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 1bs9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ScPAIHVFGA RETTASPGYG SSSTVVNGVL SAYPGSTAEA INYPAcGGQS DATA SEQUENCE ScGGASYSSS VAQGIAAVAS AVNSFNSQcP STKIVLVGYS QGGEIMDVAL DATA SEQUENCE cGGGDPNQGY TNTAVQLSSS AVNMVKAAIF MGDPMFRAGL SYEVGTcAAG DATA SEQUENCE GFDQRPAGFS cPSAAKIKSY cDASDPYccN GSNAATHQGY GSEYGSQALA DATA SEQUENCE FVKSKLG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 c N 5.623 124.213 118.600 -0.016 0.000 2.662 2 c HA 0.551 5.164 4.570 0.072 0.000 0.420 2 c C -1.350 172.762 174.090 0.038 0.000 1.314 2 c CA -0.521 55.804 56.329 -0.007 0.000 1.963 2 c CB -0.203 42.270 42.510 -0.061 0.000 2.686 2 c HN 0.748 nan 8.230 nan 0.000 0.609 3 P HA 0.253 nan 4.420 nan 0.000 0.276 3 P C 0.071 177.421 177.300 0.084 0.000 1.261 3 P CA -0.181 62.971 63.100 0.087 0.000 0.800 3 P CB 0.769 32.539 31.700 0.117 0.000 1.066 4 A N 0.942 123.797 122.820 0.058 0.000 1.968 4 A HA 0.095 4.458 4.320 0.072 0.000 0.217 4 A C 1.183 178.785 177.584 0.030 0.000 1.169 4 A CA 1.052 53.111 52.037 0.037 0.000 0.638 4 A CB -0.632 18.378 19.000 0.017 0.000 0.812 4 A HN 0.536 nan 8.150 nan 0.000 0.446 5 I N -1.579 119.007 120.570 0.027 0.000 2.582 5 I HA 0.390 4.604 4.170 0.072 0.000 0.292 5 I C -0.852 175.302 176.117 0.061 0.000 1.066 5 I CA -0.654 60.641 61.300 -0.008 0.000 1.053 5 I CB 2.189 40.090 38.000 -0.166 0.000 1.241 5 I HN 0.262 nan 8.210 nan 0.000 0.421 6 H N 4.556 123.564 119.070 -0.102 0.000 2.679 6 H HA 0.747 5.346 4.556 0.072 0.000 0.360 6 H C -1.656 173.490 175.328 -0.303 0.000 1.105 6 H CA -0.517 55.358 56.048 -0.288 0.000 1.196 6 H CB 1.915 31.311 29.762 -0.610 0.000 1.636 6 H HN 0.238 nan 8.280 nan 0.000 0.531 7 V N 5.305 124.774 119.914 -0.740 0.000 2.555 7 V HA 0.382 4.545 4.120 0.072 0.000 0.302 7 V C -0.786 174.898 176.094 -0.683 0.000 1.038 7 V CA -0.646 61.374 62.300 -0.468 0.000 0.887 7 V CB 1.200 32.872 31.823 -0.252 0.000 0.991 7 V HN 0.584 nan 8.190 nan 0.000 0.434 8 F N 1.949 121.787 119.950 -0.187 0.000 2.458 8 F HA 0.778 5.348 4.527 0.072 0.000 0.336 8 F C 0.757 176.589 175.800 0.054 0.000 1.114 8 F CA -0.477 57.478 58.000 -0.075 0.000 0.987 8 F CB 2.069 41.039 39.000 -0.050 0.000 1.130 8 F HN 0.586 nan 8.300 nan 0.000 0.458 9 G N 1.102 110.094 108.800 0.320 0.000 2.495 9 G HA2 0.715 4.718 3.960 0.072 0.000 0.318 9 G HA3 0.715 4.718 3.960 0.072 0.000 0.318 9 G C -1.762 173.288 174.900 0.251 0.000 1.257 9 G CA -0.961 44.345 45.100 0.344 0.000 0.962 9 G HN 0.862 nan 8.290 nan 0.000 0.483 10 A N 2.613 125.562 122.820 0.216 0.000 2.343 10 A HA 0.773 5.136 4.320 0.072 0.000 0.308 10 A C 0.389 178.121 177.584 0.247 0.000 1.092 10 A CA -0.842 51.303 52.037 0.180 0.000 0.751 10 A CB 1.009 20.023 19.000 0.023 0.000 1.203 10 A HN 1.002 nan 8.150 nan 0.000 0.452 11 R N 2.309 122.975 120.500 0.278 0.000 2.583 11 R HA 0.451 4.834 4.340 0.072 0.000 0.268 11 R C -0.195 176.266 176.300 0.268 0.000 1.101 11 R CA -0.491 55.745 56.100 0.227 0.000 1.180 11 R CB 0.606 30.980 30.300 0.124 0.000 1.128 11 R HN 0.726 nan 8.270 nan 0.000 0.568 12 E N 1.242 121.567 120.200 0.208 0.000 2.342 12 E HA 0.104 4.497 4.350 0.072 0.000 0.257 12 E C -0.691 175.988 176.600 0.132 0.000 1.150 12 E CA -0.611 55.925 56.400 0.227 0.000 0.926 12 E CB 0.387 30.236 29.700 0.249 0.000 1.074 12 E HN 0.568 nan 8.360 nan 0.000 0.449 13 T N 1.692 116.336 114.554 0.150 0.000 2.908 13 T HA 0.044 4.438 4.350 0.072 0.000 0.301 13 T C 0.770 175.492 174.700 0.037 0.000 1.019 13 T CA 1.334 63.488 62.100 0.089 0.000 1.152 13 T CB -0.204 68.759 68.868 0.157 0.000 0.966 13 T HN 0.779 nan 8.240 nan 0.000 0.540 14 T N -0.832 113.716 114.554 -0.009 0.000 6.974 14 T HA -0.251 4.142 4.350 0.072 0.000 0.287 14 T C 0.497 175.182 174.700 -0.025 0.000 2.146 14 T CA 0.673 62.761 62.100 -0.020 0.000 3.451 14 T CB -2.167 66.699 68.868 -0.003 0.000 1.630 14 T HN 1.357 nan 8.240 nan 0.000 1.173 15 A N 1.480 124.288 122.820 -0.020 0.000 2.483 15 A HA 0.589 4.953 4.320 0.072 0.000 0.238 15 A C 0.841 178.403 177.584 -0.037 0.000 1.070 15 A CA 0.457 52.481 52.037 -0.021 0.000 0.770 15 A CB 0.268 19.264 19.000 -0.007 0.000 1.008 15 A HN 0.949 nan 8.150 nan 0.000 0.497 16 S N 2.464 118.147 115.700 -0.029 0.000 2.573 16 S HA 0.297 4.810 4.470 0.072 0.000 0.277 16 S C -2.237 172.337 174.600 -0.043 0.000 1.346 16 S CA -0.460 57.720 58.200 -0.034 0.000 1.034 16 S CB -0.104 63.083 63.200 -0.022 0.000 0.879 16 S HN 0.604 nan 8.310 nan 0.000 0.528 17 P HA 0.299 nan 4.420 nan 0.000 0.263 17 P C 0.612 177.866 177.300 -0.077 0.000 1.175 17 P CA 0.933 63.992 63.100 -0.068 0.000 0.761 17 P CB 0.095 31.759 31.700 -0.059 0.000 0.794 18 G N 1.930 110.653 108.800 -0.128 0.000 2.236 18 G HA2 -0.151 3.852 3.960 0.072 0.000 0.231 18 G HA3 -0.151 3.852 3.960 0.072 0.000 0.231 18 G C -0.388 174.354 174.900 -0.264 0.000 1.334 18 G CA -0.557 44.399 45.100 -0.239 0.000 1.137 18 G HN 0.320 nan 8.290 nan 0.000 0.482 19 Y N 1.813 122.129 120.300 0.027 0.000 2.503 19 Y HA 0.387 4.979 4.550 0.071 0.000 0.278 19 Y C 2.385 178.304 175.900 0.032 0.000 1.111 19 Y CA 1.693 59.816 58.100 0.038 0.000 1.270 19 Y CB -0.240 38.232 38.460 0.020 0.000 1.063 19 Y HN 1.719 nan 8.280 nan 0.000 0.548 20 G N 0.295 109.171 108.800 0.126 0.000 2.582 20 G HA2 -0.365 3.638 3.960 0.072 0.000 0.288 20 G HA3 -0.365 3.638 3.960 0.072 0.000 0.288 20 G C 1.212 176.110 174.900 -0.004 0.000 1.247 20 G CA 0.543 45.667 45.100 0.041 0.000 0.972 20 G HN 0.256 nan 8.290 nan 0.000 0.557 21 S N 0.810 116.419 115.700 -0.152 0.000 2.607 21 S HA 0.097 4.610 4.470 0.072 0.000 0.224 21 S C 2.448 176.971 174.600 -0.127 0.000 0.969 21 S CA 1.478 59.471 58.200 -0.346 0.000 0.927 21 S CB -0.165 62.410 63.200 -1.042 0.000 0.772 21 S HN 1.554 nan 8.310 nan 0.000 0.533 22 S N 1.909 117.666 115.700 0.095 0.000 2.515 22 S HA -0.090 4.424 4.470 0.072 0.000 0.231 22 S C 1.925 176.584 174.600 0.099 0.000 0.987 22 S CA 0.918 59.239 58.200 0.201 0.000 0.936 22 S CB -0.548 62.815 63.200 0.271 0.000 0.766 22 S HN 0.584 nan 8.310 nan 0.000 0.528 23 S N 1.606 117.338 115.700 0.052 0.000 2.400 23 S HA -0.167 4.346 4.470 0.072 0.000 0.232 23 S C 1.817 176.380 174.600 -0.060 0.000 1.025 23 S CA 1.639 59.806 58.200 -0.055 0.000 0.993 23 S CB -1.665 61.527 63.200 -0.014 0.000 0.808 23 S HN 0.565 nan 8.310 nan 0.000 0.478 24 T N 2.332 116.879 114.554 -0.012 0.000 2.652 24 T HA -0.107 4.286 4.350 0.072 0.000 0.267 24 T C 2.023 176.725 174.700 0.002 0.000 1.039 24 T CA 1.879 63.976 62.100 -0.004 0.000 1.153 24 T CB -0.813 68.068 68.868 0.022 0.000 0.863 24 T HN 0.575 nan 8.240 nan 0.000 0.428 25 V N 0.567 120.502 119.914 0.034 0.000 2.649 25 V HA -0.004 4.159 4.120 0.072 0.000 0.248 25 V C 2.313 178.408 176.094 0.002 0.000 1.054 25 V CA 0.970 63.295 62.300 0.042 0.000 1.073 25 V CB -0.757 31.117 31.823 0.086 0.000 0.699 25 V HN 0.328 nan 8.190 nan 0.000 0.463 26 V N 1.975 121.860 119.914 -0.048 0.000 2.287 26 V HA -0.238 3.925 4.120 0.072 0.000 0.248 26 V C 2.646 178.649 176.094 -0.152 0.000 1.053 26 V CA 2.723 64.938 62.300 -0.142 0.000 1.027 26 V CB -1.166 30.454 31.823 -0.337 0.000 0.646 26 V HN 0.620 nan 8.190 nan 0.000 