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 1ud1_1_C DATA FIRST_RESID 10 DATA SEQUENCE NEcQIQKLNA LKPDNRIESE GGLIETWNPN NKPFQcAGVA LSRCTLNRNA DATA SEQUENCE LRRPSYTNGP QEIYIQQGKG IFGMIYPXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE RHQKIYNFRE GDLIAVPTGV AWWMYNNEDT PVVAVSIIDT NSLENQLDQM DATA SEQUENCE PRRFYLAGNQ EQEFLKYQQX XXXXXXXXXX XXXXXXXXGG SILSGFTLEF DATA SEQUENCE LEHAFSVDKQ IAKNLQGEXX XXXKGAIVTV KGGLSVIKPX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXICT MRLRHNIGQT DATA SEQUENCE SSPDIYNPQA GSVTTATSLD FPALSWLRLS AEFGSLRKNA MFVPHYNLNA DATA SEQUENCE NSIIYALNGR ALIQVVNCNG ERVFDGELQE GRVLIVPQNF VVAARSQSDN DATA SEQUENCE FEYVSFKTND TPMIGTLAGA NSLLNALPEE VIQHTFNLKS QQARQIKNNN DATA SEQUENCE PFKFLVPPQE S 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.527 175.510 0.028 0.000 1.280 10 N CA 0.000 53.065 53.050 0.026 0.000 0.885 10 N CB 0.000 38.505 38.487 0.031 0.000 1.341 11 E N 0.214 120.426 120.200 0.020 0.000 2.070 11 E HA -0.120 4.230 4.350 0.000 0.000 0.197 11 E C 1.008 177.615 176.600 0.012 0.000 1.004 11 E CA 1.684 58.093 56.400 0.014 0.000 0.805 11 E CB 0.062 29.764 29.700 0.003 0.000 0.744 11 E HN 0.582 nan 8.360 nan 0.000 0.451 12 c N 0.784 119.389 118.600 0.009 0.000 2.576 12 c HA 0.057 4.627 4.570 0.000 0.000 0.267 12 c C 1.092 175.250 174.090 0.113 0.000 1.364 12 c CA -0.405 55.930 56.329 0.009 0.000 1.723 12 c CB -1.165 41.326 42.510 -0.032 0.000 1.778 12 c HN 0.354 nan 8.230 nan 0.000 0.572 13 Q N 1.486 121.345 119.800 0.098 0.000 2.837 13 Q HA 0.358 4.698 4.340 0.000 0.000 0.235 13 Q C -0.798 175.270 176.000 0.113 0.000 1.348 13 Q CA 0.053 55.926 55.803 0.117 0.000 0.990 13 Q CB -0.133 28.648 28.738 0.071 0.000 1.570 13 Q HN 0.596 nan 8.270 nan 0.000 0.575 14 I N 2.384 123.058 120.570 0.173 0.000 2.353 14 I HA 0.057 4.227 4.170 0.000 0.000 0.293 14 I C 0.963 177.154 176.117 0.124 0.000 0.992 14 I CA -0.403 60.985 61.300 0.147 0.000 1.268 14 I CB 1.698 39.803 38.000 0.176 0.000 1.387 14 I HN 0.430 nan 8.210 nan 0.000 0.478 15 Q N 3.902 123.753 119.800 0.085 0.000 2.297 15 Q HA 0.211 4.552 4.340 0.000 0.000 0.203 15 Q C 0.239 176.280 176.000 0.068 0.000 0.931 15 Q CA 0.850 56.687 55.803 0.058 0.000 0.885 15 Q CB 0.496 29.258 28.738 0.040 0.000 0.991 15 Q HN 0.436 nan 8.270 nan 0.000 0.498 16 K N 0.654 121.109 120.400 0.091 0.000 2.656 16 K HA 0.338 4.659 4.320 0.000 0.000 0.253 16 K C -1.294 175.396 176.600 0.149 0.000 1.002 16 K CA -0.176 56.177 56.287 0.111 0.000 0.880 16 K CB 1.197 33.743 32.500 0.076 0.000 1.232 16 K HN 0.026 nan 8.250 nan 0.000 0.456 17 L N 2.956 124.307 121.223 0.213 0.000 2.371 17 L HA 0.307 4.647 4.340 0.000 0.000 0.272 17 L C -0.040 177.043 176.870 0.354 0.000 1.124 17 L CA -0.423 54.543 54.840 0.210 0.000 0.816 17 L CB 0.631 42.777 42.059 0.145 0.000 1.129 17 L HN 0.528 nan 8.230 nan 0.000 0.448 18 N N 0.745 119.587 118.700 0.238 0.000 2.292 18 N HA 0.575 5.315 4.740 0.000 0.000 0.303 18 N C -0.794 174.841 175.510 0.207 0.000 1.140 18 N CA -0.621 52.616 53.050 0.311 0.000 0.788 18 N CB 1.819 40.430 38.487 0.207 0.000 1.361 18 N HN 0.661 nan 8.380 nan 0.000 0.489 19 A N 1.739 124.730 122.820 0.285 0.000 2.395 19 A HA 0.342 4.662 4.320 0.000 0.000 0.286 19 A C -0.234 177.475 177.584 0.208 0.000 1.193 19 A CA -0.230 51.898 52.037 0.153 0.000 0.852 19 A CB -0.616 18.509 19.000 0.208 0.000 1.118 19 A HN 0.604 nan 8.150 nan 0.000 0.524 20 L N 2.810 124.184 121.223 0.253 0.000 2.375 20 L HA 0.380 4.720 4.340 0.000 0.000 0.271 20 L C 0.564 177.756 176.870 0.537 0.000 1.107 20 L CA -0.228 54.847 54.840 0.392 0.000 0.806 20 L CB 0.938 43.312 42.059 0.526 0.000 1.146 20 L HN 0.646 nan 8.230 nan 0.000 0.447 21 K N 2.618 123.195 120.400 0.295 0.000 2.221 21 K HA 0.505 4.825 4.320 0.000 0.000 0.243 21 K C -2.467 173.796 176.600 -0.562 0.000 0.968 21 K CA -1.800 54.495 56.287 0.013 0.000 0.846 21 K CB 1.667 34.163 32.500 -0.007 0.000 1.141 21 K HN 0.322 nan 8.250 nan 0.000 0.434 22 P HA -0.022 nan 4.420 nan 0.000 0.271 22 P C -0.680 176.388 177.300 -0.387 0.000 1.216 22 P CA 0.212 62.668 63.100 -1.072 0.000 0.776 22 P CB 0.569 31.587 31.700 -1.137 0.000 0.881 23 D N 0.692 120.990 120.400 -0.169 0.000 2.501 23 D HA 0.093 4.734 4.640 0.000 0.000 0.224 23 D C -0.470 175.822 176.300 -0.012 0.000 1.202 23 D CA -0.234 53.744 54.000 -0.037 0.000 0.829 23 D CB -0.286 40.553 40.800 0.065 0.000 1.023 23 D HN 0.185 nan 8.370 nan 0.000 0.499 24 N N 0.338 119.004 118.700 -0.055 0.000 2.519 24 N HA 0.273 5.013 4.740 0.000 0.000 0.291 24 N C -1.688 173.768 175.510 -0.090 0.000 1.107 24 N CA -0.375 52.636 53.050 -0.066 0.000 0.904 24 N CB 1.718 40.184 38.487 -0.035 0.000 1.500 24 N HN -0.083 nan 8.380 nan 0.000 0.510 25 R N 3.230 123.680 120.500 -0.083 0.000 2.437 25 R HA 0.594 4.935 4.340 0.000 0.000 0.310 25 R C -0.560 175.701 176.300 -0.066 0.000 0.955 25 R CA -0.597 55.462 56.100 -0.068 0.000 0.851 25 R CB 1.551 31.818 30.300 -0.055 0.000 1.161 25 R HN 0.504 nan 8.270 nan 0.000 0.446 26 I N 3.038 123.572 120.570 -0.059 0.000 2.521 26 I HA 0.173 4.343 4.170 0.000 0.000 0.277 26 I C -0.284 175.807 176.117 -0.043 0.000 1.054 26 I CA -0.447 60.815 61.300 -0.063 0.000 1.117 26 I CB 1.778 39.727 38.000 -0.086 0.000 1.217 26 I HN 0.463 nan 8.210 nan 0.000 0.469 27 E N 4.305 124.483 120.200 -0.038 0.000 2.324 27 E HA 0.282 4.632 4.350 0.000 0.000 0.271 27 E C -0.396 176.186 176.600 -0.031 0.000 1.028 27 E CA -0.021 56.364 56.400 -0.025 0.000 0.890 27 E CB 1.193 30.880 29.700 -0.022 0.000 1.004 27 E HN 0.473 nan 8.360 nan 0.000 0.431 28 S N 1.950 117.637 115.700 -0.021 0.000 2.766 28 S HA 0.078 4.549 4.470 0.000 0.000 0.307 28 S C 1.110 175.701 174.600 -0.014 0.000 1.121 28 S CA -0.925 57.259 58.200 -0.026 0.000 0.980 28 S CB 1.525 64.711 63.200 -0.023 0.000 1.159 28 S HN 0.721 nan 8.310 nan 0.000 0.546 29 E N 0.760 120.952 120.200 -0.014 0.000 2.049 29 E HA -0.165 4.186 4.350 0.000 0.000 0.198 29 E C 1.113 177.716 176.600 0.006 0.000 1.007 29 E CA 1.438 57.834 56.400 -0.005 0.000 0.809 29 E CB -0.384 29.313 29.700 -0.005 0.000 0.749 29 E HN 0.764 nan 8.360 nan 0.000 0.450 30 G N -0.665 108.144 108.800 0.015 0.000 3.993 30 G HA2 0.496 4.456 3.960 0.000 0.000 0.294 30 G HA3 0.496 4.456 3.960 0.000 0.000 0.294 30 G C -0.149 174.768 174.900 0.028 0.000 1.043 30 G CA 0.175 45.287 45.100 0.021 0.000 0.839 30 G HN 0.450 nan 8.290 nan 0.000 0.516 31 G N -0.688 108.128 108.800 0.026 0.000 2.561 31 G HA2 0.591 4.551 3.960 0.000 0.000 0.310 31 G HA3 0.591 4.551 3.960 0.000 0.000 0.310 31 G C -2.298 172.619 174.900 0.029 0.000 1.292 31 G CA -0.688 44.434 45.100 0.038 0.000 0.811 31 G HN 0.688 nan 8.290 nan 0.000 0.482 32 L N -0.735 120.513 121.223 0.041 0.000 2.506 32 L HA 0.823 5.164 4.340 0.000 0.000 0.257 32 L C -1.539 175.357 176.870 0.045 0.000 0.964 32 L CA -0.641 54.218 54.840 0.031 0.000 0.836 32 L CB 2.111 44.191 42.059 0.035 0.000 1.384 32 L HN 0.540 nan 8.230 nan 0.000 0.410 33 I N 3.031 123.614 120.570 0.022 0.000 2.466 33 I HA 0.450 4.621 4.170 0.000 0.000 0.289 33 I C -0.821 175.300 176.117 0.005 0.000 1.026 33 I CA -0.469 60.847 61.300 0.025 0.000 1.078 33 I CB 1.997 39.994 38.000 -0.006 0.000 1.249 33 I HN 0.603 nan 8.210 nan 0.000 0.429 34 E N 4.215 124.444 120.200 0.048 0.000 2.199 34 E HA 0.585 4.935 4.350 0.000 0.000 0.269 34 E C -0.967 175.690 176.600 0.095 0.000 0.899 34 E CA -0.707 55.698 56.400 0.008 0.000 0.772 34 E CB 2.580 32.269 29.700 -0.018 0.000 1.155 34 E HN 0.620 nan 8.360 nan 0.000 0.408 35 T N -1.131 113.453 114.554 0.050 0.000 2.912 35 T HA 0.421 4.771 4.350 0.000 0.000 0.299 35 T C -0.758 174.103 174.700 0.268 0.000 1.052 35 T CA -0.907 61.339 62.100 0.243 0.000 0.996 35 T CB 0.887 69.818 68.868 0.104 0.000 1.070 35 T HN 0.376 nan 8.240 nan 0.000 0.465 36 W N 1.997 123.288 121.300 -0.016 0.000 2.438 36 W HA 0.339 4.999 4.660 0.000 0.000 0.324 36 W C 0.656 176.963 176.519 -0.354 0.000 1.119 36 W CA -0.793 56.478 57.345 -0.124 0.000 1.221 36 W CB 1.257 30.584 29.460 -0.221 0.000 1.253 36 W HN 0.654 nan 8.180 nan 0.000 0.555 37 N N 4.949 123.598 118.700 -0.086 0.000 2.434 37 N HA -0.042 4.698 4.740 0.000 0.000 0.268 37 N C -1.276 173.980 175.510 -0.424 0.000 1.256 37 N CA -0.356 52.445 53.050 -0.415 0.000 0.914 37 N CB 1.117 39.571 38.487 -0.056 0.000 1.088 37 N HN 0.110 nan 8.380 nan 0.000 0.478 38 P HA 0.050 nan 4.420 nan 0.000 0.249 38 P C -0.274 176.951 177.300 -0.127 0.000 1.229 38 P CA 0.639 63.523 63.100 -0.360 0.000 0.788 38 P CB 0.219 31.675 31.700 -0.407 0.000 1.072 39 N N -0.618 118.024 118.700 -0.096 0.000 2.205 39 N HA 0.056 4.797 4.740 0.000 0.000 0.201 39 N C -0.096 175.448 175.510 0.058 0.000 1.128 39 N CA -0.372 52.679 53.050 0.001 0.000 0.867 39 N CB -0.083 38.414 38.487 0.016 0.000 0.996 39 N HN 0.037 nan 8.380 nan 0.000 0.503 40 N N 1.238 120.000 118.700 0.103 0.000 2.520 40 N HA 0.067 4.807 4.740 0.000 0.000 0.273 40 N C 0.820 176.408 175.510 0.130 0.000 1.155 40 N CA 0.051 53.183 53.050 0.137 0.000 0.967 40 N CB 0.950 39.563 38.487 0.210 0.000 1.092 40 N HN -0.019 nan 8.380 nan 0.000 0.457 41 K N 2.208 122.659 120.400 0.086 0.000 2.089 41 K HA -0.173 4.147 4.320 0.000 0.000 0.210 41 K C -0.881 175.734 176.600 0.024 0.000 1.048 41 K CA 1.640 57.960 56.287 0.055 0.000 0.926 41 K CB -0.716 31.812 32.500 0.046 0.000 0.714 41 K HN 0.453 nan 8.250 nan 0.000 0.448 42 P HA -0.167 nan 4.420 nan 0.000 0.216 42 P C 0.911 178.080 177.300 -0.219 0.000 1.150 42 P CA 1.353 64.369 63.100 -0.140 0.000 0.843 42 P CB 0.022 31.612 31.700 -0.184 0.000 0.787 43 F N -0.876 119.057 119.950 -0.028 0.000 2.416 43 F HA -0.021 4.506 4.527 0.000 0.000 0.296 43 F C 2.405 178.171 175.800 -0.057 0.000 1.099 43 F CA 0.976 58.946 58.000 -0.050 0.000 1.427 43 F CB -0.592 38.380 39.000 -0.047 0.000 1.079 43 F HN -0.130 nan 8.300 nan 0.000 0.536 44 Q N -0.932 118.934 119.800 0.110 0.000 2.167 44 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 44 Q C 2.566 178.571 176.000 0.008 0.000 0.970 44 Q CA 1.392 57.225 55.803 0.049 0.000 0.855 44 Q CB -1.045 27.715 28.738 0.038 0.000 0.911 44 Q HN 0.522 nan 8.270 nan 0.000 0.438 45 c N 0.358 118.943 118.600 -0.024 0.000 2.476 45 c HA 0.087 4.657 4.570 0.000 0.000 0.278 45 c C 2.841 176.882 174.090 -0.082 0.000 1.274 45 c CA 1.034 57.324 56.329 -0.066 0.000 1.713 45 c CB -0.935 41.508 42.510 -0.110 0.000 2.039 45 c HN 0.534 nan 8.230 nan 0.000 0.484 46 A N -0.430 122.330 122.820 -0.099 0.000 1.933 46 A HA 0.259 4.579 4.320 0.000 0.000 0.218 46 A C 2.174 179.739 177.584 -0.031 0.000 1.175 46 A CA 2.172 54.154 52.037 -0.093 0.000 0.628 46 A CB -1.326 17.593 19.000 -0.135 0.000 0.814 46 A HN 1.814 nan 8.150 nan 0.000 0.444 47 G N -1.826 106.977 108.800 0.006 0.000 2.136 47 G HA2 -0.102 3.858 3.960 0.000 0.000 0.242 47 G HA3 -0.102 3.858 3.960 0.000 0.000 0.242 47 G C 0.374 175.280 174.900 0.010 0.000 0.989 47 G CA 0.900 46.003 45.100 0.005 0.000 0.682 47 G HN 1.785 nan 8.290 nan 0.000 0.522 48 V N -3.499 116.453 119.914 0.064 0.000 3.229 48 V HA 1.036 5.156 4.120 0.000 0.000 0.310 48 V C 0.206 176.311 176.094 0.018 0.000 1.206 48 V CA -0.680 61.639 62.300 0.032 0.000 1.051 48 V CB 1.971 33.816 31.823 0.037 0.000 1.183 48 V HN 1.910 nan 8.190 nan 0.000 0.466 49 A N 1.279 124.028 122.820 -0.119 0.000 2.414 49 A HA 0.773 5.093 4.320 0.000 0.000 0.286 49 A C -1.094 176.360 177.584 -0.217 0.000 1.073 49 A CA -0.403 51.463 52.037 -0.284 0.000 0.727 49 A CB 1.152 19.918 19.000 -0.392 0.000 1.215 49 A HN 1.119 nan 8.150 nan 0.000 0.430 50 L N 1.973 122.985 121.223 -0.353 0.000 2.375 50 L HA 0.833 5.173 4.340 0.000 0.000 0.268 50 L C 0.360 177.247 176.870 0.028 0.000 1.058 50 L CA -0.073 54.609 54.840 -0.263 0.000 0.803 50 L CB 1.805 43.561 42.059 -0.506 0.000 1.212 50 L HN 0.757 nan 8.230 nan 0.000 0.451 51 S N 2.775 118.487 115.700 0.019 0.000 2.579 51 S HA 0.596 5.066 4.470 0.000 0.000 0.272 51 S C -1.249 173.469 174.600 0.196 0.000 1.141 51 S CA -0.807 57.527 58.200 0.223 0.000 0.843 51 S CB 1.509 64.825 63.200 0.193 0.000 1.122 51 S HN 0.685 nan 8.310 nan 0.000 0.468 52 R N 2.677 123.364 120.500 0.311 0.000 2.545 52 R HA 0.484 4.824 4.340 0.000 0.000 0.289 52 R C -1.704 174.705 176.300 0.182 0.000 1.327 52 R CA -0.362 55.891 56.100 0.255 0.000 1.040 52 R CB 0.216 30.782 30.300 0.443 0.000 1.176 52 R HN 0.711 nan 8.270 nan 0.000 0.518 53 C N 3.007 122.395 119.300 0.148 0.000 2.281 53 C HA 0.342 4.802 4.460 0.000 0.000 0.336 53 C C 0.833 175.902 174.990 0.132 0.000 1.217 53 C CA -0.335 58.768 59.018 0.141 0.000 1.730 53 C CB 0.413 28.258 