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 1c8n_1_C DATA FIRST_RESID 57 DATA SEQUENCE GVSRAGGFVT APVIGAMVTR PTVPRFGMRG NSTVVSNSEL ILNLTPIALA DATA SEQUENCE YTVQSLPLIA TQPAWLGTIA DNYSKWRWVS LRIIYSPKCP TTTSGTVAMC DATA SEQUENCE LSYDRNDVAP GSRVQLSQTY KAINFPPYAG YDGAAILNTD VTPTSAIYVD DATA SEQUENCE VDVTRFDKAW YSTIGTAAFA ALTAFDQNQF CPCTVHIGSD GGPAVAVPPG DATA SEQUENCE DIFFKYVIEL IEPINPTMN 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 57 G HA2 0.000 nan 3.960 nan 0.000 0.244 57 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 57 G C 0.000 174.883 174.900 -0.028 0.000 0.946 57 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 58 V N -1.895 117.998 119.914 -0.035 0.000 2.568 58 V HA -0.032 4.088 4.120 0.000 0.000 0.253 58 V C 2.214 178.302 176.094 -0.010 0.000 1.072 58 V CA 2.754 65.038 62.300 -0.026 0.000 1.084 58 V CB -0.643 31.160 31.823 -0.034 0.000 0.676 58 V HN 0.546 nan 8.190 nan 0.000 0.469 59 S N -0.215 115.479 115.700 -0.010 0.000 2.561 59 S HA 0.113 4.583 4.470 0.000 0.000 0.225 59 S C 1.840 176.438 174.600 -0.003 0.000 0.977 59 S CA 0.691 58.889 58.200 -0.004 0.000 0.926 59 S CB -0.176 63.021 63.200 -0.005 0.000 0.769 59 S HN 0.634 nan 8.310 nan 0.000 0.533 60 R N 0.055 120.552 120.500 -0.004 0.000 2.243 60 R HA 0.378 4.718 4.340 0.000 0.000 0.193 60 R C 1.539 177.839 176.300 0.000 0.000 0.933 60 R CA 0.889 56.988 56.100 -0.002 0.000 1.105 60 R CB -0.556 29.741 30.300 -0.005 0.000 1.169 60 R HN 0.271 nan 8.270 nan 0.000 0.599 61 A N 0.696 123.515 122.820 -0.001 0.000 2.390 61 A HA 0.496 4.816 4.320 0.000 0.000 0.232 61 A C 0.715 178.304 177.584 0.009 0.000 1.233 61 A CA 0.454 52.493 52.037 0.003 0.000 0.907 61 A CB 0.244 19.244 19.000 -0.001 0.000 0.967 61 A HN 0.393 nan 8.150 nan 0.000 0.512 62 G N -1.919 106.886 108.800 0.008 0.000 2.828 62 G HA2 0.408 4.368 3.960 0.000 0.000 0.463 62 G HA3 0.408 4.368 3.960 0.000 0.000 0.463 62 G C 0.465 175.375 174.900 0.016 0.000 1.394 62 G CA -0.158 44.954 45.100 0.020 0.000 0.862 62 G HN 2.172 nan 8.290 nan 0.000 0.540 63 G N -1.894 106.932 108.800 0.044 0.000 2.455 63 G HA2 0.758 4.718 3.960 0.000 0.000 0.223 63 G HA3 0.758 4.718 3.960 0.000 0.000 0.223 63 G C -0.792 174.196 174.900 0.147 0.000 1.226 63 G CA 0.376 45.495 45.100 0.032 0.000 0.948 63 G HN 2.433 nan 8.290 nan 0.000 0.478 64 F N -0.872 119.086 119.950 0.014 0.000 2.668 64 F HA 0.820 5.347 4.527 0.000 0.000 0.309 64 F C -0.645 175.168 175.800 0.022 0.000 1.117 64 F CA -1.206 56.804 58.000 0.017 0.000 0.951 64 F CB 1.545 40.553 39.000 0.015 0.000 1.323 64 F HN 1.002 nan 8.300 nan 0.000 0.451 65 V N -0.399 119.653 119.914 0.230 0.000 2.823 65 V HA 0.987 5.107 4.120 0.000 0.000 0.312 65 V C -0.565 175.667 176.094 0.230 0.000 1.072 65 V CA -0.215 62.162 62.300 0.129 0.000 0.937 65 V CB 1.105 32.975 31.823 0.078 0.000 1.013 65 V HN 1.319 nan 8.190 nan 0.000 0.430 66 T N -0.170 114.497 114.554 0.187 0.000 2.865 66 T HA 0.952 5.302 4.350 0.000 0.000 0.294 66 T C -0.426 174.349 174.700 0.125 0.000 1.119 66 T CA -0.380 61.820 62.100 0.167 0.000 1.007 66 T CB 1.936 70.921 68.868 0.195 0.000 1.225 66 T HN 2.069 nan 8.240 nan 0.000 0.515 67 A N 1.913 124.789 122.820 0.094 0.000 2.455 67 A HA 0.862 5.182 4.320 0.000 0.000 0.300 67 A C -2.605 175.004 177.584 0.042 0.000 1.040 67 A CA -1.296 50.789 52.037 0.080 0.000 0.697 67 A CB 0.651 19.673 19.000 0.037 0.000 1.265 67 A HN 0.862 nan 8.150 nan 0.000 0.407 68 P HA 0.476 nan 4.420 nan 0.000 0.284 68 P C 0.761 178.026 177.300 -0.057 0.000 1.292 68 P CA -0.462 62.632 63.100 -0.011 0.000 0.800 68 P CB 0.834 32.516 31.700 -0.030 0.000 1.188 69 V N -0.614 119.259 119.914 -0.069 0.000 2.427 69 V HA -0.012 4.108 4.120 0.000 0.000 0.248 69 V C 1.508 177.541 176.094 -0.101 0.000 1.051 69 V CA 1.432 63.686 62.300 -0.078 0.000 1.048 69 V CB -0.632 31.155 31.823 -0.060 0.000 0.666 69 V HN 0.516 nan 8.190 nan 0.000 0.456 70 I N -2.326 118.164 120.570 -0.132 0.000 2.961 70 I HA 0.624 4.794 4.170 0.000 0.000 0.303 70 I C -0.983 174.918 176.117 -0.360 0.000 1.505 70 I CA -0.248 60.950 61.300 -0.169 0.000 0.964 70 I CB 2.178 40.117 38.000 -0.102 0.000 1.348 70 I HN 0.129 nan 8.210 nan 0.000 0.508 71 G N 3.143 111.622 108.800 -0.534 0.000 2.759 71 G HA2 0.870 4.830 3.960 0.000 0.000 0.297 71 G HA3 0.870 4.830 3.960 0.000 0.000 0.297 71 G C -2.094 172.555 174.900 -0.418 0.000 1.434 71 G CA -0.023 44.509 45.100 -0.947 0.000 0.980 71 G HN 0.983 nan 8.290 nan 0.000 0.531 72 A N 1.617 124.341 122.820 -0.160 0.000 2.604 72 A HA 0.794 5.114 4.320 0.000 0.000 0.295 72 A C -0.292 177.317 177.584 0.041 0.000 1.067 72 A CA -0.724 51.327 52.037 0.022 0.000 0.683 72 A CB 1.196 20.190 19.000 -0.010 0.000 1.281 72 A HN 0.766 nan 8.150 nan 0.000 0.407 73 M N 0.608 120.229 119.600 0.035 0.000 2.202 73 M HA 0.461 4.941 4.480 0.000 0.000 0.316 73 M C -0.624 175.657 176.300 -0.033 0.000 1.138 73 M CA -0.255 55.038 55.300 -0.012 0.000 1.151 73 M CB 1.006 33.558 32.600 -0.081 0.000 1.422 73 M HN 0.333 nan 8.290 nan 0.000 0.471 74 V N 0.996 120.881 119.914 -0.047 0.000 2.443 74 V HA 0.264 4.384 4.120 0.000 0.000 0.293 74 V C -0.063 175.988 176.094 -0.073 0.000 1.021 74 V CA -0.852 61.421 62.300 -0.045 0.000 0.848 74 V CB 1.716 33.519 31.823 -0.033 0.000 0.998 74 V HN 0.965 nan 8.190 nan 0.000 0.424 75 T N 2.788 117.295 114.554 -0.079 0.000 2.851 75 T HA 0.344 4.694 4.350 0.000 0.000 0.298 75 T C 0.167 174.818 174.700 -0.080 0.000 0.977 75 T CA -0.540 61.492 62.100 -0.112 0.000 1.126 75 T CB 0.853 69.652 68.868 -0.115 0.000 0.916 75 T HN 0.659 nan 8.240 nan 0.000 0.529 76 R N 4.140 124.583 120.500 -0.094 0.000 2.537 76 R HA 0.181 4.521 4.340 0.000 0.000 0.280 76 R C -2.078 174.181 176.300 -0.069 0.000 1.058 76 R CA -1.353 54.702 56.100 -0.075 0.000 1.057 76 R CB 0.103 30.354 30.300 -0.081 0.000 0.973 76 R HN 0.563 nan 8.270 nan 0.000 0.438 77 P HA 0.103 nan 4.420 nan 0.000 0.276 77 P C -0.763 176.498 177.300 -0.066 0.000 1.235 77 P CA -0.113 62.954 63.100 -0.054 0.000 0.772 77 P CB 1.487 33.162 31.700 -0.041 0.000 0.871 78 T N 1.063 115.568 114.554 -0.082 0.000 2.812 78 T HA 0.486 4.836 4.350 0.000 0.000 0.294 78 T C -1.449 173.176 174.700 -0.124 0.000 1.159 78 T CA -0.538 61.504 62.100 -0.097 0.000 1.008 78 T CB 1.527 70.328 68.868 -0.112 0.000 1.289 78 T HN 0.115 nan 8.240 nan 0.000 0.514 79 V N 3.069 122.907 119.914 -0.127 0.000 2.709 79 V HA 0.553 4.673 4.120 0.000 0.000 0.308 79 V C -2.377 173.607 176.094 -0.184 0.000 1.062 79 V CA -2.058 60.150 62.300 -0.154 0.000 0.901 79 V CB 2.302 34.086 31.823 -0.066 0.000 1.003 79 V HN 0.783 nan 8.190 nan 0.000 0.425 80 P HA 0.248 nan 4.420 nan 0.000 0.268 80 P C -0.952 176.289 177.300 -0.100 0.000 1.204 80 P CA -0.153 62.773 63.100 -0.289 0.000 0.768 80 P CB 0.328 31.703 31.700 -0.542 0.000 0.842 81 R N 3.105 123.536 120.500 -0.115 0.000 2.407 81 R HA 0.495 4.835 4.340 0.000 0.000 0.303 81 R C -0.457 175.801 176.300 -0.071 0.000 0.981 81 R CA -0.468 55.630 56.100 -0.003 0.000 0.905 81 R CB 0.671 30.965 30.300 -0.009 0.000 1.099 81 R HN 0.408 nan 8.270 nan 0.000 0.459 82 F N -0.255 119.750 119.950 0.092 0.000 2.492 82 F HA 0.659 5.186 4.527 0.000 0.000 0.327 82 F C 0.922 176.768 175.800 0.078 0.000 1.079 82 F CA -0.299 57.764 58.000 0.105 0.000 0.967 82 F CB 2.428 41.500 39.000 0.121 0.000 1.169 82 F HN 0.579 nan 8.300 nan 0.000 0.472 83 G N 2.662 111.621 108.800 0.265 0.000 2.704 83 G HA2 0.610 4.570 3.960 0.000 0.000 0.293 83 G HA3 0.610 4.570 3.960 0.000 0.000 0.293 83 G C -1.760 173.233 174.900 0.155 0.000 1.421 83 G CA -0.900 44.303 45.100 0.172 0.000 