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 1fxz_1_B DATA FIRST_RESID 10 DATA SEQUENCE NEcQIQKLNA LKPDNRIESE GGLIETWNPN NKPFQcAGVA LSRCTLNRNA DATA SEQUENCE LRRPSYTNGP QEIYIQQGKG IFGMIYPGcP STXXXXXXXX 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 0.000 175.521 175.510 0.019 0.000 1.280 10 N CA 0.000 53.061 53.050 0.018 0.000 0.885 10 N CB 0.000 38.500 38.487 0.022 0.000 1.341 11 E N -0.580 119.627 120.200 0.012 0.000 2.086 11 E HA -0.200 4.150 4.350 0.000 0.000 0.200 11 E C 0.591 177.190 176.600 -0.002 0.000 1.012 11 E CA 1.510 57.913 56.400 0.004 0.000 0.812 11 E CB -0.108 29.590 29.700 -0.003 0.000 0.743 11 E HN 0.392 nan 8.360 nan 0.000 0.453 12 c N 1.115 119.718 118.600 0.003 0.000 2.625 12 c HA 0.117 4.687 4.570 0.000 0.000 0.285 12 c C 1.030 175.166 174.090 0.076 0.000 1.279 12 c CA -0.479 55.850 56.329 0.000 0.000 1.698 12 c CB -1.384 41.120 42.510 -0.011 0.000 1.821 12 c HN 0.418 nan 8.230 nan 0.000 0.600 13 Q N 1.765 121.607 119.800 0.070 0.000 3.027 13 Q HA 0.319 4.659 4.340 0.000 0.000 0.260 13 Q C -0.562 175.492 176.000 0.089 0.000 1.379 13 Q CA 0.040 55.898 55.803 0.092 0.000 1.038 13 Q CB -0.150 28.621 28.738 0.055 0.000 1.578 13 Q HN 0.633 nan 8.270 nan 0.000 0.571 14 I N 2.763 123.413 120.570 0.134 0.000 2.371 14 I HA -0.020 4.150 4.170 0.000 0.000 0.290 14 I C 1.360 177.557 176.117 0.133 0.000 1.028 14 I CA -0.204 61.161 61.300 0.109 0.000 1.345 14 I CB 1.545 39.581 38.000 0.060 0.000 1.407 14 I HN 0.597 nan 8.210 nan 0.000 0.501 15 Q N 6.237 126.089 119.800 0.087 0.000 2.036 15 Q HA 0.155 4.495 4.340 0.000 0.000 0.195 15 Q C -0.097 175.957 176.000 0.090 0.000 0.971 15 Q CA 0.568 56.417 55.803 0.077 0.000 0.826 15 Q CB 0.233 29.004 28.738 0.056 0.000 0.896 15 Q HN 0.528 nan 8.270 nan 0.000 0.449 16 K N 0.556 121.008 120.400 0.088 0.000 2.513 16 K HA 0.480 4.800 4.320 0.000 0.000 0.251 16 K C -1.373 175.287 176.600 0.099 0.000 0.939 16 K CA -0.397 55.957 56.287 0.111 0.000 0.793 16 K CB 2.454 35.016 32.500 0.104 0.000 1.241 16 K HN 0.036 nan 8.250 nan 0.000 0.431 17 L N 1.902 123.201 121.223 0.128 0.000 2.400 17 L HA 0.508 4.848 4.340 0.000 0.000 0.264 17 L C -0.477 176.462 176.870 0.116 0.000 1.061 17 L CA -0.881 53.970 54.840 0.018 0.000 0.799 17 L CB 1.079 43.054 42.059 -0.141 0.000 1.240 17 L HN 0.737 nan 8.230 nan 0.000 0.461 18 N N -0.587 118.101 118.700 -0.020 0.000 2.504 18 N HA 0.473 5.213 4.740 0.000 0.000 0.268 18 N C -1.217 174.304 175.510 0.018 0.000 1.184 18 N CA -0.700 52.435 53.050 0.142 0.000 0.875 18 N CB 1.493 40.079 38.487 0.165 0.000 1.630 18 N HN 0.612 nan 8.380 nan 0.000 0.486 19 A N 1.514 124.431 122.820 0.162 0.000 2.444 19 A HA 0.366 4.686 4.320 0.000 0.000 0.287 19 A C -0.176 177.528 177.584 0.200 0.000 1.195 19 A CA -0.237 51.883 52.037 0.139 0.000 0.858 19 A CB -0.693 18.461 19.000 0.255 0.000 1.117 19 A HN 0.608 nan 8.150 nan 0.000 0.521 20 L N 3.280 124.643 121.223 0.233 0.000 2.326 20 L HA 0.407 4.747 4.340 0.000 0.000 0.278 20 L C 0.571 177.802 176.870 0.602 0.000 1.092 20 L CA -0.425 54.643 54.840 0.381 0.000 0.810 20 L CB 1.050 43.390 42.059 0.468 0.000 1.153 20 L HN 0.850 nan 8.230 nan 0.000 0.439 21 K N 3.147 123.795 120.400 0.414 0.000 2.281 21 K HA 0.692 5.012 4.320 0.000 0.000 0.242 21 K C -2.739 173.730 176.600 -0.218 0.000 0.971 21 K CA -1.978 54.470 56.287 0.268 0.000 0.834 21 K CB 1.330 33.918 32.500 0.146 0.000 1.181 21 K HN 0.190 nan 8.250 nan 0.000 0.435 22 P HA -0.032 nan 4.420 nan 0.000 0.272 22 P C -0.700 176.372 177.300 -0.381 0.000 1.230 22 P CA 0.055 62.520 63.100 -1.059 0.000 0.788 22 P CB 0.680 31.608 31.700 -1.287 0.000 0.949 23 D N -0.669 119.604 120.400 -0.212 0.000 2.479 23 D HA 0.036 4.676 4.640 0.000 0.000 0.221 23 D C -0.117 176.158 176.300 -0.041 0.000 1.104 23 D CA 0.112 54.081 54.000 -0.052 0.000 0.849 23 D CB 0.052 40.890 40.800 0.064 0.000 1.072 23 D HN 0.170 nan 8.370 nan 0.000 0.502 24 N N 0.540 119.213 118.700 -0.045 0.000 2.319 24 N HA 0.451 5.191 4.740 0.000 0.000 0.305 24 N C -1.480 173.974 175.510 -0.093 0.000 1.103 24 N CA -0.519 52.487 53.050 -0.074 0.000 0.815 24 N CB 2.043 40.483 38.487 -0.079 0.000 1.288 24 N HN -0.024 nan 8.380 nan 0.000 0.493 25 R N 2.591 123.037 120.500 -0.090 0.000 2.535 25 R HA 0.515 4.855 4.340 0.000 0.000 0.274 25 R C -1.512 174.746 176.300 -0.070 0.000 1.090 25 R CA -0.449 55.605 56.100 -0.075 0.000 0.930 25 R CB 0.965 31.225 30.300 -0.066 0.000 1.223 25 R HN 0.551 nan 8.270 nan 0.000 0.441 26 I N 3.272 123.805 120.570 -0.061 0.000 2.476 26 I HA 0.194 4.364 4.170 0.000 0.000 0.281 26 I C -0.636 175.455 176.117 -0.044 0.000 1.040 26 I CA -0.655 60.609 61.300 -0.061 0.000 1.094 26 I CB 2.097 40.051 38.000 -0.077 0.000 1.219 26 I HN 0.561 nan 8.210 nan 0.000 0.450 27 E N 4.040 124.217 120.200 -0.038 0.000 2.029 27 E HA 0.127 4.477 4.350 0.000 0.000 0.276 27 E C -0.133 176.449 176.600 -0.031 0.000 1.163 27 E CA 0.152 56.536 56.400 -0.027 0.000 0.909 27 E CB 0.723 30.410 29.700 -0.022 0.000 1.046 27 E HN 0.422 nan 8.360 nan 0.000 0.406 28 S N 2.306 117.991 115.700 -0.027 0.000 2.652 28 S HA 0.034 4.504 4.470 0.000 0.000 0.270 28 S C 1.256 175.846 174.600 -0.017 0.000 1.243 28 S CA -0.582 57.598 58.200 -0.032 0.000 0.999 28 S CB 1.165 64.345 63.200 -0.034 0.000 0.973 28 S HN 0.741 nan 8.310 nan 0.000 0.544 29 E N 2.140 122.328 120.200 -0.019 0.000 2.048 29 E HA -0.193 4.157 4.350 0.000 0.000 0.202 29 E C 1.249 177.855 176.600 0.009 0.000 1.021 29 E CA 1.655 58.050 56.400 -0.007 0.000 0.825 29 E CB -0.618 29.077 29.700 -0.009 0.000 0.756 29 E HN 0.771 nan 8.360 nan 0.000 0.454 30 G N -0.637 108.175 108.800 0.020 0.000 3.523 30 G HA2 0.469 4.429 3.960 0.000 0.000 0.270 30 G HA3 0.469 4.429 3.960 0.000 0.000 0.270 30 G C 0.050 174.973 174.900 0.039 0.000 1.134 30 G CA 0.273 45.395 45.100 0.037 0.000 0.825 30 G HN 0.555 nan 8.290 nan 0.000 0.534 31 G N -0.833 107.983 108.800 0.027 0.000 2.335 31 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 31 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 31 G C -2.332 172.581 174.900 0.021 0.000 1.261 31 G CA -0.521 44.599 45.100 0.033 0.000 0.871 31 G HN 0.716 nan 8.290 nan 0.000 0.491 32 L N -0.500 120.740 121.223 0.029 0.000 2.466 32 L HA 0.880 5.220 4.340 0.000 0.000 0.258 32 L C -1.400 175.485 176.870 0.025 0.000 0.973 32 L CA -0.724 54.126 54.840 0.017 0.000 0.826 32 L CB 2.061 44.132 42.059 0.019 0.000 1.372 32 L HN 0.598 nan 8.230 nan 0.000 0.409 33 I N 2.942 123.514 120.570 0.003 0.000 2.478 33 I HA 0.436 4.606 4.170 0.000 0.000 0.287 33 I C -0.845 175.260 176.117 -0.021 0.000 1.042 33 I CA -0.473 60.828 61.300 0.003 0.000 1.067 33 I CB 1.988 39.978 38.000 -0.017 0.000 1.233 33 I HN 0.587 nan 8.210 nan 0.000 0.431 34 E N 4.196 124.397 120.200 0.001 0.000 2.195 34 E HA 0.623 4.973 4.350 0.000 0.000 0.271 