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 2j60_1_A DATA FIRST_RESID 63 DATA SEQUENCE cQEGPRNcRE LLSQGATLSG WYHLcLPEGR ALPVFcDMDT EGGGWLVFQR DATA SEQUENCE RQDGSVDFFR SWSSYRAGFG NQESEFWLGN ENLHQLTLQG NWELRVELED DATA SEQUENCE FNGNRTFAHY ATFRLLGEVD HYQLALGKFS EGTAGDSLSL HSGRPFTTYD DATA SEQUENCE ADHDSSNSNc AVIVHGAWWY AScYRSNLNG RYAVSEAAAH KYGIDWASGR DATA SEQUENCE GVGHPYRRVR MMLR 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 63 c HA 0.000 nan 4.570 nan 0.000 0.325 63 c C 0.000 174.101 174.090 0.018 0.000 1.270 63 c CA 0.000 56.341 56.329 0.020 0.000 1.963 63 c CB 0.000 42.530 42.510 0.034 0.000 2.134 64 Q N 1.398 121.205 119.800 0.011 0.000 1.975 64 Q HA 0.003 4.344 4.340 0.002 0.000 0.205 64 Q C 1.020 177.027 176.000 0.013 0.000 0.990 64 Q CA 1.816 57.625 55.803 0.010 0.000 0.845 64 Q CB 0.188 28.929 28.738 0.005 0.000 0.913 64 Q HN 0.885 nan 8.270 nan 0.000 0.420 65 E N -2.375 117.832 120.200 0.013 0.000 2.343 65 E HA 0.578 4.930 4.350 0.002 0.000 0.257 65 E C -0.805 175.806 176.600 0.019 0.000 1.079 65 E CA 0.105 56.515 56.400 0.016 0.000 0.891 65 E CB 1.873 31.580 29.700 0.011 0.000 1.732 65 E HN 0.278 nan 8.360 nan 0.000 0.465 66 G N 0.393 109.205 108.800 0.021 0.000 2.345 66 G HA2 0.231 4.193 3.960 0.002 0.000 0.285 66 G HA3 0.231 4.193 3.960 0.002 0.000 0.285 66 G C -3.001 171.914 174.900 0.024 0.000 1.297 66 G CA -0.724 44.392 45.100 0.027 0.000 0.875 66 G HN 0.299 nan 8.290 nan 0.000 0.506 67 P HA 0.391 nan 4.420 nan 0.000 0.271 67 P C 0.769 178.084 177.300 0.025 0.000 1.216 67 P CA 0.400 63.505 63.100 0.008 0.000 0.771 67 P CB 1.086 32.783 31.700 -0.005 0.000 0.864 68 R N 2.612 123.119 120.500 0.012 0.000 2.240 68 R HA 0.012 4.354 4.340 0.002 0.000 0.203 68 R C 0.961 177.312 176.300 0.084 0.000 1.011 68 R CA 1.524 57.650 56.100 0.043 0.000 1.007 68 R CB -1.165 29.149 30.300 0.024 0.000 0.911 68 R HN 0.883 nan 8.270 nan 0.000 0.468 69 N N -4.773 113.947 118.700 0.033 0.000 3.261 69 N HA 0.105 4.847 4.740 0.002 0.000 0.248 69 N C 0.137 175.622 175.510 -0.041 0.000 1.498 69 N CA -0.011 53.072 53.050 0.056 0.000 0.884 69 N CB 0.373 38.840 38.487 -0.033 0.000 1.428 69 N HN -0.155 nan 8.380 nan 0.000 0.517 70 c N -0.448 118.127 118.600 -0.043 0.000 2.446 70 c HA 0.146 4.717 4.570 0.002 0.000 0.279 70 c C 2.330 176.309 174.090 -0.186 0.000 1.366 70 c CA 0.319 56.571 56.329 -0.129 0.000 1.763 70 c CB -1.282 41.179 42.510 -0.082 0.000 1.929 70 c HN 0.602 nan 8.230 nan 0.000 0.509 71 R N 1.054 121.436 120.500 -0.198 0.000 2.081 71 R HA -0.101 4.240 4.340 0.002 0.000 0.235 71 R C 2.508 178.701 176.300 -0.178 0.000 1.131 71 R CA 1.979 57.950 56.100 -0.214 0.000 0.960 71 R CB -0.491 29.654 30.300 -0.258 0.000 0.856 71 R HN 0.699 nan 8.270 nan 0.000 0.436 72 E N 1.379 121.484 120.200 -0.159 0.000 2.077 72 E HA -0.124 4.227 4.350 0.002 0.000 0.193 72 E C 1.977 178.496 176.600 -0.134 0.000 0.989 72 E CA 1.108 57.431 56.400 -0.128 0.000 0.800 72 E CB -0.717 28.923 29.700 -0.099 0.000 0.746 72 E HN 0.305 nan 8.360 nan 0.000 0.452 73 L N -0.842 120.277 121.223 -0.174 0.000 2.012 73 L HA -0.130 4.212 4.340 0.002 0.000 0.210 73 L C 2.816 179.551 176.870 -0.225 0.000 1.073 73 L CA 1.425 56.124 54.840 -0.234 0.000 0.748 73 L CB -0.286 41.524 42.059 -0.416 0.000 0.891 73 L HN 0.408 nan 8.230 nan 0.000 0.431 74 L N -0.634 120.457 121.223 -0.221 0.000 2.012 74 L HA -0.219 4.122 4.340 0.002 0.000 0.210 74 L C 2.571 179.368 176.870 -0.123 0.000 1.073 74 L CA 1.866 56.604 54.840 -0.171 0.000 0.748 74 L CB -0.614 41.351 42.059 -0.157 0.000 0.891 74 L HN 0.090 nan 8.230 nan 0.000 0.431 75 S N -0.888 114.740 115.700 -0.119 0.000 2.440 75 S HA -0.199 4.272 4.470 0.002 0.000 0.238 75 S C 1.645 176.200 174.600 -0.075 0.000 1.010 75 S CA 1.292 59.437 58.200 -0.093 0.000 0.972 75 S CB -0.281 62.862 63.200 -0.095 0.000 0.774 75 S HN 0.620 nan 8.310 nan 0.000 0.501 76 Q N -0.604 119.149 119.800 -0.079 0.000 2.247 76 Q HA 0.319 4.660 4.340 0.002 0.000 0.204 76 Q C 1.094 177.066 176.000 -0.046 0.000 0.872 76 Q CA 0.258 56.027 55.803 -0.057 0.000 0.951 76 Q CB 0.802 29.508 28.738 -0.053 0.000 1.099 76 Q HN 0.551 nan 8.270 nan 0.000 0.501 77 G N 0.492 109.259 108.800 -0.056 0.000 2.163 77 G HA2 -0.239 3.723 3.960 0.002 0.000 0.213 77 G HA3 -0.239 3.723 3.960 0.002 0.000 0.213 77 G C 0.149 175.031 174.900 -0.030 0.000 0.991 77 G CA -0.151 44.927 45.100 -0.037 0.000 0.653 77 G HN 0.396 nan 8.290 nan 0.000 0.518 78 A N 1.288 124.069 122.820 -0.066 0.000 2.671 78 A HA 0.658 4.979 4.320 0.002 0.000 0.306 78 A C 1.432 178.966 177.584 -0.083 0.000 1.473 78 A CA 1.200 53.202 52.037 -0.058 0.000 1.155 78 A CB -0.222 18.650 19.000 -0.214 0.000 1.123 78 A HN 1.298 nan 8.150 nan 0.000 0.545 79 T N -0.398 114.149 114.554 -0.012 0.000 3.086 79 T HA 0.294 4.646 4.350 0.002 0.000 0.250 79 T C 0.188 174.897 174.700 0.015 0.000 1.074 79 T CA -0.011 62.079 62.100 -0.016 0.000 0.988 79 T CB -0.257 68.607 68.868 -0.008 0.000 0.988 79 T HN 0.203 nan 8.240 nan 0.000 0.530 80 L N 2.648 123.910 121.223 0.065 0.000 2.282 80 L HA 0.513 4.855 4.340 0.002 0.000 0.288 80 L C 0.319 177.241 176.870 0.088 0.000 1.033 80 L CA -0.671 54.215 54.840 0.076 0.000 0.807 80 L CB 1.211 43.320 42.059 0.083 0.000 1.209 80 L HN 0.121 nan 8.230 nan 0.000 0.423 81 S N 1.771 117.480 115.700 0.016 0.000 2.563 81 S HA 0.636 5.107 4.470 0.002 0.000 0.284 81 S C 0.552 175.007 174.600 -0.242 0.000 1.331 81 S CA 0.366 58.492 58.200 -0.123 0.000 1.047 81 S CB 0.682 63.854 63.200 -0.046 0.000 0.859 81 S HN 1.012 nan 8.310 nan 0.000 0.514 82 G N 1.004 109.383 108.800 -0.702 0.000 2.351 82 G HA2 0.259 4.221 3.960 0.002 0.000 0.279 82 G HA3 0.259 4.221 3.960 0.002 0.000 0.279 82 G C -2.205 172.232 174.900 -0.771 0.000 1.297 82 G CA -1.142 43.546 45.100 -0.686 0.000 0.886 82 G HN 0.577 nan 8.290 nan 0.000 0.493 83 W N 0.613 121.713 121.300 -0.334 0.000 2.322 83 W HA 0.730 5.391 4.660 0.002 0.000 0.307 83 W C -0.423 175.845 176.519 -0.418 0.000 1.220 83 W CA -0.010 57.202 57.345 -0.222 0.000 1.210 83 W CB 0.763 30.158 29.460 -0.108 0.000 1.223 83 W HN 0.478 nan 8.180 nan 0.000 0.511 84 Y N 0.519 120.857 120.300 0.064 0.000 2.665 84 Y HA 0.399 4.951 4.550 0.003 0.000 0.336 84 Y C 0.226 176.157 175.900 0.052 0.000 1.085 84 Y CA -1.296 56.851 58.100 0.078 0.000 1.096 84 Y CB 1.732 40.192 38.460 0.000 0.000 1.301 84 Y HN 0.177 nan 8.280 nan 0.000 0.493 85 H N 1.874 121.078 119.070 0.223 0.000 2.459 85 H HA 0.467 5.024 4.556 0.002 0.000 0.332 85 H C -0.989 174.408 175.328 0.114 0.000 1.094 85 H CA -0.523 55.608 56.048 0.139 0.000 1.224 85 H CB 1.507 31.323 29.762 0.091 0.000 1.449 85 H HN 0.330 nan 8.280 nan 0.000 0.484 86 L N 1.976 123.296 121.223 0.162 0.000 2.344 86 L HA 0.264 4.605 4.340 0.002 0.000 0.272 86 L C 0.117 177.055 176.870 0.114 0.000 1.035 86 L CA -0.756 54.155 54.840 0.118 0.000 0.807 86 L CB 1.970 44.083 42.059 0.092 0.000 1.237 86 L HN 0.543 nan 8.230 nan 0.000 0.442 87 c N 4.248 122.900 118.600 0.088 0.000 2.239 87 c HA 0.491 5.062 4.570 0.002 0.000 0.325 87 c C 0.358 174.483 174.090 0.059 0.000 1.231 87 c CA -0.687 55.684 56.329 0.071 0.000 1.652 87 c CB -0.772 41.771 42.510 0.055 0.000 2.284 87 c HN 0.588 nan 8.230 nan 0.000 0.499 88 L N 7.596 128.850 121.223 0.052 0.000 2.466 88 L HA 0.310 4.652 4.340 0.002 0.000 0.257 88 L C -1.149 175.742 176.870 0.036 0.000 1.189 88 L CA -1.322 53.543 54.840 0.042 0.000 0.813 88 L CB 0.524 42.600 42.059 0.027 0.000 1.118 88 L HN 0.432 nan 8.230 nan 0.000 0.471 89 P HA -0.210 nan 4.420 nan 0.000 0.217 89 P C 0.856 178.170 