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_B 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 0.000 175.524 175.510 0.023 0.000 1.280 10 N CA 0.000 53.062 53.050 0.020 0.000 0.885 10 N CB 0.000 38.501 38.487 0.024 0.000 1.341 11 E N -0.689 119.520 120.200 0.015 0.000 2.147 11 E HA -0.176 4.174 4.350 0.000 0.000 0.199 11 E C 0.660 177.262 176.600 0.003 0.000 1.005 11 E CA 1.364 57.769 56.400 0.010 0.000 0.810 11 E CB -0.029 29.672 29.700 0.002 0.000 0.736 11 E HN 0.393 nan 8.360 nan 0.000 0.460 12 c N 0.847 119.450 118.600 0.005 0.000 2.791 12 c HA 0.099 4.669 4.570 0.000 0.000 0.270 12 c C 1.103 175.244 174.090 0.084 0.000 1.257 12 c CA -0.537 55.792 56.329 -0.001 0.000 1.699 12 c CB -1.111 41.385 42.510 -0.024 0.000 1.904 12 c HN 0.427 nan 8.230 nan 0.000 0.603 13 Q N 1.842 121.689 119.800 0.079 0.000 2.815 13 Q HA 0.318 4.658 4.340 0.000 0.000 0.235 13 Q C -0.750 175.309 176.000 0.098 0.000 1.354 13 Q CA 0.193 56.054 55.803 0.098 0.000 0.953 13 Q CB -0.203 28.570 28.738 0.060 0.000 1.613 13 Q HN 0.610 nan 8.270 nan 0.000 0.572 14 I N 3.302 123.964 120.570 0.154 0.000 2.331 14 I HA 0.015 4.185 4.170 0.000 0.000 0.292 14 I C 1.324 177.525 176.117 0.139 0.000 0.998 14 I CA -0.347 61.035 61.300 0.136 0.000 1.267 14 I CB 1.693 39.769 38.000 0.128 0.000 1.386 14 I HN 0.625 nan 8.210 nan 0.000 0.476 15 Q N 6.092 125.949 119.800 0.095 0.000 2.020 15 Q HA 0.080 4.420 4.340 0.000 0.000 0.198 15 Q C -0.181 175.871 176.000 0.087 0.000 0.974 15 Q CA 0.851 56.699 55.803 0.075 0.000 0.829 15 Q CB 0.150 28.923 28.738 0.058 0.000 0.894 15 Q HN 0.535 nan 8.270 nan 0.000 0.433 16 K N 0.339 120.800 120.400 0.101 0.000 2.550 16 K HA 0.451 4.771 4.320 0.000 0.000 0.252 16 K C -1.411 175.273 176.600 0.140 0.000 0.943 16 K CA -0.358 56.005 56.287 0.126 0.000 0.806 16 K CB 2.385 34.950 32.500 0.108 0.000 1.289 16 K HN -0.009 nan 8.250 nan 0.000 0.435 17 L N 1.700 123.039 121.223 0.193 0.000 2.472 17 L HA 0.502 4.842 4.340 0.000 0.000 0.256 17 L C -0.480 176.545 176.870 0.258 0.000 1.111 17 L CA -0.846 54.076 54.840 0.137 0.000 0.800 17 L CB 0.890 42.954 42.059 0.009 0.000 1.286 17 L HN 0.714 nan 8.230 nan 0.000 0.479 18 N N -0.656 118.145 118.700 0.169 0.000 2.431 18 N HA 0.447 5.187 4.740 0.000 0.000 0.275 18 N C -1.187 174.436 175.510 0.187 0.000 1.091 18 N CA -0.627 52.595 53.050 0.287 0.000 0.922 18 N CB 1.561 40.173 38.487 0.208 0.000 1.666 18 N HN 0.601 nan 8.380 nan 0.000 0.484 19 A N 1.790 124.802 122.820 0.319 0.000 2.489 19 A HA 0.343 4.663 4.320 0.000 0.000 0.289 19 A C -0.145 177.583 177.584 0.241 0.000 1.216 19 A CA -0.182 51.982 52.037 0.211 0.000 0.883 19 A CB -0.813 18.370 19.000 0.305 0.000 1.110 19 A HN 0.623 nan 8.150 nan 0.000 0.523 20 L N 3.144 124.527 121.223 0.268 0.000 2.349 20 L HA 0.393 4.733 4.340 0.000 0.000 0.275 20 L C 0.702 177.945 176.870 0.623 0.000 1.115 20 L CA -0.321 54.764 54.840 0.409 0.000 0.820 20 L CB 0.917 43.288 42.059 0.520 0.000 1.135 20 L HN 0.836 nan 8.230 nan 0.000 0.445 21 K N 3.019 123.668 120.400 0.414 0.000 2.238 21 K HA 0.697 5.017 4.320 0.000 0.000 0.239 21 K C -2.728 173.699 176.600 -0.287 0.000 0.987 21 K CA -1.979 54.451 56.287 0.239 0.000 0.857 21 K CB 1.159 33.734 32.500 0.125 0.000 1.154 21 K HN 0.177 nan 8.250 nan 0.000 0.439 22 P HA -0.060 nan 4.420 nan 0.000 0.271 22 P C -0.702 176.393 177.300 -0.341 0.000 1.238 22 P CA 0.174 62.713 63.100 -0.936 0.000 0.794 22 P CB 0.518 31.642 31.700 -0.960 0.000 0.959 23 D N -1.526 118.757 120.400 -0.196 0.000 2.480 23 D HA 0.048 4.688 4.640 0.000 0.000 0.243 23 D C -0.092 176.187 176.300 -0.035 0.000 1.120 23 D CA 0.156 54.127 54.000 -0.048 0.000 0.835 23 D CB -0.179 40.657 40.800 0.060 0.000 1.204 23 D HN 0.197 nan 8.370 nan 0.000 0.513 24 N N 0.455 119.127 118.700 -0.045 0.000 2.319 24 N HA 0.465 5.205 4.740 0.000 0.000 0.305 24 N C -1.474 173.977 175.510 -0.098 0.000 1.103 24 N CA -0.468 52.539 53.050 -0.072 0.000 0.815 24 N CB 1.964 40.412 38.487 -0.065 0.000 1.288 24 N HN -0.055 nan 8.380 nan 0.000 0.493 25 R N 2.894 123.338 120.500 -0.094 0.000 2.522 25 R HA 0.496 4.836 4.340 0.000 0.000 0.283 25 R C -1.359 174.895 176.300 -0.076 0.000 1.074 25 R CA -0.466 55.586 56.100 -0.081 0.000 0.925 25 R CB 1.020 31.280 30.300 -0.067 0.000 1.205 25 R HN 0.541 nan 8.270 nan 0.000 0.436 26 I N 3.213 123.741 120.570 -0.070 0.000 2.420 26 I HA 0.204 4.374 4.170 0.000 0.000 0.282 26 I C -0.537 175.550 176.117 -0.049 0.000 1.019 26 I CA -0.656 60.602 61.300 -0.070 0.000 1.130 26 I CB 2.016 39.962 38.000 -0.089 0.000 1.262 26 I HN 0.522 nan 8.210 nan 0.000 0.454 27 E N 3.905 124.079 120.200 -0.043 0.000 2.217 27 E HA 0.180 4.530 4.350 0.000 0.000 0.279 27 E C -0.451 176.129 176.600 -0.034 0.000 1.068 27 E CA 0.219 56.602 56.400 -0.030 0.000 0.882 27 E CB 0.998 30.683 29.700 -0.025 0.000 1.039 27 E HN 0.387 nan 8.360 nan 0.000 0.418 28 S N 2.305 117.989 115.700 -0.025 0.000 2.608 28 S HA 0.057 4.527 4.470 0.000 0.000 0.291 28 S C 1.072 175.664 174.600 -0.015 0.000 1.146 28 S CA -0.680 57.502 58.200 -0.030 0.000 1.043 28 S CB 1.296 64.479 63.200 -0.028 0.000 1.037 28 S HN 0.764 nan 8.310 nan 0.000 0.520 29 E N 2.497 122.687 120.200 -0.017 0.000 2.086 29 E HA -0.217 4.133 4.350 0.000 0.000 0.205 29 E C 0.998 177.603 176.600 0.008 0.000 1.027 29 E CA 1.691 58.087 56.400 -0.006 0.000 0.830 29 E CB -0.409 29.286 29.700 -0.008 0.000 0.751 29 E HN 0.738 nan 8.360 nan 0.000 0.456 30 G N -0.519 108.292 108.800 0.019 0.000 4.098 30 G HA2 0.508 4.468 3.960 0.000 0.000 0.300 30 G HA3 0.508 4.468 3.960 0.000 0.000 0.300 30 G C -0.100 174.822 174.900 0.036 0.000 1.187 30 G CA 0.222 45.341 45.100 0.032 0.000 0.964 30 G HN 0.550 nan 8.290 nan 0.000 0.559 31 G N -0.701 108.115 108.800 0.028 0.000 2.336 31 G HA2 0.506 4.466 3.960 0.000 0.000 0.286 31 G HA3 0.506 4.466 3.960 0.000 0.000 0.286 31 G C -2.317 172.598 174.900 0.025 0.000 1.269 31 G CA -0.377 44.745 45.100 0.036 0.000 0.873 31 G HN 0.851 nan 8.290 nan 0.000 0.494 32 L N -0.931 120.313 121.223 0.034 0.000 2.469 32 L HA 0.913 5.253 4.340 0.000 0.000 0.256 32 L C -1.568 175.319 176.870 0.029 0.000 1.006 32 L CA -0.779 54.073 54.840 0.020 0.000 0.832 32 L CB 2.123 44.194 42.059 0.020 0.000 1.421 32 L HN 0.650 nan 8.230 nan 0.000 0.410 33 I N 2.179 122.752 120.570 0.005 0.000 2.512 33 I HA 0.425 4.595 4.170 0.000 0.000 0.287 33 I C -1.094 175.007 176.117 -0.027 0.000 1.069 33 I CA -0.404 60.899 61.300 0.004 0.000 1.056 33 I CB 2.107 40.100 38.000 -0.012 0.000 1.229 33 I HN 0.611 nan 8.210 nan 0.000 0.429 34 E N 4.060 124.254 120.200 -0.009 0.000 2.199 34 E HA 0.589 4.939 4.350 0.000 0.000 0.269 34 E C -0.890 175.698 176.600 -0.019 0.000 0.899 34 E CA -0.772 55.588 56.400 -0.068 0.000 0.772 34 E CB 2.434 32.059 29.700 -0.125 0.000 1.155 34 E HN 0.589 nan 8.360 nan 0.000 0.408 35 T N -0.991 113.545 114.554 -0.030 0.000 2.881 35 T HA 0.368 4.718 4.350 0.000 0.000 0.290 35 T C -0.716 174.069 174.700 0.142 0.000 1.000 35 T CA -0.885 61.305 62.100 0.151 0.000 0.978 35 T CB 0.704 69.672 68.868 0.167 0.000 0.997 35 T HN 0.373 nan 8.240 nan 0.000 0.443 36 W N 2.780 124.056 121.300 -0.040 0.000 2.272 36 W HA 0.269 4.929 4.660 -0.000 0.000 0.318 36 W C 0.930 177.189 176.519 -0.433 0.000 1.255 36 W CA -0.661 56.581 57.345 -0.173 0.000 1.200 36 W CB 0.894 30.168 29.460 -0.309 0.000 1.170 36 W HN 0.729 nan 8.180 nan 0.000 0.549 37 N N 5.662 124.275 118.700 -0.144 0.000 2.418 37 N HA -0.070 4.670 4.740 0.000 0.000 0.277 37 N C -1.175 174.050 175.510 -0.475 0.000 1.317 37 N CA -0.400 52.402 53.050 -0.413 0.000 0.922 37 N CB 1.037 39.514 38.487 -0.016 0.000 1.194 37 N HN 0.119 nan 8.380 nan 0.000 0.485 38 P HA -0.043 nan 4.420 nan 0.000 0.230 38 P C 0.041 177.251 177.300 -0.150 0.000 1.158 38 P CA 0.761 63.613 63.100 -0.413 0.000 0.769 38 P CB 0.383 31.824 31.700 -0.433 0.000 0.807 39 N N -0.158 118.470 118.700 -0.120 0.000 2.313 39 N HA 0.062 4.802 4.740 0.000 0.000 0.207 39 N C 0.408 175.952 175.510 0.057 0.000 1.141 39 N CA 0.022 53.070 53.050 -0.002 0.000 0.830 39 N CB -0.412 38.088 38.487 0.022 0.000 1.008 39 N HN 0.262 nan 8.380 nan 0.000 0.481 40 N N 0.875 119.639 118.700 0.106 0.000 2.525 40 N HA 0.024 4.764 4.740 0.000 0.000 0.271 40 N C 1.141 176.728 175.510 0.128 0.000 1.194 40 N CA -0.037 53.105 53.050 0.154 0.000 0.964 40 N CB 1.575 40.226 38.487 0.272 0.000 1.126 40 N HN 0.016 nan 8.380 nan 0.000 0.452 41 K N 2.516 122.967 120.400 0.084 0.000 2.026 41 K HA -0.094 4.226 4.320 0.000 0.000 0.208 41 K C -0.977 175.628 176.600 0.009 0.000 1.048 41 K CA 1.392 57.707 56.287 0.046 0.000 0.929 41 K CB -0.673 31.849 32.500 0.037 0.000 0.713 41 K HN 0.379 nan 8.250 nan 0.000 0.439 42 P HA -0.202 nan 4.420 nan 0.000 0.218 42 P C 0.766 177.917 177.300 -0.249 0.000 1.154 42 P CA 1.502 64.496 63.100 -0.176 0.000 0.872 42 P CB -0.002 31.559 31.700 -0.230 0.000 0.790 43 F N -0.995 118.924 119.950 -0.051 0.000 2.335 43 F HA -0.041 4.486 4.527 -0.000 0.000 0.296 43 F C 2.448 178.204 175.800 -0.072 0.000 1.091 43 F CA 1.013 58.972 58.000 -0.068 0.000 1.399 43 F CB -0.702 38.263 39.000 -0.059 0.000 1.067 43 F HN -0.126 nan 8.300 nan 0.000 0.520 44 Q N -0.885 118.976 119.800 0.102 0.000 2.119 44 Q HA -0.217 4.123 4.340 0.000 0.000 0.201 44 Q C 2.566 178.566 176.000 -0.001 0.000 0.972 44 Q CA 1.563 57.391 55.803 0.041 0.000 0.847 44 Q CB -1.257 27.499 28.738 0.030 0.000 0.903 44 Q HN 0.526 nan 8.270 nan 0.000 0.433 45 c N 0.703 119.283 118.600 -0.033 0.000 2.453 45 c HA 0.026 4.596 4.570 0.000 0.000 0.277 45 c C 2.898 176.930 174.090 -0.096 0.000 1.262 45 c CA 1.118 57.401 56.329 -0.075 0.000 1.718 45 c CB -0.977 41.458 42.510 -0.124 0.000 2.031 45 c HN 0.556 nan 8.230 nan 0.000 0.480 46 A N -0.518 122.230 122.820 -0.121 0.000 1.930 46 A HA 0.294 4.614 4.320 0.000 0.000 0.217 46 A C 1.932 179.484 177.584 -0.052 0.000 1.175 46 A CA 1.874 53.839 52.037 -0.121 0.000 0.627 46 A CB -1.325 17.564 19.000 -0.185 0.000 0.815 46 A HN 1.869 nan 8.150 nan 0.000 0.443 47 G N -1.224 107.569 108.800 -0.011 0.000 2.289 47 G HA2 0.073 4.033 3.960 0.000 0.000 0.280 47 G HA3 0.073 4.033 3.960 0.000 0.000 0.280 47 G C 0.022 174.923 174.900 0.001 0.000 1.089 47 G CA 0.649 45.746 45.100 -0.005 0.000 0.939 47 G HN 1.901 nan 8.290 nan 0.000 0.499 48 V N -3.869 116.079 119.914 0.057 0.000 3.147 48 V HA 0.999 5.119 4.120 0.000 0.000 0.306 48 V C -0.043 176.063 176.094 0.021 0.000 1.209 48 V CA -0.833 61.488 62.300 0.035 0.000 1.023 48 V CB 2.007 33.858 31.823 0.047 0.000 1.059 48 V HN 1.965 nan 8.190 nan 0.000 0.435 49 A N 3.502 126.247 122.820 -0.125 0.000 2.310 49 A HA 0.788 5.108 4.320 0.000 0.000 0.304 49 A C -0.867 176.626 177.584 -0.152 0.000 1.231 49 A CA -0.505 51.380 52.037 -0.253 0.000 0.799 49 A CB 1.002 19.756 19.000 -0.410 0.000 1.162 49 A HN 1.089 nan 8.150 nan 0.000 0.486 50 L N 3.143 124.234 121.223 -0.221 0.000 2.289 50 L HA 0.741 5.081 4.340 0.000 0.000 0.285 50 L C 0.130 177.087 176.870 0.145 0.000 1.049 50 L CA 0.062 54.812 54.840 -0.149 0.000 0.804 50 L CB 1.686 43.569 42.059 -0.294 0.000 1.195 50 L HN 0.929 nan 8.230 nan 0.000 0.428 51 S N 5.259 121.065 115.700 0.178 0.000 2.607 51 S HA 0.628 5.098 4.470 0.000 0.000 0.273 51 S C -0.988 173.767 174.600 0.259 0.000 1.148 51 S CA -0.950 57.453 58.200 0.339 0.000 0.833 51 S CB 2.414 65.750 63.200 0.227 0.000 1.130 51 S HN 0.763 nan 8.310 nan 0.000 0.470 52 R N 1.322 121.995 120.500 0.289 0.000 2.467 52 R HA 0.559 4.899 4.340 0.000 0.000 0.299 52 R C -1.349 175.035 176.300 0.141 0.000 1.120 52 R CA -0.490 55.730 56.100 0.201 0.000 0.940 52 R CB 0.364 30.847 30.300 0.305 0.000 1.161 52 R HN 0.872 nan 8.270 nan 0.000 0.506 53 C N 1.903 121.276 119.300 0.121 0.000 2.466 53 C HA 0.580 5.040 4.460 0.000 0.000 0.379 53 C C 0.628 175.685 174.990 0.111 0.000 1.251 53 C CA -0.386 58.703 59.018 0.117 0.000 2.263 53 C CB 1.202 29.035 27.740 0.154 0.000 2.511 53 C HN 0.747 nan 8.230 nan 0.000 0.573 54 T N 3.497 118.111 114.554 0.100 0.000 2.965 54 T HA 0.470 4.820 4.350 0.000 0.000 0.306 54 T C -1.031 173.721 174.700 0.087 0.000 0.991 54 T CA -0.477 61.679 62.100 0.095 0.000 1.001 54 T CB 0.047 68.967 68.868 0.086 0.000 0.984 54 T HN 0.554 nan 8.240 nan 0.000 0.446 55 L N 5.327 126.609 121.223 0.098 0.000 2.260 55 L HA 0.474 4.814 4.340 0.000 0.000 0.289 55 L C 0.755 177.654 176.870 0.048 0.000 1.057 55 L CA -0.800 54.092 54.840 0.087 0.000 0.811 55 L CB 0.745 42.876 42.059 0.120 0.000 1.184 55 L HN 0.697 nan 