.183 0.000 1.040 199 G HN 1.002 nan 8.290 nan 0.000 0.568 200 A N -0.745 122.205 122.820 0.216 0.000 2.584 200 A HA 0.286 4.607 4.320 0.001 0.000 0.239 200 A C -0.117 177.616 177.584 0.249 0.000 1.043 200 A CA -0.156 52.007 52.037 0.210 0.000 0.756 200 A CB -0.411 18.660 19.000 0.119 0.000 0.963 200 A HN 0.856 nan 8.150 nan 0.000 0.511 201 F N 4.276 124.281 119.950 0.091 0.000 2.519 201 F HA 0.268 4.795 4.527 0.001 0.000 0.375 201 F C 0.969 176.684 175.800 -0.143 0.000 1.084 201 F CA -0.005 57.884 58.000 -0.185 0.000 1.147 201 F CB 0.400 39.334 39.000 -0.109 0.000 1.088 201 F HN 0.260 nan 8.300 nan 0.000 0.555 202 V N 4.854 124.321 119.914 -0.745 0.000 2.446 202 V HA -0.007 4.114 4.120 0.001 0.000 0.244 202 V C 0.339 175.987 176.094 -0.744 0.000 1.039 202 V CA 1.752 63.743 62.300 -0.516 0.000 1.045 202 V CB -0.819 30.842 31.823 -0.270 0.000 0.681 202 V HN 0.892 nan 8.190 nan 0.000 0.459 203 E N -1.999 117.448 120.200 -1.255 0.000 2.360 203 E HA 0.453 4.804 4.350 0.001 0.000 0.273 203 E C -0.663 175.446 176.600 -0.819 0.000 1.225 203 E CA -0.316 55.515 56.400 -0.947 0.000 0.923 203 E CB 0.755 30.264 29.700 -0.319 0.000 1.337 203 E HN 0.465 nan 8.360 nan 0.000 0.405 204 G N -0.111 108.317 108.800 -0.620 0.000 2.308 204 G HA2 0.279 4.240 3.960 0.001 0.000 0.288 204 G HA3 0.279 4.240 3.960 0.001 0.000 0.288 204 G C 0.133 174.639 174.900 -0.657 0.000 1.722 204 G CA -0.083 44.250 45.100 -1.277 0.000 0.924 204 G HN 0.919 nan 8.290 nan 0.000 0.732 205 S N -0.005 115.243 115.700 -0.753 0.000 2.507 205 S HA 0.132 4.603 4.470 0.001 0.000 0.235 205 S C 2.207 176.718 174.600 -0.149 0.000 0.988 205 S CA 1.680 59.744 58.200 -0.227 0.000 0.944 205 S CB 0.263 63.439 63.200 -0.040 0.000 0.762 205 S HN 1.758 nan 8.310 nan 0.000 0.526 206 A N 1.220 123.902 122.820 -0.230 0.000 2.178 206 A HA 0.578 4.899 4.320 0.001 0.000 0.211 206 A C 1.293 178.971 177.584 0.157 0.000 1.157 206 A CA 0.368 52.318 52.037 -0.147 0.000 0.780 206 A CB -0.828 17.858 19.000 -0.523 0.000 0.828 206 A HN 1.449 nan 8.150 nan 0.000 0.476 207 G N -0.468 108.424 108.800 0.153 0.000 2.712 207 G HA2 -0.043 3.918 3.960 0.001 0.000 0.686 207 G HA3 -0.043 3.918 3.960 0.001 0.000 0.686 207 G C -0.841 174.153 174.900 0.157 0.000 1.321 207 G CA -0.157 45.021 45.100 0.129 0.000 0.813 207 G HN 0.344 nan 8.290 nan 0.000 0.599 208 D N 0.102 120.229 120.400 -0.454 0.000 2.344 208 D HA 0.476 5.117 4.640 0.001 0.000 0.253 208 D C 0.925 177.134 176.300 -0.152 0.000 1.255 208 D CA 0.400 54.166 54.000 -0.389 0.000 0.894 208 D CB 0.220 40.514 40.800 -0.843 0.000 1.067 208 D HN 0.375 nan 8.370 nan 0.000 0.492 209 S N 3.562 119.113 115.700 -0.248 0.000 2.661 209 S HA 0.147 4.618 4.470 0.001 0.000 0.245 209 S C 0.661 174.977 174.600 -0.474 0.000 1.117 209 S CA -0.479 57.319 58.200 -0.670 0.000 1.091 209 S CB 0.486 62.763 63.200 -1.539 0.000 0.887 209 S HN 0.435 nan 8.310 nan 0.000 0.491 210 L N 0.302 121.523 121.223 -0.003 0.000 2.806 210 L HA 0.322 4.663 4.340 0.001 0.000 0.242 210 L C 1.998 178.991 176.870 0.204 0.000 1.068 210 L CA 1.213 56.115 54.840 0.104 0.000 0.923 210 L CB -0.651 41.365 42.059 -0.072 0.000 1.364 