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 3i02_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGGG LVQPGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IVKGYTIDYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDMRRFM DATA SEQUENCE DYWGQGTLVT VSAAKTTPPS VYPLAPGXXX XTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.581 176.600 -0.032 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.012 0.000 0.976 1 E CB 0.000 29.703 29.700 0.004 0.000 0.812 2 V N 5.027 124.865 119.914 -0.126 0.000 2.599 2 V HA 0.195 4.314 4.120 -0.001 0.000 0.300 2 V C 0.473 176.520 176.094 -0.079 0.000 1.034 2 V CA 0.815 63.001 62.300 -0.190 0.000 1.115 2 V CB 0.657 31.983 31.823 -0.828 0.000 0.934 2 V HN 0.710 nan 8.190 nan 0.000 0.485 3 M N 5.978 125.604 119.600 0.044 0.000 2.324 3 M HA 0.606 5.086 4.480 -0.001 0.000 0.288 3 M C -1.736 174.620 176.300 0.092 0.000 1.097 3 M CA -0.335 54.998 55.300 0.055 0.000 0.928 3 M CB 1.972 34.589 32.600 0.028 0.000 1.648 3 M HN 0.468 nan 8.290 nan 0.000 0.460 4 L N 5.123 126.395 121.223 0.083 0.000 2.404 4 L HA 0.667 5.007 4.340 -0.001 0.000 0.272 4 L C -1.297 175.609 176.870 0.059 0.000 0.980 4 L CA -0.659 54.224 54.840 0.071 0.000 0.836 4 L CB 2.026 44.130 42.059 0.076 0.000 1.238 4 L HN 0.362 nan 8.230 nan 0.000 0.408 5 V N 2.322 122.252 119.914 0.026 0.000 2.376 5 V HA 0.349 4.469 4.120 -0.001 0.000 0.287 5 V C -0.242 175.874 176.094 0.036 0.000 1.015 5 V CA -0.743 61.577 62.300 0.033 0.000 0.834 5 V CB 1.604 33.433 31.823 0.010 0.000 1.001 5 V HN 0.622 nan 8.190 nan 0.000 0.428 6 E N 2.390 122.636 120.200 0.076 0.000 2.313 6 E HA 0.623 4.972 4.350 -0.001 0.000 0.276 6 E C -0.264 176.384 176.600 0.080 0.000 1.031 6 E CA 0.133 56.604 56.400 0.119 0.000 0.857 6 E CB 1.247 31.058 29.700 0.185 0.000 1.040 6 E HN 0.690 nan 8.360 nan 0.000 0.408 7 S N 0.647 116.394 115.700 0.078 0.000 2.627 7 S HA 0.728 5.198 4.470 -0.001 0.000 0.283 7 S C 0.530 175.142 174.600 0.021 0.000 1.127 7 S CA -0.336 57.885 58.200 0.034 0.000 0.863 7 S CB 1.904 65.115 63.200 0.019 0.000 1.121 7 S HN 0.771 nan 8.310 nan 0.000 0.479 8 G N 0.240 109.032 108.800 -0.013 0.000 2.179 8 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.220 8 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.220 8 G C 0.402 175.254 174.900 -0.079 0.000 0.990 8 G CA -0.206 44.869 45.100 -0.042 0.000 0.646 8 G HN 1.097 nan 8.290 nan 0.000 0.517 9 G N -0.427 108.332 108.800 -0.067 0.000 2.606 9 G HA2 0.782 4.742 3.960 -0.001 0.000 0.252 9 G HA3 0.782 4.742 3.960 -0.001 0.000 0.252 9 G C 0.567 175.421 174.900 -0.077 0.000 1.206 9 G CA 0.791 45.843 45.100 -0.079 0.000 0.861 9 G HN 1.691 nan 8.290 nan 0.000 0.561 10 G N -1.202 107.553 108.800 -0.074 0.000 2.333 10 G HA2 0.462 4.421 3.960 -0.001 0.000 0.288 10 G HA3 0.462 4.421 3.960 -0.001 0.000 0.288 10 G C -1.523 173.341 174.900 -0.060 0.000 1.286 10 G CA -0.577 44.477 45.100 -0.077 0.000 0.865 10 G HN 1.192 nan 8.290 nan 0.000 0.506 11 L N 0.807 121.999 121.223 -0.051 0.000 2.360 11 L HA 0.735 5.075 4.340 -0.001 0.000 0.276 11 L C 0.062 176.938 176.870 0.010 0.000 1.121 11 L CA -0.445 54.390 54.840 -0.009 0.000 0.845 11 L CB 1.106 43.182 42.059 0.029 0.000 1.143 11 L HN 1.082 nan 8.230 nan 0.000 0.452 12 V N 5.878 125.806 119.914 0.023 0.000 2.686 12 V HA 0.437 4.556 4.120 -0.001 0.000 0.306 12 V C -0.320 175.797 176.094 0.039 0.000 1.065 12 V CA -0.540 61.768 62.300 0.013 0.000 0.894 12 V CB 1.923 33.731 31.823 -0.025 0.000 1.004 12 V HN 0.935 nan 8.190 nan 0.000 0.424 13 Q N 6.233 126.054 119.800 0.036 0.000 2.432 13 Q HA 0.278 4.618 4.340 -0.001 0.000 0.264 13 Q C -2.334 173.687 176.000 0.036 0.000 1.035 13 Q CA -1.286 54.543 55.803 0.043 0.000 0.908 13 Q CB 0.471 29.228 28.738 0.032 0.000 1.280 13 Q HN 0.576 nan 8.270 nan 0.000 0.455 14 P HA -0.081 nan 4.420 nan 0.000 0.262 14 P C 0.448 177.764 177.300 0.027 0.000 1.182 14 P CA 1.196 64.319 63.100 0.039 0.000 0.761 14 P CB 0.401 32.124 31.700 0.038 0.000 0.795 15 G N 1.808 110.623 108.800 0.026 0.000 2.217 15 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.246 15 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.246 15 G C 0.654 175.558 174.900 0.007 0.000 0.990 15 G CA -0.118 44.992 45.100 0.017 0.000 0.627 15 G HN 0.887 nan 8.290 nan 0.000 0.522 16 G N -0.161 108.640 108.800 0.003 0.000 2.616 16 G HA2 0.564 4.524 3.960 -0.001 0.000 0.268 16 G HA3 0.564 4.524 3.960 -0.001 0.000 0.268 16 G C 0.174 175.053 174.900 -0.035 0.000 1.213 16 G CA 0.884 45.975 45.100 -0.015 0.000 0.926 16 G HN 0.794 nan 8.290 nan 0.000 0.523 17 S N -1.601 114.064 115.700 -0.057 0.000 2.739 17 S HA 0.778 5.248 4.470 -0.001 0.000 0.306 17 S C -0.994 173.529 174.600 -0.128 0.000 1.115 17 S CA -0.388 57.754 58.200 -0.096 0.000 0.985 17 S CB 1.642 64.789 63.200 -0.088 0.000 1.133 17 S HN 0.643 nan 8.310 nan 0.000 0.541 18 L N 1.305 122.415 121.223 -0.188 0.000 2.643 18 L HA 0.480 4.820 4.340 -0.001 0.000 0.257 18 L C -1.291 175.423 176.870 -0.260 0.000 0.922 18 L CA -0.193 54.523 54.840 -0.207 0.000 0.909 18 L CB 1.750 43.669 42.059 -0.233 0.000 1.424 18 L HN 0.662 nan 8.230 nan 0.000 0.422 19 R N 4.481 124.864 120.500 -0.196 0.000 2.310 19 R HA 0.734 5.074 4.340 -0.001 0.000 0.324 19 R C -1.472 174.741 176.300 -0.144 0.000 0.955 19 R CA -0.546 55.447 56.100 -0.178 0.000 0.830 19 R CB 0.790 31.026 30.300 -0.106 0.000 1.154 19 R HN 0.694 nan 8.270 nan 0.000 0.458 20 L N 3.210 124.292 121.223 -0.234 0.000 2.357 20 L HA 0.468 4.808 4.340 -0.001 0.000 0.273 20 L C 0.123 177.032 176.870 0.064 0.000 1.080 20 L CA -0.563 54.176 54.840 -0.168 0.000 0.803 20 L CB 1.693 43.492 42.059 -0.435 0.000 1.174 20 L HN 0.722 nan 8.230 nan 0.000 0.443 21 S N 0.413 116.201 115.700 0.147 0.000 2.634 21 S HA 0.610 5.080 4.470 -0.001 0.000 0.296 21 S C -0.823 173.862 174.600 0.142 0.000 1.104 21 S CA -0.865 57.401 58.200 0.110 0.000 0.920 21 S CB 2.042 65.263 63.200 0.035 0.000 1.111 21 S HN 0.728 nan 8.310 nan 0.000 0.493 22 c N 2.145 120.730 118.600 -0.025 0.000 2.789 22 c HA 0.764 5.334 4.570 -0.001 0.000 0.324 22 c C 0.324 174.316 174.090 -0.164 0.000 1.042 22 c CA -0.236 56.062 56.329 -0.052 0.000 1.396 22 c CB -0.967 41.448 42.510 -0.157 0.000 1.870 22 c HN 1.179 nan 8.230 nan 0.000 0.470 23 A N 4.771 127.508 122.820 -0.138 0.000 2.450 23 A HA 0.656 4.976 4.320 -0.001 0.000 0.255 23 A C 0.630 178.122 177.584 -0.154 0.000 1.096 23 A CA 0.638 52.565 52.037 -0.183 0.000 0.778 23 A CB 0.293 19.216 19.000 -0.129 0.000 1.031 23 A HN 1.392 nan 8.150 nan 0.000 0.494 24 T N -0.364 114.040 114.554 -0.250 0.000 2.924 24 T HA 0.857 5.206 4.350 -0.001 0.000 0.291 24 T C -0.192 174.348 174.700 -0.266 0.000 1.045 24 T CA 0.093 62.095 62.100 -0.163 0.000 1.015 24 T CB 1.590 70.412 68.868 -0.077 0.000 1.103 24 T HN 1.898 nan 8.240 nan 0.000 0.496 25 S N -0.753 114.840 115.700 -0.179 0.000 2.661 25 S HA 0.704 5.174 4.470 -0.001 0.000 0.268 25 S C 0.770 175.326 174.600 -0.074 0.000 1.162 25 S CA -0.107 57.962 58.200 -0.219 0.000 0.817 25 S CB 0.753 63.877 63.200 -0.126 0.000 1.141 25 S HN 2.474 nan 8.310 nan 0.000 0.477 26 G N -0.033 108.730 108.800 -0.062 0.000 2.179 26 