0.870 83 G HN 0.264 nan 8.290 nan 0.000 0.492 84 M N 0.840 120.512 119.600 0.119 0.000 2.436 84 M HA 0.539 5.019 4.480 0.000 0.000 0.331 84 M C -0.120 176.230 176.300 0.084 0.000 1.135 84 M CA -0.797 54.564 55.300 0.101 0.000 0.987 84 M CB 2.008 34.661 32.600 0.089 0.000 1.687 84 M HN 0.633 nan 8.290 nan 0.000 0.445 85 R N 1.261 121.810 120.500 0.081 0.000 2.547 85 R HA 0.488 4.829 4.340 0.000 0.000 0.280 85 R C 0.418 176.760 176.300 0.071 0.000 1.630 85 R CA 0.595 56.740 56.100 0.076 0.000 1.470 85 R CB 0.194 30.547 30.300 0.087 0.000 1.178 85 R HN 1.015 nan 8.270 nan 0.000 0.591 86 G N 3.078 111.915 108.800 0.061 0.000 2.559 86 G HA2 -0.389 3.571 3.960 0.000 0.000 0.282 86 G HA3 -0.389 3.571 3.960 0.000 0.000 0.282 86 G C 0.411 175.344 174.900 0.054 0.000 1.177 86 G CA 0.333 45.465 45.100 0.052 0.000 0.960 86 G HN 0.530 nan 8.290 nan 0.000 0.540 87 N N 1.590 120.319 118.700 0.049 0.000 2.353 87 N HA 0.286 5.026 4.740 0.000 0.000 0.185 87 N C 0.593 176.138 175.510 0.058 0.000 1.098 87 N CA 0.956 54.036 53.050 0.050 0.000 0.872 87 N CB 0.257 38.762 38.487 0.031 0.000 0.970 87 N HN 0.463 nan 8.380 nan 0.000 0.467 88 S N -0.299 115.437 115.700 0.059 0.000 2.562 88 S HA 0.338 4.808 4.470 0.000 0.000 0.275 88 S C 0.081 174.712 174.600 0.052 0.000 1.281 88 S CA -0.343 57.890 58.200 0.055 0.000 1.045 88 S CB 1.481 64.740 63.200 0.099 0.000 0.962 88 S HN 0.033 nan 8.310 nan 0.000 0.503 89 T N 2.741 117.287 114.554 -0.013 0.000 2.771 89 T HA 0.478 4.828 4.350 0.000 0.000 0.281 89 T C -0.436 174.282 174.700 0.029 0.000 0.982 89 T CA -0.516 61.594 62.100 0.017 0.000 0.978 89 T CB 0.850 69.672 68.868 -0.077 0.000 0.930 89 T HN 0.333 nan 8.240 nan 0.000 0.447 90 V N 4.000 123.970 119.914 0.092 0.000 2.417 90 V HA 0.521 4.641 4.120 0.000 0.000 0.291 90 V C -0.154 175.964 176.094 0.041 0.000 1.024 90 V CA -0.819 61.532 62.300 0.084 0.000 0.861 90 V CB 1.643 33.523 31.823 0.096 0.000 0.985 90 V HN 0.681 nan 8.190 nan 0.000 0.436 91 V N 3.774 123.698 119.914 0.017 0.000 2.495 91 V HA 0.611 4.731 4.120 0.000 0.000 0.298 91 V C -0.041 176.087 176.094 0.056 0.000 1.031 91 V CA -0.302 61.941 62.300 -0.094 0.000 0.871 91 V CB 2.049 33.813 31.823 -0.098 0.000 0.988 91 V HN 0.971 nan 8.190 nan 0.000 0.432 92 S N 4.401 120.069 115.700 -0.053 0.000 2.519 92 S HA 0.822 5.292 4.470 0.000 0.000 0.309 92 S C -0.611 173.845 174.600 -0.240 0.000 1.100 92 S CA -0.797 57.348 58.200 -0.092 0.000 1.059 92 S CB 1.765 64.924 63.200 -0.070 0.000 1.008 92 S HN 0.831 nan 8.310 nan 0.000 0.478 93 N N 0.376 118.762 118.700 -0.523 0.000 3.355 93 N HA 0.487 5.227 4.740 0.000 0.000 0.238 93 N C -1.936 173.101 175.510 -0.789 0.000 1.466 93 N CA -0.343 52.373 53.050 -0.557 0.000 0.882 93 N CB 1.514 39.781 38.487 -0.365 0.000 1.406 93 N HN 0.499 nan 8.380 nan 0.000 0.500 94 S N 0.032 115.492 115.700 -0.400 0.000 2.542 94 S HA 0.645 5.115 4.470 0.000 0.000 0.293 94 S C -1.572 173.038 174.600 0.016 0.000 1.089 94 S CA -0.651 57.439 58.200 -0.183 0.000 0.961 94 S CB 1.536 64.685 63.200 -0.086 0.000 1.062 94 S HN 0.444 nan 8.310 nan 0.000 0.483 95 E N 1.164 121.476 120.200 0.186 0.000 2.321 95 E HA 0.290 4.640 4.350 0.000 0.000 0.278 95 E C -1.528 175.063 176.600 -0.015 0.000 0.902 95 E CA -0.877 55.603 56.400 0.134 0.000 0.758 95 E CB 2.165 31.970 29.700 0.176 0.000 1.213 95 E HN 0.388 nan 8.360 nan 0.000 0.426 96 L N 4.227 125.307 121.223 -0.239 0.000 2.410 96 L HA 0.135 4.475 4.340 0.000 0.000 0.273 96 L C -0.027 176.564 176.870 -0.465 0.000 1.144 96 L CA 0.573 54.954 54.840 -0.765 0.000 0.863 96 L CB 0.190 41.866 42.059 -0.638 0.000 1.140 96 L HN 0.690 nan 8.230 nan 0.000 0.463 97 I N 4.634 124.891 120.570 -0.521 0.000 3.718 97 I HA 0.236 4.406 4.170 0.000 0.000 0.297 97 I C -0.130 175.783 176.117 -0.339 0.000 1.220 97 I CA 0.325 61.337 61.300 -0.480 0.000 1.381 97 I CB 0.163 37.641 38.000 -0.870 0.000 1.238 97 I HN 0.501 nan 8.210 nan 0.000 0.448 98 L N 0.514 121.561 121.223 -0.293 0.000 2.505 98 L HA 0.397 4.737 4.340 0.000 0.000 0.259 98 L C -1.243 175.547 176.870 -0.132 0.000 0.952 98 L CA -0.259 54.477 54.840 -0.174 0.000 0.840 98 L CB 2.083 44.075 42.059 -0.111 0.000 1.358 98 L HN 0.039 nan 8.230 nan 0.000 0.409 99 N N 4.525 123.170 118.700 -0.093 0.000 2.419 99 N HA 0.565 5.305 4.740 0.000 0.000 0.264 99 N C -0.970 174.531 175.510 -0.015 0.000 1.031 99 N CA -0.608 52.408 53.050 -0.057 0.000 0.951 99 N CB 1.132 39.588 38.487 -0.051 0.000 1.101 99 N HN 0.455 nan 8.380 nan 0.000 0.488 100 L N 1.556 122.793 121.223 0.024 0.000 2.436 100 L HA 0.187 4.527 4.340 0.000 0.000 0.265 100 L C 0.759 177.646 176.870 0.028 0.000 1.168 100 L CA -0.346 54.523 54.840 0.049 0.000 0.815 100 L CB 0.470 42.602 42.059 0.122 0.000 1.109 100 L HN 0.497 nan 8.230 nan 0.000 0.462 101 T N 2.725 117.286 114.554 0.011 0.000 2.928 101 T HA 0.098 4.448 4.350 0.000 0.000 0.305 101 T C -2.234 172.471 174.700 0.007 0.000 1.035 101 T CA -0.704 61.394 62.100 -0.003 0.000 1.145 101 T CB 0.348 69.200 68.868 -0.027 0.000 0.963 101 T HN 0.346 nan 8.240 nan 0.000 0.545 102 P HA 0.094 nan 4.420 nan 0.000 0.261 102 P C 0.080 177.387 177.300 0.011 0.000 1.183 102 P CA -0.097 63.015 63.100 0.019 0.000 0.761 102 P CB 0.280 31.989 31.700 0.015 0.000 0.785 103 I N 2.593 123.178 120.570 0.025 0.000 2.556 103 I HA 0.340 4.510 4.170 0.000 0.000 0.284 103 I C 0.180 176.306 176.117 0.014 0.000 1.114 103 I CA 0.333 61.640 61.300 0.012 0.000 1.418 103 I CB 0.371 38.388 38.000 0.028 0.000 1.394 103 I HN 0.385 nan 8.210 nan 0.000 0.552 104 A N 5.849 128.671 122.820 0.004 0.000 2.507 104 A HA 0.415 4.735 4.320 0.000 0.000 0.284 104 A C 0.051 177.644 177.584 0.016 0.000 1.281 104 A CA -0.716 51.329 52.037 0.012 0.000 0.744 104 A CB 0.627 19.631 19.000 0.008 0.000 1.332 104 A HN 0.720 nan 8.150 nan 0.000 0.454 105 L N 0.345 121.581 121.223 0.020 0.000 1.994 105 L HA 0.183 4.523 4.340 0.000 0.000 0.208 105 L C 1.507 178.399 176.870 0.037 0.000 1.071 105 L CA 2.587 57.442 54.840 0.026 0.000 0.745 105 L CB -0.933 41.140 42.059 0.023 0.000 0.892 105 L HN 0.863 nan 8.230 nan 0.000 0.431 106 A N -1.718 121.124 122.820 0.038 0.000 2.366 106 A HA 0.144 4.464 4.320 0.000 0.000 0.249 106 A C -0.613 177.021 177.584 0.084 0.000 1.084 106 A CA -0.234 51.840 52.037 0.062 0.000 0.794 106 A CB -0.456 18.573 19.000 0.049 0.000 1.034 106 A HN 0.367 nan 8.150 nan 0.000 0.491 107 Y N 0.599 120.890 120.300 -0.015 0.000 2.336 107 Y HA 0.486 5.036 4.550 0.000 0.000 0.331 107 Y C 0.633 176.525 175.900 -0.014 0.000 1.211 107 Y CA 1.266 59.354 58.100 -0.021 0.000 1.346 107 Y CB 0.922 39.366 38.460 -0.026 0.000 1.271 107 Y HN 0.777 nan 8.280 nan 0.000 0.538 108 T N 4.841 118.908 114.554 -0.811 0.000 2.889 108 T HA 0.689 5.040 4.350 0.000 0.000 0.315 108 T C -1.955 172.275 174.700 -0.783 0.000 1.291 108 T CA -0.540 61.226 62.100 -0.557 0.000 1.028 108 T CB 0.654 69.376 68.868 -0.244 0.000 1.235 108 T HN 0.613 nan 8.240 nan 0.000 0.491 109 V N 2.164 121.843 119.914 -0.392 0.000 3.114 109 V HA 0.724 4.845 4.120 0.000 0.000 0.308 109 V C -1.027 175.030 176.094 -0.061 0.000 1.168 109 V CA -1.052 61.120 62.300 -0.213 0.000 1.015 109 V CB 2.031 33.826 31.823 -0.045 0.000 1.050 109 V HN 0.930 nan 8.190 nan 0.000 0.433 110 Q N 0.496 120.297 119.800 0.003 0.000 2.389 110 Q HA 0.804 5.144 4.340 0.000 0.000 0.277 110 Q C -1.294 174.760 176.000 0.089 0.000 1.082 110 Q CA -0.561 55.263 55.803 0.035 0.000 0.810 110 Q CB 2.673 31.421 28.738 0.016 0.000 1.374 110 Q HN 0.859 nan 8.270 nan 0.000 0.422 111 S N 1.251 117.004 115.700 0.088 0.000 2.569 111 S HA 0.722 5.192 4.470 