210 L HN 0.167 nan 8.230 nan 0.000 0.511 211 T N -0.152 114.549 114.554 0.244 0.000 2.778 211 T HA -0.240 4.111 4.350 0.001 0.000 0.269 211 T C 1.642 176.459 174.700 0.195 0.000 1.050 211 T CA 2.125 64.355 62.100 0.217 0.000 1.137 211 T CB -0.478 68.528 68.868 0.231 0.000 0.860 211 T HN 0.328 nan 8.240 nan 0.000 0.468 212 F N 1.397 121.403 119.950 0.093 0.000 2.184 212 F HA -0.210 4.318 4.527 0.001 0.000 0.301 212 F C 2.003 177.797 175.800 -0.010 0.000 1.076 212 F CA 1.537 59.550 58.000 0.021 0.000 1.295 212 F CB -0.090 38.899 39.000 -0.018 0.000 1.026 212 F HN 0.380 nan 8.300 nan 0.000 0.494 213 H N -0.815 118.351 119.070 0.159 0.000 2.507 213 H HA 0.112 4.668 4.556 0.001 0.000 0.294 213 H C 0.040 175.366 175.328 -0.002 0.000 1.064 213 H CA -0.325 55.797 56.048 0.123 0.000 1.138 213 H CB -0.602 29.335 29.762 0.292 0.000 1.515 213 H HN 0.174 nan 8.280 nan 0.000 0.547 214 N N 1.628 120.353 118.700 0.041 0.000 2.441 214 N HA -0.116 4.625 4.740 0.001 0.000 0.251 214 N C 0.755 176.247 175.510 -0.030 0.000 1.242 214 N CA 0.443 53.480 53.050 -0.022 0.000 0.898 214 N CB 0.343 38.824 38.487 -0.010 0.000 1.100 214 N HN 0.105 nan 8.380 nan 0.000 0.443 215 N N -0.146 118.533 118.700 -0.035 0.000 2.800 215 N HA -0.187 4.554 4.740 0.001 0.000 0.250 215 N C -1.440 174.098 175.510 0.047 0.000 1.078 215 N CA 0.740 53.786 53.050 -0.006 0.000 0.804 215 N CB -0.708 37.770 38.487 -0.014 0.000 1.135 215 N HN 0.584 nan 8.380 nan 0.000 0.565 216 Q N -0.211 119.651 119.800 0.103 0.000 2.266 216 Q HA 0.510 4.851 4.340 0.001 0.000 0.261 216 Q C 0.076 176.279 176.000 0.337 0.000 0.985 216 Q CA -0.352 55.573 55.803 0.203 0.000 0.873 216 Q CB 1.662 30.559 28.738 0.265 0.000 1.306 216 Q HN 0.167 nan 8.270 nan 0.000 0.447 217 S N 0.722 116.607 115.700 0.309 0.000 2.645 217 S HA 0.421 4.892 4.470 0.001 0.000 0.266 217 S C -0.498 174.374 174.600 0.454 0.000 1.258 217 S CA -0.454 57.972 58.200 0.377 0.000 0.990 217 S CB 0.326 63.683 63.200 0.263 0.000 0.967 217 S HN 0.444 nan 8.310 nan 0.000 0.556 218 F N 1.360 121.495 119.950 0.308 0.000 2.385 218 F HA 0.505 5.032 4.527 0.001 0.000 0.336 218 F C 0.150 176.109 175.800 0.265 0.000 1.100 218 F CA -0.060 57.941 58.000 0.000 0.000 1.116 218 F CB 0.867 39.754 39.000 -0.187 0.000 1.166 218 F HN 0.366 nan 8.300 nan 0.000 0.511 219 S N 2.359 117.894 115.700 -0.275 0.000 2.542 219 S HA 0.662 5.133 4.470 0.001 0.000 0.293 219 S C -0.538 174.018 174.600 -0.074 0.000 1.089 219 S CA -0.683 57.568 58.200 0.086 0.000 0.961 219 S CB 1.862 65.173 63.200 0.185 0.000 1.062 219 S HN 0.807 nan 8.310 nan 0.000 0.483 220 T N -1.371 113.311 114.554 0.213 0.000 2.910 220 T HA 0.448 4.799 4.350 0.001 0.000 0.287 220 T C 1.149 175.920 174.700 0.118 0.000 1.050 220 T CA -1.029 61.144 62.100 0.121 0.000 1.011 220 T CB 1.122 70.144 68.868 0.257 0.000 1.195 220 T HN 0.586 nan 8.240 nan 0.000 0.540 221 K N 0.662 121.086 120.400 0.039 0.000 2.113 221 K HA -0.196 4.125 4.320 0.001 0.000 0.208 221 K C 0.897 177.510 176.600 0.022 0.000 1.047 221 K CA 2.283 58.576 56.287 0.010 0.000 0.928 221 K CB -0.604 31.774 32.500 -0.203 0.000 0.716 221 K HN 0.763 nan 8.250 nan 