34 E C -0.826 175.784 176.600 0.017 0.000 0.923 34 E CA -0.758 55.613 56.400 -0.048 0.000 0.790 34 E CB 2.486 32.130 29.700 -0.094 0.000 1.155 34 E HN 0.624 nan 8.360 nan 0.000 0.402 35 T N -1.159 113.400 114.554 0.009 0.000 2.916 35 T HA 0.366 4.716 4.350 0.000 0.000 0.298 35 T C -0.825 173.989 174.700 0.189 0.000 1.031 35 T CA -0.903 61.333 62.100 0.227 0.000 0.993 35 T CB 0.730 69.803 68.868 0.342 0.000 1.045 35 T HN 0.386 nan 8.240 nan 0.000 0.454 36 W N 2.530 123.817 121.300 -0.022 0.000 2.316 36 W HA 0.309 4.969 4.660 -0.000 0.000 0.321 36 W C 0.872 177.153 176.519 -0.396 0.000 1.203 36 W CA -0.679 56.573 57.345 -0.155 0.000 1.214 36 W CB 1.061 30.329 29.460 -0.321 0.000 1.169 36 W HN 0.724 nan 8.180 nan 0.000 0.561 37 N N 5.264 123.901 118.700 -0.106 0.000 2.429 37 N HA -0.053 4.687 4.740 0.000 0.000 0.271 37 N C -1.304 173.947 175.510 -0.433 0.000 1.272 37 N CA -0.421 52.396 53.050 -0.387 0.000 0.921 37 N CB 1.125 39.623 38.487 0.018 0.000 1.128 37 N HN 0.100 nan 8.380 nan 0.000 0.481 38 P HA 0.020 nan 4.420 nan 0.000 0.245 38 P C -0.274 176.935 177.300 -0.152 0.000 1.212 38 P CA 0.554 63.411 63.100 -0.406 0.000 0.774 38 P CB 0.362 31.780 31.700 -0.470 0.000 0.999 39 N N 0.100 118.736 118.700 -0.106 0.000 2.328 39 N HA 0.111 4.851 4.740 0.000 0.000 0.247 39 N C 0.053 175.594 175.510 0.051 0.000 1.165 39 N CA -0.096 52.951 53.050 -0.005 0.000 0.873 39 N CB -0.115 38.377 38.487 0.009 0.000 1.125 39 N HN 0.218 nan 8.380 nan 0.000 0.513 40 N N 0.701 119.462 118.700 0.100 0.000 2.524 40 N HA 0.079 4.819 4.740 0.000 0.000 0.283 40 N C 1.095 176.669 175.510 0.107 0.000 1.142 40 N CA -0.173 52.960 53.050 0.139 0.000 0.984 40 N CB 1.918 40.556 38.487 0.252 0.000 1.155 40 N HN 0.011 nan 8.380 nan 0.000 0.467 41 K N 2.163 122.601 120.400 0.063 0.000 2.097 41 K HA -0.086 4.234 4.320 0.000 0.000 0.206 41 K C -1.006 175.584 176.600 -0.016 0.000 1.049 41 K CA 1.395 57.697 56.287 0.026 0.000 0.933 41 K CB -0.508 32.003 32.500 0.017 0.000 0.717 41 K HN 0.392 nan 8.250 nan 0.000 0.442 42 P HA -0.145 nan 4.420 nan 0.000 0.215 42 P C 0.736 177.875 177.300 -0.268 0.000 1.153 42 P CA 1.289 64.261 63.100 -0.213 0.000 0.853 42 P CB 0.027 31.547 31.700 -0.299 0.000 0.788 43 F N -0.612 119.297 119.950 -0.069 0.000 2.367 43 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 43 F C 2.443 178.192 175.800 -0.084 0.000 1.094 43 F CA 1.068 59.016 58.000 -0.086 0.000 1.409 43 F CB -0.765 38.186 39.000 -0.083 0.000 1.064 43 F HN -0.115 nan 8.300 nan 0.000 0.528 44 Q N -0.873 118.982 119.800 0.091 0.000 2.124 44 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 44 Q C 2.592 178.589 176.000 -0.005 0.000 0.977 44 Q CA 1.614 57.436 55.803 0.033 0.000 0.850 44 Q CB -1.105 27.647 28.738 0.024 0.000 0.901 44 Q HN 0.544 nan 8.270 nan 0.000 0.429 45 c N 0.153 118.731 118.600 -0.038 0.000 2.475 45 c HA 0.180 4.750 4.570 0.000 0.000 0.279 45 c C 2.769 176.805 174.090 -0.090 0.000 1.322 45 c CA 0.851 57.137 56.329 -0.071 0.000 1.734 45 c CB -0.822 41.621 42.510 -0.112 0.000 2.005 45 c HN 0.510 nan 8.230 nan 0.000 0.495 46 A N -0.356 122.396 122.820 -0.113 0.000 1.968 46 A HA 0.345 4.665 4.320 0.000 0.000 0.217 46 A C 1.984 179.541 177.584 -0.046 0.000 1.169 46 A CA 1.699 53.669 52.037 -0.111 0.000 0.638 46 A CB -1.207 17.695 19.000 -0.163 0.000 0.812 46 A HN 1.764 nan 8.150 nan 0.000 0.446 47 G N -1.276 107.517 108.800 -0.011 0.000 2.212 47 G HA2 0.019 3.979 3.960 0.000 0.000 0.255 47 G HA3 0.019 3.979 3.960 0.000 0.000 0.255 47 G C 0.087 174.984 174.900 -0.005 0.000 1.062 47 G CA 0.670 45.765 45.100 -0.009 0.000 0.815 47 G HN 1.873 nan 8.290 nan 0.000 0.497 48 V N -4.070 115.871 119.914 0.045 0.000 3.049 48 V HA 0.988 5.108 4.120 0.000 0.000 0.309 48 V C 0.005 176.095 176.094 -0.005 0.000 1.148 48 V CA -0.812 61.498 62.300 0.017 0.000 0.990 48 V CB 1.861 33.700 31.823 0.025 0.000 1.039 48 V HN 1.869 nan 8.190 nan 0.000 0.430 49 A N 3.486 126.206 122.820 -0.167 0.000 2.303 49 A HA 0.853 5.173 4.320 0.000 0.000 0.320 49 A C -0.815 176.625 177.584 -0.241 0.000 1.192 49 A CA -0.626 51.218 52.037 -0.322 0.000 0.821 49 A CB 1.184 19.916 19.000 -0.447 0.000 1.188 49 A HN 1.205 nan 8.150 nan 0.000 0.492 50 L N 2.611 123.634 121.223 -0.332 0.000 2.317 50 L HA 0.745 5.085 4.340 0.000 0.000 0.281 50 L C -0.091 176.848 176.870 0.114 0.000 1.024 50 L CA -0.254 54.453 54.840 -0.222 0.000 0.810 50 L CB 1.824 43.607 42.059 -0.460 0.000 1.240 50 L HN 0.764 nan 8.230 nan 0.000 0.427 51 S N 5.292 121.076 115.700 0.141 0.000 2.548 51 S HA 0.492 4.962 4.470 0.000 0.000 0.276 51 S C -1.000 173.737 174.600 0.229 0.000 1.129 51 S CA -0.833 57.544 58.200 0.295 0.000 0.931 51 S CB 1.695 65.037 63.200 0.236 0.000 1.068 51 S HN 0.782 nan 8.310 nan 0.000 0.480 52 R N 3.996 124.688 120.500 0.319 0.000 2.287 52 R HA 0.526 4.866 4.340 0.000 0.000 0.316 52 R C -0.939 175.444 176.300 0.138 0.000 1.050 52 R CA -0.423 55.804 56.100 0.213 0.000 0.983 52 R CB -0.336 30.153 30.300 0.316 0.000 1.140 52 R HN 0.790 nan 8.270 nan 0.000 0.528 53 C N 1.632 120.999 119.300 0.110 0.000 2.443 53 C HA 0.585 5.045 4.460 0.000 0.000 0.369 53 C C 0.631 175.680 174.990 0.098 0.000 1.241 53 C CA -0.343 58.736 59.018 0.101 0.000 2.413 53 C CB 1.251 29.068 27.740 0.127 0.000 2.451 53 C HN 0.770 nan 8.230 nan 0.000 0.595 54 T N 2.280 116.888 114.554 0.091 0.000 3.109 54 T HA 0.522 4.872 4.350 0.000 0.000 0.311 54 T C -1.338 173.412 174.700 0.083 0.000 1.011 54 T CA -0.520 61.633 62.100 0.088 0.000 1.026 54 T CB 0.233 69.150 68.868 0.081 0.000 1.047 54 T HN 0.553 nan 8.240 nan 0.000 0.448 55 L N 5.018 126.297 121.223 0.092 0.000 2.287 55 L HA 0.529 4.869 4.340 0.000 0.000 0.287 55 L C 0.600 177.500 176.870 0.050 0.000 1.022 55 L CA -1.019 53.870 54.840 0.083 0.000 0.814 55 L CB 1.172 43.298 42.059 0.111 0.000 1.217 55 L HN 0.684 nan 8.230 nan 0.000 0.420 56 N N 1.723 120.445 118.700 0.037 0.000 2.332 56 N HA 0.268 5.008 4.740 0.000 0.000 0.282 56 N C 0.074 175.581 175.510 -0.006 0.000 1.288 56 N CA -0.714 52.348 53.050 0.019 0.000 0.949 56 N CB 0.410 38.911 38.487 0.024 0.000 1.108 56 N HN 0.475 nan 8.380 nan 0.000 0.542 57 R N 0.585 121.078 120.500 -0.011 0.000 2.623 57 R HA -0.053 4.287 4.340 0.000 0.000 0.271 57 R C -0.349 175.948 176.300 -0.004 0.000 1.043 57 R CA 0.367 56.448 56.100 -0.032 0.000 1.083 57 R CB -0.142 30.151 30.300 -0.011 0.000 0.974 57 R HN 0.684 nan 8.270 nan 0.000 0.436 58 N N 0.123 118.801 118.700 -0.038 0.000 2.778 58 N HA -0.262 4.478 4.740 0.000 0.000 0.249 58 N C -1.095 174.577 175.510 0.270 0.000 1.069 58 N CA 1.063 54.207 53.050 0.157 0.000 0.831 58 N CB -0.794 37.806 38.487 0.190 0.000 1.142 58 N HN 0.715 nan 8.380 nan 0.000 0.573 59 A N 0.226 123.099 122.820 0.088 0.000 2.388 59 A HA 0.584 4.904 4.320 0.000 0.000 0.257 59 A C 0.085 177.852 