8.230 nan 0.000 0.429 56 N N 1.988 120.708 118.700 0.033 0.000 2.366 56 N HA 0.250 4.990 4.740 0.000 0.000 0.277 56 N C 0.119 175.619 175.510 -0.017 0.000 1.275 56 N CA -0.710 52.349 53.050 0.014 0.000 0.964 56 N CB 0.598 39.097 38.487 0.020 0.000 1.167 56 N HN 0.459 nan 8.380 nan 0.000 0.568 57 R N 0.838 121.325 120.500 -0.021 0.000 2.585 57 R HA -0.099 4.241 4.340 0.000 0.000 0.275 57 R C -0.338 175.943 176.300 -0.031 0.000 1.018 57 R CA 0.506 56.580 56.100 -0.044 0.000 1.072 57 R CB -0.213 30.076 30.300 -0.018 0.000 0.953 57 R HN 0.700 nan 8.270 nan 0.000 0.419 58 N N 0.332 118.975 118.700 -0.094 0.000 2.778 58 N HA -0.257 4.483 4.740 0.000 0.000 0.249 58 N C -1.037 174.562 175.510 0.149 0.000 1.069 58 N CA 1.071 54.144 53.050 0.039 0.000 0.831 58 N CB -0.774 37.803 38.487 0.150 0.000 1.142 58 N HN 0.727 nan 8.380 nan 0.000 0.573 59 A N 0.159 122.985 122.820 0.009 0.000 2.371 59 A HA 0.572 4.892 4.320 0.000 0.000 0.257 59 A C 0.162 177.902 177.584 0.260 0.000 1.089 59 A CA -0.028 52.079 52.037 0.118 0.000 0.794 59 A CB 0.572 19.616 19.000 0.073 0.000 1.029 59 A HN 0.267 nan 8.150 nan 0.000 0.488 60 L N 1.648 123.063 121.223 0.320 0.000 2.362 60 L HA 0.577 4.917 4.340 0.000 0.000 0.271 60 L C -0.069 176.963 176.870 0.271 0.000 1.002 60 L CA -0.680 54.406 54.840 0.409 0.000 0.818 60 L CB 1.748 43.984 42.059 0.295 0.000 1.298 60 L HN 0.876 nan 8.230 nan 0.000 0.420 61 R N 4.247 124.935 120.500 0.313 0.000 2.310 61 R HA 0.398 4.738 4.340 0.000 0.000 0.324 61 R C -0.572 175.837 176.300 0.181 0.000 0.955 61 R CA -0.688 55.536 56.100 0.207 0.000 0.830 61 R CB 1.021 31.450 30.300 0.215 0.000 1.154 61 R HN 0.650 nan 8.270 nan 0.000 0.458 62 R N 4.254 124.829 120.500 0.125 0.000 2.623 62 R HA 0.069 4.409 4.340 0.000 0.000 0.271 62 R C -2.179 174.199 176.300 0.131 0.000 1.043 62 R CA -1.327 54.844 56.100 0.118 0.000 1.083 62 R CB 0.100 30.442 30.300 0.070 0.000 0.974 62 R HN 0.380 nan 8.270 nan 0.000 0.436 63 P HA -0.044 nan 4.420 nan 0.000 0.264 63 P C -0.711 176.592 177.300 0.006 0.000 1.193 63 P CA 0.511 63.647 63.100 0.061 0.000 0.763 63 P CB 0.872 32.663 31.700 0.152 0.000 0.810 64 S N 2.417 117.977 115.700 -0.233 0.000 2.638 64 S HA 0.863 5.333 4.470 0.000 0.000 0.274 64 S C -1.489 173.050 174.600 -0.102 0.000 1.157 64 S CA -0.772 57.234 58.200 -0.322 0.000 0.826 64 S CB 1.506 64.237 63.200 -0.781 0.000 1.139 64 S HN 0.482 nan 8.310 nan 0.000 0.474 65 Y N -1.876 118.402 120.300 -0.036 0.000 2.624 65 Y HA 0.820 5.370 4.550 0.000 0.000 0.334 65 Y C -0.764 175.230 175.900 0.157 0.000 1.155 65 Y CA -0.709 57.456 58.100 0.108 0.000 1.046 65 Y CB 0.952 39.445 38.460 0.055 0.000 1.316 65 Y HN 1.030 nan 8.280 nan 0.000 0.457 66 T N -1.435 113.303 114.554 0.306 0.000 2.901 66 T HA 0.365 4.715 4.350 0.000 0.000 0.293 66 T C -0.609 174.187 174.700 0.160 0.000 1.084 66 T CA -1.161 61.075 62.100 0.226 0.000 1.008 66 T CB 1.521 70.504 68.868 0.192 0.000 1.170 66 T HN 0.821 nan 8.240 nan 0.000 0.509 67 N N 0.545 119.311 118.700 0.110 0.000 3.111 67 N HA 0.393 5.133 4.740 0.000 0.000 0.302 67 N C 0.321 175.858 175.510 0.046 0.000 1.317 67 N CA -0.495 52.588 53.050 0.054 0.000 1.151 67 N CB -0.025 38.500 38.487 0.062 0.000 1.456 67 N HN 1.071 nan 8.380 nan 0.000 0.547 68 G N 0.553 109.387 108.800 0.056 0.000 2.377 68 G HA2 0.238 4.198 3.960 0.000 0.000 0.297 68 G HA3 0.238 4.198 3.960 0.000 0.000 0.297 68 G C -3.550 171.377 174.900 0.044 0.000 1.547 68 G CA -0.900 44.220 45.100 0.034 0.000 0.833 68 G HN -0.045 nan 8.290 nan 0.000 0.583 69 P HA 0.294 nan 4.420 nan 0.000 0.281 69 P C -0.354 176.941 177.300 -0.010 0.000 1.286 69 P CA 0.061 63.175 63.100 0.023 0.000 0.772 69 P CB 1.155 32.867 31.700 0.020 0.000 0.862 70 Q N 2.246 122.036 119.800 -0.017 0.000 2.215 70 Q HA 0.430 4.770 4.340 0.000 0.000 0.256 70 Q C -0.677 175.264 176.000 -0.099 0.000 0.972 70 Q CA -0.682 55.083 55.803 -0.065 0.000 0.889 70 Q CB 1.261 29.964 28.738 -0.057 0.000 1.281 70 Q HN 0.337 nan 8.270 nan 0.000 0.456 71 E N 3.023 123.147 120.200 -0.126 0.000 2.378 71 E HA 0.284 4.634 4.350 0.000 0.000 0.282 71 E C -1.490 175.061 176.600 -0.081 0.000 0.910 71 E CA -0.232 56.124 56.400 -0.072 0.000 0.816 71 E CB 0.797 30.508 29.700 0.019 0.000 1.359 71 E HN 0.569 nan 8.360 nan 0.000 0.397 72 I N 3.741 124.221 120.570 -0.149 0.000 2.428 72 I HA 0.336 4.506 4.170 0.000 0.000 0.296 72 I C -0.692 175.438 176.117 0.021 0.000 0.985 72 I CA -0.989 60.217 61.300 -0.157 0.000 1.260 72 I CB 0.890 38.632 38.000 -0.430 0.000 1.389 72 I HN 0.522 nan 8.210 nan 0.000 0.484 73 Y N 6.166 126.455 120.300 -0.017 0.000 2.391 73 Y HA 0.570 5.120 4.550 0.000 0.000 0.341 73 Y C -0.911 174.970 175.900 -0.032 0.000 0.965 73 Y CA -0.918 57.193 58.100 0.018 0.000 1.067 73 Y CB 1.416 39.965 38.460 0.149 0.000 1.199 73 Y HN 0.395 nan 8.280 nan 0.000 0.450 74 I N 6.502 126.637 120.570 -0.725 0.000 2.291 74 I HA 0.164 4.334 4.170 0.000 0.000 0.290 74 I C 1.210 176.921 176.117 -0.677 0.000 1.050 74 I CA 0.289 61.285 61.300 -0.507 0.000 1.245 74 I CB 1.362 39.199 38.000 -0.272 0.000 1.405 74 I HN 0.797 nan 8.210 nan 0.000 0.478 75 Q N 5.978 125.631 119.800 -0.244 0.000 2.020 75 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 75 Q C 0.225 176.212 176.000 -0.023 0.000 0.982 75 Q CA 1.412 57.225 55.803 0.016 0.000 0.838 75 Q CB 0.350 29.233 28.738 0.241 0.000 0.899 75 Q HN 0.774 nan 8.270 nan 0.000 0.423 76 Q N -2.311 117.488 119.800 -0.001 0.000 2.482 76 Q HA 0.600 4.940 4.340 0.000 0.000 0.286 76 Q C -0.768 175.247 176.000 0.025 0.000 1.007 76 Q CA -0.589 55.216 55.803 0.003 0.000 0.801 76 Q CB 2.126 30.884 28.738 0.033 0.000 1.455 76 Q HN 0.239 nan 8.270 nan 0.000 0.398 77 G N 0.930 109.724 108.800 -0.009 0.000 2.408 77 G HA2 0.075 4.035 3.960 0.000 0.000 0.682 77 G HA3 0.075 4.035 3.960 0.000 0.000 0.682 77 G C -1.744 173.069 174.900 -0.145 0.000 1.303 77 G CA -0.665 44.414 45.100 -0.035 0.000 0.966 77 G HN 0.636 nan 8.290 nan 0.000 0.560 78 K N -0.821 119.402 120.400 -0.295 0.000 2.532 78 K HA 0.781 5.101 4.320 0.000 0.000 0.265 78 K C 0.136 176.281 176.600 -0.758 0.000 0.948 78 K CA -0.127 55.844 56.287 -0.528 0.000 0.842 78 K CB 2.349 34.672 32.500 -0.294 0.000 1.392 78 K HN 1.960 nan 8.250 nan 0.000 0.436 79 G N 0.881 109.043 108.800 -1.064 0.000 2.323 79 G HA2 0.359 4.319 3.960 0.000 0.000 0.291 79 G HA3 0.359 4.319 3.960 0.000 0.000 0.291 79 G C -1.896 172.775 174.900 -0.382 0.000 1.278 79 G CA -0.846 43.849 45.100 -0.674 0.000 0.860 79 G HN 0.649 nan 8.290 nan 0.000 0.504 80 I N -1.820 118.861 120.570 0.185 0.000 2.545 80 I HA 0.900 5.070 4.170 0.000 0.000 0.292 80 I C -0.942 175.411 176.117 0.394 0.000 1.040 80 I CA -1.265 60.238 61.300 0.338 0.000 1.068 80 I CB 2.174 40.313 38.000 0.231 0.000 1.251 80 I HN 0.704 nan 8.210 nan 0.000 0.424 81 F N 3.615 123.616 119.950 0.084 0.000 2.546 81 F HA 0.989 5.516 4.527 0.000 0.000 0.320 81 F C -0.373 175.133 175.800 -0.489 0.000 1.076 81 F CA -0.847 56.999 58.000 -0.256 0.000 0.928 81 F CB 1.870 40.799 39.000 -0.118 0.000 1.189 81 F HN 0.676 nan 8.300 nan 0.000 0.465 82 G N 4.156 112.139 108.800 -1.361 0.000 2.643 82 G HA2 0.593 4.553 3.960 0.000 0.000 0.305 82 G HA3 0.593 4.553 3.960 0.000 0.000 0.305 82 G C -1.797 172.856 174.900 -0.411 0.000 1.387 82 G CA -1.075 43.428 45.100 -0.995 0.000 0.982 82 G HN 0.725 nan 8.290 nan 0.000 0.501 83 M N 2.549 122.081 119.600 -0.114 0.000 2.181 83 M HA 0.376 4.856 4.480 0.000 0.000 0.323 83 M C -0.387 176.045 176.300 0.220 0.000 1.004 83 M CA -0.493 54.901 55.300 0.157 0.000 0.941 83 M CB 2.331 35.041 32.600 0.182 0.000 1.579 83 M HN 0.340 nan 8.290 nan 0.000 0.427 84 I N 3.526 124.250 120.570 0.258 0.000 2.206 84 I HA 0.155 4.325 4.170 0.000 0.000 0.292 84 I C -0.514 175.711 176.117 0.180 0.000 1.156 84 I CA -0.439 60.993 61.300 0.219 0.000 1.356 84 I CB -0.714 37.409 38.000 0.204 0.000 1.494 84 I HN 0.562 nan 8.210 nan 0.000 0.601 85 Y N 6.370 126.723 120.300 0.088 0.000 2.425 85 Y HA 0.212 4.762 4.550 -0.000 0.000 0.331 85 Y C -1.554 174.372 175.900 0.044 0.000 1.157 85 Y CA -1.197 56.938 58.100 0.057 0.000 1.372 85 Y CB 0.558 39.044 38.460 0.043 0.000 1.253 85 Y HN 0.379 nan 8.280 nan 0.000 0.536 111 H N -1.091 117.991 119.070 0.019 0.000 2.868 111 H HA 0.406 4.962 4.556 0.000 0.000 0.278 111 H C -1.056 174.299 175.328 0.044 0.000 1.454 111 H CA -0.774 55.296 56.048 0.038 0.000 1.145 111 H CB 0.259 30.046 29.762 0.041 0.000 1.808 111 H HN -0.092 nan 8.280 nan 0.000 0.500 112 Q N 0.251 120.245 119.800 0.323 0.000 2.407 112 Q HA 0.233 4.573 4.340 0.000 0.000 0.214 112 Q C -0.180 175.938 176.000 0.197 0.000 1.043 112 Q CA -0.976 54.956 55.803 0.214 0.000 0.983 112 Q CB 0.775 29.619 28.738 0.178 0.000 1.211 112 Q HN 0.372 nan 8.270 nan 0.000 0.564 113 K N 1.881 122.308 120.400 0.044 0.000 2.402 113 K HA 0.111 4.431 4.320 0.000 0.000 0.285 113 K C -0.622 175.740 176.600 -0.398 0.000 1.054 113 K CA 0.253 56.437 56.287 -0.172 0.000 1.001 113 K CB -0.059 32.297 32.500 -0.240 0.000 0.946 113 K HN 0.430 nan 8.250 nan 0.000 0.473 114 I N 4.735 125.070 120.570 -0.392 0.000 2.428 114 I HA 0.181 4.351 4.170 0.000 0.000 0.296 114 I C -0.448 175.293 176.117 -0.626 0.000 0.985 114 I CA -0.840 60.215 61.300 -0.409 0.000 1.260 114 I CB 0.702 38.626 38.000 -0.127 0.000 1.389 114 I HN 0.422 nan 8.210 nan 0.000 0.484 115 Y N 3.037 123.170 120.300 -0.279 0.000 2.429 115 Y HA 0.361 4.911 4.550 0.000 0.000 0.342 115 Y C -0.318 175.673 175.900 0.152 0.000 1.004 115 Y CA -0.972 57.102 58.100 -0.044 0.000 1.075 115 Y CB 1.190 39.678 38.460 0.046 0.000 1.214 115 Y HN 0.459 nan 8.280 nan 0.000 0.455 116 N N 2.859 121.738 118.700 0.297 0.000 2.426 116 N HA 0.466 5.206 4.740 0.000 0.000 0.275 116 N C -1.250 174.432 175.510 0.286 0.000 1.019 116 N CA -0.636 52.557 53.050 0.238 0.000 0.941 116 N CB 0.930 39.470 38.487 0.088 0.000 1.123 116 N HN 0.493 nan 8.380 nan 0.000 0.486 117 F N -0.536 119.482 119.950 0.113 0.000 2.523 117 F HA 0.823 5.350 4.527 0.000 0.000 0.329 117 F C -0.212 175.566 175.800 -0.037 0.000 1.061 117 F CA -1.164 56.842 58.000 0.010 0.000 0.967 117 F CB 1.309 40.274 39.000 -0.057 0.000 1.218 117 F HN 0.202 nan 8.300 nan 0.000 0.480 118 R N -0.132 120.385 120.500 0.029 0.000 2.869 118 R HA 0.328 4.668 4.340 0.000 0.000 0.263 118 R C -1.198 175.088 176.300 -0.024 0.000 1.066 118 R CA -1.165 54.879 56.100 -0.093 0.000 0.960 118 R CB 0.943 31.180 30.300 -0.104 0.000 1.221 118 R HN 0.783 nan 8.270 nan 0.000 0.474 119 E N 0.356 120.503 120.200 -0.088 0.000 2.398 119 E HA 0.282 4.632 4.350 0.000 0.000 0.263 119 E C 0.169 176.626 176.600 -0.238 0.000 1.046 119 E CA 0.242 56.547 56.400 -0.159 0.000 0.908 119 E CB 0.485 30.104 29.700 -0.134 0.000 0.963 119 E HN 0.769 nan 8.360 nan 0.000 0.431 120 G N 2.138 110.692 108.800 -0.410 0.000 2.175 120 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 120 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 120 G C -0.360 174.384 174.900 -0.259 0.000 0.982 120 G CA 0.167 45.051 45.100 -0.360 0.000 0.641 120 G HN 0.630 nan 8.290 nan 0.000 0.527 121 D N -0.237 119.982 120.400 -0.302 0.000 2.264 121 D HA 0.587 5.227 4.640 0.000 0.000 0.249 121 D C 0.044 176.244 176.300 -0.166 0.000 1.070 121 D CA -0.132 53.750 54.000 -0.197 0.000 0.912 121 D CB 1.683 42.398 40.800 -0.141 0.000 1.193 121 D HN 0.196 nan 8.370 nan 0.000 0.427 122 L N 2.911 124.093 121.223 -0.069 0.000 2.325 122 L HA 0.473 4.813 4.340 0.000 0.000 0.281 122 L C -1.050 175.787 176.870 -0.055 0.000 1.004 122 L CA -0.348 54.526 54.840 0.056 0.000 0.823 122 L CB 1.054 43.240 42.059 0.210 0.000 1.236 122 L HN 0.300 nan 8.230 nan 0.000 0.415 123 I N 4.619 125.087 120.570 -0.169 0.000 2.377 123 I HA 0.613 4.783 4.170 0.000 0.000 0.293 123 I C -0.011 176.010 176.117 -0.161 0.000 0.987 123 I CA -0.647 60.459 61.300 -0.323 0.000 1.185 123 I CB 1.891 39.396 38.000 -0.826 0.000 1.341 123 I HN 0.743 nan 8.210 nan 0.000 0.455 124 A N 6.716 129.514 122.820 -0.038 0.000 2.260 124 A HA 0.692 5.012 4.320 0.000 0.000 0.314 124 A C -0.628 176.887 177.584 -0.115 0.000 1.257 124 A CA -0.428 51.561 52.037 -0.080 0.000 0.871 124 A CB 0.837 19.753 19.000 -0.140 0.000 1.166 124 A HN 0.460 nan 8.150 nan 0.000 0.522 125 V N 5.585 125.425 119.914 -0.123 0.000 2.326 125 V HA 0.271 4.391 4.120 0.000 0.000 0.281 125 V C -2.342 173.764 176.094 0.019 0.000 1.015 125 V CA -1.615 60.647 62.300 -0.064 0.000 0.823 125 V CB 1.220 32.938 31.823 -0.175 0.000 1.009 125 V HN 