0.000 0.446 222 D N -0.083 120.338 120.400 0.034 0.000 2.369 222 D HA -0.038 4.603 4.640 0.001 0.000 0.211 222 D C 0.013 176.319 176.300 0.010 0.000 1.077 222 D CA 0.010 54.025 54.000 0.024 0.000 0.842 222 D CB 0.198 41.016 40.800 0.030 0.000 0.947 222 D HN 0.368 nan 8.370 nan 0.000 0.509 223 Q N 0.897 120.715 119.800 0.030 0.000 2.589 223 Q HA 0.141 4.482 4.340 0.001 0.000 0.245 223 Q C -1.722 174.266 176.000 -0.020 0.000 0.931 223 Q CA -0.560 55.191 55.803 -0.087 0.000 0.730 223 Q CB 1.150 29.667 28.738 -0.367 0.000 1.315 223 Q HN -0.140 nan 8.270 nan 0.000 0.469 224 D N 2.598 122.988 120.400 -0.017 0.000 2.336 224 D HA 0.141 4.782 4.640 0.001 0.000 0.249 224 D C -0.345 175.966 176.300 0.017 0.000 1.213 224 D CA 0.126 54.143 54.000 0.027 0.000 0.870 224 D CB 0.741 41.554 40.800 0.021 0.000 1.076 224 D HN 0.499 nan 8.370 nan 0.000 0.483 225 N N 2.888 121.629 118.700 0.068 0.000 2.299 225 N HA 0.066 4.806 4.740 0.001 0.000 0.246 225 N C -0.520 175.061 175.510 0.118 0.000 1.254 225 N CA -0.352 52.742 53.050 0.074 0.000 0.879 225 N CB 0.608 39.153 38.487 0.096 0.000 1.214 225 N HN 0.509 nan 8.380 nan 0.000 0.510 226 D N -0.602 119.876 120.400 0.130 0.000 2.506 226 D HA 0.182 4.822 4.640 0.001 0.000 0.272 226 D C 0.744 177.107 176.300 0.104 0.000 1.214 226 D CA -0.499 53.594 54.000 0.156 0.000 1.067 226 D CB 0.880 41.803 40.800 0.204 0.000 1.117 226 D HN -0.114 nan 8.370 nan 0.000 0.578 227 L N -0.557 120.727 121.223 0.102 0.000 2.912 227 L HA 0.272 4.613 4.340 0.001 0.000 0.240 227 L C 0.374 177.282 176.870 0.063 0.000 1.262 227 L CA -0.272 54.608 54.840 0.065 0.000 1.058 227 L CB -0.823 41.262 42.059 0.044 0.000 1.383 227 L HN 0.388 nan 8.230 nan 0.000 0.512 228 N N 0.559 119.301 118.700 0.071 0.000 2.442 228 N HA 0.071 4.812 4.740 0.001 0.000 0.274 228 N C 1.168 176.704 175.510 0.043 0.000 1.002 228 N CA 0.018 53.105 53.050 0.062 0.000 0.910 228 N CB 1.916 40.450 38.487 0.077 0.000 1.244 228 N HN 0.117 nan 8.380 nan 0.000 0.492 229 T N -0.068 114.505 114.554 0.033 0.000 2.932 229 T HA -0.076 4.275 4.350 0.001 0.000 0.269 229 T C 0.990 175.699 174.700 0.016 0.000 1.131 229 T CA 0.984 63.097 62.100 0.021 0.000 1.107 229 T CB -0.122 68.755 68.868 0.015 0.000 0.824 229 T HN 0.476 nan 8.240 nan 0.000 0.552 230 G N 0.208 109.020 108.800 0.021 0.000 3.016 230 G HA2 0.510 4.471 3.960 0.001 0.000 0.270 230 G HA3 0.510 4.471 3.960 0.001 0.000 0.270 230 G C -1.203 173.706 174.900 0.016 0.000 1.352 230 G CA -1.244 43.863 45.100 0.011 0.000 1.060 230 G HN 0.392 nan 8.290 nan 0.000 0.538 231 N N -0.704 117.997 118.700 0.002 0.000 2.527 231 N HA 0.207 4.948 4.740 0.001 0.000 0.236 231 N C 1.106 176.603 175.510 -0.021 0.000 0.999 231 N CA -0.767 52.286 53.050 0.006 0.000 0.935 231 N CB 0.615 39.110 38.487 0.014 0.000 1.132 231 N HN 0.323 nan 8.380 nan 0.000 0.511 232 c N 2.430 121.003 118.600 -0.044 0.000 2.425 232 c HA -0.115 4.456 4.570 0.001 0.000 0.277 232 c C 2.670 176.566 174.090 -0.323 0.000 1.280 232 c CA 1.016 57.238 56.329 -0.178 0.000 1.744 232 c CB -1.310 40.950 42.510 -0.418 0.000 1.989 232 c HN 0.906 nan 8.230 nan 0.000 0.491 233 A N 0.123 122.842 