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 3ijh_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVMLVESGGG LVQPGNSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IAKGYTTEYS ASVKGRFTIS RDNSQSILYL QLRAEDSATY YcARDISPSF DATA SEQUENCE AYWGQGTLVT VSAATTTAPS VYPLVPGXXX XXGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR 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 0.000 176.558 176.600 -0.070 0.000 1.382 1 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 2 V N 5.489 125.290 119.914 -0.188 0.000 2.521 2 V HA 0.232 4.267 4.120 -0.142 0.000 0.286 2 V C 0.413 176.396 176.094 -0.185 0.000 1.034 2 V CA 0.507 62.631 62.300 -0.293 0.000 1.045 2 V CB 0.952 32.165 31.823 -1.016 0.000 0.974 2 V HN 0.629 nan 8.190 nan 0.000 0.480 3 M N 6.292 125.863 119.600 -0.048 0.000 2.326 3 M HA 0.527 4.922 4.480 -0.142 0.000 0.306 3 M C -1.472 174.846 176.300 0.030 0.000 1.054 3 M CA -0.665 54.627 55.300 -0.013 0.000 0.922 3 M CB 1.775 34.362 32.600 -0.021 0.000 1.632 3 M HN 0.323 nan 8.290 nan 0.000 0.436 4 L N 3.781 125.026 121.223 0.035 0.000 2.406 4 L HA 0.681 4.936 4.340 -0.142 0.000 0.272 4 L C -0.782 176.110 176.870 0.036 0.000 0.980 4 L CA -0.484 54.376 54.840 0.033 0.000 0.831 4 L CB 2.090 44.173 42.059 0.039 0.000 1.253 4 L HN 0.423 nan 8.230 nan 0.000 0.406 5 V N 2.703 122.621 119.914 0.007 0.000 2.482 5 V HA 0.454 4.488 4.120 -0.142 0.000 0.295 5 V C -0.385 175.725 176.094 0.027 0.000 1.026 5 V CA -0.845 61.469 62.300 0.023 0.000 0.856 5 V CB 1.836 33.662 31.823 0.005 0.000 1.001 5 V HN 0.639 nan 8.190 nan 0.000 0.424 6 E N 2.086 122.328 120.200 0.070 0.000 2.313 6 E HA 0.740 5.005 4.350 -0.142 0.000 0.272 6 E C -0.326 176.320 176.600 0.077 0.000 1.038 6 E CA -0.043 56.427 56.400 0.118 0.000 0.863 6 E CB 1.424 31.241 29.700 0.195 0.000 1.060 6 E HN 0.689 nan 8.360 nan 0.000 0.402 7 S N 0.073 115.819 115.700 0.077 0.000 2.618 7 S HA 0.723 5.108 4.470 -0.142 0.000 0.277 7 S C 0.426 175.034 174.600 0.014 0.000 1.138 7 S CA -0.365 57.853 58.200 0.031 0.000 0.844 7 S CB 1.889 65.099 63.200 0.016 0.000 1.127 7 S HN 0.784 nan 8.310 nan 0.000 0.474 8 G N 0.137 108.924 108.800 -0.020 0.000 2.201 8 G HA2 -0.099 3.776 3.960 -0.142 0.000 0.212 8 G HA3 -0.099 3.776 3.960 -0.142 0.000 0.212 8 G C 0.466 175.315 174.900 -0.085 0.000 0.994 8 G CA -0.130 44.939 45.100 -0.052 0.000 0.644 8 G HN 1.138 nan 8.290 nan 0.000 0.508 9 G N -0.321 108.435 108.800 -0.074 0.000 2.699 9 G HA2 0.697 4.572 3.960 -0.142 0.000 0.246 9 G HA3 0.697 4.572 3.960 -0.142 0.000 0.246 9 G C 0.827 175.674 174.900 -0.088 0.000 1.219 9 G CA 1.378 46.427 45.100 -0.086 0.000 0.866 9 G HN 1.886 nan 8.290 nan 0.000 0.572 10 G N -1.289 107.457 108.800 -0.090 0.000 2.291 10 G HA2 0.374 4.249 3.960 -0.142 0.000 0.249 10 G HA3 0.374 4.249 3.960 -0.142 0.000 0.249 10 G C -1.414 173.445 174.900 -0.068 0.000 1.340 10 G CA -0.231 44.814 45.100 -0.091 0.000 1.017 10 G HN 1.330 nan 8.290 nan 0.000 0.470 11 L N 0.594 121.794 121.223 -0.038 0.000 2.292 11 L HA 0.837 5.092 4.340 -0.142 0.000 0.284 11 L C 0.064 176.939 176.870 0.007 0.000 1.065 11 L CA -0.677 54.167 54.840 0.007 0.000 0.806 11 L CB 1.383 43.486 42.059 0.074 0.000 1.175 11 L HN 1.249 nan 8.230 nan 0.000 0.431 12 V N 5.193 125.114 119.914 0.012 0.000 2.709 12 V HA 0.504 4.538 4.120 -0.142 0.000 0.308 12 V C -0.743 175.364 176.094 0.022 0.000 1.062 12 V CA -0.690 61.609 62.300 -0.001 0.000 0.901 12 V CB 2.083 33.881 31.823 -0.042 0.000 1.003 12 V HN 0.834 nan 8.190 nan 0.000 0.425 13 Q N 5.578 125.388 119.800 0.016 0.000 2.373 13 Q HA 0.356 4.610 4.340 -0.142 0.000 0.255 13 Q C -2.449 173.560 176.000 0.015 0.000 0.980 13 Q CA -1.902 53.914 55.803 0.022 0.000 0.882 13 Q CB 0.417 29.162 28.738 0.013 0.000 1.249 13 Q HN 0.553 nan 8.270 nan 0.000 0.438 14 P HA 0.041 nan 4.420 nan 0.000 0.265 14 P C 0.682 177.988 177.300 0.010 0.000 1.193 14 P CA 0.957 64.069 63.100 0.020 0.000 0.765 14 P CB 0.451 32.164 31.700 0.022 0.000 0.823 15 G N 1.657 110.463 108.800 0.010 0.000 2.268 15 G HA2 -0.234 3.641 3.960 -0.142 0.000 0.240 15 G HA3 -0.234 3.641 3.960 -0.142 0.000 0.240 15 G C 0.569 175.465 174.900 -0.006 0.000 1.010 15 G CA -0.217 44.885 45.100 0.003 0.000 0.618 15 G HN 0.523 nan 8.290 nan 0.000 0.516 16 N N 0.630 119.323 118.700 -0.012 0.000 2.327 16 N HA 0.681 5.336 4.740 -0.142 0.000 0.257 16 N C 0.282 175.764 175.510 -0.045 0.000 1.281 16 N CA 0.443 53.476 53.050 -0.027 0.000 0.942 16 N CB 0.901 39.371 38.487 -0.028 0.000 1.199 16 N HN 0.309 nan 8.380 nan 0.000 0.532 17 S N -0.541 115.119 115.700 -0.067 0.000 2.689 17 S HA 0.777 5.162 4.470 -0.142 0.000 0.306 17 S C -1.227 173.291 174.600 -0.137 0.000 1.104 17 S CA -0.510 57.626 58.200 -0.106 0.000 0.973 17 S CB 1.601 64.741 63.200 -0.101 0.000 1.121 17 S HN 0.395 nan 8.310 nan 0.000 0.523 18 L N 1.475 122.578 121.223 -0.201 0.000 2.549 18 L HA 0.542 4.796 4.340 -0.142 0.000 0.259 18 L C -1.158 175.545 176.870 -0.278 0.000 0.934 18 L CA -0.270 54.436 54.840 -0.223 0.000 0.865 18 L CB 1.874 43.783 42.059 -0.249 0.000 1.352 18 L HN 0.683 nan 8.230 nan 0.000 0.410 19 R N 4.504 124.874 120.500 -0.216 0.000 2.387 19 R HA 0.745 4.999 4.340 -0.142 0.000 0.314 19 R C -1.526 174.671 176.300 -0.172 0.000 0.958 19 R CA -0.626 55.351 56.100 -0.204 0.000 0.846 19 R CB 0.989 31.208 30.300 -0.135 0.000 1.147 19 R HN 0.756 nan 8.270 nan 0.000 0.447 20 L N 2.741 123.821 121.223 -0.240 0.000 2.344 20 L HA 0.487 4.742 4.340 -0.142 0.000 0.272 20 L C 0.090 177.009 176.870 0.082 0.000 1.035 20 L CA -0.707 54.032 54.840 -0.168 0.000 0.807 20 L CB 1.923 43.722 42.059 -0.433 0.000 1.237 20 L HN 0.748 nan 8.230 nan 0.000 0.442 21 S N 0.174 115.971 115.700 0.162 0.000 2.600 21 S HA 0.579 4.963 4.470 -0.142 0.000 0.300 21 S C -0.870 173.829 174.600 0.165 0.000 1.087 21 S CA -0.806 57.470 58.200 0.127 0.000 0.965 21 S CB 1.982 65.215 63.200 0.055 0.000 1.089 21 S HN 0.719 nan 8.310 nan 0.000 0.496 22 c N 2.641 121.240 118.600 -0.001 0.000 2.789 22 c HA 0.778 5.263 4.570 -0.142 0.000 0.324 22 c C 0.304 174.294 174.090 -0.168 0.000 1.042 22 c CA -0.144 56.152 56.329 -0.055 0.000 1.396 22 c CB -0.852 41.542 42.510 -0.194 0.000 1.870 22 c HN 1.190 nan 8.230 nan 0.000 0.470 23 A N 4.709 127.444 122.820 -0.142 0.000 2.366 23 A HA 0.731 4.966 4.320 -0.142 0.000 0.272 23 A C 0.544 178.026 177.584 -0.170 0.000 1.135 23 A CA 0.431 52.353 52.037 -0.191 0.000 0.804 23 A CB 0.438 19.355 19.000 -0.139 0.000 1.064 23 A HN 1.332 nan 8.150 nan 0.000 0.499 24 T N -0.577 113.818 114.554 -0.265 0.000 2.916 24 T HA 0.861 5.125 4.350 -0.142 0.000 0.292 24 T C -0.331 174.190 174.700 -0.298 0.000 1.064 24 T CA 0.074 62.051 62.100 -0.204 0.000 1.011 24 T CB 1.564 70.348 68.868 -0.140 0.000 1.152 24 T HN 2.009 nan 8.240 nan 0.000 0.510 25 S N -0.953 114.602 115.700 -0.243 0.000 2.595 25 S HA 0.663 5.047 4.470 -0.142 0.000 0.270 25 S C 0.536 175.045 174.600 -0.153 0.000 1.145 25 S CA -0.096 57.943 58.200 -0.267 0.000 0.825 25 S CB 0.818 63.921 63.200 -0.162 0.000 1.107 25 S HN 2.540 nan 8.310 nan 0.000 0.461 26 G N 0.150 108.868 108.800 -0.136 0.000 2.157 26 G HA2 0.039 3.914 