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.260 26 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.260 26 G C -0.138 174.854 174.900 0.153 0.000 0.977 26 G CA 0.920 46.045 45.100 0.043 0.000 0.641 26 G HN 2.045 nan 8.290 nan 0.000 0.533 27 F N -2.596 117.318 119.950 -0.060 0.000 2.741 27 F HA 0.704 5.231 4.527 -0.001 0.000 0.313 27 F C -0.260 175.597 175.800 0.095 0.000 1.153 27 F CA -0.926 57.067 58.000 -0.012 0.000 0.931 27 F CB 0.508 39.424 39.000 -0.141 0.000 1.335 27 F HN 0.003 nan 8.300 nan 0.000 0.460 28 T N 3.426 118.152 114.554 0.287 0.000 2.992 28 T HA 0.125 4.474 4.350 -0.001 0.000 0.299 28 T C 0.734 175.643 174.700 0.347 0.000 1.027 28 T CA -0.041 62.187 62.100 0.213 0.000 1.001 28 T CB -0.414 68.583 68.868 0.216 0.000 1.005 28 T HN 0.572 nan 8.240 nan 0.000 0.599 29 F N 3.968 123.854 119.950 -0.108 0.000 2.032 29 F HA -0.277 4.250 4.527 -0.001 0.000 0.297 29 F C 2.701 178.650 175.800 0.248 0.000 1.125 29 F CA 2.567 60.561 58.000 -0.009 0.000 1.202 29 F CB -0.977 37.920 39.000 -0.173 0.000 0.958 29 F HN 0.585 nan 8.300 nan 0.000 0.491 30 T N -2.555 112.115 114.554 0.193 0.000 2.946 30 T HA -0.196 4.154 4.350 -0.001 0.000 0.271 30 T C 1.437 176.194 174.700 0.096 0.000 1.104 30 T CA 1.504 63.705 62.100 0.168 0.000 1.114 30 T CB -0.614 68.410 68.868 0.259 0.000 0.867 30 T HN 0.240 nan 8.240 nan 0.000 0.513 31 D N 0.021 120.479 120.400 0.097 0.000 2.317 31 D HA 0.131 4.771 4.640 -0.001 0.000 0.211 31 D C -0.322 175.861 176.300 -0.196 0.000 0.966 31 D CA 0.503 54.457 54.000 -0.076 0.000 0.876 31 D CB -0.048 40.658 40.800 -0.157 0.000 0.927 31 D HN 0.534 nan 8.370 nan 0.000 0.519 32 Y N -0.476 119.853 120.300 0.049 0.000 2.409 32 Y HA 0.266 4.816 4.550 -0.001 0.000 0.339 32 Y C -0.047 175.894 175.900 0.068 0.000 1.033 32 Y CA -1.254 56.893 58.100 0.079 0.000 1.094 32 Y CB 0.782 39.303 38.460 0.102 0.000 1.210 32 Y HN -0.197 nan 8.280 nan 0.000 0.456 33 Y N 3.236 123.546 120.300 0.017 0.000 2.610 33 Y HA 0.103 4.653 4.550 -0.001 0.000 0.332 33 Y C 0.130 176.039 175.900 0.015 0.000 1.201 33 Y CA -0.374 57.693 58.100 -0.055 0.000 1.465 33 Y CB 0.261 38.674 38.460 -0.078 0.000 1.283 33 Y HN 0.319 nan 8.280 nan 0.000 0.563 34 M N 2.422 122.080 119.600 0.096 0.000 2.311 34 M HA 0.348 4.827 4.480 -0.001 0.000 0.325 34 M C -0.395 175.963 176.300 0.098 0.000 1.061 34 M CA -0.604 54.720 55.300 0.039 0.000 0.957 34 M CB 1.830 34.403 32.600 -0.046 0.000 1.646 34 M HN 0.458 nan 8.290 nan 0.000 0.434 35 S N 1.561 117.283 115.700 0.037 0.000 2.537 35 S HA 0.651 5.120 4.470 -0.001 0.000 0.301 35 S C -1.459 173.062 174.600 -0.131 0.000 1.092 35 S CA -0.593 57.697 58.200 0.151 0.000 1.048 35 S CB 1.282 64.709 63.200 0.378 0.000 1.053 35 S HN 0.591 nan 8.310 nan 0.000 0.501 36 W N 1.610 122.921 121.300 0.018 0.000 2.469 36 W HA 0.656 5.316 4.660 -0.001 0.000 0.320 36 W C -0.785 175.748 176.519 0.024 0.000 1.086 36 W CA -0.448 56.920 57.345 0.038 0.000 1.211 36 W CB 1.209 30.712 29.460 0.071 0.000 1.298 36 W HN 0.278 nan 8.180 nan 0.000 0.525 37 V N 4.064 124.233 119.914 0.426 0.000 2.789 37 V HA 0.611 4.731 4.120 -0.001 0.000 0.311 37 V C -0.275 176.101 176.094 0.469 0.000 1.073 37 V CA -1.315 61.230 62.300 0.409 0.000 0.921 37 V CB 1.969 34.044 31.823 0.419 0.000 1.009 37 V HN 0.618 nan 8.190 nan 0.000 0.426 38 R N 2.668 123.335 120.500 0.278 0.000 2.912 38 R HA 0.850 5.190 4.340 -0.001 0.000 0.262 38 R C -1.141 175.226 176.300 0.110 0.000 1.057 38 R CA -0.968 55.138 56.100 0.010 0.000 0.981 38 R CB 2.321 32.311 30.300 -0.517 0.000 1.201 38 R HN 0.616 nan 8.270 nan 0.000 0.484 39 Q N 1.284 121.096 119.800 0.020 0.000 2.526 39 Q HA 0.355 4.695 4.340 -0.001 0.000 0.238 39 Q C -2.683 173.325 176.000 0.014 0.000 0.866 39 Q CA -2.022 53.839 55.803 0.097 0.000 0.801 39 Q CB 2.589 31.486 28.738 0.265 0.000 1.380 39 Q HN 0.457 nan 8.270 nan 0.000 0.446 40 P HA 0.103 nan 4.420 nan 0.000 0.269 40 P C -2.556 174.768 177.300 0.040 0.000 1.209 40 P CA -0.845 62.266 63.100 0.017 0.000 0.776 40 P CB 0.061 31.779 31.700 0.031 0.000 0.876 41 P HA -0.115 nan 4.420 nan 0.000 0.259 41 P C 0.825 178.158 177.300 0.054 0.000 1.163 41 P CA 1.339 64.470 63.100 0.053 0.000 0.760 41 P CB -0.175 31.562 31.700 0.062 0.000 0.762 42 G N 1.889 110.720 108.800 0.052 0.000 2.283 42 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.280 42 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.280 42 G C 0.057 174.982 174.900 0.042 0.000 1.029 42 G CA 0.514 45.642 45.100 0.046 0.000 0.840 42 G HN 0.625 nan 8.290 nan 0.000 0.505 43 K N -1.119 119.308 120.400 0.045 0.000 2.439 43 K HA 0.807 5.127 4.320 -0.001 0.000 0.260 43 K C 0.473 177.102 176.600 0.047 0.000 1.032 43 K CA -0.386 55.927 56.287 0.043 0.000 0.882 43 K CB 1.613 34.140 32.500 0.044 0.000 1.420 43 K HN 0.506 nan 8.250 nan 0.000 0.455 44 A N 0.915 123.763 122.820 0.047 0.000 2.272 44 A HA 0.452 4.772 4.320 -0.001 0.000 0.275 44 A C -0.372 177.258 177.584 0.078 0.000 1.096 44 A CA -0.463 51.604 52.037 0.050 0.000 0.822 44 A CB -0.003 19.024 19.000 0.045 0.000 1.088 44 A HN 0.583 nan 8.150 nan 0.000 0.495 45 L N 0.678 121.954 121.223 0.088 0.000 2.416 45 L HA 0.278 4.618 4.340 -0.001 0.000 0.272 45 L C 0.639 177.613 176.870 0.173 0.000 1.161 45 L CA 0.308 55.238 54.840 0.151 0.000 0.845 45 L CB 0.390 42.542 42.059 0.154 0.000 1.119 45 L HN 0.827 nan 8.230 nan 0.000 0.464 46 E N 3.177 123.500 120.200 0.206 0.000 2.255 46 E HA 0.103 4.453 4.350 -0.001 0.000 0.256 46 E C -1.384 175.384 176.600 0.281 0.000 0.887 46 E CA -0.799 55.727 56.400 0.209 0.000 0.782 46 E CB 0.983 30.764 29.700 0.134 0.000 1.214 46 E HN 0.495 nan 8.360 nan 0.000 0.417 47 W N 6.669 128.047 121.300 0.130 0.000 2.308 47 W HA 0.095 4.754 4.660 -0.001 0.000 0.324 47 W C -0.253 176.346 176.519 0.133 0.000 1.387 47 W CA 0.131 57.553 57.345 0.128 0.000 1.250 47 W CB 0.557 30.056 29.460 0.064 0.000 1.257 47 W HN 0.676 nan 8.180 nan 0.000 0.554 48 L N 5.923 126.889 121.223 -0.429 0.000 2.515 48 L HA 0.469 4.809 4.340 -0.001 0.000 0.223 48 L C 1.226 177.628 176.870 -0.780 0.000 1.079 48 L CA 0.512 55.143 54.840 -0.348 0.000 0.857 48 L CB -0.625 41.462 42.059 0.048 0.000 1.050 48 L HN 0.686 nan 8.230 nan 0.000 0.476 49 G N 0.255 108.052 108.800 -1.672 0.000 2.352 49 G HA2 0.303 4.263 3.960 -0.001 0.000 0.302 49 G HA3 0.303 4.263 3.960 -0.001 0.000 0.302 49 G C -1.857 172.713 174.900 -0.551 0.000 1.370 49 G CA -0.531 43.639 45.100 -1.549 0.000 0.918 49 G HN -0.113 nan 8.290 nan 0.000 0.610 50 F N -0.965 118.950 119.950 -0.059 0.000 2.643 50 F HA 0.927 5.454 4.527 -0.001 0.000 0.314 50 F C -0.837 174.958 175.800 -0.009 0.000 1.096 50 F CA -2.901 55.191 58.000 0.153 0.000 0.953 50 F CB 1.067 40.347 39.000 0.467 0.000 1.345 50 F HN 0.791 nan 8.300 nan 0.000 0.468 51 I N 0.415 121.054 120.570 0.114 0.000 3.170 51 I HA 0.535 4.705 4.170 -0.001 0.000 0.312 51 I C 0.873 176.745 176.117 -0.407 0.000 1.085 51 I CA -0.963 60.269 61.300 -0.113 0.000 0.999 51 I CB 2.124 40.133 38.000 0.016 0.000 1.233 51 I HN 0.607 nan 8.210 nan 0.000 0.467 52 V N 2.135 121.869 119.914 -0.300 0.000 1.599 52 V HA -0.432 3.687 4.120 -0.001 0.000 0.040 52 V C 1.599 177.576 176.094 -0.195 0.000 0.702 52 V CA 