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 3l0c_1_B DATA FIRST_RESID 77 DATA SEQUENCE QYLLPEAKAQ DSDKICVVID LDETLVHSSF KPVNNADFII PVEIDGVVHQ DATA SEQUENCE VYVLKRPHVD EFLQRMGELF ECVLFTASLA KYADPVADLL DKWGAFRARL DATA SEQUENCE FRESCVFHRG NYVKDLSRLG RDLRRVLILA NSPASYVFHP DNAVPVASWF DATA SEQUENCE DNMSDTELHD LLPFFEQLSR VDDVYSVLR 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 77 Q HA 0.000 nan 4.340 nan 0.000 0.214 77 Q C 0.000 175.897 176.000 -0.171 0.000 1.003 77 Q CA 0.000 55.710 55.803 -0.156 0.000 1.022 77 Q CB 0.000 28.655 28.738 -0.138 0.000 1.108 78 Y N 1.363 121.674 120.300 0.019 0.000 2.496 78 Y HA 0.523 5.075 4.550 0.003 0.000 0.331 78 Y C 1.792 177.690 175.900 -0.003 0.000 1.140 78 Y CA -0.663 57.446 58.100 0.016 0.000 1.166 78 Y CB 1.325 39.793 38.460 0.014 0.000 1.249 78 Y HN 0.301 nan 8.280 nan 0.000 0.479 79 L N 0.998 122.346 121.223 0.209 0.000 2.191 79 L HA -0.079 4.262 4.340 0.002 0.000 0.212 79 L C -0.009 176.854 176.870 -0.013 0.000 1.103 79 L CA 1.247 56.114 54.840 0.045 0.000 0.769 79 L CB -0.265 41.776 42.059 -0.029 0.000 0.908 79 L HN 0.376 nan 8.230 nan 0.000 0.438 80 L N -1.088 120.139 121.223 0.007 0.000 2.319 80 L HA 0.461 4.803 4.340 0.002 0.000 0.267 80 L C -2.203 174.672 176.870 0.008 0.000 1.011 80 L CA -2.007 52.815 54.840 -0.030 0.000 0.818 80 L CB 1.457 43.474 42.059 -0.069 0.000 1.316 80 L HN -0.202 nan 8.230 nan 0.000 0.432 81 P HA 0.120 nan 4.420 nan 0.000 0.282 81 P C -0.857 176.440 177.300 -0.005 0.000 1.287 81 P CA -0.674 62.433 63.100 0.012 0.000 0.792 81 P CB 0.458 32.162 31.700 0.007 0.000 1.163 82 E N 0.051 120.253 120.200 0.004 0.000 2.568 82 E HA 0.085 4.437 4.350 0.002 0.000 0.262 82 E C -0.373 176.219 176.600 -0.014 0.000 0.961 82 E CA -0.267 56.129 56.400 -0.007 0.000 0.945 82 E CB 0.316 30.018 29.700 0.004 0.000 0.924 82 E HN 0.479 nan 8.360 nan 0.000 0.467 83 A N 5.182 127.988 122.820 -0.022 0.000 2.511 83 A HA 0.053 4.375 4.320 0.002 0.000 0.242 83 A C 0.121 177.697 177.584 -0.013 0.000 1.069 83 A CA -0.004 52.021 52.037 -0.020 0.000 0.763 83 A CB 0.190 19.176 19.000 -0.023 0.000 1.001 83 A HN 0.692 nan 8.150 nan 0.000 0.498 84 K N 1.595 121.988 120.400 -0.011 0.000 2.561 84 K HA 0.110 4.431 4.320 0.002 0.000 0.280 84 K C 1.454 178.047 176.600 -0.012 0.000 0.975 84 K CA 0.473 56.754 56.287 -0.010 0.000 1.024 84 K CB 0.412 32.907 32.500 -0.009 0.000 0.883 84 K HN 0.788 nan 8.250 nan 0.000 0.496 85 A N 3.167 125.980 122.820 -0.011 0.000 1.908 85 A HA -0.254 4.068 4.320 0.002 0.000 0.218 85 A C 1.995 179.569 177.584 -0.017 0.000 1.181 85 A CA 1.827 53.857 52.037 -0.013 0.000 0.627 85 A CB -0.561 18.432 19.000 -0.011 0.000 0.818 85 A HN 0.926 nan 8.150 nan 0.000 0.445 86 Q N -0.858 118.931 119.800 -0.018 0.000 2.291 86 Q HA -0.220 4.122 4.340 0.002 0.000 0.206 86 Q C 0.453 176.436 176.000 -0.028 0.000 0.976 86 Q CA 1.885 57.673 55.803 -0.024 0.000 0.875 86 Q CB -0.391 28.332 28.738 -0.025 0.000 0.927 86 Q HN 0.540 nan 8.270 nan 0.000 0.450 87 D N 0.868 121.255 120.400 -0.023 0.000 2.305 87 D HA -0.034 4.607 4.640 0.002 0.000 0.206 87 D C 2.038 178.327 176.300 -0.019 0.000 0.974 87 D CA 1.168 55.156 54.000 -0.021 0.000 0.871 87 D CB 0.144 40.935 40.800 -0.014 0.000 0.947 87 D HN 0.439 nan 8.370 nan 0.000 0.516 88 S N 0.925 116.614 115.700 -0.019 0.000 2.419 88 S HA -0.177 4.295 4.470 0.002 0.000 0.235 88 S C 1.236 175.826 174.600 -0.017 0.000 1.019 88 S CA 1.238 59.427 58.200 -0.017 0.000 0.982 88 S CB -0.281 62.910 63.200 -0.016 0.000 0.789 88 S HN 0.347 nan 8.310 nan 0.000 0.490 89 D N 0.269 120.656 120.400 -0.021 0.000 2.340 89 D HA 0.169 4.811 4.640 0.002 0.000 0.217 89 D C 0.001 176.286 176.300 -0.024 0.000 1.081 89 D CA -0.155 53.831 54.000 -0.023 0.000 0.842 89 D CB 0.087 40.870 40.800 -0.028 0.000 0.934 89 D HN 0.356 nan 8.370 nan 0.000 0.511 90 K N 0.754 121.144 120.400 -0.017 0.000 2.118 90 K HA 0.316 4.637 4.320 0.002 0.000 0.267 90 K C 0.367 177.002 176.600 0.057 0.000 0.991 90 K CA -0.758 55.527 56.287 -0.002 0.000 0.916 90 K CB 1.955 34.450 32.500 -0.008 0.000 1.041 90 K HN -0.062 nan 8.250 nan 0.000 0.455 91 I N 2.026 122.687 120.570 0.151 0.000 2.598 91 I HA -0.078 4.094 4.170 0.002 0.000 0.284 91 I C 0.591 176.831 176.117 0.205 0.000 1.140 91 I CA -0.299 61.124 61.300 0.205 0.000 1.420 91 I CB 0.166 38.387 38.000 0.369 0.000 1.387 91 I HN 0.687 nan 8.210 nan 0.000 0.553 92 C N 8.414 127.738 119.300 0.040 0.000 2.555 92 C HA 0.379 4.840 4.460 0.002 0.000 0.385 92 C C 0.409 175.331 174.990 -0.113 0.000 1.296 92 C CA -0.295 58.714 59.018 -0.015 0.000 1.757 92 C CB -0.739 26.979 27.740 -0.036 0.000 2.445 92 C HN 0.527 nan 8.230 nan 0.000 0.571 93 V N 8.182 127.995 119.914 -0.169 0.000 2.370 93 V HA 0.364 4.485 4.120 0.002 0.000 0.283 93 V C 0.269 176.309 176.094 -0.089 0.000 1.023 93 V CA -0.344 61.802 62.300 -0.255 0.000 0.857 93 V CB 1.275 32.775 31.823 -0.539 0.000 0.985 93 V HN 0.818 nan 8.190 nan 0.000 0.443 94 V N 6.804 126.692 119.914 -0.044 0.000 2.432 94 V HA 0.675 4.796 4.120 0.002 0.000 0.275 94 V C -0.501 175.630 176.094 0.062 0.000 1.043 94 V CA 0.003 62.328 62.300 0.041 0.000 0.925 94 V CB 1.071 32.961 31.823 0.112 0.000 0.985 94 V HN 0.672 nan 8.190 nan 0.000 0.466 95 I N 6.735 127.367 120.570 0.104 0.000 2.433 95 I HA 0.503 4.674 4.170 0.002 0.000 0.292 95 I C -0.126 176.050 176.117 0.097 0.000 1.001 95 I CA -0.366 61.015 61.300 0.135 0.000 1.119 95 I CB 1.695 39.850 38.000 0.258 0.000 1.289 95 I HN 0.864 nan 8.210 nan 0.000 0.438 96 D N 4.995 125.453 120.400 0.096 0.000 2.432 96 D HA 0.225 4.867 4.640 0.002 0.000 0.258 96 D C 0.282 176.640 176.300 0.098 0.000 1.146 96 D CA -0.507 53.541 54.000 0.080 0.000 1.015 96 D CB 1.336 42.176 40.800 0.068 0.000 1.107 96 D HN 0.336 nan 8.370 nan 0.000 0.529 97 L N -0.460 120.826 121.223 0.104 0.000 2.453 97 L HA 0.257 4.599 4.340 0.002 0.000 0.190 97 L C -0.024 176.941 176.870 0.158 0.000 1.093 97 L CA 0.725 55.644 54.840 0.131 0.000 0.834 97 L CB -0.421 41.715 42.059 0.128 0.000 1.090 97 L HN 0.313 nan 8.230 nan 0.000 0.489 98 D N 1.576 122.076 120.400 0.167 0.000 2.371 98 D HA 0.114 4.756 4.640 0.002 0.000 0.256 98 D C 0.244 176.611 176.300 0.111 0.000 1.193 98 D CA 0.430 54.530 54.000 0.167 0.000 0.881 98 D CB 1.160 42.050 40.800 