3.960 -0.142 0.000 0.239 26 G HA3 0.039 3.914 3.960 -0.142 0.000 0.239 26 G C -0.241 174.732 174.900 0.121 0.000 0.982 26 G CA 0.524 45.619 45.100 -0.008 0.000 0.650 26 G HN 2.084 nan 8.290 nan 0.000 0.527 27 F N -2.304 117.601 119.950 -0.076 0.000 2.713 27 F HA 0.709 5.143 4.527 -0.155 0.000 0.311 27 F C -0.135 175.708 175.800 0.072 0.000 1.141 27 F CA -0.978 57.005 58.000 -0.028 0.000 0.939 27 F CB 0.463 39.367 39.000 -0.161 0.000 1.325 27 F HN -0.002 nan 8.300 nan 0.000 0.453 28 T N 3.485 118.205 114.554 0.276 0.000 2.961 28 T HA 0.062 4.326 4.350 -0.142 0.000 0.270 28 T C 0.819 175.725 174.700 0.342 0.000 0.926 28 T CA 0.081 62.309 62.100 0.214 0.000 1.112 28 T CB -0.551 68.454 68.868 0.229 0.000 0.926 28 T HN 0.578 nan 8.240 nan 0.000 0.612 29 F N 3.948 123.823 119.950 -0.125 0.000 2.063 29 F HA -0.265 4.194 4.527 -0.114 0.000 0.298 29 F C 2.648 178.600 175.800 0.254 0.000 1.105 29 F CA 2.390 60.371 58.000 -0.031 0.000 1.215 29 F CB -0.819 38.062 39.000 -0.199 0.000 0.972 29 F HN 0.583 nan 8.300 nan 0.000 0.483 30 T N -3.014 111.641 114.554 0.168 0.000 3.051 30 T HA -0.126 4.139 4.350 -0.142 0.000 0.269 30 T C 1.497 176.246 174.700 0.082 0.000 1.127 30 T CA 1.271 63.445 62.100 0.122 0.000 1.107 30 T CB -0.546 68.451 68.868 0.215 0.000 0.898 30 T HN 0.229 nan 8.240 nan 0.000 0.517 31 D N 0.104 120.586 120.400 0.137 0.000 2.317 31 D HA 0.101 4.656 4.640 -0.142 0.000 0.211 31 D C -0.354 175.860 176.300 -0.144 0.000 0.966 31 D CA 0.605 54.597 54.000 -0.013 0.000 0.876 31 D CB -0.021 40.752 40.800 -0.044 0.000 0.927 31 D HN 0.540 nan 8.370 nan 0.000 0.519 32 Y N -0.314 120.008 120.300 0.036 0.000 2.377 32 Y HA 0.231 4.784 4.550 0.005 0.000 0.339 32 Y C 0.133 176.046 175.900 0.022 0.000 1.011 32 Y CA -1.287 56.834 58.100 0.035 0.000 1.093 32 Y CB 0.806 39.278 38.460 0.021 0.000 1.201 32 Y HN -0.205 nan 8.280 nan 0.000 0.455 33 Y N 2.893 123.136 120.300 -0.095 0.000 2.550 33 Y HA 0.126 4.543 4.550 -0.220 0.000 0.343 33 Y C 0.196 176.020 175.900 -0.128 0.000 1.245 33 Y CA -0.487 57.497 58.100 -0.194 0.000 1.462 33 Y CB 0.315 38.562 38.460 -0.355 0.000 1.340 33 Y HN 0.337 nan 8.280 nan 0.000 0.604 34 M N 1.729 121.340 119.600 0.018 0.000 2.327 34 M HA 0.332 4.727 4.480 -0.142 0.000 0.298 34 M C -0.652 175.638 176.300 -0.017 0.000 1.065 34 M CA -0.650 54.609 55.300 -0.068 0.000 0.916 34 M CB 2.050 34.605 32.600 -0.076 0.000 1.630 34 M HN 0.485 nan 8.290 nan 0.000 0.442 35 S N 1.305 116.883 115.700 -0.204 0.000 2.568 35 S HA 0.719 5.104 4.470 -0.142 0.000 0.302 35 S C -1.547 172.891 174.600 -0.269 0.000 1.082 35 S CA -0.542 57.625 58.200 -0.054 0.000 1.009 35 S CB 1.453 64.644 63.200 -0.015 0.000 1.069 35 S HN 0.590 nan 8.310 nan 0.000 0.500 36 W N 1.215 122.496 121.300 -0.032 0.000 2.606 36 W HA 0.685 5.264 4.660 -0.136 0.000 0.332 36 W C -0.907 175.633 176.519 0.035 0.000 1.052 36 W CA -0.479 56.880 57.345 0.024 0.000 1.223 36 W CB 1.289 30.799 29.460 0.083 0.000 1.383 36 W HN 0.291 nan 8.180 nan 0.000 0.524 37 V N 3.316 123.501 119.914 0.452 0.000 2.876 37 V HA 0.642 4.677 4.120 -0.142 0.000 0.312 37 V C -0.319 176.022 176.094 0.410 0.000 1.085 37 V CA -1.349 61.215 62.300 0.440 0.000 0.945 37 V CB 1.930 34.099 31.823 0.576 0.000 1.017 37 V HN 0.620 nan 8.190 nan 0.000 0.428 38 R N 2.466 123.088 120.500 0.204 0.000 2.867 38 R HA 0.854 5.109 4.340 -0.142 0.000 0.268 38 R C -1.202 175.117 176.300 0.033 0.000 1.014 38 R CA -0.925 55.109 56.100 -0.110 0.000 0.946 38 R CB 2.350 32.238 30.300 -0.687 0.000 1.208 38 R HN 0.651 nan 8.270 nan 0.000 0.477 39 Q N 1.555 121.331 119.800 -0.040 0.000 2.406 39 Q HA 0.359 4.614 4.340 -0.142 0.000 0.244 39 Q C -2.689 173.314 176.000 0.005 0.000 0.884 39 Q CA -1.994 53.844 55.803 0.059 0.000 0.813 39 Q CB 2.552 31.409 28.738 0.198 0.000 1.368 39 Q HN 0.470 nan 8.270 nan 0.000 0.439 40 P HA 0.107 nan 4.420 nan 0.000 0.269 40 P C -2.563 174.758 177.300 0.035 0.000 1.215 40 P CA -0.871 62.242 63.100 0.021 0.000 0.780 40 P CB 0.012 31.731 31.700 0.033 0.000 0.898 41 P HA -0.011 nan 4.420 nan 0.000 0.261 41 P C 0.997 178.324 177.300 0.045 0.000 1.183 41 P CA 1.542 64.665 63.100 0.039 0.000 0.761 41 P CB -0.212 31.513 31.700 0.042 0.000 0.785 42 G N 1.610 110.436 108.800 0.043 0.000 2.168 42 G HA2 -0.237 3.638 3.960 -0.142 0.000 0.263 42 G HA3 -0.237 3.638 3.960 -0.142 0.000 0.263 42 G C 0.318 175.241 174.900 0.039 0.000 0.977 42 G CA 0.163 45.287 45.100 0.041 0.000 0.659 42 G HN 0.493 nan 8.290 nan 0.000 0.533 43 K N -0.273 120.153 120.400 0.043 0.000 2.312 43 K HA 0.852 5.087 4.320 -0.142 0.000 0.236 43 K C 0.574 177.203 176.600 0.048 0.000 1.079 43 K CA -0.085 56.227 56.287 0.042 0.000 0.900 43 K CB 1.032 33.557 32.500 0.042 0.000 1.297 43 K HN 0.589 nan 8.250 nan 0.000 0.498 44 A N 0.750 123.600 122.820 0.050 0.000 2.304 44 A HA 0.427 4.662 4.320 -0.142 0.000 0.271 44 A C 0.119 177.755 177.584 0.087 0.000 1.091 44 A CA -0.487 51.585 52.037 0.058 0.000 0.812 44 A CB -0.125 18.907 19.000 0.053 0.000 1.056 44 A HN 0.539 nan 8.150 nan 0.000 0.489 45 L N 0.852 122.138 121.223 0.106 0.000 2.485 45 L HA 0.220 4.474 4.340 -0.142 0.000 0.275 45 L C 0.739 177.722 176.870 0.188 0.000 1.207 45 L CA 0.440 55.384 54.840 0.173 0.000 0.855 45 L CB 0.279 42.458 42.059 0.199 0.000 1.114 45 L HN 0.832 nan 8.230 nan 0.000 0.485 46 E N 2.441 122.773 120.200 0.221 0.000 2.241 46 E HA 0.125 4.390 4.350 -0.142 0.000 0.263 46 E C -1.549 175.241 176.600 0.316 0.000 0.882 46 E CA -0.804 55.732 56.400 0.226 0.000 0.769 46 E CB 1.109 30.891 29.700 0.137 0.000 1.185 46 E HN 0.479 nan 8.360 nan 0.000 0.415 47 W N 6.574 127.988 121.300 0.190 0.000 2.253 47 W HA 0.188 4.758 4.660 -0.148 0.000 0.322 47 W C -0.327 176.314 176.519 0.203 0.000 1.342 47 W CA -0.025 57.458 57.345 0.229 0.000 1.218 47 W CB 0.582 30.169 29.460 0.211 0.000 1.205 47 W HN 0.685 nan 8.180 nan 0.000 0.551 48 L N 5.257 126.198 121.223 -0.470 0.000 2.388 48 L HA 0.525 4.780 4.340 -0.142 0.000 0.209 48 L C 1.277 177.640 176.870 -0.845 0.000 1.061 48 L CA 0.572 55.184 54.840 -0.380 0.000 0.834 48 L CB -0.600 41.478 42.059 0.032 0.000 1.029 48 L HN 0.633 nan 8.230 nan 0.000 0.473 49 G N -0.364 107.527 108.800 -1.514 0.000 2.316 49 G HA2 0.374 4.249 3.960 -0.142 0.000 0.296 49 G HA3 0.374 4.249 3.960 -0.142 0.000 0.296 49 G C -1.942 172.729 174.900 -0.382 0.000 1.399 49 G CA -0.488 43.858 45.100 -1.256 0.000 0.833 49 G HN -0.094 nan 8.290 nan 0.000 0.565 50 F N -0.878 119.110 119.950 0.064 0.000 2.650 50 F HA 0.927 5.397 4.527 -0.095 0.000 0.320 50 F C -0.749 175.076 175.800 0.041 0.000 1.091 50 F CA -2.524 55.592 58.000 0.194 0.000 0.962 50 F CB 1.099 40.359 39.000 0.433 0.000 1.363 50 F HN 0.723 nan 8.300 nan 0.000 0.482 51 I N 0.444 121.245 120.570 0.384 0.000 3.436 51 I HA 0.599 4.683 4.170 -0.142 0.000 0.300 51 I C 1.289 177.289 176.117 -0.195 0.000 1.131 51 I CA -0.386 61.002 61.300 0.148 0.000 1.001 51 I CB 1.945 40.030 38.000 0.142 0.000 1.305 51 I HN 1.099 nan 8.210 nan 0.000 0.494 52 A N 1.822 124.458 122.820 -0.307 0.000 4.539 52 A HA -0.335 3.900 4.320 -0.142 0.000 0.239 52 A C 1.489 178.959 177.584 -0.190 0.000 0.598 