0.000 0.000 0.280 111 S C -1.275 173.347 174.600 0.038 0.000 1.111 111 S CA -0.668 57.577 58.200 0.076 0.000 0.887 111 S CB 1.134 64.440 63.200 0.177 0.000 1.095 111 S HN 0.412 nan 8.310 nan 0.000 0.476 112 L N 2.982 124.209 121.223 0.007 0.000 2.436 112 L HA 0.521 4.861 4.340 0.000 0.000 0.268 112 L C -2.598 174.294 176.870 0.038 0.000 0.974 112 L CA -2.091 52.777 54.840 0.046 0.000 0.826 112 L CB 2.859 44.977 42.059 0.097 0.000 1.291 112 L HN 0.388 nan 8.230 nan 0.000 0.406 113 P HA 0.169 nan 4.420 nan 0.000 0.280 113 P C -0.659 176.655 177.300 0.023 0.000 1.244 113 P CA -0.287 62.829 63.100 0.026 0.000 0.784 113 P CB 1.076 32.797 31.700 0.035 0.000 0.913 114 L N 4.951 126.188 121.223 0.023 0.000 2.423 114 L HA 0.306 4.646 4.340 0.000 0.000 0.249 114 L C 0.789 177.844 176.870 0.308 0.000 1.276 114 L CA -0.370 54.548 54.840 0.130 0.000 1.199 114 L CB -1.001 41.046 42.059 -0.021 0.000 1.407 114 L HN 0.304 nan 8.230 nan 0.000 0.410 115 I N -2.656 117.967 120.570 0.089 0.000 2.750 115 I HA 0.608 4.779 4.170 0.000 0.000 0.308 115 I C 1.302 177.137 176.117 -0.470 0.000 1.016 115 I CA -0.809 60.363 61.300 -0.213 0.000 1.098 115 I CB 1.783 39.574 38.000 -0.349 0.000 1.279 115 I HN 0.148 nan 8.210 nan 0.000 0.454 116 A N 2.480 124.459 122.820 -1.403 0.000 2.024 116 A HA -0.122 4.198 4.320 0.000 0.000 0.220 116 A C 2.030 179.257 177.584 -0.594 0.000 1.164 116 A CA 2.374 53.604 52.037 -1.345 0.000 0.643 116 A CB -0.928 16.866 19.000 -2.009 0.000 0.806 116 A HN 0.905 nan 8.150 nan 0.000 0.451 117 T N -1.639 112.643 114.554 -0.453 0.000 3.081 117 T HA 0.040 4.390 4.350 0.000 0.000 0.250 117 T C 1.883 176.473 174.700 -0.183 0.000 1.100 117 T CA 1.039 62.979 62.100 -0.266 0.000 1.038 117 T CB -0.109 68.620 68.868 -0.231 0.000 0.962 117 T HN 0.555 nan 8.240 nan 0.000 0.516 118 Q N 1.846 121.548 119.800 -0.164 0.000 2.050 118 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 118 Q C -1.712 174.223 176.000 -0.109 0.000 0.980 118 Q CA 1.215 56.955 55.803 -0.106 0.000 0.840 118 Q CB -1.025 27.696 28.738 -0.029 0.000 0.898 118 Q HN 0.328 nan 8.270 nan 0.000 0.424 119 P HA 0.139 nan 4.420 nan 0.000 0.276 119 P C -0.672 176.617 177.300 -0.018 0.000 1.253 119 P CA 0.424 63.484 63.100 -0.067 0.000 0.766 119 P CB 1.265 32.959 31.700 -0.009 0.000 0.845 120 A N 3.122 125.939 122.820 -0.004 0.000 1.892 120 A HA -0.215 4.105 4.320 0.000 0.000 0.218 120 A C 1.933 179.551 177.584 0.058 0.000 1.188 120 A CA 1.443 53.489 52.037 0.014 0.000 0.631 120 A CB -1.716 17.294 19.000 0.018 0.000 0.822 120 A HN 0.629 nan 8.150 nan 0.000 0.447 121 W N 0.082 121.386 121.300 0.006 0.000 2.355 121 W HA -0.101 4.559 4.660 0.000 0.000 0.309 121 W C 2.061 178.611 176.519 0.052 0.000 1.206 121 W CA 1.747 59.118 57.345 0.044 0.000 1.284 121 W CB -0.264 29.241 29.460 0.074 0.000 1.145 121 W HN 0.286 nan 8.180 nan 0.000 0.502 122 L N 0.227 121.613 121.223 0.271 0.000 2.046 122 L HA -0.118 4.222 4.340 0.000 0.000 0.208 122 L C 2.428 179.259 176.870 -0.065 0.000 1.077 122 L CA 1.971 56.882 54.840 0.119 0.000 0.747 122 L CB -1.438 40.612 42.059 -0.014 0.000 0.896 122 L HN 0.209 nan 8.230 nan 0.000 0.432 123 G N -0.880 107.864 108.800 -0.093 0.000 2.547 123 G HA2 -0.366 3.594 3.960 0.000 0.000 0.221 123 G HA3 -0.366 3.594 3.960 0.000 0.000 0.221 123 G C 1.425 176.252 174.900 -0.122 0.000 1.140 123 G CA 1.554 46.578 45.100 -0.126 0.000 0.760 123 G HN 0.377 nan 8.290 nan 0.000 0.583 124 T N 1.531 115.986 114.554 -0.166 0.000 2.708 124 T HA -0.100 4.250 4.350 0.000 0.000 0.266 124 T C 2.348 176.977 174.700 -0.119 0.000 1.037 124 T CA 1.179 63.171 62.100 -0.181 0.000 1.146 124 T CB -0.121 68.561 68.868 -0.310 0.000 0.865 124 T HN 0.142 nan 8.240 nan 0.000 0.435 125 I N 1.804 122.311 120.570 -0.105 0.000 2.286 125 I HA -0.068 4.102 4.170 0.000 0.000 0.248 125 I C 2.866 179.095 176.117 0.186 0.000 1.115 125 I CA 0.820 62.165 61.300 0.076 0.000 1.392 125 I CB -1.763 36.343 38.000 0.177 0.000 1.065 125 I HN 0.179 nan 8.210 nan 0.000 0.418 126 A N 0.676 123.545 122.820 0.082 0.000 2.019 126 A HA -0.187 4.133 4.320 0.000 0.000 0.219 126 A C 1.853 179.498 177.584 0.102 0.000 1.164 126 A CA 1.538 53.636 52.037 0.103 0.000 0.644 126 A CB -0.562 18.387 19.000 -0.086 0.000 0.805 126 A HN 0.352 nan 8.150 nan 0.000 0.449 127 D N 0.324 120.735 120.400 0.020 0.000 2.218 127 D HA -0.109 4.531 4.640 0.000 0.000 0.204 127 D C 0.841 177.115 176.300 -0.043 0.000 0.976 127 D CA 0.994 54.986 54.000 -0.013 0.000 0.853 127 D CB -0.319 40.454 40.800 -0.045 0.000 0.939 127 D HN 0.350 nan 8.370 nan 0.000 0.481 128 N N -0.691 117.956 118.700 -0.088 0.000 2.383 128 N HA 0.011 4.751 4.740 0.000 0.000 0.192 128 N C -0.784 174.354 175.510 -0.621 0.000 1.141 128 N CA 0.132 52.992 53.050 -0.317 0.000 0.851 128 N CB 0.204 38.464 38.487 -0.379 0.000 0.976 128 N HN 0.213 nan 8.380 nan 0.000 0.465 129 Y N -1.250 119.076 120.300 0.043 0.000 2.477 129 Y HA 0.328 4.879 4.550 0.000 0.000 0.347 129 Y C 1.290 177.239 175.900 0.082 0.000 0.981 129 Y CA -0.848 57.289 58.100 0.062 0.000 1.033 129 Y CB 1.804 40.319 38.460 0.092 0.000 1.245 129 Y HN -0.204 nan 8.280 nan 0.000 0.455 130 S N 1.034 116.848 115.700 0.190 0.000 2.377 130 S HA 0.069 4.539 4.470 0.000 0.000 0.223 130 S C 0.196 174.911 174.600 0.192 0.000 1.030 130 S CA 0.823 59.110 58.200 0.145 0.000 0.970 130 S CB 0.051 63.290 63.200 0.064 0.000 0.830 130 S HN 0.456 nan 8.310 nan 0.000 0.473 131 K N 0.265 120.767 120.400 0.169 0.000 2.400 131 K HA 0.467 4.787 4.320 0.000 0.000 0.246 131 K C -1.184 175.609 176.600 0.322 0.000 0.995 131 K CA -0.798 55.584 56.287 0.157 0.000 0.840 131 K CB 2.336 34.804 32.500 -0.054 0.000 1.293 131 K HN 0.399 nan 8.250 nan 0.000 0.445 132 W N 0.165 121.672 121.300 0.344 0.000 3.005 132 W HA 0.541 5.201 4.660 0.000 0.000 0.343 132 W C -1.662 175.034 176.519 0.295 0.000 1.243 132 W CA -0.925 56.599 57.345 0.299 0.000 1.186 132 W CB 1.025 30.485 29.460 -0.000 0.000 1.453 132 W HN 0.711 nan 8.180 nan 0.000 0.575 133 R N 0.258 120.926 120.500 0.279 0.000 2.594 133 R HA 0.419 4.759 4.340 0.000 0.000 0.265 133 R C -1.946 174.523 176.300 0.282 0.000 1.070 133 R CA -0.724 55.354 56.100 -0.037 0.000 0.909 133 R CB 1.030 31.052 30.300 -0.464 0.000 1.243 133 R HN 0.519 nan 8.270 nan 0.000 0.455 134 W N 2.508 124.102 121.300 0.491 0.000 2.303 134 W HA 0.216 4.876 4.660 0.000 0.000 0.318 134 W C 1.080 177.716 176.519 0.195 0.000 1.362 134 W CA -0.731 56.840 57.345 0.376 0.000 1.234 134 W CB 1.341 31.052 29.460 0.417 0.000 1.248 134 W HN 0.348 nan 8.180 nan 0.000 0.546 135 V N 2.603 122.772 119.914 0.425 0.000 2.599 135 V HA -0.041 4.079 4.120 0.000 0.000 0.245 135 V C 0.679 176.883 176.094 0.183 0.000 1.046 135 V CA 1.331 63.765 62.300 0.224 0.000 1.065 135 V CB -0.079 31.853 31.823 0.183 0.000 0.703 135 V HN 0.579 nan 8.190 nan 0.000 0.464 136 S N -0.777 115.058 115.700 0.225 0.000 2.542 136 S HA 0.649 5.119 4.470 0.000 0.000 0.276 136 S C -1.369 173.265 174.600 0.056 0.000 1.148 136 S CA -0.547 57.719 58.200 0.110 0.000 0.886 136 S CB 2.052 65.289 63.200 0.061 0.000 1.109 136 S HN 0.092 nan 8.310 nan 0.000 0.458 137 L N 2.149 123.325 121.223 -0.079 0.000 2.491 137 L HA 0.611 4.951 4.340 0.000 0.000 0.267 137 L C -0.871 175.875 176.870 -0.207 0.000 0.971 137 L CA -0.436 54.234 54.840 -0.284 0.000 0.857 137 L CB 1.744 43.404 42.059 -0.665 0.000 1.226 137 L HN 0.971 nan 8.230 nan 0.000 0.408 138 R N 5.302 125.709 120.500 -0.155 0.000 2.393 138 R HA 0.607 4.947 4.340 0.000 0.000 0.315 138 R C -1.330 174.931 176.300 -0.065 0.000 0.952 138 R CA -0.533 55.525 