0.150 0.000 1.143 98 D HN 0.232 nan 8.370 nan 0.000 0.473 99 E N 0.107 120.377 120.200 0.117 0.000 3.916 99 E HA -0.197 4.155 4.350 0.002 0.000 0.331 99 E C 0.742 177.381 176.600 0.065 0.000 0.729 99 E CA 1.620 58.009 56.400 -0.019 0.000 1.222 99 E CB -1.230 28.314 29.700 -0.260 0.000 1.633 99 E HN 0.476 nan 8.360 nan 0.000 0.437 100 T N -1.379 113.234 114.554 0.098 0.000 3.205 100 T HA 0.284 4.636 4.350 0.002 0.000 0.238 100 T C 1.666 176.379 174.700 0.021 0.000 0.974 100 T CA 0.729 62.868 62.100 0.065 0.000 1.246 100 T CB 0.096 69.011 68.868 0.079 0.000 1.007 100 T HN 0.063 nan 8.240 nan 0.000 0.414 101 L N 1.399 122.665 121.223 0.071 0.000 2.357 101 L HA 0.361 4.702 4.340 0.002 0.000 0.211 101 L C 0.508 177.409 176.870 0.052 0.000 1.075 101 L CA 0.020 54.889 54.840 0.048 0.000 0.830 101 L CB 0.303 42.459 42.059 0.162 0.000 0.996 101 L HN 0.185 nan 8.230 nan 0.000 0.467 102 V N -3.957 116.063 119.914 0.177 0.000 3.114 102 V HA 0.533 4.654 4.120 0.002 0.000 0.308 102 V C -1.500 174.855 176.094 0.436 0.000 1.168 102 V CA -0.886 61.591 62.300 0.295 0.000 1.015 102 V CB 2.124 34.110 31.823 0.271 0.000 1.050 102 V HN 0.094 nan 8.190 nan 0.000 0.433 103 H N 0.959 120.288 119.070 0.431 0.000 2.489 103 H HA 0.847 5.404 4.556 0.003 0.000 0.343 103 H C -0.637 174.805 175.328 0.190 0.000 1.086 103 H CA 0.098 56.275 56.048 0.215 0.000 1.198 103 H CB 1.999 31.777 29.762 0.026 0.000 1.490 103 H HN 0.947 nan 8.280 nan 0.000 0.504 104 S N 2.588 117.961 115.700 -0.545 0.000 2.536 104 S HA 0.670 5.142 4.470 0.002 0.000 0.298 104 S C -1.085 173.192 174.600 -0.538 0.000 1.083 104 S CA -0.543 57.438 58.200 -0.366 0.000 0.995 104 S CB 1.409 64.542 63.200 -0.113 0.000 1.058 104 S HN 0.845 nan 8.310 nan 0.000 0.488 105 S N 0.821 116.350 115.700 -0.286 0.000 2.625 105 S HA 0.624 5.095 4.470 0.002 0.000 0.271 105 S C -0.498 174.027 174.600 -0.124 0.000 1.161 105 S CA -0.746 57.348 58.200 -0.176 0.000 0.820 105 S CB 0.193 63.388 63.200 -0.008 0.000 1.137 105 S HN 0.393 nan 8.310 nan 0.000 0.470 106 F N 0.922 120.909 119.950 0.062 0.000 2.780 106 F HA 0.369 4.898 4.527 0.002 0.000 0.299 106 F C 1.482 177.362 175.800 0.135 0.000 1.146 106 F CA 0.145 58.222 58.000 0.129 0.000 1.428 106 F CB 0.204 39.229 39.000 0.042 0.000 1.115 106 F HN 0.439 nan 8.300 nan 0.000 0.583 107 K N 2.443 122.946 120.400 0.173 0.000 2.297 107 K HA 0.202 4.524 4.320 0.002 0.000 0.286 107 K C -2.586 173.854 176.600 -0.266 0.000 1.053 107 K CA -1.885 54.410 56.287 0.013 0.000 0.940 107 K CB 0.716 33.219 32.500 0.005 0.000 1.019 107 K HN -0.120 nan 8.250 nan 0.000 0.475 108 P HA -0.009 nan 4.420 nan 0.000 0.269 108 P C -1.204 175.740 177.300 -0.593 0.000 1.209 108 P CA -0.416 62.077 63.100 -1.013 0.000 0.776 108 P CB 0.790 32.193 31.700 -0.496 0.000 0.876 109 V N -0.307 119.232 119.914 -0.626 0.000 2.925 109 V HA 0.428 4.549 4.120 0.002 0.000 0.311 109 V C 0.786 176.822 176.094 -0.097 0.000 1.104 109 V CA -0.761 61.406 62.300 -0.221 0.000 0.954 109 V CB 2.123 33.888 31.823 -0.096 0.000 1.022 109 V HN 0.313 nan 8.190 nan 0.000 0.427 110 N N 2.639 121.320 118.700 -0.030 0.000 2.396 110 N HA -0.082 4.660 4.740 0.002 0.000 0.180 110 N C 0.847 176.388 175.510 0.051 0.000 1.028 110 N CA 1.658 54.718 53.050 0.017 0.000 0.893 110 N CB -0.060 38.433 38.487 0.010 0.000 0.967 110 N HN 0.959 nan 8.380 nan 0.000 0.440 111 N N -0.122 118.609 118.700 0.052 0.000 2.351 111 N HA 0.137 4.879 4.740 0.002 0.000 0.254 111 N C -0.304 175.247 175.510 0.069 0.000 1.241 111 N CA -0.362 52.721 53.050 0.055 0.000 0.883 111 N CB -0.122 38.390 38.487 0.041 0.000 1.202 111 N HN -0.115 nan 8.380 nan 0.000 0.512 112 A N 0.393 123.284 122.820 0.119 0.000 2.586 112 A HA 0.033 4.354 4.320 0.002 0.000 0.231 112 A C 0.700 178.294 177.584 0.017 0.000 1.055 112 A CA 0.359 52.470 52.037 0.124 0.000 0.756 112 A CB 0.317 19.476 19.000 0.266 0.000 0.988 112 A HN 0.331 nan 8.150 nan 0.000 0.509 113 D N -0.115 120.214 120.400 -0.119 0.000 2.262 113 D HA 0.139 4.781 4.640 0.002 0.000 0.212 113 D C -0.410 175.701 176.300 -0.316 0.000 0.964 113 D CA 1.219 55.013 54.000 -0.344 0.000 0.875 113 D CB 0.104 40.480 40.800 -0.707 0.000 0.996 113 D HN 0.458 nan 8.370 nan 0.000 0.497 114 F N 0.438 120.415 119.950 0.044 0.000 2.546 114 F HA 0.491 5.020 4.527 0.003 0.000 0.320 114 F C 0.178 175.955 175.800 -0.037 0.000 1.076 114 F CA -1.155 56.845 58.000 -0.000 0.000 0.928 114 F CB 1.660 40.653 39.000 -0.011 0.000 1.189 114 F HN -0.319 nan 8.300 nan 0.000 0.465 115 I N 4.778 125.410 120.570 0.105 0.000 2.418 115 I HA 0.400 4.572 4.170 0.002 0.000 0.287 115 I C -1.035 175.038 176.117 -0.073 0.000 1.008 115 I CA -0.644 60.594 61.300 -0.104 0.000 1.104 115 I CB 1.652 39.520 38.000 -0.220 0.000 1.264 115 I HN 0.288 nan 8.210 nan 0.000 0.438 116 I N 7.718 128.238 120.570 -0.083 0.000 2.404 116 I HA 0.408 4.579 4.170 0.002 0.000 0.293 116 I C -2.430 173.664 176.117 -0.039 0.000 0.992 116 I CA -2.745 58.526 61.300 -0.048 0.000 1.149 116 I CB 1.446 39.440 38.000 -0.010 0.000 1.315 116 I HN 0.230 nan 8.210 nan 0.000 0.446 117 P HA 0.317 nan 4.420 nan 0.000 0.287 117 P C -0.731 176.595 177.300 0.043 0.000 1.281 117 P CA -0.303 62.802 63.100 0.009 0.000 0.781 117 P CB 1.497 33.191 31.700 -0.010 0.000 0.903 118 V N 3.506 123.484 119.914 0.106 0.000 2.483 118 V HA 0.269 4.390 4.120 0.002 0.000 0.297 118 V C 0.337 176.524 176.094 0.155 0.000 1.027 118 V CA -0.699 61.681 62.300 0.133 0.000 0.855 118 V CB 2.007 33.946 31.823 0.193 0.000 0.995 118 V HN 0.524 nan 8.190 nan 0.000 0.424 119 E N 5.545 125.802 120.200 0.094 0.000 2.152 119 E HA 0.409 4.760 4.350 0.002 0.000 0.285 119 E C -1.312 175.352 176.600 0.107 0.000 1.043 119 E CA -0.267 56.179 56.400 0.077 0.000 0.839 119 E CB 1.062 30.779 29.700 0.027 0.000 1.069 119 E HN 0.657 nan 8.360 nan 0.000 0.399 120 I N 4.304 124.970 120.570 0.161 0.000 2.382 120 I HA 0.083 4.254 4.170 0.002 0.000 0.286 120 I C -0.216 175.955 176.117 0.091 0.000 1.002 120 I CA -0.649 60.731 61.300 0.134 0.000 1.135 120 I CB 1.321 39.418 38.000 0.162 0.000 1.288 120 I HN 0.495 nan 8.210 nan 0.000 0.448 121 D N 6.063 126.492 120.400 0.047 0.000 2.755 121 D HA -0.223 4.419 4.640 0.002 0.000 0.227 121 D C 1.181 177.494 176.300 0.022 0.000 1.211 121 D CA 1.451 55.468 