0.447 27 N N 0.639 119.247 118.700 -0.154 0.000 2.309 27 N HA -0.089 4.694 4.740 0.072 0.000 0.182 27 N C 1.855 177.332 175.510 -0.055 0.000 1.018 27 N CA 1.429 54.409 53.050 -0.116 0.000 0.876 27 N CB -0.522 37.903 38.487 -0.104 0.000 0.972 27 N HN 0.544 nan 8.380 nan 0.000 0.434 28 G N 0.700 109.482 108.800 -0.030 0.000 2.402 28 G HA2 -0.156 3.847 3.960 0.072 0.000 0.216 28 G HA3 -0.156 3.847 3.960 0.072 0.000 0.216 28 G C 1.706 176.620 174.900 0.023 0.000 1.162 28 G CA 0.644 45.742 45.100 -0.002 0.000 0.777 28 G HN 0.179 nan 8.290 nan 0.000 0.539 29 V N 1.024 120.965 119.914 0.044 0.000 2.307 29 V HA -0.104 4.059 4.120 0.072 0.000 0.245 29 V C 2.909 179.077 176.094 0.124 0.000 1.045 29 V CA 1.351 63.724 62.300 0.122 0.000 1.024 29 V CB -0.485 31.387 31.823 0.082 0.000 0.651 29 V HN 0.329 nan 8.190 nan 0.000 0.449 30 L N -0.151 121.088 121.223 0.027 0.000 2.079 30 L HA -0.168 4.215 4.340 0.072 0.000 0.210 30 L C 2.499 179.385 176.870 0.027 0.000 1.081 30 L CA 1.651 56.504 54.840 0.021 0.000 0.752 30 L CB -0.556 41.479 42.059 -0.041 0.000 0.896 30 L HN 0.297 nan 8.230 nan 0.000 0.433 31 S N -0.623 115.076 115.700 -0.001 0.000 2.489 31 S HA 0.035 4.548 4.470 0.072 0.000 0.228 31 S C 2.003 176.569 174.600 -0.056 0.000 0.995 31 S CA 0.791 58.978 58.200 -0.022 0.000 0.934 31 S CB 0.084 63.265 63.200 -0.031 0.000 0.771 31 S HN 0.464 nan 8.310 nan 0.000 0.522 32 A N -0.109 122.665 122.820 -0.077 0.000 2.072 32 A HA 0.179 4.542 4.320 0.072 0.000 0.216 32 A C 0.136 177.416 177.584 -0.508 0.000 1.156 32 A CA 0.635 52.502 52.037 -0.283 0.000 0.701 32 A CB -0.130 18.682 19.000 -0.313 0.000 0.816 32 A HN 0.494 nan 8.150 nan 0.000 0.458 33 Y N -0.248 120.045 120.300 -0.013 0.000 2.705 33 Y HA 0.355 4.947 4.550 0.071 0.000 0.355 33 Y C -2.744 173.152 175.900 -0.007 0.000 1.039 33 Y CA -3.097 54.999 58.100 -0.008 0.000 1.233 33 Y CB 0.498 38.954 38.460 -0.007 0.000 1.103 33 Y HN 0.074 nan 8.280 nan 0.000 0.624 34 P HA 0.112 nan 4.420 nan 0.000 0.264 34 P C 1.033 178.376 177.300 0.072 0.000 1.183 34 P CA 1.633 64.766 63.100 0.055 0.000 0.763 34 P CB 0.859 32.574 31.700 0.025 0.000 0.807 35 G N 1.576 110.410 108.800 0.057 0.000 2.234 35 G HA2 -0.248 3.756 3.960 0.072 0.000 0.235 35 G HA3 -0.248 3.756 3.960 0.072 0.000 0.235 35 G C 0.419 175.356 174.900 0.062 0.000 0.997 35 G CA 0.225 45.358 45.100 0.055 0.000 0.623 35 G HN 0.808 nan 8.290 nan 0.000 0.514 36 S N 0.480 116.224 115.700 0.072 0.000 2.584 36 S HA 0.632 5.145 4.470 0.072 0.000 0.270 36 S C 0.309 174.934 174.600 0.041 0.000 1.346 36 S CA 1.016 59.250 58.200 0.057 0.000 1.018 36 S CB 1.636 64.867 63.200 0.052 0.000 0.899 36 S HN 1.797 nan 8.310 nan 0.000 0.542 37 T N -2.176 112.408 114.554 0.050 0.000 2.901 37 T HA 0.845 5.238 4.350 0.072 0.000 0.293 37 T C -0.612 174.004 174.700 -0.140 0.000 1.084 37 T CA -0.617 61.510 62.100 0.044 0.000 1.008 37 T CB 1.464 70.422 68.868 0.150 0.000 1.170 37 T HN 1.424 nan 8.240 nan 0.000 0.509 38 A N 1.092 123.800 122.820 -0.186 0.000 2.539 38 A HA 0.856 5.219 4.320 0.072 0.000 0.296 38 A C -0.868 176.602 177.584 -0.191 0.000 1.073 38 A CA -0.984 50.831 52.037 -0.368 0.000 0.700 38 A CB 1.557 20.432 19.000 -0.208 0.000 1.296 38 A HN 1.153 nan 8.150 nan 0.000 0.405 39 E N 0.649 120.675 120.200 -0.291 0.000 2.340 39 E HA 0.723 5.116 4.350 0.072 0.000 0.273 39 E C -0.573 176.007 176.600 -0.032 0.000 0.891 39 E CA -0.927 55.419 56.400 -0.089 0.000 0.757 39 E CB 2.106 31.753 29.700 -0.088 0.000 1.231 39 E HN 0.994 nan 8.360 nan 0.000 0.439 40 A N 3.265 125.943 122.820 -0.238 0.000 2.310 40 A HA 0.442 4.805 4.320 0.072 0.000 0.299 40 A C 0.082 177.641 177.584 -0.042 0.000 1.147 40 A CA -0.804 51.033 52.037 -0.334 0.000 0.818 40 A CB 0.373 18.955 19.000 -0.696 0.000 1.096 40 A HN 0.574 nan 8.150 nan 0.000 0.495 41 I N 2.020 122.625 120.570 0.060 0.000 2.533 41 I HA -0.016 4.198 4.170 0.072 0.000 0.284 41 I C 0.126 176.331 176.117 0.146 0.000 1.109 41 I CA 0.320 61.687 61.300 0.112 0.000 1.412 41 I CB -0.282 37.758 38.000 0.066 0.000 1.396 41 I HN 0.638 nan 8.210 nan 0.000 0.543 42 N N 7.634 126.409 118.700 0.126 0.000 2.437 42 N HA 0.386 5.170 4.740 0.072 0.000 0.243 42 N C -0.882 174.747 175.510 0.198 0.000 1.041 42 N CA -0.336 52.784 53.050 0.117 0.000 0.940 42 N CB 0.594 39.120 38.487 0.065 0.000 1.133 42 N HN 0.493 nan 8.380 nan 0.000 0.506 43 Y N 0.996 121.279 120.300 -0.027 0.000 2.689 43 Y HA 0.505 5.096 4.550 0.069 0.000 0.333 43 Y C -2.639 173.241 175.900 -0.034 0.000 1.208 43 Y CA -2.300 55.780 58.100 -0.033 0.000 1.055 43 Y CB 0.391 38.824 38.460 -0.046 0.000 1.304 43 Y HN 0.133 nan 8.280 nan 0.000 0.455 44 P HA 0.026 nan 4.420 nan 0.000 0.217 44 P C 0.329 177.292 177.300 -0.561 0.000 1.150 44 P CA 2.870 65.770 63.100 -0.332 0.000 0.832 44 P CB -0.253 31.355 31.700 -0.155 0.000 0.787 45 A N -2.148 120.030 122.820 -1.069 0.000 2.466 45 A HA -0.211 4.152 4.320 0.072 0.000 0.295 45 A C 0.307 177.728 177.584 -0.272 0.000 1.465 45 A CA 0.792 52.371 52.037 -0.765 0.000 0.744 45 A CB -2.305 16.293 19.000 -0.670 0.000 1.098 45 A HN 0.432 nan 8.150 nan 0.000 0.402 46 c N -1.215 117.283 118.600 -0.169 0.000 3.080 46 c HA 0.835 5.448 4.570 0.072 0.000 0.307 46 c C 1.134 175.253 174.090 0.049 0.000 1.311 46 c CA 0.361 56.657 56.329 -0.054 0.000 1.533 46 c CB 1.978 44.449 42.510 -0.066 0.000 1.970 46 c HN 1.648 nan 8.230 nan 0.000 0.467 47 G N 0.481 109.334 108.800 0.088 0.000 4.552 47 G HA2 0.485 4.488 3.960 0.072 0.000 0.281 47 G HA3 0.485 4.488 3.960 0.072 0.000 0.281 47 G C 0.806 175.754 174.900 0.080 0.000 1.037 47 G CA 0.372 45.567 45.100 0.158 0.000 0.806 47 G HN 2.074 nan 8.290 nan 0.000 0.495 48 G N -0.332 108.498 108.800 0.050 0.000 2.194 48 G HA2 -0.245 3.758 3.960 0.072 0.000 0.236 48 G HA3 -0.245 3.758 3.960 0.072 0.000 0.236 48 G C 0.333 175.241 174.900 0.014 0.000 0.987 48 G CA 0.005 45.122 45.100 0.029 0.000 0.635 48 G HN 0.614 nan 8.290 nan 0.000 0.520 49 Q N 0.901 120.707 119.800 0.010 0.000 2.352 49 Q HA 0.543 4.926 4.340 0.072 0.000 0.260 49 Q C 1.648 177.645 176.000 -0.004 0.000 0.976 49 Q CA 0.499 56.303 55.803 0.002 0.000 0.881 49 Q CB 1.420 30.158 28.738 0.000 0.000 1.235 49 Q HN 0.537 nan 8.270 nan 0.000 0.419 50 S N 0.241 115.938 115.700 -0.004 0.000 2.423 50 S HA -0.200 4.313 4.470 0.072 0.000 0.231 50 S C 1.732 176.325 174.600 -0.012 0.000 1.014 50 S CA 1.043 59.238 58.200 -0.007 0.000 0.965 50 S CB -0.393 62.804 63.200 -0.005 0.000 0.785 50 S HN 0.666 nan 8.310 nan 0.000 0.495 51 S N 1.572 117.264 115.700 -0.013 0.000 2.400 51 S HA -0.137 4.376 4.470 0.072 0.000 0.232 51 S C 1.880 176.464 174.600 -0.027 0.000 1.025 51 S CA 0.900 59.089 58.200 -0.017 0.000 0.993 51 S CB -1.530 61.661 63.200 -0.015 0.000 0.808 51 S HN 0.943 nan 8.310 nan 0.000 0.478 52 c N -0.166 118.414 118.600 -0.032 0.000 2.778 52 c HA 0.866 5.479 4.570 0.072 0.000 0.294 52 c C 1.760 175.820 174.090 -0.050 0.000 1.331 52 c CA -0.681 55.617 56.329 -0.052 0.000 1.741 52 c CB -0.857 41.611 42.510 -0.070 0.000 2.106 52 c HN 0.903 nan 8.230 nan 0.000 0.603 53 G N 0.251 109.031 108.800 -0.032 0.000 2.176 53 G HA2 0.242 4.245 3.960 0.072 0.000 0.232 53 G HA3 0.242 