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 2qsc_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGGG LVQPGGSLRL ScAAFGFNFS SYVMHWVRQA PGQGLEYLSA DATA SEQUENCE ISDGETTYHA NSVKGRFTSS RDNSKNTLFL QLRTEDVAVY YcARDRYYEF DATA SEQUENCE DVWGQGTMVV VSSASTKGPS VFPLAPCXXX XXXXXXTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSXXXXT DATA SEQUENCE XXQXTYTcNV DHKPSNTKVD KTVXXE 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.078 176.000 0.130 0.000 1.003 1 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 1 Q CB 0.000 28.772 28.738 0.057 0.000 1.108 2 V N 1.342 121.329 119.914 0.122 0.000 2.450 2 V HA 0.231 4.376 4.120 0.042 0.000 0.281 2 V C -0.237 175.948 176.094 0.152 0.000 1.019 2 V CA 0.585 62.980 62.300 0.158 0.000 1.062 2 V CB 0.054 31.868 31.823 -0.014 0.000 0.979 2 V HN 0.573 nan 8.190 nan 0.000 0.477 3 Q N 4.142 124.111 119.800 0.283 0.000 2.435 3 Q HA 0.698 5.063 4.340 0.042 0.000 0.282 3 Q C -1.866 174.327 176.000 0.323 0.000 1.020 3 Q CA -0.809 55.145 55.803 0.252 0.000 0.820 3 Q CB 2.603 31.476 28.738 0.226 0.000 1.436 3 Q HN 0.693 nan 8.270 nan 0.000 0.395 4 L N 2.350 123.718 121.223 0.242 0.000 2.406 4 L HA 0.649 5.014 4.340 0.042 0.000 0.272 4 L C -1.134 175.848 176.870 0.188 0.000 0.980 4 L CA -0.899 54.063 54.840 0.205 0.000 0.831 4 L CB 2.113 44.254 42.059 0.137 0.000 1.253 4 L HN 0.329 nan 8.230 nan 0.000 0.406 5 V N 2.862 122.895 119.914 0.200 0.000 2.495 5 V HA 0.442 4.587 4.120 0.042 0.000 0.298 5 V C -0.378 175.786 176.094 0.116 0.000 1.031 5 V CA -0.656 61.745 62.300 0.169 0.000 0.871 5 V CB 1.885 33.835 31.823 0.211 0.000 0.988 5 V HN 0.722 nan 8.190 nan 0.000 0.432 6 Q N 2.420 122.282 119.800 0.103 0.000 2.266 6 Q HA 0.802 5.167 4.340 0.042 0.000 0.261 6 Q C -0.918 175.131 176.000 0.081 0.000 0.985 6 Q CA -0.654 55.215 55.803 0.109 0.000 0.873 6 Q CB 2.436 31.260 28.738 0.143 0.000 1.306 6 Q HN 0.694 nan 8.270 nan 0.000 0.447 7 S N -0.941 114.808 115.700 0.083 0.000 2.651 7 S HA 0.761 5.256 4.470 0.042 0.000 0.279 7 S C 0.226 174.839 174.600 0.023 0.000 1.148 7 S CA -0.006 58.219 58.200 0.042 0.000 0.837 7 S CB 1.803 65.028 63.200 0.041 0.000 1.138 7 S HN 0.992 nan 8.310 nan 0.000 0.478 8 G N 0.060 108.850 108.800 -0.016 0.000 2.195 8 G HA2 -0.115 3.870 3.960 0.042 0.000 0.224 8 G HA3 -0.115 3.870 3.960 0.042 0.000 0.224 8 G C 0.446 175.289 174.900 -0.095 0.000 0.990 8 G CA -0.135 44.934 45.100 -0.051 0.000 0.639 8 G HN 1.149 nan 8.290 nan 0.000 0.514 9 G N -0.246 108.502 108.800 -0.087 0.000 2.594 9 G HA2 0.708 4.693 3.960 0.042 0.000 0.243 9 G HA3 0.708 4.693 3.960 0.042 0.000 0.243 9 G C 0.708 175.540 174.900 -0.112 0.000 1.229 9 G CA 1.207 46.243 45.100 -0.106 0.000 0.843 9 G HN 1.757 nan 8.290 nan 0.000 0.578 10 G N -0.759 107.972 108.800 -0.116 0.000 2.398 10 G HA2 0.424 4.409 3.960 0.042 0.000 0.251 10 G HA3 0.424 4.409 3.960 0.042 0.000 0.251 10 G C -1.725 173.117 174.900 -0.097 0.000 1.277 10 G CA -0.466 44.563 45.100 -0.119 0.000 0.927 10 G HN 1.153 nan 8.290 nan 0.000 0.477 11 L N 0.802 121.984 121.223 -0.068 0.000 2.289 11 L HA 0.810 5.175 4.340 0.042 0.000 0.285 11 L C -0.152 176.713 176.870 -0.009 0.000 1.049 11 L CA -0.713 54.112 54.840 -0.025 0.000 0.804 11 L CB 1.424 43.500 42.059 0.028 0.000 1.195 11 L HN 0.623 nan 8.230 nan 0.000 0.428 12 V N 3.734 123.651 119.914 0.004 0.000 2.876 12 V HA 0.488 4.633 4.120 0.042 0.000 0.312 12 V C -0.341 175.773 176.094 0.034 0.000 1.085 12 V CA -1.038 61.263 62.300 0.001 0.000 0.945 12 V CB 1.732 33.536 31.823 -0.032 0.000 1.017 12 V HN 0.657 nan 8.190 nan 0.000 0.428 13 Q N 2.453 122.271 119.800 0.030 0.000 2.373 13 Q HA 0.277 4.642 4.340 0.042 0.000 0.255 13 Q C -2.462 173.560 176.000 0.036 0.000 0.980 13 Q CA -1.845 53.981 55.803 0.039 0.000 0.882 13 Q CB 0.573 29.328 28.738 0.028 0.000 1.249 13 Q HN 0.427 nan 8.270 nan 0.000 0.438 14 P HA 0.038 nan 4.420 nan 0.000 0.265 14 P C 0.521 177.840 177.300 0.032 0.000 1.222 14 P CA 0.912 64.038 63.100 0.043 0.000 0.767 14 P CB 0.258 31.984 31.700 0.045 0.000 0.801 15 G N 2.280 111.100 108.800 0.033 0.000 2.213 15 G HA2 -0.154 3.831 3.960 0.042 0.000 0.236 15 G HA3 -0.154 3.831 3.960 0.042 0.000 0.236 15 G C 0.627 175.536 174.900 0.015 0.000 0.991 15 G CA -0.205 44.909 45.100 0.025 0.000 0.629 15 G HN 0.847 nan 8.290 nan 0.000 0.517 16 G N -0.175 108.631 108.800 0.009 0.000 2.588 16 G HA2 0.554 4.539 3.960 0.042 0.000 0.278 16 G HA3 0.554 4.539 3.960 0.042 0.000 0.278 16 G C 0.070 174.954 174.900 -0.026 0.000 1.307 16 G CA 0.763 45.858 45.100 -0.009 0.000 1.016 16 G HN 0.884 nan 8.290 nan 0.000 0.503 17 S N -1.321 114.350 115.700 -0.049 0.000 2.568 17 S HA 0.686 5.181 4.470 0.042 0.000 0.302 17 S C -1.053 173.477 174.600 -0.118 0.000 1.082 17 S CA -0.361 57.789 58.200 -0.083 0.000 1.009 17 S CB 1.695 64.849 63.200 -0.076 0.000 1.069 17 S HN 0.557 nan 8.310 nan 0.000 0.500 18 L N 1.927 123.042 121.223 -0.179 0.000 2.505 18 L HA 0.556 4.921 4.340 0.042 0.000 0.259 18 L C -0.996 175.720 176.870 -0.257 0.000 0.952 18 L CA -0.325 54.391 54.840 -0.206 0.000 0.840 18 L CB 1.895 43.813 42.059 -0.235 0.000 1.358 18 L HN 0.658 nan 8.230 nan 0.000 0.409 19 R N 4.416 124.795 120.500 -0.202 0.000 2.387 19 R HA 0.685 5.050 4.340 0.042 0.000 0.314 19 R C -1.635 174.576 176.300 -0.148 0.000 0.958 19 R CA -0.626 55.363 56.100 -0.184 0.000 0.846 19 R CB 0.975 31.194 30.300 -0.135 0.000 1.147 19 R HN 0.718 nan 8.270 nan 0.000 0.447 20 L N 3.074 124.184 121.223 -0.190 0.000 2.322 20 L HA 0.424 4.789 4.340 0.042 0.000 0.279 20 L C 0.031 176.989 176.870 0.147 0.000 1.036 20 L CA -0.620 54.150 54.840 -0.118 0.000 0.807 20 L CB 1.923 43.751 42.059 -0.385 0.000 1.226 20 L HN 0.716 nan 8.230 nan 0.000 0.433 21 S N 1.153 116.974 115.700 0.202 0.000 2.513 21 S HA 0.551 5.046 4.470 0.042 0.000 0.299 21 S C -0.842 173.847 174.600 0.148 0.000 1.087 21 S CA -0.806 57.507 58.200 0.188 0.000 1.012 21 S CB 1.876 65.176 63.200 0.166 0.000 1.044 21 S HN 0.698 nan 8.310 nan 0.000 0.485 22 c N 3.298 121.896 118.600 -0.003 0.000 2.383 22 c HA 0.822 5.417 4.570 0.042 0.000 0.330 22 c C 0.298 174.225 174.090 -0.271 0.000 1.168 22 c CA -0.132 56.151 56.329 -0.077 0.000 1.374 22 c CB -0.616 41.786 42.510 -0.179 0.000 2.014 22 c HN 1.184 nan 8.230 nan 0.000 0.439 23 A N 4.646 127.332 122.820 -0.223 0.000 2.309 23 A HA 0.825 5.170 4.320 0.042 0.000 0.298 23 A C 0.170 177.457 177.584 -0.496 0.000 1.165 23 A CA 0.003 51.779 