52 A CA 2.494 54.416 52.037 -0.192 0.000 1.074 52 A CB -1.414 17.515 19.000 -0.117 0.000 1.100 52 A HN 0.700 nan 8.150 nan 0.000 0.547 53 K N -1.587 118.664 120.400 -0.248 0.000 2.374 53 K HA 0.334 4.569 4.320 -0.142 0.000 0.196 53 K C 1.264 177.733 176.600 -0.218 0.000 1.023 53 K CA 0.950 57.115 56.287 -0.203 0.000 1.103 53 K CB -0.019 32.345 32.500 -0.226 0.000 0.848 53 K HN 1.612 nan 8.250 nan 0.000 0.528 54 G N 1.416 110.025 108.800 -0.319 0.000 2.132 54 G HA2 -0.297 3.578 3.960 -0.142 0.000 0.228 54 G HA3 -0.297 3.578 3.960 -0.142 0.000 0.228 54 G C -0.230 174.599 174.900 -0.117 0.000 1.000 54 G CA -0.101 44.861 45.100 -0.230 0.000 0.693 54 G HN 0.202 nan 8.290 nan 0.000 0.515 55 Y N -0.938 119.296 120.300 -0.110 0.000 3.491 55 Y HA -0.275 4.198 4.550 -0.128 0.000 0.215 55 Y C 1.682 177.542 175.900 -0.066 0.000 1.219 55 Y CA 1.424 59.460 58.100 -0.105 0.000 1.485 55 Y CB -2.775 35.658 38.460 -0.044 0.000 1.450 55 Y HN 1.077 nan 8.280 nan 0.000 0.603 56 T N -1.915 112.650 114.554 0.019 0.000 2.899 56 T HA 0.554 4.819 4.350 -0.142 0.000 0.295 56 T C 0.617 175.360 174.700 0.073 0.000 1.033 56 T CA -0.196 61.933 62.100 0.048 0.000 1.084 56 T CB 2.091 70.977 68.868 0.029 0.000 0.979 56 T HN 0.421 nan 8.240 nan 0.000 0.532 57 T N 0.156 114.754 114.554 0.072 0.000 2.895 57 T HA 0.695 4.960 4.350 -0.142 0.000 0.283 57 T C -0.878 173.728 174.700 -0.157 0.000 1.014 57 T CA -1.017 61.068 62.100 -0.025 0.000 1.037 57 T CB 1.579 70.412 68.868 -0.059 0.000 1.006 57 T HN 0.698 nan 8.240 nan 0.000 0.468 58 E N 0.947 120.903 120.200 -0.408 0.000 2.383 58 E HA 0.475 4.740 4.350 -0.142 0.000 0.275 58 E C -1.583 174.535 176.600 -0.804 0.000 0.918 58 E CA -0.618 55.509 56.400 -0.455 0.000 0.764 58 E CB 2.367 31.911 29.700 -0.259 0.000 1.252 58 E HN 0.777 nan 8.360 nan 0.000 0.449 59 Y N -0.669 119.623 120.300 -0.014 0.000 2.562 59 Y HA 0.273 4.743 4.550 -0.134 0.000 0.345 59 Y C 0.573 176.472 175.900 -0.001 0.000 1.045 59 Y CA -1.026 57.001 58.100 -0.121 0.000 1.028 59 Y CB 1.626 40.042 38.460 -0.073 0.000 1.297 59 Y HN 0.446 nan 8.280 nan 0.000 0.463 60 S N 0.300 116.060 115.700 0.101 0.000 2.584 60 S HA 0.398 4.783 4.470 -0.142 0.000 0.270 60 S C 1.195 175.860 174.600 0.108 0.000 1.346 60 S CA -0.179 58.139 58.200 0.197 0.000 1.018 60 S CB 1.295 64.602 63.200 0.178 0.000 0.899 60 S HN 0.957 nan 8.310 nan 0.000 0.542 61 A N 2.022 124.900 122.820 0.096 0.000 1.940 61 A HA -0.086 4.149 4.320 -0.142 0.000 0.219 61 A C 2.474 180.053 177.584 -0.008 0.000 1.176 61 A CA 2.019 54.084 52.037 0.046 0.000 0.631 61 A CB -1.728 17.300 19.000 0.045 0.000 0.814 61 A HN 1.405 nan 8.150 nan 0.000 0.446 62 S N -0.295 115.394 115.700 -0.019 0.000 2.419 62 S HA -0.111 4.274 4.470 -0.142 0.000 0.235 62 S C 1.414 175.902 174.600 -0.185 0.000 1.019 62 S CA 1.657 59.811 58.200 -0.077 0.000 0.982 62 S CB -0.778 62.387 63.200 -0.059 0.000 0.789 62 S HN 1.274 nan 8.310 nan 0.000 0.490 63 V N -3.174 116.607 119.914 -0.221 0.000 3.432 63 V HA 0.438 4.473 4.120 -0.142 0.000 0.298 63 V C 0.181 176.111 176.094 -0.274 0.000 1.464 63 V CA -0.784 61.264 62.300 -0.420 0.000 1.046 63 V CB -0.677 30.730 31.823 -0.693 0.000 0.887 63 V HN 0.158 nan 8.190 nan 0.000 0.441 64 K N 2.099 122.417 120.400 -0.137 0.000 2.504 64 K HA 0.318 4.553 4.320 -0.142 0.000 0.278 64 K C 1.333 177.861 176.600 -0.120 0.000 1.025 64 K CA 1.272 57.501 56.287 -0.095 0.000 1.093 64 K CB 0.063 32.565 32.500 0.003 0.000 0.873 64 K HN 0.864 nan 8.250 nan 0.000 0.483 65 G N 2.544 111.253 108.800 -0.152 0.000 2.159 65 G HA2 -0.317 3.558 3.960 -0.142 0.000 0.256 65 G HA3 -0.317 3.558 3.960 -0.142 0.000 0.256 65 G C 0.771 175.620 174.900 -0.084 0.000 0.977 65 G CA 0.641 45.681 45.100 -0.100 0.000 0.652 65 G HN 0.693 nan 8.290 nan 0.000 0.531 66 R N -1.866 118.577 120.500 -0.095 0.000 2.470 66 R HA 0.440 4.694 4.340 -0.142 0.000 0.210 66 R C -0.162 176.310 176.300 0.287 0.000 0.873 66 R CA 0.003 56.122 56.100 0.033 0.000 1.015 66 R CB 0.460 30.743 30.300 -0.028 0.000 1.348 66 R HN 0.159 nan 8.270 nan 0.000 0.650 67 F N 0.153 119.942 119.950 -0.269 0.000 2.480 67 F HA 0.509 4.949 4.527 -0.144 0.000 0.329 67 F C 0.023 175.532 175.800 -0.484 0.000 1.091 67 F CA -0.873 56.947 58.000 -0.300 0.000 0.972 67 F CB 2.151 41.014 39.000 -0.228 0.000 1.150 67 F HN -0.288 nan 8.300 nan 0.000 0.467 68 T N 4.276 118.729 114.554 -0.167 0.000 2.893 68 T HA 0.715 4.980 4.350 -0.142 0.000 0.293 68 T C -0.643 174.111 174.700 0.089 0.000 1.027 68 T CA -0.437 61.593 62.100 -0.116 0.000 0.988 68 T CB 1.568 70.390 68.868 -0.076 0.000 1.043 68 T HN 0.297 nan 8.240 nan 0.000 0.461 69 I N 2.694 123.473 120.570 0.347 0.000 2.569 69 I HA 0.656 4.741 4.170 -0.142 0.000 0.296 69 I C 0.034 176.329 176.117 0.297 0.000 1.028 69 I CA -0.540 60.971 61.300 0.351 0.000 1.082 69 I CB 2.098 40.380 38.000 0.469 0.000 1.264 69 I HN 0.744 nan 8.210 nan 0.000 0.429 70 S N 5.567 121.451 115.700 0.307 0.000 2.656 70 S HA 0.799 5.184 4.470 -0.142 0.000 0.273 70 S C -1.140 173.663 174.600 0.339 0.000 1.168 70 S CA -1.057 57.296 58.200 0.255 0.000 0.817 70 S CB 2.554 65.857 63.200 0.172 0.000 1.146 70 S HN 0.768 nan 8.310 nan 0.000 0.475 71 R N 0.217 120.866 120.500 0.249 0.000 2.584 71 R HA 0.550 4.804 4.340 -0.142 0.000 0.276 71 R C -2.131 174.295 176.300 0.210 0.000 1.046 71 R CA -0.637 55.629 56.100 0.276 0.000 0.906 71 R CB 1.457 31.886 30.300 0.215 0.000 1.215 71 R HN 0.580 nan 8.270 nan 0.000 0.449 72 D N 2.215 122.765 120.400 0.249 0.000 2.411 72 D HA 0.148 4.702 4.640 -0.142 0.000 0.225 72 D C -0.227 176.122 176.300 0.081 0.000 1.156 72 D CA -0.299 53.788 54.000 0.145 0.000 0.874 72 D CB 0.737 41.648 40.800 0.185 0.000 1.034 72 D HN 0.680 nan 8.370 nan 0.000 0.502 73 N N 0.867 119.614 118.700 0.079 0.000 2.512 73 N HA -0.129 4.526 4.740 -0.142 0.000 0.183 73 N C 1.693 177.248 175.510 0.076 0.000 1.073 73 N CA 0.551 53.693 53.050 0.153 0.000 0.911 73 N CB 0.351 38.865 38.487 0.045 0.000 0.964 73 N HN 0.337 nan 8.380 nan 0.000 0.447 74 S N 0.047 115.755 115.700 0.014 0.000 2.439 74 S HA -0.002 4.383 4.470 -0.142 0.000 0.224 74 S C 1.594 176.157 174.600 -0.062 0.000 1.029 74 S CA 0.423 58.617 58.200 -0.010 0.000 0.946 74 S CB 0.136 63.334 63.200 -0.004 0.000 0.797 74 S HN 0.239 nan 8.310 nan 0.000 0.504 75 Q N 0.637 120.376 119.800 -0.102 0.000 2.282 75 Q HA 0.331 4.586 4.340 -0.142 0.000 0.206 75 Q C -0.468 175.328 176.000 -0.339 0.000 0.878 75 Q CA 0.103 55.807 55.803 -0.165 0.000 0.944 75 Q CB 0.565 29.235 28.738 -0.113 0.000 1.100 75 Q HN 0.516 nan 8.270 nan 0.000 0.509 76 S N 0.902 116.304 115.700 -0.496 0.000 3.711 76 S HA -0.156 4.229 4.470 -0.142 0.000 0.374 76 S C -0.216 173.604 174.600 -1.301 0.000 0.969 76 S CA 0.471 57.929 58.200 -1.238 0.000 1.198 76 S CB -1.520 61.149 63.200 -0.885 0.000 0.903 76 S HN 0.365 nan 8.310 nan 0.000 0.493 77 I N 0.983 121.041 120.570 -0.853 0.000 2.465 77 I HA 0.548 4.633 4.170 -0.142 0.000 0.291 77 I C -0.099 175.754 176.117 -0.441 0.000 1.014 77 I CA -0.878 60.056 61.300 -0.611 0.000 1.093 77 I CB 1.645 39.343 38.000 -0.504 0.000 1.267 77 I HN 0.217 nan 8.210 nan 0.000 0.431 