177.584 0.304 0.000 1.095 59 A CA -0.029 52.102 52.037 0.158 0.000 0.791 59 A CB 0.598 19.651 19.000 0.089 0.000 1.029 59 A HN 0.261 nan 8.150 nan 0.000 0.489 60 L N 2.088 123.497 121.223 0.311 0.000 2.386 60 L HA 0.518 4.858 4.340 0.000 0.000 0.271 60 L C -0.083 176.933 176.870 0.243 0.000 0.993 60 L CA -0.613 54.451 54.840 0.373 0.000 0.819 60 L CB 1.738 43.966 42.059 0.282 0.000 1.294 60 L HN 0.885 nan 8.230 nan 0.000 0.414 61 R N 4.361 125.028 120.500 0.279 0.000 2.255 61 R HA 0.405 4.745 4.340 0.000 0.000 0.326 61 R C -0.535 175.864 176.300 0.165 0.000 0.986 61 R CA -0.654 55.553 56.100 0.178 0.000 0.847 61 R CB 0.972 31.371 30.300 0.165 0.000 1.111 61 R HN 0.630 nan 8.270 nan 0.000 0.452 62 R N 4.470 125.035 120.500 0.109 0.000 2.543 62 R HA 0.141 4.481 4.340 0.000 0.000 0.277 62 R C -2.186 174.185 176.300 0.118 0.000 1.074 62 R CA -1.584 54.578 56.100 0.105 0.000 1.076 62 R CB 0.173 30.503 30.300 0.051 0.000 0.993 62 R HN 0.394 nan 8.270 nan 0.000 0.459 63 P HA -0.045 nan 4.420 nan 0.000 0.264 63 P C -0.715 176.582 177.300 -0.005 0.000 1.193 63 P CA 0.418 63.547 63.100 0.050 0.000 0.763 63 P CB 0.852 32.644 31.700 0.154 0.000 0.810 64 S N 2.205 117.763 115.700 -0.238 0.000 2.638 64 S HA 0.857 5.327 4.470 0.000 0.000 0.274 64 S C -1.376 173.164 174.600 -0.101 0.000 1.157 64 S CA -0.749 57.287 58.200 -0.273 0.000 0.826 64 S CB 1.445 64.247 63.200 -0.663 0.000 1.139 64 S HN 0.492 nan 8.310 nan 0.000 0.474 65 Y N -1.785 118.483 120.300 -0.053 0.000 2.655 65 Y HA 0.888 5.438 4.550 0.000 0.000 0.336 65 Y C -0.685 175.268 175.900 0.088 0.000 1.154 65 Y CA -0.715 57.418 58.100 0.055 0.000 1.055 65 Y CB 1.029 39.487 38.460 -0.002 0.000 1.295 65 Y HN 1.052 nan 8.280 nan 0.000 0.465 66 T N -1.426 113.294 114.554 0.276 0.000 2.864 66 T HA 0.337 4.687 4.350 0.000 0.000 0.299 66 T C -1.070 173.707 174.700 0.128 0.000 1.166 66 T CA -1.173 61.043 62.100 0.194 0.000 1.007 66 T CB 1.456 70.441 68.868 0.195 0.000 1.219 66 T HN 0.857 nan 8.240 nan 0.000 0.506 67 N N 0.636 119.394 118.700 0.096 0.000 3.303 67 N HA 0.447 5.187 4.740 0.000 0.000 0.304 67 N C 0.306 175.842 175.510 0.044 0.000 1.302 67 N CA -0.415 52.665 53.050 0.050 0.000 1.213 67 N CB 0.067 38.599 38.487 0.074 0.000 1.481 67 N HN 1.195 nan 8.380 nan 0.000 0.546 68 G N 0.676 109.505 108.800 0.048 0.000 2.340 68 G HA2 0.195 4.155 3.960 0.000 0.000 0.300 68 G HA3 0.195 4.155 3.960 0.000 0.000 0.300 68 G C -3.550 171.372 174.900 0.037 0.000 1.488 68 G CA -0.949 44.169 45.100 0.030 0.000 0.878 68 G HN 0.060 nan 8.290 nan 0.000 0.618 69 P HA 0.365 nan 4.420 nan 0.000 0.275 69 P C -0.476 176.816 177.300 -0.014 0.000 1.227 69 P CA -0.024 63.087 63.100 0.017 0.000 0.781 69 P CB 1.242 32.950 31.700 0.013 0.000 0.906 70 Q N 1.108 120.888 119.800 -0.033 0.000 2.433 70 Q HA 0.479 4.819 4.340 0.000 0.000 0.279 70 Q C -1.258 174.671 176.000 -0.120 0.000 1.105 70 Q CA -0.729 55.026 55.803 -0.080 0.000 0.815 70 Q CB 1.909 30.607 28.738 -0.068 0.000 1.403 70 Q HN 0.367 nan 8.270 nan 0.000 0.435 71 E N 2.838 122.950 120.200 -0.146 0.000 2.361 71 E HA 0.303 4.653 4.350 0.000 0.000 0.270 71 E C -1.486 175.052 176.600 -0.103 0.000 0.911 71 E CA -0.265 56.077 56.400 -0.097 0.000 0.818 71 E CB 0.986 30.681 29.700 -0.007 0.000 1.332 71 E HN 0.555 nan 8.360 nan 0.000 0.402 72 I N 4.076 124.547 120.570 -0.164 0.000 2.365 72 I HA 0.250 4.420 4.170 0.000 0.000 0.291 72 I C -0.645 175.474 176.117 0.003 0.000 1.004 72 I CA -0.748 60.449 61.300 -0.171 0.000 1.311 72 I CB 0.646 38.383 38.000 -0.439 0.000 1.401 72 I HN 0.480 nan 8.210 nan 0.000 0.491 73 Y N 7.167 127.465 120.300 -0.003 0.000 2.350 73 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 73 Y C -0.667 175.223 175.900 -0.018 0.000 0.961 73 Y CA -1.011 57.107 58.100 0.030 0.000 1.100 73 Y CB 1.193 39.749 38.460 0.160 0.000 1.179 73 Y HN 0.422 nan 8.280 nan 0.000 0.454 74 I N 6.880 127.044 120.570 -0.677 0.000 2.329 74 I HA 0.083 4.253 4.170 0.000 0.000 0.295 74 I C 1.342 177.041 176.117 -0.697 0.000 1.109 74 I CA 0.472 61.461 61.300 -0.519 0.000 1.297 74 I CB 1.050 38.877 38.000 -0.288 0.000 1.433 74 I HN 0.807 nan 8.210 nan 0.000 0.509 75 Q N 6.073 125.689 119.800 -0.308 0.000 1.993 75 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 75 Q C 0.383 176.349 176.000 -0.057 0.000 0.984 75 Q CA 1.534 57.304 55.803 -0.055 0.000 0.837 75 Q CB 0.307 29.157 28.738 0.186 0.000 0.902 75 Q HN 0.790 nan 8.270 nan 0.000 0.423 76 Q N -2.313 117.480 119.800 -0.013 0.000 2.501 76 Q HA 0.594 4.934 4.340 0.000 0.000 0.288 76 Q C -0.662 175.353 176.000 0.025 0.000 1.051 76 Q CA -0.623 55.180 55.803 -0.001 0.000 0.788 76 Q CB 2.115 30.871 28.738 0.030 0.000 1.469 76 Q HN 0.310 nan 8.270 nan 0.000 0.416 77 G N 0.804 109.602 108.800 -0.005 0.000 2.592 77 G HA2 -0.030 3.930 3.960 0.000 0.000 0.684 77 G HA3 -0.030 3.930 3.960 0.000 0.000 0.684 77 G C -1.555 173.274 174.900 -0.119 0.000 1.291 77 G CA -0.473 44.609 45.100 -0.029 0.000 0.891 77 G HN 0.673 nan 8.290 nan 0.000 0.544 78 K N -0.675 119.559 120.400 -0.276 0.000 2.480 78 K HA 0.869 5.189 4.320 0.000 0.000 0.258 78 K C 0.341 176.431 176.600 -0.851 0.000 0.990 78 K CA -0.243 55.712 56.287 -0.552 0.000 0.857 78 K CB 2.269 34.576 32.500 -0.321 0.000 1.384 78 K HN 1.950 nan 8.250 nan 0.000 0.446 79 G N 0.412 108.501 108.800 -1.186 0.000 2.336 79 G HA2 0.374 4.334 3.960 0.000 0.000 0.286 79 G HA3 0.374 4.334 3.960 0.000 0.000 0.286 79 G C -1.858 172.789 174.900 -0.422 0.000 1.269 79 G CA -0.760 43.878 45.100 -0.769 0.000 0.873 79 G HN 0.675 nan 8.290 nan 0.000 0.494 80 I N -2.085 118.581 120.570 0.160 0.000 2.828 80 I HA 0.942 5.112 4.170 0.000 0.000 0.302 80 I C -1.016 175.342 176.117 0.402 0.000 1.101 80 I CA -1.375 60.127 61.300 0.337 0.000 1.031 80 I CB 2.411 40.537 38.000 0.210 0.000 1.231 80 I HN 0.844 nan 8.210 nan 0.000 0.427 81 F N 1.999 121.968 119.950 0.032 0.000 2.588 81 F HA 0.968 5.496 4.527 0.000 0.000 0.310 81 F C -0.618 174.910 175.800 -0.453 0.000 1.082 81 F CA -0.844 56.982 58.000 -0.289 0.000 0.929 81 F CB 1.778 40.720 39.000 -0.097 0.000 1.254 81 F HN 0.699 nan 8.300 nan 0.000 0.455 82 G N 4.057 112.177 108.800 -1.134 0.000 2.643 82 G HA2 0.591 4.551 3.960 0.000 0.000 0.305 82 G HA3 0.591 4.551 3.960 0.000 0.000 0.305 82 G C -1.645 173.129 174.900 -0.210 0.000 1.387 82 G CA -1.091 43.575 45.100 -0.723 0.000 0.982 82 G HN 0.691 nan 8.290 nan 0.000 0.501 83 M N 2.996 122.614 119.600 0.030 0.000 2.181 83 M HA 0.345 4.825 4.480 0.000 0.000 0.323 83 M C -0.469 175.978 176.300 0.246 0.000 1.004 83 M CA -0.493 54.950 55.300 0.238 0.000 0.941 83 M CB 2.221 34.986 32.600 0.275 0.000 1.579 83 M HN 0.337 nan 8.290 nan 0.000 0.427 84 I N 3.616 124.344 120.570 0.263 0.000 2.268 84 I HA 0.091 4.261 4.170 0.000 0.000 0.298 84 I C -0.498 175.722 176.117 0.171 0.000 