4.245 3.960 0.072 0.000 0.232 53 G C 1.080 175.971 174.900 -0.016 0.000 0.986 53 G CA 0.505 45.590 45.100 -0.025 0.000 0.643 53 G HN 1.981 nan 8.290 nan 0.000 0.522 54 G N -0.677 108.115 108.800 -0.013 0.000 2.179 54 G HA2 0.165 4.168 3.960 0.072 0.000 0.260 54 G HA3 0.165 4.168 3.960 0.072 0.000 0.260 54 G C 0.971 175.873 174.900 0.002 0.000 0.977 54 G CA 1.245 46.343 45.100 -0.003 0.000 0.641 54 G HN 2.339 nan 8.290 nan 0.000 0.533 55 A N 0.673 123.491 122.820 -0.004 0.000 2.477 55 A HA 0.632 4.995 4.320 0.072 0.000 0.246 55 A C 1.185 178.782 177.584 0.022 0.000 1.078 55 A CA 1.029 53.069 52.037 0.005 0.000 0.770 55 A CB 0.185 19.181 19.000 -0.007 0.000 1.011 55 A HN 2.048 nan 8.150 nan 0.000 0.494 56 S N 2.003 117.727 115.700 0.040 0.000 2.580 56 S HA 0.064 4.577 4.470 0.072 0.000 0.266 56 S C 0.828 175.491 174.600 0.105 0.000 1.354 56 S CA 0.453 58.697 58.200 0.074 0.000 1.008 56 S CB -0.012 63.233 63.200 0.074 0.000 0.898 56 S HN 0.752 nan 8.310 nan 0.000 0.555 57 Y N 1.634 121.951 120.300 0.028 0.000 2.207 57 Y HA -0.162 4.436 4.550 0.081 0.000 0.287 57 Y C 2.907 178.852 175.900 0.076 0.000 1.156 57 Y CA 2.211 60.344 58.100 0.055 0.000 1.182 57 Y CB -0.712 37.779 38.460 0.052 0.000 0.979 57 Y HN 0.843 nan 8.280 nan 0.000 0.521 58 S N -1.575 114.241 115.700 0.192 0.000 2.368 58 S HA -0.214 4.299 4.470 0.072 0.000 0.224 58 S C 2.368 177.003 174.600 0.059 0.000 1.029 58 S CA 1.570 59.847 58.200 0.128 0.000 0.988 58 S CB -0.875 62.406 63.200 0.136 0.000 0.838 58 S HN 0.547 nan 8.310 nan 0.000 0.462 59 S N 0.225 115.956 115.700 0.052 0.000 2.383 59 S HA -0.072 4.442 4.470 0.072 0.000 0.227 59 S C 2.123 176.734 174.600 0.019 0.000 1.026 59 S CA 1.775 59.999 58.200 0.040 0.000 0.981 59 S CB -0.911 62.310 63.200 0.036 0.000 0.818 59 S HN 0.647 nan 8.310 nan 0.000 0.472 60 S N 0.185 115.875 115.700 -0.016 0.000 2.356 60 S HA -0.080 4.433 4.470 0.072 0.000 0.223 60 S C 1.849 176.454 174.600 0.009 0.000 1.032 60 S CA 1.610 59.798 58.200 -0.019 0.000 1.005 60 S CB -0.637 62.506 63.200 -0.096 0.000 0.867 60 S HN 0.405 nan 8.310 nan 0.000 0.449 61 V N 2.168 122.000 119.914 -0.137 0.000 2.287 61 V HA -0.167 3.996 4.120 0.072 0.000 0.248 61 V C 2.878 178.896 176.094 -0.127 0.000 1.053 61 V CA 1.909 64.105 62.300 -0.174 0.000 1.027 61 V CB -1.397 30.289 31.823 -0.230 0.000 0.646 61 V HN 0.627 nan 8.190 nan 0.000 0.447 62 A N -0.940 121.862 122.820 -0.030 0.000 1.877 62 A HA -0.298 4.065 4.320 0.072 0.000 0.216 62 A C 2.167 179.764 177.584 0.022 0.000 1.186 62 A CA 2.025 54.090 52.037 0.046 0.000 0.620 62 A CB -0.539 18.569 19.000 0.181 0.000 0.822 62 A HN 0.634 nan 8.150 nan 0.000 0.443 63 Q N -0.887 118.938 119.800 0.041 0.000 2.124 63 Q HA -0.127 4.256 4.340 0.072 0.000 0.202 63 Q C 2.184 178.201 176.000 0.028 0.000 0.977 63 Q CA 1.214 57.050 55.803 0.054 0.000 0.850 63 Q CB -0.418 28.365 28.738 0.076 0.000 0.901 63 Q HN 0.703 nan 8.270 nan 0.000 0.429 64 G N 0.875 109.673 108.800 -0.003 0.000 2.402 64 G HA2 -0.200 3.803 3.960 0.072 0.000 0.216 64 G HA3 -0.200 3.803 3.960 0.072 0.000 0.216 64 G C 1.407 176.132 174.900 -0.292 0.000 1.162 64 G CA 0.455 45.419 45.100 -0.228 0.000 0.777 64 G HN 0.210 nan 8.290 nan 0.000 0.539 65 I N 1.452 121.852 120.570 -0.284 0.000 2.163 65 I HA -0.199 4.015 4.170 0.072 0.000 0.243 65 I C 3.279 179.289 176.117 -0.178 0.000 1.085 65 I CA 1.100 62.212 61.300 -0.312 0.000 1.347 65 I CB -0.190 37.478 38.000 -0.554 0.000 1.044 65 I HN 0.237 nan 8.210 nan 0.000 0.408 66 A N 0.606 123.373 122.820 -0.089 0.000 1.933 66 A HA -0.129 4.234 4.320 0.072 0.000 0.218 66 A C 2.530 180.094 177.584 -0.033 0.000 1.175 66 A CA 1.766 53.793 52.037 -0.018 0.000 0.628 66 A CB -0.797 18.224 19.000 0.035 0.000 0.814 66 A HN 0.435 nan 8.150 nan 0.000 0.444 67 A N -0.572 122.221 122.820 -0.045 0.000 1.898 67 A HA 0.027 4.390 4.320 0.072 0.000 0.216 67 A C 2.228 179.771 177.584 -0.070 0.000 1.181 67 A CA 1.716 53.736 52.037 -0.028 0.000 0.620 67 A CB -0.867 18.135 19.000 0.003 0.000 0.819 67 A HN 0.355 nan 8.150 nan 0.000 0.442 68 V N -0.127 119.703 119.914 -0.140 0.000 2.261 68 V HA -0.250 3.913 4.120 0.072 0.000 0.246 68 V C 3.082 179.071 176.094 -0.174 0.000 1.047 68 V CA 2.011 64.198 62.300 -0.187 0.000 1.015 68 V CB -1.266 30.423 31.823 -0.224 0.000 0.642 68 V HN 0.614 nan 8.190 nan 0.000 0.446 69 A N -0.387 122.359 122.820 -0.123 0.000 1.877 69 A HA -0.222 4.141 4.320 0.072 0.000 0.216 69 A C 2.489 180.039 177.584 -0.055 0.000 1.186 69 A CA 2.376 54.362 52.037 -0.085 0.000 0.620 69 A CB -0.803 18.170 19.000 -0.045 0.000 0.822 69 A HN 0.511 nan 8.150 nan 0.000 0.443 70 S N -0.130 115.553 115.700 -0.029 0.000 2.359 70 S HA -0.070 4.443 4.470 0.072 0.000 0.224 70 S C 2.321 176.937 174.600 0.026 0.000 1.035 70 S CA 1.332 59.536 58.200 0.006 0.000 1.018 70 S CB -0.519 62.693 63.200 0.021 0.000 0.876 70 S HN 0.810 nan 8.310 nan 0.000 0.448 71 A N 1.004 123.832 122.820 0.014 0.000 1.873 71 A HA -0.019 4.344 4.320 0.072 0.000 0.215 71 A C 2.359 179.987 177.584 0.072 0.000 1.186 71 A CA 1.510 53.607 52.037 0.100 0.000 0.616 71 A CB -0.844 18.238 19.000 0.137 0.000 0.823 71 A HN 0.344 nan 8.150 nan 0.000 0.442 72 V N 0.871 120.642 119.914 -0.238 0.000 2.379 72 V HA -0.201 3.962 4.120 0.072 0.000 0.245 72 V C 2.235 178.348 176.094 0.032 0.000 1.044 72 V CA 1.996 64.120 62.300 -0.293 0.000 1.036 72 V CB -0.987 30.535 31.823 -0.503 0.000 0.664 72 V HN 0.519 nan 8.190 nan 0.000 0.453 73 N N 0.924 119.627 118.700 0.005 0.000 2.142 73 N HA -0.132 4.651 4.740 0.072 0.000 0.186 73 N C 2.173 177.722 175.510 0.065 0.000 1.023 73 N CA 1.830 54.900 53.050 0.033 0.000 0.852 73 N CB -0.487 38.006 38.487 0.011 0.000 0.998 73 N HN 0.642 nan 8.380 nan 0.000 0.424 74 S N 0.165 115.918 115.700 0.089 0.000 2.368 74 S HA -0.099 4.414 4.470 0.072 0.000 0.224 74 S C 2.001 176.664 174.600 0.105 0.000 1.029 74 S CA 0.466 58.718 58.200 0.087 0.000 0.988 74 S CB -0.861 62.397 63.200 0.098 0.000 0.838 74 S HN 0.312 nan 8.310 nan 0.000 0.462 75 F N 3.913 123.927 119.950 0.107 0.000 2.102 75 F HA -0.091 4.480 4.527 0.072 0.000 0.298 75 F C 2.433 178.279 175.800 0.077 0.000 1.105 75 F CA 1.792 59.864 58.000 0.121 0.000 1.239 75 F CB -0.634 38.562 39.000 0.327 0.000 0.991 75 F HN 0.318 nan 8.300 nan 0.000 0.474 76 N N 0.163 118.922 118.700 0.099 0.000 2.166 76 N HA -0.210 4.573 4.740 0.072 0.000 0.186 76 N C 1.936 177.384 175.510 -0.102 0.000 1.019 76 N CA 1.711 54.758 53.050 -0.005 0.000 0.856 76 N CB -0.280 38.264 38.487 0.095 0.000 0.993 76 N HN 0.490 nan 8.380 nan 0.000 0.426 77 S N 0.108 115.764 115.700 -0.072 0.000 2.383 77 S HA -0.125 4.388 4.470 0.072 0.000 0.227 77 S C 1.936 176.458 174.600 -0.130 0.000 1.026 77 S CA 0.789 58.943 58.200 -0.076 0.000 0.981 77 S CB -0.394 62.783 63.200 -0.039 0.000 0.818 77 S HN 0.400 nan 8.310 nan 0.000 0.472 78 Q N -0.222 119.457 119.800 -0.201 0.000 2.119 78 Q HA 0.093 4.476 4.340 0.072 0.000 0.201 78 Q C 0.328 176.142 176.000 -0.310 0.000 0.972 78 Q CA 1.016 56.674 55.803 -0.243 0.000 0.847 78 Q CB -0.080 28.494 28.738 -0.273 0.000 0.903 78 Q HN 0.577 nan 8.270 nan 0.000 0.433 79 c N 1.057 119.379 118.600 -0.464 0.000 