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 2q3f_1_B DATA FIRST_RESID 42 DATA SEQUENCE VKPRILLXGL RRSGKSSIQK VVFHKXSPNE TLFLESTNKI CREDVSNSSF DATA SEQUENCE VNFQIWDFPG QIDFFDPTFD YEXIFRGTGA LIFVIDSQDD YXEALARLHL DATA SEQUENCE TVTRAYKVNT DINFEVFIHK VDGLSDDHKI ETQRDIHQRA NDDLADAGLE DATA SEQUENCE KIHLSFYLTS IYDHSIFEAF SKVVQKLI 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 42 V HA 0.000 nan 4.120 nan 0.000 0.244 42 V C 0.000 176.042 176.094 -0.087 0.000 1.182 42 V CA 0.000 62.271 62.300 -0.048 0.000 1.235 42 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 43 K N 5.294 125.652 120.400 -0.069 0.000 2.449 43 K HA 0.573 4.892 4.320 -0.001 0.000 0.257 43 K C -2.862 173.703 176.600 -0.057 0.000 0.989 43 K CA -1.506 54.719 56.287 -0.104 0.000 0.916 43 K CB 2.049 34.526 32.500 -0.038 0.000 1.136 43 K HN 0.692 nan 8.250 nan 0.000 0.439 44 P HA -0.031 nan 4.420 nan 0.000 0.264 44 P C -0.692 176.696 177.300 0.146 0.000 1.193 44 P CA -0.051 63.066 63.100 0.028 0.000 0.763 44 P CB 0.686 32.425 31.700 0.064 0.000 0.810 45 R N 3.766 124.324 120.500 0.096 0.000 2.297 45 R HA 0.492 4.831 4.340 -0.001 0.000 0.308 45 R C -0.497 175.854 176.300 0.085 0.000 1.029 45 R CA -0.537 55.615 56.100 0.087 0.000 0.929 45 R CB 0.205 30.463 30.300 -0.071 0.000 1.046 45 R HN 0.479 nan 8.270 nan 0.000 0.461 46 I N 6.555 127.220 120.570 0.158 0.000 2.418 46 I HA 0.260 4.429 4.170 -0.001 0.000 0.287 46 I C -0.556 175.671 176.117 0.183 0.000 1.008 46 I CA -0.797 60.581 61.300 0.129 0.000 1.104 46 I CB 1.829 39.935 38.000 0.176 0.000 1.264 46 I HN 0.452 nan 8.210 nan 0.000 0.438 47 L N 6.643 127.936 121.223 0.117 0.000 2.322 47 L HA 0.609 4.949 4.340 -0.001 0.000 0.279 47 L C -0.330 176.621 176.870 0.135 0.000 1.036 47 L CA -0.566 54.413 54.840 0.231 0.000 0.807 47 L CB 1.443 43.591 42.059 0.150 0.000 1.226 47 L HN 0.451 nan 8.230 nan 0.000 0.433 51 L N 0.604 121.751 121.223 -0.127 0.000 2.479 51 L HA 0.312 4.652 4.340 -0.001 0.000 0.270 51 L C 1.343 178.217 176.870 0.007 0.000 1.236 51 L CA -0.589 54.260 54.840 0.016 0.000 0.823 51 L CB 0.237 42.347 42.059 0.086 0.000 1.098 51 L HN 0.433 nan 8.230 nan 0.000 0.500 52 R N 1.234 121.754 120.500 0.033 0.000 2.697 52 R HA 0.005 4.344 4.340 -0.001 0.000 0.265 52 R C 0.455 176.777 176.300 0.037 0.000 1.009 52 R CA 0.112 56.231 56.100 0.032 0.000 1.099 52 R CB 0.040 30.361 30.300 0.035 0.000 0.965 52 R HN 0.604 nan 8.270 nan 0.000 0.428 53 R N -0.700 119.823 120.500 0.037 0.000 3.922 53 R HA -0.210 4.129 4.340 -0.001 0.000 0.447 53 R C 1.396 177.734 176.300 0.064 0.000 1.035 53 R CA 1.242 57.370 56.100 0.048 0.000 1.289 53 R CB -2.007 28.322 30.300 0.047 0.000 1.906 53 R HN 0.857 nan 8.270 nan 0.000 0.540 54 S N -0.513 115.218 115.700 0.052 0.000 2.447 54 S HA 0.077 4.546 4.470 -0.001 0.000 0.233 54 S C 1.479 176.159 174.600 0.132 0.000 1.006 54 S CA 1.078 59.322 58.200 0.075 0.000 0.957 54 S CB 0.625 63.829 63.200 0.006 0.000 0.773 54 S HN 0.975 nan 8.310 nan 0.000 0.507 55 G N 1.006 109.860 108.800 0.090 0.000 2.148 55 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.157 55 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.157 55 G C 0.626 175.528 174.900 0.003 0.000 1.012 55 G CA 0.140 45.304 45.100 0.106 0.000 0.677 55 G HN 0.459 nan 8.290 nan 0.000 0.506 56 K N 0.701 121.094 120.400 -0.011 0.000 2.001 56 K HA -0.094 4.225 4.320 -0.001 0.000 0.214 56 K C 2.599 179.217 176.600 0.029 0.000 1.050 56 K CA 1.891 58.172 56.287 -0.011 0.000 0.934 56 K CB -0.375 32.130 32.500 0.009 0.000 0.718 56 K HN 0.284 nan 8.250 nan 0.000 0.443 57 S N 1.005 116.730 115.700 0.042 0.000 2.383 57 S HA -0.128 4.341 4.470 -0.001 0.000 0.229 57 S C 2.168 176.795 174.600 0.046 0.000 1.030 57 S CA 1.452 59.684 58.200 0.052 0.000 1.002 57 S CB -0.224 63.004 63.200 0.045 0.000 0.829 57 S HN 0.235 nan 8.310 nan 0.000 0.467 58 S N 1.724 117.443 115.700 0.032 0.000 2.359 58 S HA -0.045 4.424 4.470 -0.001 0.000 0.224 58 S C 1.807 176.395 174.600 -0.021 0.000 1.035 58 S CA 1.174 59.384 58.200 0.017 0.000 1.018 58 S CB -0.467 62.753 63.200 0.033 0.000 0.876 58 S HN 0.420 nan 8.310 nan 0.000 0.448 59 I N 1.439 121.984 120.570 -0.042 0.000 2.208 59 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 59 I C 2.946 179.016 176.117 -0.079 0.000 1.097 59 I CA 1.263 62.509 61.300 -0.090 0.000 1.363 59 I CB -0.357 37.608 38.000 -0.058 0.000 1.051 59 I HN 0.321 nan 8.210 nan 0.000 0.413 60 Q N 1.153 120.973 119.800 0.033 0.000 2.020 60 Q HA -0.218 4.121 4.340 -0.001 0.000 0.202 60 Q C 2.196 178.266 176.000 0.117 0.000 0.982 60 Q CA 1.586 57.458 55.803 0.114 0.000 0.838 60 Q CB -0.008 28.825 28.738 0.159 0.000 0.899 60 Q HN 0.366 nan 8.270 nan 0.000 0.423 61 K N -0.092 120.379 120.400 0.117 0.000 2.097 61 K HA -0.061 4.259 4.320 -0.001 0.000 0.206 61 K C 2.219 178.874 176.600 0.092 0.000 1.049 61 K CA 0.784 57.174 56.287 0.172 0.000 0.933 61 K CB -0.479 32.092 32.500 0.118 0.000 0.717 61 K HN 0.112 nan 8.250 nan 0.000 0.442 62 V N 0.920 120.823 119.914 -0.019 0.000 2.283 62 V HA -0.166 3.953 4.120 -0.001 0.000 0.243 62 V C 2.468 178.488 176.094 -0.124 0.000 1.039 62 V CA 1.235 63.498 62.300 -0.061 0.000 1.016 62 V CB -0.287 31.443 31.823 -0.155 0.000 0.650 62 V HN -0.048 nan 8.190 nan 0.000 0.449 63 V N -0.926 118.746 119.914 -0.404 0.000 2.427 63 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 63 V C 1.956 177.635 176.094 -0.691 0.000 1.051 63 V CA 2.229 64.119 62.300 -0.685 0.000 1.048 63 V CB -0.543 30.531 31.823 -1.247 0.000 0.666 63 V HN 0.499 nan 8.190 nan 0.000 0.456 64 F N -2.274 117.534 119.950 -0.237 0.000 2.514 64 F HA 0.216 4.743 4.527 -0.001 0.000 0.281 64 F C 1.974 177.630 175.800 -0.240 0.000 1.060 64 F CA 0.354 58.190 58.000 -0.272 0.000 1.397 64 F CB -0.061 38.697 39.000 -0.402 0.000 1.129 64 F HN 0.093 nan 8.300 nan 0.000 0.620 65 H N 1.778 120.929 119.070 0.134 0.000 2.592 65 H HA 