1.185 84 I CA -0.264 61.165 61.300 0.215 0.000 1.548 84 I CB -0.771 37.347 38.000 0.197 0.000 1.492 84 I HN 0.514 nan 8.210 nan 0.000 0.711 85 Y N 7.657 128.013 120.300 0.092 0.000 2.393 85 Y HA 0.181 4.731 4.550 -0.000 0.000 0.338 85 Y C -1.438 174.492 175.900 0.050 0.000 1.029 85 Y CA -1.505 56.631 58.100 0.060 0.000 1.239 85 Y CB 0.785 39.270 38.460 0.042 0.000 1.170 85 Y HN 0.345 nan 8.280 nan 0.000 0.515 86 P HA -0.283 nan 4.420 nan 0.000 0.211 86 P C 0.918 178.261 177.300 0.071 0.000 1.038 86 P CA 2.934 65.952 63.100 -0.136 0.000 0.988 86 P CB -0.011 31.501 31.700 -0.313 0.000 0.758 87 G N -2.451 106.466 108.800 0.195 0.000 3.210 87 G HA2 0.037 3.997 3.960 0.000 0.000 0.220 87 G HA3 0.037 3.997 3.960 0.000 0.000 0.220 87 G C 0.078 175.095 174.900 0.194 0.000 1.200 87 G CA -0.138 45.072 45.100 0.185 0.000 0.834 87 G HN 0.320 nan 8.290 nan 0.000 0.524 88 c N 0.514 119.256 118.600 0.237 0.000 2.466 88 c HA 0.451 5.021 4.570 0.000 0.000 0.379 88 c C -1.715 172.442 174.090 0.111 0.000 1.251 88 c CA -1.272 55.152 56.329 0.158 0.000 2.263 88 c CB 1.536 44.151 42.510 0.175 0.000 2.511 88 c HN 0.286 nan 8.230 nan 0.000 0.573 89 P HA 0.269 nan 4.420 nan 0.000 0.277 89 P C -0.864 176.476 177.300 0.066 0.000 1.240 89 P CA -0.127 63.010 63.100 0.061 0.000 0.798 89 P CB 0.524 32.250 31.700 0.042 0.000 0.979 90 S N 1.035 116.769 115.700 0.057 0.000 2.475 90 S HA 0.453 4.923 4.470 0.000 0.000 0.281 90 S C -0.109 174.505 174.600 0.023 0.000 1.198 90 S CA -0.136 58.101 58.200 0.061 0.000 1.063 90 S CB -0.216 63.018 63.200 0.058 0.000 0.972 90 S HN 0.844 nan 8.310 nan 0.000 0.486 111 H N -1.007 118.075 119.070 0.020 0.000 2.938 111 H HA 0.301 4.857 4.556 0.000 0.000 0.273 111 H C -1.345 174.012 175.328 0.048 0.000 1.380 111 H CA -0.731 55.340 56.048 0.039 0.000 1.314 111 H CB -0.006 29.781 29.762 0.040 0.000 1.880 111 H HN -0.116 nan 8.280 nan 0.000 0.489 112 Q N 1.177 121.144 119.800 0.278 0.000 2.454 112 Q HA 0.165 4.505 4.340 0.000 0.000 0.247 112 Q C 0.091 176.190 176.000 0.165 0.000 1.028 112 Q CA -0.674 55.243 55.803 0.191 0.000 0.910 112 Q CB 0.779 29.611 28.738 0.157 0.000 1.276 112 Q HN 0.412 nan 8.270 nan 0.000 0.489 113 K N 2.034 122.461 120.400 0.045 0.000 2.504 113 K HA -0.055 4.265 4.320 0.000 0.000 0.278 113 K C -0.560 175.807 176.600 -0.389 0.000 1.025 113 K CA 0.691 56.889 56.287 -0.148 0.000 1.093 113 K CB 0.061 32.435 32.500 -0.211 0.000 0.873 113 K HN 0.459 nan 8.250 nan 0.000 0.483 114 I N 4.683 125.004 120.570 -0.415 0.000 2.498 114 I HA 0.230 4.400 4.170 0.000 0.000 0.301 114 I C -0.538 175.152 176.117 -0.711 0.000 0.984 114 I CA -0.952 60.064 61.300 -0.473 0.000 1.204 114 I CB 0.945 38.853 38.000 -0.153 0.000 1.362 114 I HN 0.444 nan 8.210 nan 0.000 0.471 115 Y N 2.640 122.752 120.300 -0.314 0.000 2.485 115 Y HA 0.391 4.941 4.550 0.000 0.000 0.345 115 Y C -0.438 175.464 175.900 0.004 0.000 0.998 115 Y CA -0.973 57.028 58.100 -0.165 0.000 1.059 115 Y CB 1.302 39.648 38.460 -0.189 0.000 1.234 115 Y HN 0.468 nan 8.280 nan 0.000 0.461 116 N N 2.167 121.028 118.700 0.269 0.000 2.430 116 N HA 0.541 5.281 4.740 0.000 0.000 0.292 116 N C -1.378 174.328 175.510 0.326 0.000 1.051 116 N CA -0.764 52.427 53.050 0.236 0.000 0.917 116 N CB 1.391 39.930 38.487 0.088 0.000 1.164 116 N HN 0.493 nan 8.380 nan 0.000 0.484 117 F N -0.917 119.122 119.950 0.148 0.000 2.523 117 F HA 0.779 5.306 4.527 0.000 0.000 0.329 117 F C -0.294 175.494 175.800 -0.020 0.000 1.061 117 F CA -1.083 56.946 58.000 0.048 0.000 0.967 117 F CB 1.306 40.307 39.000 0.002 0.000 1.218 117 F HN 0.223 nan 8.300 nan 0.000 0.480 118 R N 0.474 121.038 120.500 0.107 0.000 2.888 118 R HA 0.334 4.674 4.340 0.000 0.000 0.264 118 R C -1.138 175.170 176.300 0.015 0.000 1.045 118 R CA -1.178 54.899 56.100 -0.038 0.000 0.962 118 R CB 1.686 31.942 30.300 -0.072 0.000 1.210 118 R HN 0.827 nan 8.270 nan 0.000 0.479 119 E N 0.182 120.345 120.200 -0.062 0.000 2.398 119 E HA 0.292 4.642 4.350 0.000 0.000 0.263 119 E C 0.259 176.737 176.600 -0.205 0.000 1.046 119 E CA 0.167 56.490 56.400 -0.129 0.000 0.908 119 E CB 0.573 30.204 29.700 -0.114 0.000 0.963 119 E HN 0.743 nan 8.360 nan 0.000 0.431 120 G N 2.282 110.868 108.800 -0.357 0.000 2.195 120 G HA2 -0.215 3.745 3.960 0.000 0.000 0.246 120 G HA3 -0.215 3.745 3.960 0.000 0.000 0.246 120 G C -0.302 174.491 174.900 -0.178 0.000 0.984 120 G CA 0.141 45.068 45.100 -0.288 0.000 0.633 120 G HN 0.637 nan 8.290 nan 0.000 0.525 121 D N -0.119 120.147 120.400 -0.223 0.000 2.313 121 D HA 0.582 5.222 4.640 0.000 0.000 0.247 121 D C 0.089 176.324 176.300 -0.108 0.000 1.094 121 D CA -0.049 53.865 54.000 -0.142 0.000 0.925 121 D CB 1.689 42.425 40.800 -0.106 0.000 1.188 121 D HN 0.276 nan 8.370 nan 0.000 0.430 122 L N 2.757 123.964 121.223 -0.027 0.000 2.343 122 L HA 0.465 4.805 4.340 0.000 0.000 0.278 122 L C -1.155 175.704 176.870 -0.019 0.000 0.996 122 L CA -0.353 54.539 54.840 0.086 0.000 0.831 122 L CB 0.984 43.185 42.059 0.237 0.000 1.232 122 L HN 0.299 nan 8.230 nan 0.000 0.413 123 I N 4.823 125.302 120.570 -0.151 0.000 2.359 123 I HA 0.596 4.766 4.170 0.000 0.000 0.294 123 I C 0.144 176.165 176.117 -0.159 0.000 0.987 123 I CA -0.642 60.484 61.300 -0.289 0.000 1.225 123 I CB 1.833 39.366 38.000 -0.778 0.000 1.366 123 I HN 0.750 nan 8.210 nan 0.000 0.466 124 A N 6.810 129.608 122.820 -0.036 0.000 2.260 124 A HA 0.671 4.991 4.320 0.000 0.000 0.314 124 A C -0.558 176.941 177.584 -0.143 0.000 1.257 124 A CA -0.414 51.566 52.037 -0.095 0.000 0.871 124 A CB 0.713 19.620 19.000 -0.155 0.000 1.166 124 A HN 0.474 nan 8.150 nan 0.000 0.522 125 V N 5.760 125.579 119.914 -0.159 0.000 2.326 125 V HA 0.272 4.392 4.120 0.000 0.000 0.281 125 V C -2.299 173.784 176.094 -0.017 0.000 1.015 125 V CA -1.589 60.643 62.300 -0.113 0.000 0.823 125 V CB 1.281 32.944 31.823 -0.268 0.000 1.009 125 V HN 0.763 nan 8.190 nan 0.000 0.436 126 P HA 0.009 nan 4.420 nan 0.000 0.269 126 P C 0.241 177.622 177.300 0.136 0.000 1.205 126 P CA 0.337 63.519 63.100 0.136 0.000 0.780 126 P CB 0.286 32.110 31.700 0.208 0.000 0.858 127 T N 2.091 116.730 114.554 0.141 0.000 2.853 127 T HA 0.328 4.678 4.350 0.000 0.000 0.298 127 T C 1.420 176.161 174.700 0.067 0.000 0.978 127 T CA 1.271 63.429 62.100 0.096 0.000 1.152 127 T CB -0.307 68.605 68.868 0.075 0.000 0.914 127 T HN 0.796 nan 8.240 nan 0.000 0.539 128 G N 2.767 111.604 108.800 0.062 0.000 2.284 128 G HA2 -0.276 3.684 3.960 0.000 0.000 0.247 128 G HA3 -0.276 3.684 3.960 0.000 0.000 0.247 128 G C 0.346 175.215 174.900 -0.051 0.000 1.012 128 G CA -0.022 45.063 45.100 -0.025 0.000 0.618 128 G HN 0.771 nan 8.290 nan 0.000 0.521 129 V N 1.944 121.887 119.914 0.047 0.000 2.655 129 V HA 0.482 4.602 4.120 0.000 0.000 0.300 129 V C 1.080 177.324 176.094 0.251 0.000 1.044 129 V CA 0.382 62.730 62.300 