0.761 nan 8.190 nan 0.000 0.436 126 P HA 0.022 nan 4.420 nan 0.000 0.267 126 P C 0.270 177.671 177.300 0.168 0.000 1.201 126 P CA 0.293 63.493 63.100 0.166 0.000 0.775 126 P CB 0.260 32.097 31.700 0.228 0.000 0.854 127 T N 2.550 117.203 114.554 0.164 0.000 2.831 127 T HA 0.287 4.637 4.350 0.000 0.000 0.291 127 T C 1.465 176.223 174.700 0.097 0.000 0.981 127 T CA 1.399 63.569 62.100 0.117 0.000 1.174 127 T CB -0.504 68.414 68.868 0.084 0.000 0.929 127 T HN 0.816 nan 8.240 nan 0.000 0.532 128 G N 2.673 111.534 108.800 0.102 0.000 2.253 128 G HA2 -0.274 3.686 3.960 0.000 0.000 0.251 128 G HA3 -0.274 3.686 3.960 0.000 0.000 0.251 128 G C 0.326 175.225 174.900 -0.001 0.000 0.998 128 G CA -0.068 45.049 45.100 0.028 0.000 0.621 128 G HN 0.783 nan 8.290 nan 0.000 0.524 129 V N 2.004 121.979 119.914 0.101 0.000 2.655 129 V HA 0.485 4.605 4.120 0.000 0.000 0.300 129 V C 1.131 177.399 176.094 0.290 0.000 1.044 129 V CA 0.317 62.699 62.300 0.137 0.000 1.095 129 V CB 1.143 33.104 31.823 0.231 0.000 0.952 129 V HN 1.186 nan 8.190 nan 0.000 0.485 130 A N 6.951 129.909 122.820 0.231 0.000 2.327 130 A HA 0.758 5.078 4.320 0.000 0.000 0.283 130 A C -0.400 177.416 177.584 0.386 0.000 1.127 130 A CA -0.518 51.702 52.037 0.305 0.000 0.810 130 A CB 0.608 19.742 19.000 0.223 0.000 1.066 130 A HN 1.056 nan 8.150 nan 0.000 0.492 131 W N 1.794 123.243 121.300 0.247 0.000 3.167 131 W HA 0.675 5.335 4.660 -0.000 0.000 0.324 131 W C -1.625 175.073 176.519 0.299 0.000 1.230 131 W CA -1.399 56.077 57.345 0.217 0.000 1.184 131 W CB 0.443 30.021 29.460 0.196 0.000 1.414 131 W HN 0.901 nan 8.180 nan 0.000 0.551 132 W N 2.823 124.280 121.300 0.261 0.000 2.864 132 W HA 0.807 5.467 4.660 -0.000 0.000 0.343 132 W C -1.877 174.893 176.519 0.419 0.000 1.109 132 W CA -1.867 55.561 57.345 0.139 0.000 1.192 132 W CB 1.547 31.064 29.460 0.096 0.000 1.426 132 W HN 0.446 nan 8.180 nan 0.000 0.529 133 M N 3.724 123.661 119.600 0.561 0.000 2.327 133 M HA 0.444 4.924 4.480 0.000 0.000 0.298 133 M C -2.352 174.317 176.300 0.616 0.000 1.065 133 M CA -0.727 54.881 55.300 0.512 0.000 0.916 133 M CB 2.911 35.814 32.600 0.506 0.000 1.630 133 M HN 0.543 nan 8.290 nan 0.000 0.442 134 Y N 3.786 124.375 120.300 0.482 0.000 2.425 134 Y HA 0.548 5.098 4.550 0.000 0.000 0.344 134 Y C -1.449 174.649 175.900 0.330 0.000 0.969 134 Y CA -0.777 57.576 58.100 0.423 0.000 1.052 134 Y CB 1.481 40.247 38.460 0.510 0.000 1.215 134 Y HN 0.764 nan 8.280 nan 0.000 0.451 135 N N 3.954 122.306 118.700 -0.580 0.000 2.417 135 N HA 0.208 4.948 4.740 0.000 0.000 0.274 135 N C -0.564 174.450 175.510 -0.827 0.000 0.987 135 N CA -0.244 52.512 53.050 -0.489 0.000 0.912 135 N CB 1.211 39.589 38.487 -0.182 0.000 1.177 135 N HN 0.813 nan 8.380 nan 0.000 0.490 136 N N 1.696 120.119 118.700 -0.461 0.000 2.407 136 N HA 0.051 4.791 4.740 0.000 0.000 0.182 136 N C -0.617 174.831 175.510 -0.103 0.000 1.079 136 N CA 0.408 53.326 53.050 -0.220 0.000 0.882 136 N CB 0.279 38.799 38.487 0.055 0.000 1.106 136 N HN 0.554 nan 8.380 nan 0.000 0.461 137 E N 0.973 121.109 120.200 -0.107 0.000 2.409 137 E HA -0.028 4.322 4.350 0.000 0.000 0.257 137 E C 0.301 176.869 176.600 -0.053 0.000 1.150 137 E CA 0.054 56.413 56.400 -0.067 0.000 0.942 137 E CB 0.410 30.065 29.700 -0.074 0.000 0.979 137 E HN 0.256 nan 8.360 nan 0.000 0.447 138 D N 0.648 121.030 120.400 -0.030 0.000 2.144 138 D HA -0.078 4.562 4.640 0.000 0.000 0.199 138 D C -0.012 176.279 176.300 -0.016 0.000 0.984 138 D CA 1.042 55.032 54.000 -0.017 0.000 0.834 138 D CB 0.043 40.838 40.800 -0.008 0.000 0.955 138 D HN 0.327 nan 8.370 nan 0.000 0.465 139 T N 4.062 118.603 114.554 -0.021 0.000 2.871 139 T HA 0.086 4.436 4.350 0.000 0.000 0.296 139 T C -2.209 172.485 174.700 -0.010 0.000 0.998 139 T CA -0.877 61.215 62.100 -0.013 0.000 1.162 139 T CB 1.288 70.143 68.868 -0.022 0.000 0.947 139 T HN 0.082 nan 8.240 nan 0.000 0.536 140 P HA 0.196 nan 4.420 nan 0.000 0.276 140 P C -0.506 176.821 177.300 0.045 0.000 1.235 140 P CA -0.370 62.746 63.100 0.027 0.000 0.772 140 P CB 0.649 32.372 31.700 0.038 0.000 0.871 141 V N 4.961 124.915 119.914 0.067 0.000 2.461 141 V HA 0.122 4.242 4.120 0.000 0.000 0.275 141 V C 0.583 176.745 176.094 0.113 0.000 1.047 141 V CA -0.171 62.201 62.300 0.119 0.000 0.955 141 V CB 1.403 33.361 31.823 0.226 0.000 0.988 141 V HN 0.292 nan 8.190 nan 0.000 0.471 142 V N 4.635 124.610 119.914 0.102 0.000 2.495 142 V HA 0.860 4.980 4.120 0.000 0.000 0.298 142 V C 0.135 176.272 176.094 0.073 0.000 1.031 142 V CA -0.423 61.940 62.300 0.105 0.000 0.871 142 V CB 1.648 33.551 31.823 0.133 0.000 0.988 142 V HN 0.981 nan 8.190 nan 0.000 0.432 143 A N 4.117 126.976 122.820 0.064 0.000 2.398 143 A HA 0.812 5.132 4.320 0.000 0.000 0.301 143 A C -1.221 176.388 177.584 0.042 0.000 1.041 143 A CA -0.597 51.447 52.037 0.013 0.000 0.711 143 A CB 2.022 20.976 19.000 -0.077 0.000 1.240 143 A HN 0.961 nan 8.150 nan 0.000 0.420 144 V N 3.138 123.093 119.914 0.068 0.000 2.448 144 V HA 0.849 4.969 4.120 0.000 0.000 0.295 144 V C -0.231 175.871 176.094 0.013 0.000 1.025 144 V CA 0.409 62.697 62.300 -0.021 0.000 0.859 144 V CB 1.607 33.273 31.823 -0.261 0.000 0.988 144 V HN 1.592 nan 8.190 nan 0.000 0.431 145 S N 6.989 122.596 115.700 -0.155 0.000 2.564 145 S HA 0.799 5.269 4.470 0.000 0.000 0.274 145 S C -0.759 173.590 174.600 -0.418 0.000 1.124 145 S CA -0.798 57.226 58.200 -0.293 0.000 0.869 145 S CB 1.805 64.904 63.200 -0.169 0.000 1.105 145 S HN 1.270 nan 8.310 nan 0.000 0.472 146 I N -1.116 119.124 120.570 -0.549 0.000 2.797 146 I HA 0.748 4.918 4.170 0.000 0.000 0.307 146 I C -1.276 174.713 176.117 -0.213 0.000 1.033 146 I CA -1.501 59.552 61.300 -0.411 0.000 1.071 146 I CB 1.592 39.266 38.000 -0.543 0.000 1.255 146 I HN 0.661 nan 8.210 nan 0.000 0.445 147 I N 2.889 123.374 120.570 -0.142 0.000 2.418 147 I HA 0.223 4.393 4.170 0.000 0.000 0.287 147 I C -1.043 175.016 176.117 -0.096 0.000 1.008 147 I CA -0.319 60.924 61.300 -0.095 0.000 1.104 147 I CB 1.733 39.675 38.000 -0.096 0.000 1.264 147 I HN 0.619 nan 8.210 nan 0.000 0.438 148 D N 4.501 124.861 120.400 -0.067 0.000 2.470 148 D HA 0.039 4.679 4.640 0.000 0.000 0.226 148 D C 1.451 177.723 176.300 -0.047 0.000 1.196 148 D CA -0.141 53.828 54.000 -0.052 0.000 0.979 148 D CB 0.795 41.573 40.800 -0.037 0.000 1.059 148 D HN 0.649 nan 8.370 nan 0.000 0.515 149 T N 0.505 115.022 114.554 -0.063 0.000 3.007 149 T HA -0.125 4.225 4.350 0.000 0.000 0.270 149 T C 1.297 175.974 174.700 -0.038 0.000 1.107 149 T CA 0.542 62.606 62.100 -0.061 0.000 1.118 149 T CB -0.193 68.621 68.868 -0.090 0.000 0.889 149 T HN 0.172 nan 8.240 nan 0.000 0.506 150 N N 1.087 119.767 118.700 -0.032 0.000 2.322 150 N HA 0.281 5.021 4.740 0.000 0.000 0.216 150 N C 0.071 175.568 175.510 -0.022 0.000 1.144 150 N CA -0.159 52.876 53.050 -0.024 0.000 0.830 150 N CB 0.204 38.676 38.487 -0.024 0.000 1.034 150 N HN 0.302 nan 8.380 nan 0.000 0.484 151 S N -0.308 115.379 115.700 -0.021 0.000 2.596 151 S HA 0.102 4.572 4.470 0.000 0.000 0.260 151 S C 1.099 175.688 174.600 -0.018 0.000 1.336 151 S CA -0.428 57.761 58.200 -0.019 0.000 0.993 151 S CB 0.481 63.673 63.200 -0.013 0.000 0.923 151 S HN 0.199 nan 8.310 nan 0.000 0.567 152 L N 1.898 123.108 121.223 -0.022 0.000 2.375 152 L HA 0.262 4.602 4.340 0.000 0.000 0.215 152 L C 2.104 178.960 176.870 -0.023 0.000 1.108 152 L CA 1.389 56.215 54.840 -0.025 0.000 0.830 152 L CB -0.543 41.496 42.059 -0.033 0.000 0.959 152 L HN 0.695 nan 8.230 nan 0.000 0.457 153 E N -0.923 119.266 120.200 -0.019 0.000 2.371 153 E HA -0.072 4.278 4.350 0.000 0.000 0.194 153 E C 0.299 176.897 176.600 -0.004 0.000 1.012 153 E CA 0.033 56.425 56.400 -0.012 0.000 0.860 153 E CB -0.067 29.632 29.700 -0.001 0.000 0.811 153 E HN 0.327 nan 8.360 nan 0.000 0.502 154 N N 1.756 120.454 118.700 -0.003 0.000 2.555 154 N HA -0.013 4.727 4.740 0.000 0.000 0.244 154 N C 0.430 175.942 175.510 0.002 0.000 1.114 154 N CA 0.121 53.173 53.050 0.002 0.000 0.963 154 N CB 0.494 38.980 38.487 -0.002 0.000 1.276 154 N HN -0.079 nan 8.380 nan 0.000 0.510 155 Q N 1.896 121.699 119.800 0.005 0.000 2.444 155 Q HA 0.141 4.481 4.340 0.000 0.000 0.206 155 Q C 0.730 176.739 176.000 0.016 0.000 0.948 155 Q CA 0.407 56.214 55.803 0.006 0.000 0.946 155 Q CB 0.388 29.127 28.738 0.002 0.000 1.027 155 Q HN 0.647 nan 8.270 nan 0.000 0.513 156 L N 0.033 121.271 121.223 0.026 0.000 2.350 156 L HA 0.095 4.435 4.340 0.000 0.000 0.209 156 L C 0.391 177.276 176.870 0.025 0.000 1.215 156 L CA 0.203 55.066 54.840 0.038 0.000 2.667 156 L CB -0.159 41.940 42.059 0.068 0.000 2.466 156 L HN 0.242 nan 8.230 nan 0.000 1.095 157 D N -2.616 117.798 120.400 0.023 0.000 2.732 157 D HA 0.130 4.770 4.640 0.000 0.000 0.292 157 D C -0.247 176.052 176.300 -0.001 0.000 1.135 157 D CA -0.689 53.317 54.000 0.011 0.000 1.071 157 D CB 0.488 41.296 40.800 0.014 0.000 1.457 157 D HN 0.346 nan 8.370 nan 0.000 0.547 158 Q N -0.813 118.982 119.800 -0.009 0.000 2.518 158 Q HA 0.093 4.433 4.340 0.000 0.000 0.217 158 Q C 0.083 176.056 176.000 -0.046 0.000 0.974 158 Q CA 0.386 56.173 55.803 -0.026 0.000 0.971 158 Q CB -0.171 28.556 28.738 -0.018 0.000 0.988 158 Q HN 0.214 nan 8.270 nan 0.000 0.536 159 M N 2.382 121.960 119.600 -0.037 0.000 2.216 159 M HA 0.389 4.869 4.480 0.000 0.000 0.356 159 M C -2.444 173.784 176.300 -0.119 0.000 1.205 159 M CA -2.602 52.667 55.300 -0.052 0.000 1.122 159 M CB 0.956 33.553 32.600 -0.005 0.000 1.571 159 M HN 0.012 nan 8.290 nan 0.000 0.464 160 P HA 0.446 nan 4.420 nan 0.000 0.279 160 P C -1.473 175.653 177.300 -0.289 0.000 1.239 160 P CA -0.381 62.410 63.100 -0.515 0.000 0.789 160 P CB 0.522 31.507 31.700 -1.192 0.000 0.933 161 R N 0.599 121.040 120.500 -0.097 0.000 2.563 161 R HA 0.595 4.935 4.340 0.000 0.000 0.262 161 R C -1.177 175.207 176.300 0.141 0.000 1.128 161 R CA -1.000 55.156 56.100 0.092 0.000 0.969 161 R CB 1.584 31.867 30.300 -0.027 0.000 1.251 161 R HN 0.265 nan 8.270 nan 0.000 0.442 162 R N 2.268 122.827 120.500 0.097 0.000 2.598 162 R HA 0.515 4.855 4.340 0.000 0.000 0.279 162 R C -1.235 174.865 176.300 -0.333 0.000 0.984 162 R CA -0.615 55.459 56.100 -0.044 0.000 0.999 162 R CB 1.037 31.239 30.300 -0.164 0.000 1.114 162 R HN 0.550 nan 8.270 nan 0.000 0.493 163 F N 3.530 123.113 119.950 -0.613 0.000 2.366 163 F HA 0.319 4.846 4.527 0.000 0.000 0.366 163 F C -0.899 174.515 175.800 -0.644 0.000 1.096 163 F CA -0.635 56.953 58.000 -0.688 0.000 1.060 163 F CB 0.811 39.030 39.000 -1.302 0.000 1.282 163 F HN 0.393 nan 8.300 nan 0.000 0.450 164 Y N 3.494 123.729 120.300 -0.107 0.000 2.393 164 Y HA 0.156 4.706 4.550 -0.000 0.000 0.338 164 Y C 1.169 177.089 175.900 0.034 0.000 1.029 164 Y CA -0.388 57.685 58.100 -0.046 0.000 1.239 164 Y CB 0.824 39.250 38.460 -0.056 0.000 1.170 164 Y HN 0.494 nan 8.280 nan 0.000 0.515 165 L N 3.016 124.380 121.223 0.236 0.000 2.079 165 L HA -0.094 4.246 4.340 0.000 0.000 0.210 165 L C 1.036 178.017 176.870 0.185 0.000 1.081 165 L CA 1.627 56.607 54.840 0.234 0.000 0.752 165 L CB -0.538 41.650 42.059 0.215 0.000 0.896 165 L HN 0.728 nan 8.230 nan 0.000 0.433 166 A N -2.898 120.014 122.820 0.154 0.000 2.532 166 A HA 0.732 5.052 4.320 0.000 0.000 0.290 166 A C 0.031 177.624 177.584 0.016 0.000 1.143 166 A CA -0.102 51.981 52.037 0.077 0.000 0.728 166 A CB 0.910 19.933 19.000 0.039 0.000 1.317 166 A HN 0.496 nan 8.150 nan 0.000 0.414 167 G N 0.207 108.998 108.800 -0.015 0.000 2.746 167 G HA2 -0.008 3.952 3.960 0.000 0.000 0.685 167 G HA3 -0.008 3.952 3.960 0.000 0.000 0.685 167 G C -1.134 173.729 174.900 -0.061 0.000 1.350 167 G CA -0.462 44.603 45.100 -0.059 0.000 0.837 167 G HN 1.044 nan 8.290 nan 0.000 0.564 168 N N 2.169 120.824 118.700 -0.075 0.000 2.511 168 N HA 0.504 5.244 4.740 0.000 0.000 0.249 168 N C -0.092 175.357 175.510 -0.103 0.000 0.971 168 N CA -0.133 52.876 53.050 -0.069 0.000 0.938 168 N CB 1.443 39.899 38.487 -0.052 0.000 1.131 168 N HN 0.945 nan 8.380 nan 0.000 0.505 169 Q N 0.505 120.231 119.800 -0.123 0.000 2.503 169 Q HA 0.139 4.479 4.340 0.000 0.000 0.268 169 Q C -1.420 174.499 176.000 -0.135 0.000 0.982 169 Q CA -0.752 54.957 55.803 -0.156 0.000 0.907 169 Q CB 1.286 29.872 28.738 -0.253 0.000 1.467 169 Q HN 0.511 nan 8.270 nan 0.000 0.394 170 E N 2.323 122.456 120.200 -0.112 0.000 2.259 170 E HA 0.151 4.501 4.350 0.000 0.000 0.281 170 E C -0.208 176.352 176.600 -0.067 0.000 1.037 170 E CA -0.589 55.762 56.400 -0.081 0.000 0.854 