3.335 79 c HA 0.266 4.879 4.570 0.072 0.000 0.217 79 c C -1.751 172.189 174.090 -0.250 0.000 1.330 79 c CA -1.208 54.869 56.329 -0.420 0.000 1.470 79 c CB 0.543 42.597 42.510 -0.760 0.000 1.806 79 c HN 0.332 nan 8.230 nan 0.000 0.468 80 P HA -0.061 nan 4.420 nan 0.000 0.226 80 P C 1.127 178.408 177.300 -0.032 0.000 1.153 80 P CA 1.324 64.381 63.100 -0.072 0.000 0.777 80 P CB 0.107 31.773 31.700 -0.057 0.000 0.794 81 S N -3.188 112.493 115.700 -0.032 0.000 2.554 81 S HA 0.144 4.658 4.470 0.072 0.000 0.226 81 S C 0.654 175.266 174.600 0.021 0.000 0.980 81 S CA -0.327 57.870 58.200 -0.005 0.000 0.939 81 S CB -0.952 62.241 63.200 -0.011 0.000 0.832 81 S HN -0.091 nan 8.310 nan 0.000 0.486 82 T N 3.613 118.195 114.554 0.048 0.000 2.832 82 T HA 0.275 4.668 4.350 0.072 0.000 0.296 82 T C -0.109 174.682 174.700 0.151 0.000 0.968 82 T CA -0.305 61.869 62.100 0.125 0.000 1.107 82 T CB 0.776 69.796 68.868 0.254 0.000 0.916 82 T HN 0.298 nan 8.240 nan 0.000 0.517 83 K N 3.080 123.536 120.400 0.093 0.000 2.298 83 K HA 0.388 4.751 4.320 0.072 0.000 0.280 83 K C -0.275 176.388 176.600 0.105 0.000 1.032 83 K CA -0.137 56.188 56.287 0.062 0.000 0.958 83 K CB 0.714 33.201 32.500 -0.020 0.000 0.978 83 K HN 0.506 nan 8.250 nan 0.000 0.472 84 I N 2.442 123.085 120.570 0.122 0.000 2.441 84 I HA 0.272 4.485 4.170 0.072 0.000 0.295 84 I C -0.564 175.614 176.117 0.101 0.000 0.994 84 I CA -1.180 60.224 61.300 0.173 0.000 1.144 84 I CB 1.968 40.137 38.000 0.281 0.000 1.314 84 I HN 0.186 nan 8.210 nan 0.000 0.445 85 V N 6.684 126.656 119.914 0.097 0.000 2.540 85 V HA 0.479 4.642 4.120 0.072 0.000 0.302 85 V C -0.196 175.989 176.094 0.152 0.000 1.035 85 V CA -0.615 61.732 62.300 0.079 0.000 0.873 85 V CB 1.964 33.799 31.823 0.021 0.000 0.992 85 V HN 0.454 nan 8.190 nan 0.000 0.428 86 L N 4.811 126.122 121.223 0.147 0.000 2.317 86 L HA 0.781 5.164 4.340 0.072 0.000 0.281 86 L C -0.885 176.099 176.870 0.190 0.000 1.024 86 L CA -0.818 54.136 54.840 0.189 0.000 0.810 86 L CB 1.990 44.156 42.059 0.178 0.000 1.240 86 L HN 0.355 nan 8.230 nan 0.000 0.427 87 V N 1.408 121.452 119.914 0.218 0.000 2.569 87 V HA 0.786 4.949 4.120 0.072 0.000 0.301 87 V C 0.062 176.315 176.094 0.265 0.000 1.044 87 V CA -0.472 61.968 62.300 0.233 0.000 0.874 87 V CB 1.765 33.699 31.823 0.185 0.000 1.002 87 V HN 0.899 nan 8.190 nan 0.000 0.424 88 G N 2.487 111.475 108.800 0.314 0.000 2.662 88 G HA2 0.589 4.592 3.960 0.072 0.000 0.302 88 G HA3 0.589 4.592 3.960 0.072 0.000 0.302 88 G C -2.247 172.801 174.900 0.247 0.000 1.389 88 G CA -0.552 44.690 45.100 0.237 0.000 0.998 88 G HN 0.483 nan 8.290 nan 0.000 0.502 89 Y N 2.608 122.991 120.300 0.139 0.000 2.328 89 Y HA 0.516 5.111 4.550 0.076 0.000 0.337 89 Y C 1.062 177.035 175.900 0.122 0.000 0.966 89 Y CA 0.824 59.002 58.100 0.130 0.000 1.136 89 Y CB 1.711 40.242 38.460 0.119 0.000 1.170 89 Y HN 1.044 nan 8.280 nan 0.000 0.470 90 S N 2.295 118.019 115.700 0.040 0.000 4.139 90 S HA -0.446 4.067 4.470 0.072 0.000 0.603 90 S C 1.761 176.469 174.600 0.180 0.000 1.897 90 S CA 2.008 60.323 58.200 0.193 0.000 4.241 90 S CB -1.417 62.038 63.200 0.426 0.000 0.221 90 S HN 0.960 nan 8.310 nan 0.000 0.488 91 Q N 0.953 120.909 119.800 0.259 0.000 2.152 91 Q HA -0.103 4.281 4.340 0.072 0.000 0.206 91 Q C 2.142 178.191 176.000 0.081 0.000 0.985 91 Q CA 2.116 58.043 55.803 0.207 0.000 0.863 91 Q CB -1.061 27.832 28.738 0.259 0.000 0.904 91 Q HN 0.786 nan 8.270 nan 0.000 0.422 92 G N -0.437 108.450 108.800 0.144 0.000 2.432 92 G HA2 -0.207 3.796 3.960 0.072 0.000 0.219 92 G HA3 -0.207 3.796 3.960 0.072 0.000 0.219 92 G C 1.244 176.083 174.900 -0.102 0.000 1.135 92 G CA 0.664 45.778 45.100 0.023 0.000 0.767 92 G HN 0.522 nan 8.290 nan 0.000 0.550 93 G N 0.491 109.241 108.800 -0.084 0.000 2.402 93 G HA2 -0.164 3.839 3.960 0.072 0.000 0.216 93 G HA3 -0.164 3.839 3.960 0.072 0.000 0.216 93 G C 1.492 176.057 174.900 -0.558 0.000 1.162 93 G CA 1.138 46.051 45.100 -0.312 0.000 0.777 93 G HN 0.535 nan 8.290 nan 0.000 0.539 94 E N 0.643 120.657 120.200 -0.311 0.000 2.058 94 E HA -0.180 4.213 4.350 0.072 0.000 0.194 94 E C 2.530 178.921 176.600 -0.348 0.000 0.997 94 E CA 1.506 57.730 56.400 -0.294 0.000 0.801 94 E CB -0.319 29.301 29.700 -0.134 0.000 0.746 94 E HN 0.633 nan 8.360 nan 0.000 0.450 95 I N -1.929 118.434 120.570 -0.345 0.000 2.394 95 I HA -0.201 4.012 4.170 0.072 0.000 0.251 95 I C 2.352 178.250 176.117 -0.365 0.000 1.136 95 I CA 1.149 62.221 61.300 -0.380 0.000 1.425 95 I CB -0.366 37.345 38.000 -0.480 0.000 1.079 95 I HN 0.108 nan 8.210 nan 0.000 0.425 96 M N 1.043 120.410 119.600 -0.388 0.000 2.175 96 M HA -0.155 4.368 4.480 0.072 0.000 0.264 96 M C 2.015 178.118 176.300 -0.329 0.000 1.063 96 M CA 1.778 56.894 55.300 -0.307 0.000 1.119 96 M CB -0.592 31.899 32.600 -0.181 0.000 1.377 96 M HN 0.314 nan 8.290 nan 0.000 0.415 97 D N 0.453 120.473 120.400 -0.633 0.000 2.092 97 D HA -0.135 4.548 4.640 0.072 0.000 0.193 97 D C 1.853 178.061 176.300 -0.152 0.000 0.994 97 D CA 1.410 55.166 54.000 -0.407 0.000 0.828 97 D CB 0.032 40.514 40.800 -0.530 0.000 0.963 97 D HN 0.112 nan 8.370 nan 0.000 0.450 98 V N 1.176 120.965 119.914 -0.210 0.000 2.295 98 V HA -0.191 3.972 4.120 0.072 0.000 0.246 98 V C 2.705 178.734 176.094 -0.108 0.000 1.049 98 V CA 1.841 64.050 62.300 -0.152 0.000 1.024 98 V CB -0.986 30.684 31.823 -0.254 0.000 0.648 98 V HN 0.292 nan 8.190 nan 0.000 0.447 99 A N -0.291 122.438 122.820 -0.151 0.000 1.902 99 A HA -0.181 4.183 4.320 0.072 0.000 0.217 99 A C 2.156 179.716 177.584 -0.039 0.000 1.181 99 A CA 2.183 54.157 52.037 -0.104 0.000 0.623 99 A CB -0.466 18.450 19.000 -0.141 0.000 0.818 99 A HN 0.467 nan 8.150 nan 0.000 0.443 100 L N -1.436 119.780 121.223 -0.012 0.000 2.127 100 L HA 0.032 4.415 4.340 0.072 0.000 0.203 100 L C 2.020 178.912 176.870 0.037 0.000 1.080 100 L CA 2.008 56.863 54.840 0.024 0.000 0.768 100 L CB -0.266 41.839 42.059 0.077 0.000 0.924 100 L HN 0.376 nan 8.230 nan 0.000 0.444 101 c N 0.114 118.759 118.600 0.074 0.000 2.912 101 c HA 0.643 5.256 4.570 0.072 0.000 0.274 101 c C 1.478 175.684 174.090 0.193 0.000 1.248 101 c CA -0.073 56.336 56.329 0.134 0.000 1.694 101 c CB -1.422 41.243 42.510 0.260 0.000 2.024 101 c HN 0.858 nan 8.230 nan 0.000 0.605 102 G N 0.449 109.331 108.800 0.135 0.000 2.569 102 G HA2 0.217 4.220 3.960 0.072 0.000 0.259 102 G HA3 0.217 4.220 3.960 0.072 0.000 0.259 102 G C 0.796 175.828 174.900 0.220 0.000 1.263 102 G CA 0.202 45.392 45.100 0.150 0.000 0.928 102 G HN 1.596 nan 8.290 nan 0.000 0.572 103 G N -1.519 107.420 108.800 0.232 0.000 2.179 103 G HA2 0.426 4.429 3.960 0.072 0.000 0.260 103 G HA3 0.426 4.429 3.960 0.072 0.000 0.260 103 G C 1.706 176.684 174.900 0.130 0.000 0.977 103 G CA 0.727 45.977 45.100 0.249 0.000 0.641 103 G HN 3.267 nan 8.290 nan 0.000 0.533 104 G N -0.578 108.313 108.800 0.152 0.000 2.752 104 G HA2 0.190 4.193 3.960 0.072 0.000 0.234 104 G HA3 0.190 4.193 3.960 0.072 0.000 0.234 104 G C -0.509 174.458 174.900 0.111 0.000 1.367 104 G CA 0.669 45.894 45.100 0.208 0.000 0.879 104 G HN 1.443 nan 8.290 nan 0.000 0.563 105 D N 0.087 120.585 120.400 0.165 0.000 2.586 105 D