177.300 0.023 0.000 1.148 89 P CA 1.200 64.315 63.100 0.026 0.000 0.828 89 P CB 0.068 31.779 31.700 0.019 0.000 0.783 90 E N -1.050 119.164 120.200 0.024 0.000 2.502 90 E HA 0.116 4.468 4.350 0.002 0.000 0.194 90 E C 0.935 177.550 176.600 0.026 0.000 1.062 90 E CA 0.550 56.965 56.400 0.026 0.000 0.867 90 E CB -0.858 28.861 29.700 0.032 0.000 0.888 90 E HN 0.121 nan 8.360 nan 0.000 0.510 91 G N 1.576 110.393 108.800 0.028 0.000 2.142 91 G HA2 -0.321 3.640 3.960 0.002 0.000 0.225 91 G HA3 -0.321 3.640 3.960 0.002 0.000 0.225 91 G C -0.126 174.793 174.900 0.032 0.000 1.015 91 G CA 0.195 45.312 45.100 0.028 0.000 0.716 91 G HN 0.389 nan 8.290 nan 0.000 0.508 92 R N 0.086 120.608 120.500 0.037 0.000 2.514 92 R HA 0.749 5.090 4.340 0.002 0.000 0.301 92 R C 0.380 176.714 176.300 0.058 0.000 0.962 92 R CA -0.019 56.106 56.100 0.042 0.000 0.882 92 R CB 1.109 31.431 30.300 0.037 0.000 1.143 92 R HN 0.671 nan 8.270 nan 0.000 0.452 93 A N 4.337 127.204 122.820 0.079 0.000 2.331 93 A HA 0.460 4.782 4.320 0.002 0.000 0.283 93 A C -1.221 176.443 177.584 0.132 0.000 1.142 93 A CA -0.560 51.558 52.037 0.135 0.000 0.812 93 A CB 0.823 19.934 19.000 0.185 0.000 1.074 93 A HN 0.574 nan 8.150 nan 0.000 0.497 94 L N 4.518 125.802 121.223 0.100 0.000 2.406 94 L HA 0.583 4.924 4.340 0.002 0.000 0.272 94 L C -2.638 174.169 176.870 -0.106 0.000 0.980 94 L CA -1.895 52.949 54.840 0.007 0.000 0.831 94 L CB 2.223 44.285 42.059 0.004 0.000 1.253 94 L HN 0.357 nan 8.230 nan 0.000 0.406 95 P HA 0.274 nan 4.420 nan 0.000 0.271 95 P C -1.220 176.130 177.300 0.082 0.000 1.226 95 P CA -0.049 62.866 63.100 -0.309 0.000 0.765 95 P CB 0.925 32.425 31.700 -0.333 0.000 0.835 96 V N 0.972 120.989 119.914 0.171 0.000 3.078 96 V HA 0.583 4.704 4.120 0.002 0.000 0.311 96 V C -1.010 174.967 176.094 -0.196 0.000 1.138 96 V CA -1.263 61.095 62.300 0.096 0.000 1.007 96 V CB 2.110 33.958 31.823 0.042 0.000 1.045 96 V HN 0.260 nan 8.190 nan 0.000 0.432 97 F N 2.821 122.257 119.950 -0.856 0.000 2.404 97 F HA 0.676 5.204 4.527 0.002 0.000 0.358 97 F C 0.192 175.805 175.800 -0.312 0.000 1.120 97 F CA -0.269 57.118 58.000 -1.021 0.000 1.144 97 F CB 0.378 38.564 39.000 -1.355 0.000 1.133 97 F HN 0.732 nan 8.300 nan 0.000 0.495 98 c N 5.677 123.910 118.600 -0.612 0.000 2.295 98 c HA 0.264 4.836 4.570 0.002 0.000 0.331 98 c C -0.223 173.648 174.090 -0.365 0.000 1.280 98 c CA -0.840 55.312 56.329 -0.295 0.000 1.746 98 c CB 0.448 42.805 42.510 -0.254 0.000 2.328 98 c HN 0.655 nan 8.230 nan 0.000 0.521 99 D N 3.686 124.086 120.400 -0.000 0.000 2.359 99 D HA 0.252 4.893 4.640 0.002 0.000 0.230 99 D C 0.474 176.841 176.300 0.111 0.000 1.118 99 D CA -0.280 53.785 54.000 0.109 0.000 0.844 99 D CB 0.852 41.799 40.800 0.245 0.000 1.059 99 D HN 0.365 nan 8.370 nan 0.000 0.493 100 M N 2.391 122.007 119.600 0.027 0.000 2.428 100 M HA 0.069 4.551 4.480 0.002 0.000 0.239 100 M C 0.678 177.007 176.300 0.047 0.000 1.121 100 M CA 0.137 55.440 55.300 0.005 0.000 1.019 100 M CB -0.018 32.553 32.600 -0.049 0.000 1.485 100 M HN 0.325 nan 8.290 nan 0.000 0.484 101 D N 0.086 120.538 120.400 0.086 0.000 2.716 101 D HA 0.016 4.657 4.640 0.002 0.000 0.273 101 D C 0.518 176.870 176.300 0.088 0.000 1.024 101 D CA 0.735 54.777 54.000 0.070 0.000 0.944 101 D CB 0.587 41.421 40.800 0.058 0.000 1.186 101 D HN 0.227 nan 8.370 nan 0.000 0.485 102 T N 0.222 114.837 114.554 0.102 0.000 2.901 102 T HA 0.110 4.461 4.350 0.002 0.000 0.301 102 T C 0.174 174.984 174.700 0.184 0.000 1.012 102 T CA 0.001 62.129 62.100 0.048 0.000 1.135 102 T CB 0.714 69.526 68.868 -0.093 0.000 0.936 102 T HN 0.107 nan 8.240 nan 0.000 0.539 103 E N 2.221 122.484 120.200 0.105 0.000 2.440 103 E HA -0.269 4.082 4.350 0.002 0.000 0.246 103 E C 1.047 177.775 176.600 0.214 0.000 1.165 103 E CA 1.457 57.962 56.400 0.175 0.000 0.726 103 E CB -1.818 28.031 29.700 0.248 0.000 1.271 103 E HN 1.535 nan 8.360 nan 0.000 0.397 104 G N -1.714 107.158 108.800 0.119 0.000 2.213 104 G HA2 -0.072 3.889 3.960 0.002 0.000 0.236 104 G HA3 -0.072 3.889 3.960 0.002 0.000 0.236 104 G C 0.778 175.696 174.900 0.031 0.000 0.991 104 G CA 0.724 45.851 45.100 0.044 0.000 0.629 104 G HN 1.593 nan 8.290 nan 0.000 0.517 105 G N -1.098 107.786 108.800 0.140 0.000 2.795 105 G HA2 0.475 4.437 3.960 0.002 0.000 0.664 105 G HA3 0.475 4.437 3.960 0.002 0.000 0.664 105 G C 1.415 176.251 174.900 -0.106 0.000 1.381 105 G CA 1.203 46.372 45.100 0.115 0.000 0.853 105 G HN 2.579 nan 8.290 nan 0.000 0.545 106 G N -2.270 106.475 108.800 -0.092 0.000 2.131 106 G HA2 -0.075 3.886 3.960 0.002 0.000 0.201 106 G HA3 -0.075 3.886 3.960 0.002 0.000 0.201 106 G C 0.186 174.955 174.900 -0.220 0.000 1.000 106 G CA 0.748 45.721 45.100 -0.213 0.000 0.680 106 G HN 1.523 nan 8.290 nan 0.000 0.514 107 W N -0.119 121.173 121.300 -0.015 0.000 2.390 107 W HA 0.699 5.360 4.660 0.002 0.000 0.312 107 W C 0.562 177.121 176.519 0.066 0.000 1.123 107 W CA -0.973 56.399 57.345 0.046 0.000 1.202 107 W CB 1.098 30.587 29.460 0.047 0.000 1.251 107 W HN 0.147 nan 8.180 nan 0.000 0.511 108 L N 4.518 125.964 121.223 0.372 0.000 2.261 108 L HA 0.400 4.742 4.340 0.002 0.000 0.289 108 L C -0.447 176.609 176.870 0.310 0.000 1.059 108 L CA -0.637 54.374 54.840 0.285 0.000 0.816 108 L CB 0.444 42.673 42.059 0.282 0.000 1.191 108 L HN 0.138 nan 8.230 nan 0.000 0.431 109 V N 6.458 126.536 119.914 0.274 0.000 2.389 109 V HA 0.017 4.138 4.120 0.002 0.000 0.264 109 V C 0.596 176.848 176.094 0.263 0.000 1.049 109 V CA -0.017 62.403 62.300 0.199 0.000 0.932 109 V CB 0.587 32.550 31.823 0.233 0.000 1.011 109 V HN 0.760 nan 8.190 nan 0.000 0.475 110 F N 1.836 121.801 119.950 0.025 0.000 2.704 110 F HA 0.502 5.030 4.527 0.002 0.000 0.304 110 F C 0.504 176.178 175.800 -0.211 0.000 1.094 110 F CA -0.091 57.880 58.000 -0.047 0.000 1.275 110 F CB 0.360 39.184 39.000 -0.293 0.000 1.073 110 F HN 0.429 nan 8.300 nan 0.000 0.586 111 Q N 1.690 121.099 119.800 -0.652 0.000 2.353 111 Q HA 0.489 4.830 4.340 0.002 0.000 0.275 111 Q C -1.758 173.852 176.000 -0.649 0.000 1.029 111 Q CA -0.581 54.894 55.803 -0.547 0.000 0.848 111 Q CB 2.941 31.568 28.738 -0.186 0.000 1.390 111 Q HN 0.544 nan 8.270 nan 0.000 0.401 112 R N 2.173 122.296 120.500 -0.629 0.000 2.536 112 R HA 0.483 4.825 4.340 0.002 0.000 0.269 112 R C -1.397 174.730 176.300 -0.289 0.000 1.113 112 R CA -0.531 55.275 56.100 -0.490 0.000 0.948 112 R CB 1.204 31.119 30.300 -0.643 0.000 1.237 112 R HN 0.497 nan 8.270 nan 0.000 0.441 113 R N 2.810 123.176 120.500 -0.223 0.000 2.599 113 R HA 0.354 4.696 4.340 0.002 0.000 0.295 113 R C -0.203 176.050 176.300 -0.078 0.000 0.963 113 R CA -0.627 55.375 56.100 -0.163 0.000 0.883 113 R CB 1.949 32.172 30.300 -0.129 0.000 1.171 113 R HN 0.824 nan 8.270 nan 0.000 0.450 114 Q N 0.026 119.772 119.800 -0.090 0.000 2.353 114 Q HA 0.030 4.372 4.340 0.002 0.000 0.226 114 Q C -0.349 175.571 176.000 -0.132 0.000 0.741 114 Q CA 0.448 56.215 55.803 -0.061 0.000 0.934 114 Q CB 1.030 29.732 28.738 -0.060 0.000 1.292 114 Q HN 0.645 nan 8.270 nan 0.000 0.481 115 D N -2.087 118.031 120.400 -0.470 0.000 2.475 115 D HA 0.134 4.776 4.640 0.002 0.000 0.306 115 D C 0.958 176.709 176.300 -0.915 0.000 1.304 115 D CA 0.661 54.342 54.000 -0.531 0.000 0.862 115 D CB 0.200 40.898 40.800 -0.171 0.000 1.306 115 D HN 0.229 nan 8.370 nan 0.000 0.494 116 G N 0.885 108.905 108.800 -1.300 0.000 2.143 116 G HA2 -0.350 3.611 3.960 0.002 0.000 0.248 116 G HA3 -0.350 3.611 3.960 0.002 0.000 0.248 116 G C 1.156 175.966 174.900 -0.149 0.000 0.991 116 G CA 1.053 45.763 