170 E CB 1.262 30.913 29.700 -0.081 0.000 1.051 170 E HN 0.586 nan 8.360 nan 0.000 0.409 171 Q N 3.192 122.994 119.800 0.004 0.000 2.315 171 Q HA -0.115 4.225 4.340 0.000 0.000 0.289 171 Q C -0.039 175.955 176.000 -0.011 0.000 1.044 171 Q CA 0.390 56.257 55.803 0.106 0.000 0.920 171 Q CB 0.723 29.516 28.738 0.092 0.000 1.214 171 Q HN 0.656 nan 8.270 nan 0.000 0.392 172 E N 2.993 123.147 120.200 -0.076 0.000 2.113 172 E HA -0.237 4.113 4.350 0.000 0.000 0.210 172 E C 0.974 177.363 176.600 -0.351 0.000 1.040 172 E CA 2.417 58.624 56.400 -0.322 0.000 0.847 172 E CB -0.310 28.987 29.700 -0.672 0.000 0.755 172 E HN 0.690 nan 8.360 nan 0.000 0.459 173 F N 0.061 120.058 119.950 0.079 0.000 2.797 173 F HA 0.112 4.639 4.527 -0.000 0.000 0.302 173 F C 1.806 177.614 175.800 0.013 0.000 1.130 173 F CA -0.069 58.026 58.000 0.159 0.000 1.387 173 F CB -0.124 39.009 39.000 0.222 0.000 1.107 173 F HN 0.035 nan 8.300 nan 0.000 0.577 174 L N 1.335 122.588 121.223 0.050 0.000 2.081 174 L HA -0.255 4.085 4.340 0.000 0.000 0.212 174 L C 2.398 179.217 176.870 -0.085 0.000 1.080 174 L CA 1.904 56.735 54.840 -0.015 0.000 0.754 174 L CB -0.772 41.256 42.059 -0.051 0.000 0.893 174 L HN 0.267 nan 8.230 nan 0.000 0.433 175 K N -0.734 119.519 120.400 -0.245 0.000 2.044 175 K HA -0.263 4.057 4.320 0.000 0.000 0.210 175 K C 2.059 178.483 176.600 -0.293 0.000 1.049 175 K CA 2.209 58.269 56.287 -0.379 0.000 0.927 175 K CB -0.366 31.710 32.500 -0.707 0.000 0.713 175 K HN 0.315 nan 8.250 nan 0.000 0.443 176 Y N 0.873 121.211 120.300 0.064 0.000 2.373 176 Y HA -0.081 4.469 4.550 -0.000 0.000 0.293 176 Y C 2.494 178.419 175.900 0.041 0.000 1.129 176 Y CA 0.964 59.101 58.100 0.061 0.000 1.226 176 Y CB -0.520 37.999 38.460 0.098 0.000 1.000 176 Y HN 0.283 nan 8.280 nan 0.000 0.549 177 Q N 0.678 120.562 119.800 0.141 0.000 2.083 177 Q HA -0.131 4.209 4.340 0.000 0.000 0.198 177 Q C 0.795 176.822 176.000 0.045 0.000 0.969 177 Q CA 0.910 56.761 55.803 0.081 0.000 0.838 177 Q CB 0.189 28.956 28.738 0.049 0.000 0.900 177 Q HN 0.664 nan 8.270 nan 0.000 0.436 199 G N -0.933 107.839 108.800 -0.047 0.000 2.352 199 G HA2 0.565 4.525 3.960 0.000 0.000 0.283 199 G HA3 0.565 4.525 3.960 0.000 0.000 0.283 199 G C -0.197 174.696 174.900 -0.011 0.000 1.308 199 G CA 0.814 45.893 45.100 -0.035 0.000 0.892 199 G HN 1.810 nan 8.290 nan 0.000 0.504 200 S N -0.937 114.773 115.700 0.016 0.000 2.713 200 S HA 0.578 5.048 4.470 0.000 0.000 0.277 200 S C 1.911 176.547 174.600 0.061 0.000 1.168 200 S CA -0.029 58.213 58.200 0.069 0.000 0.994 200 S CB 1.051 64.306 63.200 0.093 0.000 1.054 200 S HN 1.578 nan 8.310 nan 0.000 0.555 201 I N -1.996 118.643 120.570 0.114 0.000 2.546 201 I HA 0.022 4.192 4.170 0.000 0.000 0.255 201 I C 1.535 177.735 176.117 0.139 0.000 1.163 201 I CA 1.027 62.392 61.300 0.110 0.000 1.457 201 I CB -0.393 37.751 38.000 0.240 0.000 1.092 201 I HN 0.367 nan 8.210 nan 0.000 0.434 202 L N 1.910 123.268 121.223 0.226 0.000 2.179 202 L HA -0.019 4.321 4.340 0.000 0.000 0.208 202 L C 2.743 179.759 176.870 0.242 0.000 1.096 202 L CA 1.874 56.914 54.840 0.333 0.000 0.779 202 L CB -0.690 41.531 42.059 0.271 0.000 0.922 202 L HN 0.467 nan 8.230 nan 0.000 0.443 203 S N -2.004 113.767 115.700 0.118 0.000 2.607 203 S HA 0.028 4.498 4.470 0.000 0.000 0.224 203 S C 1.811 176.433 174.600 0.036 0.000 0.969 203 S CA 0.487 58.730 58.200 0.073 0.000 0.927 203 S CB -0.478 62.740 63.200 0.031 0.000 0.772 203 S HN 0.366 nan 8.310 nan 0.000 0.533 204 G N 0.074 108.862 108.800 -0.020 0.000 2.662 204 G HA2 0.271 4.231 3.960 0.000 0.000 0.212 204 G HA3 0.271 4.231 3.960 0.000 0.000 0.212 204 G C 0.158 174.989 174.900 -0.115 0.000 1.141 204 G CA -0.343 44.688 45.100 -0.116 0.000 0.797 204 G HN 0.410 nan 8.290 nan 0.000 0.531 205 F N 1.150 121.140 119.950 0.068 0.000 2.440 205 F HA 0.389 4.916 4.527 0.000 0.000 0.323 205 F C 1.216 177.052 175.800 0.061 0.000 1.192 205 F CA -0.327 57.718 58.000 0.076 0.000 1.252 205 F CB 0.679 39.780 39.000 0.168 0.000 1.214 205 F HN -0.269 nan 8.300 nan 0.000 0.578 206 T N 3.320 118.069 114.554 0.325 0.000 2.913 206 T HA 0.129 4.479 4.350 0.000 0.000 0.297 206 T C 1.478 176.316 174.700 0.229 0.000 1.029 206 T CA -0.612 61.597 62.100 0.181 0.000 1.104 206 T CB 0.665 69.554 68.868 0.034 0.000 0.964 206 T HN 0.298 nan 8.240 nan 0.000 0.532 207 L N 2.501 123.821 121.223 0.161 0.000 2.012 207 L HA -0.087 4.253 4.340 0.000 0.000 0.210 207 L C 2.629 179.605 176.870 0.177 0.000 1.073 207 L CA 1.870 56.798 54.840 0.148 0.000 0.748 207 L CB -1.162 40.955 42.059 0.098 0.000 0.891 207 L HN 0.739 nan 8.230 nan 0.000 0.431 208 E N -1.305 119.014 120.200 0.199 0.000 2.268 208 E HA -0.198 4.152 4.350 0.000 0.000 0.195 208 E C 2.216 178.992 176.600 0.292 0.000 0.995 208 E CA 0.846 57.374 56.400 0.214 0.000 0.836 208 E CB -0.587 29.238 29.700 0.209 0.000 0.763 208 E HN 0.294 nan 8.360 nan 0.000 0.491 209 F N 0.954 120.953 119.950 0.081 0.000 2.187 209 F HA -0.019 4.508 4.527 0.000 0.000 0.295 209 F C 2.092 177.889 175.800 -0.006 0.000 1.091 209 F CA 0.431 58.442 58.000 0.018 0.000 1.308 209 F CB -0.242 38.751 39.000 -0.011 0.000 1.030 209 F HN -0.005 nan 8.300 nan 0.000 0.487 210 L N 0.214 121.584 121.223 0.245 0.000 2.056 210 L HA -0.155 4.185 4.340 0.000 0.000 0.207 210 L C 2.185 179.221 176.870 0.276 0.000 1.078 210 L CA 1.696 56.697 54.840 0.268 0.000 0.749 210 L CB -1.151 41.066 42.059 0.263 0.000 0.901 210 L HN 0.172 nan 8.230 nan 0.000 0.433 211 E N -1.823 118.490 120.200 0.189 0.000 2.106 211 E HA -0.248 4.102 4.350 0.000 0.000 0.192 211 E C 2.072 178.753 176.600 0.134 0.000 0.984 211 E CA 0.947 57.432 56.400 0.142 0.000 0.806 211 E CB -0.134 29.622 29.700 0.092 0.000 0.750 211 E HN 0.446 nan 8.360 nan 0.000 0.458 212 H N 0.581 119.643 119.070 -0.013 0.000 2.395 212 H HA 0.101 4.657 4.556 0.000 0.000 0.299 212 H C 1.856 177.103 175.328 -0.134 0.000 1.070 212 H CA 1.458 57.451 56.048 -0.091 0.000 1.356 212 H CB -0.109 29.545 29.762 -0.180 0.000 1.401 212 H HN 0.156 nan 8.280 nan 0.000 0.524 213 A N 0.186 122.988 122.820 -0.030 0.000 1.835 213 A HA -0.131 4.189 4.320 0.000 0.000 0.215 213 A C 2.202 179.647 177.584 -0.231 0.000 1.199 213 A CA 1.495 53.379 52.037 -0.255 0.000 0.615 213 A CB -1.244 17.505 19.000 -0.419 0.000 0.838 213 A HN 0.342 nan 8.150 nan 0.000 0.444 214 F N -0.189 119.741 119.950 -0.033 0.000 2.661 214 F HA 0.150 4.677 4.527 -0.000 0.000 0.298 214 F C 1.506 177.302 175.800 -0.007 0.000 1.137 214 F CA 0.931 58.921 58.000 -0.017 0.000 1.454 214 F CB -0.121 38.874 39.000 -0.009 0.000 1.103 214 F HN 0.175 nan 8.300 nan 0.000 0.577 215 S N 0.327 116.119 115.700 0.152 0.000 3.706 215 S HA -0.123 4.347 4.470 0.000 0.000 0.363 215 S C -0.170 174.475 174.600 0.076 0.000 0.999 215 S CA 0.307 58.555 58.200 0.080 0.000 1.143 215 S CB -1.576 61.653 63.200 0.049 0.000 0.902 215 S HN 0.338 nan 8.310 nan 0.000 0.476 216 V N -0.777 119.192 119.914 0.091 0.000 3.113 216 V HA 0.827 4.947 4.120 0.000 0.000 0.316 216 V C 0.217 176.331 176.094 0.033 0.000 1.125 216 V CA -0.596 61.736 62.300 0.053 0.000 1.026 216 V CB 1.759 33.607 31.823 0.041 0.000 1.080 216 V HN 0.460 nan 8.190 nan 0.000 0.444 217 D N 0.453 120.861 120.400 0.015 0.000 2.357 217 D HA 0.070 4.710 4.640 0.000 0.000 0.242 217 D C 0.422 176.729 176.300 0.012 0.000 1.153 217 D CA -0.499 53.506 54.000 0.009 0.000 0.918 217 D CB 1.830 42.630 40.800 0.001 0.000 1.181 217 D HN 0.726 nan 8.370 nan 0.000 0.435 218 K N -0.080 120.329 120.400 0.014 0.000 2.442 218 K HA -0.199 4.121 4.320 0.000 0.000 0.198 218 K C 1.980 178.585 176.600 0.008 0.000 1.044 218 K CA 0.832 57.130 56.287 0.019 0.000 0.948 218 K CB 0.101 32.614 32.500 0.022 0.000 0.762 218 K HN 0.468 nan 8.250 nan 0.000 0.472 219 Q N 0.569 120.368 119.800 -0.001 0.000 2.089 219 Q HA -0.077 4.263 4.340 0.000 0.000 0.195 219 Q C 1.972 177.960 176.000 -0.019 0.000 0.963 219 Q CA 1.240 57.038 55.803 -0.008 0.000 0.834 219 Q CB 0.031 28.763 28.738 -0.009 0.000 0.906 219 Q HN 0.550 nan 8.270 nan 0.000 0.452 220 I N -2.752 117.802 120.570 -0.027 0.000 3.419 220 I HA 0.232 4.402 4.170 0.000 0.000 0.286 220 I C 1.868 177.940 176.117 -0.075 0.000 1.268 220 I CA 0.801 62.071 61.300 -0.051 0.000 1.414 220 I CB -0.048 37.918 38.000 -0.056 0.000 1.074 220 I HN 0.049 nan 8.210 nan 0.000 0.457 221 A N 1.872 124.663 122.820 -0.049 0.000 1.929 221 A HA -0.133 4.187 4.320 0.000 0.000 0.216 221 A C 2.396 179.963 177.584 -0.028 0.000 1.176 221 A CA 1.447 53.454 52.037 -0.050 0.000 0.628 221 A CB -0.441 18.573 19.000 0.023 0.000 0.816 221 A HN 0.459 nan 8.150 nan 0.000 0.444 222 K N -0.399 119.995 120.400 -0.010 0.000 2.283 222 K HA -0.122 4.198 4.320 0.000 0.000 0.202 222 K C 1.557 178.147 176.600 -0.016 0.000 1.048 222 K CA 1.412 57.699 56.287 0.000 0.000 0.948 222 K CB -0.143 32.359 32.500 0.004 0.000 0.742 222 K HN 0.485 nan 8.250 nan 0.000 0.458 223 N N 0.125 118.801 118.700 -0.039 0.000 2.173 223 N HA -0.094 4.646 4.740 0.000 0.000 0.184 223 N C 1.360 176.835 175.510 -0.058 0.000 1.025 223 N CA 0.609 53.631 53.050 -0.047 0.000 0.852 223 N CB -0.051 38.401 38.487 -0.059 0.000 0.998 223 N HN 0.060 nan 8.380 nan 0.000 0.427 224 L N 1.066 122.232 121.223 -0.096 0.000 2.131 224 L HA -0.050 4.290 4.340 0.000 0.000 0.210 224 L C 1.197 178.036 176.870 -0.050 0.000 1.092 224 L CA 1.638 56.394 54.840 -0.141 0.000 0.759 224 L CB -0.490 41.392 42.059 -0.295 0.000 0.903 224 L HN 0.249 nan 8.230 nan 0.000 0.435 225 Q N -0.380 119.417 119.800 -0.005 0.000 2.404 225 Q HA 0.134 4.474 4.340 0.000 0.000 0.272 225 Q C 1.143 177.164 176.000 0.036 0.000 0.939 225 Q CA 0.491 56.327 55.803 0.055 0.000 0.945 225 Q CB -0.605 28.175 28.738 0.070 0.000 1.195 225 Q HN 0.684 nan 8.270 nan 0.000 0.415 226 G N 0.508 109.319 108.800 0.017 0.000 2.245 226 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 226 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 226 G C 0.118 175.011 174.900 -0.012 0.000 0.985 226 G CA 0.636 45.737 45.100 0.002 0.000 0.625 226 G HN 0.488 nan 8.290 nan 0.000 0.536 234 G N 1.645 110.388 108.800 -0.094 0.000 3.372 234 G HA2 0.408 4.368 3.960 0.000 0.000 0.178 234 G HA3 0.408 4.368 3.960 0.000 0.000 0.178 234 G C 0.921 175.690 174.900 -0.219 0.000 1.817 234 G CA 0.255 45.264 45.100 -0.152 0.000 0.996 234 G HN 0.617 nan 8.290 nan 0.000 0.559 235 A N -0.743 121.921 122.820 -0.261 0.000 1.898 235 A HA 0.344 4.664 4.320 0.000 0.000 0.214 235 A C 1.190 178.713 177.584 -0.102 0.000 1.183 235 A CA 0.486 52.325 52.037 -0.331 0.000 0.622 235 A CB -0.351 18.479 19.000 -0.285 0.000 0.824 235 A HN 0.370 nan 8.150 nan 0.000 0.444 236 I N 0.788 121.334 120.570 -0.041 0.000 2.331 236 I HA 0.388 4.558 4.170 0.000 0.000 0.292 236 I C -1.092 175.034 176.117 0.016 0.000 0.998 236 I CA -0.446 60.870 61.300 0.028 0.000 1.267 236 I CB 1.633 39.661 38.000 0.047 0.000 1.386 236 I HN -0.134 nan 8.210 nan 0.000 0.476 237 V N 5.013 124.955 119.914 0.048 0.000 2.525 237 V HA 0.234 4.354 4.120 0.000 0.000 0.299 237 V C 0.100 176.243 176.094 0.081 0.000 1.034 237 V CA -0.564 61.761 62.300 0.042 0.000 0.863 237 V CB 2.412 34.244 31.823 0.015 0.000 0.999 237 V HN 0.863 nan 8.190 nan 0.000 0.423 238 T N 2.906 117.500 114.554 0.066 0.000 2.834 238 T HA 0.357 4.707 4.350 0.000 0.000 0.298 238 T C -0.067 174.683 174.700 0.083 0.000 0.966 238 T CA -0.445 61.707 62.100 0.087 0.000 1.141 238 T CB 0.869 69.772 68.868 0.058 0.000 0.905 238 T HN 0.303 nan 8.240 nan 0.000 0.535 239 V N 5.561 125.556 119.914 0.135 0.000 2.338 239 V HA 0.125 4.245 4.120 0.000 0.000 0.255 239 V C 1.956 178.099 176.094 0.082 0.000 1.082 239 V CA -0.538 61.819 62.300 0.095 0.000 0.951 239 V CB 0.143 32.038 31.823 0.120 0.000 1.102 239 V HN 0.928 nan 8.190 nan 0.000 0.489 240 K N 4.275 124.702 120.400 0.044 0.000 2.023 240 K HA -0.278 4.042 4.320 0.000 0.000 0.227 240 K C 1.940 178.564 176.600 0.040 0.000 1.054 240 K CA 2.581 58.889 56.287 0.035 0.000 0.977 240 K CB -0.526 31.984 32.500 0.016 0.000 0.733 240 K HN 0.761 nan 8.250 nan 0.000 0.451 241 G N -0.651 108.166 108.800 0.029 0.000 2.430 241 G HA2 0.209 4.169 3.960 0.000 0.000 0.216 241 G HA3 0.209 4.169 3.960 0.000 0.000 0.216 241 G C 0.485 175.416 174.900 0.051 0.000 1.146 241 G CA 0.829 45.947 45.100 0.029 0.000 0.793 241 G HN 0.796 nan 8.290 nan 0.000 0.537 242 G N -1.012 107.823 108.800 0.057 0.000 2.697 242 G HA2 0.091 4.051 3.960 0.000 0.000 0.686 242 G HA3 0.091 4.051 3.960 0.000 0.000 0.686 