HA 0.467 5.150 4.640 0.072 0.000 0.254 105 D C -1.354 175.012 176.300 0.110 0.000 1.248 105 D CA -1.273 52.776 54.000 0.082 0.000 0.843 105 D CB 1.023 41.850 40.800 0.046 0.000 1.332 105 D HN 0.036 nan 8.370 nan 0.000 0.523 106 P HA -0.051 nan 4.420 nan 0.000 0.218 106 P C 1.016 178.363 177.300 0.079 0.000 1.148 106 P CA 0.953 64.095 63.100 0.070 0.000 0.822 106 P CB 0.304 32.032 31.700 0.046 0.000 0.784 107 N N -0.903 117.850 118.700 0.088 0.000 2.364 107 N HA -0.125 4.658 4.740 0.072 0.000 0.183 107 N C 1.189 176.779 175.510 0.132 0.000 1.022 107 N CA 0.471 53.586 53.050 0.108 0.000 0.883 107 N CB -0.064 38.504 38.487 0.134 0.000 0.965 107 N HN 0.166 nan 8.380 nan 0.000 0.438 108 Q N -0.584 119.307 119.800 0.151 0.000 2.247 108 Q HA 0.166 4.549 4.340 0.072 0.000 0.204 108 Q C 0.867 176.954 176.000 0.144 0.000 0.872 108 Q CA 0.020 55.924 55.803 0.170 0.000 0.951 108 Q CB 0.958 29.813 28.738 0.195 0.000 1.099 108 Q HN 0.377 nan 8.270 nan 0.000 0.501 109 G N 1.233 110.105 108.800 0.119 0.000 2.143 109 G HA2 -0.343 3.660 3.960 0.072 0.000 0.248 109 G HA3 -0.343 3.660 3.960 0.072 0.000 0.248 109 G C -0.373 174.586 174.900 0.099 0.000 0.991 109 G CA 0.117 45.270 45.100 0.088 0.000 0.689 109 G HN 0.428 nan 8.290 nan 0.000 0.522 110 Y N 2.146 122.458 120.300 0.020 0.000 2.535 110 Y HA 0.444 5.036 4.550 0.070 0.000 0.349 110 Y C 1.856 177.761 175.900 0.008 0.000 0.992 110 Y CA 0.508 58.613 58.100 0.008 0.000 1.248 110 Y CB 0.864 39.323 38.460 -0.002 0.000 1.124 110 Y HN 0.257 nan 8.280 nan 0.000 0.520 111 T N 0.446 114.827 114.554 -0.289 0.000 3.051 111 T HA 0.020 4.413 4.350 0.072 0.000 0.255 111 T C 0.671 175.279 174.700 -0.154 0.000 1.085 111 T CA -0.074 61.936 62.100 -0.151 0.000 1.109 111 T CB -0.162 68.629 68.868 -0.129 0.000 0.921 111 T HN 0.439 nan 8.240 nan 0.000 0.488 112 N N 2.973 121.478 118.700 -0.326 0.000 2.475 112 N HA 0.075 4.858 4.740 0.072 0.000 0.267 112 N C 1.001 176.540 175.510 0.048 0.000 1.169 112 N CA 0.527 53.489 53.050 -0.146 0.000 0.947 112 N CB 1.475 39.834 38.487 -0.214 0.000 1.061 112 N HN 0.464 nan 8.380 nan 0.000 0.466 113 T N 0.133 114.722 114.554 0.058 0.000 3.086 113 T HA 0.375 4.769 4.350 0.072 0.000 0.250 113 T C 0.738 175.500 174.700 0.105 0.000 1.074 113 T CA -0.374 61.788 62.100 0.102 0.000 0.988 113 T CB 0.008 68.927 68.868 0.085 0.000 0.988 113 T HN 0.484 nan 8.240 nan 0.000 0.530 114 A N 1.516 124.389 122.820 0.087 0.000 2.407 114 A HA 0.585 4.948 4.320 0.072 0.000 0.248 114 A C 0.479 178.112 177.584 0.083 0.000 1.082 114 A CA -0.537 51.543 52.037 0.071 0.000 0.785 114 A CB 0.199 19.228 19.000 0.049 0.000 1.020 114 A HN 0.335 nan 8.150 nan 0.000 0.489 115 V N 2.814 122.763 119.914 0.059 0.000 2.617 115 V HA -0.043 4.120 4.120 0.072 0.000 0.304 115 V C 1.087 177.204 176.094 0.037 0.000 1.040 115 V CA 0.487 62.814 62.300 0.045 0.000 1.149 115 V CB 0.654 32.493 31.823 0.026 0.000 0.914 115 V HN 1.000 nan 8.190 nan 0.000 0.487 116 Q N 2.953 122.769 119.800 0.026 0.000 2.391 116 Q HA 0.273 4.657 4.340 0.072 0.000 0.211 116 Q C 0.383 176.382 176.000 -0.002 0.000 0.908 116 Q CA 0.278 56.093 55.803 0.021 0.000 0.920 116 Q CB 0.297 29.043 28.738 0.013 0.000 1.056 116 Q HN 0.631 nan 8.270 nan 0.000 0.523 117 L N 2.175 123.390 121.223 -0.014 0.000 2.439 117 L HA 0.116 4.499 4.340 0.072 0.000 0.269 117 L C 0.938 177.805 176.870 -0.005 0.000 1.179 117 L CA -0.349 54.479 54.840 -0.020 0.000 0.828 117 L CB 0.583 42.626 42.059 -0.027 0.000 1.106 117 L HN 0.063 nan 8.230 nan 0.000 0.467 118 S N 0.971 116.669 115.700 -0.003 0.000 2.589 118 S HA 0.063 4.576 4.470 0.072 0.000 0.265 118 S C 1.122 175.723 174.600 0.002 0.000 1.342 118 S CA -0.459 57.742 58.200 0.002 0.000 1.005 118 S CB 1.351 64.554 63.200 0.004 0.000 0.909 118 S HN 0.607 nan 8.310 nan 0.000 0.555 119 S N 1.604 117.305 115.700 0.002 0.000 2.370 119 S HA -0.111 4.402 4.470 0.072 0.000 0.226 119 S C 2.207 176.808 174.600 0.002 0.000 1.033 119 S CA 1.604 59.804 58.200 0.001 0.000 1.011 119 S CB -0.758 62.441 63.200 -0.001 0.000 0.852 119 S HN 0.765 nan 8.310 nan 0.000 0.457 120 S N 1.517 117.219 115.700 0.004 0.000 2.370 120 S HA -0.076 4.437 4.470 0.072 0.000 0.226 120 S C 2.230 176.840 174.600 0.017 0.000 1.033 120 S CA 1.051 59.255 58.200 0.006 0.000 1.011 120 S CB -0.485 62.717 63.200 0.003 0.000 0.852 120 S HN 0.621 nan 8.310 nan 0.000 0.457 121 A N 1.039 123.871 122.820 0.020 0.000 1.898 121 A HA -0.004 4.360 4.320 0.072 0.000 0.216 121 A C 2.330 179.930 177.584 0.027 0.000 1.181 121 A CA 1.295 53.353 52.037 0.034 0.000 0.620 121 A CB -0.880 18.135 19.000 0.024 0.000 0.819 121 A HN 0.330 nan 8.150 nan 0.000 0.442 122 V N 1.331 121.252 119.914 0.011 0.000 2.392 122 V HA -0.308 3.855 4.120 0.072 0.000 0.249 122 V C 2.439 178.537 176.094 0.007 0.000 1.059 122 V CA 2.208 64.511 62.300 0.004 0.000 1.051 122 V CB -1.051 30.770 31.823 -0.003 0.000 0.658 122 V HN 0.791 nan 8.190 nan 0.000 0.455 123 N N -0.375 118.329 118.700 0.008 0.000 2.223 123 N HA -0.178 4.605 4.740 0.072 0.000 0.185 123 N C 1.652 177.170 175.510 0.012 0.000 1.016 123 N CA 1.261 54.314 53.050 0.005 0.000 0.863 123 N CB -0.004 38.485 38.487 0.003 0.000 0.983 123 N HN 0.298 nan 8.380 nan 0.000 0.429 124 M N 0.921 120.538 119.600 0.030 0.000 2.556 124 M HA 0.147 4.670 4.480 0.072 0.000 0.245 124 M C 0.090 176.426 176.300 0.059 0.000 1.128 124 M CA 0.060 55.388 55.300 0.047 0.000 1.069 124 M CB -0.156 32.488 32.600 0.074 0.000 1.469 124 M HN -0.169 nan 8.290 nan 0.000 0.494 125 V N 2.702 122.645 119.914 0.049 0.000 2.446 125 V HA 0.002 4.166 4.120 0.072 0.000 0.276 125 V C 1.313 177.415 176.094 0.012 0.000 1.030 125 V CA 0.298 62.625 62.300 0.044 0.000 1.033 125 V CB 0.333 32.175 31.823 0.031 0.000 0.993 125 V HN 0.266 nan 8.190 nan 0.000 0.477 126 K N 3.424 123.824 120.400 0.001 0.000 2.348 126 K HA 0.467 4.830 4.320 0.072 0.000 0.194 126 K C 0.401 176.963 176.600 -0.064 0.000 1.052 126 K CA 0.640 56.902 56.287 -0.042 0.000 1.004 126 K CB 1.052 33.514 32.500 -0.065 0.000 0.873 126 K HN 0.694 nan 8.250 nan 0.000 0.523 127 A N 0.461 123.269 122.820 -0.020 0.000 2.547 127 A HA 0.751 5.115 4.320 0.072 0.000 0.297 127 A C -1.634 175.988 177.584 0.062 0.000 1.056 127 A CA -0.469 51.591 52.037 0.038 0.000 0.688 127 A CB 1.668 20.660 19.000 -0.013 0.000 1.282 127 A HN 0.039 nan 8.150 nan 0.000 0.400 128 A N 2.090 124.933 122.820 0.038 0.000 2.374 128 A HA 0.743 5.106 4.320 0.072 0.000 0.305 128 A C -1.137 176.275 177.584 -0.286 0.000 1.053 128 A CA -0.357 51.609 52.037 -0.117 0.000 0.726 128 A CB 0.783 19.641 19.000 -0.236 0.000 1.229 128 A HN 0.730 nan 8.150 nan 0.000 0.431 129 I N 3.019 123.498 120.570 -0.151 0.000 2.410 129 I HA 0.466 4.680 4.170 0.072 0.000 0.286 129 I C -1.376 174.804 176.117 0.106 0.000 1.009 129 I CA -0.574 60.686 61.300 -0.067 0.000 1.111 129 I CB 0.915 39.000 38.000 0.142 0.000 1.262 129 I HN 0.412 nan 8.210 nan 0.000 0.443 130 F N 6.141 126.129 119.950 0.064 0.000 2.469 130 F HA 0.633 5.203 4.527 0.071 0.000 0.332 130 F C 0.174 175.976 175.800 0.003 0.000 1.103 130 F CA -1.476 56.539 58.000 0.024 0.000 0.979 130 F CB 1.522 40.524 39.000 0.003 0.000 1.137 130 F