78 L N 7.277 128.326 121.223 -0.290 0.000 2.343 78 L HA 0.550 4.805 4.340 -0.142 0.000 0.275 78 L C -1.445 175.359 176.870 -0.110 0.000 1.056 78 L CA 0.084 54.920 54.840 -0.006 0.000 0.804 78 L CB 0.920 43.041 42.059 0.103 0.000 1.203 78 L HN 0.316 nan 8.230 nan 0.000 0.440 79 Y N 4.113 124.656 120.300 0.406 0.000 2.536 79 Y HA 0.682 5.147 4.550 -0.142 0.000 0.347 79 Y C -0.903 175.141 175.900 0.241 0.000 1.000 79 Y CA -0.844 57.442 58.100 0.311 0.000 1.051 79 Y CB 1.942 40.468 38.460 0.110 0.000 1.259 79 Y HN 0.511 nan 8.280 nan 0.000 0.468 80 L N 2.726 123.894 121.223 -0.091 0.000 2.404 80 L HA 0.533 4.788 4.340 -0.142 0.000 0.272 80 L C -1.050 175.548 176.870 -0.454 0.000 0.980 80 L CA -0.626 53.852 54.840 -0.604 0.000 0.836 80 L CB 1.535 42.590 42.059 -1.674 0.000 1.238 80 L HN 0.687 nan 8.230 nan 0.000 0.408 81 Q N 4.626 124.232 119.800 -0.324 0.000 2.230 81 Q HA 0.879 5.134 4.340 -0.142 0.000 0.253 81 Q C -1.854 173.874 176.000 -0.452 0.000 0.919 81 Q CA -0.084 55.533 55.803 -0.311 0.000 0.908 81 Q CB 1.329 29.959 28.738 -0.179 0.000 1.245 81 Q HN 0.754 nan 8.270 nan 0.000 0.437 82 L N 2.973 124.222 121.223 0.044 0.000 2.700 82 L HA 0.523 4.777 4.340 -0.142 0.000 0.255 82 L C -1.223 175.684 176.870 0.061 0.000 0.933 82 L CA -0.858 54.026 54.840 0.073 0.000 0.920 82 L CB 2.024 44.100 42.059 0.028 0.000 1.472 82 L HN 0.703 nan 8.230 nan 0.000 0.426 83 R N 0.731 121.279 120.500 0.079 0.000 2.939 83 R HA 0.791 5.046 4.340 -0.142 0.000 0.254 83 R C 0.657 177.001 176.300 0.074 0.000 1.123 83 R CA -0.197 55.940 56.100 0.061 0.000 1.020 83 R CB 0.692 31.019 30.300 0.046 0.000 1.206 83 R HN 0.580 nan 8.270 nan 0.000 0.491 84 A N 0.634 123.493 122.820 0.064 0.000 1.986 84 A HA -0.217 4.017 4.320 -0.142 0.000 0.220 84 A C 1.409 179.041 177.584 0.080 0.000 1.171 84 A CA 1.883 53.965 52.037 0.074 0.000 0.640 84 A CB -0.698 18.341 19.000 0.064 0.000 0.811 84 A HN 0.829 nan 8.150 nan 0.000 0.451 85 E N 0.528 120.770 120.200 0.069 0.000 2.265 85 E HA -0.135 4.130 4.350 -0.142 0.000 0.196 85 E C 0.918 177.575 176.600 0.095 0.000 0.996 85 E CA 1.179 57.619 56.400 0.066 0.000 0.832 85 E CB -0.131 29.595 29.700 0.044 0.000 0.756 85 E HN 0.583 nan 8.360 nan 0.000 0.491 86 D N 0.177 120.658 120.400 0.135 0.000 2.349 86 D HA 0.016 4.571 4.640 -0.142 0.000 0.224 86 D C -0.128 176.326 176.300 0.255 0.000 1.029 86 D CA 0.284 54.425 54.000 0.234 0.000 0.879 86 D CB 0.089 41.074 40.800 0.308 0.000 0.906 86 D HN -0.036 nan 8.370 nan 0.000 0.528 87 S N 0.738 116.536 115.700 0.164 0.000 2.515 87 S HA 0.403 4.788 4.470 -0.142 0.000 0.285 87 S C 0.319 174.994 174.600 0.124 0.000 1.265 87 S CA -0.226 58.061 58.200 0.145 0.000 1.079 87 S CB 0.825 64.087 63.200 0.102 0.000 0.877 87 S HN 0.356 nan 8.310 nan 0.000 0.493 88 A N 3.340 126.250 122.820 0.150 0.000 2.522 88 A HA 0.612 4.847 4.320 -0.142 0.000 0.291 88 A C -0.547 177.051 177.584 0.024 0.000 1.039 88 A CA -0.970 51.077 52.037 0.016 0.000 0.643 88 A CB 0.569 19.468 19.000 -0.169 0.000 1.310 88 A HN 0.483 nan 8.150 nan 0.000 0.436 89 T N 1.601 116.101 114.554 -0.090 0.000 2.780 89 T HA 0.528 4.793 4.350 -0.142 0.000 0.294 89 T C -1.182 173.350 174.700 -0.280 0.000 0.949 89 T CA 0.721 62.732 62.100 -0.149 0.000 1.074 89 T CB -0.237 68.482 68.868 -0.248 0.000 0.910 89 T HN 0.320 nan 8.240 nan 0.000 0.501 90 Y N 2.667 122.877 120.300 -0.150 0.000 2.342 90 Y HA 0.435 4.898 4.550 -0.144 0.000 0.338 90 Y C -0.279 175.673 175.900 0.086 0.000 0.965 90 Y CA -1.054 57.076 58.100 0.051 0.000 1.159 90 Y CB 0.603 39.112 38.460 0.081 0.000 1.157 90 Y HN 0.576 nan 8.280 nan 0.000 0.486 91 Y N 1.925 122.514 120.300 0.481 0.000 2.387 91 Y HA 0.521 4.985 4.550 -0.143 0.000 0.336 91 Y C 0.387 176.408 175.900 0.203 0.000 1.067 91 Y CA -1.358 56.972 58.100 0.384 0.000 1.114 91 Y CB 1.115 39.869 38.460 0.490 0.000 1.208 91 Y HN 0.672 nan 8.280 nan 0.000 0.458 92 c N 0.690 119.271 118.600 -0.032 0.000 2.365 92 c HA 1.001 5.486 4.570 -0.142 0.000 0.349 92 c C -0.031 173.816 174.090 -0.405 0.000 1.191 92 c CA -0.829 55.127 56.329 -0.623 0.000 2.114 92 c CB 0.213 42.083 42.510 -1.068 0.000 2.367 92 c HN 1.002 nan 8.230 nan 0.000 0.530 93 A N 2.535 124.973 122.820 -0.636 0.000 2.455 93 A HA 0.743 4.978 4.320 -0.142 0.000 0.300 93 A C -0.444 176.724 177.584 -0.694 0.000 1.040 93 A CA -0.614 50.933 52.037 -0.817 0.000 0.697 93 A CB 0.910 18.985 19.000 -1.541 0.000 1.265 93 A HN 0.999 nan 8.150 nan 0.000 0.407 94 R N 1.646 121.846 120.500 -0.500 0.000 2.401 94 R HA 0.167 4.422 4.340 -0.142 0.000 0.299 94 R C -0.571 175.521 176.300 -0.347 0.000 1.064 94 R CA 0.024 55.881 56.100 -0.405 0.000 1.000 94 R CB 0.379 30.357 30.300 -0.536 0.000 0.973 94 R HN 0.883 nan 8.270 nan 0.000 0.438 95 D N 3.040 123.319 120.400 -0.200 0.000 2.481 95 D HA 0.183 4.738 4.640 -0.142 0.000 0.283 95 D C 0.279 176.642 176.300 0.104 0.000 1.192 95 D CA -0.538 53.438 54.000 -0.039 0.000 1.100 95 D CB 0.497 41.294 40.800 -0.004 0.000 1.166 95 D HN 0.511 nan 8.370 nan 0.000 0.584 96 I N -0.826 119.702 120.570 -0.070 0.000 2.720 96 I HA 0.272 4.357 4.170 -0.142 0.000 0.287 96 I C -0.066 175.871 176.117 -0.301 0.000 1.090 96 I CA -0.365 60.808 61.300 -0.212 0.000 1.384 96 I CB 1.200 38.943 38.000 -0.429 0.000 1.420 96 I HN 0.127 nan 8.210 nan 0.000 0.575 97 S N 3.424 118.893 115.700 -0.384 0.000 2.269 97 S HA 0.459 4.844 4.470 -0.142 0.000 0.194 97 S C -1.965 172.440 174.600 -0.325 0.000 1.547 97 S CA -1.042 56.838 58.200 -0.534 0.000 1.186 97 S CB 0.815 63.329 63.200 -1.144 0.000 1.069 97 S HN 0.682 nan 8.310 nan 0.000 0.473 98 P HA 0.202 nan 4.420 nan 0.000 0.255 98 P C 0.579 177.807 177.300 -0.120 0.000 1.248 98 P CA 0.073 63.064 63.100 -0.181 0.000 0.807 98 P CB 0.186 31.770 31.700 -0.194 0.000 1.150 99 S N -1.169 114.460 115.700 -0.118 0.000 2.540 99 S HA 0.258 4.642 4.470 -0.142 0.000 0.222 99 S C 0.379 174.929 174.600 -0.084 0.000 1.008 99 S CA -0.316 57.833 58.200 -0.084 0.000 0.939 99 S CB -0.209 62.949 63.200 -0.071 0.000 0.865 99 S HN 0.133 nan 8.310 nan 0.000 0.499 100 F N 1.867 121.804 119.950 -0.022 0.000 2.303 100 F HA 0.426 4.861 4.527 -0.153 0.000 0.368 100 F C 1.393 177.165 175.800 -0.046 0.000 1.105 100 F CA -1.101 56.829 58.000 -0.116 0.000 1.153 100 F CB 0.885 39.682 39.000 -0.339 0.000 1.362 100 F HN 0.166 nan 8.300 nan 0.000 0.511 101 A N 3.683 126.533 122.820 0.049 0.000 1.968 101 A HA -0.021 4.214 4.320 -0.142 0.000 0.217 101 A C -0.223 177.106 177.584 -0.426 0.000 1.169 101 A CA 1.211 53.129 52.037 -0.198 0.000 0.638 101 A CB -0.156 18.689 19.000 -0.257 0.000 0.812 101 A HN 0.648 nan 8.150 nan 0.000 0.446 102 Y N -3.399 116.904 120.300 0.005 0.000 2.492 102 Y HA 0.526 4.986 4.550 -0.151 0.000 0.346 102 Y C -0.985 174.908 175.900 -0.011 0.000 0.997 102 Y CA -1.057 57.070 58.100 0.045 0.000 1.025 102 Y CB 1.314 39.706 38.460 -0.114 0.000 1.263 102 Y HN 0.257 nan 8.280 nan 0.000 0.454 103 W N 0.469 121.833 121.300 0.106 0.000 2.950 103 W HA 0.704 5.286 4.660 -0.130 0.000 0.340 103 W C 0.316 176.890 176.519 0.092 0.000 1.139 103 W CA -1.243 56.135 57.345 0.056 0.000 1.188 103 W CB 1.431 30.891 29.460 