56.100 -0.069 0.000 0.842 138 R CB 1.308 31.583 30.300 -0.041 0.000 1.163 138 R HN 0.580 nan 8.270 nan 0.000 0.450 139 I N 6.339 126.882 120.570 -0.045 0.000 2.315 139 I HA 0.292 4.462 4.170 0.000 0.000 0.291 139 I C -0.118 176.094 176.117 0.160 0.000 1.006 139 I CA -0.333 60.990 61.300 0.037 0.000 1.265 139 I CB 1.317 39.294 38.000 -0.039 0.000 1.387 139 I HN 0.481 nan 8.210 nan 0.000 0.475 140 I N 6.319 127.025 120.570 0.227 0.000 2.474 140 I HA 0.302 4.472 4.170 0.000 0.000 0.294 140 I C -0.865 175.415 176.117 0.272 0.000 1.005 140 I CA -0.903 60.520 61.300 0.205 0.000 1.113 140 I CB 1.788 39.853 38.000 0.109 0.000 1.289 140 I HN 0.427 nan 8.210 nan 0.000 0.436 141 Y N 4.736 125.055 120.300 0.032 0.000 2.361 141 Y HA 0.515 5.065 4.550 0.000 0.000 0.332 141 Y C -0.097 175.825 175.900 0.036 0.000 1.101 141 Y CA -0.271 57.843 58.100 0.023 0.000 1.137 141 Y CB 1.674 40.017 38.460 -0.195 0.000 1.207 141 Y HN 0.483 nan 8.280 nan 0.000 0.463 142 S N 8.637 124.017 115.700 -0.533 0.000 2.756 142 S HA 0.498 4.968 4.470 0.000 0.000 0.303 142 S C -3.001 171.230 174.600 -0.616 0.000 1.135 142 S CA -1.761 56.220 58.200 -0.365 0.000 1.066 142 S CB 0.806 64.003 63.200 -0.005 0.000 1.008 142 S HN 0.542 nan 8.310 nan 0.000 0.482 143 P HA 0.272 nan 4.420 nan 0.000 0.272 143 P C -0.670 176.625 177.300 -0.009 0.000 1.223 143 P CA -0.205 62.833 63.100 -0.103 0.000 0.784 143 P CB 0.577 32.413 31.700 0.227 0.000 0.923 144 K N 0.253 120.682 120.400 0.048 0.000 2.684 144 K HA 0.263 4.584 4.320 0.000 0.000 0.189 144 K C -0.539 176.103 176.600 0.070 0.000 1.154 144 K CA -0.447 55.865 56.287 0.043 0.000 1.109 144 K CB -0.714 31.796 32.500 0.017 0.000 0.826 144 K HN 0.552 nan 8.250 nan 0.000 0.501 145 C N -0.316 119.056 119.300 0.120 0.000 2.889 145 C HA 0.724 5.184 4.460 0.000 0.000 0.307 145 C C -2.710 172.359 174.990 0.132 0.000 1.251 145 C CA -2.138 56.953 59.018 0.121 0.000 1.593 145 C CB 2.043 29.875 27.740 0.153 0.000 2.104 145 C HN 0.187 nan 8.230 nan 0.000 0.476 146 P HA 0.165 nan 4.420 nan 0.000 0.272 146 P C 0.939 178.222 177.300 -0.029 0.000 1.240 146 P CA 0.383 63.491 63.100 0.014 0.000 0.791 146 P CB 0.558 32.249 31.700 -0.015 0.000 0.978 147 T N -3.713 110.716 114.554 -0.208 0.000 3.155 147 T HA -0.078 4.272 4.350 0.000 0.000 0.264 147 T C 1.134 175.529 174.700 -0.509 0.000 1.160 147 T CA 1.338 63.018 62.100 -0.700 0.000 1.075 147 T CB -1.488 66.983 68.868 -0.662 0.000 0.921 147 T HN 0.525 nan 8.240 nan 0.000 0.533 148 T N -1.266 113.171 114.554 -0.194 0.000 3.107 148 T HA 0.128 4.478 4.350 0.000 0.000 0.249 148 T C 0.624 175.321 174.700 -0.004 0.000 1.096 148 T CA -0.292 61.754 62.100 -0.090 0.000 1.012 148 T CB -0.458 68.381 68.868 -0.048 0.000 0.977 148 T HN 0.341 nan 8.240 nan 0.000 0.527 149 T N 3.949 118.537 114.554 0.056 0.000 2.737 149 T HA 0.434 4.784 4.350 0.000 0.000 0.296 149 T C 0.638 175.456 174.700 0.197 0.000 0.922 149 T CA -0.569 61.614 62.100 0.138 0.000 1.079 149 T CB 0.851 69.831 68.868 0.187 0.000 0.892 149 T HN 0.565 nan 8.240 nan 0.000 0.514 150 S N 2.725 118.501 115.700 0.127 0.000 2.645 150 S HA 0.823 5.293 4.470 0.000 0.000 0.266 150 S C 0.676 175.335 174.600 0.099 0.000 1.258 150 S CA -0.069 58.203 58.200 0.119 0.000 0.990 150 S CB 0.835 64.078 63.200 0.073 0.000 0.967 150 S HN 1.474 nan 8.310 nan 0.000 0.556 151 G N -0.362 108.479 108.800 0.067 0.000 2.434 151 G HA2 0.287 4.247 3.960 0.000 0.000 0.671 151 G HA3 0.287 4.247 3.960 0.000 0.000 0.671 151 G C -0.826 174.056 174.900 -0.029 0.000 1.280 151 G CA -0.468 44.644 45.100 0.021 0.000 0.975 151 G HN 1.226 nan 8.290 nan 0.000 0.510 152 T N -0.450 114.051 114.554 -0.087 0.000 2.952 152 T HA 0.624 4.974 4.350 0.000 0.000 0.305 152 T C -0.410 174.104 174.700 -0.310 0.000 1.064 152 T CA -0.385 61.593 62.100 -0.203 0.000 1.008 152 T CB 2.079 70.846 68.868 -0.170 0.000 1.078 152 T HN 1.121 nan 8.240 nan 0.000 0.459 153 V N 2.019 121.558 119.914 -0.626 0.000 2.581 153 V HA 0.934 5.054 4.120 0.000 0.000 0.303 153 V C -0.070 175.293 176.094 -1.219 0.000 1.041 153 V CA -0.643 61.186 62.300 -0.785 0.000 0.907 153 V CB 1.538 32.889 31.823 -0.787 0.000 0.994 153 V HN 1.148 nan 8.190 nan 0.000 0.442 154 A N 5.486 127.927 122.820 -0.632 0.000 2.498 154 A HA 0.982 5.302 4.320 0.000 0.000 0.298 154 A C -0.973 176.550 177.584 -0.102 0.000 1.075 154 A CA -0.693 51.106 52.037 -0.397 0.000 0.714 154 A CB 1.948 20.827 19.000 -0.201 0.000 1.299 154 A HN 0.751 nan 8.150 nan 0.000 0.407 155 M N 0.651 120.272 119.600 0.035 0.000 2.572 155 M HA 0.636 5.116 4.480 0.000 0.000 0.299 155 M C -0.629 175.710 176.300 0.065 0.000 1.205 155 M CA -0.532 54.822 55.300 0.090 0.000 0.876 155 M CB 2.337 35.019 32.600 0.137 0.000 1.728 155 M HN 1.174 nan 8.290 nan 0.000 0.458 156 C N 0.025 119.374 119.300 0.081 0.000 3.295 156 C HA 0.820 5.280 4.460 0.000 0.000 0.341 156 C C -1.741 173.295 174.990 0.077 0.000 1.418 156 C CA -1.140 57.924 59.018 0.077 0.000 1.240 156 C CB 0.952 28.764 27.740 0.120 0.000 1.562 156 C HN 0.950 nan 8.230 nan 0.000 0.457 157 L N 2.461 123.741 121.223 0.095 0.000 2.362 157 L HA 0.830 5.170 4.340 0.000 0.000 0.271 157 L C 0.279 177.134 176.870 -0.025 0.000 1.002 157 L CA -0.108 54.720 54.840 -0.020 0.000 0.818 157 L CB 2.132 44.204 42.059 0.022 0.000 1.298 157 L HN 1.058 nan 8.230 nan 0.000 0.420 158 S N -0.064 115.479 115.700 -0.262 0.000 2.632 158 S HA 0.646 5.116 4.470 0.000 0.000 0.289 158 S C -0.817 173.463 174.600 -0.534 0.000 1.115 158 S CA -0.603 57.516 58.200 -0.136 0.000 0.889 158 S CB 1.592 64.938 63.200 0.243 0.000 1.116 158 S HN 0.498 nan 8.310 nan 0.000 0.486 159 Y N -0.580 119.794 120.300 0.124 0.000 2.721 159 Y HA 0.495 5.045 4.550 0.000 0.000 0.251 159 Y C -0.193 175.759 175.900 0.087 0.000 1.136 159 Y CA -0.615 57.541 58.100 0.092 0.000 1.142 159 Y CB 0.855 39.374 38.460 0.099 0.000 1.212 159 Y HN 0.714 nan 8.280 nan 0.000 0.565 160 D N 0.085 120.586 120.400 0.168 0.000 2.616 160 D HA 0.232 4.872 4.640 0.000 0.000 0.238 160 D C 0.614 176.959 176.300 0.076 0.000 1.354 160 D CA -0.308 53.772 54.000 0.132 0.000 0.970 160 D CB 1.308 42.191 40.800 0.139 0.000 1.369 160 D HN -0.074 nan 8.370 nan 0.000 0.585 161 R N 2.049 122.576 120.500 0.045 0.000 2.341 161 R HA -0.040 4.300 4.340 0.000 0.000 0.213 161 R C 1.251 177.491 176.300 -0.099 0.000 1.082 161 R CA 0.314 56.413 56.100 -0.001 0.000 1.017 161 R CB -0.428 29.871 30.300 -0.001 0.000 0.860 161 R HN 0.543 nan 8.270 nan 0.000 0.473 162 N N 0.832 119.453 118.700 -0.132 0.000 2.353 162 N HA -0.061 4.679 4.740 0.000 0.000 0.185 162 N C -0.563 174.915 175.510 -0.054 0.000 1.098 162 N CA -0.150 52.778 53.050 -0.203 0.000 0.872 162 N CB 0.385 38.705 38.487 -0.278 0.000 0.970 162 N HN 0.027 nan 8.380 nan 0.000 0.467 163 D N 0.553 120.956 120.400 0.005 0.000 2.368 163 D HA 0.115 4.756 4.640 0.000 0.000 0.240 163 D C 0.244 176.549 176.300 0.008 0.000 1.169 163 D CA 0.189 54.206 54.000 0.030 0.000 0.906 163 D CB 1.246 42.086 40.800 0.068 0.000 1.187 163 D HN 0.066 nan 8.370 nan 0.000 0.435 164 V N 0.177 120.088 119.914 -0.006 0.000 2.481 164 V HA 0.608 4.728 4.120 0.000 0.000 0.286 164 V C 0.652 176.704 176.094 -0.072 0.000 1.042 164 V CA -0.914 61.373 62.300 -0.022 0.000 0.928 164 V CB 1.132 32.946 31.823 -0.015 0.000 0.986 164 V HN 0.645 nan 8.190 nan 0.000 0.462 165 A N 6.357 129.127 122.820 -0.084 0.000 2.466 165 A HA 0.589 4.909 4.320 0.000 0.000 0.238 165 A C -1.723 175.763 177.584 -0.164 0.000 1.074 165 A CA -0.829 51.078 52.037 -0.217 0.000 0.774 165 A CB -0.517 18.437 19.000 -0.077 0.000 1.015 165 A HN 0.821 nan 