122.820 -0.168 0.000 1.969 233 A HA -0.037 4.284 4.320 0.001 0.000 0.218 233 A C 2.268 179.971 177.584 0.199 0.000 1.169 233 A CA 1.863 53.976 52.037 0.126 0.000 0.635 233 A CB -0.533 18.640 19.000 0.288 0.000 0.810 233 A HN 0.381 nan 8.150 nan 0.000 0.445 234 V N -0.300 119.681 119.914 0.113 0.000 2.255 234 V HA -0.283 3.837 4.120 0.001 0.000 0.243 234 V C 2.593 178.633 176.094 -0.089 0.000 1.038 234 V CA 2.178 64.543 62.300 0.107 0.000 1.008 234 V CB -0.701 31.165 31.823 0.071 0.000 0.645 234 V HN 0.573 nan 8.190 nan 0.000 0.449 235 M N -0.931 118.542 119.600 -0.211 0.000 2.106 235 M HA -0.206 4.274 4.480 0.001 0.000 0.259 235 M C 1.511 177.368 176.300 -0.737 0.000 1.068 235 M CA 2.234 57.216 55.300 -0.531 0.000 1.100 235 M CB -0.259 31.901 32.600 -0.734 0.000 1.351 235 M HN 0.341 nan 8.290 nan 0.000 0.404 236 F N -0.310 119.576 119.950 -0.106 0.000 2.654 236 F HA 0.192 4.720 4.527 0.002 0.000 0.303 236 F C 0.371 176.129 175.800 -0.071 0.000 1.099 236 F CA -0.418 57.541 58.000 -0.069 0.000 1.270 236 F CB -0.135 38.867 39.000 0.002 0.000 1.024 236 F HN 0.098 nan 8.300 nan 0.000 0.548 237 Q N 0.553 120.322 119.800 -0.052 0.000 2.431 237 Q HA -0.187 4.154 4.340 0.001 0.000 0.344 237 Q C 0.499 176.527 176.000 0.046 0.000 1.384 237 Q CA 0.700 56.343 55.803 -0.267 0.000 0.984 237 Q CB -1.887 26.581 28.738 -0.449 0.000 1.204 237 Q HN 0.660 nan 8.270 nan 0.000 0.392 238 G N -0.977 108.018 108.800 0.325 0.000 2.827 238 G HA2 0.861 4.822 3.960 0.001 0.000 0.202 238 G HA3 0.861 4.822 3.960 0.001 0.000 0.202 238 G C -1.749 173.343 174.900 0.319 0.000 1.185 238 G CA -0.015 45.295 45.100 0.349 0.000 0.920 238 G HN 0.793 nan 8.290 nan 0.000 0.550 239 A N -1.454 121.393 122.820 0.044 0.000 2.582 239 A HA 0.709 5.030 4.320 0.001 0.000 0.297 239 A C -1.678 175.420 177.584 -0.810 0.000 1.059 239 A CA -0.193 51.562 52.037 -0.471 0.000 0.705 239 A CB 0.830 19.247 19.000 -0.972 0.000 1.279 239 A HN 1.616 nan 8.150 nan 0.000 0.404 240 W N 1.887 122.045 121.300 -1.904 0.000 3.131 240 W HA 0.216 4.876 4.660 0.001 0.000 0.346 240 W C -1.401 174.299 176.519 -1.365 0.000 0.986 240 W CA -0.695 55.661 57.345 -1.648 0.000 1.016 240 W CB 0.495 29.083 29.460 -1.452 0.000 1.466 240 W HN 0.788 nan 8.180 nan 0.000 0.546 241 W N 4.146 125.017 121.300 -0.715 0.000 1.317 241 W HA 0.091 4.752 4.660 0.002 0.000 0.492 241 W C -0.352 176.298 176.519 0.218 0.000 0.581 241 W CA -0.042 57.189 57.345 -0.191 0.000 2.503 241 W CB -1.292 28.079 29.460 -0.149 0.000 1.157 241 W HN 0.029 nan 8.180 nan 0.000 0.299 242 Y N 1.530 122.065 120.300 0.391 0.000 2.610 242 Y HA -0.093 4.458 4.550 0.001 0.000 0.332 242 Y C 1.561 177.646 175.900 0.307 0.000 1.201 242 Y CA 0.582 58.949 58.100 0.444 0.000 1.465 242 Y CB 0.699 39.322 38.460 0.272 0.000 1.283 242 Y HN 0.148 nan 8.280 nan 0.000 0.563 243 K N 1.510 122.169 120.400 0.430 0.000 2.274 243 K HA 0.117 4.438 4.320 0.001 0.000 0.219 243 K C 0.490 177.196 176.600 0.177 0.000 1.058 243 K CA 0.619 57.019 56.287 0.187 0.000 0.920 243 K CB 0.338 32.802 32.500 -0.060 0.000 1.124 243 K HN 0.802 nan 8.250 nan 0.000 0.464 244 N N -0.832 117.995 118.700 0.211 0.000 