27.740 0.176 0.000 2.338 53 C HN 0.679 nan 8.230 nan 0.000 0.521 54 T N 5.016 119.640 114.554 0.116 0.000 2.794 54 T HA 0.668 5.018 4.350 0.000 0.000 0.280 54 T C -0.767 173.991 174.700 0.096 0.000 0.987 54 T CA -0.532 61.633 62.100 0.109 0.000 0.993 54 T CB 0.286 69.215 68.868 0.101 0.000 0.939 54 T HN 0.564 nan 8.240 nan 0.000 0.449 55 L N 4.857 126.140 121.223 0.099 0.000 2.343 55 L HA 0.502 4.842 4.340 0.000 0.000 0.278 55 L C 0.491 177.385 176.870 0.040 0.000 0.996 55 L CA -1.069 53.819 54.840 0.080 0.000 0.831 55 L CB 1.185 43.310 42.059 0.110 0.000 1.232 55 L HN 0.719 nan 8.230 nan 0.000 0.413 56 N N 1.811 120.524 118.700 0.022 0.000 2.294 56 N HA 0.218 4.958 4.740 0.000 0.000 0.248 56 N C 0.110 175.597 175.510 -0.039 0.000 1.300 56 N CA -0.758 52.293 53.050 0.002 0.000 0.925 56 N CB 0.609 39.101 38.487 0.009 0.000 1.188 56 N HN 0.499 nan 8.380 nan 0.000 0.512 57 R N 0.871 121.346 120.500 -0.042 0.000 2.585 57 R HA -0.140 4.200 4.340 0.000 0.000 0.275 57 R C -0.330 175.923 176.300 -0.078 0.000 1.018 57 R CA 0.735 56.793 56.100 -0.071 0.000 1.072 57 R CB -0.376 29.905 30.300 -0.032 0.000 0.953 57 R HN 0.748 nan 8.270 nan 0.000 0.419 58 N N 0.422 119.023 118.700 -0.166 0.000 2.741 58 N HA -0.259 4.481 4.740 0.000 0.000 0.251 58 N C -1.065 174.418 175.510 -0.045 0.000 1.112 58 N CA 0.438 53.433 53.050 -0.092 0.000 0.750 58 N CB -0.633 37.910 38.487 0.095 0.000 1.119 58 N HN 0.680 nan 8.380 nan 0.000 0.561 59 A N 0.594 123.319 122.820 -0.159 0.000 2.316 59 A HA 0.642 4.962 4.320 0.000 0.000 0.284 59 A C -0.069 177.585 177.584 0.116 0.000 1.115 59 A CA -0.236 51.805 52.037 0.007 0.000 0.812 59 A CB 0.873 19.880 19.000 0.012 0.000 1.064 59 A HN 0.226 nan 8.150 nan 0.000 0.489 60 L N 2.671 124.036 121.223 0.236 0.000 2.404 60 L HA 0.456 4.796 4.340 0.000 0.000 0.272 60 L C -0.217 176.792 176.870 0.231 0.000 0.980 60 L CA -0.412 54.636 54.840 0.346 0.000 0.836 60 L CB 1.387 43.649 42.059 0.339 0.000 1.238 60 L HN 0.952 nan 8.230 nan 0.000 0.408 61 R N 4.617 125.280 120.500 0.271 0.000 2.316 61 R HA 0.281 4.621 4.340 0.000 0.000 0.314 61 R C -0.001 176.404 176.300 0.175 0.000 1.069 61 R CA -0.373 55.844 56.100 0.195 0.000 0.959 61 R CB 0.668 31.082 30.300 0.190 0.000 0.987 61 R HN 0.655 nan 8.270 nan 0.000 0.446 62 R N 4.506 125.087 120.500 0.134 0.000 2.694 62 R HA 0.115 4.455 4.340 0.000 0.000 0.268 62 R C -2.129 174.237 176.300 0.110 0.000 1.061 62 R CA -1.525 54.644 56.100 0.115 0.000 1.133 62 R CB 0.121 30.478 30.300 0.094 0.000 1.020 62 R HN 0.466 nan 8.270 nan 0.000 0.475 63 P HA -0.054 nan 4.420 nan 0.000 0.262 63 P C -0.883 176.397 177.300 -0.034 0.000 1.182 63 P CA 0.583 63.717 63.100 0.056 0.000 0.761 63 P CB 0.726 32.504 31.700 0.130 0.000 0.795 64 S N 2.277 117.823 115.700 -0.257 0.000 2.550 64 S HA 0.779 5.250 4.470 0.000 0.000 0.270 64 S C -1.340 173.173 174.600 -0.144 0.000 1.145 64 S CA -0.817 57.162 58.200 -0.370 0.000 0.852 64 S CB 1.182 63.855 63.200 -0.878 0.000 1.119 64 S HN 0.451 nan 8.310 nan 0.000 0.465 65 Y N -1.165 119.101 120.300 -0.057 0.000 2.665 65 Y HA 0.944 5.494 4.550 0.000 0.000 0.336 65 Y C -0.598 175.392 175.900 0.151 0.000 1.085 65 Y CA -1.063 57.086 58.100 0.082 0.000 1.096 65 Y CB 1.110 39.588 38.460 0.030 0.000 1.301 65 Y HN 0.764 nan 8.280 nan 0.000 0.493 66 T N 0.824 115.581 114.554 0.338 0.000 2.883 66 T HA 0.222 4.572 4.350 0.000 0.000 0.301 66 T C -0.508 174.320 174.700 0.215 0.000 1.158 66 T CA -1.124 61.137 62.100 0.268 0.000 1.007 66 T CB 1.216 70.213 68.868 0.215 0.000 1.186 66 T HN 0.804 nan 8.240 nan 0.000 0.499 67 N N 0.461 119.275 118.700 0.191 0.000 2.623 67 N HA 0.323 5.064 4.740 0.000 0.000 0.263 67 N C 0.177 175.731 175.510 0.072 0.000 1.218 67 N CA -0.433 52.686 53.050 0.114 0.000 0.949 67 N CB 0.239 38.817 38.487 0.151 0.000 1.270 67 N HN 0.894 nan 8.380 nan 0.000 0.507 68 G N -0.030 108.811 108.800 0.068 0.000 2.547 68 G HA2 0.403 4.363 3.960 0.000 0.000 0.291 68 G HA3 0.403 4.363 3.960 0.000 0.000 0.291 68 G C -3.480 171.445 174.900 0.041 0.000 1.471 68 G CA -0.981 44.140 45.100 0.036 0.000 0.798 68 G HN -0.036 nan 8.290 nan 0.000 0.504 69 P HA 0.289 nan 4.420 nan 0.000 0.271 69 P C -0.646 176.654 177.300 -0.000 0.000 1.216 69 P CA 0.027 63.141 63.100 0.023 0.000 0.776 69 P CB 1.044 32.753 31.700 0.016 0.000 0.881 70 Q N 1.206 120.997 119.800 -0.015 0.000 2.372 70 Q HA 0.414 4.754 4.340 0.000 0.000 0.273 70 Q C -1.411 174.530 176.000 -0.098 0.000 1.078 70 Q CA -0.657 55.111 55.803 -0.058 0.000 0.806 70 Q CB 1.863 30.578 28.738 -0.039 0.000 1.332 70 Q HN 0.358 nan 8.270 nan 0.000 0.435 71 E N 4.554 124.693 120.200 -0.103 0.000 2.260 71 E HA 0.391 4.741 4.350 0.000 0.000 0.266 71 E C -1.403 175.165 176.600 -0.054 0.000 0.887 71 E CA -0.528 55.843 56.400 -0.048 0.000 0.777 71 E CB 1.171 30.912 29.700 0.068 0.000 1.205 71 E HN 0.639 nan 8.360 nan 0.000 0.414 72 I N 4.162 124.659 120.570 -0.122 0.000 2.377 72 I HA 0.306 4.476 4.170 0.000 0.000 0.293 72 I C -0.884 175.213 176.117 -0.034 0.000 0.987 72 I CA -1.053 60.157 61.300 -0.150 0.000 1.185 72 I CB 1.085 38.820 38.000 -0.442 0.000 1.341 72 I HN 0.513 nan 8.210 nan 0.000 0.455 73 Y N 6.950 127.239 120.300 -0.019 0.000 2.352 73 Y HA 0.561 5.111 4.550 0.000 0.000 0.339 73 Y C -0.752 175.084 175.900 -0.107 0.000 0.992 73 Y CA -0.938 57.130 58.100 -0.054 0.000 1.100 73 Y CB 1.274 39.731 38.460 -0.004 0.000 1.192 73 Y HN 0.406 nan 8.280 nan 0.000 0.458 74 I N 6.230 126.283 120.570 -0.862 0.000 2.282 74 I HA 0.133 4.303 4.170 0.000 0.000 0.290 74 I C 1.258 177.030 176.117 -0.575 0.000 1.090 74 I CA 0.381 61.343 61.300 -0.562 0.000 1.231 74 I CB 1.106 38.859 38.000 -0.412 0.000 1.434 74 I HN 0.791 nan 8.210 nan 0.000 0.487 75 Q N 5.374 125.084 119.800 -0.151 0.000 2.135 75 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 75 Q C -0.030 176.011 176.000 0.068 0.000 0.981 75 Q CA 1.413 57.295 55.803 0.131 0.000 0.856 75 Q CB 0.402 29.303 28.738 0.272 0.000 0.902 75 Q HN 0.791 nan 8.270 nan 0.000 0.425 76 Q N -3.114 116.710 119.800 0.039 0.000 2.647 76 Q HA 0.552 4.893 4.340 0.000 0.000 0.283 76 Q C -0.814 175.228 176.000 0.070 0.000 0.943 76 Q CA -0.620 55.211 55.803 0.047 0.000 0.813 76 Q CB 1.258 30.039 28.738 0.071 0.000 1.477 76 Q HN 0.170 nan 8.270 nan 0.000 0.393 77 G N 0.903 109.735 108.800 0.053 0.000 2.612 77 G HA2 0.035 3.996 3.960 0.000 0.000 0.686 77 G HA3 0.035 3.996 3.960 0.000 0.000 0.686 77 G C -1.685 173.228 174.900 0.022 0.000 1.274 77 G CA -0.665 44.465 45.100 0.051 0.000 0.849 77 G HN 0.596 nan 8.290 nan 0.000 0.595 78 K N -0.009 120.328 120.400 -0.105 0.000 2.443 78 K HA 0.752 5.072 4.320 0.000 0.000 0.252 78 K C 0.385 176.653 176.600 -0.553 0.000 0.933 78 K CA -0.145 55.957 56.287 -0.309 0.000 0.792 78 K CB 2.199 34.580 32.500 -0.198 0.000 1.185 78 K HN 1.322 nan 8.250 nan 0.000 0.425 79 G N 1.681 109.733 108.800 -1.248 0.000 2.706 79 G HA2 0.635 4.596 3.960 0.000 0.000 0.307 79 G HA3 0.635 4.596 3.960 0.000 0.000 0.307 79 G C -1.513 172.935 174.900 -0.752 0.000 1.307 79 G CA -0.879 43.673 45.100 -0.912 0.000 0.790 79 G HN 0.605 nan 8.290 nan 0.000 0.503 80 I N -1.873 118.643 120.570 -0.091 0.000 2.545 80 I HA 0.866 5.036 4.170 0.000 0.000 0.292 80 I C -1.390 174.942 176.117 0.358 0.000 1.040 80 I CA -1.138 60.246 61.300 0.141 0.000 1.068 80 I CB 2.199 40.296 38.000 0.163 0.000 1.251 80 I HN 0.489 nan 8.210 nan 0.000 0.424 81 F N 4.717 124.777 119.950 0.183 0.000 2.520 81 F HA 0.938 5.465 4.527 0.000 0.000 0.322 81 F C -0.454 175.148 175.800 -0.329 0.000 1.103 81 F CA -0.422 57.581 58.000 0.005 0.000 0.926 81 F CB 1.991 41.088 39.000 0.161 0.000 1.154 81 F HN 0.687 nan 8.300 nan 0.000 0.453 82 G N 6.612 114.554 108.800 -1.430 0.000 2.617 82 G HA2 0.562 4.522 3.960 0.000 0.000 0.306 82 G HA3 0.562 4.522 3.960 0.000 0.000 0.306 82 G C -1.390 173.010 174.900 -0.833 0.000 1.360 82 G CA -1.092 43.231 45.100 -1.295 0.000 0.983 82 G HN 0.618 nan 8.290 nan 0.000 0.496 83 M N 1.580 120.894 119.600 -0.476 0.000 2.478 83 M HA 0.484 4.964 4.480 0.000 0.000 0.327 83 M C -0.421 175.937 176.300 0.095 0.000 1.187 83 M CA -0.601 54.649 55.300 -0.084 0.000 1.022 83 M CB 1.851 34.416 32.600 -0.059 0.000 1.629 83 M HN 0.307 nan 8.290 nan 0.000 0.461 84 I N 2.106 122.781 120.570 0.175 0.000 2.555 84 I HA 0.228 4.398 4.170 0.000 0.000 0.275 84 I C -1.095 175.103 176.117 0.136 0.000 1.082 84 I CA -0.548 60.858 61.300 0.176 0.000 1.167 84 I CB 0.334 38.442 38.000 0.180 0.000 1.312 84 I HN 0.509 nan 8.210 nan 0.000 0.493 85 Y N 7.903 128.234 120.300 0.051 0.000 2.319 85 Y HA 0.365 4.915 4.550 0.000 0.000 0.328 85 Y C -1.417 174.495 175.900 0.021 0.000 1.133 85 Y CA -1.405 56.711 58.100 0.025 0.000 1.265 85 Y CB 0.774 39.233 38.460 -0.002 0.000 1.218 85 Y HN 0.388 nan 8.280 nan 0.000 0.508 111 H N 0.360 119.455 119.070 0.041 0.000 2.980 111 H HA 0.552 5.109 4.556 0.000 0.000 0.367 111 H C -0.701 174.671 175.328 0.072 0.000 1.206 111 H CA -0.836 55.252 56.048 0.067 0.000 1.126 111 H CB 0.903 30.716 29.762 0.085 0.000 1.838 111 H HN 0.106 nan 8.280 nan 0.000 0.552 112 Q N 0.574 120.553 119.800 0.299 0.000 2.526 112 Q HA 0.166 4.507 4.340 0.000 0.000 0.207 112 Q C -0.135 176.020 176.000 0.259 0.000 1.078 112 Q CA -0.677 55.258 55.803 0.219 0.000 1.041 112 Q CB 0.651 29.504 28.738 0.192 0.000 1.228 112 Q HN 0.452 nan 8.270 nan 0.000 0.603 113 K N 1.482 121.970 120.400 0.147 0.000 2.436 113 K HA 0.109 4.429 4.320 0.000 0.000 0.282 113 K C -0.544 176.067 176.600 0.019 0.000 1.044 113 K CA 0.339 56.651 56.287 0.043 0.000 1.028 113 K CB 0.073 32.567 32.500 -0.009 0.000 0.919 113 K HN 0.399 nan 8.250 nan 0.000 0.474 114 I N 4.775 125.284 120.570 -0.100 0.000 2.336 114 I HA 0.137 4.307 4.170 0.000 0.000 0.292 114 I C -0.658 175.311 176.117 -0.246 0.000 0.991 114 I CA -0.816 60.407 61.300 -0.129 0.000 1.227 114 I CB 0.658 38.634 38.000 -0.041 0.000 1.366 114 I HN 0.387 nan 8.210 nan 0.000 0.466 115 Y N 4.642 124.841 120.300 -0.168 0.000 2.331 115 Y HA 0.331 4.881 4.550 0.000 0.000 0.338 115 Y C 0.299 176.285 175.900 0.143 0.000 0.992 115 Y CA -0.730 57.383 58.100 0.021 0.000 1.121 115 Y CB 0.785 39.322 38.460 0.127 0.000 1.184 115 Y HN 0.500 nan 8.280 nan 0.000 0.469 116 N N 3.066 121.878 118.700 0.186 0.000 2.513 116 N HA 0.511 5.251 4.740 0.000 0.000 0.274 116 N C -1.188 174.465 175.510 0.238 0.000 1.189 116 N CA -0.481 52.644 53.050 0.126 0.000 0.975 116 N CB 0.867 39.368 38.487 0.023 0.000 1.157 116 N HN 0.475 nan 8.380 nan 0.000 0.465 117 F N -1.303 118.692 119.950 0.075 0.000 2.629 117 F HA 0.729 5.256 4.527 0.000 0.000 0.316 117 F C -0.717 175.061 175.800 -0.036 0.000 1.081 117 F CA -1.179 56.827 58.000 0.009 0.000 0.954 117 F CB 1.236 40.229 39.000 -0.012 0.000 1.337 117 F HN 0.221 nan 8.300 nan 0.000 0.474 118 R N -0.163 120.464 120.500 0.212 0.000 2.869 118 R HA 0.373 4.713 4.340 0.000 0.000 0.263 118 R C -1.369 174.954 176.300 0.038 0.000 1.066 118 R CA -1.196 54.941 56.100 0.061 0.000 0.960 118 R CB 1.788 32.069 30.300 -0.033 0.000 1.221 118 R HN 0.805 nan 8.270 nan 0.000 0.474 119 E N 0.364 120.539 120.200 -0.041 0.000 2.290 119 E HA 0.360 4.710 4.350 0.000 0.000 0.277 119 E C 0.207 176.663 176.600 -0.240 0.000 1.035 119 E CA 0.154 56.474 56.400 -0.134 0.000 0.873 119 E CB 0.914 30.568 29.700 -0.077 0.000 1.029 119 E HN 0.779 nan 8.360 nan 0.000 0.419 120 G N 3.324 111.862 108.800 -0.436 0.000 2.352 120 G HA2 -0.211 3.749 3.960 0.000 0.000 0.204 120 G HA3 -0.211 3.749 3.960 0.000 0.000 0.204 120 G C -0.260 174.369 174.900 -0.452 0.000 1.004 120 G CA -0.227 44.604 45.100 -0.449 0.000 0.648 120 G HN 0.588 nan 8.290 nan 0.000 0.491 121 D N 0.577 120.735 120.400 -0.404 0.000 2.443 121 D HA 0.468 5.108 4.640 0.000 0.000 0.239 121 D C 0.063 176.151 176.300 -0.352 0.000 1.136 121 D CA 0.256 54.057 54.000 -0.332 0.000 0.879 121 D CB 1.505 42.167 40.800 -0.230 0.000 1.195 121 D HN 0.295 nan 8.370 nan 0.000 0.443 122 L N 3.278 124.357 121.223 -0.239 0.000 2.333 122 L HA 0.476 4.816 4.340 0.000 0.000 0.280 122 L C -1.037 175.760 176.870 -0.121 0.000 1.004 122 L CA -0.361 54.417 54.840 -0.103 0.000 0.820 122 L CB 1.126 43.212 42.059 0.044 0.000 1.247 122 L HN 0.341 nan 8.230 nan 0.000 0.416 123 I N 4.659 125.113 120.570 -0.194 0.000 2.378 123 I HA 0.585 4.756 4.170 0.000 0.000 0.291 123 I C -0.004 175.999 176.117 -0.190 0.000 0.992 123 I CA -0.659 60.445 61.300 -0.325 0.000 1.154 123 I CB 1.851 39.344 38.000 -0.845 0.000 1.315 123 I HN 0.741 nan 8.210 nan 0.000 0.448 124 A N 6.516 129.294 122.820 -0.071 0.000 2.290 124 A