2.633 64.819 62.300 -0.189 0.000 1.629 52 V CB -1.125 30.630 31.823 -0.114 0.000 1.749 52 V HN 0.785 nan 8.190 nan 0.000 0.730 53 K N -0.703 119.538 120.400 -0.266 0.000 2.374 53 K HA 0.421 4.740 4.320 -0.001 0.000 0.196 53 K C 1.214 177.664 176.600 -0.251 0.000 1.023 53 K CA 0.888 57.037 56.287 -0.231 0.000 1.103 53 K CB 0.437 32.783 32.500 -0.257 0.000 0.848 53 K HN 0.855 nan 8.250 nan 0.000 0.528 54 G N 0.428 109.014 108.800 -0.357 0.000 2.137 54 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.237 54 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.237 54 G C -0.372 174.446 174.900 -0.136 0.000 1.002 54 G CA -0.047 44.905 45.100 -0.246 0.000 0.702 54 G HN 0.234 nan 8.290 nan 0.000 0.515 55 Y N -1.194 119.025 120.300 -0.136 0.000 3.491 55 Y HA -0.273 4.276 4.550 -0.001 0.000 0.215 55 Y C 1.663 177.480 175.900 -0.139 0.000 1.219 55 Y CA 1.486 59.491 58.100 -0.158 0.000 1.485 55 Y CB -2.818 35.591 38.460 -0.086 0.000 1.450 55 Y HN 1.096 nan 8.280 nan 0.000 0.603 56 T N -1.386 113.119 114.554 -0.082 0.000 2.898 56 T HA 0.620 4.970 4.350 -0.001 0.000 0.301 56 T C 0.333 174.992 174.700 -0.068 0.000 1.049 56 T CA -0.607 61.465 62.100 -0.046 0.000 1.095 56 T CB 1.670 70.507 68.868 -0.052 0.000 0.976 56 T HN 0.296 nan 8.240 nan 0.000 0.539 57 I N 1.431 122.013 120.570 0.020 0.000 2.562 57 I HA 0.565 4.735 4.170 -0.001 0.000 0.301 57 I C -0.099 176.062 176.117 0.073 0.000 1.003 57 I CA -0.893 60.412 61.300 0.008 0.000 1.127 57 I CB 1.902 39.905 38.000 0.004 0.000 1.304 57 I HN 0.626 nan 8.210 nan 0.000 0.446 58 D N 2.807 123.256 120.400 0.082 0.000 2.596 58 D HA 0.513 5.152 4.640 -0.001 0.000 0.234 58 D C -1.621 174.525 176.300 -0.256 0.000 1.181 58 D CA -0.278 53.806 54.000 0.140 0.000 0.856 58 D CB 2.531 43.630 40.800 0.499 0.000 1.498 58 D HN 0.258 nan 8.370 nan 0.000 0.446 59 Y N -0.549 119.812 120.300 0.103 0.000 2.638 59 Y HA 0.345 4.895 4.550 -0.001 0.000 0.339 59 Y C 0.633 176.506 175.900 -0.047 0.000 1.084 59 Y CA -0.909 57.136 58.100 -0.091 0.000 1.068 59 Y CB 1.616 40.053 38.460 -0.038 0.000 1.294 59 Y HN 0.202 nan 8.280 nan 0.000 0.480 60 S N 0.230 115.932 115.700 0.004 0.000 2.601 60 S HA 0.498 4.967 4.470 -0.001 0.000 0.271 60 S C 0.986 175.633 174.600 0.079 0.000 1.305 60 S CA -0.189 58.084 58.200 0.121 0.000 1.022 60 S CB 1.478 64.724 63.200 0.077 0.000 0.940 60 S HN 0.923 nan 8.310 nan 0.000 0.525 61 A N 2.420 125.289 122.820 0.081 0.000 2.024 61 A HA -0.061 4.259 4.320 -0.001 0.000 0.220 61 A C 2.396 179.963 177.584 -0.029 0.000 1.164 61 A CA 1.858 53.913 52.037 0.031 0.000 0.643 61 A CB -1.570 17.454 19.000 0.039 0.000 0.806 61 A HN 1.332 nan 8.150 nan 0.000 0.451 62 S N -0.133 115.544 115.700 -0.039 0.000 2.368 62 S HA -0.124 4.346 4.470 -0.001 0.000 0.225 62 S C 1.517 175.986 174.600 -0.219 0.000 1.030 62 S CA 1.648 59.791 58.200 -0.096 0.000 0.999 62 S CB -0.914 62.244 63.200 -0.070 0.000 0.844 62 S HN 1.191 nan 8.310 nan 0.000 0.459 63 V N -2.256 117.489 119.914 -0.282 0.000 3.477 63 V HA 0.437 4.557 4.120 -0.001 0.000 0.297 63 V C 0.475 176.341 176.094 -0.380 0.000 1.433 63 V CA -0.564 61.407 62.300 -0.549 0.000 1.052 63 V CB -0.731 30.558 31.823 -0.890 0.000 0.895 63 V HN 0.318 nan 8.190 nan 0.000 0.438 64 K N 1.649 121.906 120.400 -0.239 0.000 2.472 64 K HA 0.369 4.688 4.320 -0.001 0.000 0.280 64 K C 1.300 177.733 176.600 -0.278 0.000 1.028 64 K CA 1.218 57.324 56.287 -0.302 0.000 1.045 64 K CB 0.123 32.565 32.500 -0.096 0.000 0.902 64 K HN 0.861 nan 8.250 nan 0.000 0.478 65 G N 3.424 112.007 108.800 -0.361 0.000 2.179 65 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 65 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 65 G C 0.749 175.567 174.900 -0.137 0.000 0.977 65 G CA 0.599 45.576 45.100 -0.205 0.000 0.641 65 G HN 0.734 nan 8.290 nan 0.000 0.533 66 R N -1.798 118.621 120.500 -0.136 0.000 2.470 66 R HA 0.458 4.798 4.340 -0.001 0.000 0.210 66 R C -0.051 176.425 176.300 0.294 0.000 0.873 66 R CA -0.004 56.108 56.100 0.019 0.000 1.015 66 R CB 0.405 30.667 30.300 -0.063 0.000 1.348 66 R HN 0.155 nan 8.270 nan 0.000 0.650 67 F N 0.342 120.175 119.950 -0.195 0.000 2.492 67 F HA 0.472 4.998 4.527 -0.001 0.000 0.327 67 F C -0.143 175.571 175.800 -0.143 0.000 1.079 67 F CA -0.920 56.992 58.000 -0.147 0.000 0.967 67 F CB 2.169 41.116 39.000 -0.088 0.000 1.169 67 F HN -0.284 nan 8.300 nan 0.000 0.472 68 T N 4.436 119.062 114.554 0.120 0.000 2.840 68 T HA 0.599 4.949 4.350 -0.001 0.000 0.287 68 T C -0.148 174.689 174.700 0.229 0.000 0.991 68 T CA -0.380 61.831 62.100 0.185 0.000 0.964 68 T CB 0.879 69.791 68.868 0.073 0.000 0.954 68 T HN 0.239 nan 8.240 nan 0.000 0.438 69 I N 3.177 123.975 120.570 0.380 0.000 2.488 69 I HA 0.675 4.845 4.170 -0.001 0.000 0.299 69 I C 0.438 176.706 176.117 0.252 0.000 0.984 69 I CA -0.437 61.041 61.300 0.297 0.000 1.250 69 I CB 1.642 39.802 38.000 0.267 0.000 1.389 69 I HN 0.738 nan 8.210 nan 0.000 0.488 70 S N 5.221 121.096 115.700 0.290 0.000 2.587 70 S HA 0.690 5.160 4.470 -0.001 0.000 0.269 70 S C -1.152 173.649 174.600 0.335 0.000 1.154 70 S CA -1.173 57.174 58.200 0.244 0.000 0.824 70 S CB 2.318 65.622 63.200 0.174 0.000 1.118 70 S HN 0.808 nan 8.310 nan 0.000 0.462 71 R N 0.343 120.991 120.500 0.247 0.000 2.604 71 R HA 0.595 4.934 4.340 -0.001 0.000 0.281 71 R C -2.059 174.376 176.300 0.225 0.000 1.020 71 R CA -0.621 55.651 56.100 0.288 0.000 0.899 71 R CB 1.587 32.024 30.300 0.229 0.000 1.205 71 R HN 0.571 nan 8.270 nan 0.000 0.450 72 D N 2.403 122.965 120.400 0.269 0.000 2.479 72 D HA 0.155 4.794 4.640 -0.001 0.000 0.218 72 D C -0.161 176.185 176.300 0.077 0.000 1.131 72 D CA -0.339 53.754 54.000 0.154 0.000 0.916 72 D CB 0.548 41.475 40.800 0.212 0.000 1.022 72 D HN 0.698 nan 8.370 nan 0.000 0.515 73 N N 0.764 119.514 118.700 0.083 0.000 2.453 73 N HA -0.162 4.578 4.740 -0.001 0.000 0.183 73 N C 1.780 177.322 175.510 0.054 0.000 1.041 73 N CA 0.813 53.953 53.050 0.150 0.000 0.900 73 N CB 0.285 38.792 38.487 0.034 0.000 0.961 73 N HN 0.357 nan 8.380 nan 0.000 0.443 74 S N 0.288 115.989 115.700 0.002 0.000 2.406 74 S HA -0.084 4.385 4.470 -0.001 0.000 0.228 74 S C 1.691 176.251 174.600 -0.066 0.000 1.020 74 S CA 0.756 58.945 58.200 -0.019 0.000 0.965 74 S CB 0.076 63.269 63.200 -0.013 0.000 0.798 74 S HN 0.292 nan 8.310 nan 0.000 0.488 75 Q N 0.202 119.938 119.800 -0.106 0.000 2.247 75 Q HA 0.326 4.666 4.340 -0.001 0.000 0.211 75 Q C -0.498 175.292 176.000 -0.351 0.000 0.861 75 Q CA 0.093 55.794 55.803 -0.169 0.000 0.949 75 Q CB 0.650 29.320 28.738 -0.112 0.000 1.115 75 Q HN 0.530 nan 8.270 nan 0.000 0.507 76 S N 0.764 116.142 115.700 -0.536 0.000 3.797 76 S HA -0.157 4.313 4.470 -0.001 0.000 0.374 76 S C -0.293 173.489 174.600 -1.363 0.000 0.970 76 S CA 0.462 57.852 58.200 -1.350 0.000 1.177 76 S CB -1.450 61.200 63.200 -0.917 0.000 0.891 76 S HN 0.358 nan 8.310 nan 0.000 0.491 77 I N 1.059 121.093 120.570 -0.893 0.000 2.436 77 I HA 0.525 4.695 4.170 -0.001 0.000 0.289 77 I C -0.164 175.703 176.117 -0.417 0.000 1.010 77 I CA -0.868 60.071 61.300 -0.601 0.000 1.098 77 I CB 1.667 39.374 38.000 -0.487 0.000 1.266 77 I HN 0.214 nan 8.210 nan 0.000 0.434 78 L N 7.524 128.585 