0.133 4.688 4.556 -0.001 0.000 0.291 65 H C 0.101 175.464 175.328 0.059 0.000 1.052 65 H CA 0.082 56.180 56.048 0.084 0.000 1.175 65 H CB -0.336 29.462 29.762 0.061 0.000 1.378 65 H HN -0.014 nan 8.280 nan 0.000 0.576 69 P HA -0.163 nan 4.420 nan 0.000 0.216 69 P C 0.940 178.227 177.300 -0.021 0.000 1.150 69 P CA 1.338 64.344 63.100 -0.156 0.000 0.843 69 P CB -0.229 31.177 31.700 -0.491 0.000 0.787 70 N N 0.396 119.187 118.700 0.150 0.000 2.223 70 N HA -0.138 4.601 4.740 -0.001 0.000 0.185 70 N C 1.706 177.325 175.510 0.182 0.000 1.016 70 N CA 1.025 54.200 53.050 0.208 0.000 0.863 70 N CB -0.376 38.236 38.487 0.210 0.000 0.983 70 N HN 0.418 nan 8.380 nan 0.000 0.429 71 E N 0.163 120.486 120.200 0.205 0.000 2.268 71 E HA -0.091 4.258 4.350 -0.001 0.000 0.195 71 E C 1.732 178.497 176.600 0.276 0.000 0.995 71 E CA 1.036 57.628 56.400 0.320 0.000 0.836 71 E CB -0.042 29.777 29.700 0.199 0.000 0.763 71 E HN 0.496 nan 8.360 nan 0.000 0.491 72 T N -0.893 113.739 114.554 0.130 0.000 3.025 72 T HA -0.086 4.264 4.350 -0.001 0.000 0.270 72 T C 1.778 176.516 174.700 0.063 0.000 1.126 72 T CA 0.490 62.640 62.100 0.083 0.000 1.105 72 T CB -0.193 68.687 68.868 0.021 0.000 0.884 72 T HN 0.096 nan 8.240 nan 0.000 0.522 73 L N -0.920 120.310 121.223 0.012 0.000 2.362 73 L HA 0.184 4.523 4.340 -0.001 0.000 0.219 73 L C 1.698 178.426 176.870 -0.236 0.000 1.134 73 L CA 0.912 55.666 54.840 -0.143 0.000 0.807 73 L CB -0.380 41.519 42.059 -0.266 0.000 0.927 73 L HN 0.267 nan 8.230 nan 0.000 0.447 74 F N -0.874 119.092 119.950 0.027 0.000 2.776 74 F HA 0.109 4.636 4.527 -0.001 0.000 0.300 74 F C 1.088 176.895 175.800 0.011 0.000 1.116 74 F CA -0.327 57.684 58.000 0.017 0.000 1.375 74 F CB -0.128 38.879 39.000 0.013 0.000 1.109 74 F HN -0.138 nan 8.300 nan 0.000 0.585 75 L N 1.135 122.449 121.223 0.151 0.000 2.483 75 L HA 0.052 4.391 4.340 -0.001 0.000 0.276 75 L C 0.543 177.451 176.870 0.062 0.000 1.213 75 L CA 0.031 54.926 54.840 0.092 0.000 0.843 75 L CB 0.321 42.421 42.059 0.067 0.000 1.107 75 L HN 0.035 nan 8.230 nan 0.000 0.487 76 E N 1.227 121.456 120.200 0.048 0.000 2.259 76 E HA 0.339 4.688 4.350 -0.001 0.000 0.257 76 E C -0.587 176.027 176.600 0.024 0.000 0.998 76 E CA -0.653 55.767 56.400 0.033 0.000 0.866 76 E CB 1.356 31.072 29.700 0.027 0.000 1.220 76 E HN 0.423 nan 8.360 nan 0.000 0.415 77 S N 0.564 116.275 115.700 0.018 0.000 2.549 77 S HA 0.119 4.589 4.470 -0.001 0.000 0.283 77 S C -0.215 174.390 174.600 0.008 0.000 1.320 77 S CA -0.073 58.136 58.200 0.015 0.000 1.058 77 S CB 0.230 63.438 63.200 0.013 0.000 0.882 77 S HN 0.273 nan 8.310 nan 0.000 0.498 78 T N 4.365 118.924 114.554 0.009 0.000 2.723 78 T HA 0.181 4.530 4.350 -0.001 0.000 0.297 78 T C 0.933 175.627 174.700 -0.011 0.000 0.925 78 T CA -0.513 61.586 62.100 -0.002 0.000 1.030 78 T CB 0.152 69.024 68.868 0.006 0.000 0.905 78 T HN 0.490 nan 8.240 nan 0.000 0.502 79 N N 2.536 121.222 118.700 -0.024 0.000 2.236 79 N HA 0.055 4.794 4.740 -0.001 0.000 0.196 79 N C 0.255 175.734 175.510 -0.052 0.000 1.114 79 N CA 0.182 53.213 53.050 -0.031 0.000 0.859 79 N CB 0.642 39.114 38.487 -0.026 0.000 0.982 79 N HN 0.695 nan 8.380 nan 0.000 0.493 80 K N -0.288 120.071 120.400 -0.069 0.000 2.508 80 K HA 0.401 4.720 4.320 -0.001 0.000 0.260 80 K C -0.806 175.705 176.600 -0.148 0.000 0.949 80 K CA -0.658 55.569 56.287 -0.100 0.000 0.834 80 K CB 1.594 34.038 32.500 -0.095 0.000 1.365 80 K HN -0.219 nan 8.250 nan 0.000 0.437 81 I N 1.980 122.423 120.570 -0.211 0.000 2.598 81 I HA 0.025 4.194 4.170 -0.001 0.000 0.284 81 I C -0.362 175.542 176.117 -0.354 0.000 1.140 81 I CA -0.370 60.709 61.300 -0.370 0.000 1.420 81 I CB 0.206 37.927 38.000 -0.465 0.000 1.387 81 I HN 0.507 nan 8.210 nan 0.000 0.553 82 C N 6.705 125.799 119.300 -0.343 0.000 2.345 82 C HA 0.523 4.982 4.460 -0.001 0.000 0.323 82 C C 0.370 175.119 174.990 -0.401 0.000 1.276 82 C CA -0.790 58.044 59.018 -0.307 0.000 1.543 82 C CB 1.090 28.728 27.740 -0.170 0.000 2.211 82 C HN 0.747 nan 8.230 nan 0.000 0.493 83 R N 2.260 122.445 120.500 -0.524 0.000 2.445 83 R HA 0.598 4.937 4.340 -0.001 0.000 0.308 83 R C -0.926 175.184 176.300 -0.318 0.000 0.961 83 R CA -0.026 55.688 56.100 -0.644 0.000 0.862 83 R CB 1.214 30.863 30.300 -1.086 0.000 1.144 83 R HN 0.919 nan 8.270 nan 0.000 0.447 84 E N 3.202 123.286 120.200 -0.194 0.000 2.274 84 E HA 0.190 4.539 4.350 -0.001 0.000 0.269 84 E C -1.587 174.954 176.600 -0.098 0.000 0.891 84 E CA -0.775 55.562 56.400 -0.105 0.000 0.784 84 E CB 1.316 30.997 29.700 -0.032 0.000 1.225 84 E HN 0.476 nan 8.360 nan 0.000 0.412 85 D N 3.610 123.966 120.400 -0.073 0.000 2.295 85 D HA 0.233 4.873 4.640 -0.001 0.000 0.248 85 D C -0.105 176.130 176.300 -0.109 0.000 1.154 85 D CA -0.094 53.871 54.000 -0.057 0.000 0.857 85 D CB 1.389 42.177 40.800 -0.019 0.000 1.117 85 D HN 0.297 nan 8.370 nan 0.000 0.468 86 V N -0.384 119.410 119.914 -0.201 0.000 2.815 86 V HA 0.639 4.758 4.120 -0.001 0.000 0.314 86 V C 0.380 176.423 176.094 -0.086 0.000 1.064 86 V CA -0.956 61.184 62.300 -0.268 0.000 0.952 86 V CB 1.945 33.336 31.823 -0.720 0.000 1.020 86 V HN 0.383 nan 8.190 nan 0.000 0.439 87 S N 1.787 117.486 115.700 -0.002 0.000 2.617 87 S HA 0.522 4.992 4.470 -0.001 0.000 0.269 87 S C -0.206 174.494 174.600 0.166 0.000 1.292 87 S CA -0.120 58.139 58.200 0.098 0.000 1.010 87 S CB 0.739 63.998 63.200 0.098 0.000 0.944 87 S HN 1.099 nan 8.310 nan 0.000 0.536 88 N N -0.176 118.618 118.700 0.156 0.000 3.229 88 N HA 0.403 5.142 4.740 -0.001 0.000 0.315 88 N C 0.384 175.814 175.510 -0.134 0.000 1.520 88 N CA -0.317 52.806 53.050 0.122 0.000 0.769 88 N CB 1.419 40.084 38.487 0.298 0.000 1.766 88 N HN 0.382 nan 8.380 nan 0.000 0.618 89 S N -1.274 114.293 115.700 -0.221 0.000 2.478 89 S HA 0.001 4.471 4.470 -0.001 0.000 0.222 89 S C 1.212 175.257 174.600 -0.926 0.000 1.008 89 S CA 1.190 59.080 58.200 -0.518 0.000 