HA 0.704 5.024 4.320 0.000 0.000 0.310 124 A C -0.544 176.951 177.584 -0.149 0.000 1.202 124 A CA -0.391 51.582 52.037 -0.107 0.000 0.837 124 A CB 0.966 19.856 19.000 -0.182 0.000 1.139 124 A HN 0.474 nan 8.150 nan 0.000 0.509 125 V N 5.356 125.189 119.914 -0.134 0.000 2.327 125 V HA 0.253 4.373 4.120 0.000 0.000 0.272 125 V C -2.490 173.619 176.094 0.025 0.000 1.019 125 V CA -1.448 60.800 62.300 -0.087 0.000 0.814 125 V CB 1.167 32.851 31.823 -0.231 0.000 1.040 125 V HN 0.780 nan 8.190 nan 0.000 0.440 126 P HA 0.062 nan 4.420 nan 0.000 0.266 126 P C 0.382 177.774 177.300 0.152 0.000 1.193 126 P CA 0.222 63.435 63.100 0.189 0.000 0.770 126 P CB 0.190 32.087 31.700 0.328 0.000 0.836 127 T N 2.837 117.471 114.554 0.132 0.000 2.718 127 T HA 0.135 4.485 4.350 0.000 0.000 0.265 127 T C 1.554 176.291 174.700 0.062 0.000 1.014 127 T CA 1.599 63.752 62.100 0.088 0.000 1.172 127 T CB -0.867 68.036 68.868 0.057 0.000 1.007 127 T HN 0.882 nan 8.240 nan 0.000 0.500 128 G N 2.357 111.210 108.800 0.089 0.000 2.189 128 G HA2 -0.282 3.679 3.960 0.000 0.000 0.267 128 G HA3 -0.282 3.679 3.960 0.000 0.000 0.267 128 G C 0.367 175.257 174.900 -0.017 0.000 0.975 128 G CA 0.073 45.195 45.100 0.037 0.000 0.644 128 G HN 0.829 nan 8.290 nan 0.000 0.537 129 V N 1.722 121.667 119.914 0.052 0.000 2.485 129 V HA 0.467 4.587 4.120 0.000 0.000 0.287 129 V C 1.167 177.408 176.094 0.244 0.000 1.022 129 V CA 0.286 62.618 62.300 0.054 0.000 1.067 129 V CB 0.836 32.727 31.823 0.114 0.000 0.967 129 V HN 1.036 nan 8.190 nan 0.000 0.479 130 A N 8.070 131.006 122.820 0.193 0.000 2.388 130 A HA 0.686 5.006 4.320 0.000 0.000 0.257 130 A C -0.210 177.591 177.584 0.362 0.000 1.095 130 A CA -0.443 51.767 52.037 0.288 0.000 0.791 130 A CB 0.472 19.607 19.000 0.225 0.000 1.029 130 A HN 1.018 nan 8.150 nan 0.000 0.489 131 W N 1.118 122.551 121.300 0.222 0.000 3.038 131 W HA 0.786 5.446 4.660 0.000 0.000 0.347 131 W C -1.525 175.192 176.519 0.330 0.000 1.219 131 W CA -1.259 56.208 57.345 0.203 0.000 1.142 131 W CB 0.532 30.139 29.460 0.244 0.000 1.484 131 W HN 0.929 nan 8.180 nan 0.000 0.586 132 W N 0.740 122.225 121.300 0.308 0.000 3.075 132 W HA 0.784 5.445 4.660 0.000 0.000 0.334 132 W C -2.099 174.699 176.519 0.465 0.000 1.243 132 W CA -1.677 55.762 57.345 0.157 0.000 1.170 132 W CB 1.435 30.958 29.460 0.106 0.000 1.452 132 W HN 0.501 nan 8.180 nan 0.000 0.572 133 M N 2.793 122.838 119.600 0.742 0.000 2.433 133 M HA 0.548 5.028 4.480 0.000 0.000 0.290 133 M C -2.475 174.255 176.300 0.716 0.000 1.173 133 M CA -0.646 55.080 55.300 0.710 0.000 0.905 133 M CB 3.352 36.357 32.600 0.675 0.000 1.692 133 M HN 0.508 nan 8.290 nan 0.000 0.462 134 Y N 3.176 123.785 120.300 0.515 0.000 2.457 134 Y HA 0.591 5.141 4.550 0.000 0.000 0.343 134 Y C -1.601 174.440 175.900 0.235 0.000 0.994 134 Y CA -0.689 57.629 58.100 0.363 0.000 1.031 134 Y CB 1.563 40.262 38.460 0.398 0.000 1.246 134 Y HN 0.811 nan 8.280 nan 0.000 0.449 135 N N 3.306 121.699 118.700 -0.511 0.000 2.405 135 N HA 0.263 5.004 4.740 0.000 0.000 0.299 135 N C -0.761 174.355 175.510 -0.657 0.000 1.075 135 N CA -0.304 52.511 53.050 -0.391 0.000 0.884 135 N CB 1.592 39.977 38.487 -0.169 0.000 1.194 135 N HN 0.816 nan 8.380 nan 0.000 0.491 136 N N 0.481 118.997 118.700 -0.306 0.000 2.193 136 N HA 0.122 4.862 4.740 0.000 0.000 0.210 136 N C -0.946 174.523 175.510 -0.067 0.000 1.215 136 N CA 0.104 53.058 53.050 -0.160 0.000 0.901 136 N CB 0.460 38.985 38.487 0.063 0.000 1.060 136 N HN 0.514 nan 8.380 nan 0.000 0.508 137 E N 0.219 120.374 120.200 -0.074 0.000 2.267 137 E HA 0.129 4.479 4.350 0.000 0.000 0.258 137 E C 0.181 176.759 176.600 -0.036 0.000 1.074 137 E CA -0.375 56.001 56.400 -0.041 0.000 0.915 137 E CB 0.506 30.183 29.700 -0.039 0.000 1.186 137 E HN 0.121 nan 8.360 nan 0.000 0.439 138 D N 0.568 120.957 120.400 -0.017 0.000 2.097 138 D HA -0.074 4.566 4.640 0.000 0.000 0.195 138 D C -0.004 176.293 176.300 -0.004 0.000 0.989 138 D CA 1.203 55.198 54.000 -0.009 0.000 0.827 138 D CB -0.076 40.724 40.800 -0.001 0.000 0.966 138 D HN 0.309 nan 8.370 nan 0.000 0.456 139 T N 4.095 118.648 114.554 -0.002 0.000 2.751 139 T HA 0.143 4.493 4.350 0.000 0.000 0.279 139 T C -2.341 172.366 174.700 0.012 0.000 0.941 139 T CA -0.976 61.129 62.100 0.009 0.000 1.192 139 T CB 0.885 69.758 68.868 0.008 0.000 0.883 139 T HN -0.021 nan 8.240 nan 0.000 0.534 140 P HA 0.150 nan 4.420 nan 0.000 0.268 140 P C -0.277 177.060 177.300 0.063 0.000 1.205 140 P CA -0.470 62.653 63.100 0.037 0.000 0.771 140 P CB 0.472 32.200 31.700 0.046 0.000 0.858 141 V N 4.741 124.706 119.914 0.084 0.000 2.555 141 V HA 0.105 4.225 4.120 0.000 0.000 0.286 141 V C 0.324 176.495 176.094 0.128 0.000 1.044 141 V CA 0.146 62.532 62.300 0.143 0.000 1.026 141 V CB 1.106 33.075 31.823 0.243 0.000 0.981 141 V HN 0.233 nan 8.190 nan 0.000 0.480 142 V N 4.915 124.899 119.914 0.116 0.000 2.407 142 V HA 0.725 4.845 4.120 0.000 0.000 0.291 142 V C 0.157 176.301 176.094 0.083 0.000 1.018 142 V CA -0.516 61.855 62.300 0.118 0.000 0.842 142 V CB 1.647 33.557 31.823 0.144 0.000 0.996 142 V HN 0.941 nan 8.190 nan 0.000 0.426 143 A N 4.729 127.586 122.820 0.062 0.000 2.285 143 A HA 0.746 5.066 4.320 0.000 0.000 0.310 143 A C -0.621 176.978 177.584 0.024 0.000 1.266 143 A CA -0.519 51.511 52.037 -0.012 0.000 0.832 143 A CB 1.464 20.409 19.000 -0.090 0.000 1.163 143 A HN 0.922 nan 8.150 nan 0.000 0.499 144 V N 3.800 123.737 119.914 0.039 0.000 2.509 144 V HA 0.799 4.920 4.120 0.000 0.000 0.284 144 V C 0.113 176.187 176.094 -0.032 0.000 1.047 144 V CA 0.601 62.863 62.300 -0.064 0.000 0.952 144 V CB 1.419 33.001 31.823 -0.402 0.000 0.988 144 V HN 1.403 nan 8.190 nan 0.000 0.469 145 S N 6.782 122.370 115.700 -0.187 0.000 2.618 145 S HA 0.805 5.276 4.470 0.000 0.000 0.277 145 S C -0.804 173.505 174.600 -0.486 0.000 1.138 145 S CA -0.750 57.265 58.200 -0.309 0.000 0.844 145 S CB 1.770 64.879 63.200 -0.152 0.000 1.127 145 S HN 1.408 nan 8.310 nan 0.000 0.474 146 I N -1.339 118.915 120.570 -0.528 0.000 2.582 146 I HA 0.651 4.821 4.170 0.000 0.000 0.292 146 I C -1.359 174.640 176.117 -0.197 0.000 1.066 146 I CA -1.299 59.758 61.300 -0.404 0.000 1.053 146 I CB 1.616 39.306 38.000 -0.516 0.000 1.241 146 I HN 0.641 nan 8.210 nan 0.000 0.421 147 I N 4.426 124.920 120.570 -0.127 0.000 2.307 147 I HA 0.186 4.356 4.170 0.000 0.000 0.289 147 I C -0.443 175.621 176.117 -0.087 0.000 1.021 147 I CA -0.154 61.099 61.300 -0.080 0.000 1.224 147 I CB 1.167 39.115 38.000 -0.087 0.000 1.376 147 I HN 0.634 nan 8.210 nan 0.000 0.470 148 D N 5.174 125.539 120.400 -0.058 0.000 2.470 148 D HA -0.001 4.639 4.640 0.000 0.000 0.226 148 D C 1.517 177.792 176.300 -0.042 0.000 1.196 148 D CA -0.191 53.782 54.000 -0.044 0.000 0.979 148 D CB 0.713 41.498 40.800 -0.027 0.000 1.059 148 D HN 0.652 nan 8.370 nan 0.000 0.515 149 T N 0.573 115.090 114.554 -0.061 0.000 2.977 149 T HA -0.167 4.183 4.350 0.000 0.000 0.271 149 T C 1.341 176.019 174.700 -0.036 0.000 1.105 149 T CA 0.718 62.781 62.100 -0.061 0.000 1.116 149 T CB -0.216 68.596 68.868 -0.095 0.000 0.878 149 T HN 0.206 nan 8.240 nan 0.000 0.509 150 N N 0.901 119.584 118.700 -0.029 0.000 2.295 150 N HA 0.269 5.009 4.740 0.000 0.000 0.221 150 N C 0.040 175.539 175.510 -0.018 0.000 1.129 150 N CA -0.187 52.851 53.050 -0.021 0.000 0.836 150 N CB 0.223 38.699 38.487 -0.018 0.000 1.040 150 N HN 0.310 nan 8.380 nan 0.000 0.494 151 S N -0.341 115.348 115.700 -0.019 0.000 2.600 151 S HA 0.108 4.578 4.470 0.000 0.000 0.265 151 S C 1.197 175.785 174.600 -0.019 0.000 1.325 151 S CA -0.495 57.694 58.200 -0.019 0.000 1.002 151 S CB 0.477 63.667 63.200 -0.016 0.000 0.921 151 S HN 0.182 nan 8.310 nan 0.000 0.554 152 L N 2.263 123.471 121.223 -0.025 0.000 2.240 152 L HA 0.152 4.492 4.340 0.000 0.000 0.211 152 L C 2.276 179.129 176.870 -0.028 0.000 1.106 152 L CA 1.526 56.349 54.840 -0.028 0.000 0.793 152 L CB -0.666 41.371 42.059 -0.037 0.000 0.927 152 L HN 0.697 nan 8.230 nan 0.000 0.446 153 E N -0.914 119.269 120.200 -0.028 0.000 2.358 153 E HA -0.100 4.250 4.350 0.000 0.000 0.195 153 E C 0.478 177.072 176.600 -0.009 0.000 1.010 153 E CA 0.072 56.457 56.400 -0.024 0.000 0.856 153 E CB -0.236 29.451 29.700 -0.021 0.000 0.795 153 E HN 0.299 nan 8.360 nan 0.000 0.504 154 N N 2.053 120.750 118.700 -0.005 0.000 2.663 154 N HA -0.023 4.717 4.740 0.000 0.000 0.250 154 N C 0.365 175.879 175.510 0.006 0.000 1.129 154 N CA 0.159 53.212 53.050 0.005 0.000 0.995 154 N CB 0.386 38.874 38.487 0.001 0.000 1.324 154 N HN 0.049 nan 8.380 nan 0.000 0.512 155 Q N 1.780 121.585 119.800 0.009 0.000 2.482 155 Q HA 0.100 4.441 4.340 0.000 0.000 0.209 155 Q C 0.677 176.689 176.000 0.021 0.000 0.961 155 Q CA 0.383 56.191 55.803 0.010 0.000 0.945 155 Q CB 0.619 29.360 28.738 0.004 0.000 1.012 155 Q HN 0.608 nan 8.270 nan 0.000 0.515 156 L N -0.005 121.238 121.223 0.033 0.000 2.583 156 L HA 0.128 4.468 4.340 0.000 0.000 0.165 156 L C 0.349 177.237 176.870 0.030 0.000 1.560 156 L CA -0.241 54.626 54.840 0.045 0.000 3.120 156 L CB -0.001 42.104 42.059 0.077 0.000 2.974 156 L HN 0.165 nan 8.230 nan 0.000 0.955 157 D N -2.391 118.025 120.400 0.027 0.000 2.654 157 D HA 0.146 4.787 4.640 0.000 0.000 0.255 157 D C -0.132 176.167 176.300 -0.000 0.000 1.101 157 D CA -0.703 53.306 54.000 0.013 0.000 1.116 157 D CB 0.498 41.307 40.800 0.016 0.000 1.348 157 D HN 0.395 nan 8.370 nan 0.000 0.609 158 Q N -0.957 118.838 119.800 -0.008 0.000 2.515 158 Q HA 0.082 4.422 4.340 0.000 0.000 0.214 158 Q C 0.116 176.086 176.000 -0.050 0.000 0.971 158 Q CA 0.193 55.980 55.803 -0.026 0.000 0.952 158 Q CB -0.105 28.621 28.738 -0.020 0.000 0.999 158 Q HN 0.228 nan 8.270 nan 0.000 0.524 159 M N 3.486 123.063 119.600 -0.038 0.000 2.188 159 M HA 0.287 4.767 4.480 0.000 0.000 0.354 159 M C -2.303 173.925 176.300 -0.120 0.000 1.342 159 M CA -2.638 52.630 55.300 -0.055 0.000 1.117 159 M CB 0.746 33.342 32.600 -0.007 0.000 1.670 159 M HN 0.093 nan 8.290 nan 0.000 0.466 160 P HA 0.301 nan 4.420 nan 0.000 0.275 160 P C -1.039 176.100 177.300 -0.267 0.000 1.228 160 P CA -0.064 62.751 63.100 -0.475 0.000 0.786 160 P CB 0.963 31.966 31.700 -1.163 0.000 0.927 161 R N 1.163 121.602 120.500 -0.101 0.000 2.707 161 R HA 0.595 4.935 4.340 0.000 0.000 0.272 161 R C -0.413 175.953 176.300 0.110 0.000 1.011 161 R CA -0.866 55.246 56.100 0.020 0.000 0.893 161 R CB 2.807 33.073 30.300 -0.057 0.000 1.233 161 R HN 0.449 nan 8.270 nan 0.000 0.464 162 R N 1.837 122.347 120.500 0.017 0.000 2.575 162 R HA 0.437 4.777 4.340 0.000 0.000 0.293 162 R C -1.609 174.553 176.300 -0.231 0.000 0.983 162 R CA -0.492 55.601 56.100 -0.012 0.000 0.887 162 R CB 1.065 31.354 30.300 -0.019 0.000 1.184 162 R HN 0.371 nan 8.270 nan 0.000 0.445 163 F N 4.253 123.921 119.950 -0.471 0.000 2.375 163 F HA 0.390 4.917 4.527 0.000 0.000 0.361 163 F C -0.684 174.782 175.800 -0.557 0.000 1.117 163 F CA -0.618 57.054 58.000 -0.546 0.000 1.037 163 F CB 0.917 39.292 39.000 -1.041 0.000 1.192 163 F HN 0.380 nan 8.300 nan 0.000 0.452 164 Y N 2.664 122.915 120.300 -0.081 0.000 2.310 164 Y HA 0.279 4.830 4.550 0.000 0.000 0.326 164 Y C 0.915 176.842 175.900 0.045 0.000 1.151 164 Y CA -0.602 57.477 58.100 -0.034 0.000 1.195 164 Y CB 1.176 39.611 38.460 -0.041 0.000 1.210 164 Y HN 0.456 nan 8.280 nan 0.000 0.483 165 L N 2.326 123.694 121.223 0.242 0.000 2.313 165 L HA 0.209 4.549 4.340 0.000 0.000 0.214 165 L C 0.661 177.634 176.870 0.172 0.000 1.119 165 L CA 0.777 55.752 54.840 0.225 0.000 0.809 165 L CB -0.377 41.804 42.059 0.203 0.000 0.933 165 L HN 0.702 nan 8.230 nan 0.000 0.449 166 A N -2.208 120.700 122.820 0.146 0.000 2.606 166 A HA 0.728 5.049 4.320 0.000 0.000 0.293 166 A C -0.170 177.417 177.584 0.006 0.000 1.082 166 A CA -0.112 51.965 52.037 0.067 0.000 0.685 166 A CB 0.927 19.947 19.000 0.034 0.000 1.284 166 A HN 0.283 nan 8.150 nan 0.000 0.408 167 G N 0.157 108.943 108.800 -0.024 0.000 2.675 167 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 167 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 167 G C -0.700 174.150 174.900 -0.084 0.000 1.215 167 G CA -0.300 44.757 45.100 -0.072 0.000 0.777 167 G HN 1.116 nan 8.290 nan 0.000 0.638 168 N N 1.718 120.366 118.700 -0.087 0.000 3.271 168 N HA 0.338 5.078 4.740 0.000 0.000 0.303 168 N C 0.244 175.686 175.510 -0.114 0.000 1.415 168 N CA -0.392 52.609 53.050 -0.082 0.000 1.159 168 N CB 0.599 39.051 38.487 -0.058 0.000 1.432 168 N HN 0.691 nan 8.380 nan 0.000 0.521 169 Q N 0.405 120.104 119.800 -0.169 0.000 2.365 169 Q HA 0.234 