121.223 -0.270 0.000 2.307 78 L HA 0.528 4.868 4.340 -0.001 0.000 0.282 78 L C -1.411 175.419 176.870 -0.068 0.000 1.051 78 L CA 0.128 54.971 54.840 0.005 0.000 0.804 78 L CB 0.750 42.845 42.059 0.060 0.000 1.197 78 L HN 0.305 nan 8.230 nan 0.000 0.431 79 Y N 4.623 125.166 120.300 0.406 0.000 2.562 79 Y HA 0.725 5.275 4.550 -0.001 0.000 0.343 79 Y C -0.821 175.256 175.900 0.295 0.000 1.025 79 Y CA -0.849 57.446 58.100 0.325 0.000 1.082 79 Y CB 1.969 40.507 38.460 0.130 0.000 1.264 79 Y HN 0.530 nan 8.280 nan 0.000 0.478 80 L N 2.470 123.716 121.223 0.038 0.000 2.541 80 L HA 0.481 4.821 4.340 -0.001 0.000 0.266 80 L C -1.248 175.386 176.870 -0.392 0.000 0.966 80 L CA -0.508 54.081 54.840 -0.418 0.000 0.871 80 L CB 1.619 42.828 42.059 -1.418 0.000 1.232 80 L HN 0.671 nan 8.230 nan 0.000 0.408 81 Q N 3.968 123.613 119.800 -0.258 0.000 2.235 81 Q HA 0.898 5.238 4.340 -0.001 0.000 0.250 81 Q C -1.746 173.989 176.000 -0.441 0.000 0.909 81 Q CA -0.056 55.580 55.803 -0.278 0.000 0.910 81 Q CB 1.348 30.001 28.738 -0.142 0.000 1.223 81 Q HN 0.726 nan 8.270 nan 0.000 0.432 82 L N 2.683 123.948 121.223 0.070 0.000 2.703 82 L HA 0.503 4.843 4.340 -0.001 0.000 0.257 82 L C -1.076 175.844 176.870 0.083 0.000 0.923 82 L CA -0.805 54.094 54.840 0.100 0.000 0.936 82 L CB 1.943 44.035 42.059 0.055 0.000 1.482 82 L HN 0.589 nan 8.230 nan 0.000 0.432 83 R N 0.553 121.112 120.500 0.098 0.000 2.943 83 R HA 0.777 5.116 4.340 -0.001 0.000 0.246 83 R C 0.829 177.182 176.300 0.089 0.000 1.201 83 R CA -0.055 56.091 56.100 0.076 0.000 1.056 83 R CB 0.584 30.920 30.300 0.060 0.000 1.243 83 R HN 0.648 nan 8.270 nan 0.000 0.498 84 A N 0.449 123.315 122.820 0.077 0.000 1.940 84 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 84 A C 1.799 179.437 177.584 0.089 0.000 1.176 84 A CA 1.984 54.071 52.037 0.084 0.000 0.631 84 A CB -0.664 18.379 19.000 0.071 0.000 0.814 84 A HN 0.819 nan 8.150 nan 0.000 0.446 85 E N -0.496 119.751 120.200 0.078 0.000 2.401 85 E HA -0.199 4.150 4.350 -0.001 0.000 0.199 85 E C 0.557 177.218 176.600 0.102 0.000 1.023 85 E CA 1.078 57.522 56.400 0.073 0.000 0.859 85 E CB -0.066 29.665 29.700 0.052 0.000 0.780 85 E HN 0.576 nan 8.360 nan 0.000 0.523 86 D N -0.016 120.471 120.400 0.145 0.000 2.346 86 D HA 0.008 4.647 4.640 -0.001 0.000 0.206 86 D C 0.106 176.563 176.300 0.262 0.000 1.001 86 D CA 0.197 54.344 54.000 0.245 0.000 0.871 86 D CB 0.221 41.200 40.800 0.299 0.000 0.943 86 D HN -0.068 nan 8.370 nan 0.000 0.518 87 S N 0.866 116.671 115.700 0.175 0.000 2.596 87 S HA 0.369 4.839 4.470 -0.001 0.000 0.298 87 S C 0.332 175.000 174.600 0.113 0.000 1.255 87 S CA -0.081 58.211 58.200 0.154 0.000 1.083 87 S CB 0.635 63.906 63.200 0.118 0.000 0.837 87 S HN 0.367 nan 8.310 nan 0.000 0.499 88 A N 3.371 126.259 122.820 0.114 0.000 2.490 88 A HA 0.624 4.944 4.320 -0.001 0.000 0.292 88 A C -0.522 177.026 177.584 -0.059 0.000 1.047 88 A CA -0.964 51.046 52.037 -0.046 0.000 0.632 88 A CB 0.503 19.356 19.000 -0.245 0.000 1.323 88 A HN 0.487 nan 8.150 nan 0.000 0.448 89 T N 1.358 115.822 114.554 -0.150 0.000 2.817 89 T HA 0.543 4.892 4.350 -0.001 0.000 0.293 89 T C -1.219 173.238 174.700 -0.405 0.000 0.964 89 T CA 0.768 62.739 62.100 -0.216 0.000 1.085 89 T CB -0.196 68.512 68.868 -0.267 0.000 0.921 89 T HN 0.321 nan 8.240 nan 0.000 0.502 90 Y N 2.496 122.665 120.300 -0.218 0.000 2.331 90 Y HA 0.455 5.005 4.550 -0.001 0.000 0.338 90 Y C -0.344 175.549 175.900 -0.012 0.000 0.976 90 Y CA -0.954 57.134 58.100 -0.020 0.000 1.137 90 Y CB 0.836 39.329 38.460 0.055 0.000 1.172 90 Y HN 0.583 nan 8.280 nan 0.000 0.478 91 Y N 1.809 122.399 120.300 0.484 0.000 2.420 91 Y HA 0.547 5.097 4.550 -0.001 0.000 0.334 91 Y C 0.227 176.235 175.900 0.180 0.000 1.094 91 Y CA -1.409 56.908 58.100 0.363 0.000 1.126 91 Y CB 1.148 39.866 38.460 0.429 0.000 1.217 91 Y HN 0.656 nan 8.280 nan 0.000 0.462 92 c N 0.721 119.304 118.600 -0.029 0.000 2.376 92 c HA 1.007 5.576 4.570 -0.001 0.000 0.335 92 c C -0.095 173.780 174.090 -0.358 0.000 1.229 92 c CA -0.766 55.218 56.329 -0.575 0.000 1.867 92 c CB 0.048 41.988 42.510 -0.951 0.000 2.319 92 c HN 1.018 nan 8.230 nan 0.000 0.515 93 A N 3.174 125.708 122.820 -0.478 0.000 2.486 93 A HA 0.778 5.098 4.320 -0.001 0.000 0.300 93 A C -0.525 176.850 177.584 -0.348 0.000 1.048 93 A CA -0.651 51.045 52.037 -0.568 0.000 0.696 93 A CB 1.002 19.229 19.000 -1.287 0.000 1.278 93 A HN 1.003 nan 8.150 nan 0.000 0.405 94 R N 1.705 122.036 120.500 -0.282 0.000 2.316 94 R HA 0.182 4.522 4.340 -0.001 0.000 0.314 94 R C -0.511 175.728 176.300 -0.102 0.000 1.069 94 R CA -0.061 55.900 56.100 -0.232 0.000 0.959 94 R CB 0.377 30.363 30.300 -0.524 0.000 0.987 94 R HN 0.909 nan 8.270 nan 0.000 0.446 95 D N 2.870 123.300 120.400 0.051 0.000 2.390 95 D HA 0.067 4.707 4.640 -0.001 0.000 0.279 95 D C 0.013 176.393 176.300 0.133 0.000 1.193 95 D CA -0.466 53.602 54.000 0.114 0.000 1.112 95 D CB 0.659 41.613 40.800 0.257 0.000 1.182 95 D HN 0.380 nan 8.370 nan 0.000 0.569 96 M N 1.219 120.797 119.600 -0.036 0.000 2.238 96 M HA 0.088 4.567 4.480 -0.001 0.000 0.347 96 M C 0.938 177.123 176.300 -0.193 0.000 1.173 96 M CA 0.162 55.322 55.300 -0.233 0.000 1.147 96 M CB 1.373 33.616 32.600 -0.595 0.000 1.547 96 M HN 0.279 nan 8.290 nan 0.000 0.455 97 R N 2.610 122.990 120.500 -0.199 0.000 2.076 97 R HA 0.283 4.622 4.340 -0.001 0.000 0.203 97 R C -0.157 176.023 176.300 -0.200 0.000 1.229 97 R CA 0.329 56.234 56.100 -0.324 0.000 1.094 97 R CB 0.696 30.651 30.300 -0.574 0.000 0.991 97 R HN 0.677 nan 8.270 nan 0.000 0.471 98 R N 0.431 120.843 120.500 -0.146 0.000 2.480 98 R HA 0.181 4.521 4.340 -0.001 0.000 0.306 98 R C -1.409 174.874 176.300 -0.028 0.000 0.958 98 R CA -0.733 55.327 56.100 -0.067 0.000 0.861 98 R CB 1.558 31.825 30.300 -0.055 0.000 1.171 98 R HN 0.035 nan 8.270 nan 0.000 0.445 99 F N 4.450 124.320 119.950 -0.133 0.000 2.408 99 F HA -0.055 4.472 4.527 -0.001 0.000 0.361 99 F C -0.029 175.723 175.800 -0.081 0.000 1.108 99 F CA 0.681 58.613 58.000 -0.113 0.000 0.982 99 F CB 0.037 38.986 39.000 -0.085 0.000 0.980 99 F HN 0.402 nan 8.300 nan 0.000 0.557 100 M N 6.007 125.639 119.600 0.054 0.000 2.261 100 M HA 0.054 4.533 4.480 -0.001 0.000 0.349 100 M C 1.187 177.540 176.300 0.088 0.000 1.305 100 M CA -0.214 55.092 55.300 0.009 0.000 1.240 100 M CB 0.522 33.043 32.600 -0.131 0.000 1.394 100 M HN 0.475 nan 8.290 nan 0.000 0.438 101 D N 2.302 122.711 120.400 0.015 0.000 2.084 101 D HA -0.099 4.540 4.640 -0.001 0.000 0.194 101 D C -0.511 175.696 176.300 -0.155 0.000 0.990 101 D CA 1.707 55.696 54.000 -0.019 0.000 0.826 101 D CB 0.356 41.224 40.800 0.114 0.000 0.971 101 D HN 0.434 nan 8.370 nan 0.000 0.453 102 Y N -1.853 118.420 120.300 -0.045 0.000 2.477 102 Y HA 0.363 4.912 4.550 -0.001 0.000 0.347 102 Y C -0.707 175.218 175.900 0.042 0.000 0.981 102 Y CA -1.204 56.918 58.100 0.036 0.000 1.033 102 Y CB 1.511 39.891 38.460 -0.134 0.000 1.245 102 Y HN -0.202 nan 8.280 nan 0.000 0.455 103 W N 0.916 122.243 121.300 0.046 0.000 2.706 103 W HA 0.708 5.367 4.660 -0.001 0.000 0.346 103 W C 0.350 176.924 176.519 0.093 0.000 1.071 103 W CA -1.206 56.162 57.345 0.038 0.000 1.206 