8.150 nan 0.000 0.498 166 P HA 0.058 nan 4.420 nan 0.000 0.263 166 P C 0.724 178.021 177.300 -0.005 0.000 1.195 166 P CA 0.626 63.669 63.100 -0.095 0.000 0.762 166 P CB 0.593 32.260 31.700 -0.055 0.000 0.799 167 G N 1.979 110.718 108.800 -0.102 0.000 2.880 167 G HA2 0.121 4.081 3.960 0.000 0.000 0.209 167 G HA3 0.121 4.081 3.960 0.000 0.000 0.209 167 G C 0.309 174.895 174.900 -0.524 0.000 1.157 167 G CA 0.285 45.308 45.100 -0.129 0.000 0.779 167 G HN 0.725 nan 8.290 nan 0.000 0.539 168 S N -2.223 113.012 115.700 -0.775 0.000 2.615 168 S HA 0.427 4.897 4.470 0.000 0.000 0.269 168 S C 0.413 174.551 174.600 -0.770 0.000 1.161 168 S CA -0.726 56.790 58.200 -1.140 0.000 0.817 168 S CB 1.796 64.688 63.200 -0.514 0.000 1.131 168 S HN 0.009 nan 8.310 nan 0.000 0.467 169 R N -0.034 120.163 120.500 -0.506 0.000 2.148 169 R HA 0.066 4.407 4.340 0.000 0.000 0.227 169 R C 1.572 177.803 176.300 -0.115 0.000 1.103 169 R CA 1.411 57.432 56.100 -0.130 0.000 0.983 169 R CB -0.593 29.697 30.300 -0.017 0.000 0.874 169 R HN 0.580 nan 8.270 nan 0.000 0.451 170 V N 0.702 120.530 119.914 -0.144 0.000 2.379 170 V HA -0.226 3.894 4.120 0.000 0.000 0.245 170 V C 2.181 178.226 176.094 -0.082 0.000 1.044 170 V CA 1.673 63.916 62.300 -0.094 0.000 1.036 170 V CB -0.393 31.377 31.823 -0.089 0.000 0.664 170 V HN 0.418 nan 8.190 nan 0.000 0.453 171 Q N -0.501 119.231 119.800 -0.114 0.000 2.050 171 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 171 Q C 2.353 178.324 176.000 -0.048 0.000 0.980 171 Q CA 1.879 57.632 55.803 -0.083 0.000 0.840 171 Q CB -0.271 28.399 28.738 -0.113 0.000 0.898 171 Q HN 0.586 nan 8.270 nan 0.000 0.424 172 L N 0.363 121.557 121.223 -0.049 0.000 2.046 172 L HA -0.197 4.143 4.340 0.000 0.000 0.208 172 L C 2.194 179.070 176.870 0.010 0.000 1.077 172 L CA 1.256 56.099 54.840 0.005 0.000 0.747 172 L CB -0.145 41.942 42.059 0.047 0.000 0.896 172 L HN 0.101 nan 8.230 nan 0.000 0.432 173 S N -0.557 115.135 115.700 -0.013 0.000 2.419 173 S HA -0.207 4.263 4.470 0.000 0.000 0.233 173 S C 1.742 176.344 174.600 0.003 0.000 1.016 173 S CA 1.250 59.442 58.200 -0.012 0.000 0.974 173 S CB -0.189 62.994 63.200 -0.028 0.000 0.786 173 S HN 0.567 nan 8.310 nan 0.000 0.492 174 Q N 0.615 120.419 119.800 0.008 0.000 2.245 174 Q HA 0.041 4.381 4.340 0.000 0.000 0.201 174 Q C 0.461 176.496 176.000 0.059 0.000 0.955 174 Q CA 0.585 56.403 55.803 0.024 0.000 0.870 174 Q CB -0.202 28.545 28.738 0.016 0.000 0.945 174 Q HN 0.364 nan 8.270 nan 0.000 0.461 175 T N 0.541 115.138 114.554 0.071 0.000 2.860 175 T HA -0.026 4.324 4.350 0.000 0.000 0.299 175 T C -0.343 174.457 174.700 0.167 0.000 1.045 175 T CA -0.422 61.757 62.100 0.131 0.000 1.071 175 T CB 0.262 69.207 68.868 0.129 0.000 0.985 175 T HN 0.075 nan 8.240 nan 0.000 0.537 176 Y N 2.784 123.148 120.300 0.108 0.000 2.805 176 Y HA -0.026 4.524 4.550 0.000 0.000 0.331 176 Y C 1.287 177.243 175.900 0.093 0.000 1.241 176 Y CA 0.362 58.532 58.100 0.116 0.000 1.546 176 Y CB 0.048 38.632 38.460 0.206 0.000 1.248 176 Y HN 0.623 nan 8.280 nan 0.000 0.559 177 K N 1.459 121.519 120.400 -0.567 0.000 3.472 177 K HA -0.223 4.097 4.320 0.000 0.000 0.315 177 K C 0.032 176.508 176.600 -0.206 0.000 1.320 177 K CA 0.905 56.899 56.287 -0.489 0.000 0.962 177 K CB -1.935 30.235 32.500 -0.550 0.000 1.251 177 K HN 0.804 nan 8.250 nan 0.000 0.443 178 A N 1.251 124.011 122.820 -0.101 0.000 2.567 178 A HA 0.324 4.644 4.320 0.000 0.000 0.240 178 A C 0.378 177.932 177.584 -0.051 0.000 1.053 178 A CA 0.519 52.532 52.037 -0.040 0.000 0.755 178 A CB 0.019 19.013 19.000 -0.010 0.000 0.978 178 A HN 0.379 nan 8.150 nan 0.000 0.507 179 I N 3.084 123.648 120.570 -0.009 0.000 2.499 179 I HA 0.311 4.481 4.170 0.000 0.000 0.288 179 I C -0.921 175.245 176.117 0.083 0.000 1.048 179 I CA -0.541 60.780 61.300 0.036 0.000 1.062 179 I CB 1.329 39.342 38.000 0.021 0.000 1.238 179 I HN 0.721 nan 8.210 nan 0.000 0.426 180 N N 7.836 126.544 118.700 0.014 0.000 2.405 180 N HA 0.674 5.414 4.740 0.000 0.000 0.299 180 N C -1.561 173.919 175.510 -0.050 0.000 1.075 180 N CA -0.210 52.739 53.050 -0.168 0.000 0.884 180 N CB 2.070 40.476 38.487 -0.136 0.000 1.194 180 N HN 0.445 nan 8.380 nan 0.000 0.491 181 F N -1.314 118.532 119.950 -0.174 0.000 2.703 181 F HA 0.528 5.055 4.527 0.000 0.000 0.308 181 F C -3.171 172.480 175.800 -0.248 0.000 1.126 181 F CA -2.350 55.523 58.000 -0.212 0.000 0.959 181 F CB 0.375 39.223 39.000 -0.253 0.000 1.297 181 F HN 0.216 nan 8.300 nan 0.000 0.441 182 P HA 0.202 nan 4.420 nan 0.000 0.271 182 P C -2.000 175.210 177.300 -0.149 0.000 1.218 182 P CA -1.156 61.778 63.100 -0.278 0.000 0.780 182 P CB 0.549 31.794 31.700 -0.759 0.000 0.901 183 P HA -0.161 nan 4.420 nan 0.000 0.222 183 P C 0.859 178.369 177.300 0.350 0.000 1.147 183 P CA 1.557 64.782 63.100 0.209 0.000 0.790 183 P CB -0.333 31.485 31.700 0.197 0.000 0.780 184 Y N -1.229 119.242 120.300 0.285 0.000 2.511 184 Y HA 0.582 5.132 4.550 0.000 0.000 0.279 184 Y C 1.046 177.157 175.900 0.353 0.000 1.157 184 Y CA -1.100 57.166 58.100 0.277 0.000 1.300 184 Y CB -1.096 37.483 38.460 0.198 0.000 1.052 184 Y HN -0.126 nan 8.280 nan 0.000 0.529 185 A N 0.473 123.315 122.820 0.035 0.000 2.257 185 A HA 0.669 4.989 4.320 0.000 0.000 0.289 185 A C 1.484 179.129 177.584 0.101 0.000 1.095 185 A CA 0.080 52.141 52.037 0.040 0.000 0.836 185 A CB -0.159 18.730 19.000 -0.185 0.000 1.111 185 A HN 1.014 nan 8.150 nan 0.000 0.497 186 G N -1.769 106.959 108.800 -0.121 0.000 2.253 186 G HA2 -0.274 3.686 3.960 0.000 0.000 0.209 186 G HA3 -0.274 3.686 3.960 0.000 0.000 0.209 186 G C 0.814 175.646 174.900 -0.113 0.000 0.997 186 G CA 1.057 46.105 45.100 -0.087 0.000 0.640 186 G HN 1.633 nan 8.290 nan 0.000 0.496 187 Y N 0.314 120.631 120.300 0.029 0.000 2.224 187 Y HA 0.165 4.715 4.550 0.000 0.000 0.289 187 Y C 1.953 177.846 175.900 -0.012 0.000 1.146 187 Y CA 1.232 59.333 58.100 0.001 0.000 1.182 187 Y CB -0.468 38.006 38.460 0.023 0.000 0.983 187 Y HN 0.154 nan 8.280 nan 0.000 0.524 188 D N 0.845 120.972 120.400 -0.455 0.000 2.263 188 D HA -0.061 4.579 4.640 0.000 0.000 0.208 188 D C 1.804 178.028 176.300 -0.126 0.000 0.971 188 D CA 1.399 55.269 54.000 -0.217 0.000 0.867 188 D CB -0.323 40.288 40.800 -0.314 0.000 0.929 188 D HN 0.586 nan 8.370 nan 0.000 0.492 189 G N -0.291 108.426 108.800 -0.138 0.000 3.518 189 G HA2 0.279 4.239 3.960 0.000 0.000 0.273 189 G HA3 0.279 4.239 3.960 0.000 0.000 0.273 189 G C 1.420 176.256 174.900 -0.108 0.000 1.199 189 G CA 0.437 45.471 45.100 -0.110 0.000 0.899 189 G HN 0.189 nan 8.290 nan 0.000 0.533 190 A N 1.001 123.770 122.820 -0.084 0.000 1.986 190 A HA 0.058 4.378 4.320 0.000 0.000 0.220 190 A C 2.717 180.225 177.584 -0.126 0.000 1.171 190 A CA 2.191 54.169 52.037 -0.100 0.000 0.640 190 A CB -0.447 18.516 19.000 -0.061 0.000 0.811 190 A HN 0.828 nan 8.150 nan 0.000 0.451 191 A N -0.443 122.311 122.820 -0.110 0.000 2.024 191 A HA -0.114 4.206 4.320 0.000 0.000 0.220 191 A C 2.078 179.573 177.584 -0.148 0.000 1.164 191 A CA 1.403 53.371 52.037 -0.116 0.000 0.643 191 A CB -0.582 18.361 19.000 -0.096 0.000 0.806 191 A HN 0.630 nan 8.150 nan 0.000 0.451 192 I N -0.997 119.466 120.570 -0.178 0.000 2.454 192 I HA -0.192 3.978 4.170 0.000 0.000 0.254 192 I C 2.176 178.167 176.117 -0.210 0.000 1.156 192 I CA 1.035 62.198 61.300 -0.228 0.000 1.433 192 I CB 0.053 37.876 38.000 -0.295 0.000 1.082 192 I HN 0.375 nan 8.210 nan 0.000 0.432 193 L N 0.029 121.127 121.223 -0.208 0.000 2.221 193 L HA -0.039 4.301 4.340 0.000 0.000 0.202 193 L C 1.611 178.362 176.870 -0.199 0.000 1.074 