45.100 -0.650 0.000 0.689 116 G HN 0.857 nan 8.290 nan 0.000 0.522 117 S N -1.823 113.808 115.700 -0.115 0.000 2.453 117 S HA 0.376 4.847 4.470 0.002 0.000 0.231 117 S C 0.916 175.571 174.600 0.091 0.000 1.005 117 S CA 0.988 59.191 58.200 0.006 0.000 0.949 117 S CB 0.515 63.720 63.200 0.008 0.000 0.774 117 S HN 0.901 nan 8.310 nan 0.000 0.510 118 V N 2.537 122.555 119.914 0.174 0.000 2.513 118 V HA 0.404 4.525 4.120 0.002 0.000 0.299 118 V C -0.568 175.750 176.094 0.373 0.000 1.035 118 V CA -0.990 61.477 62.300 0.278 0.000 0.889 118 V CB 1.635 33.696 31.823 0.398 0.000 0.988 118 V HN 0.240 nan 8.190 nan 0.000 0.440 119 D N 2.499 123.038 120.400 0.231 0.000 2.339 119 D HA 0.197 4.838 4.640 0.002 0.000 0.256 119 D C 0.183 176.593 176.300 0.184 0.000 1.214 119 D CA 0.064 54.200 54.000 0.226 0.000 0.877 119 D CB 0.810 41.674 40.800 0.107 0.000 1.111 119 D HN 0.362 nan 8.370 nan 0.000 0.478 120 F N 2.777 122.837 119.950 0.182 0.000 2.776 120 F HA 0.188 4.716 4.527 0.002 0.000 0.300 120 F C 0.856 176.797 175.800 0.236 0.000 1.116 120 F CA -0.413 57.732 58.000 0.241 0.000 1.375 120 F CB -0.069 39.158 39.000 0.378 0.000 1.109 120 F HN 0.322 nan 8.300 nan 0.000 0.585 121 F N 3.709 123.722 119.950 0.106 0.000 2.652 121 F HA 0.310 4.838 4.527 0.002 0.000 0.352 121 F C 0.436 176.291 175.800 0.091 0.000 1.259 121 F CA -0.557 57.449 58.000 0.010 0.000 1.249 121 F CB -0.699 38.113 39.000 -0.314 0.000 1.628 121 F HN -0.214 nan 8.300 nan 0.000 0.654 122 R N 1.471 121.915 120.500 -0.093 0.000 2.912 122 R HA 0.470 4.811 4.340 0.002 0.000 0.262 122 R C 0.074 176.199 176.300 -0.292 0.000 1.057 122 R CA -0.697 55.250 56.100 -0.255 0.000 0.981 122 R CB 1.397 31.228 30.300 -0.782 0.000 1.201 122 R HN 0.462 nan 8.270 nan 0.000 0.484 123 S N -0.190 115.296 115.700 -0.356 0.000 2.634 123 S HA 0.053 4.524 4.470 0.002 0.000 0.261 123 S C 1.127 175.686 174.600 -0.068 0.000 1.271 123 S CA -0.806 57.114 58.200 -0.467 0.000 0.985 123 S CB 0.705 63.770 63.200 -0.225 0.000 0.968 123 S HN 0.787 nan 8.310 nan 0.000 0.568 124 W N 1.407 122.606 121.300 -0.168 0.000 2.335 124 W HA -0.234 4.427 4.660 0.003 0.000 0.311 124 W C 2.313 178.881 176.519 0.081 0.000 1.213 124 W CA 2.497 59.861 57.345 0.032 0.000 1.274 124 W CB -0.943 28.538 29.460 0.035 0.000 1.148 124 W HN 0.933 nan 8.180 nan 0.000 0.498 125 S N -0.020 115.772 115.700 0.153 0.000 2.383 125 S HA -0.168 4.303 4.470 0.002 0.000 0.227 125 S C 1.892 176.487 174.600 -0.009 0.000 1.026 125 S CA 1.509 59.755 58.200 0.076 0.000 0.981 125 S CB -0.777 62.486 63.200 0.105 0.000 0.818 125 S HN 0.146 nan 8.310 nan 0.000 0.472 126 S N 0.922 116.601 115.700 -0.034 0.000 2.368 126 S HA 0.013 4.485 4.470 0.002 0.000 0.224 126 S C 1.603 176.223 174.600 0.034 0.000 1.029 126 S CA 1.202 59.374 58.200 -0.048 0.000 0.988 126 S CB -0.617 62.424 63.200 -0.265 0.000 0.838 126 S HN 0.604 nan 8.310 nan 0.000 0.462 127 Y N 1.701 121.988 120.300 -0.021 0.000 2.224 127 Y HA -0.074 4.477 4.550 0.003 0.000 0.289 127 Y C 2.599 178.350 175.900 -0.248 0.000 1.146 127 Y CA 1.321 59.345 58.100 -0.127 0.000 1.182 127 Y CB -0.251 37.979 38.460 -0.383 0.000 0.983 127 Y HN 0.126 nan 8.280 nan 0.000 0.524 128 R N 0.111 120.450 120.500 -0.268 0.000 2.073 128 R HA -0.153 4.188 4.340 0.002 0.000 0.234 128 R C 2.119 178.331 176.300 -0.146 0.000 1.134 128 R CA 1.517 57.420 56.100 -0.328 0.000 0.952 128 R CB -0.379 29.799 30.300 -0.204 0.000 0.850 128 R HN 0.271 nan 8.270 nan 0.000 0.433 129 A N -0.150 122.643 122.820 -0.044 0.000 2.147 129 A HA 0.319 4.641 4.320 0.002 0.000 0.211 129 A C 0.710 178.291 177.584 -0.005 0.000 1.160 129 A CA 0.724 52.753 52.037 -0.013 0.000 0.781 129 A CB 0.024 19.031 19.000 0.012 0.000 0.842 129 A HN 0.650 nan 8.150 nan 0.000 0.475 130 G N -1.374 107.453 108.800 0.045 0.000 2.690 130 G HA2 0.327 4.288 3.960 0.002 0.000 0.686 130 G HA3 0.327 4.288 3.960 0.002 0.000 0.686 130 G C -0.555 174.370 174.900 0.040 0.000 1.277 130 G CA -0.337 44.756 45.100 -0.013 0.000 0.799 130 G HN 1.815 nan 8.290 nan 0.000 0.613 131 F N -1.576 118.352 119.950 -0.035 0.000 2.770 131 F HA 0.894 5.422 4.527 0.002 0.000 0.313 131 F C 0.584 176.360 175.800 -0.040 0.000 1.154 131 F CA 0.093 58.034 58.000 -0.099 0.000 0.923 131 F CB 0.928 39.794 39.000 -0.224 0.000 1.301 131 F HN 2.548 nan 8.300 nan 0.000 0.449 132 G N 1.438 110.374 108.800 0.227 0.000 2.396 132 G HA2 0.175 4.136 3.960 0.002 0.000 0.254 132 G HA3 0.175 4.136 3.960 0.002 0.000 0.254 132 G C -2.299 172.668 174.900 0.111 0.000 1.248 132 G CA -0.827 44.393 45.100 0.200 0.000 1.033 132 G HN 0.996 nan 8.290 nan 0.000 0.502 133 N N 0.322 119.111 118.700 0.147 0.000 2.354 133 N HA 0.393 5.135 4.740 0.002 0.000 0.287 133 N C 1.148 176.671 175.510 0.021 0.000 1.016 133 N CA -0.488 52.586 53.050 0.041 0.000 0.871 133 N CB 1.900 40.426 38.487 0.064 0.000 1.299 133 N HN 0.691 nan 8.380 nan 0.000 0.482 134 Q N 0.783 120.412 119.800 -0.285 0.000 2.217 134 Q HA -0.227 4.114 4.340 0.002 0.000 0.209 134 Q C 1.066 177.092 176.000 0.044 0.000 0.988 134 Q CA 1.554 57.017 55.803 -0.567 0.000 0.878 134 Q CB 0.179 28.143 28.738 -1.291 0.000 0.909 134 Q HN 0.644 nan 8.270 nan 0.000 0.424 135 E N -0.212 120.008 120.200 0.034 0.000 2.150 135 E HA -0.133 4.219 4.350 0.002 0.000 0.193 135 E C 1.136 177.837 176.600 0.170 0.000 0.985 135 E CA 1.214 57.688 56.400 0.124 0.000 0.814 135 E CB 0.326 30.061 29.700 0.058 0.000 0.752 135 E HN 0.356 nan 8.360 nan 0.000 0.466 136 S N -1.108 114.705 115.700 0.189 0.000 4.107 136 S HA 0.232 4.704 4.470 0.002 0.000 0.196 136 S C -0.176 174.575 174.600 0.251 0.000 1.125 136 S CA -0.892 57.406 58.200 0.162 0.000 1.614 136 S CB 0.190 63.449 63.200 0.098 0.000 1.234 136 S HN 0.003 nan 8.310 nan 0.000 0.799 137 E N 1.160 121.490 120.200 0.217 0.000 2.313 137 E HA 0.611 4.962 4.350 0.002 0.000 0.272 137 E C -1.120 175.730 176.600 0.416 0.000 1.038 137 E CA -0.482 56.060 56.400 0.236 0.000 0.863 137 E CB 0.915 30.771 29.700 0.261 0.000 1.060 137 E HN 0.525 nan 8.360 nan 0.000 0.402 138 F N -0.970 119.168 119.950 0.314 0.000 2.741 138 F HA 0.489 5.017 4.527 0.002 0.000 0.311 138 F C -1.920 173.943 175.800 0.105 0.000 1.149 138 F CA -1.297 56.765 58.000 0.103 0.000 0.930 138 F CB 1.181 40.224 39.000 0.071 0.000 1.312 138 F HN 0.506 nan 8.300 nan 0.000 0.450 139 W N 5.040 126.099 121.300 -0.403 0.000 2.538 139 W HA 0.413 5.074 4.660 0.002 0.000 0.322 139 W C -0.363 176.064 176.519 -0.153 0.000 1.028 139 W CA -0.957 56.172 57.345 -0.360 0.000 1.228 139 W CB 2.188 31.078 29.460 -0.951 0.000 1.356 139 W HN 0.872 nan 8.180 nan 0.000 0.452 140 L N 5.430 126.467 121.223 -0.311 0.000 2.131 140 L HA 0.202 4.543 4.340 0.002 0.000 0.210 140 L C 0.806 177.507 176.870 -0.281 0.000 1.092 140 L CA 2.546 57.283 54.840 -0.171 0.000 0.759 140 L CB -0.639 41.362 42.059 -0.095 0.000 0.903 140 L HN 0.675 nan 8.230 nan 0.000 0.435 141 G N -1.556 106.943 108.800 -0.501 0.000 2.931 141 G HA2 -0.178 3.784 3.960 0.002 0.000 0.675 141 G HA3 -0.178 3.784 3.960 0.002 0.000 0.675 141 G C -0.018 174.729 174.900 -0.255 0.000 1.339 141 G CA -0.138 44.860 45.100 -0.171 0.000 0.866 141 G HN 0.080 nan 8.290 nan 0.000 0.616 142 N N 0.327 118.877 118.700 -0.251 0.000 2.166 142 N HA -0.094 4.647 4.740 0.002 0.000 0.186 142 N C 1.982 177.065 175.510 -0.713 0.000 1.019 142 N CA 1.565 54.216 53.050 -0.664 0.000 0.856 142 N CB -0.029 37.608 38.487 -1.417 0.000 0.993 142 N HN 0.736 nan 8.380 nan 0.000 0.426 143 E N 1.354 121.247 120.200 -0.512 0.000 2.072 143 E HA -0.055 4.296 4.350 0.002 0.000 0.191 143 