103 W CB 1.266 30.697 29.460 -0.049 0.000 1.413 103 W HN 0.659 nan 8.180 nan 0.000 0.542 104 G N 0.612 109.612 108.800 0.335 0.000 2.563 104 G HA2 0.152 4.112 3.960 -0.001 0.000 0.283 104 G HA3 0.152 4.112 3.960 -0.001 0.000 0.283 104 G C 0.371 175.483 174.900 0.354 0.000 1.309 104 G CA -0.291 44.971 45.100 0.271 0.000 1.022 104 G HN 0.411 nan 8.290 nan 0.000 0.501 105 Q N -0.486 119.463 119.800 0.248 0.000 2.311 105 Q HA 0.177 4.517 4.340 -0.001 0.000 0.203 105 Q C 1.332 177.478 176.000 0.244 0.000 0.954 105 Q CA 0.959 56.901 55.803 0.231 0.000 0.885 105 Q CB -0.081 28.736 28.738 0.130 0.000 0.963 105 Q HN 1.173 nan 8.270 nan 0.000 0.471 106 G N 0.204 109.117 108.800 0.188 0.000 2.692 106 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.686 106 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.686 106 G C -0.797 174.096 174.900 -0.010 0.000 1.243 106 G CA -0.137 44.929 45.100 -0.056 0.000 0.782 106 G HN 0.115 nan 8.290 nan 0.000 0.625 107 T N 0.265 114.819 114.554 -0.000 0.000 2.886 107 T HA 0.598 4.947 4.350 -0.001 0.000 0.292 107 T C -0.539 174.184 174.700 0.038 0.000 1.012 107 T CA -0.455 61.660 62.100 0.026 0.000 0.982 107 T CB 1.274 70.174 68.868 0.053 0.000 1.018 107 T HN 1.289 nan 8.240 nan 0.000 0.451 108 L N 5.808 127.038 121.223 0.011 0.000 2.292 108 L HA 0.729 5.069 4.340 -0.001 0.000 0.284 108 L C -0.820 176.075 176.870 0.042 0.000 1.065 108 L CA -0.184 54.672 54.840 0.027 0.000 0.806 108 L CB 1.306 43.354 42.059 -0.018 0.000 1.175 108 L HN 0.463 nan 8.230 nan 0.000 0.431 109 V N 4.008 123.993 119.914 0.119 0.000 2.459 109 V HA 0.502 4.622 4.120 -0.001 0.000 0.295 109 V C -0.145 175.997 176.094 0.080 0.000 1.029 109 V CA -0.451 61.898 62.300 0.081 0.000 0.874 109 V CB 1.895 33.782 31.823 0.106 0.000 0.985 109 V HN 0.820 nan 8.190 nan 0.000 0.438 110 T N 4.439 119.011 114.554 0.031 0.000 2.864 110 T HA 0.357 4.707 4.350 -0.001 0.000 0.310 110 T C -0.332 174.411 174.700 0.070 0.000 1.040 110 T CA -0.256 61.871 62.100 0.046 0.000 0.977 110 T CB 1.165 70.016 68.868 -0.027 0.000 0.976 110 T HN 0.327 nan 8.240 nan 0.000 0.459 111 V N 3.948 123.920 119.914 0.097 0.000 2.387 111 V HA 0.607 4.727 4.120 -0.001 0.000 0.260 111 V C 0.400 176.569 176.094 0.125 0.000 1.054 111 V CA -0.030 62.327 62.300 0.095 0.000 0.967 111 V CB 0.643 32.521 31.823 0.091 0.000 1.036 111 V HN 0.871 nan 8.190 nan 0.000 0.481 112 S N 3.339 119.122 115.700 0.140 0.000 2.552 112 S HA 0.673 5.142 4.470 -0.001 0.000 0.272 112 S C 0.524 175.211 174.600 0.144 0.000 1.150 112 S CA 0.219 58.527 58.200 0.181 0.000 0.849 112 S CB 1.997 65.410 63.200 0.356 0.000 1.113 112 S HN 0.798 nan 8.310 nan 0.000 0.458 113 A N 2.177 125.054 122.820 0.094 0.000 2.081 113 A HA 0.680 5.000 4.320 -0.001 0.000 0.214 113 A C 1.224 178.830 177.584 0.036 0.000 1.158 113 A CA 0.868 52.937 52.037 0.053 0.000 0.724 113 A CB -0.881 18.132 19.000 0.021 0.000 0.826 113 A HN 1.440 nan 8.150 nan 0.000 0.463 114 A N 0.216 123.035 122.820 -0.002 0.000 2.507 114 A HA 0.390 4.710 4.320 -0.001 0.000 0.235 114 A C 0.351 177.954 177.584 0.033 0.000 1.070 114 A CA 0.117 52.065 52.037 -0.148 0.000 0.768 114 A CB 0.018 18.627 19.000 -0.653 0.000 1.011 114 A HN 0.249 nan 8.150 nan 0.000 0.502 115 K N 0.629 121.027 120.400 -0.003 0.000 2.118 115 K HA 0.406 4.725 4.320 -0.001 0.000 0.267 115 K C -0.047 176.709 176.600 0.259 0.000 0.991 115 K CA 0.021 56.376 56.287 0.114 0.000 0.916 115 K CB 0.673 33.206 32.500 0.056 0.000 1.041 115 K HN 0.638 nan 8.250 nan 0.000 0.455 116 T N 3.187 117.907 114.554 0.276 0.000 2.867 116 T HA 0.149 4.498 4.350 -0.001 0.000 0.297 116 T C -0.484 174.379 174.700 0.272 0.000 0.989 116 T CA 0.370 62.664 62.100 0.323 0.000 1.159 116 T CB 0.074 69.060 68.868 0.197 0.000 0.928 116 T HN 0.538 nan 8.240 nan 0.000 0.538 117 T N 6.451 121.211 114.554 0.343 0.000 2.881 117 T HA 0.483 4.833 4.350 -0.001 0.000 0.290 117 T C -2.619 172.223 174.700 0.236 0.000 1.000 117 T CA -1.374 60.868 62.100 0.236 0.000 0.978 117 T CB 1.952 70.927 68.868 0.180 0.000 0.997 117 T HN 0.235 nan 8.240 nan 0.000 0.443 118 P HA 0.422 nan 4.420 nan 0.000 0.274 118 P C -2.755 174.563 177.300 0.031 0.000 1.246 118 P CA -1.731 61.444 63.100 0.124 0.000 0.795 118 P CB -0.245 31.512 31.700 0.094 0.000 1.006 119 P HA 0.286 nan 4.420 nan 0.000 0.287 119 P C -0.799 176.432 177.300 -0.115 0.000 1.270 119 P CA -0.422 62.634 63.100 -0.074 0.000 0.844 119 P CB 0.805 32.355 31.700 -0.251 0.000 1.068 120 S N 0.628 116.229 115.700 -0.165 0.000 2.499 120 S HA 0.372 4.841 4.470 -0.001 0.000 0.279 120 S C -0.146 174.101 174.600 -0.588 0.000 1.219 120 S CA -0.520 57.444 58.200 -0.393 0.000 1.062 120 S CB 0.309 63.222 63.200 -0.479 0.000 0.978 120 S HN 0.134 nan 8.310 nan 0.000 0.489 121 V N 4.981 124.580 119.914 -0.525 0.000 2.347 121 V HA 0.371 4.491 4.120 -0.001 0.000 0.280 121 V C -1.262 174.606 176.094 -0.378 0.000 1.021 121 V CA -0.636 61.432 62.300 -0.386 0.000 0.847 121 V CB 0.157 31.852 31.823 -0.213 0.000 0.990 121 V HN 0.741 nan 8.190 nan 0.000 0.444 122 Y N 6.408 126.722 120.300 0.023 0.000 2.335 122 Y HA 0.517 5.067 4.550 -0.001 0.000 0.338 122 Y C -2.176 173.756 175.900 0.054 0.000 0.977 122 Y CA -3.494 54.630 58.100 0.039 0.000 1.114 122 Y CB 1.692 40.179 38.460 0.044 0.000 1.182 122 Y HN 0.432 nan 8.280 nan 0.000 0.463 123 P HA 0.200 nan 4.420 nan 0.000 0.276 123 P C -0.828 176.576 177.300 0.174 0.000 1.230 123 P CA -0.058 63.152 63.100 0.182 0.000 0.776 123 P CB 1.228 33.029 31.700 0.168 0.000 0.888 124 L N 2.580 123.903 121.223 0.167 0.000 2.313 124 L HA 0.592 4.931 4.340 -0.001 0.000 0.273 124 L C 0.546 177.450 176.870 0.057 0.000 1.028 124 L CA -0.712 54.196 54.840 0.114 0.000 0.871 124 L CB 1.119 43.247 42.059 0.115 0.000 1.242 124 L HN 0.351 nan 8.230 nan 0.000 0.434 125 A N 4.192 127.055 122.820 0.071 0.000 2.306 125 A HA 0.907 5.226 4.320 -0.001 0.000 0.330 125 A C -2.246 175.369 177.584 0.053 0.000 1.146 125 A CA -1.287 50.783 52.037 0.055 0.000 0.827 125 A CB 0.401 19.529 19.000 0.213 0.000 1.178 125 A HN 0.456 nan 8.150 nan 0.000 0.490 126 P HA 0.349 nan 4.420 nan 0.000 0.271 126 P C 0.587 177.938 177.300 0.085 0.000 1.244 126 P CA 0.082 63.216 63.100 0.056 0.000 0.793 126 P CB 0.344 32.086 31.700 0.071 0.000 0.984 133 N N 1.870 120.591 118.700 0.035 0.000 2.732 133 N HA 0.292 5.032 4.740 -0.001 0.000 0.230 133 N C 0.681 176.205 175.510 0.023 0.000 1.487 133 N CA 0.791 53.855 53.050 0.025 0.000 0.765 133 N CB 0.939 39.436 38.487 0.017 0.000 1.384 133 N HN 0.715 nan 8.380 nan 0.000 0.530 134 S N 0.322 116.040 115.700 0.029 0.000 3.017 134 S HA -0.307 4.163 4.470 -0.001 0.000 0.283 134 S C 0.084 174.699 174.600 0.025 0.000 1.304 134 S CA 1.773 59.989 58.200 0.027 0.000 1.224 134 S CB -1.433 61.778 63.200 0.018 0.000 1.480 134 S HN 0.532 nan 8.310 nan 0.000 0.698 135 M N 0.513 120.127 119.600 0.024 0.000 2.310 135 M HA 0.606 5.086 4.480 -0.001 0.000 0.242 135 M C -1.252 175.048 176.300 0.000 0.000 1.000 135 M CA -0.260 55.045 55.300 0.009 0.000 0.970 135 M CB 1.962 34.561 32.600 -0.001 0.000 2.191 135 M HN 0.671 nan 8.290 nan 0.000 0.470 136 V N 4.270 124.177 119.914 -0.011 0.000 2.513 136 V HA 0.831 4.950 