0.081 0.000 1.095 129 V CB 1.173 33.095 31.823 0.164 0.000 0.952 129 V HN 1.192 nan 8.190 nan 0.000 0.485 130 A N 6.881 129.826 122.820 0.209 0.000 2.310 130 A HA 0.807 5.127 4.320 0.000 0.000 0.299 130 A C -0.486 177.316 177.584 0.365 0.000 1.147 130 A CA -0.566 51.644 52.037 0.288 0.000 0.818 130 A CB 0.733 19.864 19.000 0.219 0.000 1.096 130 A HN 1.039 nan 8.150 nan 0.000 0.495 131 W N 1.841 123.272 121.300 0.218 0.000 3.217 131 W HA 0.672 5.332 4.660 -0.000 0.000 0.323 131 W C -1.550 175.118 176.519 0.249 0.000 1.216 131 W CA -1.434 56.027 57.345 0.193 0.000 1.194 131 W CB 0.421 29.980 29.460 0.165 0.000 1.397 131 W HN 0.890 nan 8.180 nan 0.000 0.537 132 W N 2.977 124.407 121.300 0.218 0.000 2.761 132 W HA 0.799 5.459 4.660 -0.000 0.000 0.340 132 W C -1.835 174.900 176.519 0.360 0.000 1.072 132 W CA -1.935 55.471 57.345 0.103 0.000 1.215 132 W CB 1.503 31.007 29.460 0.074 0.000 1.420 132 W HN 0.437 nan 8.180 nan 0.000 0.519 133 M N 4.085 123.961 119.600 0.459 0.000 2.259 133 M HA 0.387 4.867 4.480 0.000 0.000 0.304 133 M C -2.337 174.295 176.300 0.553 0.000 1.019 133 M CA -0.695 54.871 55.300 0.445 0.000 0.922 133 M CB 2.446 35.314 32.600 0.448 0.000 1.600 133 M HN 0.522 nan 8.290 nan 0.000 0.433 134 Y N 4.210 124.773 120.300 0.437 0.000 2.409 134 Y HA 0.591 5.141 4.550 0.000 0.000 0.343 134 Y C -1.391 174.691 175.900 0.303 0.000 0.973 134 Y CA -0.763 57.571 58.100 0.391 0.000 1.064 134 Y CB 1.411 40.162 38.460 0.485 0.000 1.207 134 Y HN 0.766 nan 8.280 nan 0.000 0.452 135 N N 3.969 122.254 118.700 -0.690 0.000 2.354 135 N HA 0.216 4.956 4.740 0.000 0.000 0.287 135 N C -0.751 174.250 175.510 -0.849 0.000 1.016 135 N CA -0.316 52.400 53.050 -0.557 0.000 0.871 135 N CB 1.309 39.682 38.487 -0.191 0.000 1.299 135 N HN 0.783 nan 8.380 nan 0.000 0.482 136 N N 1.525 119.916 118.700 -0.514 0.000 2.407 136 N HA 0.075 4.815 4.740 0.000 0.000 0.182 136 N C -0.662 174.785 175.510 -0.105 0.000 1.079 136 N CA 0.351 53.261 53.050 -0.233 0.000 0.882 136 N CB 0.329 38.834 38.487 0.029 0.000 1.106 136 N HN 0.553 nan 8.380 nan 0.000 0.461 137 E N 0.591 120.725 120.200 -0.111 0.000 2.409 137 E HA -0.006 4.344 4.350 0.000 0.000 0.257 137 E C 0.180 176.749 176.600 -0.052 0.000 1.150 137 E CA 0.123 56.483 56.400 -0.067 0.000 0.942 137 E CB 0.337 29.993 29.700 -0.074 0.000 0.979 137 E HN 0.227 nan 8.360 nan 0.000 0.447 138 D N 0.075 120.458 120.400 -0.029 0.000 2.182 138 D HA -0.093 4.547 4.640 0.000 0.000 0.201 138 D C -0.110 176.182 176.300 -0.015 0.000 0.986 138 D CA 1.198 55.189 54.000 -0.016 0.000 0.847 138 D CB -0.062 40.734 40.800 -0.007 0.000 0.942 138 D HN 0.313 nan 8.370 nan 0.000 0.467 139 T N 3.363 117.904 114.554 -0.021 0.000 2.793 139 T HA 0.099 4.449 4.350 0.000 0.000 0.289 139 T C -2.275 172.418 174.700 -0.012 0.000 0.956 139 T CA -0.942 61.150 62.100 -0.014 0.000 1.177 139 T CB 0.726 69.580 68.868 -0.023 0.000 0.897 139 T HN 0.074 nan 8.240 nan 0.000 0.533 140 P HA 0.203 nan 4.420 nan 0.000 0.276 140 P C -0.467 176.858 177.300 0.042 0.000 1.230 140 P CA -0.390 62.724 63.100 0.024 0.000 0.776 140 P CB 0.726 32.447 31.700 0.035 0.000 0.888 141 V N 4.380 124.333 119.914 0.065 0.000 2.498 141 V HA 0.173 4.293 4.120 0.000 0.000 0.279 141 V C 0.518 176.673 176.094 0.102 0.000 1.048 141 V CA -0.311 62.055 62.300 0.111 0.000 0.967 141 V CB 1.575 33.530 31.823 0.219 0.000 0.988 141 V HN 0.290 nan 8.190 nan 0.000 0.473 142 V N 4.267 124.236 119.914 0.093 0.000 2.407 142 V HA 0.789 4.909 4.120 0.000 0.000 0.291 142 V C 0.122 176.254 176.094 0.063 0.000 1.018 142 V CA -0.493 61.864 62.300 0.095 0.000 0.842 142 V CB 1.497 33.394 31.823 0.125 0.000 0.996 142 V HN 0.969 nan 8.190 nan 0.000 0.426 143 A N 4.370 127.217 122.820 0.046 0.000 2.335 143 A HA 0.800 5.120 4.320 0.000 0.000 0.304 143 A C -0.862 176.738 177.584 0.027 0.000 1.118 143 A CA -0.623 51.406 52.037 -0.012 0.000 0.757 143 A CB 1.810 20.748 19.000 -0.103 0.000 1.188 143 A HN 0.986 nan 8.150 nan 0.000 0.460 144 V N 3.730 123.679 119.914 0.059 0.000 2.398 144 V HA 0.806 4.926 4.120 0.000 0.000 0.286 144 V C -0.022 176.089 176.094 0.028 0.000 1.026 144 V CA 0.474 62.773 62.300 -0.001 0.000 0.868 144 V CB 1.325 33.026 31.823 -0.204 0.000 0.982 144 V HN 1.447 nan 8.190 nan 0.000 0.443 145 S N 7.119 122.751 115.700 -0.113 0.000 2.661 145 S HA 0.830 5.300 4.470 0.000 0.000 0.285 145 S C -0.680 173.682 174.600 -0.397 0.000 1.138 145 S CA -0.764 57.286 58.200 -0.249 0.000 0.855 145 S CB 1.896 65.003 63.200 -0.155 0.000 1.136 145 S HN 1.348 nan 8.310 nan 0.000 0.484 146 I N -1.537 118.732 120.570 -0.501 0.000 2.785 146 I HA 0.739 4.909 4.170 0.000 0.000 0.302 146 I C -1.489 174.499 176.117 -0.216 0.000 1.069 146 I CA -1.513 59.545 61.300 -0.404 0.000 1.045 146 I CB 1.774 39.439 38.000 -0.558 0.000 1.236 146 I HN 0.658 nan 8.210 nan 0.000 0.429 147 I N 3.039 123.521 120.570 -0.147 0.000 2.418 147 I HA 0.263 4.433 4.170 0.000 0.000 0.287 147 I C -1.072 174.985 176.117 -0.101 0.000 1.008 147 I CA -0.324 60.920 61.300 -0.093 0.000 1.104 147 I CB 1.795 39.752 38.000 -0.071 0.000 1.264 147 I HN 0.594 nan 8.210 nan 0.000 0.438 148 D N 4.459 124.817 120.400 -0.071 0.000 2.468 148 D HA 0.064 4.704 4.640 0.000 0.000 0.218 148 D C 1.401 177.673 176.300 -0.048 0.000 1.155 148 D CA -0.227 53.740 54.000 -0.056 0.000 0.924 148 D CB 0.889 41.664 40.800 -0.041 0.000 1.029 148 D HN 0.674 nan 8.370 nan 0.000 0.515 149 T N 0.662 115.178 114.554 -0.064 0.000 2.915 149 T HA -0.144 4.206 4.350 0.000 0.000 0.269 149 T C 1.479 176.157 174.700 -0.037 0.000 1.071 149 T CA 0.790 62.855 62.100 -0.059 0.000 1.132 149 T CB -0.278 68.536 68.868 -0.090 0.000 0.878 149 T HN 0.257 nan 8.240 nan 0.000 0.479 150 N N 0.952 119.632 118.700 -0.032 0.000 2.449 150 N HA 0.189 4.929 4.740 0.000 0.000 0.191 150 N C 0.508 176.006 175.510 -0.019 0.000 1.161 150 N CA -0.169 52.867 53.050 -0.023 0.000 0.863 150 N CB 0.023 38.497 38.487 -0.022 0.000 0.980 150 N HN 0.343 nan 8.380 nan 0.000 0.458 151 S N -0.346 115.343 115.700 -0.019 0.000 2.598 151 S HA 0.028 4.498 4.470 0.000 0.000 0.256 151 S C 1.120 175.713 174.600 -0.013 0.000 1.350 151 S CA -0.384 57.807 58.200 -0.015 0.000 0.984 151 S CB 0.411 63.604 63.200 -0.011 0.000 0.930 151 S HN 0.137 nan 8.310 nan 0.000 0.577 152 L N 1.733 122.947 121.223 -0.015 0.000 2.375 152 L HA 0.256 4.596 4.340 0.000 0.000 0.215 152 L C 2.281 179.143 176.870 -0.014 0.000 1.108 152 L CA 1.238 56.069 54.840 -0.016 0.000 0.830 152 L CB -0.703 41.342 42.059 -0.023 0.000 0.959 152 L HN 0.662 nan 8.230 nan 0.000 0.457 153 E N -0.645 119.549 120.200 -0.010 0.000 2.274 153 E HA -0.108 4.242 4.350 0.000 0.000 0.194 153 E C 0.502 177.103 176.600 0.002 0.000 0.996 153 E CA 0.146 56.544 56.400 -0.003 0.000 0.840 153 E CB -0.194 29.511 29.700 0.008 0.000 0.772 153 E HN 0.306 