E C 1.400 177.987 176.600 -0.022 0.000 0.985 143 E CA 1.073 57.431 56.400 -0.071 0.000 0.801 143 E CB -0.262 29.465 29.700 0.045 0.000 0.750 143 E HN 0.237 nan 8.360 nan 0.000 0.452 144 N N 0.226 118.860 118.700 -0.110 0.000 2.069 144 N HA -0.167 4.575 4.740 0.002 0.000 0.191 144 N C 1.967 177.366 175.510 -0.185 0.000 1.031 144 N CA 1.357 54.334 53.050 -0.122 0.000 0.852 144 N CB -0.409 37.995 38.487 -0.139 0.000 1.018 144 N HN 0.242 nan 8.380 nan 0.000 0.423 145 L N 0.379 121.450 121.223 -0.253 0.000 2.046 145 L HA -0.163 4.179 4.340 0.002 0.000 0.208 145 L C 2.543 179.288 176.870 -0.209 0.000 1.077 145 L CA 1.120 55.773 54.840 -0.312 0.000 0.747 145 L CB -0.668 41.178 42.059 -0.356 0.000 0.896 145 L HN 0.383 nan 8.230 nan 0.000 0.432 146 H N 0.548 119.528 119.070 -0.150 0.000 2.319 146 H HA -0.203 4.354 4.556 0.002 0.000 0.299 146 H C 2.111 177.400 175.328 -0.065 0.000 1.092 146 H CA 2.129 58.153 56.048 -0.040 0.000 1.302 146 H CB 0.158 30.019 29.762 0.165 0.000 1.373 146 H HN 0.457 nan 8.280 nan 0.000 0.497 147 Q N 0.198 119.906 119.800 -0.154 0.000 2.079 147 Q HA -0.097 4.245 4.340 0.002 0.000 0.200 147 Q C 2.895 178.779 176.000 -0.193 0.000 0.974 147 Q CA 1.247 56.940 55.803 -0.184 0.000 0.840 147 Q CB 0.081 28.796 28.738 -0.038 0.000 0.898 147 Q HN 0.434 nan 8.270 nan 0.000 0.430 148 L N 0.397 121.479 121.223 -0.234 0.000 2.042 148 L HA -0.182 4.160 4.340 0.002 0.000 0.210 148 L C 2.402 179.057 176.870 -0.358 0.000 1.076 148 L CA 1.644 56.299 54.840 -0.309 0.000 0.749 148 L CB -0.515 41.195 42.059 -0.582 0.000 0.893 148 L HN 0.379 nan 8.230 nan 0.000 0.432 149 T N -3.688 110.598 114.554 -0.448 0.000 3.144 149 T HA 0.128 4.480 4.350 0.002 0.000 0.249 149 T C 1.608 176.233 174.700 -0.124 0.000 1.089 149 T CA -0.086 61.790 62.100 -0.373 0.000 0.989 149 T CB -0.090 68.540 68.868 -0.397 0.000 0.992 149 T HN 0.155 nan 8.240 nan 0.000 0.540 150 L N 0.504 121.628 121.223 -0.164 0.000 2.083 150 L HA 0.108 4.449 4.340 0.002 0.000 0.209 150 L C 1.909 178.773 176.870 -0.009 0.000 1.083 150 L CA 1.442 56.195 54.840 -0.145 0.000 0.752 150 L CB -0.542 41.400 42.059 -0.195 0.000 0.899 150 L HN 0.621 nan 8.230 nan 0.000 0.433 151 Q N -0.417 119.430 119.800 0.078 0.000 2.387 151 Q HA 0.567 4.908 4.340 0.002 0.000 0.273 151 Q C 0.173 176.301 176.000 0.213 0.000 1.089 151 Q CA -0.261 55.607 55.803 0.109 0.000 0.824 151 Q CB 1.478 30.260 28.738 0.074 0.000 1.367 151 Q HN 0.379 nan 8.270 nan 0.000 0.443 152 G N 1.019 109.877 108.800 0.096 0.000 2.787 152 G HA2 -0.074 3.887 3.960 0.002 0.000 0.685 152 G HA3 -0.074 3.887 3.960 0.002 0.000 0.685 152 G C -0.813 174.128 174.900 0.069 0.000 1.437 152 G CA -0.304 44.797 45.100 0.001 0.000 0.872 152 G HN 1.046 nan 8.290 nan 0.000 0.566 153 N N -0.178 118.483 118.700 -0.065 0.000 2.419 153 N HA 0.628 5.370 4.740 0.002 0.000 0.277 153 N C -0.990 174.488 175.510 -0.052 0.000 1.006 153 N CA -0.289 52.782 53.050 0.035 0.000 0.923 153 N CB 0.908 39.398 38.487 0.005 0.000 1.140 153 N HN 0.524 nan 8.380 nan 0.000 0.488 154 W N 1.537 122.855 121.300 0.029 0.000 2.475 154 W HA 0.283 4.944 4.660 0.002 0.000 0.320 154 W C 0.248 176.817 176.519 0.083 0.000 1.022 154 W CA -0.845 56.524 57.345 0.040 0.000 1.240 154 W CB 0.740 30.242 29.460 0.070 0.000 1.328 154 W HN 0.401 nan 8.180 nan 0.000 0.439 155 E N 2.139 122.481 120.200 0.238 0.000 2.343 155 E HA 0.464 4.815 4.350 0.002 0.000 0.269 155 E C -1.088 175.669 176.600 0.261 0.000 1.047 155 E CA -0.906 55.602 56.400 0.179 0.000 0.874 155 E CB 1.681 31.465 29.700 0.141 0.000 1.033 155 E HN 0.373 nan 8.360 nan 0.000 0.409 156 L N 2.642 123.962 121.223 0.162 0.000 2.282 156 L HA 0.364 4.705 4.340 0.002 0.000 0.288 156 L C -0.590 176.376 176.870 0.160 0.000 1.033 156 L CA -0.390 54.568 54.840 0.197 0.000 0.807 156 L CB 1.163 43.350 42.059 0.214 0.000 1.209 156 L HN 0.665 nan 8.230 nan 0.000 0.423 157 R N 4.432 125.024 120.500 0.153 0.000 2.393 157 R HA 0.691 5.032 4.340 0.002 0.000 0.315 157 R C -1.797 174.456 176.300 -0.078 0.000 0.952 157 R CA -0.639 55.447 56.100 -0.023 0.000 0.842 157 R CB 1.507 31.545 30.300 -0.436 0.000 1.163 157 R HN 0.558 nan 8.270 nan 0.000 0.450 158 V N 4.307 124.202 119.914 -0.032 0.000 2.435 158 V HA 0.333 4.454 4.120 0.002 0.000 0.290 158 V C -0.314 175.657 176.094 -0.205 0.000 1.030 158 V CA -0.542 61.660 62.300 -0.163 0.000 0.881 158 V CB 1.627 33.312 31.823 -0.230 0.000 0.983 158 V HN 0.814 nan 8.190 nan 0.000 0.445 159 E N 5.063 125.110 120.200 -0.255 0.000 2.210 159 E HA 0.686 5.037 4.350 0.002 0.000 0.266 159 E C -1.447 174.884 176.600 -0.449 0.000 0.883 159 E CA -0.618 55.631 56.400 -0.251 0.000 0.761 159 E CB 2.487 32.145 29.700 -0.071 0.000 1.156 159 E HN 0.488 nan 8.360 nan 0.000 0.412 160 L N 2.089 122.936 121.223 -0.627 0.000 2.386 160 L HA 0.516 4.858 4.340 0.002 0.000 0.271 160 L C -0.459 176.157 176.870 -0.422 0.000 0.993 160 L CA -0.648 53.800 54.840 -0.653 0.000 0.819 160 L CB 2.185 43.579 42.059 -1.108 0.000 1.294 160 L HN 0.517 nan 8.230 nan 0.000 0.414 161 E N 1.953 122.030 120.200 -0.204 0.000 2.260 161 E HA 0.267 4.618 4.350 0.002 0.000 0.266 161 E C -1.599 174.982 176.600 -0.032 0.000 0.887 161 E CA -0.692 55.643 56.400 -0.109 0.000 0.777 161 E CB 1.897 31.519 29.700 -0.131 0.000 1.205 161 E HN 0.684 nan 8.360 nan 0.000 0.414 162 D N 2.195 122.573 120.400 -0.037 0.000 2.478 162 D HA 0.059 4.700 4.640 0.002 0.000 0.269 162 D C 0.629 176.794 176.300 -0.226 0.000 1.232 162 D CA -0.366 53.509 54.000 -0.209 0.000 1.059 162 D CB 0.248 40.951 40.800 -0.162 0.000 1.104 162 D HN 0.383 nan 8.370 nan 0.000 0.566 163 F N -1.101 118.821 119.950 -0.046 0.000 2.546 163 F HA 0.055 4.583 4.527 0.002 0.000 0.298 163 F C 1.706 177.495 175.800 -0.017 0.000 1.120 163 F CA 0.551 58.534 58.000 -0.028 0.000 1.456 163 F CB -0.652 38.320 39.000 -0.047 0.000 1.088 163 F HN 0.257 nan 8.300 nan 0.000 0.572 164 N N -0.801 117.967 118.700 0.113 0.000 2.422 164 N HA 0.154 4.896 4.740 0.002 0.000 0.181 164 N C 1.553 177.085 175.510 0.035 0.000 1.080 164 N CA 0.891 53.982 53.050 0.067 0.000 0.893 164 N CB 0.276 38.790 38.487 0.045 0.000 0.973 164 N HN 0.213 nan 8.380 nan 0.000 0.456 165 G N -0.148 108.659 108.800 0.012 0.000 2.157 165 G HA2 -0.250 3.712 3.960 0.002 0.000 0.239 165 G HA3 -0.250 3.712 3.960 0.002 0.000 0.239 165 G C -0.575 174.316 174.900 -0.015 0.000 0.982 165 G CA -0.487 44.611 45.100 -0.003 0.000 0.650 165 G HN 0.254 nan 8.290 nan 0.000 0.527 166 N N 1.004 119.693 118.700 -0.018 0.000 2.452 166 N HA 0.336 5.077 4.740 0.002 0.000 0.266 166 N C 0.360 175.821 175.510 -0.081 0.000 1.175 166 N CA 0.304 53.338 53.050 -0.027 0.000 0.945 166 N CB 0.597 39.077 38.487 -0.012 0.000 1.063 166 N HN 0.462 nan 8.380 nan 0.000 0.472 167 R N 0.773 121.199 120.500 -0.123 0.000 2.338 167 R HA 0.425 4.767 4.340 0.002 0.000 0.317 167 R C 0.146 176.076 176.300 -0.617 0.000 0.968 167 R CA -0.578 55.321 56.100 -0.335 0.000 0.849 167 R CB 1.266 31.442 30.300 -0.206 0.000 1.128 167 R HN 0.589 nan 8.270 nan 0.000 0.448 168 T N -0.697 113.296 114.554 -0.935 0.000 2.901 168 T HA 0.748 5.099 4.350 0.002 0.000 0.293 168 T C -0.559 173.404 174.700 -1.228 0.000 1.084 168 T CA -0.730 60.883 62.100 -0.811 0.000 1.008 168 T CB 1.284 69.983 68.868 -0.282 0.000 1.170 168 T HN 0.308 nan 8.240 nan 0.000 0.509 169 F N -0.677 119.196 119.950 -0.128 0.000 2.692 169 F HA 0.874 5.402 4.527 0.002 0.000 0.320 169 F C -0.182 175.566 175.800 -0.086 0.000 1.123 169 F CA -1.177 56.722 58.000 -0.167 0.000 0.961 169 F CB 1.929 40.849 39.000 -0.134 0.000 