0.000 0.000 1.426 103 W HN 0.709 nan 8.180 nan 0.000 0.531 104 G N 1.009 110.013 108.800 0.339 0.000 2.653 104 G HA2 0.224 4.099 3.960 -0.142 0.000 0.265 104 G HA3 0.224 4.099 3.960 -0.142 0.000 0.265 104 G C 0.677 175.801 174.900 0.374 0.000 1.237 104 G CA -0.282 44.983 45.100 0.276 0.000 0.946 104 G HN 0.512 nan 8.290 nan 0.000 0.522 105 Q N -0.373 119.584 119.800 0.263 0.000 2.378 105 Q HA 0.226 4.480 4.340 -0.142 0.000 0.205 105 Q C 0.888 177.054 176.000 0.277 0.000 0.954 105 Q CA 1.050 57.003 55.803 0.250 0.000 0.901 105 Q CB -0.418 28.403 28.738 0.137 0.000 0.981 105 Q HN 1.859 nan 8.270 nan 0.000 0.483 106 G N 0.280 109.204 108.800 0.206 0.000 2.705 106 G HA2 -0.152 3.723 3.960 -0.142 0.000 0.686 106 G HA3 -0.152 3.723 3.960 -0.142 0.000 0.686 106 G C -1.079 173.775 174.900 -0.076 0.000 1.285 106 G CA -0.124 44.881 45.100 -0.157 0.000 0.800 106 G HN 0.381 nan 8.290 nan 0.000 0.611 107 T N 0.514 115.030 114.554 -0.062 0.000 2.881 107 T HA 0.570 4.835 4.350 -0.142 0.000 0.290 107 T C -0.384 174.317 174.700 0.002 0.000 1.000 107 T CA -0.460 61.633 62.100 -0.012 0.000 0.978 107 T CB 1.199 70.085 68.868 0.030 0.000 0.997 107 T HN 1.490 nan 8.240 nan 0.000 0.443 108 L N 6.787 127.993 121.223 -0.028 0.000 2.281 108 L HA 0.648 4.903 4.340 -0.142 0.000 0.285 108 L C -0.841 176.026 176.870 -0.004 0.000 1.074 108 L CA -0.040 54.793 54.840 -0.012 0.000 0.817 108 L CB 0.751 42.773 42.059 -0.060 0.000 1.168 108 L HN 0.464 nan 8.230 nan 0.000 0.434 109 V N 4.085 124.043 119.914 0.073 0.000 2.398 109 V HA 0.530 4.565 4.120 -0.142 0.000 0.286 109 V C 0.223 176.343 176.094 0.045 0.000 1.026 109 V CA -0.425 61.888 62.300 0.022 0.000 0.868 109 V CB 1.434 33.237 31.823 -0.034 0.000 0.982 109 V HN 0.847 nan 8.190 nan 0.000 0.443 110 T N 3.818 118.370 114.554 -0.003 0.000 2.812 110 T HA 0.609 4.874 4.350 -0.142 0.000 0.282 110 T C -0.825 173.905 174.700 0.049 0.000 0.990 110 T CA -0.506 61.605 62.100 0.018 0.000 0.960 110 T CB 1.465 70.304 68.868 -0.048 0.000 0.948 110 T HN 0.326 nan 8.240 nan 0.000 0.438 111 V N 4.869 124.830 119.914 0.079 0.000 2.334 111 V HA 0.699 4.734 4.120 -0.142 0.000 0.267 111 V C 0.304 176.463 176.094 0.109 0.000 1.040 111 V CA -0.458 61.889 62.300 0.078 0.000 0.866 111 V CB 0.353 32.219 31.823 0.072 0.000 1.019 111 V HN 1.039 nan 8.190 nan 0.000 0.468 112 S N 3.758 119.532 115.700 0.124 0.000 2.535 112 S HA 0.646 5.031 4.470 -0.142 0.000 0.272 112 S C 0.497 175.152 174.600 0.092 0.000 1.149 112 S CA 0.142 58.427 58.200 0.142 0.000 0.888 112 S CB 2.060 65.441 63.200 0.301 0.000 1.110 112 S HN 0.947 nan 8.310 nan 0.000 0.463 113 A N 2.502 125.342 122.820 0.033 0.000 2.235 113 A HA 0.625 4.860 4.320 -0.142 0.000 0.208 113 A C 1.255 178.823 177.584 -0.028 0.000 1.172 113 A CA 0.826 52.865 52.037 0.002 0.000 0.786 113 A CB -0.995 17.995 19.000 -0.016 0.000 0.804 113 A HN 1.301 nan 8.150 nan 0.000 0.479 114 A N -0.602 122.184 122.820 -0.057 0.000 2.296 114 A HA 0.565 4.800 4.320 -0.142 0.000 0.276 114 A C 0.447 177.996 177.584 -0.058 0.000 1.356 114 A CA 0.189 52.114 52.037 -0.187 0.000 0.825 114 A CB -0.162 18.478 19.000 -0.600 0.000 1.308 114 A HN 0.228 nan 8.150 nan 0.000 0.515 115 T N 0.914 115.408 114.554 -0.100 0.000 2.779 115 T HA 0.456 4.721 4.350 -0.142 0.000 0.280 115 T C -0.309 174.520 174.700 0.215 0.000 0.987 115 T CA -0.102 62.031 62.100 0.056 0.000 0.966 115 T CB 0.965 69.859 68.868 0.043 0.000 0.933 115 T HN 0.549 nan 8.240 nan 0.000 0.442 116 T N 3.673 118.372 114.554 0.241 0.000 2.817 116 T HA 0.347 4.612 4.350 -0.142 0.000 0.295 116 T C 0.496 175.369 174.700 0.287 0.000 0.958 116 T CA 0.122 62.402 62.100 0.300 0.000 1.157 116 T CB 0.057 69.048 68.868 0.205 0.000 0.898 116 T HN 0.709 nan 8.240 nan 0.000 0.536 117 T N 1.357 116.131 114.554 0.367 0.000 3.011 117 T HA 0.642 4.906 4.350 -0.142 0.000 0.303 117 T C -0.132 174.669 174.700 0.168 0.000 0.997 117 T CA -0.821 61.447 62.100 0.280 0.000 1.007 117 T CB 1.005 70.076 68.868 0.339 0.000 1.017 117 T HN 0.687 nan 8.240 nan 0.000 0.443 118 A N 6.370 129.234 122.820 0.072 0.000 2.425 118 A HA 0.651 4.885 4.320 -0.142 0.000 0.242 118 A C -2.062 175.449 177.584 -0.122 0.000 1.077 118 A CA -1.083 50.892 52.037 -0.104 0.000 0.781 118 A CB -0.333 18.671 19.000 0.007 0.000 1.020 118 A HN 0.778 nan 8.150 nan 0.000 0.494 119 P HA 0.248 nan 4.420 nan 0.000 0.274 119 P C -0.552 176.672 177.300 -0.126 0.000 1.246 119 P CA -0.258 62.795 63.100 -0.078 0.000 0.795 119 P CB 0.897 32.510 31.700 -0.145 0.000 1.006 120 S N -0.023 115.582 115.700 -0.157 0.000 2.525 120 S HA 0.431 4.816 4.470 -0.142 0.000 0.290 120 S C -0.188 174.097 174.600 -0.525 0.000 1.152 120 S CA -0.624 57.366 58.200 -0.350 0.000 1.072 120 S CB 0.913 63.880 63.200 -0.388 0.000 1.027 120 S HN 0.199 nan 8.310 nan 0.000 0.500 121 V N 3.943 123.514 119.914 -0.572 0.000 2.409 121 V HA 0.446 4.481 4.120 -0.142 0.000 0.291 121 V C -1.445 174.355 176.094 -0.492 0.000 1.020 121 V CA -0.651 61.382 62.300 -0.445 0.000 0.848 121 V CB 0.527 32.197 31.823 -0.255 0.000 0.990 121 V HN 0.791 nan 8.190 nan 0.000 0.430 122 Y N 5.844 126.143 120.300 -0.001 0.000 2.429 122 Y HA 0.592 5.057 4.550 -0.142 0.000 0.342 122 Y C -2.239 173.675 175.900 0.024 0.000 1.004 122 Y CA -3.311 54.796 58.100 0.011 0.000 1.075 122 Y CB 1.778 40.247 38.460 0.016 0.000 1.214 122 Y HN 0.410 nan 8.280 nan 0.000 0.455 123 P HA 0.207 nan 4.420 nan 0.000 0.275 123 P C -0.902 176.474 177.300 0.126 0.000 1.228 123 P CA -0.133 63.051 63.100 0.140 0.000 0.786 123 P CB 1.266 33.045 31.700 0.132 0.000 0.927 124 L N 3.251 124.534 121.223 0.100 0.000 2.301 124 L HA 0.414 4.669 4.340 -0.142 0.000 0.278 124 L C 0.121 176.992 176.870 0.001 0.000 1.022 124 L CA -0.846 54.028 54.840 0.057 0.000 0.854 124 L CB 1.328 43.421 42.059 0.057 0.000 1.226 124 L HN 0.190 nan 8.230 nan 0.000 0.429 125 V N 1.338 121.261 119.914 0.015 0.000 2.735 125 V HA 0.681 4.716 4.120 -0.142 0.000 0.310 125 V C -2.409 173.702 176.094 0.028 0.000 1.061 125 V CA -2.384 59.913 62.300 -0.005 0.000 0.913 125 V CB 1.345 33.223 31.823 0.092 0.000 1.005 125 V HN 0.415 nan 8.190 nan 0.000 0.428 126 P HA 0.252 nan 4.420 nan 0.000 0.269 126 P C 0.615 177.954 177.300 0.064 0.000 1.211 126 P CA 0.705 63.829 63.100 0.040 0.000 0.781 126 P CB 0.261 31.994 31.700 0.055 0.000 0.877 134 S N -0.882 114.829 115.700 0.018 0.000 2.522 134 S HA 0.328 4.713 4.470 -0.142 0.000 0.227 134 S C 1.071 175.683 174.600 0.020 0.000 0.986 134 S CA 1.260 59.471 58.200 0.019 0.000 0.929 134 S CB -0.331 62.876 63.200 0.011 0.000 0.769 134 S HN 1.852 nan 8.310 nan 0.000 0.529 135 S N -0.279 115.430 115.700 0.015 0.000 2.570 135 S HA 0.765 5.150 4.470 -0.142 0.000 0.286 135 S C -1.093 173.510 174.600 0.005 0.000 1.099 135 S CA -0.684 57.520 58.200 0.005 0.000 0.913 135 S CB 1.957 65.148 63.200 -0.015 0.000 1.085 135 S HN 0.498 nan 8.310 nan 0.000 0.480 136 V N 1.656 121.564 119.914 -0.011 0.000 2.709 136 V HA 0.723 4.758 4.120 -0.142 0.000 0.308 136 V C -0.915 175.097 176.094 -0.135 0.000 1.062 136 V CA -0.158 62.118 62.300 -0.040 0.000 0.901 136 V CB 2.238 34.077 31.823 0.027 0.000 1.003 