4.574 4.340 0.000 0.000 0.269 169 Q C -0.687 175.197 176.000 -0.193 0.000 1.061 169 Q CA -0.842 54.843 55.803 -0.197 0.000 0.816 169 Q CB 1.168 29.740 28.738 -0.277 0.000 1.325 169 Q HN 0.386 nan 8.270 nan 0.000 0.446 170 E N 1.991 122.102 120.200 -0.147 0.000 2.324 170 E HA 0.037 4.387 4.350 0.000 0.000 0.271 170 E C -0.091 176.438 176.600 -0.119 0.000 1.028 170 E CA -0.530 55.800 56.400 -0.116 0.000 0.890 170 E CB 0.764 30.403 29.700 -0.102 0.000 1.004 170 E HN 0.605 nan 8.360 nan 0.000 0.431 171 Q N 3.458 123.228 119.800 -0.050 0.000 2.330 171 Q HA -0.093 4.248 4.340 0.000 0.000 0.279 171 Q C -0.037 175.953 176.000 -0.016 0.000 1.024 171 Q CA 0.337 56.185 55.803 0.074 0.000 0.900 171 Q CB 0.849 29.671 28.738 0.140 0.000 1.221 171 Q HN 0.684 nan 8.270 nan 0.000 0.396 172 E N 2.831 122.990 120.200 -0.068 0.000 2.164 172 E HA -0.224 4.127 4.350 0.000 0.000 0.206 172 E C 0.644 177.014 176.600 -0.383 0.000 1.032 172 E CA 2.240 58.454 56.400 -0.309 0.000 0.832 172 E CB -0.343 28.999 29.700 -0.596 0.000 0.742 172 E HN 0.656 nan 8.360 nan 0.000 0.460 173 F N 0.015 119.996 119.950 0.051 0.000 2.660 173 F HA 0.204 4.731 4.527 0.000 0.000 0.302 173 F C 1.566 177.349 175.800 -0.028 0.000 1.103 173 F CA -0.187 57.873 58.000 0.100 0.000 1.340 173 F CB 0.061 39.184 39.000 0.204 0.000 1.048 173 F HN 0.013 nan 8.300 nan 0.000 0.551 174 L N 0.765 121.994 121.223 0.011 0.000 2.093 174 L HA -0.182 4.158 4.340 0.000 0.000 0.208 174 L C 2.651 179.462 176.870 -0.099 0.000 1.085 174 L CA 1.661 56.481 54.840 -0.033 0.000 0.755 174 L CB -0.379 41.642 42.059 -0.064 0.000 0.904 174 L HN 0.141 nan 8.230 nan 0.000 0.435 175 K N -0.015 120.233 120.400 -0.253 0.000 2.152 175 K HA -0.238 4.082 4.320 0.000 0.000 0.206 175 K C 1.928 178.363 176.600 -0.275 0.000 1.048 175 K CA 1.630 57.722 56.287 -0.325 0.000 0.933 175 K CB -0.294 31.908 32.500 -0.497 0.000 0.721 175 K HN 0.368 nan 8.250 nan 0.000 0.447 176 Y N 0.880 121.220 120.300 0.067 0.000 2.337 176 Y HA -0.016 4.534 4.550 0.000 0.000 0.293 176 Y C 2.641 178.567 175.900 0.043 0.000 1.123 176 Y CA 0.972 59.111 58.100 0.066 0.000 1.201 176 Y CB -0.609 37.913 38.460 0.104 0.000 1.011 176 Y HN 0.235 nan 8.280 nan 0.000 0.545 177 Q N 1.096 120.985 119.800 0.149 0.000 2.050 177 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 177 Q C 0.831 176.862 176.000 0.051 0.000 0.980 177 Q CA 1.364 57.217 55.803 0.083 0.000 0.840 177 Q CB 0.029 28.796 28.738 0.047 0.000 0.898 177 Q HN 0.656 nan 8.270 nan 0.000 0.424 199 G N -0.558 108.203 108.800 -0.065 0.000 2.479 199 G HA2 0.445 4.405 3.960 0.000 0.000 0.686 199 G HA3 0.445 4.405 3.960 0.000 0.000 0.686 199 G C -0.066 174.822 174.900 -0.021 0.000 1.295 199 G CA 0.307 45.381 45.100 -0.043 0.000 0.922 199 G HN 1.702 nan 8.290 nan 0.000 0.582 200 S N -1.033 114.677 115.700 0.017 0.000 2.719 200 S HA 0.695 5.165 4.470 0.000 0.000 0.285 200 S C 1.975 176.635 174.600 0.100 0.000 1.137 200 S CA -0.139 58.110 58.200 0.081 0.000 1.012 200 S CB 1.227 64.486 63.200 0.098 0.000 1.134 200 S HN 1.723 nan 8.310 nan 0.000 0.544 201 I N -2.151 118.522 120.570 0.172 0.000 2.928 201 I HA 0.090 4.260 4.170 0.000 0.000 0.266 201 I C 1.637 177.913 176.117 0.265 0.000 1.234 201 I CA 0.841 62.265 61.300 0.207 0.000 1.483 201 I CB -0.356 37.846 38.000 0.336 0.000 1.097 201 I HN 0.381 nan 8.210 nan 0.000 0.455 202 L N 1.732 123.130 121.223 0.291 0.000 2.209 202 L HA -0.001 4.339 4.340 0.000 0.000 0.207 202 L C 2.733 179.794 176.870 0.319 0.000 1.094 202 L CA 1.803 56.884 54.840 0.402 0.000 0.790 202 L CB -0.382 41.850 42.059 0.288 0.000 0.932 202 L HN 0.430 nan 8.230 nan 0.000 0.447 203 S N -1.754 114.039 115.700 0.156 0.000 2.481 203 S HA -0.025 4.445 4.470 0.000 0.000 0.231 203 S C 1.888 176.509 174.600 0.036 0.000 0.996 203 S CA 0.601 58.855 58.200 0.089 0.000 0.942 203 S CB -0.836 62.387 63.200 0.038 0.000 0.768 203 S HN 0.382 nan 8.310 nan 0.000 0.520 204 G N -0.077 108.697 108.800 -0.042 0.000 2.744 204 G HA2 0.237 4.197 3.960 0.000 0.000 0.211 204 G HA3 0.237 4.197 3.960 0.000 0.000 0.211 204 G C 0.055 174.769 174.900 -0.309 0.000 1.143 204 G CA -0.234 44.749 45.100 -0.194 0.000 0.788 204 G HN 0.435 nan 8.290 nan 0.000 0.534 205 F N 0.497 120.475 119.950 0.046 0.000 2.378 205 F HA 0.421 4.948 4.527 0.000 0.000 0.325 205 F C 1.024 176.828 175.800 0.006 0.000 1.097 205 F CA -0.570 57.449 58.000 0.032 0.000 1.079 205 F CB 1.162 40.244 39.000 0.137 0.000 1.240 205 F HN -0.281 nan 8.300 nan 0.000 0.519 206 T N 3.127 117.788 114.554 0.179 0.000 2.913 206 T HA 0.065 4.416 4.350 0.000 0.000 0.297 206 T C 1.174 175.992 174.700 0.197 0.000 1.029 206 T CA -0.378 61.773 62.100 0.086 0.000 1.104 206 T CB 0.803 69.631 68.868 -0.067 0.000 0.964 206 T HN 0.456 nan 8.240 nan 0.000 0.532 207 L N 2.710 124.021 121.223 0.145 0.000 2.042 207 L HA -0.076 4.265 4.340 0.000 0.000 0.210 207 L C 2.228 179.212 176.870 0.190 0.000 1.076 207 L CA 1.885 56.816 54.840 0.151 0.000 0.749 207 L CB -0.714 41.404 42.059 0.097 0.000 0.893 207 L HN 0.588 nan 8.230 nan 0.000 0.432 208 E N -1.325 118.997 120.200 0.203 0.000 2.118 208 E HA -0.206 4.144 4.350 0.000 0.000 0.195 208 E C 2.040 178.857 176.600 0.361 0.000 0.992 208 E CA 1.223 57.766 56.400 0.238 0.000 0.804 208 E CB -0.399 29.438 29.700 0.229 0.000 0.741 208 E HN 0.370 nan 8.360 nan 0.000 0.458 209 F N -0.182 119.845 119.950 0.128 0.000 2.163 209 F HA -0.079 4.449 4.527 0.000 0.000 0.297 209 F C 1.893 177.730 175.800 0.063 0.000 1.094 209 F CA 0.586 58.641 58.000 0.091 0.000 1.290 209 F CB -0.418 38.628 39.000 0.076 0.000 1.017 209 F HN 0.052 nan 8.300 nan 0.000 0.483 210 L N 0.113 121.525 121.223 0.315 0.000 2.056 210 L HA -0.165 4.175 4.340 0.000 0.000 0.207 210 L C 2.239 179.302 176.870 0.321 0.000 1.078 210 L CA 1.537 56.568 54.840 0.319 0.000 0.749 210 L CB -1.494 40.736 42.059 0.286 0.000 0.901 210 L HN 0.211 nan 8.230 nan 0.000 0.433 211 E N -1.319 119.021 120.200 0.234 0.000 2.097 211 E HA -0.288 4.062 4.350 0.000 0.000 0.196 211 E C 2.152 178.876 176.600 0.206 0.000 1.000 211 E CA 1.416 57.928 56.400 0.186 0.000 0.804 211 E CB -0.133 29.649 29.700 0.136 0.000 0.740 211 E HN 0.460 nan 8.360 nan 0.000 0.454 212 H N 0.157 119.259 119.070 0.054 0.000 2.363 212 H HA 0.104 4.660 4.556 0.000 0.000 0.301 212 H C 1.819 177.099 175.328 -0.081 0.000 1.074 212 H CA 1.555 57.587 56.048 -0.026 0.000 1.354 212 H CB -0.191 29.523 29.762 -0.082 0.000 1.397 212 H HN 0.140 nan 8.280 nan 0.000 0.516 213 A N -0.511 122.238 122.820 -0.118 0.000 1.929 213 A HA -0.056 4.265 4.320 0.000 0.000 0.216 213 A C 2.016 179.371 177.584 -0.381 0.000 1.176 213 A CA 1.183 53.001 52.037 -0.365 0.000 0.628 213 A CB -0.835 17.870 19.000 -0.491 0.000 0.816 213 A HN 0.362 nan 8.150 nan 0.000 0.444 214 F N -0.832 119.093 119.950 -0.042 0.000 2.619 214 F HA 0.180 4.707 4.527 0.000 0.000 0.293 214 F C 1.493 177.293 175.800 -0.000 0.000 1.119 214 F CA 0.827 58.815 58.000 -0.020 0.000 1.445 214 F CB 0.175 39.170 39.000 -0.007 0.000 1.119 214 F HN 0.171 nan 8.300 nan 0.000 0.573 215 S N 0.668 116.475 115.700 0.178 0.000 3.797 215 S HA -0.115 4.355 4.470 0.000 0.000 0.374 215 S C -0.359 174.309 174.600 0.114 0.000 0.970 215 S CA 0.249 58.523 58.200 0.123 0.000 1.177 215 S CB -1.777 61.469 63.200 0.077 0.000 0.891 215 S HN 0.366 nan 8.310 nan 0.000 0.491 216 V N -0.590 119.401 119.914 0.129 0.000 3.126 216 V HA 0.845 4.966 4.120 0.000 0.000 0.314 216 V C 0.220 176.351 176.094 0.062 0.000 1.138 216 V CA -0.589 61.759 62.300 0.080 0.000 1.034 216 V CB 1.764 33.624 31.823 0.061 0.000 1.075 216 V HN 0.509 nan 8.190 nan 0.000 0.442 217 D N 0.484 120.906 120.400 0.036 0.000 2.344 217 D HA 0.082 4.722 4.640 0.000 0.000 0.244 217 D C 0.713 177.030 176.300 0.029 0.000 1.134 217 D CA -0.450 53.568 54.000 0.030 0.000 0.930 217 D CB 1.821 42.632 40.800 0.017 0.000 1.175 217 D HN 0.745 nan 8.370 nan 0.000 0.437 218 K N 0.090 120.509 120.400 0.031 0.000 2.127 218 K HA -0.300 4.020 4.320 0.000 0.000 0.208 218 K C 2.066 178.677 176.600 0.018 0.000 1.047 218 K CA 1.619 57.925 56.287 0.032 0.000 0.927 218 K CB -0.013 32.505 32.500 0.030 0.000 0.716 218 K HN 0.542 nan 8.250 nan 0.000 0.450 219 Q N 0.672 120.477 119.800 0.009 0.000 2.046 219 Q HA -0.160 4.181 4.340 0.000 0.000 0.200 219 Q C 2.129 178.122 176.000 -0.011 0.000 0.975 219 Q CA 1.701 57.504 55.803 -0.000 0.000 0.836 219 Q CB -0.119 28.618 28.738 -0.002 0.000 0.896 219 Q HN 0.570 nan 8.270 nan 0.000 0.428 220 I N -0.565 119.995 120.570 -0.016 0.000 2.617 220 I HA -0.045 4.125 4.170 0.000 0.000 0.256 220 I C 1.996 178.079 176.117 -0.058 0.000 1.167 220 I CA 1.073 62.349 61.300 -0.039 0.000 1.469 220 I CB -0.181 37.794 38.000 -0.041 0.000 1.098 220 I HN 0.229 nan 8.210 nan 0.000 0.436 221 A N 1.081 123.883 122.820 -0.030 0.000 1.972 221 A HA -0.250 4.070 4.320 0.000 0.000 0.219 221 A C 2.210 179.787 177.584 -0.011 0.000 1.169 221 A CA 1.820 53.845 52.037 -0.020 0.000 0.635 221 A CB -0.479 18.547 19.000 0.043 0.000 0.810 221 A HN 0.410 nan 8.150 nan 0.000 0.446 222 K N 0.134 120.531 120.400 -0.005 0.000 2.097 222 K HA -0.090 4.230 4.320 0.000 0.000 0.205 222 K C 1.574 178.165 176.600 -0.016 0.000 1.050 222 K CA 1.804 58.091 56.287 -0.001 0.000 0.938 222 K CB -0.279 32.221 32.500 -0.001 0.000 0.718 222 K HN 0.598 nan 8.250 nan 0.000 0.442 223 N N -0.390 118.289 118.700 -0.036 0.000 2.331 223 N HA -0.079 4.661 4.740 0.000 0.000 0.180 223 N C 1.086 176.561 175.510 -0.059 0.000 1.019 223 N CA 0.451 53.473 53.050 -0.046 0.000 0.881 223 N CB 0.006 38.460 38.487 -0.055 0.000 0.972 223 N HN -0.002 nan 8.380 nan 0.000 0.435 224 L N 0.781 121.951 121.223 -0.089 0.000 2.156 224 L HA 0.012 4.352 4.340 0.000 0.000 0.208 224 L C 1.254 178.109 176.870 -0.025 0.000 1.095 224 L CA 1.455 56.224 54.840 -0.119 0.000 0.770 224 L CB -0.404 41.500 42.059 -0.258 0.000 0.914 224 L HN 0.235 nan 8.230 nan 0.000 0.439 225 Q N -0.493 119.309 119.800 0.005 0.000 2.414 225 Q HA 0.267 4.607 4.340 0.000 0.000 0.286 225 Q C 0.850 176.864 176.000 0.023 0.000 0.941 225 Q CA 0.380 56.211 55.803 0.047 0.000 0.951 225 Q CB -0.466 28.308 28.738 0.060 0.000 1.188 225 Q HN 0.526 nan 8.270 nan 0.000 0.418 226 G N 1.158 109.963 108.800 0.008 0.000 2.536 226 G HA2 -0.357 3.604 3.960 0.000 0.000 0.280 226 G HA3 -0.357 3.604 3.960 0.000 0.000 0.280 226 G C -0.529 174.361 174.900 -0.016 0.000 1.152 226 G CA -0.061 45.034 45.100 -0.008 0.000 0.970 226 G HN 0.611 nan 8.290 nan 0.000 0.549 234 G N 1.006 109.758 108.800 -0.080 0.000 3.434 234 G HA2 0.498 4.458 3.960 0.000 0.000 0.197 234 G HA3 0.498 4.458 3.960 0.000 0.000 0.197 234 G C 0.720 175.518 174.900 -0.171 0.000 1.559 234 G CA 0.164 45.186 45.100 -0.129 0.000 0.852 234 G HN 0.637 nan 8.290 nan 0.000 0.682 235 A N -0.756 121.947 122.820 -0.195 0.000 1.975 235 A HA 0.394 4.714 4.320 0.000 0.000 0.215 235 A C 1.041 178.608 177.584 -0.028 0.000 1.170 235 A CA 0.491 52.403 52.037 -0.208 0.000 0.656 235 A CB -0.305 18.597 19.000 -0.164 0.000 0.821 235 A HN 0.338 nan 8.150 nan 0.000 0.449 236 I N 1.172 121.741 120.570 -0.002 0.000 2.337 236 I HA 0.259 4.429 4.170 0.000 0.000 0.285 236 I C -0.551 175.584 176.117 0.029 0.000 1.041 236 I CA -0.500 60.827 61.300 0.046 0.000 1.199 236 I CB 1.404 39.441 38.000 0.062 0.000 1.370 236 I HN -0.125 nan 8.210 nan 0.000 0.470 237 V N 4.990 124.928 119.914 0.040 0.000 3.036 237 V HA 0.394 4.514 4.120 0.000 0.000 0.308 237 V C 0.474 176.603 176.094 0.059 0.000 1.070 237 V CA -0.175 62.145 62.300 0.033 0.000 1.056 237 V CB 2.060 33.897 31.823 0.023 0.000 1.084 237 V HN 0.800 nan 8.190 nan 0.000 0.471 238 T N 0.446 115.030 114.554 0.049 0.000 2.812 238 T HA 0.589 4.939 4.350 0.000 0.000 0.282 238 T C -0.758 173.986 174.700 0.072 0.000 0.990 238 T CA -0.606 61.533 62.100 0.066 0.000 0.960 238 T CB 1.311 70.204 68.868 0.042 0.000 0.948 238 T HN 0.272 nan 8.240 nan 0.000 0.438 239 V N 4.576 124.564 119.914 0.123 0.000 2.389 239 V HA 0.215 4.335 4.120 0.000 0.000 0.264 239 V C 1.914 178.057 176.094 0.082 0.000 1.049 239 V CA -0.533 61.828 62.300 0.103 0.000 0.932 239 V CB 0.748 32.664 31.823 0.155 0.000 1.011 239 V HN 0.965 nan 8.190 nan 0.000 0.475 240 K N 4.394 124.820 120.400 0.042 0.000 2.000 240 K HA -0.205 4.116 4.320 0.000 0.000 0.218 240 K C 1.850 178.471 176.600 0.035 0.000 1.053 240 K CA 2.277 58.582 56.287 0.030 0.000 0.946 240 K CB -0.370 32.138 32.500 0.013 0.000 0.723 240 K HN 0.837 nan 8.250 nan 0.000 0.446 241 G N -0.525 108.290 108.800 0.026 0.000 2.777 241 G HA2 0.267 4.228 3.960 0.000 0.000 0.211 