193 L CA 1.439 56.139 54.840 -0.234 0.000 0.795 193 L CB -0.448 41.401 42.059 -0.349 0.000 0.960 193 L HN 0.294 nan 8.230 nan 0.000 0.458 194 N N -0.896 117.700 118.700 -0.174 0.000 2.463 194 N HA -0.050 4.690 4.740 0.000 0.000 0.181 194 N C 0.349 175.789 175.510 -0.116 0.000 1.078 194 N CA 0.676 53.642 53.050 -0.140 0.000 0.902 194 N CB 0.343 38.758 38.487 -0.121 0.000 0.970 194 N HN 0.408 nan 8.380 nan 0.000 0.451 195 T N -3.506 110.976 114.554 -0.120 0.000 2.716 195 T HA 0.248 4.598 4.350 0.000 0.000 0.286 195 T C -0.726 173.906 174.700 -0.113 0.000 1.052 195 T CA -0.862 61.176 62.100 -0.102 0.000 1.024 195 T CB 1.649 70.464 68.868 -0.089 0.000 1.349 195 T HN -0.229 nan 8.240 nan 0.000 0.525 196 D N 0.530 120.872 120.400 -0.097 0.000 2.358 196 D HA 0.270 4.910 4.640 0.000 0.000 0.224 196 D C 0.471 176.707 176.300 -0.107 0.000 1.123 196 D CA 0.084 54.023 54.000 -0.100 0.000 0.833 196 D CB 0.397 41.150 40.800 -0.078 0.000 0.946 196 D HN 0.294 nan 8.370 nan 0.000 0.505 197 V N 0.595 120.441 119.914 -0.113 0.000 2.904 197 V HA 0.224 4.344 4.120 0.000 0.000 0.305 197 V C 0.826 176.823 176.094 -0.162 0.000 1.067 197 V CA -0.130 62.102 62.300 -0.114 0.000 1.044 197 V CB 1.799 33.566 31.823 -0.094 0.000 1.050 197 V HN -0.047 nan 8.190 nan 0.000 0.475 198 T N 3.616 118.075 114.554 -0.159 0.000 3.155 198 T HA 0.391 4.741 4.350 0.000 0.000 0.384 198 T C -2.441 172.168 174.700 -0.152 0.000 1.351 198 T CA -0.745 61.217 62.100 -0.230 0.000 1.198 198 T CB 0.817 69.547 68.868 -0.230 0.000 1.106 198 T HN 0.507 nan 8.240 nan 0.000 0.564 199 P HA 0.178 nan 4.420 nan 0.000 0.272 199 P C 1.235 178.515 177.300 -0.034 0.000 1.223 199 P CA -0.396 62.653 63.100 -0.084 0.000 0.784 199 P CB 0.576 32.220 31.700 -0.092 0.000 0.923 200 T N -3.174 111.371 114.554 -0.016 0.000 3.055 200 T HA -0.079 4.271 4.350 0.000 0.000 0.265 200 T C 1.225 175.926 174.700 0.001 0.000 1.111 200 T CA 0.971 63.080 62.100 0.014 0.000 1.118 200 T CB -0.671 68.194 68.868 -0.006 0.000 0.909 200 T HN 0.402 nan 8.240 nan 0.000 0.501 201 S N 0.563 116.243 115.700 -0.034 0.000 2.575 201 S HA 0.621 5.091 4.470 0.000 0.000 0.215 201 S C 0.855 175.412 174.600 -0.072 0.000 0.966 201 S CA -0.415 57.743 58.200 -0.070 0.000 0.911 201 S CB -0.206 62.929 63.200 -0.108 0.000 0.780 201 S HN 0.726 nan 8.310 nan 0.000 0.514 202 A N 1.604 124.418 122.820 -0.010 0.000 2.340 202 A HA 0.700 5.020 4.320 0.000 0.000 0.268 202 A C -0.115 177.544 177.584 0.125 0.000 1.100 202 A CA -0.648 51.401 52.037 0.020 0.000 0.803 202 A CB 0.139 19.115 19.000 -0.040 0.000 1.043 202 A HN 0.535 nan 8.150 nan 0.000 0.488 203 I N 2.937 123.522 120.570 0.025 0.000 2.328 203 I HA 0.475 4.645 4.170 0.000 0.000 0.287 203 I C -0.762 175.364 176.117 0.014 0.000 1.012 203 I CA -0.201 61.004 61.300 -0.159 0.000 1.195 203 I CB 0.404 38.067 38.000 -0.561 0.000 1.350 203 I HN 0.778 nan 8.210 nan 0.000 0.464 204 Y N 4.235 124.436 120.300 -0.165 0.000 2.725 204 Y HA 0.797 5.347 4.550 0.000 0.000 0.333 204 Y C -1.709 174.144 175.900 -0.078 0.000 1.242 204 Y CA -1.402 56.642 58.100 -0.095 0.000 1.059 204 Y CB 1.014 39.426 38.460 -0.081 0.000 1.306 204 Y HN 0.033 nan 8.280 nan 0.000 0.454 205 V N 1.949 121.856 119.914 -0.011 0.000 2.686 205 V HA 0.385 4.505 4.120 0.000 0.000 0.306 205 V C -1.379 174.726 176.094 0.018 0.000 1.065 205 V CA -0.714 61.521 62.300 -0.109 0.000 0.894 205 V CB 1.775 33.544 31.823 -0.090 0.000 1.004 205 V HN 0.774 nan 8.190 nan 0.000 0.424 206 D N 2.728 123.133 120.400 0.009 0.000 2.193 206 D HA 0.467 5.107 4.640 0.000 0.000 0.244 206 D C -0.298 176.014 176.300 0.020 0.000 1.064 206 D CA -0.092 53.936 54.000 0.046 0.000 0.845 206 D CB 2.336 43.195 40.800 0.098 0.000 1.148 206 D HN 0.243 nan 8.370 nan 0.000 0.464 207 V N 2.905 122.827 119.914 0.014 0.000 2.583 207 V HA 0.040 4.160 4.120 0.000 0.000 0.287 207 V C 0.570 176.725 176.094 0.101 0.000 1.051 207 V CA -0.673 61.687 62.300 0.101 0.000 1.010 207 V CB 1.183 33.056 31.823 0.083 0.000 0.988 207 V HN 0.476 nan 8.190 nan 0.000 0.478 208 D N 4.572 125.082 120.400 0.184 0.000 2.671 208 D HA 0.003 4.643 4.640 0.000 0.000 0.228 208 D C 1.135 177.220 176.300 -0.358 0.000 1.102 208 D CA -0.225 53.785 54.000 0.017 0.000 1.044 208 D CB 0.728 41.592 40.800 0.107 0.000 1.113 208 D HN 0.215 nan 8.370 nan 0.000 0.480 209 V N 1.633 121.289 119.914 -0.430 0.000 2.636 209 V HA -0.291 3.829 4.120 0.000 0.000 0.258 209 V C 2.537 178.137 176.094 -0.824 0.000 1.092 209 V CA 2.455 64.262 62.300 -0.821 0.000 1.110 209 V CB -0.868 30.857 31.823 -0.162 0.000 0.685 209 V HN 0.666 nan 8.190 nan 0.000 0.481 210 T N -2.675 111.606 114.554 -0.454 0.000 3.129 210 T HA 0.045 4.395 4.350 0.000 0.000 0.251 210 T C 1.246 175.788 174.700 -0.264 0.000 1.117 210 T CA 0.141 62.066 62.100 -0.291 0.000 1.034 210 T CB -0.128 68.641 68.868 -0.166 0.000 0.968 210 T HN 0.490 nan 8.240 nan 0.000 0.526 211 R N 0.466 120.759 120.500 -0.345 0.000 2.700 211 R HA 0.350 4.690 4.340 0.000 0.000 0.377 211 R C -0.927 175.351 176.300 -0.035 0.000 1.130 211 R CA -0.480 55.506 56.100 -0.191 0.000 1.055 211 R CB 0.098 30.277 30.300 -0.203 0.000 1.387 211 R HN 0.271 nan 8.270 nan 0.000 0.580 212 F N 1.466 121.430 119.950 0.024 0.000 2.378 212 F HA 0.042 4.569 4.527 0.000 0.000 0.319 212 F C 1.960 177.796 175.800 0.060 0.000 1.155 212 F CA -1.580 56.481 58.000 0.102 0.000 1.157 212 F CB 0.504 39.634 39.000 0.217 0.000 1.252 212 F HN 0.076 nan 8.300 nan 0.000 0.550 213 D N -0.212 120.376 120.400 0.313 0.000 2.277 213 D HA -0.086 4.555 4.640 0.000 0.000 0.208 213 D C -0.022 176.315 176.300 0.063 0.000 0.962 213 D CA 1.077 55.167 54.000 0.149 0.000 0.865 213 D CB 0.203 41.082 40.800 0.132 0.000 0.939 213 D HN 0.393 nan 8.370 nan 0.000 0.510 214 K N -0.804 119.612 120.400 0.026 0.000 2.400 214 K HA 0.636 4.956 4.320 0.000 0.000 0.246 214 K C 0.278 176.733 176.600 -0.241 0.000 0.995 214 K CA -0.480 55.681 56.287 -0.210 0.000 0.840 214 K CB 2.205 34.392 32.500 -0.522 0.000 1.293 214 K HN -0.109 nan 8.250 nan 0.000 0.445 215 A N 0.824 123.485 122.820 -0.265 0.000 1.975 215 A HA 0.043 4.363 4.320 0.000 0.000 0.215 215 A C -0.366 176.792 177.584 -0.710 0.000 1.170 215 A CA 0.805 52.626 52.037 -0.362 0.000 0.656 215 A CB -0.105 18.776 19.000 -0.198 0.000 0.821 215 A HN 0.646 nan 8.150 nan 0.000 0.449 216 W N -3.160 117.892 121.300 -0.414 0.000 3.107 216 W HA 0.632 5.292 4.660 0.000 0.000 0.331 216 W C -1.276 174.759 176.519 -0.806 0.000 1.204 216 W CA -0.568 56.501 57.345 -0.460 0.000 1.184 216 W CB 0.961 30.250 29.460 -0.284 0.000 1.421 216 W HN 0.048 nan 8.180 nan 0.000 0.544 217 Y N 0.594 120.637 120.300 -0.429 0.000 2.524 217 Y HA 0.539 5.089 4.550 0.000 0.000 0.344 217 Y C 0.370 176.092 175.900 -0.297 0.000 1.012 217 Y CA -1.068 56.741 58.100 -0.484 0.000 1.068 217 Y CB 2.319 40.296 38.460 -0.805 0.000 1.249 217 Y HN 0.191 nan 8.280 nan 0.000 0.468 218 S N 0.744 116.557 115.700 0.189 0.000 2.562 218 S HA 0.322 4.792 4.470 0.000 0.000 0.275 218 S C -0.363 174.591 174.600 0.590 0.000 1.281 218 S CA -0.568 57.837 58.200 0.342 0.000 1.045 218 S CB 0.278 63.688 63.200 0.350 0.000 0.962 218 S HN 0.641 nan 8.310 nan 0.000 0.503 219 T N 4.992 119.844 114.554 0.496 0.000 2.901 219 T HA 0.403 4.753 4.350 0.000 0.000 0.301 219 T C -0.117 174.705 174.700 0.203 0.000 1.012 219 T CA 0.100 62.436 62.100 0.393 0.000 1.135 219 T CB -0.004 69.025 68.868 0.269 0.000 0.936 219 T HN 0.601 nan 8.240 nan 0.000 0.539 220 I N 1.348 121.950 120.570 0.053 0.000 2.722 220 I HA 0.557 4.727 4.170 0.000 0.000 0.292 220 I C 0.363 176.411 176.117 -0.115 0.000 1.267 220 I CA -0.784 60.438 61.300 -0.129 0.000 1.036 220 I CB 1.581 39.268 38.000 -0.522 0.000 1.281 220 I HN 0.750 nan 8.210 nan 0.000 0.423 221 G N 2.874 111.621 108.800 -0.088 0.000 2.544 221 G HA2 0.253 4.213 3.960 0.000 0.000 0.242 221 G HA3 0.253 4.213 3.960 0.000 0.000 0.242 221 G C 1.047 175.927 174.900 -0.033 0.000 1.247 221 G CA 0.374 45.435 45.100 -0.066 0.000 0.840 221 G HN 0.796 nan 8.290 nan 0.000 0.578 222 T N -0.770 113.765 114.554 -0.031 0.000 2.788 222 T HA -0.086 4.265 4.350 0.000 0.000 0.268 222 T C 2.529 177.282 174.700 0.089 0.000 1.044 222 T CA 1.737 63.855 62.100 0.030 0.000 1.139 222 T CB -0.292 68.571 68.868 -0.007 0.000 0.867 222 T HN 0.682 nan 8.240 nan 0.000 0.454 223 A N 2.192 125.032 122.820 0.033 0.000 1.858 223 A HA 0.313 4.633 4.320 0.000 0.000 0.216 223 A C 2.882 180.482 177.584 0.025 0.000 1.190 223 A CA 2.037 54.088 52.037 0.025 0.000 0.617 223 A CB -1.515 17.486 19.000 0.002 0.000 0.827 223 A HN 0.759 nan 8.150 nan 0.000 0.443 224 A N -1.350 121.477 122.820 0.012 0.000 1.933 224 A HA -0.069 4.251 4.320 0.000 0.000 0.218 224 A C 2.071 179.653 177.584 -0.003 0.000 1.175 224 A CA 1.691 53.721 52.037 -0.012 0.000 0.628 224 A CB -0.734 18.239 19.000 -0.044 0.000 0.814 224 A HN 0.711 nan 8.150 nan 0.000 0.444 225 F N 1.039 120.910 119.950 -0.131 0.000 2.102 225 F HA -0.058 4.469 4.527 0.000 0.000 0.298 225 F C 2.495 178.268 175.800 -0.045 0.000 1.105 225 F CA 1.216 59.145 58.000 -0.117 0.000 1.239 225 F CB -0.466 38.471 39.000 -0.105 0.000 0.991 225 F HN 0.241 nan 8.300 nan 0.000 0.474 226 A N 0.394 123.232 122.820 0.030 0.000 1.978 226 A HA -0.091 4.229 4.320 0.000 0.000 0.220 226 A C 2.296 179.808 177.584 -0.120 0.000 1.170 226 A CA 1.680 53.682 52.037 -0.058 0.000 0.636 226 A CB -1.536 17.483 19.000 0.032 0.000 0.810 226 A HN 0.508 nan 8.150 nan 0.000 0.448 227 A N -0.849 121.920 122.820 -0.085 0.000 2.168 227 A HA 0.357 4.677 4.320 0.000 0.000 0.215 227 A C 1.033 178.567 177.584 -0.085 0.000 1.152 227 A CA 0.078 52.075 52.037 -0.067 0.000 0.716 227 A CB -0.403 18.576 19.000 -0.035 0.000 0.794 227 A HN 0.464 nan 8.150 nan 0.000 0.465 228 L N 0.426 121.559 121.223 -0.149 0.000 2.466 228 L HA 0.250 4.590 4.340 0.000 0.000 0.257 228 L C 1.144 177.936 176.870 -0.129 0.000 1.189 228 L CA -0.426 54.344 54.840 -0.118 0.000 0.813 228 L CB 0.542 42.518 42.059 -0.138 0.000 1.118 228 L HN 0.338 nan 8.230 nan 0.000 0.471 229 T N -2.034 112.487 114.554 -0.055 0.000 2.828 229 T HA 0.300 4.650 4.350 0.000 0.000 0.290 229 T C 1.127 175.736 174.700 -0.151 0.000 1.019 229 T CA -0.195 61.871 62.100 -0.058 0.000 1.031 229 T CB 1.380 70.290 68.868 0.071 0.000 1.001 229 T HN 0.648 nan 8.240 nan 0.000 0.531 230 A N 0.731 123.380 122.820 -0.286 0.000 1.917 230 A HA 0.003 4.323 4.320 0.000 0.000 0.219 230 A C 1.880 179.243 177.584 -0.368 0.000 1.182 230 A CA 1.434 53.229 52.037 -0.403 0.000 0.633 230 A CB -1.202 17.446 19.000 -0.586 0.000 0.819 230 A HN 0.800 nan 8.150 nan 0.000 0.448 231 F N 0.437 120.400 119.950 0.021 0.000 2.146 231 F HA -0.113 4.414 4.527 0.000 0.000 0.298 231 F C 2.060 177.891 175.800 0.053 0.000 1.096 231 F CA 1.378 59.401 58.000 0.038 0.000 1.275 231 F CB -0.576 38.442 39.000 0.029 0.000 1.008 231 F HN 0.183 nan 8.300 nan 0.000 0.480 232 D N -0.303 120.215 120.400 0.196 0.000 2.224 232 D HA -0.111 4.529 4.640 0.000 0.000 0.205 232 D C 2.162 178.609 176.300 0.245 0.000 0.965 232 D CA 0.780 54.894 54.000 0.191 0.000 0.852 232 D CB -0.354 40.555 40.800 0.182 0.000 0.947 232 D HN 0.398 nan 8.370 nan 0.000 0.494 233 Q N 0.282 120.154 119.800 0.119 0.000 2.167 233 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 233 Q C 1.648 177.865 176.000 0.362 0.000 0.970 233 Q CA 0.603 56.493 55.803 0.145 0.000 0.855 233 Q CB -0.004 28.540 28.738 -0.324 0.000 0.911 233 Q HN 0.195 nan 8.270 nan 0.000 0.438 234 N N 1.279 120.105 118.700 0.211 0.000 2.272 234 N HA -0.196 4.544 4.740 0.000 0.000 0.185 234 N C 1.684 177.324 175.510 0.216 0.000 1.014 234 N CA 1.427 54.600 53.050 0.206 0.000 0.870 234 N CB -0.146 38.446 38.487 0.175 0.000 0.975 234 N HN 0.518 nan 8.380 nan 0.000 0.433 235 Q N -1.160 118.726 119.800 0.143 0.000 2.378 235 Q HA 0.014 4.354 4.340 0.000 0.000 0.205 235 Q C 0.689 176.684 176.000 -0.008 0.000 0.954 235 Q CA 0.980 56.765 55.803 -0.030 0.000 0.901 235 Q CB -0.148 28.425 28.738 -0.276 0.000 0.981 235 Q HN 0.263 nan 8.270 nan 0.000 0.483 236 F N -0.039 120.125 119.950 0.357 0.000 2.720 236 F HA 0.292 4.819 4.527 0.000 0.000 0.301 236 F C 0.430 176.341 175.800 0.185 0.000 1.103 236 F CA -0.670 57.551 58.000 0.368 0.000 1.291 236 F CB 1.104 40.342 39.000 0.398 0.000 1.086 236 F HN 0.128 nan 8.300 nan 0.000 0.592 237 C N 3.401 122.860 119.300 0.264 0.000 2.364 237 C HA 0.478 4.938 4.460 0.000 0.000 0.324 237 C C -1.415 173.419 174.990 -0.259 0.000 1.234 237 C CA -1.760 57.243 59.018 -0.024 0.000 1.417 237 C CB 1.000 28.863 27.740 0.204 0.000 2.101 237 C HN 0.110 nan 8.230 nan 0.000 0.466 238 P HA 0.180 nan 4.420 nan 0.000 0.239 238 P C 0.268 177.336 177.300 -0.387 0.000 1.188 238 P CA 0.505 63.185 63.100 -0.699 0.000 0.794 238 P CB 0.373 31.158 31.700 -1.526 0.000 0.937 239 C N -1.835 117.292 119.300 -0.288 0.000 3.303 239 C HA 0.613 5.073 4.460 0.000 0.000 0.340 239 C C -1.416 173.453 174.990 -0.202 0.000 1.274 239 C CA 0.003 58.863 59.018 -0.263 0.000 1.234 239 C CB 1.275 28.890 27.740 -0.208 0.000 1.532 239 C HN 0.073 nan 8.230 nan 0.000 0.483 240 T N 2.075 116.466 114.554 -0.272 0.000 2.912 240 T HA 0.597 4.947 4.350 0.000 0.000 0.299 240 T C -1.089 173.373 174.700 -0.397 0.000 1.052 240 T CA -0.336 61.617 62.100 -0.245 0.000 0.996 240 T CB 1.696 70.455 68.868 -0.181 0.000 1.070 240 T HN 0.939 nan 8.240 nan 0.000 0.465 241 V N 4.133 123.843 119.914 -0.339 0.000 2.547 241 V HA 0.561 4.681 4.120 0.000 0.000 0.299 241 V C -1.094 174.733 176.094 -0.445 0.000 1.040 241 V CA -0.485 61.620 62.300 -0.325 0.000 0.913 241 V CB 1.211 32.966 31.823 -0.113 0.000 0.992 241 V HN 0.878 nan 8.190 nan 0.000 0.449 242 H N 6.318 125.406 119.070 0.029 0.000 2.495 242 H HA 0.558 5.115 4.556 0.000 0.000 0.348 242 H C -0.977 174.377 175.328 0.042 0.000 1.113 242 H CA -0.482 55.589 56.048 0.038 0.000 1.195 242 H CB 1.891 31.678 29.762 0.042 0.000 1.521 242 H HN 0.537 nan 8.280 nan 0.000 0.509 243 I N 1.814 122.465 120.570 0.135 0.000 2.439 243 I HA 0.439 4.609 4.170 0.000 0.000 0.285 243 I C 0.573 176.692 176.117 0.004 0.000 1.021 243 I CA -0.366 60.982 61.300 0.079 0.000 1.091 243 I CB 2.109 40.167 38.000 0.096 0.000 1.242 243 I HN 0.600 nan 8.210 nan 0.000 0.439 244 G N 3.227 111.999 108.800 -0.045 0.000 2.630 244 G HA2 0.865 4.825 3.960 0.000 0.000 0.296 244 G HA3 0.865 4.825 3.960 0.000 0.000 0.296 244 G C -1.140 173.636 174.900 -0.208 0.000 1.285 244 G CA -0.586 44.397 45.100 -0.196 0.000 0.958 244 G HN 0.639 nan 8.290 nan 0.000 0.479 245 S N -0.504 115.011 115.700 -0.309 0.000 2.588 245 S HA 0.823 5.293 4.470 0.000 0.000 0.269 245 S C -1.730 172.821 174.600 -0.082 0.000 1.157 245 S CA -0.415 57.687 58.200 -0.164 0.000 0.824 245 S CB 2.807 65.925 63.200 -0.137 0.000 1.126 245 S HN 1.312 nan 8.310 nan 0.000 0.464 246 D N -1.535 118.859 120.400 -0.009 0.000 2.769 246 D HA 0.495 5.135 4.640 0.000 0.000 0.309 246 D C 0.683 176.995 176.300 0.020 0.000 1.315 246 D CA 0.126 54.152 54.000 0.043 0.000 0.780 246 D CB 0.350 41.240 40.800 0.149 0.000 1.312 246 D HN 1.927 nan 8.370 nan 0.000 0.437 247 G N -1.204 107.613 108.800 0.029 0.000 2.155 247 G HA2 0.044 4.004 3.960 0.000 0.000 0.257 247 G HA3 0.044 4.004 