HN 0.207 nan 8.300 nan 0.000 0.463 131 M N 1.317 120.950 119.600 0.055 0.000 2.259 131 M HA 0.496 5.019 4.480 0.072 0.000 0.304 131 M C 0.525 176.541 176.300 -0.473 0.000 1.019 131 M CA -0.547 54.591 55.300 -0.270 0.000 0.922 131 M CB 2.074 34.459 32.600 -0.359 0.000 1.600 131 M HN 0.838 nan 8.290 nan 0.000 0.433 132 G N 1.553 110.077 108.800 -0.460 0.000 2.221 132 G HA2 -0.221 3.782 3.960 0.072 0.000 0.265 132 G HA3 -0.221 3.782 3.960 0.072 0.000 0.265 132 G C -0.348 174.591 174.900 0.064 0.000 1.041 132 G CA 0.238 45.270 45.100 -0.114 0.000 0.807 132 G HN 0.811 nan 8.290 nan 0.000 0.502 133 D N 0.046 120.452 120.400 0.009 0.000 2.401 133 D HA 0.323 5.006 4.640 0.072 0.000 0.254 133 D C -0.452 175.847 176.300 -0.001 0.000 1.192 133 D CA -2.064 51.945 54.000 0.014 0.000 0.885 133 D CB 0.996 41.818 40.800 0.037 0.000 1.147 133 D HN 0.143 nan 8.370 nan 0.000 0.478 134 P HA -0.056 nan 4.420 nan 0.000 0.228 134 P C 1.067 178.195 177.300 -0.287 0.000 1.151 134 P CA 1.010 63.875 63.100 -0.392 0.000 0.770 134 P CB 0.053 31.133 31.700 -1.034 0.000 0.786 135 M N -2.840 116.668 119.600 -0.153 0.000 2.561 135 M HA 0.092 4.615 4.480 0.072 0.000 0.238 135 M C 0.493 176.771 176.300 -0.036 0.000 1.131 135 M CA -0.221 55.007 55.300 -0.120 0.000 1.046 135 M CB -0.495 32.012 32.600 -0.154 0.000 1.532 135 M HN -0.122 nan 8.290 nan 0.000 0.497 136 F N 2.537 122.420 119.950 -0.111 0.000 2.629 136 F HA 0.018 4.572 4.527 0.044 0.000 0.377 136 F C 0.679 176.427 175.800 -0.087 0.000 1.101 136 F CA 0.811 58.762 58.000 -0.082 0.000 1.301 136 F CB 0.313 39.272 39.000 -0.069 0.000 1.062 136 F HN 0.035 nan 8.300 nan 0.000 0.583 137 R N 5.176 125.428 120.500 -0.412 0.000 2.510 137 R HA 0.583 4.967 4.340 0.072 0.000 0.294 137 R C -1.107 174.928 176.300 -0.442 0.000 1.056 137 R CA -0.810 55.146 56.100 -0.241 0.000 0.918 137 R CB 1.148 31.345 30.300 -0.171 0.000 1.187 137 R HN 0.822 nan 8.270 nan 0.000 0.437 138 A N 1.785 124.490 122.820 -0.192 0.000 2.531 138 A HA 0.407 4.770 4.320 0.072 0.000 0.236 138 A C 1.185 178.648 177.584 -0.202 0.000 1.062 138 A CA 1.142 53.079 52.037 -0.167 0.000 0.760 138 A CB 0.025 19.057 19.000 0.053 0.000 0.995 138 A HN 1.242 nan 8.150 nan 0.000 0.501 139 G N 0.642 109.303 108.800 -0.232 0.000 2.168 139 G HA2 -0.134 3.869 3.960 0.072 0.000 0.197 139 G HA3 -0.134 3.869 3.960 0.072 0.000 0.197 139 G C -0.076 174.679 174.900 -0.242 0.000 0.997 139 G CA 0.027 45.017 45.100 -0.182 0.000 0.658 139 G HN 0.763 nan 8.290 nan 0.000 0.513 140 L N 1.476 122.460 121.223 -0.398 0.000 2.357 140 L HA 0.476 4.859 4.340 0.072 0.000 0.273 140 L C 2.107 178.675 176.870 -0.503 0.000 1.080 140 L CA -0.058 54.475 54.840 -0.512 0.000 0.803 140 L CB 1.522 43.065 42.059 -0.860 0.000 1.174 140 L HN 0.274 nan 8.230 nan 0.000 0.443 141 S N 0.582 116.077 115.700 -0.342 0.000 2.447 141 S HA -0.198 4.315 4.470 0.072 0.000 0.233 141 S C 1.269 175.776 174.600 -0.154 0.000 1.006 141 S CA 0.731 58.826 58.200 -0.174 0.000 0.957 141 S CB -0.467 62.709 63.200 -0.040 0.000 0.773 141 S HN 0.695 nan 8.310 nan 0.000 0.507 142 Y N 0.736 120.928 120.300 -0.180 0.000 2.470 142 Y HA 0.579 5.173 4.550 0.073 0.000 0.284 142 Y C 0.276 175.976 175.900 -0.334 0.000 1.188 142 Y CA -1.179 56.768 58.100 -0.255 0.000 1.269 142 Y CB -0.672 37.652 38.460 -0.227 0.000 1.094 142 Y HN 0.180 nan 8.280 nan 0.000 0.518 143 E N 0.796 120.765 120.200 -0.386 0.000 2.214 143 E HA 0.620 5.013 4.350 0.072 0.000 0.274 143 E C -1.178 175.273 176.600 -0.248 0.000 0.977 143 E CA -1.020 55.180 56.400 -0.332 0.000 0.827 143 E CB 2.621 32.000 29.700 -0.534 0.000 1.130 143 E HN 0.044 nan 8.360 nan 0.000 0.394 144 V N 1.160 120.921 119.914 -0.255 0.000 2.841 144 V HA 0.832 4.995 4.120 0.072 0.000 0.310 144 V C 0.134 176.136 176.094 -0.154 0.000 1.090 144 V CA -0.272 61.871 62.300 -0.262 0.000 0.930 144 V CB 1.718 33.234 31.823 -0.511 0.000 1.014 144 V HN 0.942 nan 8.190 nan 0.000 0.425 145 G N 2.397 111.183 108.800 -0.025 0.000 2.353 145 G HA2 0.179 4.182 3.960 0.072 0.000 0.424 145 G HA3 0.179 4.182 3.960 0.072 0.000 0.424 145 G C 0.195 175.157 174.900 0.104 0.000 1.320 145 G CA 0.121 45.262 45.100 0.069 0.000 0.995 145 G HN 1.192 nan 8.290 nan 0.000 0.580 146 T N -2.762 111.865 114.554 0.121 0.000 3.129 146 T HA 0.264 4.657 4.350 0.072 0.000 0.251 146 T C 1.388 176.128 174.700 0.067 0.000 1.117 146 T CA 0.915 63.072 62.100 0.094 0.000 1.034 146 T CB -0.371 68.555 68.868 0.097 0.000 0.968 146 T HN 1.493 nan 8.240 nan 0.000 0.526 147 c N 2.483 121.099 118.600 0.026 0.000 2.648 147 c HA 0.704 5.318 4.570 0.072 0.000 0.415 147 c C 1.619 175.798 174.090 0.148 0.000 1.366 147 c CA -0.087 56.261 56.329 0.031 0.000 1.756 147 c CB -1.065 41.345 42.510 -0.167 0.000 2.549 147 c HN 0.645 nan 8.230 nan 0.000 0.597 148 A N 4.203 127.086 122.820 0.106 0.000 2.470 148 A HA 0.639 5.002 4.320 0.072 0.000 0.251 148 A C 1.018 178.654 177.584 0.086 0.000 1.245 148 A CA 0.700 52.793 52.037 0.093 0.000 0.932 148 A CB -0.108 18.925 19.000 0.056 0.000 1.037 148 A HN 1.205 nan 8.150 nan 0.000 0.522 149 A N -0.708 122.178 122.820 0.110 0.000 3.044 149 A HA 0.889 5.252 4.320 0.072 0.000 0.200 149 A C 0.703 178.370 177.584 0.138 0.000 1.557 149 A CA 0.151 52.241 52.037 0.089 0.000 1.647 149 A CB -0.022 19.015 19.000 0.061 0.000 1.580 149 A HN 1.584 nan 8.150 nan 0.000 0.503 150 G N -2.877 106.004 108.800 0.135 0.000 2.356 150 G HA2 0.574 4.578 3.960 0.072 0.000 0.294 150 G HA3 0.574 4.578 3.960 0.072 0.000 0.294 150 G C -0.330 174.634 174.900 0.108 0.000 1.423 150 G CA 0.211 45.414 45.100 0.171 0.000 0.806 150 G HN 1.314 nan 8.290 nan 0.000 0.527 151 G N -1.454 107.398 108.800 0.086 0.000 2.642 151 G HA2 0.600 4.603 3.960 0.072 0.000 0.291 151 G HA3 0.600 4.603 3.960 0.072 0.000 0.291 151 G C 0.797 175.710 174.900 0.021 0.000 1.345 151 G CA 0.128 45.244 45.100 0.027 0.000 1.043 151 G HN 1.133 nan 8.290 nan 0.000 0.528 152 F N -1.619 118.358 119.950 0.044 0.000 2.558 152 F HA 0.276 4.809 4.527 0.010 0.000 0.298 152 F C 0.637 176.449 175.800 0.019 0.000 1.119 152 F CA 0.273 58.283 58.000 0.018 0.000 1.451 152 F CB 0.190 39.190 39.000 -0.001 0.000 1.091 152 F HN 0.090 nan 8.300 nan 0.000 0.563 153 D N 1.329 121.631 120.400 -0.164 0.000 2.670 153 D HA 0.031 4.714 4.640 0.072 0.000 0.255 153 D C 0.043 176.288 176.300 -0.091 0.000 1.286 153 D CA -0.161 53.803 54.000 -0.061 0.000 0.830 153 D CB -0.115 40.636 40.800 -0.083 0.000 1.065 153 D HN 0.555 nan 8.370 nan 0.000 0.486 154 Q N 0.372 120.134 119.800 -0.063 0.000 2.349 154 Q HA 0.070 4.453 4.340 0.072 0.000 0.287 154 Q C 0.223 176.156 176.000 -0.111 0.000 1.044 154 Q CA -0.103 55.658 55.803 -0.070 0.000 0.918 154 Q CB 1.038 29.762 28.738 -0.022 0.000 1.242 154 Q HN -0.148 nan 8.270 nan 0.000 0.405 155 R N 2.439 122.830 120.500 -0.181 0.000 2.756 155 R HA 0.160 4.543 4.340 0.072 0.000 0.264 155 R C -2.036 174.188 176.300 -0.128 0.000 1.026 155 R CA -1.489 54.448 56.100 -0.271 0.000 1.121 155 R CB -0.601 29.453 30.300 -0.410 0.000 0.999 155 R HN 0.659 nan 8.270 nan 0.000 0.449 156 P HA 0.101 nan 4.420 nan 0.000 0.274 156 P C -0.734 176.591 177.300 0.042 0.000 1.237 156 P CA -0.405 62.695 