52.037 -0.436 0.000 0.821 23 A CB 0.749 19.567 19.000 -0.304 0.000 1.102 23 A HN 1.771 nan 8.150 nan 0.000 0.500 24 A N 1.810 124.139 122.820 -0.818 0.000 2.304 24 A HA 0.796 5.141 4.320 0.042 0.000 0.323 24 A C -0.994 176.072 177.584 -0.862 0.000 1.195 24 A CA -0.296 51.376 52.037 -0.610 0.000 0.826 24 A CB 0.172 18.779 19.000 -0.655 0.000 1.184 24 A HN 0.677 nan 8.150 nan 0.000 0.496 25 F N 0.667 120.566 119.950 -0.085 0.000 2.556 25 F HA 0.602 5.154 4.527 0.043 0.000 0.314 25 F C 1.111 176.952 175.800 0.069 0.000 1.106 25 F CA 0.307 58.276 58.000 -0.051 0.000 0.911 25 F CB 2.516 41.507 39.000 -0.014 0.000 1.190 25 F HN 1.023 nan 8.300 nan 0.000 0.448 26 G N 1.705 110.630 108.800 0.209 0.000 2.176 26 G HA2 -0.269 3.716 3.960 0.042 0.000 0.253 26 G HA3 -0.269 3.716 3.960 0.042 0.000 0.253 26 G C -0.362 174.698 174.900 0.267 0.000 0.979 26 G CA 0.313 45.543 45.100 0.216 0.000 0.641 26 G HN 0.996 nan 8.290 nan 0.000 0.530 27 F N -1.536 118.450 119.950 0.060 0.000 2.692 27 F HA 0.772 5.322 4.527 0.037 0.000 0.320 27 F C -0.556 175.316 175.800 0.121 0.000 1.123 27 F CA -1.964 56.077 58.000 0.069 0.000 0.961 27 F CB 0.793 39.789 39.000 -0.006 0.000 1.383 27 F HN -0.112 nan 8.300 nan 0.000 0.483 28 N N 2.095 120.970 118.700 0.291 0.000 2.895 28 N HA 0.036 4.801 4.740 0.042 0.000 0.277 28 N C 0.630 176.287 175.510 0.246 0.000 1.185 28 N CA -0.243 52.918 53.050 0.184 0.000 1.106 28 N CB -0.592 38.022 38.487 0.212 0.000 1.422 28 N HN 0.754 nan 8.380 nan 0.000 0.521 29 F N 2.523 122.287 119.950 -0.310 0.000 2.115 29 F HA -0.291 4.266 4.527 0.049 0.000 0.300 29 F C 1.987 177.823 175.800 0.061 0.000 1.092 29 F CA 1.661 59.522 58.000 -0.233 0.000 1.245 29 F CB -0.196 38.537 39.000 -0.445 0.000 0.995 29 F HN 0.337 nan 8.300 nan 0.000 0.481 30 S N -0.747 114.950 115.700 -0.004 0.000 2.442 30 S HA -0.151 4.344 4.470 0.042 0.000 0.236 30 S C 1.995 176.502 174.600 -0.155 0.000 1.007 30 S CA 1.156 59.295 58.200 -0.101 0.000 0.965 30 S CB -0.404 62.788 63.200 -0.012 0.000 0.773 30 S HN 0.421 nan 8.310 nan 0.000 0.504 31 S N -0.096 115.520 115.700 -0.141 0.000 2.496 31 S HA 0.155 4.650 4.470 0.042 0.000 0.224 31 S C -0.019 174.310 174.600 -0.453 0.000 0.996 31 S CA 0.358 58.362 58.200 -0.326 0.000 0.927 31 S CB -0.035 62.879 63.200 -0.476 0.000 0.774 31 S HN 0.494 nan 8.310 nan 0.000 0.524 32 Y N 0.712 120.912 120.300 -0.167 0.000 2.420 32 Y HA 0.486 5.073 4.550 0.060 0.000 0.334 32 Y C 0.244 175.971 175.900 -0.288 0.000 1.094 32 Y CA -1.136 56.855 58.100 -0.181 0.000 1.126 32 Y CB 0.686 39.087 38.460 -0.098 0.000 1.217 32 Y HN -0.232 nan 8.280 nan 0.000 0.462 33 V N 4.866 124.724 119.914 -0.093 0.000 2.715 33 V HA 0.137 4.282 4.120 0.042 0.000 0.299 33 V C 0.144 176.045 176.094 -0.321 0.000 1.054 33 V CA -0.264 61.904 62.300 -0.220 0.000 1.077 33 V CB 0.533 32.237 31.823 -0.199 0.000 0.972 33 V HN 0.642 nan 8.190 nan 0.000 0.484 34 M N 4.207 123.550 119.600 -0.428 0.000 2.598 34 M HA 0.580 5.085 4.480 0.042 0.000 0.317 34 M C -0.566 175.343 176.300 -0.652 0.000 1.179 34 M CA -0.456 54.564 55.300 -0.466 0.000 0.936 34 M CB 1.846 34.255 32.600 -0.318 0.000 1.713 34 M HN 0.646 nan 8.290 nan 0.000 0.460 35 H N -0.391 118.407 119.070 -0.454 0.000 2.797 35 H HA 0.460 5.039 4.556 0.039 0.000 0.372 35 H C -1.514 173.570 175.328 -0.406 0.000 1.168 35 H CA -0.290 55.550 56.048 -0.348 0.000 1.163 35 H CB 1.829 31.231 29.762 -0.600 0.000 1.778 35 H HN 0.680 nan 8.280 nan 0.000 0.551 36 W N 1.223 122.590 121.300 0.112 0.000 2.656 36 W HA 0.499 5.186 4.660 0.045 0.000 0.327 36 W C -0.736 175.892 176.519 0.181 0.000 1.041 36 W CA -0.446 56.981 57.345 0.138 0.000 1.229 36 W CB 1.677 31.230 29.460 0.153 0.000 1.397 36 W HN 0.160 nan 8.180 nan 0.000 0.479 37 V N 3.190 123.422 119.914 0.531 0.000 3.074 37 V HA 0.715 4.860 4.120 0.042 0.000 0.314 37 V C -0.345 176.017 176.094 0.447 0.000 1.117 37 V CA -1.447 61.143 62.300 0.484 0.000 1.014 37 V CB 2.051 34.191 31.823 0.528 0.000 1.057 37 V HN 0.600 nan 8.190 nan 0.000 0.438 38 R N 1.424 122.083 120.500 0.266 0.000 2.774 38 R HA 0.786 5.151 4.340 0.042 0.000 0.272 38 R C -1.457 174.916 176.300 0.122 0.000 1.000 38 R CA -0.908 55.200 56.100 0.014 0.000 0.906 38 R CB 2.298 32.228 30.300 -0.615 0.000 1.227 38 R HN 0.681 nan 8.270 nan 0.000 0.468 39 Q N 1.747 121.606 119.800 0.098 0.000 2.294 39 Q HA 0.521 4.886 4.340 0.042 0.000 0.264 39 Q C -1.412 174.627 176.000 0.065 0.000 0.992 39 Q CA -0.583 55.295 55.803 0.125 0.000 0.747 39 Q CB 2.248 31.119 28.738 0.222 0.000 1.262 39 Q HN 0.836 nan 8.270 nan 0.000 0.452 40 A N 4.819 127.670 122.820 0.051 0.000 2.407 40 A HA 0.538 4.883 4.320 0.042 0.000 0.248 40 A C -2.326 175.299 177.584 0.068 0.000 1.082 40 A CA -1.134 50.937 52.037 0.056 0.000 0.785 40 A CB -0.109 18.925 19.000 0.057 0.000 1.020 40 A HN 0.595 nan 8.150 nan 0.000 0.489 41 P HA 0.241 nan 4.420 nan 0.000 0.264 41 P C 0.962 178.302 177.300 0.066 0.000 1.193 41 P CA 1.784 64.927 63.100 0.073 0.000 0.763 41 P CB 0.556 32.304 31.700 0.081 0.000 0.810 42 G N 1.433 110.270 108.800 0.062 0.000 2.168 42 G HA2 -0.259 3.726 3.960 0.042 0.000 0.263 42 G HA3 -0.259 3.726 3.960 0.042 0.000 0.263 42 G C 0.052 174.980 174.900 0.048 0.000 0.977 42 G CA -0.022 45.109 45.100 0.052 0.000 0.659 42 G HN 0.594 nan 8.290 nan 0.000 0.533 43 Q N -0.848 118.983 119.800 0.052 0.000 2.445 43 Q HA 0.610 4.975 4.340 0.042 0.000 0.281 43 Q C 0.644 176.674 176.000 0.051 0.000 1.101 43 Q CA -0.556 55.276 55.803 0.049 0.000 0.833 43 Q CB 1.773 30.543 28.738 0.053 0.000 1.416 43 Q HN 0.372 nan 8.270 nan 0.000 0.451 44 G N 0.338 109.167 108.800 0.048 0.000 2.599 44 G HA2 0.300 4.285 3.960 0.042 0.000 0.264 44 G HA3 0.300 4.285 3.960 0.042 0.000 0.264 44 G C -0.314 174.628 174.900 0.071 0.000 1.200 44 G CA -0.565 44.564 45.100 0.047 0.000 0.896 44 G HN 0.274 nan 8.290 nan 0.000 0.536 45 L N 0.422 121.692 121.223 0.077 0.000 2.485 45 L HA 0.185 4.550 4.340 0.042 0.000 0.275 45 L C 0.608 177.569 176.870 0.152 0.000 1.207 45 L CA 0.801 55.720 54.840 0.132 0.000 0.855 45 L CB 0.875 43.020 42.059 0.144 0.000 1.114 45 L HN 0.638 nan 8.230 nan 0.000 0.485 46 E N 2.999 123.311 120.200 0.186 0.000 2.218 46 E HA 0.138 4.513 4.350 0.042 0.000 0.263 46 E C -1.450 175.317 176.600 0.278 0.000 0.879 46 E CA -0.716 55.800 56.400 0.194 0.000 0.762 46 E CB 1.445 31.222 29.700 0.130 0.000 1.166 46 E HN 0.397 nan 8.360 nan 0.000 0.415 47 Y N 5.025 125.438 