241 G HA3 0.267 4.228 3.960 0.000 0.000 0.211 241 G C 0.254 175.180 174.900 0.044 0.000 1.149 241 G CA 0.486 45.601 45.100 0.026 0.000 0.785 241 G HN 0.723 nan 8.290 nan 0.000 0.536 242 G N -0.632 108.209 108.800 0.068 0.000 2.777 242 G HA2 -0.002 3.959 3.960 0.000 0.000 0.686 242 G HA3 -0.002 3.959 3.960 0.000 0.000 0.686 242 G C -0.584 174.306 174.900 -0.017 0.000 1.177 242 G CA -0.837 44.337 45.100 0.124 0.000 0.775 242 G HN 0.431 nan 8.290 nan 0.000 0.613 243 L N 1.364 122.464 121.223 -0.206 0.000 2.453 243 L HA 0.490 4.830 4.340 0.000 0.000 0.272 243 L C 1.900 178.664 176.870 -0.176 0.000 1.182 243 L CA 1.210 55.845 54.840 -0.341 0.000 0.858 243 L CB 1.524 43.132 42.059 -0.753 0.000 1.120 243 L HN 1.196 nan 8.230 nan 0.000 0.474 244 S N 1.622 117.252 115.700 -0.117 0.000 2.582 244 S HA 0.168 4.638 4.470 0.000 0.000 0.234 244 S C 0.287 174.858 174.600 -0.048 0.000 0.961 244 S CA -0.562 57.606 58.200 -0.053 0.000 0.953 244 S CB -0.063 63.117 63.200 -0.033 0.000 0.800 244 S HN 0.226 nan 8.310 nan 0.000 0.471 245 V N 3.153 123.013 119.914 -0.089 0.000 2.450 245 V HA 0.160 4.280 4.120 0.000 0.000 0.281 245 V C 0.681 176.776 176.094 0.002 0.000 1.019 245 V CA -0.465 61.802 62.300 -0.055 0.000 1.062 245 V CB -0.323 31.437 31.823 -0.105 0.000 0.979 245 V HN 0.677 nan 8.190 nan 0.000 0.477 246 I N 7.248 127.834 120.570 0.025 0.000 3.184 246 I HA -0.115 4.055 4.170 0.000 0.000 0.333 246 I C 0.643 176.783 176.117 0.038 0.000 1.214 246 I CA 0.796 62.119 61.300 0.039 0.000 1.465 246 I CB 0.016 38.053 38.000 0.061 0.000 1.308 246 I HN 0.487 nan 8.210 nan 0.000 0.525 247 K N 8.735 129.151 120.400 0.027 0.000 2.262 247 K HA 0.420 4.740 4.320 0.000 0.000 0.282 247 K C -2.129 174.473 176.600 0.004 0.000 1.066 247 K CA -1.387 54.911 56.287 0.018 0.000 0.901 247 K CB 0.716 33.224 32.500 0.014 0.000 1.089 247 K HN 0.466 nan 8.250 nan 0.000 0.476 298 C N 1.736 120.816 119.300 -0.366 0.000 2.472 298 C HA 0.103 4.563 4.460 0.000 0.000 0.278 298 C C 2.463 177.388 174.990 -0.108 0.000 1.447 298 C CA 1.441 60.326 59.018 -0.223 0.000 1.773 298 C CB -1.833 25.832 27.740 -0.125 0.000 1.793 298 C HN 0.753 nan 8.230 nan 0.000 0.544 299 T N -2.218 112.260 114.554 -0.128 0.000 3.039 299 T HA 0.090 4.440 4.350 0.000 0.000 0.250 299 T C 0.763 175.418 174.700 -0.076 0.000 1.052 299 T CA -0.052 62.005 62.100 -0.073 0.000 1.125 299 T CB -0.267 68.558 68.868 -0.071 0.000 0.908 299 T HN 0.454 nan 8.240 nan 0.000 0.473 300 M N 2.846 122.342 119.600 -0.173 0.000 2.290 300 M HA 0.073 4.553 4.480 0.000 0.000 0.356 300 M C 0.216 176.463 176.300 -0.087 0.000 1.448 300 M CA -0.027 55.156 55.300 -0.195 0.000 0.993 300 M CB 0.424 32.776 32.600 -0.414 0.000 1.934 300 M HN 0.179 nan 8.290 nan 0.000 0.461 301 R N 7.094 127.593 120.500 -0.001 0.000 2.234 301 R HA 0.282 4.623 4.340 0.000 0.000 0.324 301 R C -0.666 175.732 176.300 0.162 0.000 1.054 301 R CA -0.464 55.711 56.100 0.126 0.000 0.912 301 R CB 0.419 30.817 30.300 0.164 0.000 1.030 301 R HN 0.827 nan 8.270 nan 0.000 0.455 302 L N 3.992 125.274 121.223 0.098 0.000 3.096 302 L HA 0.474 4.814 4.340 0.000 0.000 0.272 302 L C -0.314 176.693 176.870 0.227 0.000 1.311 302 L CA -0.167 54.782 54.840 0.181 0.000 0.943 302 L CB -0.509 41.517 42.059 -0.055 0.000 1.348 302 L HN 0.659 nan 8.230 nan 0.000 0.562 303 R N 0.854 121.475 120.500 0.203 0.000 2.549 303 R HA 0.416 4.756 4.340 0.000 0.000 0.291 303 R C -1.899 174.249 176.300 -0.253 0.000 1.164 303 R CA -0.432 55.654 56.100 -0.023 0.000 0.973 303 R CB 1.557 31.926 30.300 0.116 0.000 1.210 303 R HN 0.422 nan 8.270 nan 0.000 0.422 304 H N 2.923 121.548 119.070 -0.742 0.000 3.013 304 H HA 0.240 4.797 4.556 0.000 0.000 0.326 304 H C -1.131 173.906 175.328 -0.485 0.000 0.973 304 H CA -0.511 55.061 56.048 -0.793 0.000 1.369 304 H CB 1.082 29.840 29.762 -1.673 0.000 1.598 304 H HN 0.510 nan 8.280 nan 0.000 0.518 305 N N 5.238 123.622 118.700 -0.526 0.000 2.431 305 N HA 0.024 4.765 4.740 0.000 0.000 0.265 305 N C 0.820 176.064 175.510 -0.443 0.000 1.184 305 N CA 0.226 53.030 53.050 -0.410 0.000 0.943 305 N CB 0.536 38.840 38.487 -0.305 0.000 1.080 305 N HN 0.830 nan 8.380 nan 0.000 0.477 306 I N 0.930 121.318 120.570 -0.303 0.000 4.082 306 I HA 0.407 4.577 4.170 0.000 0.000 0.337 306 I C 1.280 177.178 176.117 -0.364 0.000 1.352 306 I CA -0.357 60.803 61.300 -0.232 0.000 1.097 306 I CB 0.631 38.588 38.000 -0.070 0.000 1.048 306 I HN 0.368 nan 8.210 nan 0.000 0.393 307 G N 0.827 109.318 108.800 -0.514 0.000 2.599 307 G HA2 0.026 3.986 3.960 0.000 0.000 0.210 307 G HA3 0.026 3.986 3.960 0.000 0.000 0.210 307 G C 0.607 175.056 174.900 -0.753 0.000 1.177 307 G CA 0.093 44.531 45.100 -1.104 0.000 0.835 307 G HN 0.295 nan 8.290 nan 0.000 0.575 308 Q N 1.497 121.052 119.800 -0.408 0.000 2.901 308 Q HA 0.443 4.783 4.340 0.000 0.000 0.265 308 Q C -0.520 175.361 176.000 -0.198 0.000 1.263 308 Q CA -0.046 55.611 55.803 -0.245 0.000 1.088 308 Q CB 0.600 29.232 28.738 -0.176 0.000 1.339 308 Q HN 0.311 nan 8.270 nan 0.000 0.546 309 T N -1.249 113.189 114.554 -0.194 0.000 2.905 309 T HA 0.575 4.925 4.350 0.000 0.000 0.283 309 T C 0.337 174.972 174.700 -0.107 0.000 1.031 309 T CA -0.627 61.380 62.100 -0.155 0.000 1.002 309 T CB 1.441 70.206 68.868 -0.171 0.000 1.200 309 T HN 0.268 nan 8.240 nan 0.000 0.560 310 S N -0.945 114.695 115.700 -0.100 0.000 3.093 310 S HA 0.273 4.743 4.470 0.000 0.000 0.251 310 S C -0.238 174.301 174.600 -0.102 0.000 0.905 310 S CA -0.619 57.519 58.200 -0.103 0.000 1.124 310 S CB -0.098 63.044 63.200 -0.097 0.000 1.124 310 S HN 0.413 nan 8.310 nan 0.000 0.574 311 S N 2.528 118.181 115.700 -0.079 0.000 2.204 311 S HA 0.441 4.911 4.470 0.000 0.000 0.178 311 S C -2.865 171.721 174.600 -0.024 0.000 1.493 311 S CA -0.802 57.366 58.200 -0.054 0.000 1.266 311 S CB 0.168 63.338 63.200 -0.050 0.000 1.232 311 S HN 0.316 nan 8.310 nan 0.000 0.406 312 P HA 0.241 nan 4.420 nan 0.000 0.268 312 P C 0.038 177.371 177.300 0.054 0.000 1.205 312 P CA -0.100 63.035 63.100 0.057 0.000 0.771 312 P CB 0.600 32.383 31.700 0.139 0.000 0.858 313 D N 1.015 121.433 120.400 0.030 0.000 2.097 313 D HA -0.022 4.618 4.640 0.000 0.000 0.197 313 D C 0.380 176.699 176.300 0.032 0.000 0.984 313 D CA 1.300 55.304 54.000 0.008 0.000 0.826 313 D CB -0.065 40.711 40.800 -0.041 0.000 0.973 313 D HN 0.306 nan 8.370 nan 0.000 0.460 314 I N -0.525 120.072 120.570 0.044 0.000 2.465 314 I HA 0.309 4.480 4.170 0.000 0.000 0.291 314 I C -1.343 174.875 176.117 0.168 0.000 1.014 314 I CA -1.038 60.315 61.300 0.089 0.000 1.093 314 I CB 1.910 39.953 38.000 0.070 0.000 1.267 314 I HN -0.129 nan 8.210 nan 0.000 0.431 315 Y N 6.771 127.102 120.300 0.053 0.000 2.361 315 Y HA 0.529 5.079 4.550 0.000 0.000 0.328 315 Y C -1.481 174.447 175.900 0.047 0.000 1.044 315 Y CA -0.941 57.187 58.100 0.047 0.000 1.085 315 Y CB 1.399 39.881 38.460 0.037 0.000 1.194 315 Y HN 0.544 nan 8.280 nan 0.000 0.438 316 N N 8.264 126.470 118.700 -0.823 0.000 2.461 316 N HA 0.373 5.113 4.740 0.000 0.000 0.284 316 N C -2.522 172.477 175.510 -0.852 0.000 1.049 316 N CA -2.281 50.340 53.050 -0.716 0.000 0.889 316 N CB 2.888 41.157 38.487 -0.364 0.000 1.365 316 N HN 0.416 nan 8.380 nan 0.000 0.499 317 P HA -0.085 nan 4.420 nan 0.000 0.226 317 P C 0.588 177.784 177.300 -0.173 0.000 1.153 317 P CA 1.049 63.939 63.100 -0.350 0.000 0.777 317 P CB 0.683 32.330 31.700 -0.088 0.000 0.794 318 Q N -1.305 118.359 119.800 -0.226 0.000 2.281 318 Q HA 0.280 4.621 4.340 0.000 0.000 0.215 318 Q C 1.448 177.341 176.000 -0.179 0.000 0.867 318 Q CA 0.319 56.021 55.803 -0.169 0.000 0.940 318 Q CB 0.289 28.918 28.738 -0.182 0.000 1.111 318 Q HN 0.111 nan 8.270 nan 0.000 0.513 319 A N -1.006 121.686 122.820 -0.214 0.000 2.009 319 A HA 0.636 4.956 4.320 0.000 0.000 0.197 319 A C 0.844 178.388 177.584 -0.066 0.000 1.471 319 A CA 0.733 52.678 52.037 -0.154 0.000 0.973 319 A CB 0.815 19.691 19.000 -0.207 0.000 1.020 319 A HN 0.430 nan 8.150 nan 0.000 0.476 320 G N -0.958 107.795 108.800 -0.079 0.000 2.384 320 G HA2 0.495 4.455 3.960 0.000 0.000 0.150 320 G HA3 0.495 4.455 3.960 0.000 0.000 0.150 320 G C -0.468 174.470 174.900 0.063 0.000 1.269 320 G CA 0.560 45.677 45.100 0.028 0.000 1.094 320 G HN 1.827 nan 8.290 nan 0.000 0.467 321 S N -2.100 113.679 115.700 0.132 0.000 2.578 321 S HA 0.723 5.193 4.470 0.000 0.000 0.272 321 S C -1.735 172.926 174.600 0.102 0.000 1.145 321 S CA -0.110 58.198 58.200 0.181 0.000 0.835 321 S CB 1.814 65.196 63.200 0.303 0.000 1.104 321 S HN 1.835 nan 8.310 nan 0.000 0.458 322 V N 1.490 121.448 119.914 0.073 0.000 2.711 322 V HA 0.686 4.806 4.120 0.000 0.000 0.304 322 V C -0.643 175.430 176.094 -0.035 0.000 1.097 322 V CA -0.253 62.022 62.300 -0.041 0.000 0.906 322 V CB 2.148 33.907 31.823 -0.106 0.000 1.015 322 V HN 1.127 nan 8.190 nan 0.000 0.427 323 T N 3.010 117.554 114.554 -0.016 0.000 2.912 323 T HA 0.830 5.180 4.350 0.000 0.000 0.288 323 T C -0.219 174.457 174.700 -0.040 0.000 1.030 323 T CA -0.566 61.539 62.100 0.009 0.000 1.020 323 T CB 1.958 70.875 68.868 0.083 0.000 1.056 323 T HN 0.911 nan 8.240 nan 0.000 0.480 324 T N -1.536 113.001 114.554 -0.028 0.000 2.900 324 T HA 0.768 5.119 4.350 0.000 0.000 0.303 324 T C -1.185 173.545 174.700 0.050 0.000 1.142 324 T CA -1.075 61.007 62.100 -0.029 0.000 1.007 324 T CB 1.793 70.614 68.868 -0.079 0.000 1.156 324 T HN 0.724 nan 8.240 nan 0.000 0.490 325 A N 2.437 125.304 122.820 0.078 0.000 2.431 325 A HA 0.715 5.036 4.320 0.000 0.000 0.318 325 A C 0.480 178.128 177.584 0.107 0.000 1.330 325 A CA -0.654 51.479 52.037 0.160 0.000 0.804 325 A CB -0.070 19.094 19.000 0.274 0.000 1.135 325 A HN 1.229 nan 8.150 nan 0.000 0.483 326 T N -1.183 113.403 114.554 0.053 0.000 2.923 326 T HA 0.462 4.812 4.350 0.000 0.000 0.281 326 T C 1.411 176.114 174.700 0.006 0.000 0.995 326 T CA 0.144 62.257 62.100 0.023 0.000 0.985 326 T CB 1.115 69.984 68.868 0.001 0.000 1.114 326 T HN 0.942 nan 8.240 nan 0.000 0.548 327 S N 0.232 115.918 115.700 -0.023 0.000 2.469 327 S HA -0.088 4.382 4.470 0.000 0.000 0.238 327 S C 1.935 176.518 174.600 -0.029 0.000 0.998 327 S CA 0.212 58.381 58.200 -0.052 0.000 0.957 327 S CB -0.738 62.433 63.200 -0.048 0.000 0.764 327 S HN 0.523 nan 8.310 nan 0.000 0.514 328 L N 3.044 124.259 121.223 -0.013 0.000 1.989 328 L HA -0.098 4.242 4.340 0.000 0.000 0.211 328 L C 2.063 178.932 176.870 -0.002 0.000 1.071 328 L CA 2.407 57.244 54.840 -0.005 0.000 0.749 328 L CB -1.666 40.392 42.059 -0.001 0.000 0.890 328 L HN 0.533 nan 8.230 nan 0.000 0.431 329 D N -3.079 117.315 120.400 -0.009 0.000 2.360 329 D HA -0.055 4.586 4.640 0.000 0.000 0.210 329 D C 0.392 176.626 176.300 -0.109 0.000 1.047 329 D CA -0.060 53.928 54.000 -0.020 0.000 0.854 329 D CB -0.014 40.805 40.800 0.031 0.000 0.936 329 D HN 0.121 nan 8.370 nan 0.000 0.514 330 F N 1.756 121.499 119.950 -0.346 0.000 2.769 330 F HA 0.357 4.884 4.527 0.000 0.000 0.358 330 F C -2.312 173.379 175.800 -0.183 0.000 1.285 330 F CA -2.979 54.777 58.000 -0.407 0.000 1.199 330 F CB 1.543 40.151 39.000 -0.655 0.000 1.558 330 F HN -0.269 nan 8.300 nan 0.000 0.583 331 P HA -0.091 nan 4.420 nan 0.000 0.226 331 P C 1.247 178.421 177.300 -0.209 0.000 1.153 331 P CA 1.249 64.281 63.100 -0.113 0.000 0.777 331 P CB 0.209 31.889 31.700 -0.034 0.000 0.794 332 A N -0.118 122.451 122.820 -0.419 0.000 2.070 332 A HA -0.110 4.210 4.320 0.000 0.000 0.220 332 A C 2.025 179.377 177.584 -0.387 0.000 1.159 332 A CA 0.881 52.647 52.037 -0.452 0.000 0.656 332 A CB -1.426 17.249 19.000 -0.541 0.000 0.800 332 A HN 0.101 nan 8.150 nan 0.000 0.453 333 L N 0.713 121.592 121.223 -0.573 0.000 2.456 333 L HA -0.089 4.252 4.340 0.000 0.000 0.224 333 L C 2.585 179.395 176.870 -0.100 0.000 1.148 333 L CA 1.914 56.541 54.840 -0.355 0.000 0.825 333 L CB -0.566 41.263 42.059 -0.385 0.000 0.937 333 L HN 0.553 nan 8.230 nan 0.000 0.450 334 S N -3.317 112.379 115.700 -0.007 0.000 2.489 334 S HA -0.157 4.313 4.470 0.000 0.000 0.228 334 S C 1.648 176.284 174.600 0.060 0.000 0.995 334 S CA 0.157 58.381 58.200 0.040 0.000 0.934 334 S CB -0.673 62.565 63.200 0.062 0.000 0.771 334 S HN 0.463 nan 8.310 nan 0.000 0.522 335 W N 1.782 123.012 121.300 -0.116 0.000 2.476 335 W HA 0.364 5.024 4.660 0.000 0.000 0.281 335 W C 1.939 178.415 176.519 -0.071 0.000 1.230 335 W CA 0.084 57.381 57.345 -0.080 0.000 1.287 335 W CB -0.325 29.087 29.460 -0.079 0.000 1.108 335 W HN 0.267 nan 8.180 nan 0.000 0.567 336 L N -0.789 120.496 121.223 0.104 0.000 2.298 336 L HA 0.139 4.479 4.340 0.000 0.000 0.209 336 