1.383 169 F HN 1.046 nan 8.300 nan 0.000 0.483 170 A N 0.471 123.375 122.820 0.140 0.000 2.540 170 A HA 0.589 4.910 4.320 0.002 0.000 0.297 170 A C -2.224 175.439 177.584 0.131 0.000 1.056 170 A CA -0.421 51.746 52.037 0.216 0.000 0.700 170 A CB 1.430 20.707 19.000 0.461 0.000 1.280 170 A HN 0.890 nan 8.150 nan 0.000 0.398 171 H N 1.786 120.697 119.070 -0.265 0.000 2.609 171 H HA 0.626 5.183 4.556 0.002 0.000 0.344 171 H C -2.014 173.074 175.328 -0.400 0.000 1.040 171 H CA -0.206 55.727 56.048 -0.190 0.000 1.216 171 H CB 1.106 30.763 29.762 -0.175 0.000 1.529 171 H HN 0.621 nan 8.280 nan 0.000 0.519 172 Y N 2.182 122.339 120.300 -0.239 0.000 2.446 172 Y HA 0.373 4.924 4.550 0.002 0.000 0.345 172 Y C 1.201 177.009 175.900 -0.153 0.000 0.984 172 Y CA -0.270 57.809 58.100 -0.035 0.000 1.058 172 Y CB 2.089 40.641 38.460 0.153 0.000 1.220 172 Y HN 0.740 nan 8.280 nan 0.000 0.455 173 A N 1.552 124.468 122.820 0.160 0.000 1.908 173 A HA -0.036 4.286 4.320 0.002 0.000 0.218 173 A C 0.901 178.571 177.584 0.144 0.000 1.181 173 A CA 2.092 54.218 52.037 0.149 0.000 0.627 173 A CB -0.646 18.447 19.000 0.156 0.000 0.818 173 A HN 0.729 nan 8.150 nan 0.000 0.445 174 T N -5.093 109.569 114.554 0.181 0.000 2.883 174 T HA 0.596 4.947 4.350 0.002 0.000 0.301 174 T C -1.026 173.826 174.700 0.253 0.000 1.158 174 T CA -0.563 61.656 62.100 0.198 0.000 1.007 174 T CB 1.669 70.620 68.868 0.138 0.000 1.186 174 T HN 0.594 nan 8.240 nan 0.000 0.499 175 F N 0.976 120.968 119.950 0.072 0.000 2.574 175 F HA 0.776 5.304 4.527 0.003 0.000 0.313 175 F C -0.753 175.000 175.800 -0.077 0.000 1.130 175 F CA -0.750 57.233 58.000 -0.028 0.000 0.936 175 F CB 1.700 40.689 39.000 -0.019 0.000 1.219 175 F HN 0.948 nan 8.300 nan 0.000 0.445 176 R N 6.710 126.827 120.500 -0.639 0.000 2.626 176 R HA 0.641 4.983 4.340 0.002 0.000 0.274 176 R C -2.291 173.631 176.300 -0.629 0.000 1.031 176 R CA -0.721 55.099 56.100 -0.468 0.000 0.898 176 R CB 1.892 32.073 30.300 -0.198 0.000 1.222 176 R HN 0.827 nan 8.270 nan 0.000 0.455 177 L N 4.916 125.919 121.223 -0.366 0.000 2.322 177 L HA 0.415 4.757 4.340 0.002 0.000 0.281 177 L C -0.273 176.676 176.870 0.131 0.000 1.014 177 L CA -1.080 53.683 54.840 -0.128 0.000 0.815 177 L CB 1.610 43.687 42.059 0.030 0.000 1.247 177 L HN 0.541 nan 8.230 nan 0.000 0.421 178 L N 1.668 122.959 121.223 0.113 0.000 2.464 178 L HA 0.368 4.709 4.340 0.002 0.000 0.224 178 L C 1.122 178.016 176.870 0.040 0.000 1.219 178 L CA 0.483 55.402 54.840 0.132 0.000 0.831 178 L CB 0.218 42.279 42.059 0.003 0.000 1.284 178 L HN 0.615 nan 8.230 nan 0.000 0.522 179 G N -1.221 107.387 108.800 -0.320 0.000 2.588 179 G HA2 0.171 4.133 3.960 0.002 0.000 0.281 179 G HA3 0.171 4.133 3.960 0.002 0.000 0.281 179 G C 0.542 174.928 174.900 -0.857 0.000 1.236 179 G CA -0.250 44.309 45.100 -0.902 0.000 0.969 179 G HN 0.720 nan 8.290 nan 0.000 0.504 180 E N -1.208 118.414 120.200 -0.963 0.000 2.150 180 E HA -0.144 4.208 4.350 0.002 0.000 0.193 180 E C 2.436 178.806 176.600 -0.382 0.000 0.985 180 E CA 0.795 56.677 56.400 -0.864 0.000 0.814 180 E CB -0.006 29.462 29.700 -0.386 0.000 0.752 180 E HN 0.229 nan 8.360 nan 0.000 0.466 181 V N 1.448 121.161 119.914 -0.334 0.000 2.392 181 V HA -0.202 3.919 4.120 0.002 0.000 0.249 181 V C 0.796 176.599 176.094 -0.486 0.000 1.059 181 V CA 2.183 64.308 62.300 -0.292 0.000 1.051 181 V CB -0.142 31.558 31.823 -0.205 0.000 0.658 181 V HN 0.257 nan 8.190 nan 0.000 0.455 182 D N -0.825 119.300 120.400 -0.458 0.000 2.395 182 D HA 0.133 4.775 4.640 0.002 0.000 0.226 182 D C 0.183 176.237 176.300 -0.411 0.000 1.146 182 D CA -0.028 53.678 54.000 -0.489 0.000 0.830 182 D CB -0.243 40.413 40.800 -0.240 0.000 0.958 182 D HN 0.621 nan 8.370 nan 0.000 0.501 183 H N -0.282 118.697 119.070 -0.152 0.000 2.791 183 H HA -0.236 4.322 4.556 0.002 0.000 0.302 183 H C -0.183 175.334 175.328 0.316 0.000 1.198 183 H CA 0.439 56.539 56.048 0.086 0.000 1.145 183 H CB -2.911 26.724 29.762 -0.212 0.000 1.385 183 H HN 0.314 nan 8.280 nan 0.000 0.409 184 Y N -2.306 118.136 120.300 0.237 0.000 3.305 184 Y HA -0.308 4.243 4.550 0.003 0.000 0.212 184 Y C 1.396 177.479 175.900 0.306 0.000 1.248 184 Y CA 1.301 59.502 58.100 0.168 0.000 1.359 184 Y CB -1.911 36.570 38.460 0.035 0.000 1.407 184 Y HN 0.659 nan 8.280 nan 0.000 0.572 185 Q N 0.681 120.654 119.800 0.288 0.000 2.304 185 Q HA 0.175 4.517 4.340 0.002 0.000 0.301 185 Q C 0.019 176.044 176.000 0.043 0.000 1.063 185 Q CA -0.344 55.596 55.803 0.228 0.000 0.947 185 Q CB 0.453 29.242 28.738 0.085 0.000 1.201 185 Q HN 0.429 nan 8.270 nan 0.000 0.389 186 L N 3.926 125.028 121.223 -0.203 0.000 2.319 186 L HA 0.433 4.774 4.340 0.002 0.000 0.280 186 L C -1.009 175.606 176.870 -0.425 0.000 1.099 186 L CA 0.434 54.877 54.840 -0.662 0.000 0.828 186 L CB 0.889 42.164 42.059 -1.307 0.000 1.150 186 L HN 0.635 nan 8.230 nan 0.000 0.442 187 A N 6.360 128.915 122.820 -0.442 0.000 2.328 187 A HA 0.607 4.929 4.320 0.002 0.000 0.318 187 A C -1.169 176.236 177.584 -0.297 0.000 1.347 187 A CA -0.470 51.398 52.037 -0.281 0.000 0.842 187 A CB 0.333 19.218 19.000 -0.191 0.000 1.148 187 A HN 0.675 nan 8.150 nan 0.000 0.499 188 L N 2.967 124.064 121.223 -0.209 0.000 2.322 188 L HA 0.754 5.096 4.340 0.002 0.000 0.281 188 L C 0.784 177.666 176.870 0.020 0.000 1.014 188 L CA 0.154 54.919 54.840 -0.125 0.000 0.815 188 L CB 1.654 43.601 42.059 -0.187 0.000 1.247 188 L HN 0.684 nan 8.230 nan 0.000 0.421 189 G N 3.205 112.070 108.800 0.109 0.000 2.611 189 G HA2 0.196 4.157 3.960 0.002 0.000 0.273 189 G HA3 0.196 4.157 3.960 0.002 0.000 0.273 189 G C -0.460 174.603 174.900 0.271 0.000 1.305 189 G CA -0.667 44.532 45.100 0.165 0.000 1.010 189 G HN 0.537 nan 8.290 nan 0.000 0.509 190 K N -0.607 119.940 120.400 0.245 0.000 2.202 190 K HA 0.146 4.468 4.320 0.002 0.000 0.264 190 K C -0.412 176.395 176.600 0.346 0.000 1.010 190 K CA -0.509 55.955 56.287 0.295 0.000 0.940 190 K CB 1.379 34.000 32.500 0.201 0.000 0.983 190 K HN 0.327 nan 8.250 nan 0.000 0.475 191 F N 2.074 122.134 119.950 0.182 0.000 2.578 191 F HA -0.130 4.399 4.527 0.002 0.000 0.381 191 F C 1.470 177.270 175.800 -0.001 0.000 1.069 191 F CA 0.538 58.484 58.000 -0.090 0.000 1.231 191 F CB 0.577 39.537 39.000 -0.067 0.000 1.086 191 F HN 0.625 nan 8.300 nan 0.000 0.564 192 S N 3.541 118.931 115.700 -0.516 0.000 2.433 192 S HA 0.231 4.702 4.470 0.002 0.000 0.216 192 S C -0.124 174.147 174.600 -0.549 0.000 1.031 192 S CA 0.369 58.388 58.200 -0.302 0.000 0.931 192 S CB -0.317 62.859 63.200 -0.038 0.000 0.875 192 S HN 0.743 nan 8.310 nan 0.000 0.553 193 E N -0.939 118.792 120.200 -0.782 0.000 2.433 193 E HA 0.672 5.023 4.350 0.002 0.000 0.278 193 E C -0.794 175.517 176.600 -0.483 0.000 0.976 193 E CA -1.310 54.765 56.400 -0.541 0.000 0.793 193 E CB 1.434 30.997 29.700 -0.227 0.000 1.311 193 E HN 0.666 nan 8.360 nan 0.000 0.460 194 G N 0.444 109.249 108.800 0.008 0.000 2.050 194 G HA2 0.196 4.158 3.960 0.002 0.000 0.274 194 G HA3 0.196 4.158 3.960 0.002 0.000 0.274 194 G C 0.241 175.341 174.900 0.334 0.000 1.733 194 G CA -0.136 45.099 45.100 0.225 0.000 0.905 194 G HN 0.646 nan 8.290 nan 0.000 0.728 195 T N -0.811 113.887 114.554 0.241 0.000 2.897 195 T HA 0.022 4.374 4.350 0.002 0.000 0.271 195 T C 2.347 177.161 174.700 0.190 0.000 1.084 195 T CA 2.183 64.398 62.100 0.192 0.000 1.123 195 T CB 0.086 69.048 68.868 0.155 0.000 0.865 195 T HN 1.466 nan 8.240 nan 0.000 0.496 196 A N 1.201 124.140 122.820 0.198 0.000 2.169 196 A HA 0.570 4.892 4.320 0.002 0.000 0.212 196 A C 1.540 179.405 