120.300 0.189 0.000 2.425 47 Y HA 0.133 4.708 4.550 0.042 0.000 0.331 47 Y C 0.036 176.096 175.900 0.266 0.000 1.157 47 Y CA 0.416 58.666 58.100 0.250 0.000 1.372 47 Y CB 0.609 39.211 38.460 0.236 0.000 1.253 47 Y HN 0.637 nan 8.280 nan 0.000 0.536 48 L N 2.920 123.919 121.223 -0.373 0.000 2.541 48 L HA 0.312 4.677 4.340 0.042 0.000 0.187 48 L C 0.382 177.003 176.870 -0.416 0.000 1.098 48 L CA 0.304 55.014 54.840 -0.217 0.000 0.846 48 L CB 0.025 42.167 42.059 0.138 0.000 1.151 48 L HN 0.535 nan 8.230 nan 0.000 0.492 49 S N -1.022 114.415 115.700 -0.439 0.000 2.550 49 S HA 0.808 5.303 4.470 0.042 0.000 0.270 49 S C -1.693 172.970 174.600 0.105 0.000 1.145 49 S CA -0.292 57.793 58.200 -0.191 0.000 0.852 49 S CB 1.999 65.172 63.200 -0.044 0.000 1.119 49 S HN 0.187 nan 8.310 nan 0.000 0.465 50 A N 2.927 125.846 122.820 0.165 0.000 2.401 50 A HA 0.924 5.269 4.320 0.042 0.000 0.310 50 A C -0.753 176.802 177.584 -0.048 0.000 1.075 50 A CA -0.665 51.421 52.037 0.083 0.000 0.746 50 A CB 1.054 20.208 19.000 0.257 0.000 1.277 50 A HN 1.014 nan 8.150 nan 0.000 0.425 51 I N 0.164 120.651 120.570 -0.137 0.000 3.722 51 I HA 0.432 4.627 4.170 0.042 0.000 0.285 51 I C 1.266 177.308 176.117 -0.125 0.000 1.140 51 I CA 0.098 61.350 61.300 -0.080 0.000 1.178 51 I CB 1.896 39.889 38.000 -0.012 0.000 1.359 51 I HN 0.699 nan 8.210 nan 0.000 0.456 52 S N -0.492 115.123 115.700 -0.142 0.000 2.441 52 S HA -0.039 4.456 4.470 0.042 0.000 0.224 52 S C 1.158 175.685 174.600 -0.122 0.000 1.043 52 S CA 0.798 58.896 58.200 -0.171 0.000 0.948 52 S CB -0.497 62.597 63.200 -0.175 0.000 0.810 52 S HN 0.800 nan 8.310 nan 0.000 0.504 53 D N 1.311 121.663 120.400 -0.080 0.000 2.312 53 D HA 0.220 4.885 4.640 0.042 0.000 0.211 53 D C 1.531 177.821 176.300 -0.018 0.000 0.964 53 D CA 0.897 54.870 54.000 -0.044 0.000 0.877 53 D CB -0.874 39.905 40.800 -0.035 0.000 0.924 53 D HN 0.662 nan 8.370 nan 0.000 0.515 54 G N 0.496 109.284 108.800 -0.021 0.000 2.141 54 G HA2 -0.334 3.651 3.960 0.042 0.000 0.242 54 G HA3 -0.334 3.651 3.960 0.042 0.000 0.242 54 G C 0.682 175.602 174.900 0.034 0.000 0.982 54 G CA 0.430 45.538 45.100 0.015 0.000 0.662 54 G HN 0.617 nan 8.290 nan 0.000 0.527 55 E N -0.400 119.812 120.200 0.020 0.000 2.498 55 E HA 0.193 4.568 4.350 0.042 0.000 0.203 55 E C 0.071 176.690 176.600 0.032 0.000 1.013 55 E CA 0.645 57.062 56.400 0.029 0.000 0.927 55 E CB 0.445 30.156 29.700 0.019 0.000 1.012 55 E HN 0.334 nan 8.360 nan 0.000 0.482 56 T N 1.634 116.203 114.554 0.025 0.000 2.847 56 T HA 0.355 4.730 4.350 0.042 0.000 0.291 56 T C -0.454 174.268 174.700 0.036 0.000 0.998 56 T CA -0.631 61.488 62.100 0.033 0.000 0.967 56 T CB 1.634 70.513 68.868 0.018 0.000 0.954 56 T HN 0.203 nan 8.240 nan 0.000 0.441 57 T N 0.387 114.977 114.554 0.061 0.000 2.924 57 T HA 0.718 5.093 4.350 0.042 0.000 0.291 57 T C -1.241 173.499 174.700 0.068 0.000 1.045 57 T CA -0.931 61.187 62.100 0.028 0.000 1.015 57 T CB 1.770 70.651 68.868 0.023 0.000 1.103 57 T HN 0.529 nan 8.240 nan 0.000 0.496 58 Y N 1.330 121.549 120.300 -0.135 0.000 2.393 58 Y HA 0.593 5.169 4.550 0.043 0.000 0.341 58 Y C -0.853 174.868 175.900 -0.299 0.000 0.988 58 Y CA -0.964 57.089 58.100 -0.080 0.000 1.078 58 Y CB 1.489 39.980 38.460 0.051 0.000 1.203 58 Y HN 0.810 nan 8.280 nan 0.000 0.453 59 H N 4.185 122.760 119.070 -0.825 0.000 2.667 59 H HA 0.597 5.179 4.556 0.044 0.000 0.353 59 H C -0.548 174.192 175.328 -0.980 0.000 1.072 59 H CA -0.576 55.038 56.048 -0.723 0.000 1.214 59 H CB 1.868 31.448 29.762 -0.303 0.000 1.600 59 H HN 0.955 nan 8.280 nan 0.000 0.527 60 A N 2.308 124.789 122.820 -0.566 0.000 2.466 60 A HA -0.030 4.315 4.320 0.042 0.000 0.238 60 A C 1.252 178.763 177.584 -0.122 0.000 1.074 60 A CA -0.328 51.577 52.037 -0.220 0.000 0.774 60 A CB 0.304 19.291 19.000 -0.021 0.000 1.015 60 A HN 0.775 nan 8.150 nan 0.000 0.498 61 N N 0.841 119.527 118.700 -0.023 0.000 2.272 61 N HA -0.161 4.604 4.740 0.042 0.000 0.185 61 N C 1.972 177.445 175.510 -0.061 0.000 1.014 61 N CA 1.775 54.810 53.050 -0.025 0.000 0.870 61 N CB -0.351 38.149 38.487 0.022 0.000 0.975 61 N HN 0.801 nan 8.380 nan 0.000 0.433 62 S N -0.389 115.275 115.700 -0.060 0.000 2.481 62 S HA -0.037 4.458 4.470 0.042 0.000 0.231 62 S C 1.660 176.136 174.600 -0.207 0.000 0.996 62 S CA 1.041 59.187 58.200 -0.091 0.000 0.942 62 S CB -0.150 63.024 63.200 -0.044 0.000 0.768 62 S HN 0.212 nan 8.310 nan 0.000 0.520 63 V N -3.339 116.421 119.914 -0.257 0.000 3.382 63 V HA 0.430 4.575 4.120 0.042 0.000 0.296 63 V C 1.658 177.537 176.094 -0.358 0.000 1.529 63 V CA 0.016 62.027 62.300 -0.481 0.000 1.048 63 V CB -0.388 31.073 31.823 -0.603 0.000 0.878 63 V HN 0.255 nan 8.190 nan 0.000 0.442 64 K N 2.377 122.645 120.400 -0.220 0.000 2.015 64 K HA -0.151 4.194 4.320 0.042 0.000 0.220 64 K C 1.572 178.040 176.600 -0.220 0.000 1.055 64 K CA 2.501 58.681 56.287 -0.178 0.000 0.951 64 K CB -0.703 31.734 32.500 -0.106 0.000 0.725 64 K HN 0.631 nan 8.250 nan 0.000 0.449 65 G N -0.379 108.321 108.800 -0.168 0.000 3.678 65 G HA2 0.104 4.089 3.960 0.042 0.000 0.287 65 G HA3 0.104 4.089 3.960 0.042 0.000 0.287 65 G C 0.645 175.465 174.900 -0.133 0.000 1.280 65 G CA -0.372 44.647 45.100 -0.135 0.000 1.118 65 G HN 0.279 nan 8.290 nan 0.000 0.563 66 R N -1.324 119.068 120.500 -0.179 0.000 2.840 66 R HA 0.285 4.650 4.340 0.042 0.000 0.173 66 R C -0.415 175.968 176.300 0.138 0.000 0.791 66 R CA -0.005 56.030 56.100 -0.107 0.000 1.069 66 R CB 0.556 30.677 30.300 -0.298 0.000 1.537 66 R HN 0.216 nan 8.270 nan 0.000 0.609 67 F N 0.694 120.519 119.950 -0.207 0.000 2.458 67 F HA 0.493 5.045 4.527 0.041 0.000 0.330 67 F C -0.013 175.560 175.800 -0.378 0.000 1.082 67 F CA -1.126 56.737 58.000 -0.228 0.000 0.995 67 F CB 1.903 40.807 39.000 -0.161 0.000 1.170 67 F HN -0.263 nan 8.300 nan 0.000 0.478 68 T N 1.324 115.850 114.554 -0.048 0.000 2.840 68 T HA 0.344 4.719 4.350 0.042 0.000 0.287 68 T C -0.329 174.465 174.700 0.157 0.000 0.991 68 T CA -0.577 61.492 62.100 -0.052 0.000 0.964 68 T CB 1.251 70.094 68.868 -0.041 0.000 0.954 68 T HN 0.426 nan 8.240 nan 0.000 0.438 69 S N 2.947 118.904 115.700 0.428 0.000 2.523 69 S HA 0.633 5.128 4.470 0.042 0.000 0.275 69 S C 0.316 175.090 174.600 0.289 0.000 1.281 69 S CA -0.703 57.711 58.200 0.357 0.000 1.050 69 S CB 0.477 63.898 63.200 0.369 0.000 0.937 69 S HN 0.866 nan 8.310 nan 0.000 0.492 70 S N 3.101 118.990 115.700 0.316 0.000 2.661 70 