4.120 -0.001 0.000 0.299 136 V C -0.652 175.353 176.094 -0.148 0.000 1.035 136 V CA 0.057 62.327 62.300 -0.049 0.000 0.889 136 V CB 2.164 33.990 31.823 0.006 0.000 0.988 136 V HN 0.874 nan 8.190 nan 0.000 0.440 137 T N 8.225 122.682 114.554 -0.161 0.000 2.794 137 T HA 0.654 5.004 4.350 -0.001 0.000 0.280 137 T C -0.349 174.183 174.700 -0.280 0.000 0.987 137 T CA -0.176 61.805 62.100 -0.198 0.000 0.993 137 T CB 1.003 69.805 68.868 -0.109 0.000 0.939 137 T HN 0.559 nan 8.240 nan 0.000 0.449 138 L N 1.396 122.396 121.223 -0.372 0.000 2.235 138 L HA 0.995 5.335 4.340 -0.001 0.000 0.260 138 L C 0.564 177.295 176.870 -0.231 0.000 1.025 138 L CA -1.107 53.505 54.840 -0.379 0.000 0.836 138 L CB 2.070 43.778 42.059 -0.584 0.000 1.395 138 L HN 0.813 nan 8.230 nan 0.000 0.443 139 G N -1.071 107.733 108.800 0.007 0.000 2.559 139 G HA2 0.536 4.496 3.960 -0.001 0.000 0.291 139 G HA3 0.536 4.496 3.960 -0.001 0.000 0.291 139 G C -2.346 172.864 174.900 0.516 0.000 1.424 139 G CA -0.324 44.958 45.100 0.304 0.000 0.786 139 G HN 0.565 nan 8.290 nan 0.000 0.485 140 c N -0.102 118.774 118.600 0.461 0.000 2.481 140 c HA 0.653 5.222 4.570 -0.001 0.000 0.324 140 c C -0.551 173.648 174.090 0.180 0.000 1.170 140 c CA -0.604 55.858 56.329 0.222 0.000 1.361 140 c CB 0.706 43.197 42.510 -0.032 0.000 1.977 140 c HN 0.785 nan 8.230 nan 0.000 0.459 141 L N 5.500 126.825 121.223 0.170 0.000 2.257 141 L HA 0.666 5.005 4.340 -0.001 0.000 0.290 141 L C -0.530 176.401 176.870 0.102 0.000 1.044 141 L CA 0.265 55.212 54.840 0.178 0.000 0.810 141 L CB 1.094 43.303 42.059 0.250 0.000 1.193 141 L HN 0.503 nan 8.230 nan 0.000 0.425 142 V N 5.579 125.545 119.914 0.087 0.000 2.294 142 V HA 0.407 4.526 4.120 -0.001 0.000 0.272 142 V C 0.133 176.328 176.094 0.169 0.000 1.027 142 V CA -0.713 61.602 62.300 0.024 0.000 0.823 142 V CB 0.730 32.520 31.823 -0.054 0.000 1.030 142 V HN 0.677 nan 8.190 nan 0.000 0.457 143 K N 3.128 123.600 120.400 0.121 0.000 2.185 143 K HA 0.627 4.947 4.320 -0.001 0.000 0.269 143 K C 0.765 177.495 176.600 0.217 0.000 0.987 143 K CA -0.365 56.036 56.287 0.191 0.000 0.865 143 K CB 1.475 34.099 32.500 0.207 0.000 1.090 143 K HN 0.837 nan 8.250 nan 0.000 0.450 144 G N 2.876 111.777 108.800 0.168 0.000 2.391 144 G HA2 0.027 3.987 3.960 -0.001 0.000 0.234 144 G HA3 0.027 3.987 3.960 -0.001 0.000 0.234 144 G C -0.788 174.189 174.900 0.128 0.000 1.284 144 G CA 0.712 45.854 45.100 0.070 0.000 0.873 144 G HN 0.930 nan 8.290 nan 0.000 0.549 145 Y N 0.557 120.864 120.300 0.013 0.000 2.705 145 Y HA -0.006 4.544 4.550 -0.000 0.000 0.025 145 Y C -1.633 174.377 175.900 0.183 0.000 1.956 145 Y CA -0.397 57.667 58.100 -0.060 0.000 1.280 145 Y CB -1.361 36.967 38.460 -0.220 0.000 1.946 145 Y HN 1.193 nan 8.280 nan 0.000 0.277 146 F N 8.954 129.049 119.950 0.243 0.000 2.690 146 F HA 0.765 5.292 4.527 -0.001 0.000 0.311 146 F C -2.825 173.251 175.800 0.460 0.000 1.111 146 F CA -1.524 56.669 58.000 0.322 0.000 1.003 146 F CB 1.969 41.052 39.000 0.139 0.000 1.283 146 F HN 0.226 nan 8.300 nan 0.000 0.442 147 P HA 0.259 nan 4.420 nan 0.000 0.332 147 P C -1.011 176.259 177.300 -0.050 0.000 1.298 147 P CA -0.171 62.392 63.100 -0.895 0.000 0.755 147 P CB 1.080 32.111 31.700 -1.115 0.000 1.465 148 E N -0.106 119.936 120.200 -0.263 0.000 2.392 148 E HA 0.276 4.626 4.350 -0.001 0.000 0.259 148 E C -1.914 174.639 176.600 -0.077 0.000 1.108 148 E CA -0.933 55.351 56.400 -0.193 0.000 0.916 148 E CB -0.265 29.183 29.700 -0.419 0.000 0.989 148 E HN 0.379 nan 8.360 nan 0.000 0.432 149 P HA 0.272 nan 4.420 nan 0.000 0.290 149 P C -0.962 176.344 177.300 0.010 0.000 1.302 149 P CA -0.720 62.365 63.100 -0.024 0.000 0.893 149 P CB 1.101 32.771 31.700 -0.049 0.000 1.272 150 V N -3.010 116.841 119.914 -0.105 0.000 2.630 150 V HA 0.840 4.959 4.120 -0.001 0.000 0.305 150 V C -0.046 175.973 176.094 -0.125 0.000 1.046 150 V CA -0.631 61.556 62.300 -0.188 0.000 0.934 150 V CB 1.062 32.590 31.823 -0.491 0.000 1.003 150 V HN 0.730 nan 8.190 nan 0.000 0.451 151 T N 1.228 115.713 114.554 -0.114 0.000 2.795 151 T HA 0.752 5.102 4.350 -0.001 0.000 0.282 151 T C -0.593 174.029 174.700 -0.131 0.000 0.980 151 T CA -0.553 61.490 62.100 -0.096 0.000 1.012 151 T CB 1.287 70.110 68.868 -0.075 0.000 0.936 151 T HN 0.927 nan 8.240 nan 0.000 0.457 152 V N 4.424 124.263 119.914 -0.126 0.000 2.487 152 V HA 0.725 4.845 4.120 -0.001 0.000 0.298 152 V C 0.508 176.491 176.094 -0.185 0.000 1.028 152 V CA -0.719 61.462 62.300 -0.199 0.000 0.860 152 V CB 1.494 33.198 31.823 -0.197 0.000 0.991 152 V HN 1.269 nan 8.190 nan 0.000 0.427 153 T N 0.155 114.555 114.554 -0.257 0.000 2.916 153 T HA 0.754 5.104 4.350 -0.001 0.000 0.292 153 T C -1.406 173.107 174.700 -0.311 0.000 1.064 153 T CA -0.732 61.272 62.100 -0.160 0.000 1.011 153 T CB 1.946 70.776 68.868 -0.063 0.000 1.152 153 T HN 0.442 nan 8.240 nan 0.000 0.510 154 W N 0.441 121.730 121.300 -0.019 0.000 2.587 154 W HA 0.555 5.214 4.660 -0.001 0.000 0.324 154 W C 0.384 176.901 176.519 -0.004 0.000 1.040 154 W CA -0.482 56.856 57.345 -0.012 0.000 1.222 154 W CB 0.667 30.116 29.460 -0.019 0.000 1.381 154 W HN 0.971 nan 8.180 nan 0.000 0.483 155 N N 2.640 121.471 118.700 0.219 0.000 2.707 155 N HA -0.287 4.453 4.740 -0.001 0.000 0.253 155 N C 0.218 175.778 175.510 0.084 0.000 0.998 155 N CA 0.905 54.037 53.050 0.137 0.000 0.751 155 N CB -0.755 37.820 38.487 0.147 0.000 0.920 155 N HN 0.574 nan 8.380 nan 0.000 0.539 156 S N -3.138 112.590 115.700 0.047 0.000 3.228 156 S HA -0.206 4.264 4.470 -0.001 0.000 0.282 156 S C 1.347 175.963 174.600 0.026 0.000 1.286 156 S CA 1.618 59.830 58.200 0.020 0.000 1.066 156 S CB -1.522 61.691 63.200 0.021 0.000 1.277 156 S HN 1.319 nan 8.310 nan 0.000 0.661 157 G N -0.241 108.589 108.800 0.051 0.000 2.218 157 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.216 157 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.216 157 G C 0.885 175.818 174.900 0.054 0.000 0.994 157 G CA 0.851 45.981 45.100 0.049 0.000 0.637 157 G HN 1.601 nan 8.290 nan 0.000 0.505 158 S N -0.369 115.366 115.700 0.058 0.000 2.447 158 S HA 0.260 4.729 4.470 -0.001 0.000 0.233 158 S C 1.153 175.785 174.600 0.052 0.000 1.006 158 S CA 0.617 58.846 58.200 0.048 0.000 0.957 158 S CB 0.036 63.264 63.200 0.047 0.000 0.773 158 S HN 0.512 nan 8.310 nan 0.000 0.507 159 L N 2.871 124.145 121.223 0.085 0.000 2.288 159 L HA 0.328 4.668 4.340 -0.001 0.000 0.283 159 L C 0.700 177.611 176.870 0.068 0.000 1.072 159 L CA -0.351 54.530 54.840 0.068 0.000 0.862 159 L CB 0.918 43.035 42.059 0.096 0.000 1.245 159 L HN 0.423 nan 8.230 nan 0.000 0.432 160 S N -0.916 114.794 115.700 0.016 0.000 2.731 160 S HA 0.124 4.593 4.470 -0.001 0.000 0.244 160 S C 0.840 175.405 174.600 -0.058 0.000 1.084 160 S CA -0.346 57.854 58.200 -0.001 0.000 0.877 160 S CB 0.348 63.548 63.200 -0.001 0.000 0.798 160 S HN 0.418 nan 8.310 nan 0.000 0.496 161 S N 1.240 116.903 115.700 -0.062 0.000 2.572 161 S HA 0.503 4.972 4.470 -0.001 0.000 0.279 161 S C 1.310 175.835 174.600 -0.126 0.000 1.341 161 S CA 0.379 58.524 58.200 -0.092 0.000 1.043 161 S CB 0.509 63.672 63.200 -0.062 0.000 0.887 161 S HN 1.149 nan 8.310 nan 0.000 0.516 