54.000 0.028 0.000 0.663 121 D CB -0.624 40.192 40.800 0.026 0.000 0.983 121 D HN 1.161 nan 8.370 nan 0.000 0.407 122 G N -2.086 106.721 108.800 0.013 0.000 2.304 122 G HA2 -0.358 3.604 3.960 0.002 0.000 0.252 122 G HA3 -0.358 3.604 3.960 0.002 0.000 0.252 122 G C 0.452 175.335 174.900 -0.029 0.000 1.014 122 G CA 0.292 45.389 45.100 -0.005 0.000 0.619 122 G HN 0.612 nan 8.290 nan 0.000 0.525 123 V N 1.615 121.504 119.914 -0.043 0.000 2.465 123 V HA 0.574 4.695 4.120 0.002 0.000 0.279 123 V C 0.881 176.843 176.094 -0.221 0.000 1.045 123 V CA -0.771 61.433 62.300 -0.160 0.000 0.938 123 V CB 1.840 33.505 31.823 -0.262 0.000 0.986 123 V HN 0.263 nan 8.190 nan 0.000 0.467 124 V N 5.794 125.583 119.914 -0.209 0.000 2.405 124 V HA 0.236 4.357 4.120 0.002 0.000 0.264 124 V C 0.270 176.230 176.094 -0.223 0.000 1.048 124 V CA -0.249 61.970 62.300 -0.135 0.000 0.966 124 V CB -0.333 31.456 31.823 -0.058 0.000 1.015 124 V HN 0.803 nan 8.190 nan 0.000 0.477 125 H N 3.881 123.010 119.070 0.099 0.000 2.525 125 H HA 0.494 5.051 4.556 0.002 0.000 0.340 125 H C -0.521 174.904 175.328 0.162 0.000 1.168 125 H CA -0.664 55.486 56.048 0.170 0.000 1.247 125 H CB 1.796 31.718 29.762 0.267 0.000 1.568 125 H HN 0.564 nan 8.280 nan 0.000 0.536 126 Q N 1.118 121.096 119.800 0.297 0.000 2.325 126 Q HA 0.359 4.700 4.340 0.002 0.000 0.262 126 Q C -0.828 175.174 176.000 0.003 0.000 0.968 126 Q CA -0.633 55.206 55.803 0.061 0.000 0.877 126 Q CB 2.101 30.802 28.738 -0.062 0.000 1.253 126 Q HN 0.282 nan 8.270 nan 0.000 0.448 127 V N 3.978 123.793 119.914 -0.164 0.000 2.394 127 V HA 0.260 4.382 4.120 0.002 0.000 0.282 127 V C -0.939 175.019 176.094 -0.228 0.000 1.031 127 V CA -0.628 61.515 62.300 -0.262 0.000 0.881 127 V CB 0.300 31.965 31.823 -0.263 0.000 0.982 127 V HN 0.634 nan 8.190 nan 0.000 0.451 128 Y N 3.685 123.944 120.300 -0.068 0.000 2.326 128 Y HA 0.565 5.117 4.550 0.003 0.000 0.337 128 Y C 0.186 176.090 175.900 0.007 0.000 1.023 128 Y CA -0.668 57.433 58.100 0.002 0.000 1.143 128 Y CB 1.489 39.953 38.460 0.006 0.000 1.183 128 Y HN 0.359 nan 8.280 nan 0.000 0.485 129 V N 5.619 125.641 119.914 0.180 0.000 2.487 129 V HA 0.443 4.564 4.120 0.002 0.000 0.298 129 V C -0.394 175.769 176.094 0.116 0.000 1.028 129 V CA -1.039 61.367 62.300 0.177 0.000 0.860 129 V CB 1.581 33.575 31.823 0.286 0.000 0.991 129 V HN 0.558 nan 8.190 nan 0.000 0.427 130 L N 4.503 125.832 121.223 0.177 0.000 2.317 130 L HA 0.557 4.899 4.340 0.002 0.000 0.281 130 L C 0.275 177.291 176.870 0.244 0.000 1.024 130 L CA -0.631 54.337 54.840 0.214 0.000 0.810 130 L CB 1.389 43.671 42.059 0.371 0.000 1.240 130 L HN 0.493 nan 8.230 nan 0.000 0.427 131 K N 3.155 123.565 120.400 0.017 0.000 2.276 131 K HA 0.263 4.584 4.320 0.002 0.000 0.283 131 K C -0.102 176.269 176.600 -0.381 0.000 1.044 131 K CA -0.595 55.628 56.287 -0.107 0.000 0.944 131 K CB 1.191 33.591 32.500 -0.168 0.000 1.012 131 K HN 0.498 nan 8.250 nan 0.000 0.472 132 R N 3.314 123.375 120.500 -0.732 0.000 2.623 132 R HA 0.033 4.374 4.340 0.002 0.000 0.271 132 R C -2.217 173.652 176.300 -0.718 0.000 1.043 132 R CA -1.127 54.142 56.100 -1.385 0.000 1.083 132 R CB 0.209 29.847 30.300 -1.104 0.000 0.974 132 R HN 0.292 nan 8.270 nan 0.000 0.436 133 P HA -0.006 nan 4.420 nan 0.000 0.269 133 P C -0.966 176.077 177.300 -0.429 0.000 1.209 133 P CA 0.381 63.169 63.100 -0.519 0.000 0.776 133 P CB 0.446 31.839 31.700 -0.512 0.000 0.876 134 H N -1.236 117.786 119.070 -0.079 0.000 3.211 134 H HA -0.147 4.411 4.556 0.002 0.000 0.240 134 H C 1.254 176.591 175.328 0.015 0.000 1.148 134 H CA 0.679 56.721 56.048 -0.009 0.000 1.160 134 H CB -2.093 27.689 29.762 0.034 0.000 1.232 134 H HN 0.266 nan 8.280 nan 0.000 0.321 135 V N 0.941 120.868 119.914 0.020 0.000 2.469 135 V HA -0.227 3.894 4.120 0.002 0.000 0.251 135 V C 1.999 178.205 176.094 0.186 0.000 1.064 135 V CA 2.673 65.025 62.300 0.086 0.000 1.066 135 V CB -0.019 31.822 31.823 0.030 0.000 0.667 135 V HN 0.342 nan 8.190 nan 0.000 0.461 136 D N -0.459 120.046 120.400 0.174 0.000 2.091 136 D HA -0.183 4.458 4.640 0.002 0.000 0.199 136 D C 2.068 178.215 176.300 -0.255 0.000 0.980 136 D CA 1.717 55.838 54.000 0.202 0.000 0.831 136 D CB -0.253 40.804 40.800 0.427 0.000 0.987 136 D HN 0.716 nan 8.370 nan 0.000 0.460 137 E N 0.134 120.288 120.200 -0.077 0.000 2.058 137 E HA -0.217 4.134 4.350 0.002 0.000 0.194 137 E C 2.162 178.656 176.600 -0.176 0.000 0.997 137 E CA 0.766 57.081 56.400 -0.141 0.000 0.801 137 E CB -0.318 29.409 29.700 0.044 0.000 0.746 137 E HN 0.191 nan 8.360 nan 0.000 0.450 138 F N 1.182 121.037 119.950 -0.159 0.000 2.126 138 F HA -0.177 4.351 4.527 0.002 0.000 0.299 138 F C 2.016 177.670 175.800 -0.242 0.000 1.096 138 F CA 1.422 59.332 58.000 -0.150 0.000 1.255 138 F CB -0.151 38.812 39.000 -0.062 0.000 0.997 138 F HN 0.029 nan 8.300 nan 0.000 0.479 139 L N -0.113 120.954 121.223 -0.260 0.000 2.072 139 L HA -0.184 4.158 4.340 0.002 0.000 0.205 139 L C 2.581 179.100 176.870 -0.586 0.000 1.079 139 L CA 1.492 56.098 54.840 -0.390 0.000 0.752 139 L CB -0.711 41.292 42.059 -0.094 0.000 0.906 139 L HN 0.259 nan 8.230 nan 0.000 0.436 140 Q N 0.295 119.534 119.800 -0.936 0.000 2.061 140 Q HA -0.290 4.051 4.340 0.002 0.000 0.204 140 Q C 2.173 177.836 176.000 -0.562 0.000 0.984 140 Q CA 1.956 57.145 55.803 -1.023 0.000 0.846 140 Q CB -0.169 27.708 28.738 -1.434 0.000 0.902 140 Q HN 0.111 nan 8.270 nan 0.000 0.421 141 R N -0.406 119.798 120.500 -0.493 0.000 2.062 141 R HA 0.024 4.365 4.340 0.002 0.000 0.231 141 R C 2.191 178.255 176.300 -0.392 0.000 1.136 141 R CA 2.040 57.913 56.100 -0.378 0.000 0.948 141 R CB -0.371 29.744 30.300 -0.307 0.000 0.845 141 R HN 0.396 nan 8.270 nan 0.000 0.430 142 M N -0.535 118.749 119.600 -0.527 0.000 2.149 142 M HA -0.048 4.433 4.480 0.002 0.000 0.261 142 M C 2.167 178.307 176.300 -0.267 0.000 1.064 142 M CA 1.894 56.925 55.300 -0.448 0.000 1.102 142 M CB -1.348 30.772 32.600 -0.800 0.000 1.369 142 M HN 0.411 nan 8.290 nan 0.000 0.408 143 G N -0.208 108.407 108.800 -0.309 0.000 2.432 143 G HA2 -0.193 3.768 3.960 0.002 0.000 0.219 143 G HA3 -0.193 3.768 3.960 0.002 0.000 0.219 143 G C 1.550 176.349 174.900 -0.168 0.000 1.135 143 G CA 0.647 45.623 45.100 -0.207 0.000 0.767 143 G HN 0.508 nan 8.290 