S HA 0.849 5.344 4.470 0.042 0.000 0.285 70 S C -1.025 173.802 174.600 0.379 0.000 1.138 70 S CA -1.288 57.089 58.200 0.294 0.000 0.855 70 S CB 1.794 65.136 63.200 0.236 0.000 1.136 70 S HN 0.847 nan 8.310 nan 0.000 0.484 71 R N 0.092 120.785 120.500 0.322 0.000 2.668 71 R HA 0.614 4.979 4.340 0.042 0.000 0.272 71 R C -2.219 174.255 176.300 0.290 0.000 1.019 71 R CA -0.691 55.588 56.100 0.298 0.000 0.894 71 R CB 1.650 32.098 30.300 0.248 0.000 1.228 71 R HN 0.630 nan 8.270 nan 0.000 0.460 72 D N 1.727 122.279 120.400 0.253 0.000 2.454 72 D HA 0.192 4.857 4.640 0.042 0.000 0.247 72 D C -0.358 176.015 176.300 0.121 0.000 1.129 72 D CA -0.474 53.647 54.000 0.201 0.000 0.877 72 D CB 1.285 42.251 40.800 0.277 0.000 1.082 72 D HN 0.514 nan 8.370 nan 0.000 0.537 73 N N 0.962 119.750 118.700 0.148 0.000 2.270 73 N HA -0.145 4.620 4.740 0.042 0.000 0.181 73 N C 1.785 177.332 175.510 0.062 0.000 1.016 73 N CA 0.802 53.954 53.050 0.171 0.000 0.870 73 N CB 0.045 38.611 38.487 0.131 0.000 0.979 73 N HN 0.465 nan 8.380 nan 0.000 0.431 74 S N -0.099 115.620 115.700 0.032 0.000 2.507 74 S HA 0.047 4.542 4.470 0.042 0.000 0.235 74 S C 1.434 176.011 174.600 -0.039 0.000 0.988 74 S CA 0.744 58.944 58.200 -0.001 0.000 0.944 74 S CB 0.017 63.222 63.200 0.009 0.000 0.762 74 S HN 0.203 nan 8.310 nan 0.000 0.526 75 K N 0.589 120.950 120.400 -0.064 0.000 2.374 75 K HA 0.259 4.604 4.320 0.042 0.000 0.202 75 K C -0.342 176.076 176.600 -0.302 0.000 1.040 75 K CA -0.158 56.053 56.287 -0.127 0.000 1.085 75 K CB 0.233 32.701 32.500 -0.053 0.000 0.873 75 K HN 0.154 nan 8.250 nan 0.000 0.539 76 N N 1.981 120.457 118.700 -0.373 0.000 2.727 76 N HA -0.131 4.634 4.740 0.042 0.000 0.249 76 N C -1.249 173.510 175.510 -1.251 0.000 1.048 76 N CA 1.343 53.904 53.050 -0.815 0.000 0.714 76 N CB -1.278 36.796 38.487 -0.687 0.000 0.959 76 N HN 0.144 nan 8.380 nan 0.000 0.544 77 T N 0.417 114.378 114.554 -0.989 0.000 2.848 77 T HA 0.539 4.914 4.350 0.042 0.000 0.285 77 T C 0.020 174.254 174.700 -0.778 0.000 0.995 77 T CA -0.691 60.857 62.100 -0.920 0.000 0.970 77 T CB 2.553 70.951 68.868 -0.784 0.000 0.976 77 T HN 0.179 nan 8.240 nan 0.000 0.441 78 L N 3.245 124.127 121.223 -0.568 0.000 2.322 78 L HA 0.804 5.169 4.340 0.042 0.000 0.279 78 L C -1.666 175.068 176.870 -0.227 0.000 1.036 78 L CA -0.400 54.338 54.840 -0.169 0.000 0.807 78 L CB 0.348 42.425 42.059 0.030 0.000 1.226 78 L HN 0.525 nan 8.230 nan 0.000 0.433 79 F N 4.766 124.926 119.950 0.350 0.000 2.561 79 F HA 0.670 5.223 4.527 0.043 0.000 0.321 79 F C -0.652 175.289 175.800 0.235 0.000 1.065 79 F CA -0.742 57.417 58.000 0.266 0.000 0.934 79 F CB 1.876 40.938 39.000 0.103 0.000 1.215 79 F HN 0.308 nan 8.300 nan 0.000 0.471 80 L N 2.620 123.883 121.223 0.067 0.000 2.457 80 L HA 0.496 4.861 4.340 0.042 0.000 0.266 80 L C -0.864 175.807 176.870 -0.332 0.000 0.979 80 L CA -0.436 54.171 54.840 -0.388 0.000 0.857 80 L CB 1.244 42.520 42.059 -1.306 0.000 1.213 80 L HN 0.615 nan 8.230 nan 0.000 0.418 81 Q N 3.932 123.607 119.800 -0.208 0.000 2.259 81 Q HA 0.860 5.225 4.340 0.042 0.000 0.246 81 Q C -1.697 174.122 176.000 -0.301 0.000 0.920 81 Q CA 0.099 55.771 55.803 -0.218 0.000 0.895 81 Q CB 1.239 29.902 28.738 -0.124 0.000 1.220 81 Q HN 0.724 nan 8.270 nan 0.000 0.439 82 L N 2.491 123.774 121.223 0.100 0.000 2.731 82 L HA 0.533 4.898 4.340 0.042 0.000 0.256 82 L C -0.888 176.039 176.870 0.095 0.000 0.947 82 L CA -0.895 54.028 54.840 0.137 0.000 0.914 82 L CB 1.743 43.864 42.059 0.104 0.000 1.470 82 L HN 0.602 nan 8.230 nan 0.000 0.421 83 R N -0.174 120.391 120.500 0.107 0.000 2.960 83 R HA 0.567 4.932 4.340 0.042 0.000 0.249 83 R C 0.369 176.726 176.300 0.095 0.000 1.192 83 R CA -0.684 55.464 56.100 0.080 0.000 1.035 83 R CB 0.984 31.318 30.300 0.056 0.000 1.234 83 R HN 0.648 nan 8.270 nan 0.000 0.493 84 T N 0.916 115.518 114.554 0.080 0.000 2.833 84 T HA -0.094 4.281 4.350 0.042 0.000 0.269 84 T C 1.063 175.819 174.700 0.094 0.000 1.054 84 T CA 1.400 63.552 62.100 0.087 0.000 1.135 84 T CB -0.006 68.907 68.868 0.074 0.000 0.869 84 T HN 0.451 nan 8.240 nan 0.000 0.466 85 E N 1.119 121.370 120.200 0.084 0.000 2.472 85 E HA -0.039 4.336 4.350 0.042 0.000 0.200 85 E C 1.376 178.046 176.600 0.117 0.000 1.046 85 E CA 0.498 56.948 56.400 0.083 0.000 0.871 85 E CB -0.098 29.637 29.700 0.058 0.000 0.806 85 E HN 0.435 nan 8.360 nan 0.000 0.533 86 D N -0.363 120.135 120.400 0.164 0.000 2.339 86 D HA 0.001 4.666 4.640 0.042 0.000 0.217 86 D C -0.204 176.269 176.300 0.288 0.000 1.050 86 D CA 0.116 54.283 54.000 0.278 0.000 0.856 86 D CB 0.468 41.484 40.800 0.361 0.000 0.922 86 D HN -0.020 nan 8.370 nan 0.000 0.518 87 V N 1.658 121.684 119.914 0.185 0.000 2.409 87 V HA 0.383 4.528 4.120 0.042 0.000 0.270 87 V C 0.504 176.681 176.094 0.138 0.000 1.019 87 V CA 0.122 62.518 62.300 0.160 0.000 1.066 87 V CB -0.011 31.883 31.823 0.118 0.000 1.021 87 V HN 0.188 nan 8.190 nan 0.000 0.476 88 A N 4.718 127.640 122.820 0.170 0.000 2.601 88 A HA 0.728 5.073 4.320 0.042 0.000 0.291 88 A C -1.076 176.560 177.584 0.088 0.000 1.075 88 A CA -0.595 51.468 52.037 0.044 0.000 0.671 88 A CB 1.408 20.291 19.000 -0.195 0.000 1.277 88 A HN 0.404 nan 8.150 nan 0.000 0.417 89 V N 1.566 121.490 119.914 0.017 0.000 2.455 89 V HA 0.307 4.452 4.120 0.042 0.000 0.273 89 V C -0.942 175.090 176.094 -0.105 0.000 1.045 89 V CA 0.195 62.482 62.300 -0.021 0.000 0.976 89 V CB 0.082 31.864 31.823 -0.069 0.000 0.993 89 V HN 0.644 nan 8.190 nan 0.000 0.475 90 Y N 4.577 124.825 120.300 -0.086 0.000 2.320 90 Y HA 0.549 5.124 4.550 0.041 0.000 0.334 90 Y C -0.287 175.656 175.900 0.071 0.000 1.055 90 Y CA -0.473 57.682 58.100 0.092 0.000 1.143 90 Y CB 1.172 39.694 38.460 0.104 0.000 1.193 90 Y HN 0.526 nan 8.280 nan 0.000 0.477 91 Y N 2.075 122.687 120.300 0.521 0.000 2.364 91 Y HA 0.474 5.049 4.550 0.041 0.000 0.340 91 Y C 0.033 176.072 175.900 0.231 0.000 0.975 91 Y CA -1.363 56.984 58.100 0.412 0.000 1.089 91 Y CB 1.206 39.968 38.460 0.502 0.000 1.192 91 Y HN 0.702 nan 8.280 nan 0.000 0.454 92 c N 1.139 119.739 118.600 0.001 0.000 2.370 92 c HA 1.007 5.602 4.570 0.042 0.000 0.354 92 c C 0.115 173.990 174.090 -0.359 0.000 1.218 92 c CA -0.688 55.295 56.329 -0.577 0.000 2.154 92 c CB 0.060 41.930 42.510 -1.067 0.000 2.391 92 c HN 0.995 nan 8.230 nan 0.000 0.540 93 A N 2.734 125.227 122.820 -0.545 0.000 2.539 93 A HA 0.844 5.189 4.320 0.042 0.000 0.296 93 A C -0.655 