3.960 0.000 0.000 0.257 247 G C 0.751 175.667 174.900 0.027 0.000 0.983 247 G CA 0.999 46.113 45.100 0.023 0.000 0.676 247 G HN 1.052 nan 8.290 nan 0.000 0.528 248 G N 0.049 108.864 108.800 0.025 0.000 2.611 248 G HA2 0.617 4.577 3.960 0.000 0.000 0.273 248 G HA3 0.617 4.577 3.960 0.000 0.000 0.273 248 G C -1.559 173.361 174.900 0.033 0.000 1.305 248 G CA -0.298 44.822 45.100 0.034 0.000 1.010 248 G HN 0.330 nan 8.290 nan 0.000 0.509 249 P HA 0.290 nan 4.420 nan 0.000 0.275 249 P C 0.642 177.956 177.300 0.024 0.000 1.266 249 P CA 0.289 63.407 63.100 0.030 0.000 0.793 249 P CB 0.904 32.624 31.700 0.033 0.000 1.074 250 A N 0.421 123.253 122.820 0.020 0.000 1.930 250 A HA -0.025 4.295 4.320 0.000 0.000 0.217 250 A C 0.907 178.500 177.584 0.015 0.000 1.175 250 A CA 1.421 53.467 52.037 0.016 0.000 0.627 250 A CB -0.969 18.039 19.000 0.014 0.000 0.815 250 A HN 0.397 nan 8.150 nan 0.000 0.443 251 V N 1.223 121.147 119.914 0.016 0.000 2.320 251 V HA 0.494 4.614 4.120 0.000 0.000 0.265 251 V C 0.734 176.840 176.094 0.019 0.000 1.048 251 V CA -0.631 61.678 62.300 0.016 0.000 0.865 251 V CB 0.000 31.832 31.823 0.014 0.000 1.043 251 V HN 0.552 nan 8.190 nan 0.000 0.474 252 A N 5.414 128.245 122.820 0.018 0.000 2.561 252 A HA 0.402 4.722 4.320 0.000 0.000 0.234 252 A C -0.098 177.501 177.584 0.026 0.000 1.055 252 A CA 0.296 52.345 52.037 0.020 0.000 0.756 252 A CB 0.232 19.241 19.000 0.014 0.000 0.986 252 A HN 0.687 nan 8.150 nan 0.000 0.505 253 V N 4.770 124.705 119.914 0.036 0.000 2.531 253 V HA 0.349 4.469 4.120 0.000 0.000 0.301 253 V C -2.462 173.665 176.094 0.054 0.000 1.034 253 V CA -1.535 60.792 62.300 0.045 0.000 0.865 253 V CB 2.112 33.970 31.823 0.058 0.000 0.995 253 V HN 0.778 nan 8.190 nan 0.000 0.424 254 P HA 0.138 nan 4.420 nan 0.000 0.265 254 P C -1.950 175.401 177.300 0.086 0.000 1.222 254 P CA -0.887 62.245 63.100 0.054 0.000 0.767 254 P CB 0.493 32.214 31.700 0.036 0.000 0.801 255 P HA 0.025 nan 4.420 nan 0.000 0.214 255 P C 0.506 177.938 177.300 0.220 0.000 1.162 255 P CA 1.284 64.508 63.100 0.206 0.000 0.871 255 P CB 0.373 32.220 31.700 0.246 0.000 0.783 256 G N -1.335 107.556 108.800 0.152 0.000 2.427 256 G HA2 0.362 4.322 3.960 0.000 0.000 0.306 256 G HA3 0.362 4.322 3.960 0.000 0.000 0.306 256 G C -2.189 172.670 174.900 -0.069 0.000 1.280 256 G CA -0.502 44.537 45.100 -0.102 0.000 0.837 256 G HN -0.024 nan 8.290 nan 0.000 0.482 257 D N -0.916 119.374 120.400 -0.184 0.000 2.477 257 D HA 0.619 5.259 4.640 0.000 0.000 0.234 257 D C -1.114 175.167 176.300 -0.032 0.000 1.048 257 D CA -0.335 53.610 54.000 -0.092 0.000 0.959 257 D CB 2.781 43.493 40.800 -0.145 0.000 1.408 257 D HN 0.192 nan 8.370 nan 0.000 0.496 258 I N 0.921 121.462 120.570 -0.048 0.000 2.406 258 I HA 0.333 4.503 4.170 0.000 0.000 0.290 258 I C -0.920 175.137 176.117 -0.099 0.000 0.999 258 I CA -0.365 60.982 61.300 0.078 0.000 1.124 258 I CB 0.928 39.016 38.000 0.147 0.000 1.289 258 I HN 0.163 nan 8.210 nan 0.000 0.441 259 F N 5.812 125.819 119.950 0.096 0.000 2.507 259 F HA 0.583 5.110 4.527 0.000 0.000 0.327 259 F C -0.451 175.549 175.800 0.334 0.000 1.068 259 F CA -0.561 57.498 58.000 0.100 0.000 0.965 259 F CB 1.328 40.353 39.000 0.041 0.000 1.192 259 F HN 0.086 nan 8.300 nan 0.000 0.476 260 F N 1.705 121.761 119.950 0.177 0.000 2.467 260 F HA 0.436 4.963 4.527 0.000 0.000 0.336 260 F C -0.141 175.732 175.800 0.121 0.000 1.123 260 F CA -1.633 56.442 58.000 0.125 0.000 0.964 260 F CB 1.900 40.982 39.000 0.137 0.000 1.136 260 F HN 0.242 nan 8.300 nan 0.000 0.447 261 K N 5.049 125.556 120.400 0.179 0.000 2.394 261 K HA 0.499 4.819 4.320 0.000 0.000 0.260 261 K C -1.662 174.909 176.600 -0.048 0.000 0.967 261 K CA -0.434 55.829 56.287 -0.039 0.000 0.855 261 K CB 1.052 33.512 32.500 -0.066 0.000 1.101 261 K HN 0.594 nan 8.250 nan 0.000 0.433 262 Y N -0.080 120.227 120.300 0.012 0.000 2.609 262 Y HA 0.722 5.272 4.550 0.000 0.000 0.342 262 Y C -1.360 174.593 175.900 0.088 0.000 1.058 262 Y CA -1.367 56.742 58.100 0.014 0.000 1.055 262 Y CB 1.220 39.690 38.460 0.017 0.000 1.292 262 Y HN 0.010 nan 8.280 nan 0.000 0.476 263 V N 3.587 123.725 119.914 0.373 0.000 2.569 263 V HA 0.493 4.613 4.120 0.000 0.000 0.301 263 V C -0.820 175.548 176.094 0.457 0.000 1.044 263 V CA -0.686 61.799 62.300 0.310 0.000 0.874 263 V CB 1.558 33.481 31.823 0.167 0.000 1.002 263 V HN 0.884 nan 8.190 nan 0.000 0.424 264 I N 3.040 123.865 120.570 0.425 0.000 2.689 264 I HA 0.633 4.803 4.170 0.000 0.000 0.299 264 I C -0.672 175.581 176.117 0.227 0.000 1.059 264 I CA -0.455 61.064 61.300 0.365 0.000 1.055 264 I CB 2.532 40.686 38.000 0.257 0.000 1.243 264 I HN 0.830 nan 8.210 nan 0.000 0.425 265 E N 7.364 127.706 120.200 0.238 0.000 2.158 265 E HA 0.528 4.878 4.350 0.000 0.000 0.271 265 E C -1.880 174.878 176.600 0.263 0.000 0.911 265 E CA -0.661 55.873 56.400 0.224 0.000 0.767 265 E CB 1.494 31.360 29.700 0.277 0.000 1.120 265 E HN 0.548 nan 8.360 nan 0.000 0.405 266 L N 6.268 127.534 121.223 0.072 0.000 2.329 266 L HA 0.630 4.970 4.340 0.000 0.000 0.279 266 L C -0.020 176.779 176.870 -0.118 0.000 1.014 266 L CA -0.894 53.914 54.840 -0.052 0.000 0.814 266 L CB 1.291 43.048 42.059 -0.504 0.000 1.257 266 L HN 0.568 nan 8.230 nan 0.000 0.424 267 I N -1.533 119.037 120.570 -0.000 0.000 3.074 267 I HA 0.560 4.730 4.170 0.000 0.000 0.310 267 I C -1.021 175.160 176.117 0.107 0.000 1.153 267 I CA -0.903 60.376 61.300 -0.035 0.000 0.993 267 I CB 2.166 39.965 38.000 -0.336 0.000 1.237 267 I HN 0.691 nan 8.210 nan 0.000 0.443 268 E N 0.957 121.202 120.200 0.075 0.000 2.613 268 E HA -0.119 4.231 4.350 0.000 0.000 0.161 268 E C -2.382 174.287 176.600 0.115 0.000 1.664 268 E CA -0.181 56.255 56.400 0.060 0.000 0.661 268 E CB -1.319 28.358 29.700 -0.038 0.000 1.098 268 E HN 0.530 nan 8.360 nan 0.000 0.364 269 P HA 0.090 nan 4.420 nan 0.000 0.267 269 P C -0.033 177.190 177.300 -0.127 0.000 1.201 269 P CA 0.485 63.487 63.100 -0.163 0.000 0.775 269 P CB 0.790 32.396 31.700 -0.157 0.000 0.854 270 I N 0.714 121.172 120.570 -0.188 0.000 2.913 270 I HA 0.250 4.420 4.170 0.000 0.000 0.302 270 I C -0.347 175.698 176.117 -0.119 0.000 1.246 270 I CA -1.181 60.055 61.300 -0.105 0.000 1.010 270 I CB 2.364 40.333 38.000 -0.052 0.000 1.259 270 I HN 0.278 nan 8.210 nan 0.000 0.434 271 N N 7.594 126.247 118.700 -0.079 0.000 2.454 271 N HA 0.095 4.836 4.740 0.000 0.000 0.260 271 N C -1.900 173.571 175.510 -0.066 0.000 1.218 271 N CA -0.857 52.151 53.050 -0.071 0.000 0.904 271 N CB 1.452 39.910 38.487 -0.048 0.000 1.065 271 N HN 0.401 nan 8.380 nan 0.000 0.462 272 P HA -0.096 nan 4.420 nan 0.000 0.218 272 P C 1.005 178.282 177.300 -0.039 0.000 1.149 272 P CA 1.342 64.406 63.100 -0.060 0.000 0.817 272 P CB 0.088 31.749 31.700 -0.065 0.000 0.785 273 T N -0.360 114.173 114.554 -0.035 0.000 2.867 273 T HA -0.027 4.323 4.350 0.000 0.000 0.268 273 T C 1.989 176.679 174.700 -0.017 0.000 1.057 273 T CA 1.300 63.385 62.100 -0.025 0.000 1.136 273 T CB -0.566 68.288 68.868 -0.023 0.000 0.874 273 T HN 0.091 nan 8.240 nan 0.000 0.466 274 M N 0.651 120.241 119.600 -0.017 0.000 2.156 274 M HA 0.060 4.540 4.480 0.000 0.000 0.264 274 M C 1.318 177.619 176.300 0.002 0.000 1.067 274 M CA 0.676 55.971 55.300 -0.007 0.000 1.131 274 M CB -0.247 32.347 32.600 -0.010 0.000 1.368 274 M HN 0.097 nan 8.290 nan 0.000 0.416 275 N N 0.000 118.698 118.700 -0.003 0.000 1.763 275 N HA 0.000 4.740 4.740 0.000 0.000 0.220 275 N CA 0.000 53.057 53.050 0.012 0.000 0.885 275 N CB 0.000 38.490 38.487 0.006 0.000 1.341 275 N HN 0.000 nan 8.380 nan 0.000 0.667