nan 0.000 0.550 144 E N -0.191 119.881 120.200 -0.213 0.000 2.028 144 E HA 0.042 4.394 4.350 0.002 0.000 0.190 144 E C 2.535 178.983 176.600 -0.253 0.000 0.984 144 E CA 0.424 56.703 56.400 -0.201 0.000 0.800 144 E CB -0.142 29.433 29.700 -0.208 0.000 0.758 144 E HN 0.357 nan 8.360 nan 0.000 0.448 145 L N -0.236 120.768 121.223 -0.364 0.000 2.141 145 L HA -0.038 4.303 4.340 0.002 0.000 0.209 145 L C 0.316 176.714 176.870 -0.787 0.000 1.094 145 L CA 0.576 55.025 54.840 -0.653 0.000 0.763 145 L CB 0.054 41.549 42.059 -0.940 0.000 0.908 145 L HN -0.005 nan 8.230 nan 0.000 0.437 146 F N -1.934 117.913 119.950 -0.173 0.000 2.640 146 F HA 0.285 4.813 4.527 0.002 0.000 0.324 146 F C 0.373 176.103 175.800 -0.117 0.000 1.077 146 F CA -1.372 56.541 58.000 -0.145 0.000 0.965 146 F CB 1.058 39.949 39.000 -0.182 0.000 1.351 146 F HN -0.300 nan 8.300 nan 0.000 0.487 147 E N 1.501 121.797 120.200 0.160 0.000 1.861 147 E HA 0.267 4.618 4.350 0.002 0.000 0.263 147 E C -1.146 175.488 176.600 0.057 0.000 1.137 147 E CA -0.244 56.195 56.400 0.065 0.000 0.944 147 E CB 0.134 29.854 29.700 0.034 0.000 1.092 147 E HN 0.557 nan 8.360 nan 0.000 0.420 148 C N 3.366 122.700 119.300 0.057 0.000 2.632 148 C HA 0.277 4.738 4.460 0.002 0.000 0.415 148 C C 0.237 175.333 174.990 0.177 0.000 1.332 148 C CA -0.646 58.423 59.018 0.086 0.000 1.874 148 C CB -0.060 27.701 27.740 0.034 0.000 2.596 148 C HN 0.434 nan 8.230 nan 0.000 0.590 149 V N 5.211 125.220 119.914 0.159 0.000 2.525 149 V HA 0.314 4.435 4.120 0.002 0.000 0.299 149 V C -0.275 175.804 176.094 -0.026 0.000 1.034 149 V CA -0.460 61.876 62.300 0.059 0.000 0.863 149 V CB 1.592 33.397 31.823 -0.029 0.000 0.999 149 V HN 0.712 nan 8.190 nan 0.000 0.423 150 L N 5.737 126.761 121.223 -0.330 0.000 2.319 150 L HA 0.583 4.925 4.340 0.002 0.000 0.280 150 L C -1.164 175.526 176.870 -0.299 0.000 1.099 150 L CA 0.513 55.028 54.840 -0.541 0.000 0.828 150 L CB 0.589 41.946 42.059 -1.170 0.000 1.150 150 L HN 0.532 nan 8.230 nan 0.000 0.442 151 F N 4.467 124.254 119.950 -0.272 0.000 2.579 151 F HA 0.584 5.113 4.527 0.003 0.000 0.325 151 F C -0.474 175.252 175.800 -0.124 0.000 1.162 151 F CA -0.520 57.355 58.000 -0.209 0.000 0.946 151 F CB 1.612 40.539 39.000 -0.121 0.000 1.211 151 F HN 0.560 nan 8.300 nan 0.000 0.447 152 T N 3.390 118.162 114.554 0.363 0.000 2.909 152 T HA 0.665 5.017 4.350 0.002 0.000 0.299 152 T C 0.373 175.179 174.700 0.178 0.000 1.073 152 T CA 0.189 62.400 62.100 0.185 0.000 0.999 152 T CB 1.657 70.621 68.868 0.161 0.000 1.098 152 T HN 0.664 nan 8.240 nan 0.000 0.477 153 A N 2.483 125.347 122.820 0.074 0.000 2.123 153 A HA 0.313 4.634 4.320 0.002 0.000 0.214 153 A C 1.402 178.927 177.584 -0.099 0.000 1.152 153 A CA 0.783 52.791 52.037 -0.049 0.000 0.728 153 A CB -0.583 18.400 19.000 -0.028 0.000 0.814 153 A HN 1.001 nan 8.150 nan 0.000 0.464 154 S N -0.731 115.005 115.700 0.061 0.000 2.634 154 S HA 0.574 5.045 4.470 0.002 0.000 0.261 154 S C -0.047 174.636 174.600 0.138 0.000 1.271 154 S CA -0.588 57.670 58.200 0.097 0.000 0.985 154 S CB 0.340 63.687 63.200 0.246 0.000 0.968 154 S HN 0.261 nan 8.310 nan 0.000 0.568 155 L N 1.439 122.723 121.223 0.102 0.000 2.375 155 L HA 0.448 4.790 4.340 0.002 0.000 0.271 155 L C 1.732 178.535 176.870 -0.113 0.000 1.107 155 L CA -0.377 54.468 54.840 0.008 0.000 0.806 155 L CB 0.855 42.905 42.059 -0.014 0.000 1.146 155 L HN 1.008 nan 8.230 nan 0.000 0.447 156 A N 3.079 125.621 122.820 -0.463 0.000 1.927 156 A HA -0.247 4.075 4.320 0.002 0.000 0.220 156 A C 2.066 179.343 177.584 -0.511 0.000 1.185 156 A CA 2.288 53.672 52.037 -1.088 0.000 0.639 156 A CB -0.611 17.692 19.000 -1.162 0.000 0.820 156 A HN 0.923 nan 8.150 nan 0.000 0.451 157 K N -1.922 118.327 120.400 -0.252 0.000 2.360 157 K HA -0.170 4.152 4.320 0.002 0.000 0.201 157 K C 1.777 178.358 176.600 -0.031 0.000 1.046 157 K CA 1.716 57.928 56.287 -0.124 0.000 0.945 157 K CB -0.396 32.071 32.500 -0.055 0.000 0.750 157 K HN 0.628 nan 8.250 nan 0.000 0.464 158 Y N 0.460 120.683 120.300 -0.130 0.000 2.353 158 Y HA 0.305 4.856 4.550 0.002 0.000 0.294 158 Y C 2.288 178.142 175.900 -0.077 0.000 1.135 158 Y CA 0.640 58.688 58.100 -0.087 0.000 1.176 158 Y CB -0.122 38.302 38.460 -0.060 0.000 1.124 158 Y HN 0.047 nan 8.280 nan 0.000 0.537 159 A N -0.000 122.646 122.820 -0.290 0.000 1.930 159 A HA -0.058 4.263 4.320 0.002 0.000 0.215 159 A C 1.807 179.317 177.584 -0.124 0.000 1.176 159 A CA 1.550 53.423 52.037 -0.274 0.000 0.632 159 A CB -0.776 18.339 19.000 0.192 0.000 0.819 159 A HN 0.499 nan 8.150 nan 0.000 0.445 160 D N 0.013 120.313 120.400 -0.168 0.000 2.092 160 D HA -0.084 4.557 4.640 0.002 0.000 0.193 160 D C -0.594 175.629 176.300 -0.128 0.000 0.994 160 D CA 1.522 55.471 54.000 -0.085 0.000 0.828 160 D CB -1.052 39.620 40.800 -0.213 0.000 0.963 160 D HN 0.277 nan 8.370 nan 0.000 0.450 161 P HA -0.070 nan 4.420 nan 0.000 0.218 161 P C 1.625 178.757 177.300 -0.279 0.000 1.149 161 P CA 0.646 63.622 63.100 -0.205 0.000 0.817 161 P CB 0.174 31.761 31.700 -0.189 0.000 0.785 162 V N 0.194 119.914 119.914 -0.325 0.000 2.379 162 V HA -0.208 3.913 4.120 0.002 0.000 0.245 162 V C 2.500 178.450 176.094 -0.240 0.000 1.044 162 V CA 2.054 64.145 62.300 -0.348 0.000 1.036 162 V CB -1.767 29.839 31.823 -0.362 0.000 0.664 162 V HN 0.093 nan 8.190 nan 0.000 0.453 163 A N 0.300 123.048 122.820 -0.119 0.000 1.865 163 A HA -0.304 4.017 4.320 0.002 0.000 0.217 163 A C 1.985 179.564 177.584 -0.010 0.000 1.191 163 A CA 2.266 54.316 52.037 0.022 0.000 0.623 163 A CB -0.834 18.179 19.000 0.022 0.000 0.826 163 A HN 0.516 nan 8.150 nan 0.000 0.444 164 D N -0.284 120.063 120.400 -0.090 0.000 2.158 164 D HA -0.141 4.501 4.640 0.002 0.000 0.197 164 D C 1.786 177.961 176.300 -0.209 0.000 0.995 164 D CA 1.257 55.184 54.000 -0.121 0.000 0.846 164 D CB -0.238 40.482 40.800 -0.133 0.000 0.941 164 D HN 0.491 nan 8.370 nan 0.000 0.456 165 L N -0.604 120.395 121.223 -0.374 0.000 2.298 165 L HA 0.022 4.363 4.340 0.002 0.000 0.209 165 L C 2.092 178.703 176.870 -0.431 0.000 1.084 165 L CA 0.064 54.547 54.840 -0.595 0.000 0.816 165 L CB 0.038 41.339 42.059 -1.264 0.000 0.967 165 L HN 0.028 nan 8.230 nan 0.000 0.460 166 L N -0.215 120.865 121.223 -0.239 0.000 2.102 166 L HA -0.001 4.340 4.340 