0.928 89 S CB -0.531 62.524 63.200 -0.242 0.000 0.781 89 S HN 0.594 nan 8.310 nan 0.000 0.518 90 S N 0.318 115.773 115.700 -0.408 0.000 2.561 90 S HA 0.116 4.585 4.470 -0.001 0.000 0.225 90 S C 0.662 175.190 174.600 -0.120 0.000 0.977 90 S CA 0.310 58.393 58.200 -0.195 0.000 0.926 90 S CB -1.070 62.188 63.200 0.096 0.000 0.769 90 S HN 0.599 nan 8.310 nan 0.000 0.533 91 F N -0.836 119.189 119.950 0.125 0.000 3.034 91 F HA -0.172 4.354 4.527 -0.001 0.000 0.286 91 F C -0.093 175.736 175.800 0.049 0.000 0.804 91 F CA 0.116 58.165 58.000 0.080 0.000 1.161 91 F CB -2.341 36.690 39.000 0.052 0.000 1.317 91 F HN 0.107 nan 8.300 nan 0.000 0.453 92 V N 0.768 120.755 119.914 0.121 0.000 2.370 92 V HA 0.292 4.411 4.120 -0.001 0.000 0.279 92 V C 0.398 176.395 176.094 -0.162 0.000 1.029 92 V CA -0.714 61.544 62.300 -0.069 0.000 0.870 92 V CB 1.606 33.309 31.823 -0.201 0.000 0.984 92 V HN 0.120 nan 8.190 nan 0.000 0.451 93 N N 4.063 122.650 118.700 -0.188 0.000 2.458 93 N HA 0.521 5.260 4.740 -0.001 0.000 0.270 93 N C -0.919 174.408 175.510 -0.305 0.000 1.102 93 N CA 0.115 53.095 53.050 -0.116 0.000 0.967 93 N CB 0.493 38.950 38.487 -0.050 0.000 1.078 93 N HN 0.440 nan 8.380 nan 0.000 0.471 94 F N 0.157 120.082 119.950 -0.041 0.000 2.538 94 F HA 0.416 4.942 4.527 -0.001 0.000 0.325 94 F C 0.535 176.313 175.800 -0.037 0.000 1.066 94 F CA -0.833 57.153 58.000 -0.023 0.000 0.946 94 F CB 1.316 40.302 39.000 -0.023 0.000 1.199 94 F HN 0.171 nan 8.300 nan 0.000 0.473 95 Q N 2.045 121.987 119.800 0.237 0.000 2.314 95 Q HA 0.519 4.858 4.340 -0.001 0.000 0.259 95 Q C -1.353 174.846 176.000 0.331 0.000 0.951 95 Q CA -0.665 55.292 55.803 0.256 0.000 0.909 95 Q CB 1.775 30.758 28.738 0.407 0.000 1.236 95 Q HN 0.340 nan 8.270 nan 0.000 0.444 96 I N 2.431 123.125 120.570 0.207 0.000 2.330 96 I HA 0.247 4.416 4.170 -0.001 0.000 0.289 96 I C -1.084 175.227 176.117 0.324 0.000 1.001 96 I CA -0.557 60.882 61.300 0.233 0.000 1.193 96 I CB 0.576 38.568 38.000 -0.013 0.000 1.345 96 I HN 0.472 nan 8.210 nan 0.000 0.461 97 W N 5.079 126.448 121.300 0.116 0.000 2.314 97 W HA 0.383 5.043 4.660 -0.001 0.000 0.310 97 W C 0.008 176.629 176.519 0.170 0.000 1.075 97 W CA -0.791 56.610 57.345 0.093 0.000 1.253 97 W CB 0.780 30.358 29.460 0.196 0.000 1.238 97 W HN 0.343 nan 8.180 nan 0.000 0.440 98 D N 3.090 123.592 120.400 0.169 0.000 2.317 98 D HA 0.309 4.949 4.640 -0.001 0.000 0.234 98 D C -1.018 175.325 176.300 0.071 0.000 1.112 98 D CA -0.348 53.757 54.000 0.175 0.000 0.840 98 D CB 0.324 41.172 40.800 0.080 0.000 1.078 98 D HN -0.070 nan 8.370 nan 0.000 0.486 99 F N 4.145 124.151 119.950 0.094 0.000 2.403 99 F HA 0.465 4.992 4.527 -0.001 0.000 0.326 99 F C -1.498 174.309 175.800 0.012 0.000 1.081 99 F CA -2.211 55.828 58.000 0.066 0.000 1.041 99 F CB 1.040 40.095 39.000 0.091 0.000 1.234 99 F HN 0.213 nan 8.300 nan 0.000 0.503 100 P HA 0.118 nan 4.420 nan 0.000 0.274 100 P C 0.432 177.784 177.300 0.087 0.000 1.231 100 P CA -0.116 63.027 63.100 0.072 0.000 0.790 100 P CB 0.866 32.575 31.700 0.014 0.000 0.951 101 G N 0.986 109.816 108.800 0.050 0.000 2.509 101 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.218 101 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.218 101 G C 0.664 175.591 174.900 0.045 0.000 1.124 101 G CA 0.350 45.472 45.100 0.038 0.000 0.776 101 G HN 0.611 nan 8.290 nan 0.000 0.547 102 Q N 0.484 120.302 119.800 0.029 0.000 2.340 102 Q HA 0.497 4.836 4.340 -0.001 0.000 0.259 102 Q C -1.323 174.658 176.000 -0.032 0.000 0.964 102 Q CA -0.569 55.245 55.803 0.018 0.000 0.900 102 Q CB 0.731 29.474 28.738 0.009 0.000 1.228 102 Q HN -0.006 nan 8.270 nan 0.000 0.449 103 I N 3.084 123.629 120.570 -0.042 0.000 2.619 103 I HA 0.300 4.469 4.170 -0.001 0.000 0.292 103 I C -1.028 174.999 176.117 -0.150 0.000 1.100 103 I CA -0.666 60.511 61.300 -0.205 0.000 1.043 103 I CB 2.018 39.855 38.000 -0.273 0.000 1.239 103 I HN 0.671 nan 8.210 nan 0.000 0.420 104 D N 4.999 125.270 120.400 -0.214 0.000 2.446 104 D HA 0.327 4.967 4.640 -0.001 0.000 0.251 104 D C 0.441 176.786 176.300 0.076 0.000 1.137 104 D CA -0.402 53.618 54.000 0.034 0.000 0.890 104 D CB 0.606 41.458 40.800 0.087 0.000 1.071 104 D HN 0.245 nan 8.370 nan 0.000 0.528 105 F N 1.521 121.547 119.950 0.127 0.000 2.641 105 F HA 0.041 4.567 4.527 -0.001 0.000 0.298 105 F C 1.450 177.174 175.800 -0.127 0.000 1.146 105 F CA 0.444 58.429 58.000 -0.025 0.000 1.464 105 F CB -0.071 38.671 39.000 -0.430 0.000 1.101 105 F HN 0.345 nan 8.300 nan 0.000 0.585 106 F N -1.133 119.026 119.950 0.348 0.000 2.727 106 F HA 0.087 4.613 4.527 -0.001 0.000 0.302 106 F C 0.861 176.785 175.800 0.206 0.000 1.097 106 F CA -0.345 57.807 58.000 0.254 0.000 1.330 106 F CB -0.177 38.931 39.000 0.181 0.000 1.084 106 F HN -0.242 nan 8.300 nan 0.000 0.578 107 D N 3.018 123.621 120.400 0.339 0.000 2.325 107 D HA 0.073 4.713 4.640 -0.001 0.000 0.251 107 D C -1.441 174.995 176.300 0.226 0.000 1.196 107 D CA -1.972 52.177 54.000 0.248 0.000 0.866 107 D CB 1.491 42.412 40.800 0.201 0.000 1.101 107 D HN 0.025 nan 8.370 nan 0.000 0.476 108 P HA -0.106 nan 4.420 nan 0.000 0.228 108 P C 0.966 178.317 177.300 0.084 0.000 1.151 108 P CA 0.894 64.059 63.100 0.107 0.000 0.770 108 P CB 0.070 31.822 31.700 0.087 0.000 0.786 109 T N -5.592 109.030 114.554 0.114 0.000 3.060 109 T HA 0.081 4.430 4.350 -0.001 0.000 0.249 109 T C 0.313 175.115 174.700 0.171 0.000 1.079 109 T CA -0.421 61.740 62.100 0.102 0.000 1.013 109 T CB -0.672 68.246 68.868 0.083 0.000 0.975 109 T HN -0.144 nan 8.240 nan 0.000 0.518 110 F N 3.663 123.620 119.950 0.012 0.000 2.368 110 F HA 0.460 4.986 4.527 -0.001 0.000 0.362 110 F C -0.134 175.641 175.800 -0.041 0.000 1.137 110 F CA -2.488 55.522 58.000 0.016 0.000 1.161 110 F CB 0.375 39.403 39.000 0.048 0.000 1.265 110 F HN -0.019 nan 8.300 nan 0.000 0.530 111 D N 5.250 125.569 120.400 -0.135 0.000 2.713 