L C 1.203 178.073 176.870 0.001 0.000 1.084 336 L CA 0.253 55.115 54.840 0.036 0.000 0.816 336 L CB -0.406 41.654 42.059 0.001 0.000 0.967 336 L HN -0.241 nan 8.230 nan 0.000 0.460 337 R N 0.362 120.855 120.500 -0.011 0.000 3.531 337 R HA -0.125 4.216 4.340 0.000 0.000 0.280 337 R C -1.093 175.203 176.300 -0.006 0.000 1.130 337 R CA 0.539 56.628 56.100 -0.018 0.000 0.757 337 R CB -1.957 28.327 30.300 -0.027 0.000 1.218 337 R HN 0.268 nan 8.270 nan 0.000 0.454 338 L N -1.146 120.076 121.223 -0.001 0.000 2.333 338 L HA 0.745 5.085 4.340 0.000 0.000 0.263 338 L C 0.302 177.195 176.870 0.038 0.000 1.014 338 L CA -0.872 53.983 54.840 0.025 0.000 0.820 338 L CB 2.346 44.426 42.059 0.034 0.000 1.352 338 L HN 0.113 nan 8.230 nan 0.000 0.421 339 S N 0.185 115.928 115.700 0.070 0.000 2.732 339 S HA 0.962 5.432 4.470 0.000 0.000 0.293 339 S C -1.723 172.928 174.600 0.086 0.000 1.159 339 S CA -0.188 58.053 58.200 0.069 0.000 0.847 339 S CB 2.160 65.381 63.200 0.035 0.000 1.169 339 S HN 0.783 nan 8.310 nan 0.000 0.501 340 A N 1.211 124.052 122.820 0.034 0.000 2.566 340 A HA 0.694 5.014 4.320 0.000 0.000 0.297 340 A C -1.398 176.126 177.584 -0.100 0.000 1.059 340 A CA -0.496 51.496 52.037 -0.075 0.000 0.691 340 A CB 1.490 20.430 19.000 -0.100 0.000 1.282 340 A HN 0.699 nan 8.150 nan 0.000 0.401 341 E N 1.053 121.142 120.200 -0.186 0.000 2.222 341 E HA 0.645 4.995 4.350 0.000 0.000 0.267 341 E C -1.935 174.483 176.600 -0.303 0.000 0.884 341 E CA -0.544 55.743 56.400 -0.188 0.000 0.764 341 E CB 1.496 31.106 29.700 -0.152 0.000 1.169 341 E HN 0.611 nan 8.360 nan 0.000 0.413 342 F N 3.037 122.727 119.950 -0.434 0.000 2.477 342 F HA 0.696 5.223 4.527 0.000 0.000 0.335 342 F C -0.536 174.909 175.800 -0.592 0.000 1.130 342 F CA -0.374 57.290 58.000 -0.560 0.000 0.948 342 F CB 1.678 40.477 39.000 -0.335 0.000 1.154 342 F HN 0.433 nan 8.300 nan 0.000 0.439 343 G N 2.870 110.599 108.800 -1.786 0.000 2.542 343 G HA2 0.494 4.455 3.960 0.000 0.000 0.311 343 G HA3 0.494 4.455 3.960 0.000 0.000 0.311 343 G C -1.782 172.543 174.900 -0.960 0.000 1.298 343 G CA -0.867 43.559 45.100 -1.123 0.000 0.973 343 G HN 0.681 nan 8.290 nan 0.000 0.487 344 S N 1.027 116.466 115.700 -0.434 0.000 2.596 344 S HA 0.646 5.116 4.470 0.000 0.000 0.318 344 S C -0.641 173.995 174.600 0.059 0.000 1.097 344 S CA -0.550 57.532 58.200 -0.196 0.000 1.080 344 S CB 0.425 63.574 63.200 -0.084 0.000 0.991 344 S HN 0.440 nan 8.310 nan 0.000 0.471 345 L N 5.707 127.026 121.223 0.160 0.000 2.343 345 L HA 0.580 4.921 4.340 0.000 0.000 0.278 345 L C 0.338 177.288 176.870 0.132 0.000 0.996 345 L CA -0.950 54.005 54.840 0.190 0.000 0.831 345 L CB 1.274 43.517 42.059 0.306 0.000 1.232 345 L HN 0.512 nan 8.230 nan 0.000 0.413 346 R N 1.970 122.511 120.500 0.068 0.000 2.827 346 R HA 0.081 4.421 4.340 0.000 0.000 0.269 346 R C 0.026 176.339 176.300 0.023 0.000 1.048 346 R CA -0.422 55.702 56.100 0.041 0.000 1.173 346 R CB 0.251 30.556 30.300 0.007 0.000 1.070 346 R HN 0.455 nan 8.270 nan 0.000 0.498 347 K N 1.660 122.069 120.400 0.015 0.000 2.447 347 K HA -0.108 4.212 4.320 0.000 0.000 0.281 347 K C -0.173 176.409 176.600 -0.031 0.000 1.031 347 K CA 0.673 56.956 56.287 -0.005 0.000 1.019 347 K CB -0.047 32.453 32.500 0.000 0.000 0.918 347 K HN 0.598 nan 8.250 nan 0.000 0.476 348 N N 0.502 119.171 118.700 -0.053 0.000 2.909 348 N HA -0.270 4.470 4.740 0.000 0.000 0.242 348 N C -0.587 174.875 175.510 -0.080 0.000 0.975 348 N CA 0.666 53.673 53.050 -0.071 0.000 0.921 348 N CB -0.920 37.533 38.487 -0.058 0.000 1.112 348 N HN 0.637 nan 8.380 nan 0.000 0.581 349 A N 0.124 122.901 122.820 -0.073 0.000 2.251 349 A HA 0.735 5.055 4.320 0.000 0.000 0.278 349 A C 0.374 177.895 177.584 -0.105 0.000 1.206 349 A CA 0.254 52.243 52.037 -0.081 0.000 0.822 349 A CB 0.606 19.573 19.000 -0.056 0.000 1.187 349 A HN 0.280 nan 8.150 nan 0.000 0.504 350 M N -0.582 118.957 119.600 -0.103 0.000 2.603 350 M HA 0.583 5.063 4.480 0.000 0.000 0.275 350 M C -2.190 174.050 176.300 -0.100 0.000 1.226 350 M CA -0.702 54.507 55.300 -0.151 0.000 0.870 350 M CB 1.859 34.372 32.600 -0.145 0.000 1.716 350 M HN 0.779 nan 8.290 nan 0.000 0.482 351 F N 2.375 122.212 119.950 -0.188 0.000 2.403 351 F HA 0.628 5.155 4.527 0.000 0.000 0.355 351 F C -0.180 175.429 175.800 -0.318 0.000 1.119 351 F CA -1.414 56.338 58.000 -0.413 0.000 1.007 351 F CB -0.438 38.298 39.000 -0.439 0.000 1.194 351 F HN 0.392 nan 8.300 nan 0.000 0.443 352 V N 1.108 120.948 119.914 -0.122 0.000 3.103 352 V HA 0.107 4.227 4.120 0.000 0.000 0.292 352 V C -2.331 173.835 176.094 0.119 0.000 1.269 352 V CA -1.228 61.054 62.300 -0.030 0.000 1.370 352 V CB -0.494 31.289 31.823 -0.067 0.000 0.945 352 V HN 0.674 nan 8.190 nan 0.000 0.521 353 P HA 0.160 nan 4.420 nan 0.000 0.263 353 P C -0.399 177.031 177.300 0.217 0.000 1.175 353 P CA 0.906 64.085 63.100 0.131 0.000 0.761 353 P CB 0.038 31.790 31.700 0.086 0.000 0.794 354 H N 0.850 120.007 119.070 0.146 0.000 2.932 354 H HA 0.526 5.082 4.556 0.000 0.000 0.307 354 H C -1.512 173.953 175.328 0.229 0.000 1.391 354 H CA -0.843 55.288 56.048 0.139 0.000 1.130 354 H CB 0.879 30.703 29.762 0.104 0.000 1.836 354 H HN 0.471 nan 8.280 nan 0.000 0.522 355 Y N -0.614 119.807 120.300 0.202 0.000 2.597 355 Y HA 0.483 5.033 4.550 0.000 0.000 0.340 355 Y C -1.510 174.494 175.900 0.174 0.000 1.097 355 Y CA -1.220 56.951 58.100 0.118 0.000 1.037 355 Y CB 1.357 39.876 38.460 0.097 0.000 1.305 355 Y HN 0.549 nan 8.280 nan 0.000 0.463 356 N N 3.054 121.929 118.700 0.293 0.000 2.439 356 N HA 0.193 4.933 4.740 0.000 0.000 0.249 356 N C 0.147 175.813 175.510 0.260 0.000 1.003 356 N CA -0.265 52.892 53.050 0.179 0.000 0.942 356 N CB 1.949 40.511 38.487 0.125 0.000 1.115 356 N HN 0.717 nan 8.380 nan 0.000 0.505 357 L N 2.265 123.616 121.223 0.214 0.000 2.042 357 L HA -0.182 4.158 4.340 0.000 0.000 0.210 357 L C 1.453 178.418 176.870 0.159 0.000 1.076 357 L CA 1.424 56.428 54.840 0.274 0.000 0.749 357 L CB -0.356 41.811 42.059 0.181 0.000 0.893 357 L HN 0.611 nan 8.230 nan 0.000 0.432 358 N N -1.173 117.585 118.700 0.097 0.000 2.497 358 N HA 0.508 5.249 4.740 0.000 0.000 0.284 358 N C -0.477 175.057 175.510 0.041 0.000 1.459 358 N CA 0.408 53.493 53.050 0.059 0.000 0.899 358 N CB 0.755 39.267 38.487 0.041 0.000 1.316 358 N HN 0.108 nan 8.380 nan 0.000 0.500 359 A N 0.101 122.949 122.820 0.046 0.000 2.597 359 A HA 0.578 4.898 4.320 0.000 0.000 0.292 359 A C -1.770 175.822 177.584 0.014 0.000 1.057 359 A CA -0.839 51.214 52.037 0.026 0.000 0.674 359 A CB 0.930 19.947 19.000 0.029 0.000 1.278 359 A HN 0.141 nan 8.150 nan 0.000 0.416 360 N N 1.032 119.728 118.700 -0.006 0.000 2.424 360 N HA 0.551 5.291 4.740 0.000 0.000 0.271 360 N C -0.784 174.719 175.510 -0.012 0.000 0.985 360 N CA -0.129 52.898 53.050 -0.039 0.000 0.921 360 N CB 1.688 40.134 38.487 -0.068 0.000 1.149 360 N HN 0.515 nan 8.380 nan 0.000 0.492 361 S N 1.794 117.484 115.700 -0.016 0.000 2.525 361 S HA 0.498 4.968 4.470 0.000 0.000 0.278 361 S C 0.251 174.849 174.600 -0.004 0.000 1.234 361 S CA -0.492 57.719 58.200 0.018 0.000 1.058 361 S CB 0.704 63.923 63.200 0.032 0.000 0.983 361 S HN 0.337 nan 8.310 nan 0.000 0.495 362 I N 3.201 123.812 120.570 0.068 0.000 2.502 362 I HA 0.323 4.493 4.170 0.000 0.000 0.276 362 I C -0.541 175.674 176.117 0.165 0.000 1.057 362 I CA 0.008 61.347 61.300 0.065 0.000 1.163 362 I CB 0.601 38.665 38.000 0.107 0.000 1.288 362 I HN 0.566 nan 8.210 nan 0.000 0.479 363 I N 5.733 126.363 120.570 0.100 0.000 2.379 363 I HA 0.074 4.244 4.170 0.000 0.000 0.290 363 I C -0.705 175.533 176.117 0.202 0.000 1.063 363 I CA -0.385 61.010 61.300 0.159 0.000 1.351 363 I CB 0.255 38.316 38.000 0.103 0.000 1.410 363 I HN 0.457 nan 8.210 nan 0.000 0.505 364 Y N 7.180 127.550 120.300 0.116 0.000 2.334 364 Y HA 0.623 5.173 4.550 0.000 0.000 0.336 364 Y C 0.040 176.006 175.900 0.109 0.000 0.960 364 Y CA -0.959 57.210 58.100 0.116 0.000 1.164 364 Y CB 1.164 39.711 38.460 0.145 0.000 1.155 364 Y HN 0.621 nan 8.280 nan 0.000 0.478 365 A N 7.245 129.919 122.820 -0.243 0.000 2.396 365 A HA 0.291 4.611 4.320 0.000 0.000 0.279 365 A C 0.292 177.683 177.584 -0.321 0.000 1.165 365 A CA -0.301 51.618 52.037 -0.197 0.000 0.824 365 A CB 0.025 19.064 19.000 0.065 0.000 1.100 365 A HN 1.097 nan 8.150 nan 0.000 0.516 366 L N 1.787 122.914 121.223 -0.160 0.000 2.270 366 L HA 0.114 4.455 4.340 0.000 0.000 0.210 366 L C 0.958 177.842 176.870 0.024 0.000 1.104 366 L CA 0.862 55.714 54.840 0.021 0.000 0.804 366 L CB -0.170 41.980 42.059 0.152 0.000 0.937 366 L HN 0.870 nan 8.230 nan 0.000 0.450 367 N N -1.644 117.031 118.700 -0.041 0.000 2.504 367 N HA 0.475 5.215 4.740 0.000 0.000 0.268 367 N C -0.207 175.357 175.510 0.090 0.000 1.184 367 N CA 0.272 53.343 53.050 0.035 0.000 0.875 367 N CB 1.447 39.967 38.487 0.056 0.000 1.630 367 N HN 0.110 nan 8.380 nan 0.000 0.486 368 G N 1.577 110.461 108.800 0.140 0.000 2.645 368 G HA2 -0.214 3.746 3.960 0.000 0.000 0.246 368 G HA3 -0.214 3.746 3.960 0.000 0.000 0.246 368 G C -0.850 174.227 174.900 0.295 0.000 1.322 368 G CA 0.089 45.312 45.100 0.206 0.000 0.898 368 G HN 0.797 nan 8.290 nan 0.000 0.573 369 R N -0.771 119.892 120.500 0.273 0.000 2.774 369 R HA 0.738 5.078 4.340 0.000 0.000 0.272 369 R C -0.598 175.595 176.300 -0.179 0.000 1.000 369 R CA -0.074 56.097 56.100 0.119 0.000 0.906 369 R CB 1.688 32.013 30.300 0.042 0.000 1.227 369 R HN 2.112 nan 8.270 nan 0.000 0.468 370 A N 2.911 125.426 122.820 -0.509 0.000 2.566 370 A HA 0.381 4.701 4.320 0.000 0.000 0.297 370 A C -1.853 175.454 177.584 -0.463 0.000 1.059 370 A CA -0.696 50.887 52.037 -0.756 0.000 0.691 370 A CB 1.543 19.514 19.000 -1.715 0.000 1.282 370 A HN 0.670 nan 8.150 nan 0.000 0.401 371 L N 3.375 124.396 121.223 -0.337 0.000 2.281 371 L HA 0.604 4.944 4.340 0.000 0.000 0.285 371 L C -0.983 175.757 176.870 -0.217 0.000 1.074 371 L CA -0.369 54.348 54.840 -0.205 0.000 0.817 371 L CB 0.083 42.040 42.059 -0.170 0.000 1.168 371 L HN 0.633 nan 8.230 nan 0.000 0.434 372 I N 4.561 125.089 120.570 -0.070 0.000 2.693 372 I HA 0.368 4.538 4.170 0.000 0.000 0.303 372 I C -0.607 175.585 176.117 0.126 0.000 1.025 372 I CA -0.724 60.562 61.300 -0.023 0.000 1.086 372 I CB 2.108 40.104 38.000 -0.006 0.000 1.268 372 I HN 0.582 nan 8.210 nan 0.000 0.440 373 Q N 4.054 123.895 119.800 0.067 0.000 2.294 373 Q HA 0.454 4.794 4.340 0.000 0.000 0.264 373 Q C -1.454 174.604 176.000 0.097 0.000 0.992 373 Q CA -0.381 55.474 55.803 0.086 0.000 0.747 373 Q CB 3.189 31.929 28.738 0.002 0.000 1.262 373 Q HN 0.487 nan 8.270 nan 0.000 0.452 374 V N 3.409 123.414 119.914 0.151 0.000 2.495 374 V HA 0.749 4.870 4.120 0.000 0.000 0.298 374 V C -1.281 174.860 176.094 0.078 0.000 1.031 374 V CA -0.482 61.890 62.300 0.120 0.000 0.871 374 V CB 1.790 33.708 31.823 0.159 0.000 0.988 374 V HN 0.513 nan 8.190 nan 0.000 0.432 375 V N 7.226 127.147 119.914 0.010 0.000 2.769 375 V HA 0.706 4.826 4.120 0.000 0.000 0.312 375 V C -0.205 175.745 176.094 -0.240 0.000 1.061 375 V CA -0.334 61.916 62.300 -0.083 0.000 0.931 375 V CB 2.160 33.951 31.823 -0.054 0.000 1.010 375 V HN 1.198 nan 8.190 nan 0.000 0.433 376 N N 3.829 122.292 118.700 -0.395 0.000 2.593 376 N HA 0.187 4.928 4.740 0.000 0.000 0.304 376 N C 1.259 176.527 175.510 -0.404 0.000 1.296 376 N CA 0.250 52.880 53.050 -0.700 0.000 0.950 376 N CB -0.028 37.943 38.487 -0.861 0.000 1.127 376 N HN 0.897 nan 8.380 nan 0.000 0.587 377 C N -2.200 116.871 119.300 -0.383 0.000 2.437 377 C HA 0.161 4.621 4.460 0.000 0.000 0.283 377 C C 0.927 175.831 174.990 -0.143 0.000 1.424 377 C CA 0.178 59.077 59.018 -0.198 0.000 1.782 377 C CB -1.959 25.702 27.740 -0.131 0.000 1.833 377 C HN 0.701 nan 8.230 nan 0.000 0.532 378 N N 0.346 118.953 118.700 -0.155 0.000 2.236 378 N HA 0.374 5.114 4.740 0.000 0.000 0.196 378 N C 1.370 176.826 175.510 -0.091 0.000 1.114 378 N CA 0.609 53.598 53.050 -0.102 0.000 0.859 378 N CB 0.405 38.840 38.487 -0.087 0.000 0.982 378 N HN 0.673 nan 8.380 nan 0.000 0.493 379 G N 1.035 109.769 108.800 -0.111 0.000 2.179 379 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 379 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 379 G C -0.240 174.614 174.900 -0.077 0.000 0.977 379 G CA -0.116 44.936 45.100 -0.081 0.000 0.641 379 G HN 0.397 nan 8.290 nan 0.000 0.533 380 E N 0.041 120.184 120.200 -0.095 0.000 2.360 380 E HA 0.329 4.679 4.350 0.000 0.000 0.269 380 E C 0.624 177.181 176.600 -0.072 0.000 1.022 380 E CA -0.510 55.846 56.400 -0.074 0.000 0.887 380 E CB 