136 V HN 1.126 nan 8.190 nan 0.000 0.425 137 T N 8.188 122.651 114.554 -0.152 0.000 2.758 137 T HA 0.666 4.931 4.350 -0.142 0.000 0.285 137 T C -0.333 174.208 174.700 -0.265 0.000 0.981 137 T CA -0.083 61.897 62.100 -0.201 0.000 0.965 137 T CB 0.721 69.508 68.868 -0.135 0.000 0.927 137 T HN 0.535 nan 8.240 nan 0.000 0.448 138 L N 1.829 122.829 121.223 -0.371 0.000 2.235 138 L HA 1.016 5.271 4.340 -0.142 0.000 0.260 138 L C 0.701 177.408 176.870 -0.272 0.000 1.025 138 L CA -1.008 53.607 54.840 -0.376 0.000 0.836 138 L CB 1.914 43.625 42.059 -0.580 0.000 1.395 138 L HN 0.811 nan 8.230 nan 0.000 0.443 139 G N -1.201 107.575 108.800 -0.040 0.000 2.342 139 G HA2 0.453 4.328 3.960 -0.142 0.000 0.297 139 G HA3 0.453 4.328 3.960 -0.142 0.000 0.297 139 G C -2.263 172.869 174.900 0.387 0.000 1.313 139 G CA -0.474 44.787 45.100 0.268 0.000 0.830 139 G HN 0.601 nan 8.290 nan 0.000 0.506 140 c N -0.276 118.541 118.600 0.361 0.000 2.455 140 c HA 0.716 5.201 4.570 -0.142 0.000 0.320 140 c C -0.148 174.013 174.090 0.119 0.000 1.226 140 c CA -0.604 55.810 56.329 0.142 0.000 1.569 140 c CB 0.635 43.116 42.510 -0.049 0.000 2.200 140 c HN 0.816 nan 8.230 nan 0.000 0.491 141 L N 4.555 125.854 121.223 0.127 0.000 2.264 141 L HA 0.693 4.948 4.340 -0.142 0.000 0.289 141 L C -0.551 176.384 176.870 0.109 0.000 1.044 141 L CA 0.328 55.256 54.840 0.147 0.000 0.807 141 L CB 0.861 43.040 42.059 0.200 0.000 1.192 141 L HN 0.537 nan 8.230 nan 0.000 0.425 142 V N 6.022 125.999 119.914 0.106 0.000 2.357 142 V HA 0.571 4.606 4.120 -0.142 0.000 0.284 142 V C -0.031 176.183 176.094 0.200 0.000 1.018 142 V CA -0.696 61.657 62.300 0.089 0.000 0.841 142 V CB 0.948 32.818 31.823 0.077 0.000 0.991 142 V HN 0.772 nan 8.190 nan 0.000 0.437 143 K N 2.372 122.862 120.400 0.151 0.000 2.444 143 K HA 0.706 4.940 4.320 -0.142 0.000 0.252 143 K C 0.724 177.393 176.600 0.116 0.000 0.993 143 K CA -0.544 55.836 56.287 0.155 0.000 0.847 143 K CB 2.159 34.753 32.500 0.156 0.000 1.340 143 K HN 0.855 nan 8.250 nan 0.000 0.446 144 G N 1.129 109.954 108.800 0.041 0.000 2.198 144 G HA2 -0.282 3.593 3.960 -0.142 0.000 0.260 144 G HA3 -0.282 3.593 3.960 -0.142 0.000 0.260 144 G C -0.354 174.652 174.900 0.177 0.000 1.025 144 G CA 1.131 46.190 45.100 -0.068 0.000 0.769 144 G HN 0.605 nan 8.290 nan 0.000 0.507 145 Y N -2.079 118.361 120.300 0.234 0.000 2.453 145 Y HA 0.856 5.321 4.550 -0.142 0.000 0.326 145 Y C -0.327 175.871 175.900 0.497 0.000 1.186 145 Y CA -2.716 55.492 58.100 0.181 0.000 1.200 145 Y CB 1.383 39.737 38.460 -0.178 0.000 1.247 145 Y HN 0.388 nan 8.280 nan 0.000 0.482 146 F N 3.391 123.607 119.950 0.442 0.000 2.669 146 F HA 0.493 4.935 4.527 -0.141 0.000 0.315 146 F C -2.949 173.105 175.800 0.423 0.000 1.109 146 F CA -1.842 56.401 58.000 0.406 0.000 1.028 146 F CB 2.085 41.173 39.000 0.146 0.000 1.287 146 F HN 0.468 nan 8.300 nan 0.000 0.452 147 P HA 0.263 nan 4.420 nan 0.000 0.317 147 P C -0.950 176.275 177.300 -0.124 0.000 1.307 147 P CA -0.221 62.411 63.100 -0.780 0.000 0.749 147 P CB 1.091 32.325 31.700 -0.778 0.000 1.377 148 E N 0.125 120.114 120.200 -0.352 0.000 2.409 148 E HA 0.177 4.441 4.350 -0.142 0.000 0.257 148 E C -1.788 174.709 176.600 -0.171 0.000 1.150 148 E CA -1.048 55.223 56.400 -0.215 0.000 0.942 148 E CB -0.207 29.233 29.700 -0.435 0.000 0.979 148 E HN 0.449 nan 8.360 nan 0.000 0.447 149 P HA 0.290 nan 4.420 nan 0.000 0.310 149 P C -1.213 176.006 177.300 -0.135 0.000 1.292 149 P CA -0.566 62.475 63.100 -0.099 0.000 0.861 149 P CB 1.238 32.878 31.700 -0.100 0.000 1.337 150 V N -3.561 116.225 119.914 -0.212 0.000 2.823 150 V HA 0.879 4.914 4.120 -0.142 0.000 0.312 150 V C -0.415 175.585 176.094 -0.158 0.000 1.072 150 V CA -0.676 61.467 62.300 -0.262 0.000 0.937 150 V CB 1.176 32.676 31.823 -0.539 0.000 1.013 150 V HN 0.794 nan 8.190 nan 0.000 0.430 151 T N 0.439 114.912 114.554 -0.135 0.000 2.856 151 T HA 0.816 5.081 4.350 -0.142 0.000 0.283 151 T C -0.695 173.927 174.700 -0.130 0.000 1.008 151 T CA -0.721 61.319 62.100 -0.099 0.000 0.997 151 T CB 1.603 70.429 68.868 -0.070 0.000 0.992 151 T HN 0.946 nan 8.240 nan 0.000 0.454 152 V N 2.805 122.649 119.914 -0.116 0.000 2.448 152 V HA 0.582 4.616 4.120 -0.142 0.000 0.295 152 V C -0.159 175.825 176.094 -0.183 0.000 1.025 152 V CA -0.823 61.357 62.300 -0.199 0.000 0.859 152 V CB 1.611 33.318 31.823 -0.193 0.000 0.988 152 V HN 0.918 nan 8.190 nan 0.000 0.431 153 K N 2.931 123.155 120.400 -0.293 0.000 2.340 153 K HA 0.640 4.875 4.320 -0.142 0.000 0.244 153 K C -1.690 174.667 176.600 -0.407 0.000 0.973 153 K CA -0.524 55.645 56.287 -0.197 0.000 0.828 153 K CB 2.362 34.795 32.500 -0.112 0.000 1.226 153 K HN 0.554 nan 8.250 nan 0.000 0.437 154 W N 1.184 122.440 121.300 -0.074 0.000 2.632 154 W HA 0.291 4.866 4.660 -0.142 0.000 0.328 154 W C -0.155 176.335 176.519 -0.048 0.000 1.044 154 W CA -0.377 56.922 57.345 -0.077 0.000 1.225 154 W CB 1.171 30.600 29.460 -0.051 0.000 1.396 154 W HN 0.602 nan 8.180 nan 0.000 0.499 155 N N 2.722 121.514 118.700 0.153 0.000 2.716 155 N HA -0.294 4.361 4.740 -0.142 0.000 0.250 155 N C -0.651 175.005 175.510 0.242 0.000 1.033 155 N CA 1.389 54.547 53.050 0.181 0.000 0.727 155 N CB -1.967 36.653 38.487 0.221 0.000 0.950 155 N HN 0.713 nan 8.380 nan 0.000 0.541 156 Y N -2.748 117.574 120.300 0.037 0.000 4.079 156 Y HA -0.240 4.225 4.550 -0.142 0.000 0.223 156 Y C 1.581 177.499 175.900 0.030 0.000 1.155 156 Y CA 1.795 59.904 58.100 0.015 0.000 1.805 156 Y CB -1.545 36.923 38.460 0.014 0.000 1.571 156 Y HN 0.562 nan 8.280 nan 0.000 0.654 157 G N -2.059 106.819 108.800 0.130 0.000 2.194 157 G HA2 -0.153 3.722 3.960 -0.142 0.000 0.236 157 G HA3 -0.153 3.722 3.960 -0.142 0.000 0.236 157 G C 0.998 175.968 174.900 0.117 0.000 0.987 157 G CA 0.443 45.610 45.100 0.112 0.000 0.635 157 G HN 1.332 nan 8.290 nan 0.000 0.520 158 A N -0.502 122.401 122.820 0.138 0.000 2.067 158 A HA 0.581 4.816 4.320 -0.142 0.000 0.217 158 A C 1.240 178.887 177.584 0.105 0.000 1.156 158 A CA 1.101 53.206 52.037 0.114 0.000 0.683 158 A CB 0.090 19.162 19.000 0.120 0.000 0.808 158 A HN 0.903 nan 8.150 nan 0.000 0.455 159 L N 1.480 122.784 121.223 0.135 0.000 2.272 159 L HA 0.260 4.514 4.340 -0.142 0.000 0.284 159 L C 0.851 177.785 176.870 0.106 0.000 1.045 159 L CA 0.091 54.997 54.840 0.111 0.000 0.842 159 L CB 1.311 43.452 42.059 0.136 0.000 1.224 159 L HN 0.422 nan 8.230 nan 0.000 0.430 160 S N -0.305 115.429 115.700 0.058 0.000 2.593 160 S HA 0.170 4.555 4.470 -0.142 0.000 0.235 160 S C 0.609 175.215 174.600 0.010 0.000 1.059 160 S CA -0.361 57.870 58.200 0.052 0.000 0.953 160 S CB 0.440 63.672 63.200 0.054 0.000 0.897 160 S HN 0.461 nan 8.310 nan 0.000 0.507 161 S N 1.540 117.234 115.700 -0.010 0.000 2.545 161 S HA 0.568 4.952 4.470 -0.142 0.000 0.275 161 S C 1.090 175.650 174.600 -0.067 0.000 1.299 161 S CA 0.135 58.318 58.200 -0.028 0.000 1.048 161 S CB 0.717 63.904 63.200 -0.020 0.000 0.938 161 S HN 1.247 nan 8.310 nan 0.000 0.496 162 G N 1.366 110.127 108.800 -0.064 0.000 2.176 162 G HA2 -0.216 3.659 3.960 -0.142 0.000 0.252 162 G HA3 -0.216 3.659 3.960 -0.142 0.000 