111 D HA -0.017 4.623 4.640 -0.001 0.000 0.229 111 D C 1.096 177.038 176.300 -0.596 0.000 1.136 111 D CA -0.059 53.721 54.000 -0.366 0.000 1.010 111 D CB -0.488 40.215 40.800 -0.161 0.000 1.084 111 D HN 0.606 nan 8.370 nan 0.000 0.495 112 Y N -0.362 119.346 120.300 -0.986 0.000 2.421 112 Y HA 0.107 4.656 4.550 -0.001 0.000 0.292 112 Y C 0.824 176.269 175.900 -0.758 0.000 1.136 112 Y CA -0.177 57.237 58.100 -1.144 0.000 1.255 112 Y CB -0.529 37.093 38.460 -1.396 0.000 0.991 112 Y HN 0.029 nan 8.280 nan 0.000 0.552 116 F N 2.863 122.765 119.950 -0.080 0.000 2.234 116 F HA 0.015 4.541 4.527 -0.001 0.000 0.299 116 F C 2.552 178.298 175.800 -0.089 0.000 1.087 116 F CA 1.246 59.206 58.000 -0.067 0.000 1.340 116 F CB -0.829 38.183 39.000 0.020 0.000 1.031 116 F HN -0.034 nan 8.300 nan 0.000 0.500 117 R N -0.423 120.135 120.500 0.097 0.000 2.127 117 R HA -0.102 4.237 4.340 -0.001 0.000 0.238 117 R C 2.089 178.381 176.300 -0.014 0.000 1.134 117 R CA 1.305 57.418 56.100 0.022 0.000 0.975 117 R CB -0.908 29.389 30.300 -0.005 0.000 0.865 117 R HN 0.340 nan 8.270 nan 0.000 0.447 118 G N 0.024 108.804 108.800 -0.035 0.000 3.337 118 G HA2 0.020 3.979 3.960 -0.001 0.000 0.246 118 G HA3 0.020 3.979 3.960 -0.001 0.000 0.246 118 G C -0.129 174.728 174.900 -0.071 0.000 1.131 118 G CA -0.259 44.810 45.100 -0.051 0.000 0.773 118 G HN 0.047 nan 8.290 nan 0.000 0.544 119 T N 0.476 114.993 114.554 -0.062 0.000 2.780 119 T HA 0.443 4.793 4.350 -0.001 0.000 0.294 119 T C 1.493 176.140 174.700 -0.088 0.000 0.949 119 T CA 0.334 62.388 62.100 -0.076 0.000 1.074 119 T CB 1.757 70.616 68.868 -0.014 0.000 0.910 119 T HN 0.110 nan 8.240 nan 0.000 0.501 120 G N 1.890 110.649 108.800 -0.067 0.000 2.490 120 G HA2 0.475 4.434 3.960 -0.001 0.000 0.211 120 G HA3 0.475 4.434 3.960 -0.001 0.000 0.211 120 G C 0.286 175.114 174.900 -0.120 0.000 1.159 120 G CA 0.271 45.333 45.100 -0.064 0.000 0.819 120 G HN 0.918 nan 8.290 nan 0.000 0.539 121 A N -0.613 122.139 122.820 -0.113 0.000 2.486 121 A HA 0.713 5.032 4.320 -0.001 0.000 0.300 121 A C -1.598 175.885 177.584 -0.168 0.000 1.048 121 A CA -0.499 51.432 52.037 -0.176 0.000 0.696 121 A CB 1.574 20.488 19.000 -0.143 0.000 1.278 121 A HN 0.404 nan 8.150 nan 0.000 0.405 122 L N 3.438 124.533 121.223 -0.213 0.000 2.316 122 L HA 0.645 4.984 4.340 -0.001 0.000 0.280 122 L C -1.403 175.401 176.870 -0.110 0.000 1.006 122 L CA -0.659 54.118 54.840 -0.105 0.000 0.836 122 L CB 0.704 42.743 42.059 -0.034 0.000 1.221 122 L HN 0.672 nan 8.230 nan 0.000 0.418 123 I N 4.915 125.369 120.570 -0.192 0.000 2.315 123 I HA 0.222 4.392 4.170 -0.001 0.000 0.291 123 I C -0.843 175.155 176.117 -0.200 0.000 1.006 123 I CA -0.253 60.822 61.300 -0.375 0.000 1.265 123 I CB 1.234 38.788 38.000 -0.743 0.000 1.387 123 I HN 0.492 nan 8.210 nan 0.000 0.475 124 F N 7.582 127.392 119.950 -0.232 0.000 2.361 124 F HA 0.466 4.992 4.527 -0.001 0.000 0.364 124 F C -0.266 175.495 175.800 -0.065 0.000 1.117 124 F CA -0.589 57.348 58.000 -0.104 0.000 1.071 124 F CB 1.010 39.982 39.000 -0.046 0.000 1.188 124 F HN 0.046 nan 8.300 nan 0.000 0.464 125 V N 7.551 127.237 119.914 -0.379 0.000 2.465 125 V HA 0.357 4.476 4.120 -0.001 0.000 0.279 125 V C 0.200 176.251 176.094 -0.072 0.000 1.045 125 V CA -0.588 61.633 62.300 -0.132 0.000 0.938 125 V CB 1.237 32.969 31.823 -0.151 0.000 0.986 125 V HN 0.556 nan 8.190 nan 0.000 0.467 126 I N 3.207 123.874 120.570 0.161 0.000 2.465 126 I HA 0.347 4.516 4.170 -0.001 0.000 0.291 126 I C -0.499 175.730 176.117 0.187 0.000 1.014 126 I CA -0.567 60.852 61.300 0.199 0.000 1.093 126 I CB 2.093 40.239 38.000 0.245 0.000 1.267 126 I HN 0.527 nan 8.210 nan 0.000 0.431 127 D N 4.030 124.532 120.400 0.171 0.000 2.352 127 D HA 0.058 4.697 4.640 -0.001 0.000 0.245 127 D C 1.199 177.589 176.300 0.150 0.000 1.224 127 D CA -0.009 54.081 54.000 0.149 0.000 0.879 127 D CB 1.134 42.010 40.800 0.128 0.000 1.057 127 D HN 0.579 nan 8.370 nan 0.000 0.491 128 S N 2.868 118.625 115.700 0.095 0.000 2.481 128 S HA -0.151 4.318 4.470 -0.001 0.000 0.231 128 S C 1.245 175.884 174.600 0.066 0.000 0.996 128 S CA 0.626 58.867 58.200 0.068 0.000 0.942 128 S CB -0.111 63.072 63.200 -0.029 0.000 0.768 128 S HN 0.582 nan 8.310 nan 0.000 0.520 129 Q N 0.790 120.617 119.800 0.045 0.000 2.280 129 Q HA 0.290 4.629 4.340 -0.001 0.000 0.202 129 Q C -0.569 175.473 176.000 0.069 0.000 0.903 129 Q CA 0.013 55.835 55.803 0.032 0.000 0.948 129 Q CB 0.190 28.936 28.738 0.012 0.000 1.058 129 Q HN 0.529 nan 8.270 nan 0.000 0.493 130 D N -0.377 120.089 120.400 0.110 0.000 2.552 130 D HA 0.085 4.725 4.640 -0.001 0.000 0.239 130 D C -1.383 174.980 176.300 0.105 0.000 1.139 130 D CA -0.785 53.272 54.000 0.095 0.000 0.914 130 D CB 1.650 42.505 40.800 0.091 0.000 1.461 130 D HN -0.139 nan 8.370 nan 0.000 0.462 131 D N 0.124 120.536 120.400 0.021 0.000 2.488 131 D HA 0.179 4.818 4.640 -0.001 0.000 0.238 131 D C -0.598 175.701 176.300 -0.002 0.000 1.138 131 D CA 0.717 54.658 54.000 -0.098 0.000 0.873 131 D CB 0.186 40.937 40.800 -0.082 0.000 1.183 131 D HN 0.270 nan 8.370 nan 0.000 0.458 135 A N 1.980 124.934 122.820 0.222 0.000 1.883 135 A HA -0.076 4.243 4.320 -0.001 0.000 0.217 135 A C 2.100 179.834 177.584 0.250 0.000 1.186 135 A CA 1.547 53.779 52.037 0.325 0.000 0.624 135 A CB -0.773 18.451 19.000 0.374 0.000 0.822 135 A HN 0.300 nan 8.150 nan 0.000 0.444 136 L N -0.793 120.540 121.223 0.183 0.000 2.042 136 L HA -0.251 4.088 4.340 -0.001 0.000 0.210 136 L C 3.119 179.991 176.870 0.005 0.000 1.076 136 L CA 1.190 56.070 54.840 0.067 0.000 0.749 136 L CB -0.581 41.539 42.059 0.101 0.000 0.893 136 L HN 0.468 nan 8.230 nan 0.000 0.432 137 A N 0.090 122.942 122.820 0.054 0.000 1.877 137 A HA -0.260 4.059 4.320 -0.001 0.000 0.216 137 A C 2.338 179.955 177.584 0.056 0.000 1.186 137 A CA 1.909 53.980 52.037 0.057 0.000 0.620 137 A CB -0.495 18.549 19.000 0.074 0.000 