242 G C -0.602 174.284 174.900 -0.024 0.000 1.179 242 G CA -0.777 44.385 45.100 0.103 0.000 0.765 242 G HN 0.464 nan 8.290 nan 0.000 0.649 243 L N 0.810 121.902 121.223 -0.219 0.000 2.506 243 L HA 0.451 4.791 4.340 0.000 0.000 0.281 243 L C 1.914 178.715 176.870 -0.115 0.000 1.228 243 L CA 1.448 56.111 54.840 -0.294 0.000 0.850 243 L CB 1.442 43.130 42.059 -0.618 0.000 1.110 243 L HN 0.850 nan 8.230 nan 0.000 0.496 244 S N 1.019 116.664 115.700 -0.092 0.000 2.540 244 S HA 0.168 4.638 4.470 0.000 0.000 0.218 244 S C 0.220 174.810 174.600 -0.016 0.000 0.977 244 S CA -0.440 57.741 58.200 -0.032 0.000 0.918 244 S CB 0.118 63.301 63.200 -0.028 0.000 0.806 244 S HN 0.281 nan 8.310 nan 0.000 0.496 245 V N 3.143 123.033 119.914 -0.039 0.000 2.521 245 V HA 0.219 4.339 4.120 0.000 0.000 0.286 245 V C 0.757 176.886 176.094 0.059 0.000 1.034 245 V CA -0.580 61.727 62.300 0.012 0.000 1.045 245 V CB 0.014 31.832 31.823 -0.008 0.000 0.974 245 V HN 0.374 nan 8.190 nan 0.000 0.480 246 I N 4.868 125.478 120.570 0.067 0.000 3.161 246 I HA 0.075 4.245 4.170 0.000 0.000 0.284 246 I C 0.652 176.815 176.117 0.076 0.000 1.252 246 I CA 0.559 61.898 61.300 0.065 0.000 1.374 246 I CB 0.218 38.249 38.000 0.052 0.000 1.359 246 I HN 0.569 nan 8.210 nan 0.000 0.606 247 K N 6.378 126.812 120.400 0.056 0.000 2.530 247 K HA 0.455 4.775 4.320 0.000 0.000 0.230 247 K C -2.567 174.048 176.600 0.025 0.000 1.002 247 K CA -1.657 54.657 56.287 0.045 0.000 1.014 247 K CB 0.550 33.075 32.500 0.042 0.000 1.286 247 K HN 0.336 nan 8.250 nan 0.000 0.480 298 C N 1.386 120.514 119.300 -0.287 0.000 2.464 298 C HA 0.130 4.590 4.460 0.000 0.000 0.278 298 C C 2.078 177.030 174.990 -0.063 0.000 1.375 298 C CA 1.593 60.508 59.018 -0.171 0.000 1.761 298 C CB -1.212 26.495 27.740 -0.056 0.000 1.944 298 C HN 0.711 nan 8.230 nan 0.000 0.509 299 T N -2.300 112.214 114.554 -0.067 0.000 3.105 299 T HA 0.241 4.591 4.350 0.000 0.000 0.253 299 T C 0.245 174.926 174.700 -0.030 0.000 1.047 299 T CA -0.044 62.048 62.100 -0.013 0.000 0.944 299 T CB -0.127 68.738 68.868 -0.004 0.000 1.016 299 T HN 0.440 nan 8.240 nan 0.000 0.544 300 M N 2.635 122.168 119.600 -0.112 0.000 2.200 300 M HA 0.299 4.779 4.480 0.000 0.000 0.355 300 M C 0.231 176.469 176.300 -0.102 0.000 1.283 300 M CA -0.644 54.574 55.300 -0.136 0.000 1.124 300 M CB 0.791 33.212 32.600 -0.297 0.000 1.625 300 M HN 0.005 nan 8.290 nan 0.000 0.463 301 R N 6.309 126.794 120.500 -0.024 0.000 2.351 301 R HA 0.162 4.502 4.340 0.000 0.000 0.318 301 R C -0.253 176.084 176.300 0.063 0.000 1.055 301 R CA -0.053 56.051 56.100 0.006 0.000 0.968 301 R CB 0.225 30.562 30.300 0.062 0.000 0.974 301 R HN 0.795 nan 8.270 nan 0.000 0.439 302 L N 3.169 124.344 121.223 -0.080 0.000 3.154 302 L HA 0.482 4.822 4.340 0.000 0.000 0.266 302 L C -0.330 176.582 176.870 0.071 0.000 1.300 302 L CA -0.289 54.592 54.840 0.068 0.000 1.028 302 L CB -0.195 41.794 42.059 -0.118 0.000 1.412 302 L HN 0.585 nan 8.230 nan 0.000 0.564 303 R N 0.629 121.091 120.500 -0.064 0.000 2.515 303 R HA 0.473 4.813 4.340 0.000 0.000 0.278 303 R C -2.121 173.904 176.300 -0.458 0.000 1.107 303 R CA -0.403 55.563 56.100 -0.224 0.000 0.945 303 R CB 2.220 32.469 30.300 -0.085 0.000 1.219 303 R HN 0.444 nan 8.270 nan 0.000 0.434 304 H N 1.819 120.432 119.070 -0.761 0.000 2.894 304 H HA 0.350 4.906 4.556 -0.000 0.000 0.367 304 H C -1.424 173.679 175.328 -0.375 0.000 1.144 304 H CA -0.515 55.098 56.048 -0.725 0.000 1.180 304 H CB 1.880 30.832 29.762 -1.349 0.000 1.758 304 H HN 0.575 nan 8.280 nan 0.000 0.541 305 N N 4.026 122.411 118.700 -0.525 0.000 2.419 305 N HA 0.191 4.931 4.740 0.000 0.000 0.277 305 N C -0.019 175.316 175.510 -0.291 0.000 1.006 305 N CA -0.268 52.584 53.050 -0.330 0.000 0.923 305 N CB 0.791 39.106 38.487 -0.287 0.000 1.140 305 N HN 0.700 nan 8.380 nan 0.000 0.488 306 I N 0.525 121.024 120.570 -0.117 0.000 3.707 306 I HA 0.466 4.636 4.170 0.000 0.000 0.330 306 I C 0.716 176.732 176.117 -0.168 0.000 1.572 306 I CA -0.777 60.493 61.300 -0.049 0.000 1.104 306 I CB 0.555 38.604 38.000 0.081 0.000 1.240 306 I HN 0.236 nan 8.210 nan 0.000 0.475 307 G N 0.493 109.117 108.800 -0.293 0.000 2.616 307 G HA2 0.160 4.120 3.960 0.000 0.000 0.268 307 G HA3 0.160 4.120 3.960 0.000 0.000 0.268 307 G C 0.263 174.887 174.900 -0.459 0.000 1.213 307 G CA -0.335 44.426 45.100 -0.565 0.000 0.926 307 G HN 0.400 nan 8.290 nan 0.000 0.523 308 Q N -1.232 118.294 119.800 -0.457 0.000 2.248 308 Q HA -0.133 4.207 4.340 0.000 0.000 0.208 308 Q C 2.742 178.690 176.000 -0.086 0.000 0.984 308 Q CA 1.838 57.594 55.803 -0.078 0.000 0.875 308 Q CB -0.132 28.611 28.738 0.009 0.000 0.910 308 Q HN 0.641 nan 8.270 nan 0.000 0.433 309 T N 0.013 114.483 114.554 -0.139 0.000 2.720 309 T HA -0.115 4.235 4.350 0.000 0.000 0.268 309 T C 0.955 175.584 174.700 -0.119 0.000 1.037 309 T CA 0.911 62.938 62.100 -0.122 0.000 1.144 309 T CB -0.138 68.647 68.868 -0.138 0.000 0.864 309 T HN 0.182 nan 8.240 nan 0.000 0.444 310 S N 1.779 117.399 115.700 -0.133 0.000 2.576 310 S HA 0.228 4.698 4.470 0.000 0.000 0.276 310 S C 0.369 174.918 174.600 -0.085 0.000 1.339 310 S CA -0.819 57.305 58.200 -0.126 0.000 1.039 310 S CB 0.297 63.407 63.200 -0.151 0.000 0.902 310 S HN 0.497 nan 8.310 nan 0.000 0.516 311 S N 5.525 121.178 115.700 -0.078 0.000 2.510 311 S HA 0.370 4.840 4.470 0.000 0.000 0.279 311 S C -2.235 172.348 174.600 -0.028 0.000 1.284 311 S CA -1.023 57.140 58.200 -0.061 0.000 1.059 311 S CB 0.369 63.539 63.200 -0.050 0.000 0.901 311 S HN 0.694 nan 8.310 nan 0.000 0.491 312 P HA 0.426 nan 4.420 nan 0.000 0.278 312 P C -0.441 176.878 177.300 0.032 0.000 1.258 312 P CA -0.452 62.664 63.100 0.026 0.000 0.811 312 P CB 0.899 32.633 31.700 0.056 0.000 1.063 313 D N -0.003 120.413 120.400 0.026 0.000 2.162 313 D HA 0.105 4.745 4.640 0.000 0.000 0.205 313 D C 0.505 176.826 176.300 0.034 0.000 0.964 313 D CA 1.314 55.321 54.000 0.011 0.000 0.847 313 D CB -0.140 40.641 40.800 -0.032 0.000 0.988 313 D HN 0.323 nan 8.370 nan 0.000 0.480 314 I N -0.332 120.270 120.570 0.053 0.000 2.465 314 I HA 0.306 4.476 4.170 0.000 0.000 0.291 314 I C -1.449 174.775 176.117 0.179 0.000 1.014 314 I CA -1.116 60.244 61.300 0.099 0.000 1.093 314 I CB 2.196 40.252 38.000 0.092 0.000 1.267 314 I HN -0.182 nan 8.210 nan 0.000 0.431 315 Y N 6.753 127.068 120.300 0.025 0.000 2.332 315 Y HA 0.460 5.010 4.550 0.000 0.000 0.325 315 Y C -1.405 174.493 175.900 -0.004 0.000 1.054 315 Y CA -1.072 57.035 58.100 0.012 0.000 1.119 315 Y CB 1.261 39.729 38.460 0.013 0.000 1.168 315 Y HN 0.534 nan 8.280 nan 0.000 0.439 316 N N 8.454 126.822 118.700 -0.554 0.000 2.448 316 N HA 0.362 5.102 4.740 0.000 0.000 0.279 316 N C -2.353 172.700 175.510 -0.761 0.000 1.025 316 N CA -2.282 50.407 53.050 -0.603 0.000 0.898 316 N CB 2.793 41.002 38.487 -0.462 0.000 1.303 316 N HN 0.379 nan 8.380 nan 0.000 0.495 317 P HA -0.119 nan 4.420 nan 0.000 0.223 317 P C 0.284 177.439 177.300 -0.241 0.000 1.144 317 P CA 1.354 64.164 63.100 -0.483 0.000 0.783 317 P CB 0.610 32.146 31.700 -0.273 0.000 0.771 318 Q N -1.680 117.962 119.800 -0.264 0.000 2.350 318 Q HA 0.296 4.636 4.340 0.000 0.000 0.225 318 Q C 1.893 177.782 176.000 -0.185 0.000 0.878 318 Q CA 0.465 56.159 55.803 -0.182 0.000 0.935 318 Q CB 0.325 28.957 28.738 -0.176 0.000 1.099 318 Q HN 0.181 nan 8.270 nan 0.000 0.527 319 A N 0.382 123.056 122.820 -0.243 0.000 1.969 319 A HA 0.631 4.951 4.320 0.000 0.000 0.205 319 A C 1.014 178.546 177.584 -0.087 0.000 1.364 319 A CA 1.104 53.036 52.037 -0.175 0.000 0.756 319 A CB 0.401 19.256 19.000 -0.241 0.000 0.988 319 A HN 0.357 nan 8.150 nan 0.000 0.490 320 G N -1.435 107.313 108.800 -0.087 0.000 2.534 320 G HA2 0.500 4.460 3.960 0.000 0.000 0.142 320 G HA3 0.500 4.460 3.960 0.000 0.000 0.142 320 G C -0.687 174.268 174.900 0.092 0.000 1.178 320 G CA 0.627 45.740 45.100 0.022 0.000 1.037 320 G HN 1.715 nan 8.290 nan 0.000 0.474 321 S N -1.854 113.914 115.700 0.114 0.000 2.565 321 S HA 0.665 5.135 4.470 0.000 0.000 0.274 321 S C -1.682 172.945 174.600 0.046 0.000 1.144 321 S CA -0.345 57.948 58.200 0.155 0.000 0.849 321 S CB 1.728 65.081 63.200 0.254 0.000 1.103 321 S HN 1.623 nan 8.310 nan 0.000 0.455 322 V N 1.644 121.587 119.914 0.048 0.000 2.525 322 V HA 0.702 4.822 4.120 0.000 0.000 0.299 322 V C -0.658 175.417 176.094 -0.033 0.000 1.034 322 V CA -0.353 61.919 62.300 -0.047 0.000 0.863 322 V CB 1.964 33.745 31.823 -0.069 0.000 0.999 322 V HN 1.066 nan 8.190 nan 0.000 0.423 323 T N 2.891 117.440 114.554 -0.008 0.000 2.812 323 T HA 0.653 5.003 4.350 0.000 0.000 0.282 323 T C -0.072 174.632 174.700 0.008 0.000 0.990 323 T CA -0.550 61.570 62.100 0.033 0.000 0.960 323 T CB 1.564 70.493 68.868 0.103 0.000 0.948 323 T HN 0.875 nan 8.240 nan 0.000 0.438 324 T N -0.359 114.191 114.554 -0.006 0.000 2.861 324 T HA 0.777 5.127 4.350 0.000 0.000 0.287 324 T C -0.519 174.211 174.700 0.051 0.000 1.003 324 T CA -1.028 61.067 62.100 -0.009 0.000 0.977 324 T CB 1.692 70.517 68.868 -0.072 0.000 0.996 324 T HN 0.661 nan 8.240 nan 0.000 0.448 325 A N 3.123 125.991 122.820 0.081 0.000 2.253 325 A HA 0.723 5.043 4.320 0.000 0.000 0.316 325 A C 0.692 178.309 177.584 0.055 0.000 1.327 325 A CA -0.585 51.519 52.037 0.112 0.000 0.917 325 A CB 0.027 19.168 19.000 0.236 0.000 1.162 325 A HN 1.242 nan 8.150 nan 0.000 0.535 326 T N -1.183 113.377 114.554 0.010 0.000 2.870 326 T HA 0.478 4.828 4.350 0.000 0.000 0.277 326 T C 1.229 175.903 174.700 -0.043 0.000 1.000 326 T CA 0.196 62.285 62.100 -0.019 0.000 0.982 326 T CB 1.009 69.864 68.868 -0.022 0.000 1.249 326 T HN 1.025 nan 8.240 nan 0.000 0.589 327 S N -0.162 115.502 115.700 -0.061 0.000 2.555 327 S HA 0.004 4.474 4.470 0.000 0.000 0.230 327 S C 1.679 176.261 174.600 -0.030 0.000 0.978 327 S CA -0.084 58.073 58.200 -0.073 0.000 0.934 327 S CB -0.612 62.550 63.200 -0.063 0.000 0.766 327 S HN 0.513 nan 8.310 nan 0.000 0.533 328 L N 2.657 123.870 121.223 -0.016 0.000 2.095 328 L HA 0.071 4.411 4.340 0.000 0.000 0.204 328 L C 1.967 178.845 176.870 0.012 0.000 1.080 328 L CA 2.141 56.981 54.840 -0.000 0.000 0.759 328 L CB -1.440 40.619 42.059 0.000 0.000 0.914 328 L HN 0.536 nan 8.230 nan 0.000 0.439 329 D N -2.654 117.750 120.400 0.008 0.000 2.354 329 D HA -0.100 4.540 4.640 0.000 0.000 0.209 329 D C 0.426 176.707 176.300 -0.032 0.000 1.015 329 D CA 0.108 54.120 54.000 0.020 0.000 0.867 329 D CB 0.071 40.902 40.800 0.052 0.000 0.933 329 D HN 0.056 nan 8.370 nan 0.000 0.520 330 F N 1.489 121.263 119.950 -0.294 0.000 2.824 330 F HA 0.368 4.895 4.527 -0.000 0.000 0.375 330 F C -2.412 173.285 175.800 -0.172 0.000 1.190 330 F CA -3.153 54.628 58.000 -0.365 0.000 1.180 330 F CB 1.572 40.182 39.000 -0.649 0.000 1.477 330 F HN -0.252 nan 8.300 nan 0.000 0.542 331 P HA -0.071 nan 4.420 nan 0.000 0.223 331 P C 1.140 178.368 177.300 -0.121 0.000 1.151 331 P CA 1.215 64.295 63.100 -0.032 0.000 0.787 331 P CB 0.233 31.950 31.700 0.028 0.000 0.788 332 A N -0.394 122.253 122.820 -0.288 0.000 2.172 332 A HA -0.070 4.250 4.320 0.000 0.000 0.216 332 A C 2.033 179.380 177.584 -0.395 0.000 1.154 332 A CA 0.683 52.484 52.037 -0.393 0.000 0.701 332 A CB -1.327 17.414 19.000 -0.432 0.000 0.789 332 A HN 0.098 nan 8.150 nan 0.000 0.465 333 L N 0.505 121.374 121.223 -0.590 0.000 2.291 333 L HA -0.073 4.267 4.340 0.000 0.000 0.214 333 L C 2.593 179.386 176.870 -0.127 0.000 1.120 333 L CA 2.013 56.595 54.840 -0.431 0.000 0.799 333 L CB -0.465 41.257 42.059 -0.562 0.000 0.925 333 L HN 0.531 nan 8.230 nan 0.000 0.446 334 S N -2.936 112.749 115.700 -0.024 0.000 2.603 334 S HA -0.144 4.326 4.470 0.000 0.000 0.229 334 S C 1.451 176.099 174.600 0.079 0.000 0.972 334 S CA 0.096 58.315 58.200 0.033 0.000 0.935 334 S CB -0.611 62.612 63.200 0.038 0.000 0.769 334 S HN 0.492 nan 8.310 nan 0.000 0.536 335 W N 1.101 122.324 121.300 -0.129 0.000 2.630 335 W HA 0.456 5.116 4.660 -0.000 0.000 0.275 335 W C 1.867 178.336 176.519 -0.083 0.000 1.192 335 W CA -0.190 57.100 57.345 -0.091 0.000 1.410 335 W CB -0.216 29.191 29.460 -0.089 0.000 1.075 335 W HN 0.238 nan 8.180 nan 0.000 0.581 336 L N 0.005 121.305 121.223 0.128 0.000 2.418 336 L HA 0.169 4.509 4.340 0.000 0.000 0.218 336 L C 1.001 177.871 176.870 0.001 0.000 1.125 336 L CA 0.277 55.142 54.840 0.041 0.000 0.835 336 L CB -0.609 41.440 42.059 -0.018 0.000 0.953 336 L HN -0.180 nan 8.230 nan 0.000 0.454 337 R N 0.198 120.691 120.500 -0.012 0.000 3.641 337 R HA -0.136 