176.611 177.584 -0.529 0.000 1.073 93 A CA -0.764 50.882 52.037 -0.652 0.000 0.700 93 A CB 1.159 19.409 19.000 -1.250 0.000 1.296 93 A HN 1.054 nan 8.150 nan 0.000 0.405 94 R N 1.132 121.377 120.500 -0.425 0.000 2.265 94 R HA 0.394 4.759 4.340 0.042 0.000 0.319 94 R C -1.034 175.106 176.300 -0.266 0.000 1.006 94 R CA -0.299 55.590 56.100 -0.351 0.000 0.880 94 R CB 0.723 30.722 30.300 -0.502 0.000 1.077 94 R HN 0.810 nan 8.270 nan 0.000 0.454 95 D N 1.833 122.147 120.400 -0.143 0.000 2.302 95 D HA 0.142 4.807 4.640 0.042 0.000 0.248 95 D C -0.721 175.615 176.300 0.061 0.000 1.094 95 D CA -0.085 53.936 54.000 0.035 0.000 0.897 95 D CB 0.824 41.680 40.800 0.093 0.000 1.200 95 D HN 0.340 nan 8.370 nan 0.000 0.429 96 R N 2.615 123.151 120.500 0.059 0.000 2.686 96 R HA 0.323 4.688 4.340 0.042 0.000 0.286 96 R C -1.757 174.470 176.300 -0.121 0.000 0.969 96 R CA -0.904 55.153 56.100 -0.072 0.000 0.898 96 R CB 1.149 31.293 30.300 -0.260 0.000 1.183 96 R HN 0.545 nan 8.270 nan 0.000 0.456 97 Y N 3.424 123.549 120.300 -0.291 0.000 2.335 97 Y HA 0.357 4.888 4.550 -0.030 0.000 0.338 97 Y C -1.620 174.085 175.900 -0.325 0.000 0.977 97 Y CA -1.004 56.967 58.100 -0.216 0.000 1.114 97 Y CB 0.930 39.336 38.460 -0.090 0.000 1.182 97 Y HN 0.482 nan 8.280 nan 0.000 0.463 98 Y N 4.693 124.709 120.300 -0.474 0.000 2.595 98 Y HA 0.219 4.798 4.550 0.047 0.000 0.336 98 Y C 1.005 176.442 175.900 -0.772 0.000 0.996 98 Y CA -0.675 57.149 58.100 -0.459 0.000 1.260 98 Y CB 0.876 39.208 38.460 -0.213 0.000 1.108 98 Y HN 0.678 nan 8.280 nan 0.000 0.509 99 E N 3.021 122.818 120.200 -0.673 0.000 2.431 99 E HA -0.051 4.324 4.350 0.042 0.000 0.208 99 E C -0.609 175.872 176.600 -0.199 0.000 1.299 99 E CA -0.047 56.035 56.400 -0.530 0.000 1.080 99 E CB -0.212 29.373 29.700 -0.191 0.000 1.114 99 E HN 0.334 nan 8.360 nan 0.000 0.489 100 F N 1.680 121.650 119.950 0.034 0.000 2.509 100 F HA 0.045 4.595 4.527 0.038 0.000 0.350 100 F C 1.162 177.008 175.800 0.077 0.000 1.220 100 F CA -1.114 56.843 58.000 -0.070 0.000 1.151 100 F CB 0.097 38.907 39.000 -0.317 0.000 1.379 100 F HN 0.163 nan 8.300 nan 0.000 0.610 101 D N 0.464 120.968 120.400 0.173 0.000 2.323 101 D HA -0.015 4.650 4.640 0.042 0.000 0.209 101 D C 0.180 176.546 176.300 0.110 0.000 0.973 101 D CA 0.742 54.826 54.000 0.140 0.000 0.874 101 D CB 0.236 41.065 40.800 0.049 0.000 0.930 101 D HN 0.146 nan 8.370 nan 0.000 0.521 102 V N 0.503 120.430 119.914 0.022 0.000 2.623 102 V HA 0.384 4.529 4.120 0.042 0.000 0.304 102 V C -1.270 174.868 176.094 0.073 0.000 1.054 102 V CA -1.007 61.316 62.300 0.039 0.000 0.882 102 V CB 1.651 33.356 31.823 -0.196 0.000 1.002 102 V HN 0.027 nan 8.190 nan 0.000 0.424 103 W N 1.866 123.171 121.300 0.007 0.000 2.736 103 W HA 0.794 5.480 4.660 0.043 0.000 0.355 103 W C 0.681 177.258 176.519 0.097 0.000 1.102 103 W CA -0.534 56.847 57.345 0.060 0.000 1.164 103 W CB 1.517 31.017 29.460 0.067 0.000 1.422 103 W HN 0.743 nan 8.180 nan 0.000 0.572 104 G N -0.045 108.996 108.800 0.401 0.000 2.502 104 G HA2 0.212 4.197 3.960 0.042 0.000 0.305 104 G HA3 0.212 4.197 3.960 0.042 0.000 0.305 104 G C 0.070 175.216 174.900 0.409 0.000 1.190 104 G CA -0.481 44.809 45.100 0.316 0.000 0.933 104 G HN 0.586 nan 8.290 nan 0.000 0.503 105 Q N -0.613 119.345 119.800 0.263 0.000 2.488 105 Q HA 0.221 4.586 4.340 0.042 0.000 0.211 105 Q C 1.191 177.294 176.000 0.172 0.000 0.967 105 Q CA 0.729 56.673 55.803 0.236 0.000 0.926 105 Q CB 0.039 28.858 28.738 0.134 0.000 0.992 105 Q HN 1.019 nan 8.270 nan 0.000 0.506 106 G N 0.224 109.049 108.800 0.041 0.000 2.675 106 G HA2 -0.176 3.809 3.960 0.042 0.000 0.686 106 G HA3 -0.176 3.809 3.960 0.042 0.000 0.686 106 G C -0.782 174.045 174.900 -0.122 0.000 1.215 106 G CA -0.311 44.578 45.100 -0.352 0.000 0.777 106 G HN 0.051 nan 8.290 nan 0.000 0.638 107 T N 1.342 115.848 114.554 -0.079 0.000 2.881 107 T HA 0.653 5.028 4.350 0.042 0.000 0.290 107 T C 0.128 174.846 174.700 0.029 0.000 1.000 107 T CA -0.233 61.865 62.100 -0.004 0.000 0.978 107 T CB 1.208 70.099 68.868 0.038 0.000 0.997 107 T HN 0.864 nan 8.240 nan 0.000 0.443 108 M N 5.110 124.709 119.600 -0.001 0.000 2.188 108 M HA 0.603 5.108 4.480 0.042 0.000 0.357 108 M C -1.331 174.974 176.300 0.010 0.000 1.204 108 M CA -0.464 54.850 55.300 0.023 0.000 1.095 108 M CB 0.733 33.319 32.600 -0.024 0.000 1.604 108 M HN 0.400 nan 8.290 nan 0.000 0.464 109 V N 5.810 125.772 119.914 0.079 0.000 2.409 109 V HA 0.469 4.614 4.120 0.042 0.000 0.291 109 V C -0.631 175.486 176.094 0.037 0.000 1.020 109 V CA -0.821 61.483 62.300 0.007 0.000 0.848 109 V CB 1.642 33.418 31.823 -0.078 0.000 0.990 109 V HN 0.624 nan 8.190 nan 0.000 0.430 110 V N 5.485 125.388 119.914 -0.018 0.000 2.417 110 V HA 0.448 4.593 4.120 0.042 0.000 0.291 110 V C -0.142 175.969 176.094 0.028 0.000 1.024 110 V CA -0.613 61.685 62.300 -0.004 0.000 0.861 110 V CB 1.996 33.761 31.823 -0.097 0.000 0.985 110 V HN 0.612 nan 8.190 nan 0.000 0.436 111 V N 4.466 124.423 119.914 0.072 0.000 2.350 111 V HA 0.721 4.866 4.120 0.042 0.000 0.276 111 V C 0.098 176.263 176.094 0.119 0.000 1.028 111 V CA 0.203 62.554 62.300 0.084 0.000 0.860 111 V CB 1.330 33.206 31.823 0.088 0.000 0.990 111 V HN 0.949 nan 8.190 nan 0.000 0.453 112 S N 2.822 118.602 115.700 0.133 0.000 2.567 112 S HA 0.351 4.846 4.470 0.042 0.000 0.270 112 S C 0.507 175.188 174.600 0.135 0.000 1.152 112 S CA 0.123 58.424 58.200 0.168 0.000 0.835 112 S CB 2.093 65.478 63.200 0.308 0.000 1.115 112 S HN 0.908 nan 8.310 nan 0.000 0.459 113 S N 1.610 117.370 115.700 0.100 0.000 2.634 113 S HA 0.546 5.041 4.470 0.042 0.000 0.221 113 S C 0.667 175.300 174.600 0.055 0.000 0.952 113 S CA 0.138 58.378 58.200 0.067 0.000 0.930 113 S CB -0.156 63.069 63.200 0.041 0.000 0.780 113 S HN 1.072 nan 8.310 nan 0.000 0.498 114 A N 1.330 124.196 122.820 0.076 0.000 2.304 114 A HA 0.712 5.057 4.320 0.042 0.000 0.271 114 A C 0.400 178.038 177.584 0.090 0.000 1.091 114 A CA -0.489 51.545 52.037 -0.005 0.000 0.812 114 A CB 0.511 19.370 19.000 -0.235 0.000 1.056 114 A HN 0.376 nan 8.150 nan 0.000 0.489 115 S N -0.118 115.603 115.700 0.035 0.000 2.616 115 S HA 0.398 4.893 4.470 0.042 0.000 0.277 115 S C 0.460 175.186 174.600 0.210 0.000 1.234 115 S CA -0.301 57.960 58.200 0.101 0.000 1.028 115 S CB 1.009 64.239 63.200 0.049 0.000 0.988 115 S HN 0.754 nan 8.310 nan 0.000 0.522 116 T N 2.618 117.304 114.554 0.221 0.000 2.940 116 T HA 0.194 