0.822 137 A HN 0.303 nan 8.150 nan 0.000 0.443 138 R N -0.323 120.234 120.500 0.094 0.000 2.081 138 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 138 R C 1.893 178.118 176.300 -0.126 0.000 1.131 138 R CA 1.717 57.898 56.100 0.135 0.000 0.960 138 R CB -0.941 29.573 30.300 0.355 0.000 0.856 138 R HN 0.440 nan 8.270 nan 0.000 0.436 139 L N -0.006 120.929 121.223 -0.480 0.000 2.012 139 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 139 L C 2.147 178.683 176.870 -0.556 0.000 1.073 139 L CA 2.531 56.730 54.840 -1.068 0.000 0.748 139 L CB -1.054 40.408 42.059 -0.995 0.000 0.891 139 L HN 0.438 nan 8.230 nan 0.000 0.431 140 H N -1.043 117.790 119.070 -0.395 0.000 2.319 140 H HA -0.203 4.352 4.556 -0.001 0.000 0.299 140 H C 2.020 177.141 175.328 -0.345 0.000 1.092 140 H CA 2.368 58.218 56.048 -0.329 0.000 1.302 140 H CB -0.374 29.261 29.762 -0.211 0.000 1.373 140 H HN 0.351 nan 8.280 nan 0.000 0.497 141 L N 0.047 121.075 121.223 -0.325 0.000 2.012 141 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 141 L C 2.218 178.656 176.870 -0.719 0.000 1.073 141 L CA 2.433 57.009 54.840 -0.440 0.000 0.748 141 L CB -1.133 40.786 42.059 -0.232 0.000 0.891 141 L HN 0.390 nan 8.230 nan 0.000 0.431 142 T N -1.146 113.031 114.554 -0.628 0.000 2.674 142 T HA -0.176 4.173 4.350 -0.001 0.000 0.265 142 T C 1.960 176.299 174.700 -0.602 0.000 1.039 142 T CA 1.799 63.532 62.100 -0.610 0.000 1.150 142 T CB -0.561 68.198 68.868 -0.181 0.000 0.864 142 T HN 0.208 nan 8.240 nan 0.000 0.427 143 V N 1.663 121.176 119.914 -0.669 0.000 2.343 143 V HA -0.201 3.918 4.120 -0.001 0.000 0.247 143 V C 2.810 178.474 176.094 -0.718 0.000 1.051 143 V CA 2.070 63.814 62.300 -0.927 0.000 1.036 143 V CB -1.242 29.884 31.823 -1.162 0.000 0.654 143 V HN 0.560 nan 8.190 nan 0.000 0.451 144 T N -0.177 113.983 114.554 -0.656 0.000 2.684 144 T HA -0.198 4.151 4.350 -0.001 0.000 0.267 144 T C 2.131 176.646 174.700 -0.308 0.000 1.036 144 T CA 1.351 63.165 62.100 -0.477 0.000 1.148 144 T CB -0.258 68.282 68.868 -0.547 0.000 0.863 144 T HN 0.289 nan 8.240 nan 0.000 0.436 145 R N 1.271 121.521 120.500 -0.416 0.000 2.081 145 R HA 0.134 4.473 4.340 -0.001 0.000 0.235 145 R C 2.740 178.955 176.300 -0.142 0.000 1.131 145 R CA 1.418 57.350 56.100 -0.279 0.000 0.960 145 R CB -1.261 28.688 30.300 -0.585 0.000 0.856 145 R HN 0.465 nan 8.270 nan 0.000 0.436 146 A N 0.158 122.709 122.820 -0.449 0.000 1.873 146 A HA -0.198 4.121 4.320 -0.001 0.000 0.215 146 A C 2.150 179.649 177.584 -0.143 0.000 1.186 146 A CA 1.215 52.802 52.037 -0.750 0.000 0.616 146 A CB -0.835 17.566 19.000 -0.999 0.000 0.823 146 A HN 0.392 nan 8.150 nan 0.000 0.442 147 Y N 0.884 121.132 120.300 -0.088 0.000 2.165 147 Y HA -0.214 4.335 4.550 -0.001 0.000 0.286 147 Y C 2.773 178.657 175.900 -0.025 0.000 1.155 147 Y CA 3.181 61.293 58.100 0.020 0.000 1.164 147 Y CB -0.346 38.083 38.460 -0.053 0.000 0.978 147 Y HN 0.336 nan 8.280 nan 0.000 0.513 148 K N -0.331 120.110 120.400 0.068 0.000 2.152 148 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 148 K C 1.918 178.505 176.600 -0.022 0.000 1.048 148 K CA 1.895 58.194 56.287 0.019 0.000 0.933 148 K CB -1.472 31.059 32.500 0.052 0.000 0.721 148 K HN 0.363 nan 8.250 nan 0.000 0.447 149 V N 0.648 120.575 119.914 0.021 0.000 2.446 149 V HA 0.045 4.165 4.120 -0.001 0.000 0.244 149 V C 0.579 176.654 176.094 -0.032 0.000 1.039 149 V CA 1.032 63.362 62.300 0.050 0.000 1.045 149 V CB -0.067 31.889 31.823 0.222 0.000 0.681 149 V HN 0.731 nan 8.190 nan 0.000 0.459 150 N N -0.168 118.475 118.700 -0.095 0.000 2.594 150 N HA 0.099 4.839 4.740 -0.001 0.000 0.280 150 N C 0.703 176.063 175.510 -0.251 0.000 1.156 150 N CA 0.561 53.524 53.050 -0.145 0.000 0.831 150 N CB 1.876 40.309 38.487 -0.090 0.000 1.379 150 N HN 0.260 nan 8.380 nan 0.000 0.536 151 T N -0.911 113.425 114.554 -0.364 0.000 3.035 151 T HA -0.022 4.328 4.350 -0.001 0.000 0.268 151 T C 0.699 175.277 174.700 -0.203 0.000 1.109 151 T CA 0.924 62.718 62.100 -0.509 0.000 1.119 151 T CB 0.078 68.605 68.868 -0.568 0.000 0.900 151 T HN 0.197 nan 8.240 nan 0.000 0.503 152 D N 0.837 121.135 120.400 -0.171 0.000 2.363 152 D HA 0.222 4.862 4.640 -0.001 0.000 0.220 152 D C 0.465 176.656 176.300 -0.182 0.000 0.994 152 D CA 0.032 53.956 54.000 -0.126 0.000 0.890 152 D CB -0.348 40.391 40.800 -0.102 0.000 0.906 152 D HN 0.511 nan 8.370 nan 0.000 0.530 153 I N 1.689 122.080 120.570 -0.297 0.000 2.683 153 I HA -0.061 4.109 4.170 -0.001 0.000 0.286 153 I C 0.351 176.038 176.117 -0.717 0.000 1.175 153 I CA -0.024 60.955 61.300 -0.535 0.000 1.429 153 I CB 0.321 37.851 38.000 -0.783 0.000 1.371 153 I HN -0.153 nan 8.210 nan 0.000 0.569 154 N N 7.123 125.504 118.700 -0.531 0.000 2.419 154 N HA 0.297 5.037 4.740 -0.001 0.000 0.264 154 N C -0.921 174.285 175.510 -0.505 0.000 1.031 154 N CA -0.119 52.704 53.050 -0.377 0.000 0.951 154 N CB 0.758 39.151 38.487 -0.157 0.000 1.101 154 N HN 0.288 nan 8.380 nan 0.000 0.488 155 F N 1.451 121.322 119.950 -0.132 0.000 2.391 155 F HA 0.236 4.763 4.527 -0.001 0.000 0.359 155 F C 0.829 176.503 175.800 -0.210 0.000 1.122 155 F CA -0.585 57.299 58.000 -0.193 0.000 1.120 155 F CB 1.050 39.907 39.000 -0.239 0.000 1.142 155 F HN 0.090 nan 8.300 nan 0.000 0.483 156 E N 3.834 124.028 120.200 -0.010 0.000 2.165 156 E HA 0.390 4.740 4.350 -0.001 0.000 0.266 156 E C -0.984 175.632 176.600 0.027 0.000 0.889 156 E CA -0.645 55.779 56.400 0.042 0.000 0.756 156 E CB 2.608 32.260 29.700 -0.081 0.000 1.131 156 E HN 0.232 nan 8.360 nan 0.000 0.411 157 V N 3.965 123.965 119.914 0.143 0.000 2.347 157 V HA 0.275 4.394 4.120 -0.001 0.000 0.280 157 V C -0.533 175.919 176.094 0.598 0.000 1.021 157 V CA -0.719 61.730 62.300 0.248 0.000 0.847 157 V CB 0.275 32.174 31.823 0.127 0.000 0.990 157 V HN 0.467 nan 8.190 nan 0.000 0.444 158 F N 4.959 125.019 119.950 0.184 0.000 2.335 158 F HA 0.495 5.021 