0.252 162 G C -0.063 174.758 174.900 -0.132 0.000 1.024 162 G CA -0.062 44.982 45.100 -0.093 0.000 0.755 162 G HN 0.671 nan 8.290 nan 0.000 0.507 163 V N 1.547 121.401 119.914 -0.101 0.000 2.465 163 V HA 0.673 4.708 4.120 -0.142 0.000 0.279 163 V C 0.348 176.424 176.094 -0.031 0.000 1.045 163 V CA -0.613 61.628 62.300 -0.098 0.000 0.938 163 V CB 1.477 33.290 31.823 -0.017 0.000 0.986 163 V HN 0.339 nan 8.190 nan 0.000 0.467 164 R N 2.930 123.418 120.500 -0.021 0.000 2.476 164 R HA 0.540 4.794 4.340 -0.142 0.000 0.305 164 R C -0.884 175.451 176.300 0.058 0.000 0.965 164 R CA -0.461 55.646 56.100 0.013 0.000 0.867 164 R CB 1.884 32.179 30.300 -0.008 0.000 1.176 164 R HN 0.631 nan 8.270 nan 0.000 0.447 165 T N 2.501 117.096 114.554 0.069 0.000 2.833 165 T HA 0.233 4.498 4.350 -0.142 0.000 0.297 165 T C 0.503 175.245 174.700 0.070 0.000 1.015 165 T CA -0.654 61.499 62.100 0.087 0.000 0.963 165 T CB 1.383 70.307 68.868 0.094 0.000 0.955 165 T HN 0.392 nan 8.240 nan 0.000 0.449 166 V N 2.320 122.279 119.914 0.074 0.000 2.924 166 V HA 0.602 4.637 4.120 -0.142 0.000 0.305 166 V C 0.850 176.991 176.094 0.079 0.000 1.073 166 V CA -0.989 61.352 62.300 0.068 0.000 1.098 166 V CB 0.674 32.537 31.823 0.067 0.000 1.000 166 V HN 0.938 nan 8.190 nan 0.000 0.484 167 S N 3.242 118.985 115.700 0.073 0.000 2.566 167 S HA 0.230 4.614 4.470 -0.142 0.000 0.280 167 S C 0.466 175.134 174.600 0.112 0.000 1.343 167 S CA 0.033 58.282 58.200 0.082 0.000 1.036 167 S CB 0.300 63.543 63.200 0.072 0.000 0.866 167 S HN 1.991 nan 8.310 nan 0.000 0.526 168 S N 1.185 116.967 115.700 0.137 0.000 2.584 168 S HA 0.489 4.874 4.470 -0.142 0.000 0.270 168 S C 0.181 174.908 174.600 0.212 0.000 1.346 168 S CA -0.318 58.004 58.200 0.203 0.000 1.018 168 S CB 0.477 63.814 63.200 0.229 0.000 0.899 168 S HN 1.916 nan 8.310 nan 0.000 0.542 169 V N 0.275 120.319 119.914 0.217 0.000 2.735 169 V HA 0.784 4.818 4.120 -0.142 0.000 0.310 169 V C -0.823 175.315 176.094 0.073 0.000 1.061 169 V CA -1.194 61.194 62.300 0.146 0.000 0.913 169 V CB 1.418 33.290 31.823 0.082 0.000 1.005 169 V HN 0.931 nan 8.190 nan 0.000 0.428 170 L N 3.929 125.121 121.223 -0.052 0.000 2.272 170 L HA 0.679 4.934 4.340 -0.142 0.000 0.289 170 L C -0.325 176.443 176.870 -0.169 0.000 1.032 170 L CA 0.378 55.018 54.840 -0.333 0.000 0.810 170 L CB 1.084 42.880 42.059 -0.439 0.000 1.205 170 L HN 1.033 nan 8.230 nan 0.000 0.422 171 Q N 3.342 123.051 119.800 -0.152 0.000 2.263 171 Q HA 0.338 4.592 4.340 -0.142 0.000 0.266 171 Q C -0.492 175.486 176.000 -0.036 0.000 1.002 171 Q CA -0.247 55.515 55.803 -0.068 0.000 0.790 171 Q CB 1.685 30.411 28.738 -0.020 0.000 1.272 171 Q HN 0.823 nan 8.270 nan 0.000 0.435 172 S N 2.464 118.136 115.700 -0.046 0.000 3.682 172 S HA -0.244 4.141 4.470 -0.142 0.000 0.354 172 S C 0.795 175.350 174.600 -0.075 0.000 1.034 172 S CA 1.200 59.390 58.200 -0.018 0.000 1.084 172 S CB -1.752 61.485 63.200 0.062 0.000 0.903 172 S HN 1.375 nan 8.310 nan 0.000 0.470 173 G N -1.215 107.428 108.800 -0.263 0.000 2.179 173 G HA2 -0.298 3.577 3.960 -0.142 0.000 0.260 173 G HA3 -0.298 3.577 3.960 -0.142 0.000 0.260 173 G C -0.120 174.263 174.900 -0.862 0.000 0.977 173 G CA 0.418 45.161 45.100 -0.595 0.000 0.641 173 G HN 0.733 nan 8.290 nan 0.000 0.533 174 F N -0.895 118.917 119.950 -0.230 0.000 2.577 174 F HA 0.763 5.205 4.527 -0.142 0.000 0.318 174 F C 0.180 175.788 175.800 -0.319 0.000 1.065 174 F CA -1.521 56.381 58.000 -0.164 0.000 0.929 174 F CB 1.253 40.195 39.000 -0.096 0.000 1.237 174 F HN -0.018 nan 8.300 nan 0.000 0.468 175 Y N 0.563 120.782 120.300 -0.135 0.000 2.403 175 Y HA 0.609 5.074 4.550 -0.141 0.000 0.323 175 Y C 0.260 175.859 175.900 -0.502 0.000 1.226 175 Y CA -0.452 57.385 58.100 -0.438 0.000 1.235 175 Y CB 1.974 39.942 38.460 -0.820 0.000 1.248 175 Y HN 0.567 nan 8.280 nan 0.000 0.489 176 S N 2.328 118.018 115.700 -0.016 0.000 2.550 176 S HA 0.873 5.257 4.470 -0.142 0.000 0.270 176 S C -1.653 173.083 174.600 0.227 0.000 1.145 176 S CA -0.842 57.440 58.200 0.136 0.000 0.852 176 S CB 1.801 65.065 63.200 0.107 0.000 1.119 176 S HN 0.680 nan 8.310 nan 0.000 0.465 177 L N -1.470 119.909 121.223 0.261 0.000 2.630 177 L HA 1.015 5.270 4.340 -0.142 0.000 0.258 177 L C -0.693 176.269 176.870 0.153 0.000 1.072 177 L CA -0.721 54.234 54.840 0.192 0.000 0.885 177 L CB 1.205 43.383 42.059 0.199 0.000 1.502 177 L HN 1.043 nan 8.230 nan 0.000 0.406 178 S N -0.635 115.141 115.700 0.126 0.000 2.536 178 S HA 0.860 5.244 4.470 -0.142 0.000 0.287 178 S C -0.799 173.879 174.600 0.129 0.000 1.101 178 S CA -0.182 58.090 58.200 0.121 0.000 0.950 178 S CB 1.605 64.869 63.200 0.106 0.000 1.056 178 S HN 1.180 nan 8.310 nan 0.000 0.481 179 S N 2.330 118.134 115.700 0.174 0.000 2.502 179 S HA 0.788 5.173 4.470 -0.142 0.000 0.304 179 S C -1.241 173.554 174.600 0.325 0.000 1.097 179 S CA -0.636 57.716 58.200 0.254 0.000 1.045 179 S CB 0.166 63.553 63.200 0.311 0.000 1.019 179 S HN 0.681 nan 8.310 nan 0.000 0.481 180 L N 3.753 125.061 121.223 0.142 0.000 2.333 180 L HA 0.848 5.103 4.340 -0.142 0.000 0.263 180 L C -0.563 176.111 176.870 -0.326 0.000 1.014 180 L CA -0.827 53.972 54.840 -0.069 0.000 0.820 180 L CB 2.046 44.066 42.059 -0.065 0.000 1.352 180 L HN 0.487 nan 8.230 nan 0.000 0.421 181 V N -0.062 119.501 119.914 -0.584 0.000 2.808 181 V HA 0.644 4.679 4.120 -0.142 0.000 0.308 181 V C -0.984 174.848 176.094 -0.436 0.000 1.099 181 V CA -0.044 61.879 62.300 -0.629 0.000 0.920 181 V CB 2.574 33.728 31.823 -1.115 0.000 1.014 181 V HN 0.788 nan 8.190 nan 0.000 0.425 182 T N 5.980 120.360 114.554 -0.290 0.000 2.771 182 T HA 0.692 4.957 4.350 -0.142 0.000 0.281 182 T C -0.487 174.112 174.700 -0.168 0.000 0.982 182 T CA -0.189 61.789 62.100 -0.205 0.000 0.978 182 T CB 1.214 70.001 68.868 -0.134 0.000 0.930 182 T HN 1.137 nan 8.240 nan 0.000 0.447 183 V N 1.822 121.651 119.914 -0.142 0.000 3.102 183 V HA 0.827 4.862 4.120 -0.142 0.000 0.312 183 V C -3.097 172.982 176.094 -0.024 0.000 1.135 183 V CA -3.355 58.898 62.300 -0.079 0.000 1.022 183 V CB 1.767 33.547 31.823 -0.072 0.000 1.056 183 V HN 0.468 nan 8.190 nan 0.000 0.436 184 P HA 0.228 nan 4.420 nan 0.000 0.271 184 P C 0.933 178.271 177.300 0.064 0.000 1.216 184 P CA 0.313 63.428 63.100 0.026 0.000 0.776 184 P CB 0.977 32.691 31.700 0.024 0.000 0.881 185 S N 0.886 116.628 115.700 0.069 0.000 2.469 185 S HA -0.165 4.220 4.470 -0.142 0.000 0.238 185 S C 1.597 176.256 174.600 0.099 0.000 0.998 185 S CA 1.331 59.597 58.200 0.110 0.000 0.957 185 S CB -1.238 62.014 63.200 0.087 0.000 0.764 185 S HN 0.535 nan 8.310 nan 0.000 0.514 186 S N 0.290 116.030 115.700 0.066 0.000 2.561 186 S HA 0.042 4.427 4.470 -0.142 0.000 0.225 186 S C 1.374 176.010 174.600 0.060 0.000 0.977 186 S CA 0.719 58.948 58.200 0.048 0.000 0.926 186 S CB -0.642 62.577 63.200 0.032 0.000 0.769 186 S HN 0.509 nan 8.310 nan 0.000 0.533 187 T N -0.073 114.540 114.554 0.098 0.000 3.015 187 T HA 0.235 4.500 4.350 -0.142 0.000 0.250 187 T C -0.500 174.323 174.700 0.204 0.000 1.057 187 T CA 0.035 62.207 62.100 0.120 0.000 1.066 187 T CB 0.007 68.939 68.868 0.108 0.000 0.959 