162 G N 0.978 109.680 108.800 -0.163 0.000 2.168 162 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.263 162 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.263 162 G C 0.019 174.780 174.900 -0.231 0.000 0.977 162 G CA 0.144 45.145 45.100 -0.166 0.000 0.659 162 G HN 0.698 nan 8.290 nan 0.000 0.533 163 V N 2.651 122.398 119.914 -0.277 0.000 2.350 163 V HA 0.461 4.581 4.120 -0.001 0.000 0.276 163 V C 0.046 175.927 176.094 -0.355 0.000 1.028 163 V CA -0.827 61.332 62.300 -0.234 0.000 0.860 163 V CB 1.297 33.086 31.823 -0.058 0.000 0.990 163 V HN 0.342 nan 8.190 nan 0.000 0.453 164 H N 2.710 121.693 119.070 -0.145 0.000 2.511 164 H HA 0.437 4.993 4.556 -0.000 0.000 0.328 164 H C -0.394 174.680 175.328 -0.424 0.000 1.044 164 H CA -0.331 55.526 56.048 -0.319 0.000 1.212 164 H CB 2.015 31.534 29.762 -0.404 0.000 1.428 164 H HN 0.502 nan 8.280 nan 0.000 0.483 165 T N 4.872 119.245 114.554 -0.302 0.000 2.779 165 T HA 0.324 4.673 4.350 -0.001 0.000 0.280 165 T C -0.103 174.416 174.700 -0.301 0.000 0.987 165 T CA -0.574 61.404 62.100 -0.203 0.000 0.966 165 T CB 0.327 69.186 68.868 -0.015 0.000 0.933 165 T HN 0.209 nan 8.240 nan 0.000 0.442 166 F N 3.631 123.652 119.950 0.118 0.000 2.408 166 F HA 0.422 4.949 4.527 -0.000 0.000 0.344 166 F C -1.821 174.033 175.800 0.090 0.000 1.112 166 F CA -2.662 55.397 58.000 0.098 0.000 1.096 166 F CB 0.248 39.303 39.000 0.091 0.000 1.129 166 F HN 0.316 nan 8.300 nan 0.000 0.486 167 P HA 0.041 nan 4.420 nan 0.000 0.266 167 P C -0.739 176.672 177.300 0.186 0.000 1.186 167 P CA -0.141 63.055 63.100 0.161 0.000 0.767 167 P CB 0.447 32.229 31.700 0.137 0.000 0.820 168 A N 2.870 125.785 122.820 0.157 0.000 2.401 168 A HA 0.389 4.709 4.320 -0.001 0.000 0.259 168 A C -0.185 177.559 177.584 0.267 0.000 1.103 168 A CA -0.217 51.946 52.037 0.210 0.000 0.789 168 A CB 0.026 19.105 19.000 0.131 0.000 1.035 168 A HN 0.367 nan 8.150 nan 0.000 0.491 169 V N 3.756 123.816 119.914 0.243 0.000 2.483 169 V HA 0.302 4.422 4.120 -0.001 0.000 0.295 169 V C 0.028 176.190 176.094 0.114 0.000 1.035 169 V CA -0.663 61.742 62.300 0.176 0.000 0.896 169 V CB 1.294 33.175 31.823 0.098 0.000 0.986 169 V HN 0.837 nan 8.190 nan 0.000 0.447 170 L N 3.812 125.036 121.223 0.003 0.000 2.417 170 L HA 0.507 4.847 4.340 -0.001 0.000 0.268 170 L C -0.044 176.732 176.870 -0.157 0.000 1.158 170 L CA 0.496 55.185 54.840 -0.252 0.000 0.819 170 L CB 1.121 42.994 42.059 -0.311 0.000 1.112 170 L HN 0.840 nan 8.230 nan 0.000 0.458 171 Q N 2.498 122.180 119.800 -0.196 0.000 3.258 171 Q HA 0.301 4.641 4.340 -0.001 0.000 0.214 171 Q C -0.341 175.576 176.000 -0.138 0.000 0.873 171 Q CA 0.308 56.037 55.803 -0.123 0.000 0.752 171 Q CB 0.644 29.335 28.738 -0.078 0.000 1.396 171 Q HN 0.711 nan 8.270 nan 0.000 0.463 172 S N 3.642 119.260 115.700 -0.138 0.000 3.697 172 S HA -0.193 4.276 4.470 -0.001 0.000 0.388 172 S C -0.323 174.159 174.600 -0.198 0.000 0.941 172 S CA 1.284 59.401 58.200 -0.138 0.000 1.247 172 S CB -1.576 61.565 63.200 -0.099 0.000 0.904 172 S HN 0.971 nan 8.310 nan 0.000 0.518 173 D N -1.135 119.103 120.400 -0.271 0.000 3.090 173 D HA -0.179 4.461 4.640 -0.001 0.000 0.215 173 D C -0.291 175.765 176.300 -0.406 0.000 1.140 173 D CA 1.594 55.339 54.000 -0.425 0.000 0.937 173 D CB -1.010 39.519 40.800 -0.452 0.000 1.108 173 D HN 0.660 nan 8.370 nan 0.000 0.420 174 L N 0.563 121.608 121.223 -0.297 0.000 2.439 174 L HA 0.430 4.770 4.340 -0.001 0.000 0.270 174 L C -0.418 176.275 176.870 -0.296 0.000 0.972 174 L CA -1.040 53.674 54.840 -0.209 0.000 0.836 174 L CB 1.126 43.115 42.059 -0.116 0.000 1.255 174 L HN -0.128 nan 8.230 nan 0.000 0.404 175 Y N 1.349 121.427 120.300 -0.369 0.000 2.304 175 Y HA 0.376 4.926 4.550 -0.000 0.000 0.327 175 Y C 0.739 176.353 175.900 -0.476 0.000 1.209 175 Y CA 0.132 57.913 58.100 -0.530 0.000 1.299 175 Y CB 1.565 39.462 38.460 -0.939 0.000 1.249 175 Y HN 0.377 nan 8.280 nan 0.000 0.519 176 T N 4.967 119.545 114.554 0.040 0.000 2.886 176 T HA 0.634 4.983 4.350 -0.001 0.000 0.292 176 T C -1.373 173.477 174.700 0.250 0.000 1.012 176 T CA -0.679 61.522 62.100 0.167 0.000 0.982 176 T CB 0.885 69.823 68.868 0.116 0.000 1.018 176 T HN 0.450 nan 8.240 nan 0.000 0.451 177 L N 0.811 122.224 121.223 0.318 0.000 2.359 177 L HA 1.033 5.372 4.340 -0.001 0.000 0.256 177 L C -0.435 176.574 176.870 0.231 0.000 1.026 177 L CA -1.000 53.999 54.840 0.266 0.000 0.828 177 L CB 1.644 43.864 42.059 0.270 0.000 1.406 177 L HN 0.625 nan 8.230 nan 0.000 0.413 178 S N -0.270 115.601 115.700 0.284 0.000 2.632 178 S HA 0.914 5.384 4.470 -0.001 0.000 0.289 178 S C -0.614 174.263 174.600 0.462 0.000 1.115 178 S CA -0.512 57.874 58.200 0.310 0.000 0.889 178 S CB 1.505 64.843 63.200 0.230 0.000 1.116 178 S HN 1.073 nan 8.310 nan 0.000 0.486 179 S N 0.377 116.333 115.700 0.426 0.000 2.570 179 S HA 0.862 5.331 4.470 -0.001 0.000 0.286 179 S C -1.142 173.789 174.600 0.552 0.000 1.099 179 S CA -0.419 58.065 58.200 0.472 0.000 0.913 179 S CB 1.392 64.854 63.200 0.438 0.000 1.085 179 S HN 1.479 nan 8.310 nan 0.000 0.480 180 S N 1.583 117.516 115.700 0.388 0.000 2.540 180 S HA 0.780 5.250 4.470 -0.001 0.000 0.275 180 S C -1.245 173.236 174.600 -0.199 0.000 1.123 180 S CA -0.727 57.554 58.200 0.135 0.000 0.907 180 S CB 1.370 64.709 63.200 0.231 0.000 1.081 180 S HN 0.985 nan 8.310 nan 0.000 0.476 181 V N 1.948 121.521 119.914 -0.569 0.000 2.656 181 V HA 0.757 4.877 4.120 -0.001 0.000 0.307 181 V C -0.982 174.867 176.094 -0.408 0.000 1.051 181 V CA -0.100 61.812 62.300 -0.647 0.000 0.893 181 V CB 2.166 33.268 31.823 -1.202 0.000 0.999 181 V HN 1.102 nan 8.190 nan 0.000 0.426 182 T N 6.620 121.023 114.554 -0.251 0.000 2.788 182 T HA 0.591 4.941 4.350 -0.001 0.000 0.296 182 T C -0.418 174.192 174.700 -0.150 0.000 1.009 182 T CA -0.233 61.764 62.100 -0.171 0.000 0.949 182 T CB 0.998 69.818 68.868 -0.079 0.000 0.946 182 T HN 1.027 nan 8.240 nan 0.000 0.453 183 V N 2.053 121.878 119.914 -0.148 0.000 2.919 183 V HA 0.803 4.923 4.120 -0.001 0.000 0.316 183 V C -3.003 173.074 176.094 -0.028 0.000 1.077 183 V CA -3.497 58.754 62.300 -0.082 0.000 0.977 183 V CB 1.594 33.373 31.823 -0.074 0.000 1.039 183 V HN 0.403 nan 8.190 nan 0.000 0.441 184 P HA 0.183 nan 4.420 nan 0.000 0.268 184 P C 0.745 178.086 177.300 0.068 0.000 1.204 184 P CA 0.255 63.371 63.100 0.027 0.000 0.768 184 P CB 0.804 32.519 31.700 0.025 0.000 0.842 185 S N 0.271 116.016 115.700 0.076 0.000 2.561 185 S HA -0.085 4.384 4.470 -0.001 0.000 0.225 185 S C 1.450 176.115 174.600 0.108 0.000 0.977 185 S CA 0.691 58.968 58.200 0.129 0.000 0.926 185 S CB -0.979 62.291 63.200 0.118 0.000 0.769 185 S HN 0.481 nan 8.310 nan 0.000 0.533 186 S N 0.233 115.975 115.700 0.071 0.000 2.603 186 S HA 0.055 4.524 4.470 -0.001 0.000 0.229 186 S C 1.272 175.905 174.600 0.056 0.000 0.972 186 S CA 0.756 58.986 58.200 0.050 0.000 0.935 186 S CB -0.457 62.763 63.200 0.034 0.000 0.769 186 S HN 0.469 nan 8.310 nan 0.000 0.536 187 T N -0.266 114.343 114.554 0.093 0.000 2.955 187 T HA 0.266 4.615 4.350 -0.001 0.000 0.251 187 T C -0.722 174.084 174.700 0.176 0.000 1.002 187 T CA -0.293 61.869 62.100 0.105 0.000 0.970 187 T CB 0.152 