4.527 -0.001 0.000 0.365 158 F C 0.597 176.512 175.800 0.191 0.000 1.122 158 F CA -1.690 56.403 58.000 0.156 0.000 1.151 158 F CB 0.894 39.886 39.000 -0.014 0.000 1.282 158 F HN 0.333 nan 8.300 nan 0.000 0.513 159 I N 4.804 125.591 120.570 0.362 0.000 2.357 159 I HA -0.006 4.163 4.170 -0.001 0.000 0.300 159 I C 0.388 176.633 176.117 0.214 0.000 1.159 159 I CA 0.024 61.454 61.300 0.218 0.000 1.339 159 I CB -0.368 37.705 38.000 0.122 0.000 1.458 159 I HN 0.445 nan 8.210 nan 0.000 0.577 160 H N 6.615 125.753 119.070 0.113 0.000 2.508 160 H HA 0.257 4.813 4.556 -0.001 0.000 0.358 160 H C 0.174 175.534 175.328 0.053 0.000 1.212 160 H CA -0.586 55.510 56.048 0.081 0.000 1.356 160 H CB 0.755 30.583 29.762 0.111 0.000 1.525 160 H HN 0.356 nan 8.280 nan 0.000 0.578 161 K N 0.838 120.840 120.400 -0.664 0.000 3.167 161 K HA -0.149 4.171 4.320 -0.001 0.000 0.272 161 K C 0.742 177.250 176.600 -0.153 0.000 1.137 161 K CA 0.668 56.725 56.287 -0.383 0.000 0.800 161 K CB -2.092 30.289 32.500 -0.198 0.000 1.253 161 K HN 0.396 nan 8.250 nan 0.000 0.497 162 V N -1.883 117.961 119.914 -0.117 0.000 3.510 162 V HA -0.162 3.957 4.120 -0.001 0.000 0.270 162 V C 2.013 178.082 176.094 -0.041 0.000 1.201 162 V CA 1.579 63.840 62.300 -0.065 0.000 1.166 162 V CB -0.344 31.457 31.823 -0.036 0.000 0.825 162 V HN 0.399 nan 8.190 nan 0.000 0.484 163 D N 1.875 122.259 120.400 -0.028 0.000 2.221 163 D HA -0.147 4.492 4.640 -0.001 0.000 0.204 163 D C 2.047 178.332 176.300 -0.024 0.000 0.982 163 D CA 1.608 55.606 54.000 -0.003 0.000 0.857 163 D CB -0.261 40.560 40.800 0.036 0.000 0.934 163 D HN 0.532 nan 8.370 nan 0.000 0.475 164 G N 1.068 109.847 108.800 -0.035 0.000 2.394 164 G HA2 0.034 3.994 3.960 -0.001 0.000 0.215 164 G HA3 0.034 3.994 3.960 -0.001 0.000 0.215 164 G C 1.326 176.214 174.900 -0.020 0.000 1.165 164 G CA 0.139 45.221 45.100 -0.030 0.000 0.784 164 G HN 0.175 nan 8.290 nan 0.000 0.535 165 L N 0.590 121.780 121.223 -0.056 0.000 2.464 165 L HA 0.420 4.759 4.340 -0.001 0.000 0.224 165 L C 1.026 177.918 176.870 0.037 0.000 1.219 165 L CA -0.284 54.526 54.840 -0.050 0.000 0.831 165 L CB 0.540 42.481 42.059 -0.197 0.000 1.284 165 L HN 0.304 nan 8.230 nan 0.000 0.522 166 S N -2.596 113.166 115.700 0.103 0.000 2.745 166 S HA 0.430 4.900 4.470 -0.001 0.000 0.306 166 S C 0.484 175.130 174.600 0.078 0.000 1.137 166 S CA -0.142 58.107 58.200 0.082 0.000 0.900 166 S CB 0.996 64.247 63.200 0.086 0.000 1.176 166 S HN 0.665 nan 8.310 nan 0.000 0.520 167 D N 0.619 121.050 120.400 0.052 0.000 2.106 167 D HA -0.182 4.458 4.640 -0.001 0.000 0.191 167 D C 1.209 177.539 176.300 0.050 0.000 0.997 167 D CA 2.130 56.155 54.000 0.041 0.000 0.834 167 D CB -1.336 39.480 40.800 0.027 0.000 0.956 167 D HN 0.739 nan 8.370 nan 0.000 0.448 168 D N -2.327 118.106 120.400 0.055 0.000 2.277 168 D HA 0.049 4.688 4.640 -0.001 0.000 0.208 168 D C 1.614 177.974 176.300 0.099 0.000 0.962 168 D CA 0.578 54.608 54.000 0.050 0.000 0.865 168 D CB -0.220 40.593 40.800 0.021 0.000 0.939 168 D HN 0.749 nan 8.370 nan 0.000 0.510 169 H N -0.168 118.907 119.070 0.009 0.000 2.482 169 H HA 0.125 4.680 4.556 -0.001 0.000 0.286 169 H C 1.519 176.857 175.328 0.017 0.000 1.017 169 H CA 0.530 56.589 56.048 0.018 0.000 1.322 169 H CB 0.472 30.248 29.762 0.023 0.000 1.426 169 H HN -0.063 nan 8.280 nan 0.000 0.546 170 K N 0.129 120.596 120.400 0.112 0.000 2.217 170 K HA -0.059 4.261 4.320 -0.001 0.000 0.202 170 K C 1.668 178.281 176.600 0.023 0.000 1.051 170 K CA 0.500 56.803 56.287 0.027 0.000 0.952 170 K CB 0.420 32.929 32.500 0.015 0.000 0.736 170 K HN 0.275 nan 8.250 nan 0.000 0.453 171 I N 1.599 122.191 120.570 0.037 0.000 2.333 171 I HA -0.160 4.009 4.170 -0.001 0.000 0.246 171 I C 2.856 178.982 176.117 0.015 0.000 1.106 171 I CA 1.505 62.811 61.300 0.010 0.000 1.411 171 I CB -1.158 36.846 38.000 0.007 0.000 1.082 171 I HN 0.257 nan 8.210 nan 0.000 0.420 172 E N 0.682 120.917 120.200 0.058 0.000 2.085 172 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 172 E C 2.198 178.843 176.600 0.075 0.000 0.994 172 E CA 2.166 58.607 56.400 0.070 0.000 0.801 172 E CB -1.345 28.416 29.700 0.102 0.000 0.743 172 E HN 0.481 nan 8.360 nan 0.000 0.453 173 T N -0.182 114.428 114.554 0.093 0.000 2.812 173 T HA -0.110 4.239 4.350 -0.001 0.000 0.264 173 T C 2.167 176.801 174.700 -0.110 0.000 1.042 173 T CA 1.259 63.373 62.100 0.023 0.000 1.140 173 T CB -0.178 68.684 68.868 -0.009 0.000 0.870 173 T HN 0.562 nan 8.240 nan 0.000 0.445 174 Q N 0.607 120.350 119.800 -0.096 0.000 2.224 174 Q HA -0.058 4.281 4.340 -0.001 0.000 0.203 174 Q C 2.419 178.305 176.000 -0.190 0.000 0.970 174 Q CA 0.952 56.661 55.803 -0.155 0.000 0.865 174 Q CB 0.042 28.722 28.738 -0.097 0.000 0.922 174 Q HN 0.365 nan 8.270 nan 0.000 0.445 175 R N 0.123 120.556 120.500 -0.113 0.000 2.055 175 R HA -0.146 4.194 4.340 -0.001 0.000 0.228 175 R C 1.741 177.997 176.300 -0.073 0.000 1.143 175 R CA 1.785 57.829 56.100 -0.094 0.000 0.945 175 R CB -0.348 29.922 30.300 -0.051 0.000 0.841 175 R HN 0.257 nan 8.270 nan 0.000 0.429 176 D N 0.442 120.820 120.400 -0.037 0.000 2.126 176 D HA -0.191 4.449 4.640 -0.001 0.000 0.190 176 D C 1.971 178.237 176.300 -0.056 0.000 1.001 176 D CA 1.749 55.753 54.000 0.007 0.000 0.841 176 D CB -0.163 40.707 40.800 0.117 0.000 0.949 176 D HN 0.294 nan 8.370 nan 0.000 0.446 177 I N -0.660 119.802 120.570 -0.181 0.000 2.163 177 I HA -0.301 3.868 4.170 -0.001 0.000 0.243 177 I C 2.334 178.205 176.117 -0.410 0.000 1.085 177 I CA 1.514 62.636 61.300 -0.295 0.000 1.347 177 I CB -0.412 37.332 38.000 -0.428 0.000 1.044 177 I HN 0.211 nan 8.210 nan 0.000 0.408 178 H N 0.466 119.108 119.070 -0.714 0.000 2.319 178 H HA -0.265 4.290 4.556 -0.001 0.000 0.299 178 H C 2.253 177.410 175.328 -0.285 0.000 1.092 178 H CA 2.256 57.815 56.048 -0.815 0.000 1.302 178 H CB 0.040 29.420 29.762 -0.635 0.000 1.373 178 H HN 0.208 