2.330 244 N HA 0.111 4.852 4.740 0.001 0.000 0.249 244 N C -0.118 175.473 175.510 0.134 0.000 1.413 244 N CA -0.335 52.812 53.050 0.160 0.000 0.817 244 N CB 0.682 39.247 38.487 0.131 0.000 1.362 244 N HN 0.196 nan 8.380 nan 0.000 0.499 245 c N -0.321 118.311 118.600 0.054 0.000 2.341 245 c HA 0.298 4.869 4.570 0.001 0.000 0.372 245 c C 0.352 174.630 174.090 0.313 0.000 1.430 245 c CA 0.112 56.502 56.329 0.100 0.000 2.316 245 c CB -0.342 42.118 42.510 -0.082 0.000 2.416 245 c HN 0.554 nan 8.230 nan 0.000 0.583 246 H N -0.950 118.167 119.070 0.079 0.000 3.037 246 H HA 0.306 4.863 4.556 0.001 0.000 0.355 246 H C -0.605 174.748 175.328 0.042 0.000 1.263 246 H CA 0.215 56.445 56.048 0.303 0.000 1.129 246 H CB 0.993 30.976 29.762 0.369 0.000 1.861 246 H HN 0.095 nan 8.280 nan 0.000 0.546 247 T N -0.768 114.051 114.554 0.442 0.000 3.040 247 T HA 0.226 4.577 4.350 0.001 0.000 0.266 247 T C 0.230 174.954 174.700 0.040 0.000 1.005 247 T CA 0.286 62.413 62.100 0.044 0.000 0.906 247 T CB -0.183 68.494 68.868 -0.318 0.000 1.082 247 T HN 0.681 nan 8.240 nan 0.000 0.531 248 S N 0.862 116.641 115.700 0.132 0.000 2.541 248 S HA 0.695 5.166 4.470 0.001 0.000 0.271 248 S C -1.143 172.884 174.600 -0.955 0.000 1.133 248 S CA -0.853 57.130 58.200 -0.362 0.000 0.876 248 S CB 1.908 64.855 63.200 -0.420 0.000 1.105 248 S HN 0.045 nan 8.310 nan 0.000 0.470 249 N N 1.067 119.142 118.700 -1.042 0.000 2.636 249 N HA 0.265 5.006 4.740 0.001 0.000 0.287 249 N C -0.145 174.837 175.510 -0.881 0.000 1.817 249 N CA -0.289 52.023 53.050 -1.230 0.000 0.842 249 N CB 0.073 37.944 38.487 -1.027 0.000 1.353 249 N HN 0.482 nan 8.380 nan 0.000 0.500 250 L N 0.112 120.652 121.223 -1.138 0.000 2.456 250 L HA 0.158 4.499 4.340 0.001 0.000 0.224 250 L C 1.032 177.774 176.870 -0.213 0.000 1.148 250 L CA 0.986 55.575 54.840 -0.417 0.000 0.825 250 L CB -0.498 41.525 42.059 -0.060 0.000 0.937 250 L HN 0.334 nan 8.230 nan 0.000 0.450 251 N N -0.449 118.124 118.700 -0.212 0.000 2.276 251 N HA 0.118 4.858 4.740 0.001 0.000 0.212 251 N C 0.898 176.447 175.510 0.065 0.000 1.127 251 N CA 0.321 53.402 53.050 0.051 0.000 0.834 251 N CB 0.369 39.040 38.487 0.307 0.000 1.014 251 N HN 0.233 nan 8.380 nan 0.000 0.491 252 G N -0.031 108.732 108.800 -0.063 0.000 2.553 252 G HA2 0.204 4.164 3.960 0.001 0.000 0.278 252 G HA3 0.204 4.164 3.960 0.001 0.000 0.278 252 G C 0.218 175.133 174.900 0.025 0.000 1.349 252 G CA -0.515 44.579 45.100 -0.009 0.000 1.037 252 G HN 0.114 nan 8.290 nan 0.000 0.508 253 R N -1.072 119.420 120.500 -0.012 0.000 2.490 253 R HA 0.049 4.390 4.340 0.001 0.000 0.280 253 R C -0.913 175.399 176.300 0.020 0.000 1.077 253 R CA -0.369 55.744 56.100 0.021 0.000 1.065 253 R CB 0.860 31.134 30.300 -0.043 0.000 1.003 253 R HN 0.516 nan 8.270 nan 0.000 0.470 254 Y N 3.668 123.965 120.300 -0.005 0.000 2.517 254 Y HA 0.006 4.557 4.550 0.002 0.000 0.341 254 Y C 0.940 176.831 175.900 -0.015 0.000 1.247 254 Y CA 0.228 58.334 58.100 0.010 0.000 1.774 254 Y CB -0.239 38.254 38.460 0.056 0.000 1.641 254 Y HN 0.525 nan 8.280 nan 0.000 0.457 255 L N 3.358 124.469 121.223 -0.186 0.000 2.558 255 L HA 0.112 4.452 