4.204 4.340 0.000 0.000 0.286 337 R C -0.773 175.512 176.300 -0.025 0.000 1.153 337 R CA 0.693 56.777 56.100 -0.027 0.000 0.775 337 R CB -1.834 28.448 30.300 -0.029 0.000 1.215 337 R HN 0.337 nan 8.270 nan 0.000 0.474 338 L N -1.387 119.818 121.223 -0.029 0.000 2.283 338 L HA 0.799 5.139 4.340 0.000 0.000 0.259 338 L C 0.218 177.077 176.870 -0.019 0.000 1.027 338 L CA -0.370 54.464 54.840 -0.011 0.000 0.828 338 L CB 2.395 44.453 42.059 -0.001 0.000 1.380 338 L HN 0.284 nan 8.230 nan 0.000 0.425 339 S N -0.264 115.452 115.700 0.027 0.000 2.636 339 S HA 0.899 5.369 4.470 0.000 0.000 0.266 339 S C -1.349 173.293 174.600 0.069 0.000 1.147 339 S CA -0.364 57.853 58.200 0.030 0.000 0.815 339 S CB 1.860 65.058 63.200 -0.002 0.000 1.119 339 S HN 0.975 nan 8.310 nan 0.000 0.470 340 A N 0.121 122.964 122.820 0.039 0.000 2.569 340 A HA 0.908 5.228 4.320 0.000 0.000 0.290 340 A C -1.251 176.285 177.584 -0.081 0.000 1.136 340 A CA -0.551 51.452 52.037 -0.058 0.000 0.710 340 A CB 1.800 20.742 19.000 -0.097 0.000 1.303 340 A HN 1.057 nan 8.150 nan 0.000 0.413 341 E N 0.455 120.559 120.200 -0.159 0.000 2.281 341 E HA 0.492 4.842 4.350 0.000 0.000 0.266 341 E C -2.008 174.490 176.600 -0.171 0.000 0.893 341 E CA -0.431 55.902 56.400 -0.112 0.000 0.798 341 E CB 1.183 30.841 29.700 -0.070 0.000 1.245 341 E HN 0.596 nan 8.360 nan 0.000 0.410 342 F N 3.293 123.054 119.950 -0.316 0.000 2.399 342 F HA 0.774 5.301 4.527 0.000 0.000 0.334 342 F C -0.177 175.288 175.800 -0.558 0.000 1.097 342 F CA -0.145 57.584 58.000 -0.453 0.000 1.076 342 F CB 1.697 40.526 39.000 -0.285 0.000 1.162 342 F HN 0.425 nan 8.300 nan 0.000 0.495 343 G N 2.732 110.364 108.800 -1.946 0.000 2.731 343 G HA2 0.476 4.436 3.960 0.000 0.000 0.298 343 G HA3 0.476 4.436 3.960 0.000 0.000 0.298 343 G C -1.985 172.058 174.900 -1.428 0.000 1.424 343 G CA -0.767 43.374 45.100 -1.599 0.000 1.029 343 G HN 0.771 nan 8.290 nan 0.000 0.518 344 S N 0.661 115.898 115.700 -0.772 0.000 2.519 344 S HA 0.769 5.239 4.470 0.000 0.000 0.309 344 S C -0.921 173.641 174.600 -0.064 0.000 1.100 344 S CA -0.545 57.431 58.200 -0.373 0.000 1.059 344 S CB 0.736 63.819 63.200 -0.195 0.000 1.008 344 S HN 0.469 nan 8.310 nan 0.000 0.478 345 L N 5.149 126.413 121.223 0.067 0.000 2.406 345 L HA 0.588 4.928 4.340 0.000 0.000 0.272 345 L C 0.302 177.227 176.870 0.092 0.000 0.980 345 L CA -0.751 54.161 54.840 0.119 0.000 0.831 345 L CB 1.645 43.828 42.059 0.206 0.000 1.253 345 L HN 0.518 nan 8.230 nan 0.000 0.406 346 R N 1.805 122.332 120.500 0.044 0.000 2.756 346 R HA 0.095 4.435 4.340 0.000 0.000 0.264 346 R C 0.175 176.488 176.300 0.021 0.000 1.026 346 R CA -0.309 55.808 56.100 0.028 0.000 1.121 346 R CB 0.372 30.671 30.300 -0.001 0.000 0.999 346 R HN 0.525 nan 8.270 nan 0.000 0.449 347 K N 1.808 122.220 120.400 0.019 0.000 2.527 347 K HA -0.184 4.136 4.320 0.000 0.000 0.278 347 K C 0.166 176.754 176.600 -0.020 0.000 0.981 347 K CA 0.865 57.155 56.287 0.004 0.000 1.009 347 K CB 0.083 32.586 32.500 0.005 0.000 0.895 347 K HN 0.600 nan 8.250 nan 0.000 0.493 348 N N -0.366 118.312 118.700 -0.037 0.000 2.857 348 N HA -0.298 4.442 4.740 0.000 0.000 0.242 348 N C -0.566 174.905 175.510 -0.066 0.000 0.983 348 N CA 0.740 53.756 53.050 -0.055 0.000 0.934 348 N CB -0.628 37.833 38.487 -0.044 0.000 1.115 348 N HN 0.663 nan 8.380 nan 0.000 0.593 349 A N 0.418 123.201 122.820 -0.063 0.000 2.267 349 A HA 0.745 5.065 4.320 0.000 0.000 0.271 349 A C 0.380 177.903 177.584 -0.102 0.000 1.131 349 A CA 0.276 52.268 52.037 -0.076 0.000 0.818 349 A CB 0.519 19.479 19.000 -0.067 0.000 1.118 349 A HN 0.334 nan 8.150 nan 0.000 0.501 350 M N -0.506 119.024 119.600 -0.116 0.000 2.534 350 M HA 0.644 5.124 4.480 0.000 0.000 0.280 350 M C -1.978 174.220 176.300 -0.170 0.000 1.217 350 M CA -0.748 54.441 55.300 -0.185 0.000 0.893 350 M CB 1.710 34.198 32.600 -0.186 0.000 1.730 350 M HN 0.744 nan 8.290 nan 0.000 0.483 351 F N 1.827 121.625 119.950 -0.252 0.000 2.415 351 F HA 0.674 5.201 4.527 0.000 0.000 0.348 351 F C 0.127 175.679 175.800 -0.413 0.000 1.119 351 F CA -1.240 56.415 58.000 -0.575 0.000 1.069 351 F CB 0.062 38.528 39.000 -0.889 0.000 1.124 351 F HN 0.537 nan 8.300 nan 0.000 0.472 352 V N 0.968 120.771 119.914 -0.186 0.000 3.209 352 V HA 0.180 4.300 4.120 0.000 0.000 0.305 352 V C -2.146 174.051 176.094 0.173 0.000 1.127 352 V CA -1.475 60.809 62.300 -0.027 0.000 1.235 352 V CB -0.378 31.424 31.823 -0.035 0.000 0.987 352 V HN 0.795 nan 8.190 nan 0.000 0.499 353 P HA 0.151 nan 4.420 nan 0.000 0.263 353 P C -0.661 176.843 177.300 0.341 0.000 1.195 353 P CA 0.835 64.082 63.100 0.244 0.000 0.762 353 P CB 0.008 31.793 31.700 0.141 0.000 0.799 354 H N 1.801 120.985 119.070 0.190 0.000 2.981 354 H HA 0.521 5.077 4.556 0.000 0.000 0.327 354 H C -1.424 174.046 175.328 0.235 0.000 1.342 354 H CA -0.945 55.213 56.048 0.182 0.000 1.123 354 H CB 0.855 30.710 29.762 0.155 0.000 1.851 354 H HN 0.496 nan 8.280 nan 0.000 0.531 355 Y N -0.514 119.784 120.300 -0.003 0.000 2.562 355 Y HA 0.498 5.048 4.550 0.000 0.000 0.345 355 Y C -1.228 174.677 175.900 0.010 0.000 1.045 355 Y CA -1.181 56.884 58.100 -0.059 0.000 1.028 355 Y CB 1.396 39.867 38.460 0.017 0.000 1.297 355 Y HN 0.525 nan 8.280 nan 0.000 0.463 356 N N 3.044 121.793 118.700 0.083 0.000 2.419 356 N HA 0.168 4.908 4.740 0.000 0.000 0.264 356 N C 0.176 175.773 175.510 0.145 0.000 1.031 356 N CA -0.220 52.846 53.050 0.027 0.000 0.951 356 N CB 2.001 40.500 38.487 0.019 0.000 1.101 356 N HN 0.725 nan 8.380 nan 0.000 0.488 357 L N 2.495 123.764 121.223 0.076 0.000 1.994 357 L HA -0.164 4.176 4.340 0.000 0.000 0.208 357 L C 1.487 178.431 176.870 0.123 0.000 1.071 357 L CA 1.449 56.404 54.840 0.193 0.000 0.745 357 L CB -0.361 41.766 42.059 0.113 0.000 0.892 357 L HN 0.628 nan 8.230 nan 0.000 0.431 358 N N -0.540 118.195 118.700 0.059 0.000 2.535 358 N HA 0.494 5.234 4.740 0.000 0.000 0.294 358 N C -0.611 174.908 175.510 0.016 0.000 1.408 358 N CA 0.362 53.433 53.050 0.034 0.000 0.927 358 N CB 0.739 39.237 38.487 0.019 0.000 1.276 358 N HN 0.132 nan 8.380 nan 0.000 0.505 359 A N 0.121 122.951 122.820 0.016 0.000 2.583 359 A HA 0.441 4.761 4.320 0.000 0.000 0.298 359 A C -1.455 176.119 177.584 -0.018 0.000 1.055 359 A CA -0.875 51.160 52.037 -0.004 0.000 0.714 359 A CB 0.737 19.733 19.000 -0.007 0.000 1.277 359 A HN 0.179 nan 8.150 nan 0.000 0.406 360 N N 0.750 119.427 118.700 -0.039 0.000 2.513 360 N HA 0.685 5.425 4.740 0.000 0.000 0.274 360 N C -0.333 175.144 175.510 -0.055 0.000 1.189 360 N CA 0.059 53.063 53.050 -0.077 0.000 0.975 360 N CB 1.404 39.831 38.487 -0.101 0.000 1.157 360 N HN 0.642 nan 8.380 nan 0.000 0.465 361 S N 0.693 116.347 115.700 -0.077 0.000 2.526 361 S HA 0.617 5.087 4.470 0.000 0.000 0.293 361 S C -0.347 174.218 174.600 -0.059 0.000 1.092 361 S CA -0.648 57.527 58.200 -0.042 0.000 0.980 361 S CB 1.319 64.492 63.200 -0.046 0.000 1.048 361 S HN 0.325 nan 8.310 nan 0.000 0.483 362 I N 2.344 122.929 120.570 0.025 0.000 2.537 362 I HA 0.335 4.505 4.170 0.000 0.000 0.276 362 I C -0.689 175.503 176.117 0.125 0.000 1.063 362 I CA -0.166 61.155 61.300 0.035 0.000 1.144 362 I CB 0.645 38.702 38.000 0.095 0.000 1.252 362 I HN 0.596 nan 8.210 nan 0.000 0.480 363 I N 5.456 126.046 120.570 0.033 0.000 2.436 363 I HA 0.047 4.217 4.170 0.000 0.000 0.289 363 I C -0.650 175.560 176.117 0.155 0.000 1.083 363 I CA -0.311 61.031 61.300 0.070 0.000 1.372 363 I CB 0.156 38.162 38.000 0.010 0.000 1.408 363 I HN 0.425 nan 8.210 nan 0.000 0.516 364 Y N 7.044 127.384 120.300 0.067 0.000 2.328 364 Y HA 0.601 5.151 4.550 -0.000 0.000 0.337 364 Y C -0.004 175.966 175.900 0.116 0.000 0.966 364 Y CA -1.398 56.758 58.100 0.093 0.000 1.136 364 Y CB 1.327 39.864 38.460 0.129 0.000 1.170 364 Y HN 0.604 nan 8.280 nan 0.000 0.470 365 A N 7.926 130.580 122.820 -0.276 0.000 2.376 365 A HA 0.329 4.649 4.320 0.000 0.000 0.298 365 A C 0.365 177.652 177.584 -0.494 0.000 1.271 365 A CA -0.330 51.570 52.037 -0.228 0.000 0.926 365 A CB -0.349 18.720 19.000 0.116 0.000 1.141 365 A HN 1.082 nan 8.150 nan 0.000 0.539 366 L N 1.899 122.906 121.223 -0.360 0.000 1.993 366 L HA -0.005 4.335 4.340 0.000 0.000 0.206 366 L C 1.190 178.015 176.870 -0.075 0.000 1.074 366 L CA 1.149 55.891 54.840 -0.164 0.000 0.746 366 L CB -0.231 41.869 42.059 0.068 0.000 0.896 366 L HN 0.802 nan 8.230 nan 0.000 0.435 367 N N -1.684 116.968 118.700 -0.081 0.000 2.312 367 N HA 0.508 5.248 4.740 0.000 0.000 0.296 367 N C -0.236 175.303 175.510 0.048 0.000 1.193 367 N CA 0.413 53.465 53.050 0.002 0.000 0.773 367 N CB 1.765 40.274 38.487 0.036 0.000 1.435 367 N HN 0.321 nan 8.380 nan 0.000 0.484 368 G N 1.182 110.052 108.800 0.117 0.000 2.645 368 G HA2 -0.203 3.757 3.960 0.000 0.000 0.239 368 G HA3 -0.203 3.757 3.960 0.000 0.000 0.239 368 G C -0.910 174.167 174.900 0.296 0.000 1.331 368 G CA 0.086 45.304 45.100 0.197 0.000 0.890 368 G HN 0.839 nan 8.290 nan 0.000 0.572 369 R N -0.547 120.135 120.500 0.302 0.000 2.774 369 R HA 0.782 5.122 4.340 0.000 0.000 0.272 369 R C -0.154 176.093 176.300 -0.090 0.000 1.000 369 R CA 0.091 56.300 56.100 0.181 0.000 0.906 369 R CB 1.441 31.792 30.300 0.085 0.000 1.227 369 R HN 2.173 nan 8.270 nan 0.000 0.468 370 A N 2.515 125.114 122.820 -0.367 0.000 2.552 370 A HA 0.669 4.989 4.320 0.000 0.000 0.288 370 A C -1.845 175.524 177.584 -0.357 0.000 1.193 370 A CA -0.862 50.791 52.037 -0.640 0.000 0.713 370 A CB 1.825 19.898 19.000 -1.546 0.000 1.305 370 A HN 0.599 nan 8.150 nan 0.000 0.424 371 L N 1.423 122.437 121.223 -0.349 0.000 2.427 371 L HA 0.566 4.906 4.340 0.000 0.000 0.264 371 L C -1.466 175.273 176.870 -0.219 0.000 0.989 371 L CA -0.323 54.383 54.840 -0.224 0.000 0.865 371 L CB 0.578 42.523 42.059 -0.191 0.000 1.209 371 L HN 0.640 nan 8.230 nan 0.000 0.430 372 I N 3.281 123.794 120.570 -0.095 0.000 2.577 372 I HA 0.406 4.576 4.170 0.000 0.000 0.305 372 I C -0.472 175.706 176.117 0.103 0.000 0.986 372 I CA -0.682 60.624 61.300 0.010 0.000 1.189 372 I CB 1.959 40.050 38.000 0.152 0.000 1.355 372 I HN 0.544 nan 8.210 nan 0.000 0.476 373 Q N 3.831 123.694 119.800 0.105 0.000 2.275 373 Q HA 0.475 4.815 4.340 0.000 0.000 0.266 373 Q C -1.456 174.637 176.000 0.155 0.000 1.002 373 Q CA -0.421 55.450 55.803 0.114 0.000 0.761 373 Q CB 3.270 32.018 28.738 0.016 0.000 1.255 373 Q HN 0.506 nan 8.270 nan 0.000 0.446 374 V N 2.905 122.948 119.914 0.215 0.000 2.531 374 V HA 0.754 4.874 4.120 0.000 0.000 0.301 374 V C -1.413 174.764 176.094 0.138 0.000 1.034 374 V CA -0.511 61.894 62.300 0.175 0.000 0.865 374 V CB 1.793 33.726 31.823 0.183 0.000 0.995 374 V HN 0.526 nan 8.190 nan 0.000 0.424 375 V N 7.419 127.368 119.914 0.059 0.000 2.628 375 V HA 0.707 4.827 4.120 0.000 0.000 0.306 375 V C -0.114 175.849 176.094 -0.218 0.000 1.045 375 V CA -0.230 62.043 62.300 -0.046 0.000 0.905 375 V CB 2.018 33.820 31.823 -0.036 0.000 0.997 375 V HN 1.210 nan 8.190 nan 0.000 0.436 376 N N 4.407 122.870 118.700 -0.395 0.000 2.620 376 N HA 0.208 4.948 4.740 0.000 0.000 0.307 376 N C 1.277 176.497 175.510 -0.483 0.000 1.316 376 N CA 0.334 52.902 53.050 -0.804 0.000 0.931 376 N CB -0.180 37.795 38.487 -0.852 0.000 1.116 376 N HN 0.825 nan 8.380 nan 0.000 0.573 377 C N -2.249 116.775 119.300 -0.461 0.000 2.432 377 C HA 0.119 4.579 4.460 0.000 0.000 0.280 377 C C 1.319 176.208 174.990 -0.169 0.000 1.353 377 C CA 0.239 59.105 59.018 -0.252 0.000 1.766 377 C CB -1.830 25.799 27.740 -0.184 0.000 1.924 377 C HN 0.721 nan 8.230 nan 0.000 0.509 378 N N 1.040 119.644 118.700 -0.160 0.000 2.383 378 N HA 0.367 5.107 4.740 0.000 0.000 0.192 378 N C 1.415 176.872 175.510 -0.088 0.000 1.141 378 N CA 0.744 53.733 53.050 -0.102 0.000 0.851 378 N CB 0.036 38.475 38.487 -0.080 0.000 0.976 378 N HN 0.754 nan 8.380 nan 0.000 0.465 379 G N 0.648 109.384 108.800 -0.107 0.000 2.179 379 G HA2 -0.320 3.640 3.960 0.000 0.000 0.260 379 G HA3 -0.320 3.640 3.960 0.000 0.000 0.260 379 G C -0.270 174.590 174.900 -0.066 0.000 0.977 379 G CA -0.161 44.894 45.100 -0.076 0.000 0.641 379 G HN 0.432 nan 8.290 nan 0.000 0.533 380 E N 0.260 120.413 120.200 -0.077 0.000 2.290 380 E HA 0.342 4.692 4.350 0.000 0.000 0.277 380 E C 0.601 177.176 176.600 -0.042 0.000 1.035 380 E CA -0.564 55.806 56.400 -0.051 0.000 0.873 380 E CB 0.770 30.445 29.700 -0.042 0.000 1.029 380 E HN 0.330 nan 8.360 nan 0.000 0.419 381 R N 3.280 123.772 120.500 -0.015 0.000 2.325 381 R HA 0.025 4.365 4.340 0.000 0.000 0.323 