0.002 0.000 0.202 166 L C 0.943 177.860 176.870 0.079 0.000 1.076 166 L CA 1.481 56.401 54.840 0.134 0.000 0.761 166 L CB -0.164 42.052 42.059 0.262 0.000 0.921 166 L HN 0.066 nan 8.230 nan 0.000 0.444 167 D N -0.140 120.292 120.400 0.053 0.000 2.608 167 D HA 0.014 4.655 4.640 0.002 0.000 0.224 167 D C 1.101 177.278 176.300 -0.204 0.000 1.123 167 D CA 0.233 54.241 54.000 0.015 0.000 1.030 167 D CB 0.132 41.004 40.800 0.121 0.000 1.093 167 D HN 0.242 nan 8.370 nan 0.000 0.497 168 K N 1.063 121.104 120.400 -0.599 0.000 2.280 168 K HA -0.083 4.238 4.320 0.002 0.000 0.202 168 K C 1.039 177.137 176.600 -0.836 0.000 1.047 168 K CA 0.796 56.547 56.287 -0.895 0.000 0.942 168 K CB 0.258 31.928 32.500 -1.384 0.000 0.739 168 K HN 0.546 nan 8.250 nan 0.000 0.457 169 W N 0.181 121.435 121.300 -0.076 0.000 3.220 169 W HA 0.225 4.887 4.660 0.002 0.000 0.328 169 W C 0.751 177.213 176.519 -0.096 0.000 1.205 169 W CA 0.288 57.581 57.345 -0.086 0.000 1.773 169 W CB 0.213 29.611 29.460 -0.104 0.000 1.086 169 W HN 0.265 nan 8.180 nan 0.000 0.622 170 G N 1.167 110.001 108.800 0.057 0.000 2.160 170 G HA2 -0.307 3.654 3.960 0.002 0.000 0.244 170 G HA3 -0.307 3.654 3.960 0.002 0.000 0.244 170 G C 1.212 176.112 174.900 0.001 0.000 1.022 170 G CA 0.425 45.541 45.100 0.027 0.000 0.741 170 G HN 0.297 nan 8.290 nan 0.000 0.508 171 A N -0.724 122.058 122.820 -0.063 0.000 1.940 171 A HA 0.297 4.619 4.320 0.002 0.000 0.219 171 A C 0.934 178.393 177.584 -0.209 0.000 1.176 171 A CA 1.250 53.156 52.037 -0.218 0.000 0.631 171 A CB -0.237 18.519 19.000 -0.406 0.000 0.814 171 A HN 0.760 nan 8.150 nan 0.000 0.446 172 F N -0.339 119.628 119.950 0.029 0.000 2.413 172 F HA 0.458 4.986 4.527 0.003 0.000 0.359 172 F C 1.240 177.028 175.800 -0.020 0.000 1.122 172 F CA -0.606 57.391 58.000 -0.005 0.000 1.160 172 F CB 1.089 40.083 39.000 -0.010 0.000 1.146 172 F HN -0.039 nan 8.300 nan 0.000 0.514 173 R N 1.855 122.449 120.500 0.157 0.000 2.200 173 R HA 0.379 4.720 4.340 0.002 0.000 0.208 173 R C 0.187 176.508 176.300 0.034 0.000 1.033 173 R CA 0.412 56.552 56.100 0.067 0.000 1.000 173 R CB 0.082 30.402 30.300 0.033 0.000 0.906 173 R HN 0.638 nan 8.270 nan 0.000 0.462 174 A N -0.344 122.488 122.820 0.020 0.000 2.610 174 A HA 0.754 5.075 4.320 0.002 0.000 0.291 174 A C -1.357 176.114 177.584 -0.187 0.000 1.086 174 A CA -0.837 51.154 52.037 -0.075 0.000 0.677 174 A CB 1.375 20.312 19.000 -0.104 0.000 1.278 174 A HN 0.131 nan 8.150 nan 0.000 0.414 175 R N -0.126 120.191 120.500 -0.306 0.000 2.538 175 R HA 0.701 5.043 4.340 0.002 0.000 0.292 175 R C -1.681 174.094 176.300 -0.876 0.000 1.008 175 R CA -0.334 55.411 56.100 -0.592 0.000 0.896 175 R CB 1.921 31.925 30.300 -0.492 0.000 1.187 175 R HN 0.595 nan 8.270 nan 0.000 0.440 176 L N 3.064 123.657 121.223 -1.050 0.000 2.388 176 L HA 0.666 5.008 4.340 0.002 0.000 0.264 176 L C -0.917 175.432 176.870 -0.868 0.000 0.998 176 L CA -0.649 53.582 54.840 -1.015 0.000 0.817 176 L CB 1.358 42.769 42.059 -1.080 0.000 1.338 176 L HN 0.424 nan 8.230 nan 0.000 0.414 177 F N -0.694 119.229 119.950 -0.045 0.000 2.900 177 F HA 0.526 5.054 4.527 0.002 0.000 0.375 177 F C 1.386 177.242 175.800 0.094 0.000 1.258 177 F CA -0.916 57.110 58.000 0.043 0.000 1.094 177 F CB 0.599 39.593 39.000 -0.010 0.000 1.505 177 F HN 0.317 nan 8.300 nan 0.000 0.510 178 R N 0.468 121.105 120.500 0.228 0.000 2.113 178 R HA -0.213 4.128 4.340 0.002 0.000 0.244 178 R C 1.399 177.758 176.300 0.098 0.000 1.142 178 R CA 2.488 58.593 56.100 0.009 0.000 0.953 178 R CB -0.307 29.881 30.300 -0.187 0.000 0.860 178 R HN 0.661 nan 8.270 nan 0.000 0.438 179 E N -0.336 119.942 120.200 0.130 0.000 2.463 179 E HA -0.063 4.288 4.350 0.002 0.000 0.201 179 E C 1.560 178.269 176.600 0.181 0.000 1.045 179 E CA 1.092 57.578 56.400 0.144 0.000 0.872 179 E CB 0.023 29.789 29.700 0.110 0.000 0.797 179 E HN 0.204 nan 8.360 nan 0.000 0.538 180 S N -0.335 115.492 115.700 0.212 0.000 2.470 180 S HA 0.067 4.539 4.470 0.002 0.000 0.222 180 S C 0.914 175.762 174.600 0.414 0.000 1.024 180 S CA -0.238 58.089 58.200 0.213 0.000 0.931 180 S CB 0.034 63.222 63.200 -0.019 0.000 0.791 180 S HN 0.330 nan 8.310 nan 0.000 0.513 181 C N 1.752 121.337 119.300 0.474 0.000 2.767 181 C HA 0.354 4.816 4.460 0.002 0.000 0.353 181 C C 0.668 175.864 174.990 0.343 0.000 1.376 181 C CA -0.734 58.508 59.018 0.374 0.000 2.284 181 C CB -0.240 27.687 27.740 0.313 0.000 2.535 181 C HN 0.200 nan 8.230 nan 0.000 0.745 182 V N 1.291 121.368 119.914 0.272 0.000 2.409 182 V HA 0.282 4.404 4.120 0.002 0.000 0.291 182 V C -0.360 175.902 176.094 0.279 0.000 1.020 182 V CA -0.282 62.181 62.300 0.271 0.000 0.848 182 V CB 1.137 33.111 31.823 0.252 0.000 0.990 182 V HN 0.643 nan 8.190 nan 0.000 0.430 183 F N 5.463 125.472 119.950 0.099 0.000 2.472 183 F HA 0.423 4.951 4.527 0.002 0.000 0.364 183 F C 0.092 175.924 175.800 0.053 0.000 1.090 183 F CA 0.029 57.980 58.000 -0.081 0.000 1.188 183 F CB -0.059 38.847 39.000 -0.156 0.000 1.105 183 F HN 0.576 nan 8.300 nan 0.000 0.536 184 H N 6.963 125.704 119.070 -0.549 0.000 3.017 184 H HA 0.245 4.802 4.556 0.002 0.000 0.340 184 H C -0.357 174.691 175.328 -0.467 0.000 1.014 184 H CA -0.812 55.026 56.048 -0.350 0.000 1.341 184 H CB 1.023 30.762 29.762 -0.038 0.000 1.739 184 H HN 0.800 nan 8.280 nan 0.000 0.506 185 R N 3.287 123.329 120.500 -0.764 0.000 2.670 185 R HA -0.265 4.077 4.340 0.002 0.000 0.240 185 R C 0.633 176.655 176.300 -0.464 0.000 0.829 185 R CA 1.375 57.132 56.100 -0.573 0.000 0.606 185 R CB -2.279 27.721 30.300 -0.499 0.000 1.372 185 R HN 1.006 nan 8.270 nan 0.000 0.525 186 G N 0.295 108.729 108.800 -0.609 0.000 2.579 186 G HA2 -0.364 3.598 3.960 0.002 0.000 0.222 186 G HA3 -0.364 3.598 3.960 0.002 0.000 0.222 186 G C -0.036 174.710 174.900 -0.257 0.000 1.201 186 G CA 0.351 45.250 45.100 -0.335 0.000 0.710 186 G HN 0.686 nan 8.290 nan 0.000 0.516 187 N N -0.452 118.065 118.700 -0.306 0.000 2.483 187 N HA 0.659 5.400 4.740 0.002 0.000 0.285 187 N C -1.097 174.356 175.510 -0.094 0.000 1.210 187 N CA -0.510 52.489 53.050 -0.085 0.000 0.931 187 N CB 0.689 39.157 38.487 -0.031 0.000 1.220 187 N HN 0.251 nan 8.380 nan 0.000 0.542 188 Y N -0.009 120.400 120.300 0.181 0.000 2.404 188 Y HA 0.363 4.914 4.550 0.002 0.000 0.344 