4.340 0.001 0.000 0.225 255 L C 0.830 177.571 176.870 -0.216 0.000 1.128 255 L CA 0.212 54.943 54.840 -0.182 0.000 0.868 255 L CB -0.166 41.702 42.059 -0.319 0.000 1.006 255 L HN 0.502 nan 8.230 nan 0.000 0.454 256 R N 0.477 120.770 120.500 -0.346 0.000 3.157 256 R HA -0.129 4.212 4.340 0.001 0.000 0.259 256 R C 0.516 176.311 176.300 -0.842 0.000 1.018 256 R CA 0.162 55.948 56.100 -0.523 0.000 0.678 256 R CB -1.823 28.264 30.300 -0.354 0.000 1.225 256 R HN 0.625 nan 8.270 nan 0.000 0.408 257 G N -0.964 107.380 108.800 -0.759 0.000 2.516 257 G HA2 -0.285 3.676 3.960 0.001 0.000 0.220 257 G HA3 -0.285 3.676 3.960 0.001 0.000 0.220 257 G C -0.329 174.003 174.900 -0.947 0.000 1.165 257 G CA -0.262 44.156 45.100 -1.137 0.000 1.013 257 G HN 0.254 nan 8.290 nan 0.000 0.590 258 T N 1.903 116.102 114.554 -0.591 0.000 2.870 258 T HA 0.569 4.919 4.350 0.001 0.000 0.300 258 T C 0.067 174.651 174.700 -0.192 0.000 0.989 258 T CA 1.120 63.031 62.100 -0.314 0.000 1.139 258 T CB 0.604 69.403 68.868 -0.116 0.000 0.920 258 T HN 1.091 nan 8.240 nan 0.000 0.537 259 H N -0.662 118.333 119.070 -0.124 0.000 2.717 259 H HA 0.662 5.219 4.556 0.002 0.000 0.366 259 H C 1.046 176.365 175.328 -0.015 0.000 1.132 259 H CA -1.047 54.952 56.048 -0.082 0.000 1.180 259 H CB 0.976 30.682 29.762 -0.094 0.000 1.678 259 H HN 0.475 nan 8.280 nan 0.000 0.537 260 G N 1.386 110.255 108.800 0.116 0.000 2.414 260 G HA2 -0.167 3.794 3.960 0.001 0.000 0.215 260 G HA3 -0.167 3.794 3.960 0.001 0.000 0.215 260 G C 0.259 175.264 174.900 0.175 0.000 1.188 260 G CA 0.427 45.585 45.100 0.095 0.000 0.783 260 G HN 0.885 nan 8.290 nan 0.000 0.537 261 S N -0.062 115.759 115.700 0.201 0.000 2.554 261 S HA 0.106 4.576 4.470 0.001 0.000 0.290 261 S C -0.322 174.486 174.600 0.347 0.000 1.309 261 S CA -0.589 57.731 58.200 0.199 0.000 1.047 261 S CB 0.578 63.823 63.200 0.076 0.000 0.828 261 S HN 0.242 nan 8.310 nan 0.000 0.509 262 F N 3.066 123.084 119.950 0.113 0.000 2.413 262 F HA 0.497 5.025 4.527 0.001 0.000 0.359 262 F C 1.034 176.987 175.800 0.255 0.000 1.122 262 F CA -0.455 57.629 58.000 0.141 0.000 1.160 262 F CB -0.211 38.815 39.000 0.044 0.000 1.146 262 F HN 1.138 nan 8.300 nan 0.000 0.514 263 A N 4.173 126.878 122.820 -0.191 0.000 2.816 263 A HA -0.341 3.980 4.320 0.001 0.000 0.270 263 A C 0.891 178.651 177.584 0.293 0.000 1.413 263 A CA 1.398 53.364 52.037 -0.118 0.000 0.866 263 A CB -2.684 15.711 19.000 -1.007 0.000 1.032 263 A HN 0.940 nan 8.150 nan 0.000 0.642 264 N N -0.046 118.757 118.700 0.172 0.000 2.273 264 N HA 0.394 5.134 4.740 0.001 0.000 0.231 264 N C 0.511 175.955 175.510 -0.110 0.000 1.134 264 N CA 0.786 53.880 53.050 0.073 0.000 0.856 264 N CB -0.268 38.199 38.487 -0.034 0.000 1.068 264 N HN 0.797 nan 8.380 nan 0.000 0.510 265 G N -0.037 108.684 108.800 -0.132 0.000 2.753 265 G HA2 0.543 4.504 3.960 0.001 0.000 0.285 265 G HA3 0.543 4.504 3.960 0.001 0.000 0.285 265 G C -0.332 174.525 174.900 -0.071 0.000 1.344 265 G CA -0.968 44.021 45.100 -0.185 0.000 1.050 265 G HN 0.212 nan 8.290 nan 0.000 0.532 266 I N 2.317 122.856 120.570 -0.051 0.000 2.472 266 I HA 0.063 4.234 4.170 0.001 0.000 