69.076 68.868 0.093 0.000 1.091 187 T HN 0.630 nan 8.240 nan 0.000 0.495 188 W N 3.306 124.605 121.300 -0.002 0.000 2.819 188 W HA 0.503 5.162 4.660 -0.001 0.000 0.337 188 W C -2.430 174.093 176.519 0.006 0.000 1.077 188 W CA -2.174 55.173 57.345 0.003 0.000 1.226 188 W CB 1.746 31.204 29.460 -0.003 0.000 1.419 188 W HN -0.234 nan 8.180 nan 0.000 0.502 189 P HA 0.034 nan 4.420 nan 0.000 0.254 189 P C 0.710 177.727 177.300 -0.472 0.000 1.494 189 P CA 0.367 62.676 63.100 -1.319 0.000 0.961 189 P CB 0.217 30.953 31.700 -1.606 0.000 1.493 190 S N -1.146 114.422 115.700 -0.220 0.000 2.382 190 S HA -0.060 4.410 4.470 -0.001 0.000 0.228 190 S C 0.943 175.515 174.600 -0.045 0.000 1.027 190 S CA 0.751 58.887 58.200 -0.106 0.000 0.991 190 S CB -0.451 62.718 63.200 -0.052 0.000 0.823 190 S HN 0.170 nan 8.310 nan 0.000 0.469 191 E N 2.131 122.339 120.200 0.013 0.000 2.214 191 E HA 0.350 4.700 4.350 -0.001 0.000 0.274 191 E C -0.278 176.407 176.600 0.141 0.000 0.977 191 E CA -0.264 56.178 56.400 0.069 0.000 0.827 191 E CB 1.643 31.397 29.700 0.089 0.000 1.130 191 E HN 0.464 nan 8.360 nan 0.000 0.394 192 T N -1.688 112.951 114.554 0.140 0.000 2.869 192 T HA 0.362 4.712 4.350 -0.001 0.000 0.295 192 T C 0.070 174.930 174.700 0.267 0.000 0.987 192 T CA -0.690 61.533 62.100 0.205 0.000 1.109 192 T CB 0.541 69.493 68.868 0.141 0.000 0.932 192 T HN 0.080 nan 8.240 nan 0.000 0.518 193 V N 4.367 124.501 119.914 0.367 0.000 2.326 193 V HA 0.443 4.562 4.120 -0.001 0.000 0.281 193 V C 0.213 176.516 176.094 0.348 0.000 1.015 193 V CA -0.662 61.818 62.300 0.300 0.000 0.823 193 V CB 1.243 33.146 31.823 0.134 0.000 1.009 193 V HN 1.152 nan 8.190 nan 0.000 0.436 194 T N 3.864 118.610 114.554 0.319 0.000 2.856 194 T HA 0.436 4.785 4.350 -0.001 0.000 0.283 194 T C -0.134 174.642 174.700 0.128 0.000 1.008 194 T CA -0.404 61.826 62.100 0.216 0.000 0.997 194 T CB 1.412 70.349 68.868 0.116 0.000 0.992 194 T HN 0.911 nan 8.240 nan 0.000 0.454 195 c N 3.321 121.805 118.600 -0.193 0.000 2.358 195 c HA 0.688 5.258 4.570 -0.001 0.000 0.342 195 c C -0.219 173.626 174.090 -0.408 0.000 1.234 195 c CA -1.065 54.821 56.329 -0.738 0.000 1.969 195 c CB -0.075 41.572 42.510 -1.438 0.000 2.346 195 c HN 0.788 nan 8.230 nan 0.000 0.525 196 N N 3.424 121.888 118.700 -0.393 0.000 2.558 196 N HA 0.375 5.115 4.740 -0.001 0.000 0.242 196 N C -0.906 174.459 175.510 -0.242 0.000 0.979 196 N CA -0.191 52.719 53.050 -0.234 0.000 0.931 196 N CB 1.765 40.162 38.487 -0.151 0.000 1.122 196 N HN 0.645 nan 8.380 nan 0.000 0.508 197 V N 1.019 120.803 119.914 -0.217 0.000 2.481 197 V HA 0.698 4.817 4.120 -0.001 0.000 0.286 197 V C 0.283 176.290 176.094 -0.145 0.000 1.042 197 V CA -0.752 61.428 62.300 -0.201 0.000 0.928 197 V CB 1.278 32.971 31.823 -0.216 0.000 0.986 197 V HN 0.697 nan 8.190 nan 0.000 0.462 198 A N 3.066 125.807 122.820 -0.130 0.000 2.343 198 A HA 0.707 5.027 4.320 -0.001 0.000 0.308 198 A C -1.002 176.548 177.584 -0.057 0.000 1.092 198 A CA -0.479 51.507 52.037 -0.086 0.000 0.751 198 A CB 0.819 19.772 19.000 -0.079 0.000 1.203 198 A HN 0.964 nan 8.150 nan 0.000 0.452 199 H N 3.995 122.972 119.070 -0.156 0.000 2.675 199 H HA 0.448 5.003 4.556 -0.001 0.000 0.258 199 H C -2.412 172.862 175.328 -0.090 0.000 1.271 199 H CA -2.105 53.850 56.048 -0.155 0.000 1.462 199 H CB 1.297 30.956 29.762 -0.172 0.000 1.467 199 H HN 0.330 nan 8.280 nan 0.000 0.501 200 P HA -0.179 nan 4.420 nan 0.000 0.216 200 P C 1.267 178.400 177.300 -0.279 0.000 1.150 200 P CA 1.888 64.864 63.100 -0.207 0.000 0.843 200 P CB 0.269 31.875 31.700 -0.157 0.000 0.787 201 A N 0.192 122.709 122.820 -0.504 0.000 1.877 201 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 201 A C 2.230 179.668 177.584 -0.244 0.000 1.186 201 A CA 2.343 54.148 52.037 -0.387 0.000 0.620 201 A CB -1.533 17.210 19.000 -0.429 0.000 0.822 201 A HN 0.351 nan 8.150 nan 0.000 0.443 202 S N -1.722 113.820 115.700 -0.264 0.000 2.631 202 S HA 0.220 4.690 4.470 -0.001 0.000 0.217 202 S C 0.771 175.373 174.600 0.003 0.000 0.958 202 S CA 0.969 59.188 58.200 0.031 0.000 0.920 202 S CB -0.305 63.074 63.200 0.298 0.000 0.776 202 S HN 1.239 nan 8.310 nan 0.000 0.517 203 S N 0.296 115.957 115.700 -0.065 0.000 3.561 203 S HA -0.155 4.315 4.470 -0.001 0.000 0.318 203 S C 0.087 174.677 174.600 -0.018 0.000 1.181 203 S CA 1.003 59.176 58.200 -0.043 0.000 0.916 203 S CB -2.194 60.990 63.200 -0.027 0.000 0.966 203 S HN 0.820 nan 8.310 nan 0.000 0.550 204 T N 2.107 116.664 114.554 0.004 0.000 2.806 204 T HA 0.586 4.935 4.350 -0.001 0.000 0.290 204 T C -0.231 174.459 174.700 -0.017 0.000 0.966 204 T CA -0.354 61.752 62.100 0.009 0.000 1.060 204 T CB 1.381 70.272 68.868 0.039 0.000 0.927 204 T HN 0.194 nan 8.240 nan 0.000 0.485 205 K N 2.132 122.514 120.400 -0.030 0.000 2.426 205 K HA 0.699 5.019 4.320 -0.001 0.000 0.254 205 K C -1.389 175.181 176.600 -0.051 0.000 0.936 205 K CA -0.528 55.732 56.287 -0.046 0.000 0.801 205 K CB 1.854 34.329 32.500 -0.041 0.000 1.139 205 K HN 0.366 nan 8.250 nan 0.000 0.424 206 V N 2.586 122.457 119.914 -0.072 0.000 2.686 206 V HA 0.414 4.534 4.120 -0.001 0.000 0.306 206 V C -1.190 174.853 176.094 -0.086 0.000 1.065 206 V CA -0.996 61.260 62.300 -0.073 0.000 0.894 206 V CB 2.247 34.017 31.823 -0.088 0.000 1.004 206 V HN 0.650 nan 8.190 nan 0.000 0.424 207 D N 3.162 123.525 120.400 -0.061 0.000 2.303 207 D HA 0.493 5.133 4.640 -0.001 0.000 0.236 207 D C -0.431 175.846 176.300 -0.039 0.000 1.068 207 D CA -0.448 53.518 54.000 -0.058 0.000 0.830 207 D CB 2.188 42.970 40.800 -0.030 0.000 1.109 207 D HN 0.368 nan 8.370 nan 0.000 0.496 208 K N 1.767 122.136 120.400 -0.051 0.000 2.449 208 K HA 0.197 4.517 4.320 -0.001 0.000 0.257 208 K C -0.421 176.209 176.600 0.051 0.000 0.989 208 K CA -0.684 55.600 56.287 -0.006 0.000 0.916 208 K CB 1.003 33.484 32.500 -0.031 0.000 1.136 208 K HN 0.098 nan 8.250 nan 0.000 0.439 209 K N 4.730 125.182 120.400 0.088 0.000 2.298 209 K HA 0.170 4.490 4.320 -0.001 0.000 0.280 209 K C -0.324 176.396 176.600 0.200 0.000 1.032 209 K CA -0.476 55.899 56.287 0.146 0.000 0.958 209 K CB 0.515 33.090 32.500 0.126 0.000 0.978 209 K HN 0.491 nan 8.250 nan 0.000 0.472 210 I N 5.790 126.532 120.570 0.287 0.000 2.269 210 I HA 0.089 4.259 4.170 -0.001 0.000 0.293 210 I C 0.089 176.510 176.117 0.506 0.000 1.106 210 I CA -0.289 61.214 61.300 0.339 0.000 1.248 210 I CB 0.308 38.466 38.000 0.263 0.000 1.444 210 I HN 0.319 nan 8.210 nan 0.000 0.497 211 V N 9.741 129.872 119.914 0.361 0.000 2.539 211 V HA 0.514 4.634 4.120 -0.001 0.000 0.292 211 V C -1.577 174.709 176.094 0.318 0.000 1.045 211 V CA -1.565 60.904 62.300 0.282 0.000 0.945 211 V CB 1.916 33.823 31.823 0.140 0.000 0.993 211 V HN 0.556 nan 8.190 nan 0.000 0.464 212 P HA 0.203 nan 4.420 nan 0.000 0.280 212 P C -0.244 177.125 177.300 0.114 0.000 1.278 212 P CA -0.147 63.034 63.100 0.136 0.000 0.787 212 P CB 0.277 31.870 31.700 -0.177 0.000 1.163 213 R N 0.000 120.558 120.500 0.096 0.000 2.786 213 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 213 R CA 0.000 56.143 56.100 0.072 0.000 0.921 213 R CB 0.000 30.327 30.300 0.045 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535