4.569 4.350 0.042 0.000 0.309 116 T C -0.038 174.800 174.700 0.230 0.000 1.056 116 T CA 0.398 62.662 62.100 0.273 0.000 1.137 116 T CB 0.048 69.029 68.868 0.189 0.000 0.976 116 T HN 0.482 nan 8.240 nan 0.000 0.547 117 K N 1.949 122.520 120.400 0.284 0.000 2.507 117 K HA 0.576 4.921 4.320 0.042 0.000 0.251 117 K C 0.060 176.741 176.600 0.136 0.000 0.943 117 K CA -0.726 55.671 56.287 0.183 0.000 0.794 117 K CB 1.366 33.956 32.500 0.150 0.000 1.188 117 K HN 0.699 nan 8.250 nan 0.000 0.428 118 G N 3.720 112.570 108.800 0.083 0.000 2.503 118 G HA2 0.335 4.320 3.960 0.042 0.000 0.257 118 G HA3 0.335 4.320 3.960 0.042 0.000 0.257 118 G C -2.423 172.455 174.900 -0.037 0.000 1.214 118 G CA -1.071 44.036 45.100 0.012 0.000 0.839 118 G HN 0.464 nan 8.290 nan 0.000 0.559 119 P HA 0.281 nan 4.420 nan 0.000 0.282 119 P C -0.530 176.707 177.300 -0.105 0.000 1.249 119 P CA -0.452 62.611 63.100 -0.062 0.000 0.806 119 P CB 1.566 33.161 31.700 -0.174 0.000 0.984 120 S N 0.850 116.472 115.700 -0.130 0.000 2.457 120 S HA 0.378 4.873 4.470 0.042 0.000 0.289 120 S C -0.013 174.267 174.600 -0.533 0.000 1.163 120 S CA -0.602 57.387 58.200 -0.351 0.000 1.078 120 S CB 0.655 63.642 63.200 -0.355 0.000 0.987 120 S HN 0.189 nan 8.310 nan 0.000 0.482 121 V N 4.716 124.277 119.914 -0.588 0.000 2.370 121 V HA 0.532 4.677 4.120 0.042 0.000 0.283 121 V C -0.979 174.789 176.094 -0.544 0.000 1.023 121 V CA -0.517 61.524 62.300 -0.431 0.000 0.857 121 V CB 0.431 32.115 31.823 -0.231 0.000 0.985 121 V HN 0.715 nan 8.190 nan 0.000 0.443 122 F N 5.883 125.855 119.950 0.037 0.000 2.532 122 F HA 0.645 5.197 4.527 0.042 0.000 0.321 122 F C -2.172 173.666 175.800 0.063 0.000 1.089 122 F CA -2.916 55.111 58.000 0.045 0.000 0.926 122 F CB 2.019 41.046 39.000 0.046 0.000 1.168 122 F HN 0.284 nan 8.300 nan 0.000 0.459 123 P HA 0.281 nan 4.420 nan 0.000 0.275 123 P C -1.049 176.365 177.300 0.190 0.000 1.228 123 P CA -0.163 63.060 63.100 0.205 0.000 0.786 123 P CB 1.249 33.051 31.700 0.170 0.000 0.927 124 L N 2.079 123.414 121.223 0.188 0.000 2.318 124 L HA 0.655 5.020 4.340 0.042 0.000 0.277 124 L C 0.262 177.200 176.870 0.113 0.000 1.008 124 L CA -0.597 54.328 54.840 0.142 0.000 0.846 124 L CB 1.404 43.553 42.059 0.150 0.000 1.220 124 L HN 0.386 nan 8.230 nan 0.000 0.423 125 A N 4.836 127.706 122.820 0.083 0.000 2.374 125 A HA 0.989 5.334 4.320 0.042 0.000 0.317 125 A C -2.360 175.249 177.584 0.041 0.000 1.094 125 A CA -1.020 51.056 52.037 0.065 0.000 0.765 125 A CB 1.094 20.137 19.000 0.071 0.000 1.268 125 A HN 0.511 nan 8.150 nan 0.000 0.438 126 P HA 0.703 nan 4.420 nan 0.000 0.297 126 P C -0.555 176.757 177.300 0.019 0.000 1.307 126 P CA -0.396 62.715 63.100 0.018 0.000 0.773 126 P CB 0.702 32.406 31.700 0.007 0.000 1.265 138 A N 2.028 124.818 122.820 -0.050 0.000 2.354 138 A HA 1.044 5.389 4.320 0.042 0.000 0.321 138 A C -0.455 177.072 177.584 -0.095 0.000 1.125 138 A CA -0.707 51.295 52.037 -0.058 0.000 0.799 138 A CB 1.485 20.453 19.000 -0.054 0.000 1.293 138 A HN 1.384 nan 8.150 nan 0.000 0.452 139 A N 0.576 123.347 122.820 -0.081 0.000 2.386 139 A HA 0.823 5.168 4.320 0.042 0.000 0.311 139 A C -0.764 176.764 177.584 -0.093 0.000 1.068 139 A CA -0.410 51.569 52.037 -0.097 0.000 0.743 139 A CB 0.835 19.812 19.000 -0.039 0.000 1.258 139 A HN 2.067 nan 8.150 nan 0.000 0.429 140 L N -0.731 120.406 121.223 -0.144 0.000 2.502 140 L HA 1.097 5.462 4.340 0.042 0.000 0.253 140 L C 0.031 176.873 176.870 -0.047 0.000 1.070 140 L CA 0.023 54.818 54.840 -0.076 0.000 0.871 140 L CB 1.356 43.360 42.059 -0.092 0.000 1.487 140 L HN 1.544 nan 8.230 nan 0.000 0.408 141 G N -1.506 107.390 108.800 0.160 0.000 2.348 141 G HA2 0.525 4.510 3.960 0.042 0.000 0.296 141 G HA3 0.525 4.510 3.960 0.042 0.000 0.296 141 G C -2.015 173.177 174.900 0.486 0.000 1.258 141 G CA -0.181 45.164 45.100 0.409 0.000 0.868 141 G HN 0.822 nan 8.290 nan 0.000 0.488 142 c N -0.543 118.327 118.600 0.449 0.000 2.626 142 c HA 0.740 5.335 4.570 0.042 0.000 0.310 142 c C -0.551 173.672 174.090 0.221 0.000 1.191 142 c CA -0.526 55.953 56.329 0.249 0.000 1.517 142 c CB 0.881 43.435 42.510 0.073 0.000 2.102 142 c HN 0.792 nan 8.230 nan 0.000 0.479 143 L N 4.326 125.669 121.223 0.201 0.000 2.276 143 L HA 0.643 5.008 4.340 0.042 0.000 0.286 143 L C -0.592 176.370 176.870 0.155 0.000 1.024 143 L CA 0.190 55.155 54.840 0.209 0.000 0.826 143 L CB 1.001 43.218 42.059 0.263 0.000 1.211 143 L HN 0.516 nan 8.230 nan 0.000 0.422 144 V N 5.696 125.696 119.914 0.144 0.000 2.304 144 V HA 0.410 4.555 4.120 0.042 0.000 0.269 144 V C 0.147 176.377 176.094 0.226 0.000 1.036 144 V CA -0.548 61.815 62.300 0.105 0.000 0.840 144 V CB 0.542 32.396 31.823 0.052 0.000 1.036 144 V HN 0.727 nan 8.190 nan 0.000 0.466 145 K N 3.205 123.712 120.400 0.178 0.000 2.270 145 K HA 0.436 4.781 4.320 0.042 0.000 0.255 145 K C -0.738 175.970 176.600 0.180 0.000 0.936 145 K CA -0.546 55.865 56.287 0.206 0.000 0.809 145 K CB 1.076 33.726 32.500 0.250 0.000 1.131 145 K HN 0.655 nan 8.250 nan 0.000 0.427 146 D N 2.535 123.011 120.400 0.125 0.000 2.778 146 D HA -0.205 4.460 4.640 0.042 0.000 0.246 146 D C -1.191 175.172 176.300 0.105 0.000 1.107 146 D CA 1.130 55.170 54.000 0.067 0.000 0.732 146 D CB -1.385 39.459 40.800 0.072 0.000 1.055 146 D HN 0.504 nan 8.370 nan 0.000 0.429 147 Y N -1.472 118.854 120.300 0.045 0.000 2.598 147 Y HA 0.813 5.388 4.550 0.042 0.000 0.340 147 Y C -1.032 174.997 175.900 0.215 0.000 1.038 147 Y CA -1.699 56.375 58.100 -0.043 0.000 1.100 147 Y CB 1.571 39.817 38.460 -0.358 0.000 1.281 147 Y HN -0.041 nan 8.280 nan 0.000 0.488 148 F N 3.381 123.434 119.950 0.171 0.000 2.635 148 F HA 0.660 5.212 4.527 0.042 0.000 0.314 148 F C -2.898 173.139 175.800 0.396 0.000 1.119 148 F CA -2.192 55.971 58.000 0.272 0.000 1.000 148 F CB 2.317 41.419 39.000 0.170 0.000 1.278 148 F HN 0.429 nan 8.300 nan 0.000 0.446 149 P HA 0.325 nan 4.420 nan 0.000 0.346 149 P C -1.007 176.247 177.300 -0.076 0.000 1.325 149 P CA -0.076 62.624 63.100 -0.666 0.000 0.803 149 P CB 0.965 32.059 31.700 -1.010 0.000 1.856 150 E N -0.351 119.652 120.200 -0.329 0.000 2.280 150 E HA 0.385 4.760 4.350 0.042 0.000 0.264 150 E C -1.977 174.553 176.600 -0.116 0.000 1.064 150 E CA -1.662 54.648 56.400 -0.150 0.000 0.900 150 E CB 0.205 29.697 29.700 -0.348 0.000 1.123 150 E HN 0.386 nan 8.360 nan 0.000 0.418 151 P HA 0.297 nan 4.420 nan 0.000 0.289 151 P C -1.130 176.159 