0.305 266 I C -0.416 175.780 176.117 0.132 0.000 1.196 266 I CA -0.155 61.141 61.300 -0.006 0.000 1.613 266 I CB -0.810 37.195 38.000 0.007 0.000 1.501 266 I HN 0.126 nan 8.210 nan 0.000 0.754 267 N N 5.372 124.110 118.700 0.064 0.000 2.361 267 N HA 0.362 5.103 4.740 0.001 0.000 0.302 267 N C -1.293 174.339 175.510 0.203 0.000 1.074 267 N CA -0.502 52.643 53.050 0.159 0.000 0.850 267 N CB 2.548 41.122 38.487 0.145 0.000 1.228 267 N HN 0.479 nan 8.380 nan 0.000 0.491 268 W N 3.280 124.640 121.300 0.101 0.000 2.587 268 W HA 0.230 4.890 4.660 0.001 0.000 0.324 268 W C 0.734 177.222 176.519 -0.053 0.000 1.008 268 W CA -0.584 56.793 57.345 0.053 0.000 1.265 268 W CB 1.260 30.808 29.460 0.146 0.000 1.328 268 W HN 0.649 nan 8.180 nan 0.000 0.432 269 K N 1.943 122.148 120.400 -0.325 0.000 2.032 269 K HA -0.181 4.139 4.320 0.001 0.000 0.209 269 K C 1.745 178.200 176.600 -0.242 0.000 1.048 269 K CA 2.302 58.301 56.287 -0.479 0.000 0.927 269 K CB -0.093 31.971 32.500 -0.727 0.000 0.712 269 K HN 0.416 nan 8.250 nan 0.000 0.441 270 S N -0.828 114.781 115.700 -0.150 0.000 2.561 270 S HA 0.043 4.514 4.470 0.001 0.000 0.225 270 S C 1.465 176.169 174.600 0.173 0.000 0.977 270 S CA 0.272 58.472 58.200 -0.000 0.000 0.926 270 S CB 0.163 63.362 63.200 -0.002 0.000 0.769 270 S HN 0.408 nan 8.310 nan 0.000 0.533 271 G N 2.168 111.204 108.800 0.393 0.000 2.832 271 G HA2 0.185 4.146 3.960 0.001 0.000 0.187 271 G HA3 0.185 4.146 3.960 0.001 0.000 0.187 271 G C 0.797 175.778 174.900 0.135 0.000 1.817 271 G CA -0.293 45.017 45.100 0.350 0.000 0.896 271 G HN 0.316 nan 8.290 nan 0.000 0.453 272 K N 1.154 121.599 120.400 0.075 0.000 2.387 272 K HA 0.318 4.639 4.320 0.001 0.000 0.198 272 K C 0.970 177.496 176.600 -0.123 0.000 1.022 272 K CA 0.593 56.762 56.287 -0.197 0.000 1.128 272 K CB 0.154 32.253 32.500 -0.668 0.000 0.853 272 K HN 0.842 nan 8.250 nan 0.000 0.523 273 G N 0.705 109.465 108.800 -0.067 0.000 2.610 273 G HA2 -0.275 3.685 3.960 0.001 0.000 0.304 273 G HA3 -0.275 3.685 3.960 0.001 0.000 0.304 273 G C -0.188 174.647 174.900 -0.107 0.000 1.309 273 G CA -0.656 44.370 45.100 -0.123 0.000 0.906 273 G HN 0.078 nan 8.290 nan 0.000 0.521 274 Y N 1.082 121.374 120.300 -0.013 0.000 2.490 274 Y HA 0.259 4.810 4.550 0.002 0.000 0.281 274 Y C 2.219 178.080 175.900 -0.066 0.000 1.174 274 Y CA 0.798 58.863 58.100 -0.058 0.000 1.295 274 Y CB 0.421 38.799 38.460 -0.137 0.000 1.062 274 Y HN 0.415 nan 8.280 nan 0.000 0.522 275 N N -1.207 117.479 118.700 -0.024 0.000 2.299 275 N HA 0.012 4.753 4.740 0.001 0.000 0.246 275 N C -1.395 173.743 175.510 -0.620 0.000 1.254 275 N CA 0.129 52.928 53.050 -0.418 0.000 0.879 275 N CB 0.698 39.094 38.487 -0.152 0.000 1.214 275 N HN 0.135 nan 8.380 nan 0.000 0.510 276 Y N 0.769 120.804 120.300 -0.441 0.000 2.386 276 Y HA 0.336 4.887 4.550 0.002 0.000 0.334 276 Y C -0.874 174.934 175.900 -0.152 0.000 1.002 276 Y CA -0.841 57.075 58.100 -0.308 0.000 1.068 276 Y CB 1.636 39.916 38.460 -0.300 0.000 1.203 276 Y HN -0.194 nan 8.280 nan 0.000 0.443 277 S N 6.235 121.771 115.700 -0.273 0.000 2.498 277 S HA 0.432 4.903 4.470 0.001 0.000 0.324 277 S C -1.052 