188 Y C -0.234 175.638 175.900 -0.047 0.000 0.970 188 Y CA -0.744 57.446 58.100 0.150 0.000 1.180 188 Y CB 0.614 39.162 38.460 0.147 0.000 1.138 188 Y HN 0.087 nan 8.280 nan 0.000 0.510 189 V N 4.699 124.597 119.914 -0.027 0.000 2.439 189 V HA 0.259 4.381 4.120 0.002 0.000 0.282 189 V C -0.099 175.817 176.094 -0.295 0.000 1.039 189 V CA -1.449 60.675 62.300 -0.293 0.000 0.913 189 V CB 1.104 32.460 31.823 -0.779 0.000 0.983 189 V HN 0.495 nan 8.190 nan 0.000 0.460 190 K N 2.981 123.151 120.400 -0.382 0.000 2.171 190 K HA 0.179 4.501 4.320 0.002 0.000 0.274 190 K C -0.260 176.207 176.600 -0.221 0.000 1.110 190 K CA -0.204 55.717 56.287 -0.611 0.000 0.952 190 K CB -0.014 32.042 32.500 -0.739 0.000 1.309 190 K HN 0.635 nan 8.250 nan 0.000 0.414 191 D N 3.943 124.332 120.400 -0.019 0.000 2.383 191 D HA 0.046 4.687 4.640 0.002 0.000 0.245 191 D C 1.167 177.609 176.300 0.236 0.000 1.263 191 D CA -0.143 54.019 54.000 0.270 0.000 0.936 191 D CB 0.379 41.431 40.800 0.420 0.000 1.053 191 D HN 0.311 nan 8.370 nan 0.000 0.507 192 L N 2.069 123.239 121.223 -0.089 0.000 2.013 192 L HA -0.213 4.129 4.340 0.002 0.000 0.212 192 L C 2.256 179.117 176.870 -0.016 0.000 1.073 192 L CA 0.818 55.502 54.840 -0.260 0.000 0.753 192 L CB -0.635 40.980 42.059 -0.740 0.000 0.890 192 L HN 0.297 nan 8.230 nan 0.000 0.432 193 S N -0.653 115.160 115.700 0.188 0.000 2.481 193 S HA -0.243 4.229 4.470 0.002 0.000 0.253 193 S C 1.984 176.780 174.600 0.327 0.000 0.998 193 S CA 1.351 59.732 58.200 0.302 0.000 0.972 193 S CB -0.366 63.054 63.200 0.366 0.000 0.751 193 S HN 0.334 nan 8.310 nan 0.000 0.515 194 R N -0.418 120.262 120.500 0.299 0.000 2.265 194 R HA 0.230 4.571 4.340 0.002 0.000 0.194 194 R C 1.459 177.962 176.300 0.338 0.000 0.931 194 R CA 0.013 56.330 56.100 0.361 0.000 1.032 194 R CB -0.012 30.468 30.300 0.299 0.000 0.980 194 R HN 0.199 nan 8.270 nan 0.000 0.497 195 L N -0.188 121.111 121.223 0.126 0.000 2.012 195 L HA 0.040 4.382 4.340 0.002 0.000 0.210 195 L C 1.363 178.037 176.870 -0.326 0.000 1.073 195 L CA 2.336 57.151 54.840 -0.042 0.000 0.748 195 L CB -0.796 41.221 42.059 -0.071 0.000 0.891 195 L HN 0.459 nan 8.230 nan 0.000 0.431 196 G N -0.646 107.671 108.800 -0.804 0.000 2.203 196 G HA2 -0.205 3.756 3.960 0.002 0.000 0.231 196 G HA3 -0.205 3.756 3.960 0.002 0.000 0.231 196 G C 0.168 174.723 174.900 -0.575 0.000 1.058 196 G CA -0.213 43.986 45.100 -1.503 0.000 0.781 196 G HN 0.180 nan 8.290 nan 0.000 0.496 197 R N 0.027 120.327 120.500 -0.334 0.000 2.832 197 R HA 0.457 4.798 4.340 0.002 0.000 0.271 197 R C -0.508 175.727 176.300 -0.109 0.000 0.996 197 R CA -1.174 54.820 56.100 -0.177 0.000 0.977 197 R CB 0.800 31.027 30.300 -0.122 0.000 1.168 197 R HN 0.267 nan 8.270 nan 0.000 0.482 198 D N 1.965 122.328 120.400 -0.062 0.000 2.382 198 D HA -0.040 4.601 4.640 0.002 0.000 0.259 198 D C 0.835 177.128 176.300 -0.013 0.000 1.224 198 D CA -0.137 53.854 54.000 -0.015 0.000 0.894 198 D CB 0.914 41.709 40.800 -0.009 0.000 1.127 198 D HN 0.120 nan 8.370 nan 0.000 0.487 199 L N 4.725 125.970 121.223 0.037 0.000 2.456 199 L HA -0.051 4.290 4.340 0.002 0.000 0.224 199 L C 2.259 179.083 176.870 -0.077 0.000 1.148 199 L CA 1.033 55.895 54.840 0.036 0.000 0.825 199 L CB -0.536 41.643 42.059 0.199 0.000 0.937 199 L HN 0.380 nan 8.230 nan 0.000 0.450 200 R N -0.550 119.945 120.500 -0.008 0.000 2.152 200 R HA -0.029 4.313 4.340 0.002 0.000 0.232 200 R C 0.813 177.008 176.300 -0.175 0.000 1.117 200 R CA 0.913 56.951 56.100 -0.104 0.000 0.981 200 R CB -0.082 30.243 30.300 0.041 0.000 0.870 200 R HN 0.217 nan 8.270 nan 0.000 0.451 201 R N 0.226 120.661 120.500 -0.109 0.000 2.989 201 R HA 0.290 4.632 4.340 0.002 0.000 0.340 201 R C -1.357 174.890 176.300 -0.089 0.000 1.205 201 R CA -0.144 55.907 56.100 -0.081 0.000 1.235 201 R CB 1.307 31.585 30.300 -0.036 0.000 1.394 201 R HN -0.098 nan 8.270 nan 0.000 0.598 202 V N 1.916 121.745 119.914 -0.142 0.000 2.777 202 V HA 0.428 4.549 4.120 0.002 0.000 0.306 202 V C -0.657 175.333 176.094 -0.174 0.000 1.112 202 V CA -0.765 61.452 62.300 -0.137 0.000 0.917 202 V CB 2.601 34.354 31.823 -0.118 0.000 1.018 202 V HN 0.276 nan 8.190 nan 0.000 0.426 203 L N 4.708 125.828 121.223 -0.172 0.000 2.319 203 L HA 0.720 5.061 4.340 0.002 0.000 0.267 203 L C -0.703 176.095 176.870 -0.121 0.000 1.011 203 L CA -0.696 54.048 54.840 -0.160 0.000 0.818 203 L CB 2.424 44.377 42.059 -0.175 0.000 1.316 203 L HN 0.581 nan 8.230 nan 0.000 0.432 204 I N 1.895 122.400 120.570 -0.109 0.000 2.466 204 I HA 0.432 4.603 4.170 0.002 0.000 0.289 204 I C -1.577 174.505 176.117 -0.058 0.000 1.026 204 I CA -0.751 60.503 61.300 -0.077 0.000 1.078 204 I CB 1.952 39.900 38.000 -0.086 0.000 1.249 204 I HN 0.453 nan 8.210 nan 0.000 0.429 205 L N 8.582 129.826 121.223 0.035 0.000 2.280 205 L HA 0.918 5.260 4.340 0.002 0.000 0.287 205 L C -0.849 176.090 176.870 0.114 0.000 1.023 205 L CA 0.089 54.993 54.840 0.107 0.000 0.819 205 L CB 1.082 43.261 42.059 0.200 0.000 1.212 205 L HN 0.708 nan 8.230 nan 0.000 0.420 206 A N 3.908 126.813 122.820 0.141 0.000 2.589 206 A HA 0.393 4.715 4.320 0.002 0.000 0.296 206 A C 0.154 177.867 177.584 0.216 0.000 1.062 206 A CA -0.384 51.772 52.037 0.199 0.000 0.686 206 A CB 0.979 20.160 19.000 0.301 0.000 1.282 206 A HN 0.743 nan 8.150 nan 0.000 0.404 207 N N 0.309 119.100 118.700 0.152 0.000 2.409 207 N HA -0.042 4.699 4.740 0.002 0.000 0.179 207 N C 0.400 175.980 175.510 0.116 0.000 1.032 207 N CA 1.222 54.344 53.050 0.121 0.000 0.898 207 N CB 0.260 38.789 38.487 0.070 0.000 0.971 207 N HN 0.912 nan 8.380 nan 0.000 0.441 208 S N -0.163 115.595 115.700 0.097 0.000 2.647 208 S HA 0.479 4.951 4.470 0.002 0.000 0.300 208 S C -2.469 172.010 174.600 -0.201 0.000 1.129 208 S CA -1.205 56.997 58.200 0.003 0.000 1.029 208 S CB 2.590 65.791 63.200 0.002 0.000 1.007 208 S HN -0.258 nan 8.310 nan 0.000 0.484 209 P HA 0.004 nan 4.420 nan 0.000 0.223 209 P C 1.407 178.236 177.300 -0.785 0.000 1.144 209 P CA 1.223 63.774 63.100 -0.915 0.000 0.783 209 P CB -0.030 31.475 31.700 -0.324 0.000 0.771 210 A N -0.607 121.979 122.820 -0.390 0.000 1.969 210 A HA -0.135 4.186 4.320 0.002 0.000 0.218 210 A C 2.262 179.687 177.584 -0.266 0.000 1.169 210 A CA 1.716 53.602 52.037 -0.250 0.000 0.635 