63.100 0.001 0.000 0.793 156 P CB 0.503 32.224 31.700 0.035 0.000 0.977 157 A N 1.304 124.141 122.820 0.027 0.000 2.540 157 A HA 0.395 4.758 4.320 0.072 0.000 0.239 157 A C 1.477 179.093 177.584 0.055 0.000 1.061 157 A CA 0.926 52.979 52.037 0.027 0.000 0.758 157 A CB -1.544 17.463 19.000 0.012 0.000 0.991 157 A HN 0.908 nan 8.150 nan 0.000 0.502 158 G N 0.863 109.693 108.800 0.050 0.000 2.194 158 G HA2 -0.214 3.789 3.960 0.072 0.000 0.236 158 G HA3 -0.214 3.789 3.960 0.072 0.000 0.236 158 G C 0.158 175.105 174.900 0.077 0.000 0.987 158 G CA 0.216 45.343 45.100 0.046 0.000 0.635 158 G HN 1.363 nan 8.290 nan 0.000 0.520 159 F N 2.370 122.306 119.950 -0.024 0.000 2.563 159 F HA 0.582 5.160 4.527 0.086 0.000 0.363 159 F C 0.579 176.383 175.800 0.007 0.000 1.123 159 F CA 0.561 58.559 58.000 -0.004 0.000 1.307 159 F CB 1.389 40.386 39.000 -0.004 0.000 1.115 159 F HN 0.162 nan 8.300 nan 0.000 0.592 160 S N 5.309 120.512 115.700 -0.829 0.000 2.538 160 S HA 0.455 4.968 4.470 0.072 0.000 0.288 160 S C -1.314 172.804 174.600 -0.804 0.000 1.108 160 S CA -0.767 57.106 58.200 -0.545 0.000 0.971 160 S CB 0.836 63.869 63.200 -0.279 0.000 1.041 160 S HN 0.930 nan 8.310 nan 0.000 0.483 161 c N 6.956 125.373 118.600 -0.306 0.000 2.307 161 c HA 0.642 5.255 4.570 0.072 0.000 0.340 161 c C -1.255 172.751 174.090 -0.140 0.000 1.275 161 c CA -1.861 54.353 56.329 -0.191 0.000 1.811 161 c CB 0.428 42.899 42.510 -0.066 0.000 2.372 161 c HN 0.811 nan 8.230 nan 0.000 0.531 162 P HA -0.047 nan 4.420 nan 0.000 0.219 162 P C 0.956 178.212 177.300 -0.072 0.000 1.146 162 P CA 1.230 64.280 63.100 -0.084 0.000 0.808 162 P CB 0.167 31.830 31.700 -0.062 0.000 0.779 163 S N -1.099 114.547 115.700 -0.090 0.000 2.618 163 S HA 0.326 4.839 4.470 0.072 0.000 0.242 163 S C 1.637 176.145 174.600 -0.154 0.000 0.972 163 S CA 0.208 58.352 58.200 -0.094 0.000 1.004 163 S CB -0.532 62.621 63.200 -0.079 0.000 0.778 163 S HN 0.096 nan 8.310 nan 0.000 0.459 164 A N 1.965 124.689 122.820 -0.159 0.000 1.927 164 A HA -0.171 4.192 4.320 0.072 0.000 0.220 164 A C 2.299 179.845 177.584 -0.062 0.000 1.185 164 A CA 1.919 53.859 52.037 -0.162 0.000 0.639 164 A CB -0.940 18.107 19.000 0.078 0.000 0.820 164 A HN 0.625 nan 8.150 nan 0.000 0.451 165 A N -1.015 121.800 122.820 -0.009 0.000 2.172 165 A HA -0.045 4.318 4.320 0.072 0.000 0.216 165 A C 1.892 179.545 177.584 0.116 0.000 1.154 165 A CA 1.538 53.606 52.037 0.052 0.000 0.701 165 A CB -0.289 18.732 19.000 0.034 0.000 0.789 165 A HN 0.580 nan 8.150 nan 0.000 0.465 166 K N -0.807 119.626 120.400 0.055 0.000 2.374 166 K HA 0.343 4.707 4.320 0.072 0.000 0.196 166 K C -0.447 176.251 176.600 0.163 0.000 1.023 166 K CA 0.120 56.473 56.287 0.111 0.000 1.103 166 K CB 0.337 32.837 32.500 -0.000 0.000 0.848 166 K HN 0.452 nan 8.250 nan 0.000 0.528 167 I N 1.189 121.729 120.570 -0.050 0.000 2.530 167 I HA 0.263 4.476 4.170 0.072 0.000 0.297 167 I C -0.403 175.393 176.117 -0.536 0.000 1.011 167 I CA -1.066 60.025 61.300 -0.348 0.000 1.107 167 I CB 1.626 39.254 38.000 -0.620 0.000 1.285 167 I HN -0.227 nan 8.210 nan 0.000 0.436 168 K N 3.447 123.429 120.400 -0.696 0.000 2.397 168 K HA 0.516 4.879 4.320 0.072 0.000 0.253 168 K C -1.153 175.063 176.600 -0.641 0.000 0.932 168 K CA -0.523 55.295 56.287 -0.782 0.000 0.795 168 K CB 2.204 34.108 32.500 -0.994 0.000 1.159 168 K HN 0.561 nan 8.250 nan 0.000 0.424 169 S N 3.125 118.492 115.700 -0.554 0.000 2.605 169 S HA 0.599 5.113 4.470 0.072 0.000 0.308 169 S C -1.478 172.917 174.600 -0.342 0.000 1.113 169 S CA -0.597 57.469 58.200 -0.224 0.000 1.049 169 S CB 0.303 63.602 63.200 0.164 0.000 1.001 169 S HN 0.387 nan 8.310 nan 0.000 0.480 170 Y N 2.350 122.529 120.300 -0.202 0.000 2.377 170 Y HA 0.718 5.310 4.550 0.070 0.000 0.339 170 Y C 0.344 175.817 175.900 -0.712 0.000 1.011 170 Y CA -0.711 57.087 58.100 -0.502 0.000 1.093 170 Y CB 1.720 39.743 38.460 -0.728 0.000 1.201 170 Y HN 0.741 nan 8.280 nan 0.000 0.455 171 c N 3.188 121.418 118.600 -0.618 0.000 3.046 171 c HA 0.466 5.080 4.570 0.072 0.000 0.388 171 c C -1.549 172.336 174.090 -0.342 0.000 1.041 171 c CA -0.658 55.225 56.329 -0.744 0.000 1.241 171 c CB 0.622 42.227 42.510 -1.507 0.000 1.638 171 c HN 0.875 nan 8.230 nan 0.000 0.539 172 D N 2.314 122.753 120.400 0.064 0.000 2.326 172 D HA 0.609 5.292 4.640 0.072 0.000 0.248 172 D C 0.855 177.190 176.300 0.058 0.000 1.001 172 D CA 0.201 54.283 54.000 0.136 0.000 0.961 172 D CB 2.077 43.050 40.800 0.288 0.000 1.183 172 D HN 0.734 nan 8.370 nan 0.000 0.502 173 A N 0.516 123.364 122.820 0.047 0.000 1.933 173 A HA -0.141 4.222 4.320 0.072 0.000 0.218 173 A C 1.757 179.357 177.584 0.026 0.000 1.175 173 A CA 1.961 54.016 52.037 0.030 0.000 0.628 173 A CB -0.517 18.505 19.000 0.037 0.000 0.814 173 A HN 0.484 nan 8.150 nan 0.000 0.444 174 S N -0.586 115.136 115.700 0.038 0.000 2.603 174 S HA 0.015 4.528 4.470 0.072 0.000 0.220 174 S C 0.418 175.027 174.600 0.014 0.000 0.967 174 S CA 0.169 58.380 58.200 0.018 0.000 0.920 174 S CB -0.336 62.873 63.200 0.015 0.000 0.773 174 S HN 0.485 nan 8.310 nan 0.000 0.529 175 D N 3.378 123.809 120.400 0.051 0.000 2.383 175 D HA 0.158 4.841 4.640 0.072 0.000 0.252 175 D C -1.775 174.495 176.300 -0.050 0.000 1.166 175 D CA -1.739 52.304 54.000 0.072 0.000 0.879 175 D CB 1.689 42.629 40.800 0.234 0.000 1.164 175 D HN 0.108 nan 8.370 nan 0.000 0.462 176 P HA -0.003 nan 4.420 nan 0.000 0.249 176 P C 0.198 177.239 177.300 -0.431 0.000 1.229 176 P CA 0.524 63.389 63.100 -0.392 0.000 0.788 176 P CB 0.181 31.518 31.700 -0.605 0.000 1.072 177 Y N -0.331 119.966 120.300 -0.006 0.000 2.576 177 Y HA 0.054 4.644 4.550 0.067 0.000 0.282 177 Y C 2.707 178.606 175.900 -0.001 0.000 1.139 177 Y CA 0.665 58.796 58.100 0.051 0.000 1.265 177 Y CB -1.177 37.172 38.460 -0.185 0.000 1.376 177 Y HN 0.041 nan 8.280 nan 0.000 0.511 178 c N -2.102 116.591 118.600 0.155 0.000 2.634 178 c HA 0.404 5.017 4.570 0.072 0.000 0.268 178 c C 1.282 175.375 174.090 0.004 0.000 1.322 178 c CA -1.074 55.285 56.329 0.050 0.000 1.737 178 c CB -1.244 41.280 42.510 0.023 0.000 1.976 178 c HN 0.466 nan 8.230 nan 0.000 0.547 179 c N 1.978 120.584 118.600 0.009 0.000 3.188 179 c HA 0.641 5.254 4.570 0.072 0.000 0.379 179 c C 0.395 174.493 174.090 0.014 0.000 2.263 179 c CA -0.193 56.140 56.329 0.007 0.000 1.616 179 c CB 1.459 43.953 42.510 -0.025 0.000 2.632 179 c HN 0.669 nan 8.230 nan 0.000 0.488 180 N N 0.261 118.966 118.700 0.010 0.000 2.401 180 N HA 0.242 5.025 4.740 0.072 0.000 0.264 180 N C 0.021 175.516 175.510 -0.024 0.000 1.238 180 N CA -0.040 53.008 53.050 -0.003 0.000 0.889 180 N CB -0.011 38.484 38.487 0.013 0.000 1.196 180 N HN 0.740 nan 8.380 nan 0.000 0.511 181 G N -0.020 108.759 108.800 -0.035 0.000 2.510 181 G HA2 0.379 4.382 3.960 0.072 0.000 0.280 181 G HA3 0.379 4.382 3.960 0.072 0.000 0.280 181 G C 0.273 175.129 174.900 -0.074 0.000 1.386 181 G CA -0.164 44.913 45.100 -0.039 0.000 1.047 181 G HN 0.320 nan 8.290 nan 0.000 0.527 182 S N -1.740 113.923 115.700 -0.061 0.000 2.900 182 S HA 0.181 4.694 4.470 0.072 0.000 0.253 182 S C 0.119 174.679 174.600 -0.066 0.000 1.029 182 S CA -0.452 57.703 