nan 8.360 nan 0.000 0.491 154 N N 1.796 120.497 118.700 0.002 0.000 2.448 154 N HA -0.029 4.711 4.740 0.000 0.000 0.250 154 N C 0.230 175.744 175.510 0.007 0.000 1.136 154 N CA 0.213 53.267 53.050 0.007 0.000 0.953 154 N CB 0.507 38.995 38.487 0.002 0.000 1.251 154 N HN -0.064 nan 8.380 nan 0.000 0.502 155 Q N 2.334 122.140 119.800 0.011 0.000 2.320 155 Q HA 0.212 4.552 4.340 0.000 0.000 0.201 155 Q C 0.688 176.700 176.000 0.021 0.000 0.910 155 Q CA 0.151 55.961 55.803 0.012 0.000 0.946 155 Q CB 0.529 29.272 28.738 0.008 0.000 1.062 155 Q HN 0.631 nan 8.270 nan 0.000 0.503 156 L N -0.129 121.113 121.223 0.032 0.000 2.338 156 L HA 0.182 4.522 4.340 0.000 0.000 0.202 156 L C 0.227 177.114 176.870 0.028 0.000 1.208 156 L CA 0.278 55.145 54.840 0.043 0.000 2.369 156 L CB -0.062 42.042 42.059 0.076 0.000 2.113 156 L HN 0.232 nan 8.230 nan 0.000 1.047 157 D N -2.961 117.454 120.400 0.025 0.000 2.652 157 D HA 0.155 4.795 4.640 0.000 0.000 0.285 157 D C -0.388 175.909 176.300 -0.004 0.000 1.173 157 D CA -0.701 53.305 54.000 0.010 0.000 0.981 157 D CB 0.584 41.391 40.800 0.012 0.000 1.440 157 D HN 0.313 nan 8.370 nan 0.000 0.485 158 Q N -0.599 119.193 119.800 -0.013 0.000 2.576 158 Q HA 0.056 4.396 4.340 0.000 0.000 0.219 158 Q C 0.053 176.020 176.000 -0.055 0.000 0.976 158 Q CA 0.537 56.321 55.803 -0.032 0.000 0.977 158 Q CB -0.206 28.517 28.738 -0.024 0.000 0.988 158 Q HN 0.257 nan 8.270 nan 0.000 0.555 159 M N 2.076 121.647 119.600 -0.047 0.000 2.264 159 M HA 0.419 4.899 4.480 0.000 0.000 0.352 159 M C -2.502 173.720 176.300 -0.130 0.000 1.173 159 M CA -2.613 52.647 55.300 -0.067 0.000 1.075 159 M CB 1.169 33.759 32.600 -0.016 0.000 1.621 159 M HN -0.015 nan 8.290 nan 0.000 0.457 160 P HA 0.449 nan 4.420 nan 0.000 0.285 160 P C -1.561 175.588 177.300 -0.251 0.000 1.259 160 P CA -0.402 62.383 63.100 -0.525 0.000 0.794 160 P CB 0.477 31.401 31.700 -1.294 0.000 0.940 161 R N 0.959 121.465 120.500 0.011 0.000 2.522 161 R HA 0.593 4.933 4.340 0.000 0.000 0.273 161 R C -1.024 175.430 176.300 0.257 0.000 1.133 161 R CA -0.963 55.249 56.100 0.187 0.000 0.969 161 R CB 1.714 32.032 30.300 0.031 0.000 1.235 161 R HN 0.232 nan 8.270 nan 0.000 0.433 162 R N 2.559 123.171 120.500 0.186 0.000 2.407 162 R HA 0.448 4.788 4.340 0.000 0.000 0.303 162 R C -1.194 174.965 176.300 -0.235 0.000 0.981 162 R CA -0.548 55.552 56.100 0.000 0.000 0.905 162 R CB 0.857 31.036 30.300 -0.201 0.000 1.099 162 R HN 0.542 nan 8.270 nan 0.000 0.459 163 F N 4.499 124.096 119.950 -0.588 0.000 2.325 163 F HA 0.316 4.843 4.527 0.000 0.000 0.369 163 F C -0.710 174.696 175.800 -0.656 0.000 1.095 163 F CA -0.719 56.886 58.000 -0.660 0.000 1.082 163 F CB 0.536 38.840 39.000 -1.160 0.000 1.289 163 F HN 0.403 nan 8.300 nan 0.000 0.462 164 Y N 2.473 122.711 120.300 -0.103 0.000 2.309 164 Y HA 0.177 4.727 4.550 -0.000 0.000 0.327 164 Y C 1.104 177.014 175.900 0.018 0.000 1.172 164 Y CA -0.322 57.744 58.100 -0.057 0.000 1.280 164 Y CB 0.858 39.283 38.460 -0.058 0.000 1.234 164 Y HN 0.457 nan 8.280 nan 0.000 0.512 165 L N 2.290 123.649 121.223 0.226 0.000 2.341 165 L HA 0.233 4.573 4.340 0.000 0.000 0.214 165 L C 0.679 177.650 176.870 0.168 0.000 1.115 165 L CA 0.839 55.809 54.840 0.216 0.000 0.820 165 L CB -0.437 41.746 42.059 0.207 0.000 0.944 165 L HN 0.736 nan 8.230 nan 0.000 0.452 166 A N -2.541 120.363 122.820 0.140 0.000 2.609 166 A HA 0.702 5.022 4.320 0.000 0.000 0.291 166 A C -0.149 177.436 177.584 0.000 0.000 1.096 166 A CA -0.167 51.909 52.037 0.064 0.000 0.684 166 A CB 0.593 19.613 19.000 0.033 0.000 1.282 166 A HN 0.349 nan 8.150 nan 0.000 0.412 167 G N 0.550 109.334 108.800 -0.027 0.000 2.722 167 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 167 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 167 G C -0.962 173.889 174.900 -0.081 0.000 1.282 167 G CA -0.426 44.630 45.100 -0.072 0.000 0.817 167 G HN 1.020 nan 8.290 nan 0.000 0.605 168 N N 2.579 121.232 118.700 -0.079 0.000 2.437 168 N HA 0.458 5.198 4.740 0.000 0.000 0.243 168 N C 0.388 175.836 175.510 -0.104 0.000 1.041 168 N CA 0.084 53.090 53.050 -0.073 0.000 0.940 168 N CB 1.307 39.763 38.487 -0.053 0.000 1.133 168 N HN 0.946 nan 8.380 nan 0.000 0.506 169 Q N 0.466 120.192 119.800 -0.124 0.000 2.702 169 Q HA 0.212 4.552 4.340 0.000 0.000 0.289 169 Q C -1.581 174.345 176.000 -0.123 0.000 0.923 169 Q CA -0.793 54.921 55.803 -0.148 0.000 0.787 169 Q CB 1.188 29.785 28.738 -0.235 0.000 1.476 169 Q HN 0.510 nan 8.270 nan 0.000 0.402 170 E N 0.981 121.117 120.200 -0.107 0.000 2.134 170 E HA 0.250 4.600 4.350 0.000 0.000 0.278 170 E C -0.289 176.283 176.600 -0.046 0.000 0.959 170 E CA -0.758 55.600 56.400 -0.070 0.000 0.783 170 E CB 1.594 31.252 29.700 -0.071 0.000 1.095 170 E HN 0.551 nan 8.360 nan 0.000 0.399 171 Q N 3.329 123.147 119.800 0.029 0.000 2.320 171 Q HA -0.143 4.197 4.340 0.000 0.000 0.311 171 Q C -0.125 175.868 176.000 -0.011 0.000 1.083 171 Q CA 0.496 56.369 55.803 0.117 0.000 1.001 171 Q CB 0.569 29.347 28.738 0.067 0.000 1.074 171 Q HN 0.653 nan 8.270 nan 0.000 0.379 172 E N 3.458 123.602 120.200 -0.092 0.000 2.149 172 E HA -0.253 4.097 4.350 0.000 0.000 0.215 172 E C 1.017 177.467 176.600 -0.250 0.000 1.055 172 E CA 2.496 58.724 56.400 -0.286 0.000 0.870 172 E CB -0.354 28.982 29.700 -0.608 0.000 0.764 172 E HN 0.729 nan 8.360 nan 0.000 0.463 173 F N 0.094 120.101 119.950 0.094 0.000 2.661 173 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 173 F C 1.993 177.831 175.800 0.064 0.000 1.137 173 F CA 0.085 58.192 58.000 0.178 0.000 1.454 173 F CB -0.378 38.729 39.000 0.178 0.000 1.103 173 F HN 0.040 nan 8.300 nan 0.000 0.577 174 L N 1.089 122.374 121.223 0.104 0.000 2.089 174 L HA -0.287 4.053 4.340 0.000 0.000 0.213 174 L C 2.557 179.406 176.870 -0.034 0.000 1.079 174 L CA 1.959 56.812 54.840 0.021 0.000 0.758 174 L CB -0.710 41.331 42.059 -0.029 0.000 0.891 174 L HN 0.179 nan 8.230 nan 0.000 0.433 175 K N -0.221 120.083 120.400 -0.159 0.000 2.074 175 K HA -0.255 4.065 4.320 0.000 0.000 0.209 175 K C 2.048 178.506 176.600 -0.237 0.000 1.048 175 K CA 1.989 58.101 56.287 -0.292 0.000 0.926 175 K CB -0.410 31.769 32.500 -0.535 0.000 0.713 175 K HN 0.411 nan 8.250 nan 0.000 0.444 176 Y N 0.742 121.079 120.300 0.061 0.000 2.337 176 Y HA -0.004 4.546 4.550 -0.000 0.000 0.293 176 Y C 2.615 178.533 175.900 0.031 0.000 1.123 176 Y CA 0.914 59.044 58.100 0.051 0.000 1.201 176 Y CB -0.452 38.052 38.460 0.073 0.000 1.011 176 Y HN 0.235 nan 8.280 nan 0.000 0.545 177 Q N 0.898 120.795 119.800 0.162 0.000 2.119 177 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 177 Q C 0.893 176.922 176.000 0.048 0.000 0.972 177 Q CA 0.820 56.676 55.803 0.087 0.000 0.847 177 Q CB 0.161 28.934 28.738 0.060 0.000 0.903 177 Q HN 0.650 nan 8.270 nan 0.000 0.433 199 G N -1.308 