0.711 30.369 29.700 -0.071 0.000 0.990 380 E HN 0.307 nan 8.360 nan 0.000 0.426 381 R N 3.234 123.707 120.500 -0.044 0.000 2.419 381 R HA 0.026 4.366 4.340 0.000 0.000 0.305 381 R C 1.009 177.309 176.300 -0.000 0.000 1.242 381 R CA -0.181 55.904 56.100 -0.025 0.000 1.105 381 R CB -0.012 30.271 30.300 -0.029 0.000 1.116 381 R HN 0.522 nan 8.270 nan 0.000 0.523 382 V N 2.367 122.295 119.914 0.023 0.000 2.759 382 V HA 0.082 4.203 4.120 0.000 0.000 0.256 382 V C 0.316 176.517 176.094 0.178 0.000 1.080 382 V CA 0.924 63.275 62.300 0.084 0.000 1.101 382 V CB -0.694 31.194 31.823 0.108 0.000 0.698 382 V HN 0.517 nan 8.190 nan 0.000 0.477 383 F N 0.727 120.682 119.950 0.009 0.000 2.605 383 F HA 0.631 5.158 4.527 0.000 0.000 0.320 383 F C -1.453 174.336 175.800 -0.017 0.000 1.159 383 F CA -0.942 57.060 58.000 0.005 0.000 0.999 383 F CB 1.890 40.900 39.000 0.017 0.000 1.258 383 F HN 0.010 nan 8.300 nan 0.000 0.464 384 D N 4.451 124.578 120.400 -0.456 0.000 2.429 384 D HA 0.559 5.200 4.640 0.000 0.000 0.255 384 D C -0.392 175.566 176.300 -0.570 0.000 1.257 384 D CA 0.194 53.999 54.000 -0.326 0.000 0.890 384 D CB 0.756 41.446 40.800 -0.184 0.000 1.267 384 D HN 0.863 nan 8.370 nan 0.000 0.521 385 G N 1.440 109.793 108.800 -0.745 0.000 2.793 385 G HA2 0.551 4.511 3.960 0.000 0.000 0.248 385 G HA3 0.551 4.511 3.960 0.000 0.000 0.248 385 G C -1.313 173.512 174.900 -0.124 0.000 1.198 385 G CA -0.790 43.978 45.100 -0.554 0.000 0.865 385 G HN 0.260 nan 8.290 nan 0.000 0.534 386 E N -0.852 119.359 120.200 0.018 0.000 2.288 386 E HA 0.652 5.002 4.350 0.000 0.000 0.268 386 E C -1.811 174.906 176.600 0.195 0.000 0.885 386 E CA -0.911 55.536 56.400 0.079 0.000 0.767 386 E CB 2.925 32.616 29.700 -0.015 0.000 1.220 386 E HN 0.375 nan 8.360 nan 0.000 0.427 387 L N 2.583 123.864 121.223 0.096 0.000 2.305 387 L HA 0.252 4.593 4.340 0.000 0.000 0.284 387 L C -0.438 176.510 176.870 0.129 0.000 1.013 387 L CA -0.074 54.832 54.840 0.110 0.000 0.819 387 L CB 1.340 43.438 42.059 0.064 0.000 1.227 387 L HN 0.717 nan 8.230 nan 0.000 0.417 388 Q N 2.569 122.451 119.800 0.136 0.000 2.286 388 Q HA 0.513 4.853 4.340 0.000 0.000 0.250 388 Q C -0.859 175.203 176.000 0.104 0.000 1.021 388 Q CA -0.985 54.901 55.803 0.139 0.000 0.930 388 Q CB 0.966 29.765 28.738 0.100 0.000 1.266 388 Q HN 0.541 nan 8.270 nan 0.000 0.491 389 E N -0.098 120.154 120.200 0.086 0.000 2.502 389 E HA 0.086 4.437 4.350 0.000 0.000 0.261 389 E C 0.399 176.999 176.600 0.000 0.000 0.974 389 E CA 0.964 57.380 56.400 0.027 0.000 0.936 389 E CB -0.015 29.723 29.700 0.063 0.000 0.926 389 E HN 0.908 nan 8.360 nan 0.000 0.459 390 G N 2.727 111.448 108.800 -0.132 0.000 2.203 390 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 390 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 390 G C 0.250 175.205 174.900 0.091 0.000 1.012 390 G CA 0.852 45.928 45.100 -0.040 0.000 0.749 390 G HN 0.477 nan 8.290 nan 0.000 0.512 391 R N -1.517 118.963 120.500 -0.034 0.000 2.873 391 R HA 0.801 5.141 4.340 0.000 0.000 0.264 391 R C -0.648 175.740 176.300 0.147 0.000 1.026 391 R CA -0.381 55.828 56.100 0.181 0.000 1.002 391 R CB 2.265 32.656 30.300 0.152 0.000 1.174 391 R HN 0.468 nan 8.270 nan 0.000 0.488 392 V N 3.202 123.271 119.914 0.259 0.000 2.789 392 V HA 0.648 4.769 4.120 0.000 0.000 0.311 392 V C -1.831 174.272 176.094 0.014 0.000 1.073 392 V CA -0.811 61.574 62.300 0.143 0.000 0.921 392 V CB 1.908 33.804 31.823 0.122 0.000 1.009 392 V HN 0.614 nan 8.190 nan 0.000 0.426 393 L N 6.682 127.855 121.223 -0.084 0.000 2.385 393 L HA 0.702 5.042 4.340 0.000 0.000 0.273 393 L C -0.953 175.795 176.870 -0.203 0.000 0.990 393 L CA -0.085 54.615 54.840 -0.232 0.000 0.821 393 L CB 1.807 43.660 42.059 -0.343 0.000 1.279 393 L HN 0.677 nan 8.230 nan 0.000 0.412 394 I N 5.447 125.860 120.570 -0.262 0.000 2.362 394 I HA 0.393 4.563 4.170 0.000 0.000 0.289 394 I C -0.801 175.193 176.117 -0.205 0.000 0.994 394 I CA -0.818 60.324 61.300 -0.265 0.000 1.158 394 I CB 1.817 39.566 38.000 -0.417 0.000 1.315 394 I HN 0.244 nan 8.210 nan 0.000 0.451 395 V N 8.774 128.596 119.914 -0.153 0.000 2.333 395 V HA 0.289 4.410 4.120 0.000 0.000 0.274 395 V C -2.086 173.876 176.094 -0.221 0.000 1.028 395 V CA -1.774 60.455 62.300 -0.118 0.000 0.851 395 V CB 0.996 32.799 31.823 -0.032 0.000 1.000 395 V HN 0.554 nan 8.190 nan 0.000 0.456 396 P HA 0.023 nan 4.420 nan 0.000 0.271 396 P C 0.926 178.014 177.300 -0.353 0.000 1.238 396 P CA 0.015 62.742 63.100 -0.620 0.000 0.794 396 P CB 0.624 31.518 31.700 -1.343 0.000 0.959 397 Q N 1.264 120.936 119.800 -0.212 0.000 1.861 397 Q HA -0.294 4.046 4.340 0.000 0.000 0.242 397 Q C 0.946 177.005 176.000 0.097 0.000 1.025 397 Q CA 2.402 58.189 55.803 -0.028 0.000 0.886 397 Q CB -0.575 28.157 28.738 -0.010 0.000 0.969 397 Q HN 0.455 nan 8.270 nan 0.000 0.418 398 N N -0.801 117.988 118.700 0.148 0.000 2.449 398 N HA 0.053 4.793 4.740 0.000 0.000 0.191 398 N C -0.658 174.966 175.510 0.190 0.000 1.161 398 N CA -0.586 52.545 53.050 0.136 0.000 0.863 398 N CB 0.131 38.606 38.487 -0.020 0.000 0.980 398 N HN 0.045 nan 8.380 nan 0.000 0.458 399 F N 1.271 121.211 119.950 -0.017 0.000 2.563 399 F HA 0.026 4.554 4.527 0.000 0.000 0.363 399 F C 0.874 176.683 175.800 0.016 0.000 1.123 399 F CA -0.994 56.996 58.000 -0.017 0.000 1.307 399 F CB 0.213 39.205 39.000 -0.012 0.000 1.115 399 F HN -0.271 nan 8.300 nan 0.000 0.592 400 V N 4.239 124.240 119.914 0.143 0.000 2.439 400 V HA 0.451 4.571 4.120 0.000 0.000 0.282 400 V C -0.248 175.882 176.094 0.059 0.000 1.039 400 V CA -0.739 61.626 62.300 0.109 0.000 0.913 400 V CB 1.389 33.267 31.823 0.091 0.000 0.983 400 V HN 0.496 nan 8.190 nan 0.000 0.460 401 V N 2.672 122.566 119.914 -0.035 0.000 2.513 401 V HA 0.962 5.082 4.120 0.000 0.000 0.299 401 V C 0.105 176.237 176.094 0.062 0.000 1.035 401 V CA -0.684 61.612 62.300 -0.008 0.000 0.889 401 V CB 1.425 33.246 31.823 -0.004 0.000 0.988 401 V HN 1.026 nan 8.190 nan 0.000 0.440 402 A N 2.850 125.719 122.820 0.083 0.000 2.455 402 A HA 0.997 5.317 4.320 0.000 0.000 0.300 402 A C -0.477 176.970 177.584 -0.228 0.000 1.040 402 A CA -0.209 51.841 52.037 0.022 0.000 0.697 402 A CB 1.858 20.845 19.000 -0.023 0.000 1.265 402 A HN 1.850 nan 8.150 nan 0.000 0.407 403 A N 1.877 124.317 122.820 -0.633 0.000 2.422 403 A HA 0.834 5.154 4.320 0.000 0.000 0.302 403 A C -0.470 176.724 177.584 -0.651 0.000 1.041 403 A CA -0.580 50.934 52.037 -0.872 0.000 0.708 403 A CB 1.260 19.250 19.000 -1.683 0.000 1.257 403 A HN 0.909 nan 8.150 nan 0.000 0.414 404 R N 1.927 122.152 120.500 -0.458 0.000 2.480 404 R HA 0.545 4.885 4.340 0.000 0.000 0.306 404 R C -0.341 175.748 176.300 -0.352 0.000 0.958 404 R CA -0.162 55.744 56.100 -0.323 0.000 0.861 404 R CB 1.655 31.824 30.300 -0.218 0.000 1.171 404 R HN 0.797 nan 8.270 nan 0.000 0.445 405 S N 2.253 117.785 115.700 -0.279 0.000 2.585 405 S HA 0.070 4.540 4.470 0.000 0.000 0.273 405 S C 0.335 174.840 174.600 -0.159 0.000 1.339 405 S CA 0.029 58.086 58.200 -0.239 0.000 1.028 405 S CB 1.058 64.219 63.200 -0.064 0.000 0.906 405 S HN 0.771 nan 8.310 nan 0.000 0.528 406 Q N 1.372 121.093 119.800 -0.131 0.000 2.118 406 Q HA 0.328 4.669 4.340 0.000 0.000 0.219 406 Q C -0.811 175.183 176.000 -0.011 0.000 0.794 406 Q CA -0.216 55.543 55.803 -0.074 0.000 1.035 406 Q CB 1.122 29.807 28.738 -0.087 0.000 1.177 406 Q HN 0.585 nan 8.270 nan 0.000 0.478 407 S N -0.278 115.442 115.700 0.033 0.000 2.607 407 S HA 0.342 4.812 4.470 0.000 0.000 0.273 407 S C -1.429 173.219 174.600 0.080 0.000 1.148 407 S CA -0.824 57.418 58.200 0.069 0.000 0.833 407 S CB 1.788 65.058 63.200 0.116 0.000 1.130 407 S HN 0.028 nan 8.310 nan 0.000 0.470 408 D N 2.088 122.530 120.400 0.070 0.000 2.458 408 D HA 0.418 5.058 4.640 0.000 0.000 0.258 408 D C -0.848 175.498 176.300 0.077 0.000 1.134 408 D CA -0.229 53.812 54.000 0.067 0.000 0.915 408 D CB 0.505 41.333 40.800 0.048 0.000 1.028 408 D HN 0.277 nan 8.370 nan 0.000 0.508 409 N N 0.532 119.287 118.700 0.092 0.000 2.815 409 N HA 0.376 5.116 4.740 0.000 0.000 0.315 409 N C -0.908 174.699 175.510 0.162 0.000 1.320 409 N CA -0.533 52.586 53.050 0.115 0.000 0.846 409 N CB 1.093 39.637 38.487 0.095 0.000 1.344 409 N HN 0.177 nan 8.380 nan 0.000 0.593 410 F N 1.101 121.075 119.950 0.040 0.000 2.332 410 F HA 0.378 4.905 4.527 0.000 0.000 0.368 410 F C -0.265 175.585 175.800 0.083 0.000 1.110 410 F CA -0.520 57.512 58.000 0.053 0.000 1.087 410 F CB 0.364 39.381 39.000 0.028 0.000 1.235 410 F HN 0.271 nan 8.300 nan 0.000 0.470 411 E N 5.944 125.859 120.200 -0.476 0.000 2.191 411 E HA 0.430 4.781 4.350 0.000 0.000 0.274 411 E C -1.577 174.644 176.600 -0.632 0.000 0.948 411 E CA -0.834 55.253 56.400 -0.521 0.000 0.802 411 E CB 2.249 31.834 29.700 -0.192 0.000 1.137 411 E HN 0.621 nan 8.360 nan 0.000 0.397 412 Y N -1.980 117.904 120.300 -0.694 0.000 2.638 412 Y HA 0.623 5.173 4.550 0.000 0.000 0.335 412 Y C -1.591 174.102 175.900 -0.345 0.000 1.155 412 Y CA -1.308 56.513 58.100 -0.464 0.000 1.046 412 Y CB 0.708 38.922 38.460 -0.409 0.000 1.303 412 Y HN 0.159 nan 8.280 nan 0.000 0.460 413 V N 1.622 121.385 119.914 -0.251 0.000 2.444 413 V HA 0.564 4.685 4.120 0.000 0.000 0.294 413 V C -0.534 175.372 176.094 -0.314 0.000 1.022 413 V CA -0.679 61.298 62.300 -0.539 0.000 0.850 413 V CB 1.372 32.599 31.823 -0.994 0.000 0.992 413 V HN 0.822 nan 8.190 nan 0.000 0.426 414 S N 4.621 120.179 115.700 -0.235 0.000 2.520 414 S HA 0.638 5.108 4.470 0.000 0.000 0.324 414 S C -0.687 173.828 174.600 -0.141 0.000 1.069 414 S CA -0.444 57.733 58.200 -0.038 0.000 1.121 414 S CB -0.058 63.225 63.200 0.139 0.000 0.971 414 S HN 0.424 nan 8.310 nan 0.000 0.463 415 F N 5.093 125.045 119.950 0.003 0.000 2.438 415 F HA 0.361 4.888 4.527 0.000 0.000 0.360 415 F C 1.129 176.924 175.800 -0.008 0.000 1.118 415 F CA -0.389 57.604 58.000 -0.011 0.000 1.164 415 F CB 0.603 39.588 39.000 -0.024 0.000 1.131 415 F HN 0.201 nan 8.300 nan 0.000 0.527 416 K N 1.194 121.675 120.400 0.134 0.000 2.123 416 K HA 0.400 4.720 4.320 0.000 0.000 0.248 416 K C 0.141 176.783 176.600 0.069 0.000 0.969 416 K CA -0.604 55.730 56.287 0.078 0.000 0.882 416 K CB 1.401 33.926 32.500 0.043 0.000 1.080 416 K HN 0.524 nan 8.250 nan 0.000 0.441 417 T N -0.501 114.076 114.554 0.039 0.000 3.400 417 T HA 0.296 4.646 4.350 0.000 0.000 0.362 417 T C -0.162 174.546 174.700 0.013 0.000 1.823 417 T CA -0.735 61.379 62.100 0.024 0.000 1.374 417 T CB -0.606 68.266 68.868 0.008 0.000 1.130 417 T HN 0.509 nan 8.240 nan 0.000 0.744 418 N N 1.910 120.619 118.700 0.015 0.000 4.251 418 N HA -0.011 4.729 4.740 0.000 0.000 0.189 418 N C -0.220 175.292 175.510 0.004 0.000 1.037 418 N CA -0.299 52.754 53.050 0.006 0.000 1.139 418 N CB 1.771 40.262 38.487 0.008 0.000 1.614 418 N HN 0.559 nan 8.380 nan 0.000 0.802 419 D N 0.409 120.805 120.400 -0.006 0.000 2.312 419 D HA -0.076 4.564 4.640 0.000 0.000 0.211 419 D C 0.220 176.514 176.300 -0.010 0.000 0.964 419 D CA 0.814 54.807 54.000 -0.012 0.000 0.877 419 D CB 0.100 40.884 40.800 -0.028 0.000 0.924 419 D HN 0.489 nan 8.370 nan 0.000 0.515 420 T N -0.484 114.065 114.554 -0.009 0.000 3.401 420 T HA 0.347 4.697 4.350 0.000 0.000 0.341 420 T C -2.640 172.055 174.700 -0.008 0.000 1.674 420 T CA -1.547 60.547 62.100 -0.010 0.000 1.600 420 T CB 1.506 70.368 68.868 -0.010 0.000 0.974 420 T HN -0.063 nan 8.240 nan 0.000 0.672 421 P HA 0.447 nan 4.420 nan 0.000 0.274 421 P C -0.725 176.565 177.300 -0.017 0.000 1.237 421 P CA -0.604 62.493 63.100 -0.005 0.000 0.793 421 P CB 0.998 32.697 31.700 -0.003 0.000 0.977 422 M N 2.627 122.221 119.600 -0.010 0.000 2.204 422 M HA 0.432 4.912 4.480 0.000 0.000 0.293 422 M C 0.036 176.308 176.300 -0.046 0.000 0.994 422 M CA -0.782 54.501 55.300 -0.029 0.000 0.925 422 M CB 1.957 34.547 32.600 -0.016 0.000 1.577 422 M HN 0.263 nan 8.290 nan 0.000 0.439 423 I N -0.354 120.169 120.570 -0.079 0.000 2.460 423 I HA 0.921 5.091 4.170 0.000 0.000 0.298 423 I C 0.107 176.117 176.117 -0.179 0.000 0.989 423 I CA -0.660 60.583 61.300 -0.095 0.000 1.173 423 I CB 1.748 39.703 38.000 -0.075 0.000 1.338 423 I HN 0.719 nan 8.210 nan 0.000 0.456 424 G N 3.774 112.350 108.800 -0.374 0.000 2.588 424 G HA2 0.438 4.399 3.960 0.000 0.000 0.312 424 G HA3 0.438 4.399 3.960 0.000 0.000 0.312 424 G C -0.409 174.364 174.900 -0.212 0.000 1.257 424 G CA -0.340 44.490 45.100 -0.451 0.000 0.994 424 G HN 0.655 nan 8.290 nan 0.000 0.498 425 T N 2.624 117.159 114.554 -0.032 0.000 2.851 425 T HA 0.104 4.454 4.350 0.000 0.000 0.298 425 T C 