177.300 -0.019 0.000 1.300 151 P CA -0.583 62.503 63.100 -0.023 0.000 0.828 151 P CB 0.975 32.652 31.700 -0.038 0.000 1.235 152 V N 0.350 120.225 119.914 -0.065 0.000 2.483 152 V HA 0.384 4.529 4.120 0.042 0.000 0.297 152 V C 0.010 176.048 176.094 -0.092 0.000 1.027 152 V CA -0.350 61.847 62.300 -0.172 0.000 0.855 152 V CB 1.652 33.171 31.823 -0.506 0.000 0.995 152 V HN 0.785 nan 8.190 nan 0.000 0.424 153 T N 3.162 117.666 114.554 -0.084 0.000 2.837 153 T HA 0.846 5.221 4.350 0.042 0.000 0.285 153 T C -0.428 174.229 174.700 -0.072 0.000 0.984 153 T CA -0.564 61.503 62.100 -0.056 0.000 1.049 153 T CB 1.801 70.641 68.868 -0.046 0.000 0.947 153 T HN 0.319 nan 8.240 nan 0.000 0.472 163 S N -0.542 115.174 115.700 0.027 0.000 3.476 163 S HA -0.155 4.340 4.470 0.042 0.000 0.309 163 S C 1.253 175.862 174.600 0.016 0.000 1.222 163 S CA 1.985 60.187 58.200 0.004 0.000 0.922 163 S CB -1.261 61.936 63.200 -0.005 0.000 1.023 163 S HN 1.156 nan 8.310 nan 0.000 0.591 164 G N -0.696 108.131 108.800 0.046 0.000 2.218 164 G HA2 -0.026 3.959 3.960 0.042 0.000 0.216 164 G HA3 -0.026 3.959 3.960 0.042 0.000 0.216 164 G C 0.772 175.704 174.900 0.054 0.000 0.994 164 G CA 0.805 45.932 45.100 0.046 0.000 0.637 164 G HN 1.582 nan 8.290 nan 0.000 0.505 165 A N -0.797 122.059 122.820 0.061 0.000 2.119 165 A HA 0.582 4.927 4.320 0.042 0.000 0.217 165 A C 1.055 178.681 177.584 0.071 0.000 1.153 165 A CA 1.659 53.728 52.037 0.053 0.000 0.692 165 A CB 0.051 19.077 19.000 0.043 0.000 0.799 165 A HN 1.253 nan 8.150 nan 0.000 0.458 166 L N 0.482 121.774 121.223 0.116 0.000 2.345 166 L HA 0.472 4.837 4.340 0.042 0.000 0.274 166 L C 0.804 177.730 176.870 0.094 0.000 0.999 166 L CA 0.689 55.598 54.840 0.115 0.000 0.849 166 L CB 1.583 43.754 42.059 0.187 0.000 1.220 166 L HN 0.277 nan 8.230 nan 0.000 0.422 167 T N -1.525 113.045 114.554 0.027 0.000 3.075 167 T HA 0.151 4.526 4.350 0.042 0.000 0.251 167 T C 0.630 175.287 174.700 -0.071 0.000 0.979 167 T CA 0.526 62.625 62.100 -0.002 0.000 1.033 167 T CB -0.199 68.672 68.868 0.005 0.000 1.104 167 T HN 0.548 nan 8.240 nan 0.000 0.473 168 S N 1.446 117.104 115.700 -0.071 0.000 2.510 168 S HA 0.579 5.074 4.470 0.042 0.000 0.279 168 S C 0.833 175.337 174.600 -0.159 0.000 1.284 168 S CA 0.028 58.167 58.200 -0.103 0.000 1.059 168 S CB -0.085 63.077 63.200 -0.064 0.000 0.901 168 S HN 1.642 nan 8.310 nan 0.000 0.491 172 H N 1.933 120.906 119.070 -0.162 0.000 2.991 172 H HA 0.445 5.026 4.556 0.042 0.000 0.304 172 H C -0.600 174.528 175.328 -0.333 0.000 1.040 172 H CA -0.387 55.474 56.048 -0.312 0.000 1.410 172 H CB 2.083 31.561 29.762 -0.472 0.000 1.529 172 H HN 0.590 nan 8.280 nan 0.000 0.509 173 T N 4.732 119.218 114.554 -0.114 0.000 2.744 173 T HA 0.266 4.641 4.350 0.042 0.000 0.291 173 T C 0.423 175.065 174.700 -0.097 0.000 0.957 173 T CA -0.407 61.687 62.100 -0.010 0.000 1.002 173 T CB 0.085 69.000 68.868 0.078 0.000 0.919 173 T HN 0.163 nan 8.240 nan 0.000 0.468 174 F N 3.672 123.708 119.950 0.143 0.000 2.389 174 F HA 0.379 4.931 4.527 0.042 0.000 0.337 174 F C -1.622 174.249 175.800 0.118 0.000 1.112 174 F CA -2.443 55.628 58.000 0.119 0.000 1.192 174 F CB 0.003 39.068 39.000 0.109 0.000 1.185 174 F HN 0.345 nan 8.300 nan 0.000 0.552 175 P HA 0.093 nan 4.420 nan 0.000 0.266 175 P C -0.804 176.643 177.300 0.245 0.000 1.195 175 P CA -0.189 63.043 63.100 0.220 0.000 0.768 175 P CB 0.386 32.195 31.700 0.182 0.000 0.838 176 A N 2.684 125.649 122.820 0.240 0.000 2.425 176 A HA 0.416 4.761 4.320 0.042 0.000 0.242 176 A C 0.146 177.879 177.584 0.250 0.000 1.077 176 A CA -0.221 51.986 52.037 0.283 0.000 0.781 176 A CB -0.127 19.079 19.000 0.343 0.000 1.020 176 A HN 0.461 nan 8.150 nan 0.000 0.494 177 V N 0.429 120.464 119.914 0.202 0.000 2.513 177 V HA 0.636 4.781 4.120 0.042 0.000 0.299 177 V C -0.245 175.868 176.094 0.031 0.000 1.035 177 V CA -1.004 61.367 62.300 0.118 0.000 0.889 177 V CB 1.223 33.078 31.823 0.055 0.000 0.988 177 V HN 0.826 nan 8.190 nan 0.000 0.440 178 L N 4.575 125.754 121.223 -0.074 0.000 2.342 178 L HA 0.403 4.768 4.340 0.042 0.000 0.285 178 L C 0.509 177.257 176.870 -0.203 0.000 1.095 178 L CA 0.635 55.267 54.840 -0.347 0.000 0.843 178 L CB 0.331 42.178 42.059 -0.353 0.000 1.201 178 L HN 0.867 nan 8.230 nan 0.000 0.445 179 Q N 2.325 122.002 119.800 -0.205 0.000 2.382 179 Q HA 0.302 4.667 4.340 0.042 0.000 0.229 179 Q C 0.613 176.541 176.000 -0.120 0.000 1.006 179 Q CA -0.141 55.589 55.803 -0.122 0.000 0.916 179 Q CB 0.772 29.453 28.738 -0.094 0.000 1.235 179 Q HN 0.850 nan 8.270 nan 0.000 0.512 183 G N 1.559 110.264 108.800 -0.159 0.000 2.194 183 G HA2 -0.176 3.809 3.960 0.042 0.000 0.236 183 G HA3 -0.176 3.809 3.960 0.042 0.000 0.236 183 G C -0.130 174.622 174.900 -0.248 0.000 0.987 183 G CA 0.161 45.136 45.100 -0.208 0.000 0.635 183 G HN 0.713 nan 8.290 nan 0.000 0.520 184 L N 0.206 121.310 121.223 -0.199 0.000 2.360 184 L HA 0.681 5.046 4.340 0.042 0.000 0.271 184 L C 0.643 177.358 176.870 -0.258 0.000 1.057 184 L CA -1.439 53.324 54.840 -0.128 0.000 0.803 184 L CB 0.770 42.789 42.059 -0.066 0.000 1.207 184 L HN 0.090 nan 8.230 nan 0.000 0.445 185 Y N 0.340 120.471 120.300 -0.282 0.000 2.326 185 Y HA 0.450 5.026 4.550 0.042 0.000 0.324 185 Y C 0.568 176.124 175.900 -0.573 0.000 1.291 185 Y CA 0.114 57.912 58.100 -0.504 0.000 1.348 185 Y CB 1.717 39.706 38.460 -0.785 0.000 1.294 185 Y HN 0.482 nan 8.280 nan 0.000 0.525 186 S N 1.876 117.539 115.700 -0.061 0.000 2.548 186 S HA 0.712 5.207 4.470 0.042 0.000 0.278 186 S C -1.976 172.776 174.600 0.253 0.000 1.150 186 S CA -0.703 57.585 58.200 0.147 0.000 0.907 186 S CB 0.434 63.688 63.200 0.090 0.000 1.108 186 S HN 0.614 nan 8.310 nan 0.000 0.459 187 L N 1.116 122.536 121.223 0.329 0.000 2.479 187 L HA 0.968 5.333 4.340 0.042 0.000 0.255 187 L C -0.736 176.285 176.870 0.253 0.000 1.026 187 L CA -0.480 54.530 54.840 0.284 0.000 0.842 187 L CB 1.550 43.804 42.059 0.326 0.000 1.444 187 L HN 0.415 nan 8.230 nan 0.000 0.409 188 S N 0.079 115.952 115.700 0.289 0.000 2.536 188 S HA 0.791 5.286 4.470 0.042 0.000 0.298 188 S C -0.934 173.951 174.600 0.475 0.000 1.083 188 S CA -0.585 57.809 58.200 0.323 0.000 0.995 188 S CB 1.664 65.001 63.200 0.227 0.000 1.058 188 S HN 0.834 nan 8.310 nan 0.000 0.488 189 S N 2.027 117.971 115.700 0.407 0.000 2.519 189 S HA 0.734 5.229 4.470 0.042 0.000 0.309 189 S C -0.574 174.331 174.600 0.509 0.000 1.100 189 S CA -0.607 