58.200 -0.076 0.000 1.096 182 S CB 0.008 63.177 63.200 -0.051 0.000 1.067 182 S HN 0.545 nan 8.310 nan 0.000 0.610 183 N N 1.641 120.310 118.700 -0.052 0.000 2.626 183 N HA 0.455 5.238 4.740 0.072 0.000 0.242 183 N C 0.904 176.409 175.510 -0.008 0.000 1.005 183 N CA 0.220 53.255 53.050 -0.025 0.000 0.905 183 N CB 1.575 40.056 38.487 -0.010 0.000 1.128 183 N HN 0.214 nan 8.380 nan 0.000 0.512 184 A N 3.562 126.383 122.820 0.002 0.000 2.024 184 A HA -0.085 4.278 4.320 0.072 0.000 0.220 184 A C 2.106 179.767 177.584 0.129 0.000 1.164 184 A CA 1.771 53.861 52.037 0.089 0.000 0.643 184 A CB -0.470 18.605 19.000 0.125 0.000 0.806 184 A HN 0.740 nan 8.150 nan 0.000 0.451 185 A N -0.826 122.031 122.820 0.062 0.000 1.978 185 A HA -0.126 4.237 4.320 0.072 0.000 0.220 185 A C 2.251 179.836 177.584 0.002 0.000 1.170 185 A CA 2.292 54.351 52.037 0.036 0.000 0.636 185 A CB -1.288 17.716 19.000 0.006 0.000 0.810 185 A HN 0.437 nan 8.150 nan 0.000 0.448 186 T N -1.259 113.289 114.554 -0.009 0.000 2.759 186 T HA -0.201 4.192 4.350 0.072 0.000 0.269 186 T C 1.819 176.372 174.700 -0.245 0.000 1.042 186 T CA 1.937 63.976 62.100 -0.102 0.000 1.140 186 T CB -0.424 68.429 68.868 -0.025 0.000 0.864 186 T HN 0.767 nan 8.240 nan 0.000 0.455 187 H N 0.888 119.900 119.070 -0.097 0.000 2.489 187 H HA 0.019 4.621 4.556 0.078 0.000 0.293 187 H C 1.957 177.308 175.328 0.037 0.000 1.066 187 H CA 1.081 57.140 56.048 0.017 0.000 1.305 187 H CB 0.059 30.016 29.762 0.323 0.000 1.386 187 H HN 0.115 nan 8.280 nan 0.000 0.551 188 Q N -1.023 118.779 119.800 0.004 0.000 2.360 188 Q HA 0.221 4.604 4.340 0.072 0.000 0.202 188 Q C 1.722 177.689 176.000 -0.056 0.000 0.915 188 Q CA 0.736 56.544 55.803 0.007 0.000 0.943 188 Q CB 0.482 29.234 28.738 0.023 0.000 1.064 188 Q HN 0.543 nan 8.270 nan 0.000 0.511 189 G N -1.492 107.187 108.800 -0.201 0.000 3.277 189 G HA2 -0.020 3.984 3.960 0.072 0.000 0.243 189 G HA3 -0.020 3.984 3.960 0.072 0.000 0.243 189 G C 0.499 175.348 174.900 -0.085 0.000 1.107 189 G CA -0.166 44.842 45.100 -0.152 0.000 0.771 189 G HN 0.172 nan 8.290 nan 0.000 0.544 190 Y N 1.343 121.741 120.300 0.163 0.000 2.439 190 Y HA 0.044 4.634 4.550 0.067 0.000 0.292 190 Y C 2.686 178.653 175.900 0.111 0.000 1.130 190 Y CA 0.426 58.608 58.100 0.137 0.000 1.254 190 Y CB -0.431 38.115 38.460 0.143 0.000 1.000 190 Y HN 0.192 nan 8.280 nan 0.000 0.554 191 G N -0.997 107.972 108.800 0.282 0.000 2.418 191 G HA2 -0.284 3.719 3.960 0.072 0.000 0.217 191 G HA3 -0.284 3.719 3.960 0.072 0.000 0.217 191 G C 1.982 176.915 174.900 0.054 0.000 1.158 191 G CA 1.286 46.480 45.100 0.157 0.000 0.771 191 G HN 0.446 nan 8.290 nan 0.000 0.545 192 S N -0.116 115.593 115.700 0.015 0.000 2.414 192 S HA -0.021 4.492 4.470 0.072 0.000 0.227 192 S C 2.107 176.663 174.600 -0.074 0.000 1.022 192 S CA 1.530 59.712 58.200 -0.029 0.000 0.958 192 S CB -0.134 63.043 63.200 -0.038 0.000 0.797 192 S HN 0.543 nan 8.310 nan 0.000 0.493 193 E N -0.959 119.169 120.200 -0.121 0.000 2.072 193 E HA -0.101 4.292 4.350 0.072 0.000 0.190 193 E C 0.666 177.025 176.600 -0.402 0.000 0.982 193 E CA 1.066 57.282 56.400 -0.307 0.000 0.803 193 E CB -0.062 29.363 29.700 -0.459 0.000 0.755 193 E HN 0.738 nan 8.360 nan 0.000 0.453 194 Y N -1.214 119.031 120.300 -0.093 0.000 2.500 194 Y HA 0.349 4.941 4.550 0.071 0.000 0.246 194 Y C 1.698 177.436 175.900 -0.269 0.000 1.146 194 Y CA 0.070 57.999 58.100 -0.285 0.000 1.230 194 Y CB 0.550 38.558 38.460 -0.752 0.000 1.214 194 Y HN 0.112 nan 8.280 nan 0.000 0.526 195 G N -0.254 108.540 108.800 -0.010 0.000 2.476 195 G HA2 -0.334 3.669 3.960 0.072 0.000 0.218 195 G HA3 -0.334 3.669 3.960 0.072 0.000 0.218 195 G C 2.051 176.966 174.900 0.026 0.000 1.164 195 G CA 1.554 46.658 45.100 0.008 0.000 0.768 195 G HN 0.389 nan 8.290 nan 0.000 0.560 196 S N -0.089 115.627 115.700 0.028 0.000 2.368 196 S HA -0.115 4.398 4.470 0.072 0.000 0.224 196 S C 2.416 177.065 174.600 0.082 0.000 1.029 196 S CA 1.717 59.944 58.200 0.046 0.000 0.988 196 S CB -0.308 62.912 63.200 0.033 0.000 0.838 196 S HN 0.566 nan 8.310 nan 0.000 0.462 197 Q N 0.387 120.248 119.800 0.101 0.000 2.084 197 Q HA -0.043 4.340 4.340 0.072 0.000 0.202 197 Q C 2.540 178.662 176.000 0.205 0.000 0.978 197 Q CA 1.457 57.358 55.803 0.162 0.000 0.844 197 Q CB -0.405 28.472 28.738 0.231 0.000 0.898 197 Q HN 0.709 nan 8.270 nan 0.000 0.426 198 A N 0.913 123.821 122.820 0.146 0.000 1.902 198 A HA -0.170 4.193 4.320 0.072 0.000 0.217 198 A C 2.031 179.755 177.584 0.234 0.000 1.181 198 A CA 1.133 53.301 52.037 0.218 0.000 0.623 198 A CB -0.573 18.491 19.000 0.107 0.000 0.818 198 A HN 0.333 nan 8.150 nan 0.000 0.443 199 L N -0.202 121.113 121.223 0.153 0.000 2.093 199 L HA -0.010 4.373 4.340 0.072 0.000 0.208 199 L C 2.634 179.589 176.870 0.143 0.000 1.085 199 L CA 1.999 56.919 54.840 0.135 0.000 0.755 199 L CB -0.935 41.175 42.059 0.085 0.000 0.904 199 L HN 0.351 nan 8.230 nan 0.000 0.435 200 A N -0.881 122.027 122.820 0.147 0.000 1.908 200 A HA -0.285 4.079 4.320 0.072 0.000 0.218 200 A C 2.274 179.958 177.584 0.167 0.000 1.181 200 A CA 1.944 54.063 52.037 0.136 0.000 0.627 200 A CB -1.175 17.906 19.000 0.135 0.000 0.818 200 A HN 0.531 nan 8.150 nan 0.000 0.445 201 F N 0.718 120.713 119.950 0.077 0.000 2.102 201 F HA -0.144 4.429 4.527 0.076 0.000 0.298 201 F C 2.260 178.091 175.800 0.053 0.000 1.105 201 F CA 1.906 59.943 58.000 0.061 0.000 1.239 201 F CB -0.442 38.599 39.000 0.068 0.000 0.991 201 F HN 0.024 nan 8.300 nan 0.000 0.474 202 V N 0.825 120.792 119.914 0.087 0.000 2.287 202 V HA -0.355 3.808 4.120 0.072 0.000 0.248 202 V C 2.405 178.475 176.094 -0.041 0.000 1.053 202 V CA 2.396 64.680 62.300 -0.027 0.000 1.027 202 V CB -0.766 31.118 31.823 0.103 0.000 0.646 202 V HN 0.291 nan 8.190 nan 0.000 0.447 203 K N 0.753 121.191 120.400 0.063 0.000 2.103 203 K HA -0.183 4.180 4.320 0.072 0.000 0.207 203 K C 2.379 178.990 176.600 0.020 0.000 1.048 203 K CA 1.794 58.151 56.287 0.115 0.000 0.930 203 K CB -0.389 32.170 32.500 0.099 0.000 0.716 203 K HN 0.660 nan 8.250 nan 0.000 0.444 204 S N 0.820 116.483 115.700 -0.062 0.000 2.423 204 S HA -0.076 4.437 4.470 0.072 0.000 0.231 204 S C 1.709 176.215 174.600 -0.157 0.000 1.014 204 S CA 0.849 58.992 58.200 -0.095 0.000 0.965 204 S CB 0.003 63.145 63.200 -0.098 0.000 0.785 204 S HN 0.106 nan 8.310 nan 0.000 0.495 205 K N 1.053 121.296 120.400 -0.263 0.000 2.211 205 K HA 0.334 4.698 4.320 0.072 0.000 0.201 205 K C 2.017 178.528 176.600 -0.149 0.000 1.052 205 K CA 0.462 56.596 56.287 -0.256 0.000 0.973 205 K CB -0.473 31.781 32.500 -0.410 0.000 0.766 205 K HN 0.417 nan 8.250 nan 0.000 0.466 206 L N -0.141 121.011 121.223 -0.119 0.000 2.162 206 L HA 0.051 4.434 4.340 0.072 0.000 0.205 206 L C 1.019 177.861 176.870 -0.046 0.000 1.086 206 L CA 0.589 55.357 54.840 -0.120 0.000 0.778 206 L CB -0.296 41.614 42.059 -0.249 0.000 0.928 206 L HN 0.316 nan 8.230 nan 0.000 0.446 207 G N 0.000 108.813 108.800 0.022 0.000 5.446 207 G HA2 0.000 4.003 3.960 0.072 0.000 0.244 207 G HA3 0.000 4.003 3.960 0.072 0.000 0.244 207 G CA 0.000 45.132 45.100 0.052 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925