1.149 175.898 174.700 0.082 0.000 0.977 425 T CA -0.005 62.139 62.100 0.072 0.000 1.126 425 T CB 1.152 70.069 68.868 0.081 0.000 0.916 425 T HN 0.191 nan 8.240 nan 0.000 0.529 426 L N 3.149 124.445 121.223 0.121 0.000 2.592 426 L HA 0.473 4.813 4.340 0.000 0.000 0.227 426 L C 0.896 177.812 176.870 0.077 0.000 1.127 426 L CA 0.404 55.319 54.840 0.124 0.000 0.884 426 L CB -0.239 41.913 42.059 0.155 0.000 1.065 426 L HN 0.746 nan 8.230 nan 0.000 0.457 427 A N -1.648 121.205 122.820 0.056 0.000 2.517 427 A HA 0.737 5.057 4.320 0.000 0.000 0.297 427 A C -0.094 177.508 177.584 0.030 0.000 1.050 427 A CA -0.005 52.048 52.037 0.027 0.000 0.694 427 A CB 0.926 19.933 19.000 0.011 0.000 1.277 427 A HN 0.265 nan 8.150 nan 0.000 0.400 428 G N -0.322 108.494 108.800 0.026 0.000 2.515 428 G HA2 0.471 4.431 3.960 0.000 0.000 0.686 428 G HA3 0.471 4.431 3.960 0.000 0.000 0.686 428 G C 0.883 175.800 174.900 0.028 0.000 1.274 428 G CA 0.507 45.629 45.100 0.037 0.000 0.874 428 G HN 2.273 nan 8.290 nan 0.000 0.631 429 A N 0.216 123.047 122.820 0.019 0.000 1.920 429 A HA -0.281 4.039 4.320 0.000 0.000 0.229 429 A C 1.756 179.352 177.584 0.019 0.000 1.516 429 A CA 2.591 54.633 52.037 0.007 0.000 0.714 429 A CB -0.500 18.510 19.000 0.016 0.000 0.845 429 A HN 1.044 nan 8.150 nan 0.000 0.493 430 N N -0.012 118.710 118.700 0.036 0.000 2.380 430 N HA 0.136 4.876 4.740 0.000 0.000 0.255 430 N C 0.033 175.564 175.510 0.036 0.000 1.158 430 N CA 0.464 53.533 53.050 0.032 0.000 0.878 430 N CB 0.178 38.685 38.487 0.033 0.000 1.138 430 N HN 0.681 nan 8.380 nan 0.000 0.509 431 S N -0.316 115.408 115.700 0.040 0.000 2.606 431 S HA 0.109 4.579 4.470 0.000 0.000 0.257 431 S C 1.317 175.951 174.600 0.056 0.000 1.327 431 S CA -0.410 57.820 58.200 0.049 0.000 0.984 431 S CB 0.909 64.140 63.200 0.052 0.000 0.941 431 S HN 0.009 nan 8.310 nan 0.000 0.576 432 L N 0.056 121.325 121.223 0.077 0.000 2.341 432 L HA 0.260 4.600 4.340 0.000 0.000 0.214 432 L C 2.079 179.013 176.870 0.108 0.000 1.115 432 L CA 1.032 55.929 54.840 0.095 0.000 0.820 432 L CB -1.122 41.017 42.059 0.133 0.000 0.944 432 L HN 0.707 nan 8.230 nan 0.000 0.452 433 L N -1.350 119.942 121.223 0.116 0.000 2.209 433 L HA -0.099 4.241 4.340 0.000 0.000 0.207 433 L C 2.130 179.056 176.870 0.092 0.000 1.094 433 L CA 0.718 55.640 54.840 0.138 0.000 0.790 433 L CB -0.446 41.693 42.059 0.134 0.000 0.932 433 L HN 0.402 nan 8.230 nan 0.000 0.447 434 N N 0.506 119.243 118.700 0.061 0.000 2.188 434 N HA -0.124 4.616 4.740 0.000 0.000 0.184 434 N C 1.550 177.084 175.510 0.040 0.000 1.018 434 N CA 1.211 54.285 53.050 0.040 0.000 0.858 434 N CB 0.173 38.676 38.487 0.028 0.000 0.989 434 N HN 0.235 nan 8.380 nan 0.000 0.426 435 A N 0.673 123.520 122.820 0.046 0.000 2.259 435 A HA 0.173 4.493 4.320 0.000 0.000 0.208 435 A C 0.663 178.274 177.584 0.045 0.000 1.201 435 A CA 0.016 52.077 52.037 0.040 0.000 0.824 435 A CB -0.074 18.950 19.000 0.039 0.000 0.838 435 A HN 0.151 nan 8.150 nan 0.000 0.485 436 L N 0.736 121.992 121.223 0.056 0.000 2.312 436 L HA 0.305 4.645 4.340 0.000 0.000 0.281 436 L C -2.283 174.616 176.870 0.048 0.000 1.070 436 L CA -2.306 52.568 54.840 0.056 0.000 0.805 436 L CB 1.164 43.270 42.059 0.078 0.000 1.174 436 L HN -0.007 nan 8.230 nan 0.000 0.434 437 P HA -0.144 nan 4.420 nan 0.000 0.257 437 P C 0.475 177.800 177.300 0.041 0.000 1.153 437 P CA 0.485 63.607 63.100 0.037 0.000 0.762 437 P CB 0.357 32.079 31.700 0.036 0.000 0.743 438 E N 2.513 122.734 120.200 0.034 0.000 2.333 438 E HA -0.277 4.073 4.350 0.000 0.000 0.200 438 E C 1.248 177.860 176.600 0.020 0.000 1.010 438 E CA 1.142 57.560 56.400 0.029 0.000 0.841 438 E CB 0.213 29.925 29.700 0.020 0.000 0.757 438 E HN 0.534 nan 8.360 nan 0.000 0.508 439 E N -0.763 119.458 120.200 0.035 0.000 2.102 439 E HA -0.109 4.242 4.350 0.000 0.000 0.190 439 E C 2.143 178.786 176.600 0.072 0.000 0.971 439 E CA 0.881 57.313 56.400 0.054 0.000 0.821 439 E CB 0.356 30.117 29.700 0.102 0.000 0.777 439 E HN 0.254 nan 8.360 nan 0.000 0.460 440 V N -0.220 119.738 119.914 0.073 0.000 2.626 440 V HA -0.137 3.983 4.120 0.000 0.000 0.252 440 V C 2.187 178.277 176.094 -0.007 0.000 1.067 440 V CA 1.220 63.557 62.300 0.062 0.000 1.081 440 V CB -0.510 31.333 31.823 0.033 0.000 0.686 440 V HN 0.247 nan 8.190 nan 0.000 0.468 441 I N -0.071 120.513 120.570 0.023 0.000 2.394 441 I HA -0.217 3.954 4.170 0.000 0.000 0.251 441 I C 2.749 178.917 176.117 0.085 0.000 1.136 441 I CA 1.499 62.864 61.300 0.107 0.000 1.425 441 I CB 0.017 38.130 38.000 0.188 0.000 1.079 441 I HN 0.382 nan 8.210 nan 0.000 0.425 442 Q N -0.297 119.458 119.800 -0.075 0.000 2.016 442 Q HA -0.245 4.096 4.340 0.000 0.000 0.200 442 Q C 1.865 177.640 176.000 -0.375 0.000 0.978 442 Q CA 2.002 57.656 55.803 -0.247 0.000 0.833 442 Q CB -0.189 28.265 28.738 -0.473 0.000 0.895 442 Q HN 0.664 nan 8.270 nan 0.000 0.427 443 H N -1.131 117.936 119.070 -0.005 0.000 2.547 443 H HA -0.010 4.546 4.556 0.000 0.000 0.272 443 H C 2.121 177.396 175.328 -0.088 0.000 0.989 443 H CA 1.435 57.463 56.048 -0.033 0.000 1.214 443 H CB 0.256 29.999 29.762 -0.032 0.000 1.389 443 H HN 0.337 nan 8.280 nan 0.000 0.577 444 T N -2.524 111.949 114.554 -0.135 0.000 3.031 444 T HA -0.031 4.319 4.350 0.000 0.000 0.254 444 T C 1.285 175.745 174.700 -0.400 0.000 1.060 444 T CA 0.404 62.318 62.100 -0.311 0.000 1.135 444 T CB -0.130 68.430 68.868 -0.513 0.000 0.896 444 T HN 0.116 nan 8.240 nan 0.000 0.472 445 F N 1.875 121.819 119.950 -0.010 0.000 2.746 445 F HA 0.396 4.923 4.527 0.000 0.000 0.297 445 F C 0.873 176.660 175.800 -0.022 0.000 1.113 445 F CA -0.899 57.092 58.000 -0.016 0.000 1.367 445 F CB -0.772 38.215 39.000 -0.022 0.000 1.111 445 F HN 0.228 nan 8.300 nan 0.000 0.590 446 N N 1.209 119.965 118.700 0.095 0.000 2.688 446 N HA -0.184 4.556 4.740 0.000 0.000 0.261 446 N C -1.504 174.033 175.510 0.045 0.000 1.116 446 N CA 0.233 53.313 53.050 0.050 0.000 0.689 446 N CB -1.217 37.306 38.487 0.059 0.000 0.882 446 N HN 0.258 nan 8.380 nan 0.000 0.554 447 L N 0.006 121.234 121.223 0.008 0.000 2.327 447 L HA 0.613 4.954 4.340 0.000 0.000 0.258 447 L C 0.449 177.295 176.870 -0.040 0.000 1.024 447 L CA -1.319 53.521 54.840 0.001 0.000 0.825 447 L CB 1.453 43.529 42.059 0.028 0.000 1.386 447 L HN 0.022 nan 8.230 nan 0.000 0.417 448 K N -0.180 120.207 120.400 -0.022 0.000 2.126 448 K HA 0.218 4.538 4.320 0.000 0.000 0.257 448 K C 0.796 177.382 176.600 -0.025 0.000 1.007 448 K CA -0.114 56.160 56.287 -0.022 0.000 0.928 448 K CB 1.239 33.733 32.500 -0.011 0.000 1.013 448 K HN 0.466 nan 8.250 nan 0.000 0.473 449 S N 0.634 116.321 115.700 -0.021 0.000 2.440 449 S HA -0.179 4.292 4.470 0.000 0.000 0.238 449 S C 1.502 176.095 174.600 -0.010 0.000 1.010 449 S CA 1.299 59.490 58.200 -0.015 0.000 0.972 449 S CB -0.033 63.164 63.200 -0.005 0.000 0.774 449 S HN 0.602 nan 8.310 nan 0.000 0.501 450 Q N 0.347 120.140 119.800 -0.011 0.000 2.123 450 Q HA -0.032 4.308 4.340 0.000 0.000 0.196 450 Q C 1.989 177.979 176.000 -0.016 0.000 0.958 450 Q CA 1.108 56.904 55.803 -0.012 0.000 0.841 450 Q CB -0.324 28.408 28.738 -0.010 0.000 0.915 450 Q HN 0.663 nan 8.270 nan 0.000 0.455 451 Q N 0.160 119.949 119.800 -0.018 0.000 2.050 451 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 451 Q C 2.098 178.082 176.000 -0.027 0.000 0.980 451 Q CA 1.469 57.258 55.803 -0.024 0.000 0.840 451 Q CB -0.208 28.516 28.738 -0.023 0.000 0.898 451 Q HN 0.466 nan 8.270 nan 0.000 0.424 452 A N 1.309 124.120 122.820 -0.014 0.000 2.024 452 A HA -0.207 4.113 4.320 0.000 0.000 0.220 452 A C 1.952 179.532 177.584 -0.007 0.000 1.164 452 A CA 1.235 53.272 52.037 -0.001 0.000 0.643 452 A CB -0.362 18.643 19.000 0.009 0.000 0.806 452 A HN 0.212 nan 8.150 nan 0.000 0.451 453 R N -0.933 119.560 120.500 -0.012 0.000 2.119 453 R HA -0.059 4.281 4.340 0.000 0.000 0.222 453 R C 2.311 178.597 176.300 -0.023 0.000 1.088 453 R CA 1.205 57.296 56.100 -0.014 0.000 0.984 453 R CB -0.223 30.069 30.300 -0.013 0.000 0.884 453 R HN 0.692 nan 8.270 nan 0.000 0.447 454 Q N 0.549 120.331 119.800 -0.030 0.000 2.020 454 Q HA -0.053 4.287 4.340 0.000 0.000 0.198 454 Q C 2.223 178.195 176.000 -0.047 0.000 0.974 454 Q CA 1.043 56.823 55.803 -0.038 0.000 0.829 454 Q CB -0.006 28.709 28.738 -0.039 0.000 0.894 454 Q HN 0.317 nan 8.270 nan 0.000 0.433 455 I N 0.943 121.477 120.570 -0.059 0.000 2.315 455 I HA -0.300 3.870 4.170 0.000 0.000 0.251 455 I C 1.739 177.827 176.117 -0.049 0.000 1.125 455 I CA 1.384 62.636 61.300 -0.081 0.000 1.392 455 I CB -0.049 37.874 38.000 -0.129 0.000 1.065 455 I HN 0.163 nan 8.210 nan 0.000 0.424 456 K N -0.161 120.223 120.400 -0.028 0.000 2.393 456 K HA 0.078 4.399 4.320 0.000 0.000 0.193 456 K C 1.005 177.590 176.600 -0.024 0.000 1.026 456 K CA 0.310 56.589 56.287 -0.013 0.000 1.064 456 K CB 0.298 32.800 32.500 0.002 0.000 0.833 456 K HN 0.344 nan 8.250 nan 0.000 0.521 457 N N -0.214 118.464 118.700 -0.036 0.000 2.149 457 N HA 0.026 4.766 4.740 0.000 0.000 0.229 457 N C 0.705 176.174 175.510 -0.067 0.000 1.284 457 N CA 0.075 53.095 53.050 -0.050 0.000 0.864 457 N CB 0.360 38.821 38.487 -0.043 0.000 1.169 457 N HN 0.007 nan 8.380 nan 0.000 0.478 458 N N 1.647 120.313 118.700 -0.056 0.000 2.258 458 N HA -0.112 4.628 4.740 0.000 0.000 0.187 458 N C 0.308 175.780 175.510 -0.063 0.000 1.012 458 N CA 1.095 54.112 53.050 -0.054 0.000 0.870 458 N CB -0.217 38.246 38.487 -0.040 0.000 0.977 458 N HN 0.227 nan 8.380 nan 0.000 0.434 459 N N 0.444 119.105 118.700 -0.064 0.000 2.558 459 N HA 0.175 4.915 4.740 0.000 0.000 0.242 459 N C -2.153 173.258 175.510 -0.165 0.000 0.979 459 N CA -1.960 51.056 53.050 -0.057 0.000 0.931 459 N CB 1.391 39.893 38.487 0.026 0.000 1.122 459 N HN -0.002 nan 8.380 nan 0.000 0.508 460 P HA 0.046 nan 4.420 nan 0.000 0.237 460 P C -0.324 176.706 177.300 -0.451 0.000 1.178 460 P CA 0.317 63.132 63.100 -0.474 0.000 0.766 460 P CB 0.019 31.359 31.700 -0.601 0.000 0.876 461 F N 0.868 120.816 119.950 -0.003 0.000 2.384 461 F HA 0.395 4.922 4.527 0.000 0.000 0.338 461 F C 1.251 177.062 175.800 0.018 0.000 1.103 461 F CA -0.921 57.081 58.000 0.004 0.000 1.157 461 F CB 0.511 39.507 39.000 -0.007 0.000 1.167 461 F HN -0.358 nan 8.300 nan 0.000 0.529 462 K N 3.175 123.721 120.400 0.242 0.000 2.183 462 K HA 0.223 4.543 4.320 0.000 0.000 0.274 462 K C 0.522 177.270 176.600 0.247 0.000 1.009 462 K CA -0.428 55.970 56.287 0.186 0.000 0.888 462 K CB 0.434 33.020 32.500 0.142 0.000 1.078 462 K HN 0.643 nan 8.250 nan 0.000 0.459 463 F N 2.089 122.066 119.950 0.046 0.000 2.570 463 F HA -0.426 4.101 4.527 0.000 0.000 0.686 463 F C -0.288 175.555 175.800 0.071 0.000 0.486 463 F CA 1.594 59.604 58.000 0.016 0.000 0.694 463 F CB -0.898 38.076 39.000 -0.042 0.000 1.595 463 F HN 0.474 nan 8.300 nan 0.000 0.263 464 L N 1.273 122.575 121.223 0.132 0.000 2.319 464 L HA 0.488 4.828 4.340 0.000 0.000 0.280 464 L C -0.124 176.717 176.870 -0.050 0.000 1.099 464 L CA -0.171 54.689 54.840 0.034 0.000 0.828 464 L CB 0.814 42.934 42.059 0.101 0.000 1.150 464 L HN 0.149 nan 8.230 nan 0.000 0.442 465 V N 7.369 127.229 119.914 -0.090 0.000 2.409 465 V HA 0.577 4.697 4.120 0.000 0.000 0.291 465 V C -2.243 173.739 176.094 -0.187 0.000 1.020 465 V CA -2.095 60.136 62.300 -0.116 0.000 0.848 465 V CB 2.239 34.058 31.823 -0.007 0.000 0.990 465 V HN 0.636 nan 8.190 nan 0.000 0.430 466 P HA 0.244 nan 4.420 nan 0.000 0.270 466 P C -2.686 174.533 177.300 -0.134 0.000 1.223 466 P CA -0.809 62.135 63.100 -0.261 0.000 0.785 466 P CB -0.160 31.312 31.700 -0.381 0.000 0.923 467 P HA 0.004 nan 4.420 nan 0.000 0.265 467 P C 0.658 177.930 177.300 -0.047 0.000 1.193 467 P CA 0.372 63.431 63.100 -0.067 0.000 0.765 467 P CB 0.219 31.885 31.700 -0.057 0.000 0.823 468 Q N 1.494 121.272 119.800 -0.037 0.000 2.449 468 Q HA -0.213 4.128 4.340 0.000 0.000 0.214 468 Q C -0.195 175.796 176.000 -0.014 0.000 0.986 468 Q CA 0.901 56.691 55.803 -0.021 0.000 0.893 468 Q CB -0.406 28.317 28.738 -0.025 0.000 0.940 468 Q HN 0.512 nan 8.270 nan 0.000 0.477 469 E N -0.100 120.089 120.200 -0.019 0.000 2.484 469 E HA -0.121 4.229 4.350 0.000 0.000 0.181 469 E C -1.256 175.337 176.600 -0.012 0.000 1.458 469 E CA 0.331 56.723 56.400 -0.013 0.000 0.667 469 E CB -0.937 28.760 29.700 -0.005 0.000 1.125 469 E HN 0.146 nan 8.360 nan 0.000 0.384 470 S N 0.000 115.691 115.700 -0.016 0.000 2.498 470 S HA 0.000 4.470 4.470 0.000 0.000 0.327 470 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 470 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517