107.465 108.800 -0.045 0.000 2.352 199 G HA2 0.601 4.561 3.960 0.000 0.000 0.302 199 G HA3 0.601 4.561 3.960 0.000 0.000 0.302 199 G C -0.125 174.769 174.900 -0.009 0.000 1.370 199 G CA 0.819 45.899 45.100 -0.033 0.000 0.918 199 G HN 1.951 nan 8.290 nan 0.000 0.610 200 S N -1.122 114.589 115.700 0.018 0.000 2.646 200 S HA 0.566 5.036 4.470 0.000 0.000 0.273 200 S C 1.966 176.602 174.600 0.061 0.000 1.168 200 S CA 0.016 58.258 58.200 0.069 0.000 1.013 200 S CB 0.736 63.997 63.200 0.101 0.000 1.098 200 S HN 1.653 nan 8.310 nan 0.000 0.544 201 I N -2.047 118.593 120.570 0.116 0.000 2.928 201 I HA 0.083 4.253 4.170 0.000 0.000 0.266 201 I C 1.506 177.715 176.117 0.153 0.000 1.234 201 I CA 0.925 62.297 61.300 0.121 0.000 1.483 201 I CB -0.377 37.772 38.000 0.248 0.000 1.097 201 I HN 0.358 nan 8.210 nan 0.000 0.455 202 L N 1.541 122.895 121.223 0.218 0.000 2.249 202 L HA 0.010 4.350 4.340 0.000 0.000 0.207 202 L C 2.707 179.724 176.870 0.244 0.000 1.090 202 L CA 1.654 56.692 54.840 0.330 0.000 0.802 202 L CB -0.397 41.827 42.059 0.275 0.000 0.947 202 L HN 0.416 nan 8.230 nan 0.000 0.453 203 S N -1.629 114.141 115.700 0.117 0.000 2.603 203 S HA 0.012 4.482 4.470 0.000 0.000 0.229 203 S C 1.859 176.475 174.600 0.026 0.000 0.972 203 S CA 0.556 58.797 58.200 0.069 0.000 0.935 203 S CB -0.521 62.697 63.200 0.029 0.000 0.769 203 S HN 0.362 nan 8.310 nan 0.000 0.536 204 G N 0.282 109.061 108.800 -0.035 0.000 2.492 204 G HA2 0.250 4.210 3.960 0.000 0.000 0.214 204 G HA3 0.250 4.210 3.960 0.000 0.000 0.214 204 G C 0.221 175.039 174.900 -0.137 0.000 1.147 204 G CA -0.367 44.651 45.100 -0.136 0.000 0.809 204 G HN 0.428 nan 8.290 nan 0.000 0.533 205 F N 1.199 121.173 119.950 0.041 0.000 2.485 205 F HA 0.337 4.864 4.527 0.000 0.000 0.327 205 F C 1.296 177.109 175.800 0.022 0.000 1.203 205 F CA -0.131 57.887 58.000 0.031 0.000 1.295 205 F CB 0.471 39.546 39.000 0.124 0.000 1.191 205 F HN -0.251 nan 8.300 nan 0.000 0.588 206 T N 3.201 117.907 114.554 0.253 0.000 2.913 206 T HA 0.134 4.484 4.350 0.000 0.000 0.297 206 T C 1.499 176.323 174.700 0.207 0.000 1.029 206 T CA -0.668 61.518 62.100 0.143 0.000 1.104 206 T CB 0.600 69.479 68.868 0.019 0.000 0.964 206 T HN 0.315 nan 8.240 nan 0.000 0.532 207 L N 2.712 124.025 121.223 0.150 0.000 2.013 207 L HA -0.110 4.230 4.340 0.000 0.000 0.212 207 L C 2.646 179.620 176.870 0.172 0.000 1.073 207 L CA 1.918 56.843 54.840 0.143 0.000 0.753 207 L CB -1.176 40.940 42.059 0.095 0.000 0.890 207 L HN 0.756 nan 8.230 nan 0.000 0.432 208 E N -1.298 119.015 120.200 0.189 0.000 2.338 208 E HA -0.203 4.147 4.350 0.000 0.000 0.197 208 E C 2.193 178.962 176.600 0.282 0.000 1.007 208 E CA 0.879 57.402 56.400 0.205 0.000 0.849 208 E CB -0.584 29.231 29.700 0.190 0.000 0.774 208 E HN 0.313 nan 8.360 nan 0.000 0.506 209 F N 1.001 120.998 119.950 0.078 0.000 2.187 209 F HA -0.009 4.518 4.527 0.000 0.000 0.295 209 F C 2.094 177.884 175.800 -0.018 0.000 1.091 209 F CA 0.402 58.409 58.000 0.012 0.000 1.308 209 F CB -0.186 38.802 39.000 -0.020 0.000 1.030 209 F HN -0.030 nan 8.300 nan 0.000 0.487 210 L N 0.304 121.673 121.223 0.243 0.000 2.046 210 L HA -0.193 4.147 4.340 0.000 0.000 0.208 210 L C 2.250 179.284 176.870 0.273 0.000 1.077 210 L CA 1.650 56.644 54.840 0.257 0.000 0.747 210 L CB -1.336 40.876 42.059 0.255 0.000 0.896 210 L HN 0.202 nan 8.230 nan 0.000 0.432 211 E N -1.435 118.882 120.200 0.195 0.000 2.038 211 E HA -0.282 4.068 4.350 0.000 0.000 0.195 211 E C 2.199 178.891 176.600 0.152 0.000 1.000 211 E CA 1.378 57.869 56.400 0.151 0.000 0.803 211 E CB -0.163 29.601 29.700 0.107 0.000 0.750 211 E HN 0.447 nan 8.360 nan 0.000 0.448 212 H N 0.296 119.366 119.070 0.001 0.000 2.389 212 H HA 0.017 4.573 4.556 0.000 0.000 0.299 212 H C 1.834 177.098 175.328 -0.107 0.000 1.081 212 H CA 1.595 57.601 56.048 -0.071 0.000 1.345 212 H CB -0.221 29.450 29.762 -0.153 0.000 1.393 212 H HN 0.176 nan 8.280 nan 0.000 0.520 213 A N -0.140 122.675 122.820 -0.008 0.000 1.858 213 A HA -0.133 4.187 4.320 0.000 0.000 0.216 213 A C 2.159 179.597 177.584 -0.244 0.000 1.190 213 A CA 1.534 53.434 52.037 -0.228 0.000 0.617 213 A CB -1.046 17.732 19.000 -0.370 0.000 0.827 213 A HN 0.365 nan 8.150 nan 0.000 0.443 214 F N -0.772 119.167 119.950 -0.019 0.000 2.754 214 F HA 0.229 4.756 4.527 -0.000 0.000 0.297 214 F C 1.347 177.147 175.800 0.001 0.000 1.122 214 F CA 0.799 58.794 58.000 -0.009 0.000 1.400 214 F CB 0.188 39.186 39.000 -0.003 0.000 1.117 214 F HN 0.150 nan 8.300 nan 0.000 0.587 215 S N 0.735 116.537 115.700 0.169 0.000 3.766 215 S HA -0.102 4.368 4.470 0.000 0.000 0.416 215 S C -0.251 174.401 174.600 0.086 0.000 0.902 215 S CA 0.204 58.460 58.200 0.093 0.000 1.283 215 S CB -1.588 61.648 63.200 0.061 0.000 0.891 215 S HN 0.393 nan 8.310 nan 0.000 0.556 216 V N -0.527 119.442 119.914 0.091 0.000 3.139 216 V HA 0.882 5.002 4.120 0.000 0.000 0.310 216 V C -0.131 175.982 176.094 0.032 0.000 1.260 216 V CA -0.334 61.999 62.300 0.054 0.000 1.064 216 V CB 1.655 33.505 31.823 0.046 0.000 1.160 216 V HN 0.579 nan 8.190 nan 0.000 0.470 217 D N -0.718 119.691 120.400 0.016 0.000 2.229 217 D HA 0.273 4.913 4.640 0.000 0.000 0.249 217 D C 0.290 176.597 176.300 0.012 0.000 1.027 217 D CA -0.689 53.317 54.000 0.010 0.000 0.923 217 D CB 2.514 43.315 40.800 0.001 0.000 1.174 217 D HN 0.585 nan 8.370 nan 0.000 0.443 218 K N 0.057 120.466 120.400 0.015 0.000 2.286 218 K HA -0.247 4.073 4.320 0.000 0.000 0.203 218 K C 1.986 178.591 176.600 0.008 0.000 1.045 218 K CA 1.331 57.629 56.287 0.019 0.000 0.935 218 K CB 0.065 32.577 32.500 0.020 0.000 0.737 218 K HN 0.495 nan 8.250 nan 0.000 0.460 219 Q N 0.795 120.595 119.800 -0.001 0.000 2.049 219 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 219 Q C 2.094 178.082 176.000 -0.019 0.000 0.971 219 Q CA 1.573 57.370 55.803 -0.009 0.000 0.833 219 Q CB -0.022 28.709 28.738 -0.010 0.000 0.896 219 Q HN 0.513 nan 8.270 nan 0.000 0.434 220 I N -2.553 118.001 120.570 -0.028 0.000 2.716 220 I HA 0.109 4.279 4.170 0.000 0.000 0.259 220 I C 2.133 178.209 176.117 -0.068 0.000 1.172 220 I CA 1.051 62.320 61.300 -0.052 0.000 1.478 220 I CB -0.382 37.581 38.000 -0.062 0.000 1.104 220 I HN 0.088 nan 8.210 nan 0.000 0.439 221 A N 1.856 124.651 122.820 -0.041 0.000 1.940 221 A HA -0.239 4.081 4.320 0.000 0.000 0.219 221 A C 2.440 180.018 177.584 -0.010 0.000 1.176 221 A CA 2.133 54.154 52.037 -0.027 0.000 0.631 221 A CB -0.590 18.429 19.000 0.032 0.000 0.814 221 A HN 0.548 nan 8.150 nan 0.000 0.446 222 K N -0.560 119.837 120.400 -0.004 0.000 2.103 222 K HA -0.110 4.210 4.320 0.000 0.000 0.204 222 K C 1.776 178.369 176.600 -0.012 0.000 1.052 222 K CA 1.435 57.724 56.287 0.003 0.000 0.945 222 K CB -0.173 32.330 32.500 0.004 0.000 0.722 222 K HN 0.448 nan 8.250 nan 0.000 0.443 223 N N 