381 R C 0.735 177.062 176.300 0.045 0.000 1.177 381 R CA -0.182 55.925 56.100 0.012 0.000 1.018 381 R CB 0.039 30.340 30.300 0.002 0.000 1.070 381 R HN 0.502 nan 8.270 nan 0.000 0.495 382 V N 2.268 122.231 119.914 0.082 0.000 3.510 382 V HA 0.197 4.317 4.120 0.000 0.000 0.270 382 V C 0.079 176.319 176.094 0.244 0.000 1.201 382 V CA 0.345 62.729 62.300 0.140 0.000 1.166 382 V CB -1.044 30.880 31.823 0.168 0.000 0.825 382 V HN 0.556 nan 8.190 nan 0.000 0.484 383 F N 0.730 120.697 119.950 0.028 0.000 2.683 383 F HA 0.605 5.132 4.527 0.000 0.000 0.333 383 F C -1.833 173.965 175.800 -0.002 0.000 1.160 383 F CA -0.960 57.051 58.000 0.019 0.000 1.099 383 F CB 1.599 40.616 39.000 0.028 0.000 1.344 383 F HN 0.020 nan 8.300 nan 0.000 0.534 384 D N 4.371 124.478 120.400 -0.489 0.000 2.386 384 D HA 0.651 5.291 4.640 0.000 0.000 0.247 384 D C -0.262 175.682 176.300 -0.594 0.000 1.336 384 D CA 0.586 54.341 54.000 -0.410 0.000 0.976 384 D CB 1.279 41.961 40.800 -0.197 0.000 1.257 384 D HN 1.008 nan 8.370 nan 0.000 0.570 385 G N 2.815 111.199 108.800 -0.693 0.000 2.441 385 G HA2 0.388 4.348 3.960 0.000 0.000 0.225 385 G HA3 0.388 4.348 3.960 0.000 0.000 0.225 385 G C -1.581 173.113 174.900 -0.343 0.000 1.200 385 G CA -0.563 44.227 45.100 -0.517 0.000 0.947 385 G HN 0.419 nan 8.290 nan 0.000 0.484 386 E N -0.717 119.375 120.200 -0.179 0.000 2.256 386 E HA 0.632 4.982 4.350 0.000 0.000 0.268 386 E C -1.545 175.144 176.600 0.148 0.000 0.877 386 E CA -0.945 55.443 56.400 -0.019 0.000 0.757 386 E CB 2.753 32.422 29.700 -0.051 0.000 1.183 386 E HN 0.575 nan 8.360 nan 0.000 0.418 387 L N 3.267 124.587 121.223 0.161 0.000 2.262 387 L HA 0.253 4.593 4.340 0.000 0.000 0.288 387 L C -0.412 176.561 176.870 0.173 0.000 1.035 387 L CA 0.148 55.111 54.840 0.205 0.000 0.820 387 L CB 0.789 42.966 42.059 0.197 0.000 1.204 387 L HN 0.726 nan 8.230 nan 0.000 0.424 388 Q N 2.437 122.342 119.800 0.176 0.000 2.286 388 Q HA 0.525 4.865 4.340 0.000 0.000 0.250 388 Q C -0.631 175.465 176.000 0.160 0.000 1.021 388 Q CA -0.915 54.991 55.803 0.171 0.000 0.930 388 Q CB 0.748 29.559 28.738 0.122 0.000 1.266 388 Q HN 0.564 nan 8.270 nan 0.000 0.491 389 E N -0.295 119.980 120.200 0.125 0.000 2.492 389 E HA 0.069 4.419 4.350 0.000 0.000 0.266 389 E C 0.541 177.180 176.600 0.064 0.000 1.047 389 E CA 1.055 57.489 56.400 0.057 0.000 0.968 389 E CB -0.055 29.688 29.700 0.071 0.000 0.960 389 E HN 0.888 nan 8.360 nan 0.000 0.452 390 G N 1.894 110.686 108.800 -0.014 0.000 2.186 390 G HA2 -0.368 3.592 3.960 0.000 0.000 0.266 390 G HA3 -0.368 3.592 3.960 0.000 0.000 0.266 390 G C 0.346 175.495 174.900 0.416 0.000 0.982 390 G CA 1.015 46.250 45.100 0.225 0.000 0.670 390 G HN 0.456 nan 8.290 nan 0.000 0.533 391 R N -1.333 119.315 120.500 0.247 0.000 2.758 391 R HA 0.765 5.105 4.340 0.000 0.000 0.265 391 R C -0.606 175.887 176.300 0.321 0.000 1.016 391 R CA -0.489 55.836 56.100 0.376 0.000 1.040 391 R CB 2.008 32.468 30.300 0.267 0.000 1.152 391 R HN 0.246 nan 8.270 nan 0.000 0.503 392 V N 3.284 123.390 119.914 0.320 0.000 2.680 392 V HA 0.567 4.687 4.120 0.000 0.000 0.309 392 V C -1.605 174.499 176.094 0.017 0.000 1.052 392 V CA -0.850 61.532 62.300 0.136 0.000 0.908 392 V CB 1.842 33.632 31.823 -0.055 0.000 1.001 392 V HN 0.577 nan 8.190 nan 0.000 0.431 393 L N 7.227 128.401 121.223 -0.082 0.000 2.381 393 L HA 0.679 5.019 4.340 0.000 0.000 0.274 393 L C -0.887 175.825 176.870 -0.264 0.000 0.988 393 L CA 0.094 54.785 54.840 -0.248 0.000 0.824 393 L CB 1.608 43.485 42.059 -0.304 0.000 1.263 393 L HN 0.615 nan 8.230 nan 0.000 0.410 394 I N 5.607 125.970 120.570 -0.345 0.000 2.336 394 I HA 0.425 4.595 4.170 0.000 0.000 0.292 394 I C -0.745 175.189 176.117 -0.305 0.000 0.991 394 I CA -0.697 60.392 61.300 -0.352 0.000 1.227 394 I CB 1.746 39.454 38.000 -0.488 0.000 1.366 394 I HN 0.290 nan 8.210 nan 0.000 0.466 395 V N 8.828 128.592 119.914 -0.249 0.000 2.325 395 V HA 0.285 4.405 4.120 0.000 0.000 0.280 395 V C -1.999 173.930 176.094 -0.275 0.000 1.016 395 V CA -1.615 60.553 62.300 -0.221 0.000 0.818 395 V CB 1.341 33.098 31.823 -0.110 0.000 1.019 395 V HN 0.558 nan 8.190 nan 0.000 0.434 396 P HA -0.041 nan 4.420 nan 0.000 0.279 396 P C 0.977 178.114 177.300 -0.271 0.000 1.278 396 P CA 0.219 62.984 63.100 -0.557 0.000 0.846 396 P CB 0.634 31.629 31.700 -1.176 0.000 1.218 397 Q N -0.145 119.557 119.800 -0.164 0.000 1.916 397 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 397 Q C 1.083 177.169 176.000 0.144 0.000 0.983 397 Q CA 1.741 57.549 55.803 0.008 0.000 0.846 397 Q CB -0.404 28.347 28.738 0.021 0.000 0.909 397 Q HN 0.377 nan 8.270 nan 0.000 0.427 398 N N -0.597 118.242 118.700 0.231 0.000 2.268 398 N HA 0.089 4.829 4.740 0.000 0.000 0.204 398 N C -0.950 174.690 175.510 0.216 0.000 1.124 398 N CA -0.580 52.586 53.050 0.194 0.000 0.838 398 N CB 0.341 38.843 38.487 0.025 0.000 0.994 398 N HN 0.038 nan 8.380 nan 0.000 0.489 399 F N 1.422 121.360 119.950 -0.020 0.000 2.529 399 F HA 0.061 4.588 4.527 0.000 0.000 0.365 399 F C 0.771 176.573 175.800 0.003 0.000 1.102 399 F CA -0.798 57.188 58.000 -0.023 0.000 1.271 399 F CB 0.330 39.314 39.000 -0.027 0.000 1.120 399 F HN -0.271 nan 8.300 nan 0.000 0.579 400 V N 4.923 124.915 119.914 0.130 0.000 2.432 400 V HA 0.449 4.569 4.120 0.000 0.000 0.275 400 V C -0.083 176.066 176.094 0.092 0.000 1.043 400 V CA -0.691 61.675 62.300 0.110 0.000 0.925 400 V CB 1.124 33.002 31.823 0.091 0.000 0.985 400 V HN 0.560 nan 8.190 nan 0.000 0.466 401 V N 1.954 121.893 119.914 0.041 0.000 2.815 401 V HA 1.052 5.172 4.120 0.000 0.000 0.314 401 V C -0.047 176.204 176.094 0.261 0.000 1.064 401 V CA -0.858 61.519 62.300 0.129 0.000 0.952 401 V CB 1.566 33.498 31.823 0.182 0.000 1.020 401 V HN 1.116 nan 8.190 nan 0.000 0.439 402 A N 1.751 124.689 122.820 0.197 0.000 2.517 402 A HA 1.001 5.321 4.320 0.000 0.000 0.297 402 A C -0.564 176.884 177.584 -0.226 0.000 1.050 402 A CA -0.101 51.975 52.037 0.065 0.000 0.694 402 A CB 1.680 20.693 19.000 0.021 0.000 1.277 402 A HN 2.343 nan 8.150 nan 0.000 0.400 403 A N 1.652 124.072 122.820 -0.667 0.000 2.455 403 A HA 0.833 5.153 4.320 0.000 0.000 0.300 403 A C -0.520 176.704 177.584 -0.600 0.000 1.040 403 A CA -0.566 51.026 52.037 -0.741 0.000 0.697 403 A CB 1.294 19.585 19.000 -1.182 0.000 1.265 403 A HN 0.974 nan 8.150 nan 0.000 0.407 404 R N 1.834 122.086 120.500 -0.412 0.000 2.387 404 R HA 0.509 4.849 4.340 0.000 0.000 0.314 404 R C -0.408 175.702 176.300 -0.318 0.000 0.958 404 R CA -0.163 55.759 56.100 -0.297 0.000 0.846 404 R CB 1.354 31.532 30.300 -0.204 0.000 1.147 404 R HN 0.737 nan 8.270 nan 0.000 0.447 405 S N 2.735 118.293 115.700 -0.236 0.000 2.498 405 S HA 0.013 4.483 4.470 0.000 0.000 0.281 405 S C 0.562 175.092 174.600 -0.117 0.000 1.265 405 S CA 0.031 58.133 58.200 -0.164 0.000 1.071 405 S CB 0.852 64.048 63.200 -0.007 0.000 0.894 405 S HN 0.754 nan 8.310 nan 0.000 0.491 406 Q N 2.662 122.390 119.800 -0.121 0.000 2.246 406 Q HA 0.267 4.607 4.340 0.000 0.000 0.202 406 Q C -0.480 175.517 176.000 -0.005 0.000 0.883 406 Q CA -0.044 55.718 55.803 -0.068 0.000 0.952 406 Q CB 0.560 29.250 28.738 -0.081 0.000 1.078 406 Q HN 0.608 nan 8.270 nan 0.000 0.493 407 S N -0.543 115.180 115.700 0.039 0.000 2.596 407 S HA 0.249 4.719 4.470 0.000 0.000 0.270 407 S C -1.494 173.152 174.600 0.077 0.000 1.155 407 S CA -0.832 57.408 58.200 0.066 0.000 0.827 407 S CB 1.741 65.003 63.200 0.103 0.000 1.130 407 S HN 0.023 nan 8.310 nan 0.000 0.467 408 D N 2.270 122.708 120.400 0.062 0.000 2.485 408 D HA 0.433 5.073 4.640 0.000 0.000 0.221 408 D C -1.013 175.327 176.300 0.067 0.000 1.112 408 D CA -0.164 53.870 54.000 0.057 0.000 0.911 408 D CB 0.247 41.071 40.800 0.039 0.000 1.019 408 D HN 0.274 nan 8.370 nan 0.000 0.516 409 N N 1.042 119.789 118.700 0.079 0.000 2.292 409 N HA 0.311 5.051 4.740 0.000 0.000 0.303 409 N C -0.801 174.788 175.510 0.132 0.000 1.140 409 N CA -0.608 52.499 53.050 0.096 0.000 0.788 409 N CB 1.346 39.874 38.487 0.068 0.000 1.361 409 N HN 0.195 nan 8.380 nan 0.000 0.489 410 F N 1.055 121.022 119.950 0.027 0.000 2.420 410 F HA 0.336 4.863 4.527 0.000 0.000 0.352 410 F C -0.120 175.707 175.800 0.046 0.000 1.108 410 F CA -0.232 57.795 58.000 0.046 0.000 1.162 410 F CB 0.495 39.524 39.000 0.048 0.000 1.118 410 F HN 0.317 nan 8.300 nan 0.000 0.510 411 E N 6.614 126.460 120.200 -0.589 0.000 2.222 411 E HA 0.329 4.679 4.350 0.000 0.000 0.267 411 E C -1.571 174.604 176.600 -0.707 0.000 0.884 411 E CA -0.818 55.223 56.400 -0.598 0.000 0.764 411 E CB 2.209 31.803 29.700 -0.178 0.000 1.169 411 E HN 0.678 nan 8.360 nan 0.000 0.413 412 Y N -1.374 118.532 120.300 -0.657 0.000 2.638 412 Y HA 0.750 5.300 4.550 0.000 0.000 0.339 412 Y C -1.147 174.593 175.900 -0.266 0.000 1.084 412 Y CA -1.329 56.513 58.100 -0.430 0.000 1.068 412 Y CB 0.924 39.176 38.460 -0.346 0.000 1.294 412 Y HN 0.136 nan 8.280 nan 0.000 0.480 413 V N 0.790 120.674 119.914 -0.050 0.000 2.482 413 V HA 0.539 4.659 4.120 0.000 0.000 0.295 413 V C -0.597 175.335 176.094 -0.270 0.000 1.026 413 V CA -0.735 61.343 62.300 -0.370 0.000 0.856 413 V CB 0.991 32.332 31.823 -0.803 0.000 1.001 413 V HN 0.821 nan 8.190 nan 0.000 0.424 414 S N 4.223 119.796 115.700 -0.212 0.000 2.474 414 S HA 0.730 5.200 4.470 0.000 0.000 0.321 414 S C -0.857 173.591 174.600 -0.253 0.000 1.080 414 S CA -0.371 57.758 58.200 -0.118 0.000 1.106 414 S CB 0.201 63.426 63.200 0.043 0.000 0.984 414 S HN 0.456 nan 8.310 nan 0.000 0.464 415 F N 4.926 124.868 119.950 -0.013 0.000 2.375 415 F HA 0.409 4.936 4.527 -0.000 0.000 0.362 415 F C 0.950 176.726 175.800 -0.039 0.000 1.129 415 F CA -0.685 57.296 58.000 -0.032 0.000 1.154 415 F CB 0.710 39.686 39.000 -0.040 0.000 1.205 415 F HN 0.188 nan 8.300 nan 0.000 0.513 416 K N 1.411 121.877 120.400 0.111 0.000 2.143 416 K HA 0.290 4.610 4.320 0.000 0.000 0.272 416 K C 0.361 176.989 176.600 0.046 0.000 1.001 416 K CA -0.381 55.935 56.287 0.048 0.000 0.915 416 K CB 1.312 33.818 32.500 0.010 0.000 1.047 416 K HN 0.558 nan 8.250 nan 0.000 0.458 417 T N 0.199 114.763 114.554 0.016 0.000 3.598 417 T HA 0.270 4.620 4.350 0.000 0.000 0.343 417 T C -0.082 174.614 174.700 -0.007 0.000 1.697 417 T CA -0.705 61.396 62.100 0.002 0.000 1.247 417 T CB -0.567 68.294 68.868 -0.012 0.000 1.210 417 T HN 0.492 nan 8.240 nan 0.000 0.820 418 N N 1.877 120.573 118.700 -0.007 0.000 4.091 418 N HA -0.015 4.725 4.740 0.000 0.000 0.196 418 N C -0.150 175.347 175.510 -0.021 0.000 1.048 418 N CA -0.273 52.768 53.050 -0.016 0.000 1.120 418 N CB 1.741 40.219 38.487 -0.014 0.000 1.637 418 N HN 0.535 nan 8.380 nan 0.000 0.727 419 D N 0.540 120.921 120.400 -0.031 0.000 2.310 419 D HA -0.078 4.562 4.640 0.000 0.000 0.212 419 D C 0.105 176.381 176.300 -0.039 0.000 0.965 419 D CA 0.962 54.936 54.000 -0.045 0.000 0.879 419 D CB 0.061 40.828 40.800 -0.054 0.000 0.921 419 D HN 0.501 nan 8.370 nan 0.000 0.510 420 T N -0.414 114.121 114.554 -0.031 0.000 3.418 420 T HA 0.323 4.673 4.350 0.000 0.000 0.315 420 T C -2.742 171.942 174.700 -0.027 0.000 1.447 420 T CA -1.550 60.533 62.100 -0.029 0.000 1.641 420 T CB 1.534 70.387 68.868 -0.025 0.000 0.904 420 T HN -0.065 nan 8.240 nan 0.000 0.640 421 P HA 0.270 nan 4.420 nan 0.000 0.268 421 P C -0.615 176.661 177.300 -0.040 0.000 1.205 421 P CA -0.327 62.755 63.100 -0.030 0.000 0.771 421 P CB 0.860 32.540 31.700 -0.033 0.000 0.858 422 M N 3.660 123.237 119.600 -0.038 0.000 2.243 422 M HA 0.448 4.928 4.480 0.000 0.000 0.324 422 M C 0.237 176.485 176.300 -0.087 0.000 1.031 422 M CA -0.905 54.363 55.300 -0.054 0.000 0.949 422 M CB 1.733 34.312 32.600 -0.036 0.000 1.615 422 M HN 0.301 nan 8.290 nan 0.000 0.430 423 I N -0.528 119.976 120.570 -0.109 0.000 2.562 423 I HA 0.945 5.115 4.170 0.000 0.000 0.301 423 I C -0.022 175.965 176.117 -0.217 0.000 1.003 423 I CA -0.593 60.620 61.300 -0.146 0.000 1.127 423 I CB 2.090 40.065 38.000 -0.041 0.000 1.304 423 I HN 0.694 nan 8.210 nan 0.000 0.446 424 G N 2.925 111.452 108.800 -0.454 0.000 3.039 424 G HA2 0.394 4.354 3.960 0.000 0.000 0.329 424 G HA3 0.394 4.354 3.960 0.000 0.000 0.329 424 G C -0.402 174.350 174.900 -0.248 0.000 1.361 424 G CA -0.386 44.402 45.100 -0.520 0.000 1.088 424 G HN 0.756 nan 8.290 nan 0.000 0.501 425 T N 2.567 117.122 114.554 0.001 0.000 2.834 425 T HA 0.158 4.508 4.350 0.000 0.000 0.298 425 T C 1.390 176.181 174.700 0.151 0.000 0.966 425 T CA -0.525 61.665 62.100 0.149 0.000 1.141 425 T CB 0.379 