177.584 0.467 0.000 1.153 196 A CA 0.569 52.736 52.037 0.217 0.000 0.756 196 A CB -1.073 17.852 19.000 -0.126 0.000 0.813 196 A HN 1.405 nan 8.150 nan 0.000 0.471 197 G N -0.542 108.523 108.800 0.442 0.000 2.828 197 G HA2 -0.077 3.884 3.960 0.002 0.000 0.463 197 G HA3 -0.077 3.884 3.960 0.002 0.000 0.463 197 G C -0.752 174.309 174.900 0.267 0.000 1.394 197 G CA -0.030 45.225 45.100 0.258 0.000 0.862 197 G HN 0.560 nan 8.290 nan 0.000 0.540 198 D N -0.442 119.789 120.400 -0.282 0.000 2.359 198 D HA 0.631 5.273 4.640 0.002 0.000 0.230 198 D C 0.825 177.047 176.300 -0.130 0.000 1.118 198 D CA 0.137 53.995 54.000 -0.238 0.000 0.844 198 D CB 0.789 41.178 40.800 -0.686 0.000 1.059 198 D HN 0.347 nan 8.370 nan 0.000 0.493 199 S N 3.007 118.531 115.700 -0.293 0.000 2.730 199 S HA 0.103 4.574 4.470 0.002 0.000 0.244 199 S C 0.896 175.294 174.600 -0.337 0.000 1.022 199 S CA -0.369 57.439 58.200 -0.653 0.000 1.014 199 S CB 0.467 62.776 63.200 -1.485 0.000 0.963 199 S HN 0.435 nan 8.310 nan 0.000 0.540 200 L N 0.615 121.833 121.223 -0.008 0.000 2.672 200 L HA 0.420 4.761 4.340 0.002 0.000 0.236 200 L C 1.892 178.825 176.870 0.105 0.000 1.092 200 L CA 0.827 55.748 54.840 0.134 0.000 0.887 200 L CB -0.305 41.747 42.059 -0.011 0.000 1.168 200 L HN 0.091 nan 8.230 nan 0.000 0.502 201 S N 0.029 115.803 115.700 0.122 0.000 2.359 201 S HA -0.213 4.258 4.470 0.002 0.000 0.224 201 S C 1.851 176.469 174.600 0.030 0.000 1.035 201 S CA 1.834 60.094 58.200 0.100 0.000 1.018 201 S CB -0.519 62.770 63.200 0.149 0.000 0.876 201 S HN 0.451 nan 8.310 nan 0.000 0.448 202 L N 1.563 122.776 121.223 -0.016 0.000 2.103 202 L HA -0.226 4.115 4.340 0.002 0.000 0.215 202 L C 1.636 178.413 176.870 -0.156 0.000 1.080 202 L CA 2.066 56.831 54.840 -0.126 0.000 0.764 202 L CB -0.753 41.156 42.059 -0.249 0.000 0.890 202 L HN 0.378 nan 8.230 nan 0.000 0.435 203 H N -1.802 117.299 119.070 0.052 0.000 2.551 203 H HA 0.219 4.777 4.556 0.002 0.000 0.266 203 H C 1.117 176.400 175.328 -0.075 0.000 0.964 203 H CA 0.411 56.490 56.048 0.052 0.000 1.180 203 H CB 0.037 29.870 29.762 0.118 0.000 1.408 203 H HN 0.293 nan 8.280 nan 0.000 0.563 204 S N -0.322 115.363 115.700 -0.024 0.000 2.560 204 S HA 0.267 4.739 4.470 0.002 0.000 0.284 204 S C 1.432 176.000 174.600 -0.053 0.000 1.327 204 S CA 0.723 58.861 58.200 -0.104 0.000 1.055 204 S CB 0.017 63.173 63.200 -0.074 0.000 0.868 204 S HN 0.798 nan 8.310 nan 0.000 0.506 205 G N 3.920 112.676 108.800 -0.075 0.000 2.179 205 G HA2 -0.223 3.738 3.960 0.002 0.000 0.260 205 G HA3 -0.223 3.738 3.960 0.002 0.000 0.260 205 G C 0.016 174.939 174.900 0.038 0.000 0.977 205 G CA 0.228 45.316 45.100 -0.020 0.000 0.641 205 G HN 0.746 nan 8.290 nan 0.000 0.533 206 R N 0.966 121.511 120.500 0.076 0.000 2.532 206 R HA 0.523 4.865 4.340 0.002 0.000 0.295 206 R C -2.449 174.043 176.300 0.320 0.000 0.968 206 R CA -1.880 54.335 56.100 0.193 0.000 0.916 206 R CB 2.043 32.491 30.300 0.247 0.000 1.124 206 R HN 0.143 nan 8.270 nan 0.000 0.463 207 P HA 0.029 nan 4.420 nan 0.000 0.276 207 P C -0.841 176.779 177.300 0.534 0.000 1.244 207 P CA -0.307 63.057 63.100 0.440 0.000 0.801 207 P CB 0.588 32.510 31.700 0.369 0.000 1.006 208 F N 1.407 121.591 119.950 0.390 0.000 2.399 208 F HA 0.371 4.899 4.527 0.002 0.000 0.342 208 F C 0.691 176.704 175.800 0.355 0.000 1.106 208 F CA 0.760 58.795 58.000 0.058 0.000 1.196 208 F CB 0.805 39.737 39.000 -0.113 0.000 1.163 208 F HN 0.295 nan 8.300 nan 0.000 0.547 209 T N 2.496 116.939 114.554 -0.185 0.000 2.893 209 T HA 0.769 5.121 4.350 0.002 0.000 0.291 209 T C -0.488 174.146 174.700 -0.110 0.000 1.028 209 T CA -0.203 61.955 62.100 0.096 0.000 0.995 209 T CB 1.567 70.507 68.868 0.120 0.000 1.051 209 T HN 0.819 nan 8.240 nan 0.000 0.470 210 T N 0.343 114.935 114.554 0.062 0.000 2.864 210 T HA 0.408 4.759 4.350 0.002 0.000 0.289 210 T C 0.988 175.634 174.700 -0.090 0.000 1.082 210 T CA -0.412 61.657 62.100 -0.051 0.000 1.009 210 T CB 0.798 69.668 68.868 0.003 0.000 1.234 210 T HN 0.836 nan 8.240 nan 0.000 0.526 211 Y N 0.732 120.978 120.300 -0.090 0.000 2.403 211 Y HA 0.038 4.589 4.550 0.002 0.000 0.291 211 Y C 1.241 177.098 175.900 -0.071 0.000 1.143 211 Y CA 1.369 59.414 58.100 -0.092 0.000 1.257 211 Y CB -0.933 37.391 38.460 -0.227 0.000 0.984 211 Y HN 0.652 nan 8.280 nan 0.000 0.550 212 D N 0.199 120.474 120.400 -0.207 0.000 2.431 212 D HA 0.379 5.021 4.640 0.002 0.000 0.213 212 D C 0.138 176.349 176.300 -0.147 0.000 1.130 212 D CA 0.326 54.283 54.000 -0.072 0.000 0.834 212 D CB 0.108 40.863 40.800 -0.076 0.000 0.985 212 D HN 0.365 nan 8.370 nan 0.000 0.504 213 A N 0.909 123.608 122.820 -0.201 0.000 2.876 213 A HA 0.283 4.604 4.320 0.002 0.000 0.309 213 A C -1.274 175.914 177.584 -0.660 0.000 1.168 213 A CA -0.770 50.996 52.037 -0.451 0.000 0.762 213 A CB 0.606 19.373 19.000 -0.389 0.000 1.262 213 A HN -0.019 nan 8.150 nan 0.000 0.435 214 D N 1.284 121.319 120.400 -0.609 0.000 2.339 214 D HA 0.252 4.894 4.640 0.002 0.000 0.241 214 D C 0.276 176.219 176.300 -0.596 0.000 1.183 214 D CA 0.244 53.983 54.000 -0.436 0.000 0.859 214 D CB 0.414 41.088 40.800 -0.210 0.000 1.067 214 D HN 0.565 nan 8.370 nan 0.000 0.484 215 H N 2.021 121.056 119.070 -0.057 0.000 3.078 215 H HA 0.124 4.681 4.556 0.002 0.000 0.263 215 H C 0.035 175.397 175.328 0.056 0.000 1.177 215 H CA -0.377 55.642 56.048 -0.048 0.000 1.128 215 H CB 0.395 30.098 29.762 -0.099 0.000 1.623 215 H HN 0.481 nan 8.280 nan 0.000 0.592 216 D N 0.606 121.088 120.400 0.137 0.000 2.376 216 D HA 0.012 4.653 4.640 0.002 0.000 0.268 216 D C 1.231 177.600 176.300 0.115 0.000 1.252 216 D CA -0.191 53.910 54.000 0.167 0.000 1.041 216 D CB 0.422 41.329 40.800 0.178 0.000 1.109 216 D HN -0.022 nan 8.370 nan 0.000 0.552 217 S N -2.388 113.376 115.700 0.107 0.000 2.575 217 S HA 0.246 4.717 4.470 0.002 0.000 0.237 217 S C 0.339 174.965 174.600 0.044 0.000 0.975 217 S CA -0.635 57.608 58.200 0.072 0.000 0.960 217 S CB -0.505 62.738 63.200 0.072 0.000 0.822 217 S HN 0.446 nan 8.310 nan 0.000 0.472 218 S N 0.895 116.616 115.700 0.035 0.000 2.654 218 S HA 0.437 4.908 4.470 0.002 0.000 0.283 218 S C 0.886 175.487 174.600 0.001 0.000 1.180 218 S CA -0.614 57.592 58.200 0.009 0.000 1.021 218 S CB 0.862 64.055 63.200 -0.011 0.000 1.018 218 S HN 0.267 nan 8.310 nan 0.000 0.532 219 N N 1.187 119.885 118.700 -0.004 0.000 2.453 219 N HA 0.022 4.763 4.740 0.002 0.000 0.183 219 N C 0.397 175.901 175.510 -0.011 0.000 1.041 219 N CA 0.674 53.721 53.050 -0.006 0.000 0.900 219 N CB -0.120 38.365 38.487 -0.004 0.000 0.961 219 N HN 0.632 nan 8.380 nan 0.000 0.443 220 S N -1.030 114.660 115.700 -0.017 0.000 2.801 220 S HA 0.335 4.806 4.470 0.002 0.000 0.312 220 S C -0.379 174.202 174.600 -0.031 0.000 1.112 220 S CA -0.975 57.213 58.200 -0.020 0.000 0.943 220 S CB 1.299 64.489 63.200 -0.018 0.000 1.269 220 S HN 0.065 nan 8.310 nan 0.000 0.558 221 N N -0.147 118.534 118.700 -0.031 0.000 2.527 221 N HA 0.226 4.968 4.740 0.002 0.000 0.236 221 N C 0.495 175.957 175.510 -0.081 0.000 0.999 221 N CA -0.492 52.534 53.050 -0.040 0.000 0.935 221 N CB 0.467 38.949 38.487 -0.008 0.000 1.132 221 N HN 0.622 nan 8.380 nan 0.000 0.511 222 c N 2.564 121.062 118.600 -0.170 0.000 2.411 222 c HA -0.089 4.482 4.570 0.002 0.000 0.279 222 c C 2.539 176.295 174.090 -0.556 0.000 1.288 222 c CA 1.243 57.333 56.329 -0.398 0.000 1.764 222 c CB -1.314 40.847 42.510 -0.580 0.000 1.974 222 c HN 0.855 nan 8.230 nan 0.000 0.498 223 A N 0.230 122.839 122.820 -0.351 0.000 1.877 223 A HA -0.096 4.226 4.320 0.002 0.000 