nan 8.280 nan 0.000 0.497 179 Q N 0.438 120.197 119.800 -0.068 0.000 1.993 179 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 179 Q C 2.498 178.454 176.000 -0.073 0.000 0.984 179 Q CA 1.992 57.779 55.803 -0.028 0.000 0.837 179 Q CB -0.073 28.668 28.738 0.005 0.000 0.902 179 Q HN 0.444 nan 8.270 nan 0.000 0.423 180 R N -0.398 120.065 120.500 -0.061 0.000 2.083 180 R HA -0.125 4.214 4.340 -0.001 0.000 0.237 180 R C 2.309 178.562 176.300 -0.078 0.000 1.137 180 R CA 1.367 57.437 56.100 -0.050 0.000 0.951 180 R CB -0.652 29.648 30.300 0.000 0.000 0.851 180 R HN 0.360 nan 8.270 nan 0.000 0.434 181 A N 1.311 124.081 122.820 -0.083 0.000 1.902 181 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 181 A C 1.784 179.319 177.584 -0.082 0.000 1.181 181 A CA 1.505 53.509 52.037 -0.055 0.000 0.623 181 A CB -0.429 18.604 19.000 0.055 0.000 0.818 181 A HN 0.277 nan 8.150 nan 0.000 0.443 182 N N -0.000 118.623 118.700 -0.127 0.000 2.354 182 N HA -0.093 4.646 4.740 -0.001 0.000 0.179 182 N C 0.701 176.152 175.510 -0.098 0.000 1.021 182 N CA 1.205 54.176 53.050 -0.132 0.000 0.887 182 N CB -0.234 38.132 38.487 -0.201 0.000 0.974 182 N HN 0.416 nan 8.380 nan 0.000 0.437 183 D N 1.036 121.381 120.400 -0.093 0.000 2.224 183 D HA -0.067 4.572 4.640 -0.001 0.000 0.205 183 D C 1.099 177.331 176.300 -0.114 0.000 0.965 183 D CA 0.722 54.672 54.000 -0.082 0.000 0.852 183 D CB -0.039 40.721 40.800 -0.067 0.000 0.947 183 D HN 0.219 nan 8.370 nan 0.000 0.494 184 D N 0.314 120.620 120.400 -0.157 0.000 2.149 184 D HA -0.033 4.607 4.640 -0.001 0.000 0.201 184 D C 2.307 178.479 176.300 -0.213 0.000 0.972 184 D CA 0.256 54.081 54.000 -0.291 0.000 0.835 184 D CB 0.076 40.609 40.800 -0.445 0.000 0.966 184 D HN 0.245 nan 8.370 nan 0.000 0.476 185 L N 0.744 121.917 121.223 -0.084 0.000 2.217 185 L HA -0.069 4.270 4.340 -0.001 0.000 0.211 185 L C 2.484 179.322 176.870 -0.054 0.000 1.107 185 L CA 0.651 55.475 54.840 -0.026 0.000 0.783 185 L CB -0.225 41.775 42.059 -0.098 0.000 0.919 185 L HN -0.037 nan 8.230 nan 0.000 0.442 186 A N -0.479 122.300 122.820 -0.067 0.000 1.897 186 A HA -0.173 4.146 4.320 -0.001 0.000 0.215 186 A C 1.883 179.437 177.584 -0.049 0.000 1.181 186 A CA 1.363 53.367 52.037 -0.055 0.000 0.620 186 A CB -0.339 18.632 19.000 -0.049 0.000 0.821 186 A HN 0.296 nan 8.150 nan 0.000 0.443 187 D N -0.006 120.355 120.400 -0.066 0.000 2.310 187 D HA 0.020 4.659 4.640 -0.001 0.000 0.212 187 D C 1.575 177.851 176.300 -0.040 0.000 0.965 187 D CA 1.197 55.160 54.000 -0.062 0.000 0.879 187 D CB 0.026 40.770 40.800 -0.093 0.000 0.921 187 D HN 0.450 nan 8.370 nan 0.000 0.510 188 A N -0.406 122.402 122.820 -0.019 0.000 2.390 188 A HA 0.456 4.775 4.320 -0.001 0.000 0.232 188 A C 1.537 179.116 177.584 -0.008 0.000 1.233 188 A CA 0.633 52.682 52.037 0.020 0.000 0.907 188 A CB 0.214 19.286 19.000 0.120 0.000 0.967 188 A HN 0.133 nan 8.150 nan 0.000 0.512 189 G N -0.404 108.382 108.800 -0.024 0.000 2.246 189 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.273 189 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.273 189 G C 0.266 175.134 174.900 -0.054 0.000 1.055 189 G CA 0.611 45.693 45.100 -0.030 0.000 0.851 189 G HN 0.642 nan 8.290 nan 0.000 0.500 190 L N 0.158 121.329 121.223 -0.086 0.000 3.289 190 L HA 0.206 4.545 4.340 -0.001 0.000 0.291 190 L C 2.038 178.792 176.870 -0.193 0.000 1.279 190 L CA 0.192 54.929 54.840 -0.173 0.000 1.025 190 L CB 0.274 42.190 42.059 -0.238 0.000 1.413 190 L HN 0.346 nan 8.230 nan 0.000 0.593 191 E N 0.636 120.767 120.200 -0.115 0.000 2.333 191 E HA -0.263 4.086 4.350 -0.001 0.000 0.200 191 E C 1.793 178.335 176.600 -0.096 0.000 1.010 191 E CA 1.565 57.908 56.400 -0.094 0.000 0.841 191 E CB -0.279 29.389 29.700 -0.054 0.000 0.757 191 E HN 0.461 nan 8.360 nan 0.000 0.508 192 K N 1.873 122.204 120.400 -0.116 0.000 2.209 192 K HA 0.030 4.350 4.320 -0.001 0.000 0.204 192 K C 1.622 178.153 176.600 -0.114 0.000 1.048 192 K CA 1.229 57.467 56.287 -0.082 0.000 0.940 192 K CB -0.923 31.549 32.500 -0.046 0.000 0.729 192 K HN 0.290 nan 8.250 nan 0.000 0.451 193 I N 2.131 122.523 120.570 -0.297 0.000 2.581 193 I HA 0.022 4.191 4.170 -0.001 0.000 0.285 193 I C 0.302 176.381 176.117 -0.064 0.000 1.129 193 I CA -0.430 60.685 61.300 -0.308 0.000 1.397 193 I CB 0.325 37.974 38.000 -0.584 0.000 1.399 193 I HN 0.414 nan 8.210 nan 0.000 0.537 194 H N 7.900 126.966 119.070 -0.007 0.000 2.742 194 H HA 0.449 5.004 4.556 -0.001 0.000 0.302 194 H C -1.013 174.313 175.328 -0.004 0.000 1.069 194 H CA -0.148 55.902 56.048 0.003 0.000 1.446 194 H CB 0.490 30.273 29.762 0.036 0.000 1.462 194 H HN 0.434 nan 8.280 nan 0.000 0.499 195 L N 4.474 125.394 121.223 -0.505 0.000 2.329 195 L HA 0.413 4.753 4.340 -0.001 0.000 0.279 195 L C -0.195 176.133 176.870 -0.903 0.000 1.014 195 L CA -0.731 53.714 54.840 -0.659 0.000 0.814 195 L CB 1.863 43.565 42.059 -0.595 0.000 1.257 195 L HN 0.584 nan 8.230 nan 0.000 0.424 196 S N 2.232 117.444 115.700 -0.814 0.000 2.472 196 S HA 0.705 5.174 4.470 -0.001 0.000 0.303 196 S C -0.802 173.374 174.600 -0.707 0.000 1.099 196 S CA -0.474 57.364 58.200 -0.604 0.000 1.077 196 S CB 1.102 64.119 63.200 -0.305 0.000 1.031 196 S HN 0.233 nan 8.310 nan 0.000 0.487 197 F N 1.932 121.740 119.950 -0.237 0.000 2.508 197 F HA 0.647 5.173 4.527 -0.001 0.000 0.325 197 F C -0.634 174.970 175.800 -0.327 0.000 1.090 197 F CA -0.805 57.135 58.000 -0.100 0.000 0.945 197 F CB 1.192 40.197 39.000 0.009 0.000 1.156 197 F HN 0.455 nan 8.300 nan 0.000 0.463 198 Y N 1.821 122.256 120.300 0.225 0.000 2.492 198 Y HA 0.562 5.111 4.550 -0.001 0.000 0.346 198 Y C -0.806 175.099 175.900 0.009 0.000 0.997 198 Y CA -1.269 56.855 58.100 0.040 0.000 1.025 198 Y CB 1.495 39.852 38.460 -0.171 0.000 1.263 198 Y HN 0.317 nan 8.280 nan 0.000 0.454 199 L N 3.805 125.099 121.223 0.118 0.000 2.264 199 L HA 0.645 4.984 4.340 -0.001 0.000 