210 A CB -1.335 17.594 19.000 -0.119 0.000 0.810 210 A HN 0.144 nan 8.150 nan 0.000 0.445 211 S N -0.940 114.591 115.700 -0.281 0.000 2.419 211 S HA -0.142 4.330 4.470 0.002 0.000 0.233 211 S C 0.960 175.480 174.600 -0.133 0.000 1.016 211 S CA 1.493 59.593 58.200 -0.167 0.000 0.974 211 S CB -0.441 62.735 63.200 -0.040 0.000 0.786 211 S HN 0.960 nan 8.310 nan 0.000 0.492 212 Y N -0.978 119.282 120.300 -0.067 0.000 2.672 212 Y HA 0.577 5.128 4.550 0.002 0.000 0.272 212 Y C 1.020 176.956 175.900 0.060 0.000 1.055 212 Y CA -0.994 57.103 58.100 -0.005 0.000 1.151 212 Y CB -1.067 37.417 38.460 0.041 0.000 1.190 212 Y HN -0.011 nan 8.280 nan 0.000 0.574 213 V N -3.019 116.882 119.914 -0.022 0.000 2.469 213 V HA -0.212 3.910 4.120 0.002 0.000 0.251 213 V C 1.552 177.838 176.094 0.319 0.000 1.064 213 V CA 1.459 63.819 62.300 0.100 0.000 1.066 213 V CB -0.852 31.015 31.823 0.073 0.000 0.667 213 V HN 0.340 nan 8.190 nan 0.000 0.461 214 F N 1.257 121.234 119.950 0.045 0.000 2.748 214 F HA 0.218 4.746 4.527 0.002 0.000 0.299 214 F C 0.964 176.562 175.800 -0.337 0.000 1.154 214 F CA 0.362 58.294 58.000 -0.114 0.000 1.446 214 F CB -1.087 37.877 39.000 -0.060 0.000 1.112 214 F HN 0.464 nan 8.300 nan 0.000 0.584 215 H N -1.751 117.507 119.070 0.313 0.000 3.080 215 H HA 0.178 4.736 4.556 0.002 0.000 0.211 215 H C -2.005 173.470 175.328 0.246 0.000 1.359 215 H CA -0.982 55.214 56.048 0.247 0.000 1.322 215 H CB 0.262 30.156 29.762 0.222 0.000 2.164 215 H HN -0.190 nan 8.280 nan 0.000 0.526 216 P HA -0.036 nan 4.420 nan 0.000 0.242 216 P C 0.524 177.943 177.300 0.199 0.000 1.197 216 P CA 0.821 64.132 63.100 0.352 0.000 0.765 216 P CB 0.720 32.591 31.700 0.285 0.000 0.936 217 D N 0.098 120.631 120.400 0.221 0.000 2.301 217 D HA -0.013 4.629 4.640 0.002 0.000 0.206 217 D C 0.728 177.184 176.300 0.260 0.000 0.979 217 D CA 0.725 54.871 54.000 0.243 0.000 0.874 217 D CB -0.444 40.512 40.800 0.259 0.000 0.968 217 D HN 0.167 nan 8.370 nan 0.000 0.510 218 N N 0.435 119.261 118.700 0.210 0.000 2.362 218 N HA 0.197 4.938 4.740 0.002 0.000 0.211 218 N C -0.248 175.194 175.510 -0.113 0.000 1.170 218 N CA -0.043 53.014 53.050 0.011 0.000 0.828 218 N CB 0.540 39.012 38.487 -0.026 0.000 1.034 218 N HN -0.006 nan 8.380 nan 0.000 0.475 219 A N 0.062 122.774 122.820 -0.180 0.000 2.306 219 A HA 0.607 4.929 4.320 0.002 0.000 0.314 219 A C -0.389 177.088 177.584 -0.178 0.000 1.164 219 A CA -0.562 51.236 52.037 -0.400 0.000 0.822 219 A CB 0.911 19.315 19.000 -0.994 0.000 1.130 219 A HN 0.061 nan 8.150 nan 0.000 0.496 220 V N 4.950 124.790 119.914 -0.123 0.000 2.349 220 V HA 0.357 4.479 4.120 0.002 0.000 0.284 220 V C -2.210 173.901 176.094 0.028 0.000 1.014 220 V CA -1.378 60.934 62.300 0.020 0.000 0.826 220 V CB 1.185 33.079 31.823 0.117 0.000 1.009 220 V HN 0.866 nan 8.190 nan 0.000 0.431 221 P HA 0.388 nan 4.420 nan 0.000 0.274 221 P C -0.768 176.595 177.300 0.106 0.000 1.231 221 P CA -0.073 63.095 63.100 0.114 0.000 0.790 221 P CB 1.853 33.634 31.700 0.136 0.000 0.951 222 V N -2.168 117.815 119.914 0.116 0.000 2.876 222 V HA 0.805 4.926 4.120 0.002 0.000 0.312 222 V C -0.000 176.151 176.094 0.095 0.000 1.085 222 V CA -1.561 60.792 62.300 0.089 0.000 0.945 222 V CB 1.140 33.000 31.823 0.063 0.000 1.017 222 V HN 0.731 nan 8.190 nan 0.000 0.428 223 A N 2.136 125.011 122.820 0.092 0.000 2.466 223 A HA 0.519 4.841 4.320 0.002 0.000 0.238 223 A C 0.687 178.342 177.584 0.118 0.000 1.074 223 A CA 0.154 52.256 52.037 0.109 0.000 0.774 223 A CB -0.082 18.988 19.000 0.116 0.000 1.015 223 A HN 1.141 nan 8.150 nan 0.000 0.498 224 S N 0.694 116.465 115.700 0.118 0.000 2.481 224 S HA 0.232 4.703 4.470 0.002 0.000 0.276 224 S C -0.565 174.050 174.600 0.024 0.000 1.247 224 S CA 0.109 58.330 58.200 0.036 0.000 1.053 224 S CB -0.021 63.226 63.200 0.078 0.000 0.925 224 S HN 0.585 nan 8.310 nan 0.000 0.491 225 W N 4.311 125.439 121.300 -0.286 0.000 2.496 225 W HA 0.593 5.254 4.660 0.002 0.000 0.327 225 W C -0.586 175.604 176.519 -0.550 0.000 1.086 225 W CA -0.657 56.556 57.345 -0.221 0.000 1.222 225 W CB 0.502 29.905 29.460 -0.094 0.000 1.304 225 W HN 0.687 nan 8.180 nan 0.000 0.547 226 F N 1.172 120.504 119.950 -1.029 0.000 2.102 226 F HA 0.115 4.643 4.527 0.003 0.000 0.254 226 F C 1.468 176.414 175.800 -1.423 0.000 0.975 226 F CA 0.353 57.687 58.000 -1.111 0.000 1.176 226 F CB 0.095 38.605 39.000 -0.818 0.000 1.358 226 F HN 0.270 nan 8.300 nan 0.000 0.728 227 D N -2.245 117.511 120.400 -1.073 0.000 2.480 227 D HA 0.080 4.722 4.640 0.002 0.000 0.276 227 D C -0.257 175.835 176.300 -0.347 0.000 1.294 227 D CA -0.006 53.574 54.000 -0.700 0.000 0.829 227 D CB -1.277 39.360 40.800 -0.271 0.000 1.242 227 D HN 0.011 nan 8.370 nan 0.000 0.513 228 N N 1.624 120.117 118.700 -0.345 0.000 2.410 228 N HA -0.024 4.717 4.740 0.002 0.000 0.281 228 N C 0.806 176.581 175.510 0.441 0.000 1.241 228 N CA 0.045 53.164 53.050 0.115 0.000 0.998 228 N CB 0.306 38.880 38.487 0.146 0.000 1.376 228 N HN -0.028 nan 8.380 nan 0.000 0.490 229 M N 1.113 120.882 119.600 0.281 0.000 2.700 229 M HA -0.064 4.417 4.480 0.002 0.000 0.249 229 M C 1.344 177.740 176.300 0.160 0.000 1.082 229 M CA 0.580 56.033 55.300 0.255 0.000 1.077 229 M CB -1.216 31.477 32.600 0.155 0.000 1.477 229 M HN 0.627 nan 8.290 nan 0.000 0.529 230 S N -2.014 113.786 115.700 0.167 0.000 2.539 230 S HA 0.050 4.521 4.470 0.002 0.000 0.221 230 S C 0.586 175.273 174.600 0.145 0.000 0.987 230 S CA -0.619 57.654 58.200 0.122 0.000 0.929 230 S CB 0.147 63.403 63.200 0.093 0.000 0.832 230 S HN 0.451 nan 8.310 nan 0.000 0.492 231 D N 2.793 123.316 120.400 0.204 0.000 2.548 231 D HA -0.053 4.589 4.640 0.002 0.000 0.231 231 D C 0.562 176.954 176.300 0.153 0.000 1.142 231 D CA 1.480 55.591 54.000 0.184 0.000 0.866 231 D CB 0.865 41.813 40.800 0.248 0.000 1.190 231 D HN 0.458 nan 8.370 nan 0.000 0.469 232 T N -0.325 114.317 114.554 0.147 0.000 3.192 232 T HA 0.096 4.447 4.350 0.002 0.000 0.295 232 T C 1.189 175.960 174.700 0.117 0.000 0.947 232 T CA -0.404 61.792 62.100 0.160 0.000 0.916 232 T CB 0.125 69.035 68.868 0.070 0.000 1.169 232 T HN 0.480 nan 8.240 nan 0.000 0.540 233 E N 1.193 121.443 120.200 0.084 0.000 2.153 233 E HA -0.010 4.341 4.350 0.002 0.000 0.194 233 E C 1.634 178.246 176.600 