0.216 223 A C 2.267 179.963 177.584 0.187 0.000 1.186 223 A CA 2.258 54.270 52.037 -0.040 0.000 0.620 223 A CB -0.726 18.362 19.000 0.147 0.000 0.822 223 A HN 0.355 nan 8.150 nan 0.000 0.443 224 V N 0.882 120.913 119.914 0.195 0.000 2.237 224 V HA -0.265 3.857 4.120 0.002 0.000 0.245 224 V C 2.467 178.615 176.094 0.089 0.000 1.046 224 V CA 1.851 64.294 62.300 0.238 0.000 1.007 224 V CB -0.799 31.134 31.823 0.183 0.000 0.638 224 V HN 0.523 nan 8.190 nan 0.000 0.445 225 I N 0.979 121.563 120.570 0.024 0.000 2.145 225 I HA -0.209 3.962 4.170 0.002 0.000 0.244 225 I C 2.368 178.545 176.117 0.100 0.000 1.075 225 I CA 2.540 63.859 61.300 0.032 0.000 1.332 225 I CB -1.068 36.912 38.000 -0.033 0.000 1.033 225 I HN 0.487 nan 8.210 nan 0.000 0.410 226 V N -3.164 116.753 119.914 0.005 0.000 3.621 226 V HA 0.209 4.331 4.120 0.002 0.000 0.285 226 V C 0.980 177.168 176.094 0.156 0.000 1.346 226 V CA -0.088 62.286 62.300 0.123 0.000 1.104 226 V CB -0.827 30.939 31.823 -0.094 0.000 0.913 226 V HN 0.590 nan 8.190 nan 0.000 0.432 227 H N 0.104 119.126 119.070 -0.080 0.000 2.929 227 H HA -0.108 4.449 4.556 0.002 0.000 0.341 227 H C 0.362 175.731 175.328 0.069 0.000 1.258 227 H CA 0.761 56.639 56.048 -0.283 0.000 1.185 227 H CB -1.016 28.488 29.762 -0.430 0.000 1.553 227 H HN 0.900 nan 8.280 nan 0.000 0.438 228 G N -0.608 108.372 108.800 0.300 0.000 2.588 228 G HA2 0.748 4.709 3.960 0.002 0.000 0.281 228 G HA3 0.748 4.709 3.960 0.002 0.000 0.281 228 G C -1.721 173.348 174.900 0.280 0.000 1.223 228 G CA -0.119 45.180 45.100 0.333 0.000 0.871 228 G HN 0.870 nan 8.290 nan 0.000 0.492 229 A N -1.125 121.710 122.820 0.025 0.000 2.488 229 A HA 0.770 5.092 4.320 0.002 0.000 0.295 229 A C -1.488 175.590 177.584 -0.843 0.000 1.045 229 A CA -0.260 51.477 52.037 -0.500 0.000 0.703 229 A CB 0.995 19.353 19.000 -1.069 0.000 1.271 229 A HN 1.370 nan 8.150 nan 0.000 0.400 230 W N 2.008 122.151 121.300 -1.928 0.000 2.882 230 W HA 0.316 4.977 4.660 0.002 0.000 0.382 230 W C -1.328 174.199 176.519 -1.653 0.000 1.143 230 W CA -0.720 55.489 57.345 -1.893 0.000 1.155 230 W CB 0.789 29.208 29.460 -1.735 0.000 1.466 230 W HN 0.741 nan 8.180 nan 0.000 0.570 231 W N 4.030 124.826 121.300 -0.840 0.000 1.496 231 W HA 0.155 4.817 4.660 0.002 0.000 0.422 231 W C -0.614 175.929 176.519 0.040 0.000 0.638 231 W CA -0.296 56.871 57.345 -0.298 0.000 2.105 231 W CB -1.133 28.198 29.460 -0.215 0.000 1.639 231 W HN 0.038 nan 8.180 nan 0.000 0.304 232 Y N 0.916 121.387 120.300 0.286 0.000 2.578 232 Y HA 0.074 4.625 4.550 0.002 0.000 0.339 232 Y C 1.149 177.233 175.900 0.306 0.000 1.231 232 Y CA 0.669 58.984 58.100 0.359 0.000 1.461 232 Y CB 0.422 38.987 38.460 0.175 0.000 1.323 232 Y HN 0.252 nan 8.280 nan 0.000 0.590 233 A N 1.454 124.549 122.820 0.457 0.000 2.686 233 A HA 0.408 4.729 4.320 0.002 0.000 0.221 233 A C 0.208 177.890 177.584 0.164 0.000 2.249 233 A CA 0.597 52.768 52.037 0.223 0.000 1.005 233 A CB -0.398 18.656 19.000 0.090 0.000 1.391 233 A HN 0.819 nan 8.150 nan 0.000 0.536 234 S N -2.361 113.401 115.700 0.103 0.000 2.730 234 S HA 0.340 4.812 4.470 0.002 0.000 0.150 234 S C -0.254 174.329 174.600 -0.029 0.000 1.139 234 S CA -0.038 58.180 58.200 0.030 0.000 1.155 234 S CB -0.090 63.117 63.200 0.012 0.000 1.682 234 S HN 0.482 nan 8.310 nan 0.000 0.452 235 c N 0.531 119.102 118.600 -0.049 0.000 2.544 235 c HA 0.595 5.166 4.570 0.002 0.000 0.475 235 c C 0.090 174.448 174.090 0.447 0.000 1.360 235 c CA 0.121 56.513 56.329 0.105 0.000 2.555 235 c CB -0.478 41.986 42.510 -0.077 0.000 3.012 235 c HN 0.899 nan 8.230 nan 0.000 0.552 236 Y N -1.649 118.789 120.300 0.230 0.000 2.638 236 Y HA 0.623 5.174 4.550 0.003 0.000 0.335 236 Y C 0.379 176.410 175.900 0.218 0.000 1.155 236 Y CA -0.945 57.408 58.100 0.422 0.000 1.046 236 Y CB 0.615 39.331 38.460 0.426 0.000 1.303 236 Y HN -0.280 nan 8.280 nan 0.000 0.460 237 R N 0.781 121.636 120.500 0.590 0.000 2.279 237 R HA 0.252 4.594 4.340 0.002 0.000 0.195 237 R C -0.459 176.060 176.300 0.364 0.000 0.905 237 R CA 0.781 57.056 56.100 0.292 0.000 1.044 237 R CB 0.855 31.204 30.300 0.081 0.000 1.056 237 R HN 0.793 nan 8.270 nan 0.000 0.535 238 S N -0.132 115.849 115.700 0.469 0.000 2.569 238 S HA 0.478 4.949 4.470 0.002 0.000 0.280 238 S C -0.646 173.460 174.600 -0.823 0.000 1.111 238 S CA -0.851 57.338 58.200 -0.020 0.000 0.887 238 S CB 2.334 65.531 63.200 -0.006 0.000 1.095 238 S HN 0.049 nan 8.310 nan 0.000 0.476 239 N N 0.644 118.693 118.700 -1.085 0.000 2.620 239 N HA 0.280 5.021 4.740 0.002 0.000 0.277 239 N C 0.001 174.929 175.510 -0.970 0.000 1.726 239 N CA -0.164 52.000 53.050 -1.476 0.000 0.840 239 N CB -0.169 37.372 38.487 -1.577 0.000 1.379 239 N HN 0.665 nan 8.380 nan 0.000 0.506 240 L N -0.667 119.897 121.223 -1.097 0.000 2.456 240 L HA 0.088 4.430 4.340 0.002 0.000 0.224 240 L C 0.745 177.482 176.870 -0.221 0.000 1.148 240 L CA 0.622 55.216 54.840 -0.409 0.000 0.825 240 L CB -0.056 41.950 42.059 -0.087 0.000 0.937 240 L HN 0.274 nan 8.230 nan 0.000 0.450 241 N N 0.194 118.770 118.700 -0.206 0.000 2.268 241 N HA 0.094 4.836 4.740 0.002 0.000 0.204 241 N C 0.778 176.347 175.510 0.099 0.000 1.124 241 N CA 0.150 53.277 53.050 0.128 0.000 0.838 241 N CB 0.441 39.154 38.487 0.377 0.000 0.994 241 N HN 0.176 nan 8.380 nan 0.000 0.489 242 G N -0.083 108.664 108.800 -0.087 0.000 2.588 242 G HA2 0.174 4.135 3.960 0.002 0.000 0.278 242 G HA3 0.174 4.135 3.960 0.002 0.000 0.278 242 G C 0.007 174.935 174.900 0.047 0.000 1.307 242 G CA -0.533 44.559 45.100 -0.013 0.000 1.016 242 G HN 0.166 nan 8.290 nan 0.000 0.503 243 R N -0.879 119.641 120.500 0.033 0.000 2.442 243 R HA 0.141 4.482 4.340 0.002 0.000 0.291 243 R C -0.710 175.600 176.300 0.015 0.000 1.069 243 R CA -0.375 55.721 56.100 -0.007 0.000 1.022 243 R CB 0.132 30.231 30.300 -0.335 0.000 0.976 243 R HN 0.544 nan 8.270 nan 0.000 0.443 244 Y N 2.435 122.757 120.300 0.037 0.000 2.397 244 Y HA 0.318 4.870 4.550 0.003 0.000 0.335 244 Y C -0.442 175.611 175.900 0.255 0.000 1.213 244 Y CA 0.411 58.577 58.100 0.109 0.000 1.391 244 Y CB 1.104 39.617 38.460 0.088 0.000 1.293 244 Y HN 0.695 nan 8.280 nan 0.000 0.557 245 A N 4.510 127.160 122.820 -0.282 0.000 2.427 245 A HA 0.469 4.791 4.320 0.002 0.000 0.298 245 A C 0.072 177.600 177.584 -0.094 0.000 1.036 245 A CA -0.190 51.832 52.037 -0.025 0.000 0.701 245 A CB 0.760 19.750 19.000 -0.017 0.000 1.250 245 A HN 1.097 nan 8.150 nan 0.000 0.412 246 V N 0.421 120.391 119.914 0.093 0.000 3.129 246 V HA 0.302 4.423 4.120 0.002 0.000 0.259 246 V C 0.577 176.610 176.094 -0.102 0.000 1.116 246 V CA 1.658 64.080 62.300 0.203 0.000 1.127 246 V CB -1.013 30.930 31.823 0.199 0.000 0.742 246 V HN 1.564 nan 8.190 nan 0.000 0.474 247 S N -1.439 113.970 115.700 -0.486 0.000 2.625 247 S HA 0.471 4.943 4.470 0.002 0.000 0.271 247 S C 0.363 174.404 174.600 -0.932 0.000 1.161 247 S CA 0.167 57.719 58.200 -1.081 0.000 0.820 247 S CB 1.626 64.499 63.200 -0.545 0.000 1.137 247 S HN 0.222 nan 8.310 nan 0.000 0.470 248 E N 0.971 120.627 120.200 -0.906 0.000 2.265 248 E HA -0.016 4.335 4.350 0.002 0.000 0.196 248 E C 1.746 178.168 176.600 -0.298 0.000 0.996 248 E CA 1.816 57.968 56.400 -0.414 0.000 0.832 248 E CB -0.559 29.002 29.700 -0.232 0.000 0.756 248 E HN 0.761 nan 8.360 nan 0.000 0.491 249 A N 0.168 122.809 122.820 -0.298 0.000 2.016 249 A HA 0.245 4.566 4.320 0.002 0.000 0.217 249 A C 2.182 179.625 177.584 -0.233 0.000 1.162 249 A CA 1.086 52.990 52.037 -0.221 0.000 0.662 249 A CB -0.295 18.597 19.000 -0.180 0.000 0.812 249 A HN 0.337 