0.289 199 L C 0.007 176.883 176.870 0.010 0.000 1.044 199 L CA -0.324 54.553 54.840 0.061 0.000 0.807 199 L CB 0.974 43.054 42.059 0.036 0.000 1.192 199 L HN 0.859 nan 8.230 nan 0.000 0.425 200 T N -0.494 114.075 114.554 0.025 0.000 2.901 200 T HA 0.729 5.078 4.350 -0.001 0.000 0.293 200 T C -0.552 174.176 174.700 0.046 0.000 1.084 200 T CA -0.908 61.203 62.100 0.019 0.000 1.008 200 T CB 2.182 71.017 68.868 -0.054 0.000 1.170 200 T HN 0.416 nan 8.240 nan 0.000 0.509 201 S N -0.006 115.716 115.700 0.037 0.000 2.570 201 S HA 0.289 4.759 4.470 -0.001 0.000 0.286 201 S C 0.588 175.201 174.600 0.022 0.000 1.143 201 S CA -0.690 57.475 58.200 -0.058 0.000 0.921 201 S CB 0.664 63.862 63.200 -0.003 0.000 1.108 201 S HN 1.074 nan 8.310 nan 0.000 0.456 202 I N 1.700 122.252 120.570 -0.030 0.000 3.176 202 I HA 0.135 4.304 4.170 -0.001 0.000 0.275 202 I C 0.802 176.779 176.117 -0.233 0.000 1.298 202 I CA 0.810 62.000 61.300 -0.184 0.000 1.445 202 I CB -0.390 37.445 38.000 -0.275 0.000 1.075 202 I HN 0.664 nan 8.210 nan 0.000 0.482 203 Y N 2.318 122.647 120.300 0.047 0.000 2.490 203 Y HA 0.099 4.649 4.550 -0.001 0.000 0.281 203 Y C 0.518 176.479 175.900 0.102 0.000 1.174 203 Y CA -0.350 57.791 58.100 0.068 0.000 1.295 203 Y CB -0.062 38.417 38.460 0.031 0.000 1.062 203 Y HN 0.545 nan 8.280 nan 0.000 0.522 204 D N -4.006 116.532 120.400 0.229 0.000 2.958 204 D HA 0.053 4.692 4.640 -0.001 0.000 0.306 204 D C 0.254 176.762 176.300 0.347 0.000 1.226 204 D CA -0.625 53.520 54.000 0.243 0.000 1.032 204 D CB 0.062 40.969 40.800 0.178 0.000 1.400 204 D HN -0.058 nan 8.370 nan 0.000 0.587 205 H N -0.892 118.308 119.070 0.217 0.000 2.539 205 H HA 0.108 4.663 4.556 -0.001 0.000 0.269 205 H C 1.306 176.775 175.328 0.235 0.000 0.980 205 H CA 0.810 57.057 56.048 0.331 0.000 1.152 205 H CB 0.593 30.438 29.762 0.138 0.000 1.407 205 H HN 0.418 nan 8.280 nan 0.000 0.564 206 S N 0.414 116.204 115.700 0.150 0.000 2.400 206 S HA -0.154 4.315 4.470 -0.001 0.000 0.232 206 S C 2.057 176.592 174.600 -0.109 0.000 1.025 206 S CA 1.020 59.240 58.200 0.033 0.000 0.993 206 S CB -0.412 62.803 63.200 0.025 0.000 0.808 206 S HN 0.313 nan 8.310 nan 0.000 0.478 207 I N 1.006 121.470 120.570 -0.178 0.000 2.353 207 I HA 0.096 4.265 4.170 -0.001 0.000 0.248 207 I C 1.728 177.592 176.117 -0.422 0.000 1.119 207 I CA 0.659 61.747 61.300 -0.354 0.000 1.417 207 I CB -0.599 37.160 38.000 -0.403 0.000 1.078 207 I HN 0.253 nan 8.210 nan 0.000 0.421 208 F N 0.875 120.636 119.950 -0.314 0.000 2.163 208 F HA -0.088 4.438 4.527 -0.001 0.000 0.297 208 F C 2.442 178.081 175.800 -0.268 0.000 1.094 208 F CA 1.359 59.107 58.000 -0.420 0.000 1.290 208 F CB -0.718 37.732 39.000 -0.918 0.000 1.017 208 F HN 0.069 nan 8.300 nan 0.000 0.483 209 E N 0.499 120.680 120.200 -0.032 0.000 2.077 209 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 209 E C 2.439 179.027 176.600 -0.021 0.000 0.989 209 E CA 1.110 57.531 56.400 0.035 0.000 0.800 209 E CB -0.385 29.365 29.700 0.083 0.000 0.746 209 E HN 0.395 nan 8.360 nan 0.000 0.452 210 A N 0.937 123.662 122.820 -0.158 0.000 1.873 210 A HA -0.162 4.158 4.320 -0.001 0.000 0.215 210 A C 1.969 179.364 177.584 -0.316 0.000 1.186 210 A CA 1.004 52.803 52.037 -0.396 0.000 0.616 210 A CB -0.830 17.602 19.000 -0.947 0.000 0.823 210 A HN 0.247 nan 8.150 nan 0.000 0.442 211 F N 0.312 120.112 119.950 -0.249 0.000 2.216 211 F HA -0.146 4.381 4.527 -0.001 0.000 0.300 211 F C 2.873 178.603 175.800 -0.118 0.000 1.085 211 F CA 1.508 59.445 58.000 -0.105 0.000 1.326 211 F CB 0.068 38.949 39.000 -0.198 0.000 1.027 211 F HN 0.287 nan 8.300 nan 0.000 0.497 212 S N -0.061 115.696 115.700 0.095 0.000 2.368 212 S HA -0.189 4.280 4.470 -0.001 0.000 0.224 212 S C 2.063 176.697 174.600 0.057 0.000 1.029 212 S CA 1.324 59.566 58.200 0.070 0.000 0.988 212 S CB -0.207 63.031 63.200 0.063 0.000 0.838 212 S HN 0.355 nan 8.310 nan 0.000 0.462 213 K N 0.343 120.773 120.400 0.049 0.000 2.097 213 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 213 K C 2.018 178.659 176.600 0.068 0.000 1.049 213 K CA 1.350 57.695 56.287 0.097 0.000 0.933 213 K CB -0.297 32.334 32.500 0.217 0.000 0.717 213 K HN 0.250 nan 8.250 nan 0.000 0.442 214 V N 0.838 120.730 119.914 -0.037 0.000 2.270 214 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 214 V C 2.241 178.319 176.094 -0.027 0.000 1.043 214 V CA 1.451 63.699 62.300 -0.087 0.000 1.014 214 V CB -0.243 31.385 31.823 -0.324 0.000 0.645 214 V HN 0.070 nan 8.190 nan 0.000 0.447 215 V N -0.235 119.671 119.914 -0.014 0.000 2.343 215 V HA -0.324 3.795 4.120 -0.001 0.000 0.247 215 V C 2.453 178.620 176.094 0.122 0.000 1.051 215 V CA 2.064 64.370 62.300 0.010 0.000 1.036 215 V CB -0.767 30.999 31.823 -0.095 0.000 0.654 215 V HN 0.617 nan 8.190 nan 0.000 0.451 216 Q N -0.281 119.578 119.800 0.098 0.000 2.226 216 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 216 Q C 2.111 178.173 176.000 0.103 0.000 0.975 216 Q CA 1.211 57.080 55.803 0.109 0.000 0.866 216 Q CB -0.201 28.591 28.738 0.090 0.000 0.915 216 Q HN 0.606 nan 8.270 nan 0.000 0.440 217 K N 0.178 120.633 120.400 0.092 0.000 2.432 217 K HA 0.003 4.323 4.320 -0.001 0.000 0.196 217 K C 1.454 178.102 176.600 0.080 0.000 1.038 217 K CA 0.540 56.873 56.287 0.078 0.000 0.986 217 K CB 0.287 32.829 32.500 0.070 0.000 0.782 217 K HN 0.176 nan 8.250 nan 0.000 0.485 218 L N 0.346 121.642 121.223 0.121 0.000 2.590 218 L HA 0.220 4.559 4.340 -0.001 0.000 0.227 218 L C 0.909 177.865 176.870 0.143 0.000 1.099 218 L CA -0.092 54.835 54.840 0.144 0.000 0.872 218 L CB 0.137 42.341 42.059 0.241 0.000 1.088 218 L HN 0.060 nan 8.230 nan 0.000 0.479 219 I N 0.000 120.660 120.570 0.150 0.000 2.984 219 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 219 I CA 0.000 61.369 61.300 0.115 0.000 1.566 219 I CB 0.000 38.087 38.000 0.145 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494