0.020 0.000 0.988 233 E CA 0.996 57.428 56.400 0.052 0.000 0.811 233 E CB -0.261 29.464 29.700 0.042 0.000 0.746 233 E HN 0.581 nan 8.360 nan 0.000 0.466 234 L N -0.103 121.098 121.223 -0.038 0.000 2.240 234 L HA -0.115 4.226 4.340 0.002 0.000 0.211 234 L C 2.712 179.638 176.870 0.093 0.000 1.106 234 L CA 0.825 55.567 54.840 -0.163 0.000 0.793 234 L CB -0.533 41.267 42.059 -0.433 0.000 0.927 234 L HN 0.324 nan 8.230 nan 0.000 0.446 235 H N 0.713 119.775 119.070 -0.013 0.000 2.307 235 H HA -0.159 4.398 4.556 0.002 0.000 0.303 235 H C 1.358 176.695 175.328 0.015 0.000 1.073 235 H CA 1.696 57.708 56.048 -0.060 0.000 1.338 235 H CB 0.204 29.736 29.762 -0.382 0.000 1.389 235 H HN 0.251 nan 8.280 nan 0.000 0.503 236 D N 0.737 121.201 120.400 0.106 0.000 2.271 236 D HA -0.124 4.518 4.640 0.002 0.000 0.207 236 D C 2.205 178.546 176.300 0.070 0.000 0.983 236 D CA 0.553 54.593 54.000 0.067 0.000 0.878 236 D CB -0.103 40.752 40.800 0.092 0.000 0.920 236 D HN 0.388 nan 8.370 nan 0.000 0.479 237 L N -0.204 121.108 121.223 0.148 0.000 2.529 237 L HA 0.094 4.436 4.340 0.002 0.000 0.223 237 L C 2.217 179.329 176.870 0.404 0.000 1.113 237 L CA -0.030 54.975 54.840 0.275 0.000 0.861 237 L CB 0.205 42.489 42.059 0.375 0.000 1.012 237 L HN -0.012 nan 8.230 nan 0.000 0.461 238 L N 0.219 121.622 121.223 0.299 0.000 2.012 238 L HA -0.173 4.168 4.340 0.002 0.000 0.210 238 L C -0.245 176.733 176.870 0.180 0.000 1.073 238 L CA 1.630 56.628 54.840 0.263 0.000 0.748 238 L CB -1.591 40.506 42.059 0.063 0.000 0.891 238 L HN 0.235 nan 8.230 nan 0.000 0.431 239 P HA -0.245 nan 4.420 nan 0.000 0.215 239 P C 1.573 178.951 177.300 0.129 0.000 1.157 239 P CA 1.361 64.504 63.100 0.071 0.000 0.874 239 P CB -0.151 31.572 31.700 0.038 0.000 0.790 240 F N -0.634 119.299 119.950 -0.029 0.000 2.154 240 F HA -0.213 4.316 4.527 0.003 0.000 0.301 240 F C 1.844 177.574 175.800 -0.116 0.000 1.087 240 F CA 1.387 59.319 58.000 -0.115 0.000 1.274 240 F CB -1.038 37.834 39.000 -0.213 0.000 1.009 240 F HN -0.195 nan 8.300 nan 0.000 0.485 241 F N 0.664 120.581 119.950 -0.055 0.000 2.234 241 F HA -0.065 4.463 4.527 0.003 0.000 0.296 241 F C 2.401 178.180 175.800 -0.035 0.000 1.089 241 F CA 1.143 59.115 58.000 -0.047 0.000 1.343 241 F CB -0.753 38.323 39.000 0.126 0.000 1.040 241 F HN -0.090 nan 8.300 nan 0.000 0.498 242 E N 0.221 120.488 120.200 0.110 0.000 2.033 242 E HA -0.288 4.063 4.350 0.002 0.000 0.199 242 E C 2.196 178.773 176.600 -0.039 0.000 1.011 242 E CA 1.321 57.711 56.400 -0.017 0.000 0.815 242 E CB -0.771 28.918 29.700 -0.018 0.000 0.755 242 E HN 0.422 nan 8.360 nan 0.000 0.451 243 Q N 0.521 120.308 119.800 -0.021 0.000 2.014 243 Q HA -0.196 4.145 4.340 0.002 0.000 0.207 243 Q C 2.307 178.272 176.000 -0.059 0.000 0.993 243 Q CA 1.245 57.034 55.803 -0.023 0.000 0.850 243 Q CB -0.365 28.391 28.738 0.031 0.000 0.916 243 Q HN 0.191 nan 8.270 nan 0.000 0.417 244 L N 1.381 122.521 121.223 -0.139 0.000 2.187 244 L HA -0.140 4.201 4.340 0.002 0.000 0.213 244 L C 2.421 179.309 176.870 0.029 0.000 1.100 244 L CA 2.332 57.085 54.840 -0.145 0.000 0.765 244 L CB -0.982 40.815 42.059 -0.437 0.000 0.904 244 L HN 0.340 nan 8.230 nan 0.000 0.437 245 S N -1.249 114.464 115.700 0.021 0.000 2.469 245 S HA -0.154 4.318 4.470 0.002 0.000 0.238 245 S C 1.892 176.434 174.600 -0.097 0.000 0.998 245 S CA 0.768 58.894 58.200 -0.124 0.000 0.957 245 S CB -0.449 62.454 63.200 -0.496 0.000 0.764 245 S HN 0.584 nan 8.310 nan 0.000 0.514 246 R N 1.007 121.468 120.500 -0.066 0.000 2.362 246 R HA 0.280 4.621 4.340 0.002 0.000 0.227 246 R C 0.585 176.867 176.300 -0.031 0.000 0.905 246 R CA 0.260 56.325 56.100 -0.057 0.000 1.067 246 R CB 0.340 30.606 30.300 -0.057 0.000 1.078 246 R HN 0.524 nan 8.270 nan 0.000 0.516 247 V N -0.866 119.038 119.914 -0.017 0.000 2.953 247 V HA 0.147 4.269 4.120 0.002 0.000 0.304 247 V C 0.370 176.460 176.094 -0.007 0.000 1.073 247 V CA -0.353 61.941 62.300 -0.009 0.000 1.064 247 V CB 1.276 33.095 31.823 -0.007 0.000 1.047 247 V HN -0.057 nan 8.190 nan 0.000 0.478 248 D N 0.484 120.882 120.400 -0.002 0.000 2.348 248 D HA 0.170 4.811 4.640 0.002 0.000 0.211 248 D C 0.147 176.446 176.300 -0.001 0.000 0.998 248 D CA 1.156 55.156 54.000 -0.000 0.000 0.873 248 D CB 0.099 40.903 40.800 0.007 0.000 0.925 248 D HN 0.827 nan 8.370 nan 0.000 0.524 249 D N -0.197 120.200 120.400 -0.005 0.000 2.738 249 D HA -0.010 4.632 4.640 0.002 0.000 0.218 249 D C 1.147 177.422 176.300 -0.041 0.000 1.345 249 D CA -0.335 53.658 54.000 -0.011 0.000 0.943 249 D CB 1.747 42.577 40.800 0.050 0.000 1.514 249 D HN -0.131 nan 8.370 nan 0.000 0.585 250 V N 2.795 122.615 119.914 -0.157 0.000 2.667 250 V HA -0.125 3.997 4.120 0.002 0.000 0.252 250 V C 1.778 177.814 176.094 -0.098 0.000 1.065 250 V CA 1.083 63.276 62.300 -0.178 0.000 1.083 250 V CB -1.164 30.487 31.823 -0.287 0.000 0.692 250 V HN 0.489 nan 8.190 nan 0.000 0.468 251 Y N 2.619 122.934 120.300 0.025 0.000 2.274 251 Y HA -0.103 4.448 4.550 0.002 0.000 0.290 251 Y C 3.028 178.946 175.900 0.030 0.000 1.145 251 Y CA 1.237 59.355 58.100 0.030 0.000 1.203 251 Y CB -1.070 37.408 38.460 0.031 0.000 0.984 251 Y HN 0.505 nan 8.280 nan 0.000 0.533 252 S N -1.065 114.734 115.700 0.165 0.000 2.571 252 S HA -0.093 4.378 4.470 0.002 0.000 0.245 252 S C 1.628 176.279 174.600 0.085 0.000 0.976 252 S CA 1.090 59.353 58.200 0.104 0.000 0.954 252 S CB -0.489 62.755 63.200 0.074 0.000 0.756 252 S HN 0.295 nan 8.310 nan 0.000 0.535 253 V N -0.639 119.331 119.914 0.093 0.000 3.380 253 V HA 0.466 4.587 4.120 0.002 0.000 0.277 253 V C 0.208 176.373 176.094 0.119 0.000 1.590 253 V CA -0.166 62.194 62.300 0.101 0.000 1.019 253 V CB 0.313 32.203 31.823 0.112 0.000 0.828 253 V HN 0.487 nan 8.190 nan 0.000 0.427 254 L N 2.410 123.708 121.223 0.126 0.000 3.064 254 L HA 0.496 4.837 4.340 0.002 0.000 0.233 254 L C 0.791 177.737 176.870 0.127 0.000 1.333 254 L CA -0.330 54.587 54.840 0.128 0.000 1.140 254 L CB -0.277 41.859 42.059 0.129 0.000 1.519 254 L HN 0.384 nan 8.230 nan 0.000 0.493 255 R N 0.000 120.558 120.500 0.096 0.000 2.786 255 R HA 0.000 4.341 4.340 0.002 0.000 0.208 255 R CA 0.000 56.142 56.100 0.070 0.000 0.921 255 R CB 0.000 30.329 30.300 0.048 0.000 0.687 255 R HN 0.000 nan 8.270 nan 0.000 0.535