173.474 174.600 -0.123 0.000 1.071 277 S CA -0.361 57.781 58.200 -0.096 0.000 1.113 277 S CB -0.101 63.039 63.200 -0.101 0.000 0.976 277 S HN 0.586 nan 8.310 nan 0.000 0.462 278 Y N 3.268 123.622 120.300 0.090 0.000 2.757 278 Y HA 0.018 4.569 4.550 0.001 0.000 0.344 278 Y C 1.811 177.622 175.900 -0.148 0.000 1.263 278 Y CA 0.532 58.675 58.100 0.072 0.000 1.493 278 Y CB 0.579 39.031 38.460 -0.013 0.000 1.342 278 Y HN 0.686 nan 8.280 nan 0.000 0.627 279 K N 0.551 120.810 120.400 -0.235 0.000 2.116 279 K HA 0.088 4.409 4.320 0.001 0.000 0.203 279 K C -0.546 175.981 176.600 -0.122 0.000 1.052 279 K CA 0.840 56.746 56.287 -0.635 0.000 0.952 279 K CB 0.229 31.819 32.500 -1.517 0.000 0.729 279 K HN 0.420 nan 8.250 nan 0.000 0.446 280 V N 0.243 120.090 119.914 -0.112 0.000 2.841 280 V HA 0.310 4.431 4.120 0.001 0.000 0.310 280 V C -1.224 174.795 176.094 -0.125 0.000 1.090 280 V CA -0.880 61.372 62.300 -0.080 0.000 0.930 280 V CB 1.787 33.523 31.823 -0.144 0.000 1.014 280 V HN 0.181 nan 8.190 nan 0.000 0.425 281 S N 3.536 119.165 115.700 -0.119 0.000 2.572 281 S HA 0.688 5.158 4.470 0.001 0.000 0.274 281 S C -1.392 173.092 174.600 -0.192 0.000 1.150 281 S CA -0.567 57.523 58.200 -0.184 0.000 0.944 281 S CB 1.693 64.813 63.200 -0.133 0.000 1.071 281 S HN 0.792 nan 8.310 nan 0.000 0.479 282 E N 3.408 123.463 120.200 -0.241 0.000 2.275 282 E HA 0.459 4.810 4.350 0.001 0.000 0.270 282 E C -1.178 175.207 176.600 -0.358 0.000 0.882 282 E CA -0.558 55.670 56.400 -0.287 0.000 0.758 282 E CB 2.236 31.777 29.700 -0.264 0.000 1.195 282 E HN 0.643 nan 8.360 nan 0.000 0.419 283 M N 3.376 122.669 119.600 -0.511 0.000 2.243 283 M HA 0.438 4.919 4.480 0.001 0.000 0.324 283 M C -0.668 175.019 176.300 -1.021 0.000 1.031 283 M CA -0.682 54.172 55.300 -0.744 0.000 0.949 283 M CB 1.584 33.701 32.600 -0.805 0.000 1.615 283 M HN 0.340 nan 8.290 nan 0.000 0.430 284 K N 1.685 121.714 120.400 -0.618 0.000 2.532 284 K HA 0.824 5.145 4.320 0.001 0.000 0.265 284 K C -1.411 175.248 176.600 0.098 0.000 0.948 284 K CA -0.959 55.169 56.287 -0.265 0.000 0.842 284 K CB 2.332 34.702 32.500 -0.216 0.000 1.392 284 K HN 0.563 nan 8.250 nan 0.000 0.436 285 V N -1.419 118.706 119.914 0.352 0.000 2.864 285 V HA 0.775 4.896 4.120 0.001 0.000 0.314 285 V C -0.859 175.457 176.094 0.370 0.000 1.073 285 V CA -0.988 61.581 62.300 0.447 0.000 0.956 285 V CB 1.787 33.824 31.823 0.356 0.000 1.023 285 V HN 0.995 nan 8.190 nan 0.000 0.435 286 R N 2.557 123.136 120.500 0.131 0.000 2.515 286 R HA 0.517 4.858 4.340 0.001 0.000 0.278 286 R C -3.150 173.050 176.300 -0.167 0.000 1.107 286 R CA -1.744 54.191 56.100 -0.276 0.000 0.945 286 R CB 2.760 32.399 30.300 -1.101 0.000 1.219 286 R HN 0.605 nan 8.270 nan 0.000 0.434 287 P HA -0.071 nan 4.420 nan 0.000 0.260 287 P C -0.862 176.370 177.300 -0.113 0.000 1.172 287 P CA 0.551 63.597 63.100 -0.089 0.000 0.760 287 P CB 0.826 32.471 31.700 -0.090 0.000 0.773 288 A N 0.000 122.787 122.820 -0.055 0.000 2.254 288 A HA 0.000 4.321 4.320 0.001 0.000 0.244 288 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 288 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486