57.863 58.200 0.450 0.000 1.059 189 S CB 0.298 63.756 63.200 0.430 0.000 1.008 189 S HN 0.688 nan 8.310 nan 0.000 0.478 190 V N 2.545 122.676 119.914 0.362 0.000 3.046 190 V HA 0.992 5.137 4.120 0.042 0.000 0.316 190 V C -0.618 175.388 176.094 -0.147 0.000 1.104 190 V CA -0.735 61.667 62.300 0.170 0.000 1.006 190 V CB 1.576 33.547 31.823 0.246 0.000 1.058 190 V HN 0.677 nan 8.190 nan 0.000 0.440 191 V N 1.750 121.447 119.914 -0.362 0.000 2.888 191 V HA 0.769 4.914 4.120 0.042 0.000 0.309 191 V C -0.199 175.691 176.094 -0.339 0.000 1.114 191 V CA 0.457 62.455 62.300 -0.504 0.000 0.940 191 V CB 2.663 33.910 31.823 -0.960 0.000 1.021 191 V HN 1.408 nan 8.190 nan 0.000 0.426 192 T N 3.160 117.567 114.554 -0.245 0.000 2.801 192 T HA 0.751 5.126 4.350 0.042 0.000 0.306 192 T C -0.855 173.729 174.700 -0.194 0.000 1.020 192 T CA -0.589 61.410 62.100 -0.170 0.000 0.948 192 T CB 0.944 69.775 68.868 -0.062 0.000 0.962 192 T HN 0.606 nan 8.240 nan 0.000 0.465 193 V N 5.588 125.363 119.914 -0.231 0.000 2.482 193 V HA 0.430 4.575 4.120 0.042 0.000 0.295 193 V C -2.418 173.607 176.094 -0.115 0.000 1.026 193 V CA -2.028 60.160 62.300 -0.188 0.000 0.856 193 V CB 1.687 33.335 31.823 -0.292 0.000 1.001 193 V HN 0.718 nan 8.190 nan 0.000 0.424 194 P HA 0.282 nan 4.420 nan 0.000 0.271 194 P C -0.184 177.117 177.300 0.001 0.000 1.218 194 P CA 0.109 63.193 63.100 -0.026 0.000 0.780 194 P CB 0.714 32.404 31.700 -0.016 0.000 0.901 206 Y N 0.231 120.617 120.300 0.144 0.000 2.332 206 Y HA 0.611 5.186 4.550 0.041 0.000 0.326 206 Y C 0.206 176.322 175.900 0.359 0.000 0.978 206 Y CA -0.729 57.530 58.100 0.264 0.000 1.205 206 Y CB 2.309 40.901 38.460 0.220 0.000 1.131 206 Y HN 0.808 nan 8.280 nan 0.000 0.462 207 T N 3.053 117.846 114.554 0.398 0.000 2.786 207 T HA 0.357 4.732 4.350 0.042 0.000 0.283 207 T C -0.240 174.357 174.700 -0.172 0.000 0.992 207 T CA -0.686 61.485 62.100 0.118 0.000 0.954 207 T CB 0.081 68.970 68.868 0.035 0.000 0.934 207 T HN 0.795 nan 8.240 nan 0.000 0.440 208 c N 3.553 121.744 118.600 -0.681 0.000 2.463 208 c HA 0.658 5.253 4.570 0.042 0.000 0.380 208 c C 0.027 173.781 174.090 -0.559 0.000 1.264 208 c CA -1.038 54.567 56.329 -1.207 0.000 2.161 208 c CB -0.998 40.524 42.510 -1.647 0.000 2.515 208 c HN 0.894 nan 8.230 nan 0.000 0.565 209 N N 1.981 120.397 118.700 -0.473 0.000 2.479 209 N HA 0.555 5.320 4.740 0.042 0.000 0.261 209 N C -1.174 174.198 175.510 -0.229 0.000 0.979 209 N CA -0.509 52.383 53.050 -0.263 0.000 0.930 209 N CB 1.839 40.221 38.487 -0.176 0.000 1.172 209 N HN 0.636 nan 8.380 nan 0.000 0.499 210 V N 1.292 121.091 119.914 -0.192 0.000 2.435 210 V HA 0.358 4.503 4.120 0.042 0.000 0.290 210 V C -0.479 175.543 176.094 -0.120 0.000 1.030 210 V CA -0.463 61.739 62.300 -0.164 0.000 0.881 210 V CB 1.580 33.299 31.823 -0.173 0.000 0.983 210 V HN 0.630 nan 8.190 nan 0.000 0.445 211 D N 2.456 122.793 120.400 -0.106 0.000 2.481 211 D HA 0.269 4.934 4.640 0.042 0.000 0.246 211 D C -0.881 175.384 176.300 -0.058 0.000 1.109 211 D CA -0.248 53.707 54.000 -0.076 0.000 0.845 211 D CB 0.881 41.636 40.800 -0.075 0.000 1.160 211 D HN 0.669 nan 8.370 nan 0.000 0.534 212 H N 4.136 123.117 119.070 -0.148 0.000 2.786 212 H HA 0.220 4.801 4.556 0.042 0.000 0.284 212 H C 0.380 175.655 175.328 -0.087 0.000 1.104 212 H CA -0.304 55.653 56.048 -0.152 0.000 1.339 212 H CB 0.985 30.638 29.762 -0.181 0.000 1.427 212 H HN 0.330 nan 8.280 nan 0.000 0.497 213 K N 3.383 123.576 120.400 -0.344 0.000 2.103 213 K HA -0.005 4.340 4.320 0.042 0.000 0.204 213 K C -1.033 175.401 176.600 -0.277 0.000 1.052 213 K CA 0.785 56.925 56.287 -0.244 0.000 0.945 213 K CB -0.391 32.007 32.500 -0.171 0.000 0.722 213 K HN 0.438 nan 8.250 nan 0.000 0.443 214 P HA -0.172 nan 4.420 nan 0.000 0.218 214 P C 0.783 178.022 177.300 -0.102 0.000 1.146 214 P CA 1.486 64.421 63.100 -0.276 0.000 0.813 214 P CB 0.080 31.581 31.700 -0.332 0.000 0.778 215 S N -3.328 112.345 115.700 -0.046 0.000 2.593 215 S HA 0.158 4.653 4.470 0.042 0.000 0.236 215 S C 0.451 175.086 174.600 0.058 0.000 0.991 215 S CA -0.484 57.784 58.200 0.113 0.000 0.963 215 S CB -1.296 62.079 63.200 0.292 0.000 0.865 215 S HN 0.087 nan 8.310 nan 0.000 0.488 216 N N 1.296 119.992 118.700 -0.007 0.000 2.707 216 N HA -0.126 4.639 4.740 0.042 0.000 0.253 216 N C -1.172 174.342 175.510 0.007 0.000 0.998 216 N CA 0.822 53.864 53.050 -0.014 0.000 0.751 216 N CB -1.050 37.429 38.487 -0.014 0.000 0.920 216 N HN 0.426 nan 8.380 nan 0.000 0.539 217 T N 1.123 115.695 114.554 0.030 0.000 2.758 217 T HA 0.337 4.712 4.350 0.042 0.000 0.285 217 T C 0.066 174.763 174.700 -0.005 0.000 0.981 217 T CA -0.337 61.779 62.100 0.027 0.000 0.965 217 T CB 1.589 70.495 68.868 0.063 0.000 0.927 217 T HN 0.048 nan 8.240 nan 0.000 0.448 218 K N 2.919 123.303 120.400 -0.027 0.000 2.572 218 K HA 0.554 4.899 4.320 0.042 0.000 0.244 218 K C -1.207 175.358 176.600 -0.058 0.000 0.965 218 K CA -0.574 55.685 56.287 -0.047 0.000 0.943 218 K CB 1.741 34.214 32.500 -0.044 0.000 1.154 218 K HN 0.315 nan 8.250 nan 0.000 0.447 219 V N 2.914 122.780 119.914 -0.080 0.000 2.459 219 V HA 0.280 4.425 4.120 0.042 0.000 0.295 219 V C -0.374 175.653 176.094 -0.112 0.000 1.029 219 V CA -0.857 61.388 62.300 -0.092 0.000 0.874 219 V CB 1.725 33.481 31.823 -0.111 0.000 0.985 219 V HN 0.644 nan 8.190 nan 0.000 0.438 220 D N 3.526 123.867 120.400 -0.097 0.000 2.185 220 D HA 0.573 5.238 4.640 0.042 0.000 0.247 220 D C -0.463 175.779 176.300 -0.097 0.000 1.027 220 D CA -0.577 53.357 54.000 -0.109 0.000 0.861 220 D CB 2.479 43.230 40.800 -0.081 0.000 1.202 220 D HN 0.353 nan 8.370 nan 0.000 0.453 221 K N 0.704 121.034 120.400 -0.117 0.000 2.613 221 K HA 0.294 4.639 4.320 0.042 0.000 0.248 221 K C -1.215 175.368 176.600 -0.028 0.000 0.959 221 K CA -0.454 55.792 56.287 -0.068 0.000 0.855 221 K CB 1.243 33.698 32.500 -0.075 0.000 1.143 221 K HN 0.138 nan 8.250 nan 0.000 0.437 222 T N 3.113 117.682 114.554 0.025 0.000 2.832 222 T HA 0.339 4.714 4.350 0.042 0.000 0.296 222 T C 0.070 174.846 174.700 0.127 0.000 0.968 222 T CA -0.571 61.580 62.100 0.084 0.000 1.107 222 T CB 0.794 69.701 68.868 0.065 0.000 0.916 222 T HN 0.254 nan 8.240 nan 0.000 0.517 226 E N 0.000 120.285 120.200 0.141 0.000 2.725 226 E HA 0.000 4.375 4.350 0.042 0.000 0.291 226 E CA 0.000 56.470 56.400 0.117 0.000 0.976 226 E CB 0.000 29.755 29.700 0.092 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440