nan 8.150 nan 0.000 0.450 250 A N -0.562 122.093 122.820 -0.275 0.000 2.307 250 A HA 0.635 4.957 4.320 0.002 0.000 0.218 250 A C 1.188 178.513 177.584 -0.432 0.000 1.228 250 A CA 0.495 52.355 52.037 -0.296 0.000 0.857 250 A CB -0.837 18.027 19.000 -0.226 0.000 0.897 250 A HN 0.901 nan 8.150 nan 0.000 0.495 251 A N 1.080 123.687 122.820 -0.355 0.000 2.561 251 A HA 0.344 4.666 4.320 0.002 0.000 0.234 251 A C 0.173 177.518 177.584 -0.398 0.000 1.055 251 A CA 0.159 52.007 52.037 -0.316 0.000 0.756 251 A CB -0.197 18.669 19.000 -0.224 0.000 0.986 251 A HN 0.615 nan 8.150 nan 0.000 0.505 252 H N 1.239 120.239 119.070 -0.118 0.000 2.495 252 H HA 0.179 4.736 4.556 0.002 0.000 0.350 252 H C 1.000 176.225 175.328 -0.171 0.000 1.202 252 H CA -0.306 55.662 56.048 -0.134 0.000 1.322 252 H CB 1.205 30.908 29.762 -0.099 0.000 1.544 252 H HN 0.892 nan 8.280 nan 0.000 0.565 253 K N 1.061 121.377 120.400 -0.141 0.000 2.020 253 K HA -0.162 4.159 4.320 0.002 0.000 0.212 253 K C -0.427 175.956 176.600 -0.360 0.000 1.050 253 K CA 1.669 57.727 56.287 -0.383 0.000 0.929 253 K CB 0.103 32.211 32.500 -0.654 0.000 0.714 253 K HN 0.378 nan 8.250 nan 0.000 0.443 254 Y N -0.556 119.804 120.300 0.100 0.000 2.328 254 Y HA 0.482 5.034 4.550 0.002 0.000 0.333 254 Y C 0.553 176.521 175.900 0.115 0.000 0.958 254 Y CA -0.862 57.340 58.100 0.170 0.000 1.167 254 Y CB 1.907 40.501 38.460 0.224 0.000 1.151 254 Y HN 0.098 nan 8.280 nan 0.000 0.470 255 G N 1.669 110.616 108.800 0.246 0.000 3.252 255 G HA2 0.491 4.453 3.960 0.002 0.000 0.181 255 G HA3 0.491 4.453 3.960 0.002 0.000 0.181 255 G C -0.746 174.175 174.900 0.035 0.000 1.187 255 G CA -1.010 44.166 45.100 0.126 0.000 0.886 255 G HN 0.505 nan 8.290 nan 0.000 0.615 256 I N 2.405 122.992 120.570 0.028 0.000 2.268 256 I HA 0.178 4.350 4.170 0.002 0.000 0.298 256 I C -0.774 175.439 176.117 0.160 0.000 1.185 256 I CA -0.077 61.222 61.300 -0.001 0.000 1.548 256 I CB -0.261 37.724 38.000 -0.025 0.000 1.492 256 I HN 0.065 nan 8.210 nan 0.000 0.711 257 D N 4.217 124.694 120.400 0.129 0.000 2.198 257 D HA 0.281 4.922 4.640 0.002 0.000 0.247 257 D C -0.933 175.618 176.300 0.420 0.000 1.010 257 D CA -0.247 53.953 54.000 0.332 0.000 0.880 257 D CB 2.245 43.283 40.800 0.396 0.000 1.209 257 D HN 0.380 nan 8.370 nan 0.000 0.451 258 W N 1.962 123.468 121.300 0.344 0.000 2.453 258 W HA 0.396 5.058 4.660 0.003 0.000 0.310 258 W C 0.274 176.956 176.519 0.272 0.000 1.000 258 W CA -0.791 56.707 57.345 0.256 0.000 1.367 258 W CB 1.513 31.055 29.460 0.136 0.000 1.269 258 W HN 0.541 nan 8.180 nan 0.000 0.418 259 A N 2.789 125.643 122.820 0.057 0.000 1.892 259 A HA -0.263 4.058 4.320 0.002 0.000 0.218 259 A C 2.033 179.660 177.584 0.071 0.000 1.188 259 A CA 2.691 54.773 52.037 0.074 0.000 0.631 259 A CB -0.808 18.198 19.000 0.009 0.000 0.822 259 A HN 0.670 nan 8.150 nan 0.000 0.447 260 S N -0.779 114.917 115.700 -0.007 0.000 2.515 260 S HA 0.210 4.682 4.470 0.002 0.000 0.231 260 S C 1.532 176.275 174.600 0.239 0.000 0.987 260 S CA 0.841 59.089 58.200 0.080 0.000 0.936 260 S CB -0.528 62.691 63.200 0.031 0.000 0.766 260 S HN 0.700 nan 8.310 nan 0.000 0.528 261 G N 2.018 111.074 108.800 0.427 0.000 2.672 261 G HA2 0.184 4.145 3.960 0.002 0.000 0.200 261 G HA3 0.184 4.145 3.960 0.002 0.000 0.200 261 G C 1.225 176.291 174.900 0.275 0.000 1.819 261 G CA -0.498 44.876 45.100 0.455 0.000 0.902 261 G HN 0.388 nan 8.290 nan 0.000 0.512 262 R N 0.525 121.197 120.500 0.286 0.000 2.317 262 R HA 0.302 4.644 4.340 0.002 0.000 0.208 262 R C 0.992 177.329 176.300 0.061 0.000 0.914 262 R CA 0.529 56.667 56.100 0.063 0.000 1.060 262 R CB 0.086 30.315 30.300 -0.119 0.000 1.015 262 R HN 0.691 nan 8.270 nan 0.000 0.498 263 G N 0.894 109.801 108.800 0.178 0.000 2.758 263 G HA2 -0.238 3.723 3.960 0.002 0.000 0.686 263 G HA3 -0.238 3.723 3.960 0.002 0.000 0.686 263 G C -0.300 174.766 174.900 0.277 0.000 1.389 263 G CA -0.807 44.395 45.100 0.171 0.000 0.845 263 G HN 0.007 nan 8.290 nan 0.000 0.572 264 V N 1.665 121.725 119.914 0.243 0.000 2.673 264 V HA 0.421 4.543 4.120 0.002 0.000 0.303 264 V C 2.001 178.258 176.094 0.272 0.000 1.046 264 V CA 2.175 64.636 62.300 0.269 0.000 1.126 264 V CB 0.579 32.489 31.823 0.145 0.000 0.934 264 V HN 2.844 nan 8.190 nan 0.000 0.487 265 G N 3.412 112.336 108.800 0.206 0.000 2.176 265 G HA2 -0.209 3.752 3.960 0.002 0.000 0.253 265 G HA3 -0.209 3.752 3.960 0.002 0.000 0.253 265 G C 0.158 174.899 174.900 -0.265 0.000 0.979 265 G CA 0.122 45.203 45.100 -0.031 0.000 0.641 265 G HN 0.826 nan 8.290 nan 0.000 0.530 266 H N 1.356 120.462 119.070 0.060 0.000 2.645 266 H HA 0.300 4.858 4.556 0.002 0.000 0.257 266 H C -2.447 172.845 175.328 -0.060 0.000 1.269 266 H CA -1.120 54.926 56.048 -0.003 0.000 1.409 266 H CB 1.837 31.583 29.762 -0.027 0.000 1.434 266 H HN 0.311 nan 8.280 nan 0.000 0.505 267 P HA 0.090 nan 4.420 nan 0.000 0.274 267 P C -0.523 176.662 177.300 -0.191 0.000 1.256 267 P CA -0.169 62.954 63.100 0.037 0.000 0.795 267 P CB 1.316 33.074 31.700 0.095 0.000 1.038 268 Y N -0.750 119.445 120.300 -0.174 0.000 2.534 268 Y HA 0.414 4.965 4.550 0.002 0.000 0.329 268 Y C 2.173 177.660 175.900 -0.687 0.000 1.154 268 Y CA -0.519 57.335 58.100 -0.410 0.000 1.192 268 Y CB 1.543 39.842 38.460 -0.269 0.000 1.275 268 Y HN 0.280 nan 8.280 nan 0.000 0.491 269 R N 0.408 120.456 120.500 -0.755 0.000 2.128 269 R HA 0.243 4.585 4.340 0.002 0.000 0.211 269 R C -0.328 175.910 176.300 -0.103 0.000 1.067 269 R CA 0.676 56.403 56.100 -0.621 0.000 1.010 269 R CB 0.393 30.268 30.300 -0.708 0.000 0.922 269 R HN 0.691 nan 8.270 nan 0.000 0.457 270 R N -0.160 120.268 120.500 -0.120 0.000 2.744 270 R HA 0.533 4.875 4.340 0.002 0.000 0.279 270 R C -1.598 174.613 176.300 -0.148 0.000 0.977 270 R CA -0.824 55.230 56.100 -0.077 0.000 0.906 270 R CB 2.949 33.201 30.300 -0.081 0.000 1.197 270 R HN -0.110 nan 8.270 nan 0.000 0.463 271 V N 2.202 122.016 119.914 -0.167 0.000 2.932 271 V HA 0.533 4.654 4.120 0.002 0.000 0.307 271 V C -0.855 175.094 176.094 -0.242 0.000 1.147 271 V CA -0.848 61.308 62.300 -0.239 0.000 0.951 271 V CB 2.615 34.306 31.823 -0.220 0.000 1.031 271 V HN 0.689 nan 8.190 nan 0.000 0.426 272 R N 3.821 124.159 120.500 -0.271 0.000 2.725 272 R HA 0.801 5.143 4.340 0.002 0.000 0.277 272 R C -1.420 174.676 176.300 -0.340 0.000 0.987 272 R CA -0.853 55.063 56.100 -0.307 0.000 0.901 272 R CB 2.672 32.810 30.300 -0.269 0.000 1.207 272 R HN 0.606 nan 8.270 nan 0.000 0.463 273 M N 3.981 123.283 119.600 -0.497 0.000 2.393 273 M HA 0.596 5.078 4.480 0.002 0.000 0.316 273 M C -0.545 175.301 176.300 -0.756 0.000 1.087 273 M CA -0.617 54.296 55.300 -0.646 0.000 0.937 273 M CB 2.212 34.276 32.600 -0.892 0.000 1.668 273 M HN 0.527 nan 8.290 nan 0.000 0.438 274 M N 2.298 121.719 119.600 -0.299 0.000 2.520 274 M HA 0.712 5.193 4.480 0.002 0.000 0.280 274 M C -2.279 174.261 176.300 0.400 0.000 1.232 274 M CA -0.913 54.423 55.300 0.061 0.000 0.892 274 M CB 2.209 34.827 32.600 0.029 0.000 1.728 274 M HN 0.662 nan 8.290 nan 0.000 0.475 275 L N 1.409 122.960 121.223 0.548 0.000 2.354 275 L HA 0.825 5.166 4.340 0.002 0.000 0.269 275 L C -0.450 176.736 176.870 0.527 0.000 1.005 275 L CA -0.615 54.559 54.840 0.558 0.000 0.819 275 L CB 2.384 44.705 42.059 0.436 0.000 1.311 275 L HN 0.904 nan 8.230 nan 0.000 0.423 276 R N 0.000 120.642 120.500 0.237 0.000 2.786 276 R HA 0.000 4.341 4.340 0.002 0.000 0.208 276 R CA 0.000 55.938 56.100 -0.270 0.000 0.921 276 R CB 0.000 29.615 30.300 -1.142 0.000 0.687 276 R HN 0.000 nan 8.270 nan 0.000 0.535