69.333 68.868 0.143 0.000 0.905 425 T HN 0.145 nan 8.240 nan 0.000 0.535 426 L N 3.831 125.170 121.223 0.194 0.000 2.446 426 L HA 0.390 4.730 4.340 0.000 0.000 0.219 426 L C 1.226 178.164 176.870 0.114 0.000 1.116 426 L CA 0.646 55.589 54.840 0.172 0.000 0.844 426 L CB -1.229 40.941 42.059 0.186 0.000 0.970 426 L HN 0.783 nan 8.230 nan 0.000 0.457 427 A N -1.278 121.599 122.820 0.094 0.000 2.398 427 A HA 0.725 5.045 4.320 0.000 0.000 0.301 427 A C 0.014 177.634 177.584 0.060 0.000 1.041 427 A CA 0.229 52.299 52.037 0.056 0.000 0.711 427 A CB 1.675 20.696 19.000 0.035 0.000 1.240 427 A HN 0.304 nan 8.150 nan 0.000 0.420 428 G N -0.594 108.237 108.800 0.051 0.000 2.369 428 G HA2 0.561 4.521 3.960 0.000 0.000 0.293 428 G HA3 0.561 4.521 3.960 0.000 0.000 0.293 428 G C 0.556 175.484 174.900 0.046 0.000 1.301 428 G CA 0.142 45.280 45.100 0.064 0.000 0.913 428 G HN 1.789 nan 8.290 nan 0.000 0.540 429 A N -0.272 122.579 122.820 0.053 0.000 2.015 429 A HA 0.056 4.376 4.320 0.000 0.000 0.219 429 A C 2.020 179.625 177.584 0.035 0.000 1.163 429 A CA 2.397 54.452 52.037 0.029 0.000 0.646 429 A CB -0.541 18.480 19.000 0.034 0.000 0.806 429 A HN 1.139 nan 8.150 nan 0.000 0.448 430 N N 0.489 119.220 118.700 0.051 0.000 2.402 430 N HA -0.036 4.704 4.740 0.000 0.000 0.174 430 N C 0.939 176.479 175.510 0.049 0.000 1.027 430 N CA 0.826 53.904 53.050 0.046 0.000 0.891 430 N CB -1.241 37.275 38.487 0.050 0.000 1.016 430 N HN 0.407 nan 8.380 nan 0.000 0.439 431 S N 0.574 116.311 115.700 0.061 0.000 2.513 431 S HA -0.142 4.328 4.470 0.000 0.000 0.288 431 S C 1.330 175.976 174.600 0.076 0.000 1.300 431 S CA -0.210 58.033 58.200 0.072 0.000 1.027 431 S CB 0.278 63.523 63.200 0.076 0.000 0.780 431 S HN 0.118 nan 8.310 nan 0.000 0.492 432 L N 1.758 123.042 121.223 0.101 0.000 2.046 432 L HA -0.017 4.323 4.340 0.000 0.000 0.208 432 L C 2.504 179.444 176.870 0.116 0.000 1.077 432 L CA 1.541 56.451 54.840 0.116 0.000 0.747 432 L CB -1.003 41.154 42.059 0.164 0.000 0.896 432 L HN 0.737 nan 8.230 nan 0.000 0.432 433 L N -0.976 120.324 121.223 0.128 0.000 2.131 433 L HA -0.231 4.109 4.340 0.000 0.000 0.210 433 L C 2.269 179.196 176.870 0.096 0.000 1.092 433 L CA 1.355 56.279 54.840 0.140 0.000 0.759 433 L CB -0.896 41.239 42.059 0.127 0.000 0.903 433 L HN 0.485 nan 8.230 nan 0.000 0.435 434 N N 0.329 119.070 118.700 0.069 0.000 2.166 434 N HA -0.147 4.593 4.740 0.000 0.000 0.186 434 N C 1.726 177.264 175.510 0.047 0.000 1.019 434 N CA 1.350 54.429 53.050 0.048 0.000 0.856 434 N CB 0.137 38.647 38.487 0.037 0.000 0.993 434 N HN 0.305 nan 8.380 nan 0.000 0.426 435 A N 0.768 123.620 122.820 0.055 0.000 2.169 435 A HA 0.125 4.445 4.320 0.000 0.000 0.212 435 A C 0.941 178.556 177.584 0.052 0.000 1.153 435 A CA 0.062 52.128 52.037 0.048 0.000 0.756 435 A CB -0.033 18.996 19.000 0.048 0.000 0.813 435 A HN 0.143 nan 8.150 nan 0.000 0.471 436 L N 1.287 122.550 121.223 0.066 0.000 2.360 436 L HA 0.221 4.561 4.340 0.000 0.000 0.276 436 L C -2.260 174.646 176.870 0.061 0.000 1.121 436 L CA -2.011 52.870 54.840 0.069 0.000 0.845 436 L CB 0.666 42.783 42.059 0.096 0.000 1.143 436 L HN 0.026 nan 8.230 nan 0.000 0.452 437 P HA -0.125 nan 4.420 nan 0.000 0.264 437 P C 0.509 177.843 177.300 0.056 0.000 1.173 437 P CA 0.340 63.468 63.100 0.048 0.000 0.761 437 P CB 0.529 32.256 31.700 0.045 0.000 0.794 438 E N 2.004 122.231 120.200 0.044 0.000 2.160 438 E HA -0.270 4.080 4.350 0.000 0.000 0.195 438 E C 1.537 178.158 176.600 0.035 0.000 0.991 438 E CA 1.184 57.607 56.400 0.039 0.000 0.810 438 E CB 0.118 29.831 29.700 0.022 0.000 0.742 438 E HN 0.544 nan 8.360 nan 0.000 0.466 439 E N -0.217 120.008 120.200 0.043 0.000 2.107 439 E HA -0.137 4.213 4.350 0.000 0.000 0.191 439 E C 2.167 178.836 176.600 0.115 0.000 0.982 439 E CA 1.173 57.606 56.400 0.054 0.000 0.809 439 E CB 0.205 29.957 29.700 0.087 0.000 0.756 439 E HN 0.262 nan 8.360 nan 0.000 0.459 440 V N -0.564 119.419 119.914 0.114 0.000 2.871 440 V HA -0.073 4.047 4.120 0.000 0.000 0.256 440 V C 2.086 178.231 176.094 0.084 0.000 1.082 440 V CA 1.217 63.589 62.300 0.120 0.000 1.105 440 V CB -0.302 31.560 31.823 0.065 0.000 0.713 440 V HN 0.309 nan 8.190 nan 0.000 0.473 441 I N -0.080 120.549 120.570 0.099 0.000 2.500 441 I HA -0.164 4.006 4.170 0.000 0.000 0.252 441 I C 2.663 178.900 176.117 0.200 0.000 1.142 441 I CA 1.322 62.734 61.300 0.187 0.000 1.451 441 I CB 0.038 38.172 38.000 0.224 0.000 1.093 441 I HN 0.365 nan 8.210 nan 0.000 0.430 442 Q N -0.136 119.695 119.800 0.051 0.000 2.030 442 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 442 Q C 1.981 177.915 176.000 -0.110 0.000 0.986 442 Q CA 2.316 58.079 55.803 -0.068 0.000 0.843 442 Q CB -0.306 28.268 28.738 -0.274 0.000 0.904 442 Q HN 0.646 nan 8.270 nan 0.000 0.420 443 H N -1.002 118.082 119.070 0.023 0.000 2.457 443 H HA -0.060 4.496 4.556 -0.000 0.000 0.294 443 H C 2.318 177.600 175.328 -0.076 0.000 1.064 443 H CA 1.558 57.596 56.048 -0.016 0.000 1.330 443 H CB 0.122 29.869 29.762 -0.024 0.000 1.395 443 H HN 0.376 nan 8.280 nan 0.000 0.541 444 T N -2.170 112.333 114.554 -0.085 0.000 3.043 444 T HA -0.058 4.292 4.350 0.000 0.000 0.263 444 T C 0.970 175.416 174.700 -0.422 0.000 1.094 444 T CA 0.542 62.445 62.100 -0.328 0.000 1.127 444 T CB -0.071 68.437 68.868 -0.600 0.000 0.905 444 T HN 0.170 nan 8.240 nan 0.000 0.490 445 F N 1.362 121.320 119.950 0.014 0.000 2.654 445 F HA 0.450 4.977 4.527 -0.000 0.000 0.303 445 F C 0.675 176.471 175.800 -0.008 0.000 1.099 445 F CA -1.424 56.576 58.000 0.001 0.000 1.270 445 F CB -0.829 38.168 39.000 -0.005 0.000 1.024 445 F HN 0.109 nan 8.300 nan 0.000 0.548 446 N N 1.941 120.712 118.700 0.118 0.000 2.642 446 N HA -0.205 4.535 4.740 0.000 0.000 0.269 446 N C -1.407 174.136 175.510 0.054 0.000 1.073 446 N CA 0.418 53.507 53.050 0.066 0.000 0.748 446 N CB -0.864 37.659 38.487 0.060 0.000 0.894 446 N HN 0.351 nan 8.380 nan 0.000 0.548 447 L N 0.243 121.482 121.223 0.026 0.000 2.359 447 L HA 0.523 4.863 4.340 0.000 0.000 0.256 447 L C 0.364 177.211 176.870 -0.038 0.000 1.026 447 L CA -1.159 53.685 54.840 0.008 0.000 0.828 447 L CB 1.846 43.926 42.059 0.036 0.000 1.406 447 L HN 0.053 nan 8.230 nan 0.000 0.413 448 K N -0.146 120.237 120.400 -0.029 0.000 2.098 448 K HA 0.246 4.566 4.320 0.000 0.000 0.257 448 K C 0.812 177.391 176.600 -0.035 0.000 0.999 448 K CA -0.347 55.918 56.287 -0.037 0.000 0.924 448 K CB 1.685 34.170 32.500 -0.024 0.000 1.028 448 K HN 0.608 nan 8.250 nan 0.000 0.466 449 S N 0.961 116.638 115.700 -0.037 0.000 2.368 449 S HA -0.255 4.215 4.470 0.000 0.000 0.226 449 S C 1.859 176.448 174.600 -0.019 0.000 1.044 449 S CA 1.782 59.966 58.200 -0.027 0.000 1.062 449 S CB -0.097 63.091 63.200 -0.020 0.000 0.931 449 S HN 0.664 nan 8.310 nan 0.000 0.440 450 Q N 0.381 120.170 119.800 -0.019 0.000 2.226 450 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 450 Q C 2.017 178.003 176.000 -0.022 0.000 0.975 450 Q CA 1.643 57.435 55.803 -0.018 0.000 0.866 450 Q CB -0.348 28.380 28.738 -0.017 0.000 0.915 450 Q HN 0.759 nan 8.270 nan 0.000 0.440 451 Q N -0.868 118.918 119.800 -0.024 0.000 2.269 451 Q HA 0.060 4.400 4.340 0.000 0.000 0.201 451 Q C 1.978 177.956 176.000 -0.036 0.000 0.946 451 Q CA 0.793 56.578 55.803 -0.032 0.000 0.877 451 Q CB 0.071 28.790 28.738 -0.031 0.000 0.963 451 Q HN 0.423 nan 8.270 nan 0.000 0.472 452 A N 1.444 124.251 122.820 -0.022 0.000 1.898 452 A HA -0.176 4.144 4.320 0.000 0.000 0.216 452 A C 1.988 179.563 177.584 -0.016 0.000 1.181 452 A CA 1.090 53.121 52.037 -0.009 0.000 0.620 452 A CB -0.315 18.691 19.000 0.009 0.000 0.819 452 A HN 0.178 nan 8.150 nan 0.000 0.442 453 R N -0.653 119.837 120.500 -0.017 0.000 2.120 453 R HA -0.148 4.192 4.340 0.000 0.000 0.234 453 R C 2.437 178.719 176.300 -0.030 0.000 1.123 453 R CA 1.530 57.619 56.100 -0.019 0.000 0.975 453 R CB -0.299 29.991 30.300 -0.018 0.000 0.866 453 R HN 0.679 nan 8.270 nan 0.000 0.446 454 Q N 0.329 120.107 119.800 -0.037 0.000 2.084 454 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 454 Q C 2.162 178.129 176.000 -0.055 0.000 0.978 454 Q CA 1.341 57.117 55.803 -0.046 0.000 0.844 454 Q CB -0.062 28.647 28.738 -0.048 0.000 0.898 454 Q HN 0.402 nan 8.270 nan 0.000 0.426 455 I N 0.641 121.171 120.570 -0.067 0.000 2.252 455 I HA -0.273 3.897 4.170 0.000 0.000 0.245 455 I C 1.794 177.881 176.117 -0.050 0.000 1.102 455 I CA 1.252 62.502 61.300 -0.084 0.000 1.385 455 I CB -0.128 37.790 38.000 -0.135 0.000 1.064 455 I HN 0.114 nan 8.210 nan 0.000 0.414 456 K N 0.421 120.804 120.400 -0.029 0.000 2.486 456 K HA 0.021 4.341 4.320 0.000 0.000 0.194 456 K C 0.816 177.401 176.600 -0.025 0.000 1.033 456 K CA 0.604 56.883 56.287 -0.013 0.000 1.004 456 K CB 0.103 32.604 32.500 0.001 0.000 0.798 456 K HN 0.348 nan 8.250 nan 0.000 0.495 457 N N -0.381 118.295 118.700 -0.039 0.000 2.104 457 N HA 0.025 4.765 4.740 0.000 0.000 0.227 457 N C 0.724 176.191 175.510 -0.072 0.000 1.321 457 N CA 0.004 53.023 53.050 -0.052 0.000 0.877 457 N CB 0.187 38.646 38.487 -0.047 0.000 1.117 457 N HN -0.003 nan 8.380 nan 0.000 0.486 458 N N 1.800 120.461 118.700 -0.064 0.000 2.018 458 N HA -0.135 4.605 4.740 0.000 0.000 0.196 458 N C 0.601 176.056 175.510 -0.092 0.000 1.043 458 N CA 1.207 54.216 53.050 -0.069 0.000 0.856 458 N CB -0.601 37.854 38.487 -0.053 0.000 1.042 458 N HN 0.271 nan 8.380 nan 0.000 0.423 459 N N 1.527 120.182 118.700 -0.076 0.000 2.415 459 N HA 0.110 4.850 4.740 0.000 0.000 0.246 459 N C -2.244 173.172 175.510 -0.157 0.000 1.078 459 N CA -1.656 51.347 53.050 -0.077 0.000 0.942 459 N CB 1.037 39.523 38.487 -0.001 0.000 1.140 459 N HN 0.118 nan 8.380 nan 0.000 0.501 460 P HA 0.187 nan 4.420 nan 0.000 0.261 460 P C -0.844 176.208 177.300 -0.414 0.000 1.352 460 P CA -0.079 62.768 63.100 -0.422 0.000 0.891 460 P CB -0.073 31.319 31.700 -0.514 0.000 1.383 461 F N 0.717 120.666 119.950 -0.002 0.000 2.425 461 F HA 0.451 4.978 4.527 -0.000 0.000 0.331 461 F C 1.117 176.932 175.800 0.025 0.000 1.085 461 F CA -1.310 56.694 58.000 0.006 0.000 1.028 461 F CB 1.033 40.029 39.000 -0.006 0.000 1.177 461 F HN -0.369 nan 8.300 nan 0.000 0.487 462 K N 3.096 123.661 120.400 0.275 0.000 2.276 462 K HA 0.165 4.485 4.320 0.000 0.000 0.285 462 K C 0.555 177.307 176.600 0.254 0.000 1.062 462 K CA -0.242 56.166 56.287 0.201 0.000 0.918 462 K CB -0.071 32.521 32.500 0.153 0.000 1.055 462 K HN 0.664 nan 8.250 nan 0.000 0.477 463 F N 2.464 122.434 119.950 0.033 0.000 2.619 463 F HA -0.392 4.135 4.527 0.000 0.000 0.604 463 F C -0.781 175.041 175.800 0.037 0.000 0.498 463 F CA 1.430 59.423 58.000 -0.012 0.000 0.749 463 F CB -0.732 38.223 39.000 -0.075 0.000 1.621 463 F HN 0.488 nan 8.300 nan 0.000 0.256 464 L N 0.373 121.611 121.223 0.026 0.000 2.346 464 L HA 0.685 5.025 4.340 0.000 0.000 0.276 464 L C -0.695 176.123 176.870 -0.085 0.000 1.006 464 L CA -0.792 54.008 54.840 -0.067 0.000 0.817 464 L CB 1.652 43.712 42.059 0.000 0.000 1.272 464 L HN -0.042 nan 8.230 nan 0.000 0.421 465 V N 6.294 126.146 119.914 -0.103 0.000 2.487 465 V HA 0.654 4.774 4.120 0.000 0.000 0.298 465 V C -2.330 173.678 176.094 -0.143 0.000 1.028 465 V CA -2.182 60.076 62.300 -0.069 0.000 0.860 465 V CB 2.306 34.144 31.823 0.025 0.000 0.991 465 V HN 0.619 nan 8.190 nan 0.000 0.427 466 P HA 0.183 nan 4.420 nan 0.000 0.271 466 P C -2.696 174.557 177.300 -0.077 0.000 1.233 466 P CA -0.521 62.479 63.100 -0.168 0.000 0.795 466 P CB -0.252 31.341 31.700 -0.179 0.000 0.936 467 P HA 0.021 nan 4.420 nan 0.000 0.269 467 P C 0.788 178.072 177.300 -0.027 0.000 1.215 467 P CA 0.042 63.115 63.100 -0.045 0.000 0.780 467 P CB 0.245 31.921 31.700 -0.040 0.000 0.898 468 Q N 1.015 120.798 119.800 -0.027 0.000 2.268 468 Q HA -0.253 4.087 4.340 0.000 0.000 0.210 468 Q C -0.403 175.592 176.000 -0.009 0.000 0.988 468 Q CA 1.330 57.123 55.803 -0.017 0.000 0.883 468 Q CB -0.320 28.402 28.738 -0.026 0.000 0.911 468 Q HN 0.419 nan 8.270 nan 0.000 0.430 469 E N -0.509 119.684 120.200 -0.011 0.000 5.777 469 E HA -0.107 4.243 4.350 0.000 0.000 0.177 469 E C -1.509 175.086 176.600 -0.009 0.000 1.390 469 E CA 0.624 57.020 56.400 -0.007 0.000 1.310 469 E CB -0.956 28.745 29.700 0.002 0.000 0.995 469 E HN 0.263 nan 8.360 nan 0.000 0.328 470 S N 0.000 115.693 115.700 -0.012 0.000 2.498 470 S HA 0.000 4.470 4.470 0.000 0.000 0.327 470 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 470 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517