187 T HN 0.671 nan 8.240 nan 0.000 0.488 188 W N 1.923 123.226 121.300 0.004 0.000 3.129 188 W HA 0.443 5.018 4.660 -0.142 0.000 0.333 188 W C -2.775 173.749 176.519 0.008 0.000 1.141 188 W CA -1.992 55.359 57.345 0.010 0.000 1.224 188 W CB 1.747 31.211 29.460 0.006 0.000 1.393 188 W HN -0.206 nan 8.180 nan 0.000 0.499 189 P HA -0.012 nan 4.420 nan 0.000 0.257 189 P C 1.346 178.382 177.300 -0.439 0.000 1.281 189 P CA 0.875 63.243 63.100 -1.220 0.000 0.826 189 P CB 0.329 31.224 31.700 -1.341 0.000 1.237 190 S N -1.764 113.811 115.700 -0.209 0.000 2.440 190 S HA -0.150 4.235 4.470 -0.142 0.000 0.238 190 S C 0.879 175.453 174.600 -0.043 0.000 1.010 190 S CA 0.809 58.949 58.200 -0.100 0.000 0.972 190 S CB -0.649 62.523 63.200 -0.046 0.000 0.774 190 S HN 0.249 nan 8.310 nan 0.000 0.501 191 Q N -0.281 119.520 119.800 0.003 0.000 2.587 191 Q HA 0.485 4.740 4.340 -0.142 0.000 0.293 191 Q C -1.235 174.847 176.000 0.138 0.000 1.083 191 Q CA -0.795 55.047 55.803 0.065 0.000 0.792 191 Q CB 1.715 30.505 28.738 0.087 0.000 1.484 191 Q HN 0.086 nan 8.270 nan 0.000 0.446 192 T N 0.906 115.552 114.554 0.153 0.000 2.817 192 T HA 0.403 4.667 4.350 -0.142 0.000 0.293 192 T C -0.666 174.192 174.700 0.264 0.000 0.964 192 T CA -0.375 61.847 62.100 0.203 0.000 1.085 192 T CB 0.464 69.427 68.868 0.157 0.000 0.921 192 T HN 0.204 nan 8.240 nan 0.000 0.502 193 V N 5.209 125.326 119.914 0.339 0.000 2.483 193 V HA 0.551 4.586 4.120 -0.142 0.000 0.297 193 V C -0.328 175.941 176.094 0.292 0.000 1.027 193 V CA -0.738 61.743 62.300 0.301 0.000 0.855 193 V CB 1.368 33.315 31.823 0.205 0.000 0.995 193 V HN 0.799 nan 8.190 nan 0.000 0.424 194 I N 4.410 125.135 120.570 0.259 0.000 2.582 194 I HA 0.519 4.604 4.170 -0.142 0.000 0.292 194 I C -0.232 175.796 176.117 -0.147 0.000 1.066 194 I CA -0.555 60.789 61.300 0.073 0.000 1.053 194 I CB 2.243 40.241 38.000 -0.003 0.000 1.241 194 I HN 0.774 nan 8.210 nan 0.000 0.421 195 c N 2.792 121.087 118.600 -0.508 0.000 2.355 195 c HA 0.652 5.137 4.570 -0.142 0.000 0.332 195 c C -0.461 173.233 174.090 -0.661 0.000 1.255 195 c CA -0.732 54.964 56.329 -1.056 0.000 1.792 195 c CB 0.054 41.572 42.510 -1.655 0.000 2.300 195 c HN 0.777 nan 8.230 nan 0.000 0.515 196 N N 2.062 120.379 118.700 -0.639 0.000 2.444 196 N HA 0.551 5.206 4.740 -0.142 0.000 0.262 196 N C -1.002 174.289 175.510 -0.365 0.000 0.974 196 N CA -0.411 52.362 53.050 -0.461 0.000 0.933 196 N CB 1.796 40.003 38.487 -0.466 0.000 1.137 196 N HN 0.651 nan 8.380 nan 0.000 0.498 197 V N 1.504 121.246 119.914 -0.288 0.000 2.328 197 V HA 0.686 4.721 4.120 -0.142 0.000 0.278 197 V C -0.029 175.962 176.094 -0.171 0.000 1.021 197 V CA -0.853 61.304 62.300 -0.240 0.000 0.838 197 V CB 0.824 32.503 31.823 -0.240 0.000 0.999 197 V HN 0.767 nan 8.190 nan 0.000 0.447 198 A N 3.732 126.464 122.820 -0.147 0.000 2.292 198 A HA 0.628 4.863 4.320 -0.142 0.000 0.319 198 A C -0.279 177.264 177.584 -0.069 0.000 1.206 198 A CA -0.423 51.558 52.037 -0.094 0.000 0.835 198 A CB 0.407 19.356 19.000 -0.084 0.000 1.164 198 A HN 0.945 nan 8.150 nan 0.000 0.505 199 H N 4.583 123.559 119.070 -0.156 0.000 2.675 199 H HA 0.272 4.743 4.556 -0.141 0.000 0.258 199 H C -2.277 172.992 175.328 -0.098 0.000 1.271 199 H CA -1.787 54.162 56.048 -0.165 0.000 1.462 199 H CB 1.493 31.158 29.762 -0.162 0.000 1.467 199 H HN 0.389 nan 8.280 nan 0.000 0.501 200 P HA -0.165 nan 4.420 nan 0.000 0.216 200 P C 1.424 178.560 177.300 -0.275 0.000 1.153 200 P CA 1.867 64.832 63.100 -0.226 0.000 0.858 200 P CB 0.183 31.772 31.700 -0.185 0.000 0.789 201 A N -0.207 122.329 122.820 -0.474 0.000 2.024 201 A HA -0.159 4.075 4.320 -0.142 0.000 0.220 201 A C 2.103 179.588 177.584 -0.164 0.000 1.164 201 A CA 2.202 54.045 52.037 -0.323 0.000 0.643 201 A CB -1.275 17.516 19.000 -0.349 0.000 0.806 201 A HN 0.377 nan 8.150 nan 0.000 0.451 202 S N -2.530 113.091 115.700 -0.131 0.000 2.539 202 S HA 0.229 4.614 4.470 -0.142 0.000 0.221 202 S C 0.442 175.064 174.600 0.037 0.000 0.987 202 S CA 0.276 58.520 58.200 0.072 0.000 0.929 202 S CB 0.185 63.555 63.200 0.283 0.000 0.832 202 S HN 0.359 nan 8.310 nan 0.000 0.492 203 K N 0.836 121.223 120.400 -0.022 0.000 3.129 203 K HA -0.110 4.125 4.320 -0.142 0.000 0.273 203 K C -0.668 175.936 176.600 0.006 0.000 1.123 203 K CA 0.938 57.216 56.287 -0.016 0.000 0.800 203 K CB -2.908 29.586 32.500 -0.009 0.000 1.238 203 K HN 0.578 nan 8.250 nan 0.000 0.492 204 T N 0.827 115.398 114.554 0.028 0.000 2.855 204 T HA 0.427 4.692 4.350 -0.142 0.000 0.281 204 T C -0.228 174.475 174.700 0.005 0.000 1.007 204 T CA -0.659 61.459 62.100 0.031 0.000 1.009 204 T CB 2.414 71.318 68.868 0.061 0.000 0.983 204 T HN 0.064 nan 8.240 nan 0.000 0.455 205 E N 2.226 122.418 120.200 -0.015 0.000 2.234 205 E HA 0.496 4.761 4.350 -0.142 0.000 0.266 205 E C -1.139 175.427 176.600 -0.057 0.000 0.877 205 E CA -0.584 55.790 56.400 -0.043 0.000 0.758 205 E CB 1.766 31.446 29.700 -0.034 0.000 1.170 205 E HN 0.442 nan 8.360 nan 0.000 0.415 206 L N 4.675 125.840 121.223 -0.096 0.000 2.346 206 L HA 0.589 4.843 4.340 -0.142 0.000 0.276 206 L C 0.051 176.835 176.870 -0.142 0.000 1.006 206 L CA -0.966 53.810 54.840 -0.107 0.000 0.817 206 L CB 1.594 43.576 42.059 -0.128 0.000 1.272 206 L HN 0.509 nan 8.230 nan 0.000 0.421 207 I N 0.905 121.407 120.570 -0.113 0.000 2.460 207 I HA 0.635 4.719 4.170 -0.142 0.000 0.298 207 I C -0.727 175.321 176.117 -0.114 0.000 0.989 207 I CA -0.571 60.644 61.300 -0.142 0.000 1.173 207 I CB 1.742 39.691 38.000 -0.085 0.000 1.338 207 I HN 0.478 nan 8.210 nan 0.000 0.456 208 K N 6.154 126.469 120.400 -0.142 0.000 2.640 208 K HA 0.384 4.619 4.320 -0.142 0.000 0.245 208 K C -0.945 175.637 176.600 -0.029 0.000 0.962 208 K CA -0.569 55.672 56.287 -0.077 0.000 0.896 208 K CB 1.047 33.491 32.500 -0.094 0.000 1.147 208 K HN 0.790 nan 8.250 nan 0.000 0.445 209 R N 5.078 125.599 120.500 0.034 0.000 2.442 209 R HA 0.238 4.493 4.340 -0.142 0.000 0.291 209 R C -0.287 176.106 176.300 0.155 0.000 1.069 209 R CA -0.393 55.767 56.100 0.101 0.000 1.022 209 R CB 0.449 30.815 30.300 0.111 0.000 0.976 209 R HN 0.529 nan 8.270 nan 0.000 0.443 210 I N 4.963 125.674 120.570 0.234 0.000 2.322 210 I HA 0.158 4.242 4.170 -0.142 0.000 0.292 210 I C 0.118 176.527 176.117 0.488 0.000 1.060 210 I CA 0.164 61.641 61.300 0.294 0.000 1.309 210 I CB 0.743 38.861 38.000 0.198 0.000 1.415 210 I HN 0.657 nan 8.210 nan 0.000 0.492 211 E N 7.580 128.009 120.200 0.381 0.000 2.207 211 E HA 0.506 4.771 4.350 -0.142 0.000 0.270 211 E C -2.317 174.513 176.600 0.383 0.000 0.927 211 E CA -1.865 54.729 56.400 0.325 0.000 0.799 211 E CB 1.488 31.288 29.700 0.167 0.000 1.172 211 E HN 0.262 nan 8.360 nan 0.000 0.404 212 P HA 0.129 nan 4.420 nan 0.000 0.269 212 P C 0.080 177.454 177.300 0.123 0.000 1.215 212 P CA -0.017 63.166 63.100 0.138 0.000 0.780 212 P CB 0.737 32.346 31.700 -0.152 0.000 0.898 213 R N 0.000 120.579 120.500 0.131 0.000 2.786 213 R HA 0.000 4.255 4.340 -0.142 0.000 0.208 213 R CA 0.000 56.151 56.100 0.086 0.000 0.921 213 R CB 0.000 30.350 30.300 0.083 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535