0.342 119.023 118.700 -0.031 0.000 2.142 223 N HA -0.135 4.605 4.740 0.000 0.000 0.186 223 N C 1.412 176.891 175.510 -0.052 0.000 1.023 223 N CA 0.778 53.803 53.050 -0.042 0.000 0.852 223 N CB -0.075 38.380 38.487 -0.053 0.000 0.998 223 N HN 0.079 nan 8.380 nan 0.000 0.424 224 L N 0.979 122.156 121.223 -0.077 0.000 2.141 224 L HA -0.027 4.313 4.340 0.000 0.000 0.209 224 L C 1.310 178.163 176.870 -0.028 0.000 1.094 224 L CA 1.539 56.315 54.840 -0.106 0.000 0.763 224 L CB -0.487 41.439 42.059 -0.222 0.000 0.908 224 L HN 0.254 nan 8.230 nan 0.000 0.437 225 Q N -0.766 119.040 119.800 0.009 0.000 2.292 225 Q HA 0.127 4.467 4.340 0.000 0.000 0.235 225 Q C 1.185 177.205 176.000 0.034 0.000 0.910 225 Q CA 0.508 56.344 55.803 0.056 0.000 0.952 225 Q CB -0.503 28.277 28.738 0.070 0.000 1.089 225 Q HN 0.659 nan 8.270 nan 0.000 0.431 226 G N 0.427 109.236 108.800 0.015 0.000 2.640 226 G HA2 -0.268 3.692 3.960 0.000 0.000 0.226 226 G HA3 -0.268 3.692 3.960 0.000 0.000 0.226 226 G C 0.184 175.076 174.900 -0.013 0.000 1.222 226 G CA 0.343 45.443 45.100 0.000 0.000 0.729 226 G HN 0.495 nan 8.290 nan 0.000 0.516 234 G N 1.571 110.313 108.800 -0.096 0.000 3.022 234 G HA2 0.382 4.342 3.960 0.000 0.000 0.157 234 G HA3 0.382 4.342 3.960 0.000 0.000 0.157 234 G C 0.967 175.734 174.900 -0.221 0.000 1.691 234 G CA 0.235 45.242 45.100 -0.154 0.000 1.079 234 G HN 0.623 nan 8.290 nan 0.000 0.549 235 A N -0.794 121.859 122.820 -0.278 0.000 1.897 235 A HA 0.269 4.589 4.320 0.000 0.000 0.215 235 A C 1.234 178.751 177.584 -0.112 0.000 1.181 235 A CA 0.617 52.440 52.037 -0.355 0.000 0.620 235 A CB -0.382 18.439 19.000 -0.299 0.000 0.821 235 A HN 0.379 nan 8.150 nan 0.000 0.443 236 I N 0.989 121.531 120.570 -0.047 0.000 2.297 236 I HA 0.307 4.477 4.170 0.000 0.000 0.291 236 I C -1.047 175.078 176.117 0.014 0.000 1.033 236 I CA -0.402 60.911 61.300 0.022 0.000 1.253 236 I CB 1.583 39.610 38.000 0.046 0.000 1.396 236 I HN -0.130 nan 8.210 nan 0.000 0.476 237 V N 5.276 125.212 119.914 0.036 0.000 2.417 237 V HA 0.287 4.407 4.120 0.000 0.000 0.291 237 V C 0.347 176.485 176.094 0.072 0.000 1.024 237 V CA -0.574 61.745 62.300 0.032 0.000 0.861 237 V CB 2.207 34.033 31.823 0.006 0.000 0.985 237 V HN 0.821 nan 8.190 nan 0.000 0.436 238 T N 2.813 117.403 114.554 0.061 0.000 2.814 238 T HA 0.436 4.786 4.350 0.000 0.000 0.297 238 T C -0.215 174.531 174.700 0.077 0.000 0.956 238 T CA -0.522 61.630 62.100 0.086 0.000 1.123 238 T CB 0.974 69.879 68.868 0.061 0.000 0.902 238 T HN 0.278 nan 8.240 nan 0.000 0.528 239 V N 5.584 125.568 119.914 0.116 0.000 2.372 239 V HA 0.147 4.267 4.120 0.000 0.000 0.261 239 V C 1.943 178.074 176.094 0.061 0.000 1.055 239 V CA -0.518 61.823 62.300 0.068 0.000 0.930 239 V CB 0.516 32.374 31.823 0.059 0.000 1.031 239 V HN 0.955 nan 8.190 nan 0.000 0.479 240 K N 4.341 124.760 120.400 0.031 0.000 2.052 240 K HA -0.237 4.083 4.320 0.000 0.000 0.215 240 K C 1.857 178.476 176.600 0.031 0.000 1.053 240 K CA 2.373 58.676 56.287 0.027 0.000 0.934 240 K CB -0.297 32.209 32.500 0.011 0.000 0.717 240 K HN 0.817 nan 8.250 nan 0.000 0.450 241 G N -0.839 107.974 108.800 0.021 0.000 2.595 241 G HA2 0.239 4.199 3.960 0.000 0.000 0.213 241 G HA3 0.239 4.199 3.960 0.000 0.000 0.213 241 G C 0.287 175.211 174.900 0.041 0.000 1.141 241 G CA 0.603 45.716 45.100 0.022 0.000 0.806 241 G HN 0.668 nan 8.290 nan 0.000 0.530 242 G N -0.310 108.514 108.800 0.040 0.000 3.055 242 G HA2 0.059 4.019 3.960 0.000 0.000 0.686 242 G HA3 0.059 4.019 3.960 0.000 0.000 0.686 242 G C -0.437 174.427 174.900 -0.061 0.000 1.087 242 G CA -0.840 44.300 45.100 0.066 0.000 0.779 242 G HN 0.479 nan 8.290 nan 0.000 0.599 243 L N 1.311 122.368 121.223 -0.275 0.000 2.593 243 L HA 0.270 4.610 4.340 0.000 0.000 0.287 243 L C 1.956 178.746 176.870 -0.134 0.000 1.243 243 L CA 1.561 56.223 54.840 -0.297 0.000 0.890 243 L CB 1.178 42.910 42.059 -0.545 0.000 1.134 243 L HN 0.977 nan 8.230 nan 0.000 0.502 244 S N 2.033 117.678 115.700 -0.091 0.000 2.605 244 S HA 0.133 4.603 4.470 0.000 0.000 0.217 244 S C 0.378 174.970 174.600 -0.014 0.000 0.958 244 S CA -0.527 57.652 58.200 -0.034 0.000 0.919 244 S CB -0.044 63.138 63.200 -0.029 0.000 0.780 244 S HN 0.300 nan 8.310 nan 0.000 0.507 245 V N 2.901 122.798 119.914 -0.029 0.000 2.655 245 V HA 0.158 4.278 4.120 0.000 0.000 0.300 245 V C 1.131 177.267 176.094 0.070 0.000 1.044 245 V CA -0.464 61.855 62.300 0.032 0.000 1.095 245 V CB -0.110 31.733 31.823 0.034 0.000 0.952 245 V HN 0.429 nan 8.190 nan 0.000 0.485 246 I N 4.023 124.642 120.570 0.083 0.000 3.434 246 I HA 0.087 4.257 4.170 0.000 0.000 0.212 246 I C 0.729 176.898 176.117 0.087 0.000 1.348 246 I CA 0.571 61.914 61.300 0.073 0.000 0.948 246 I CB 0.092 38.127 38.000 0.059 0.000 1.607 246 I HN 0.665 nan 8.210 nan 0.000 0.907 247 K N 2.548 122.985 120.400 0.062 0.000 2.832 247 K HA 0.374 4.694 4.320 0.000 0.000 0.243 247 K C -2.664 173.954 176.600 0.029 0.000 1.117 247 K CA -1.252 55.068 56.287 0.056 0.000 1.068 247 K CB 0.497 33.032 32.500 0.059 0.000 1.286 247 K HN 0.347 nan 8.250 nan 0.000 0.553 298 c N 1.410 119.863 118.600 -0.245 0.000 2.468 298 c HA 0.125 4.695 4.570 0.000 0.000 0.277 298 c C 2.294 176.361 174.090 -0.039 0.000 1.400 298 c CA 1.544 57.791 56.329 -0.137 0.000 1.770 298 c CB -1.461 41.019 42.510 -0.050 0.000 1.905 298 c HN 0.736 nan 8.230 nan 0.000 0.519 299 T N -2.502 112.026 114.554 -0.043 0.000 3.001 299 T HA 0.172 4.522 4.350 0.000 0.000 0.251 299 T C 0.573 175.274 174.700 0.001 0.000 1.040 299 T CA -0.120 61.987 62.100 0.012 0.000 0.985 299 T CB -0.180 68.696 68.868 0.013 0.000 1.011 299 T HN 0.476 nan 8.240 nan 0.000 0.509 300 M N 2.607 122.164 119.600 -0.072 0.000 2.250 300 M HA 0.136 4.616 4.480 0.000 0.000 0.337 300 M C 0.249 176.501 176.300 -0.080 0.000 1.161 300 M CA -0.140 55.106 55.300 -0.090 0.000 1.088 300 M CB 0.588 33.065 32.600 -0.204 0.000 1.639 300 M HN 0.079 nan 8.290 nan 0.000 0.447 301 R N 6.375 126.862 120.500 -0.021 0.000 2.296 301 R HA 0.184 4.524 4.340 0.000 0.000 0.323 301 R C -0.209 176.110 176.300 0.031 0.000 1.067 301 R CA -0.276 55.815 56.100 -0.016 0.000 0.946 301 R CB 0.246 30.572 30.300 0.043 0.000 0.991 301 R HN 0.785 nan 8.270 nan 0.000 0.448 302 L N 3.413 124.581 121.223 -0.092 0.000 3.154 302 L HA 0.466 4.806 4.340 0.000 0.000 0.266 302 L C -0.307 176.615 176.870 0.087 0.000 1.300 302 L CA -0.136 54.746 54.840 0.070 0.000 1.028 302 L CB -0.537 41.478 42.059 -0.073 0.000 1.412 302 L HN 0.615 nan 8.230 nan 0.000 0.564 303 R N 0.602 121.084 120.500 -0.030 0.000 2.548 303 R HA 0.535 4.875 4.340 0.000 0.000 0.280 303 R C -2.050 174.008 176.300 -0.404 0.000 1.061 303 R CA -0.465 55.532 56.100 -0.172 0.000 0.915 303 R CB 2.216 32.487 30.300 -0.047 0.000 1.210 303 R HN 0.446 nan 8.270 nan 0.000 0.442 304 H N 1.882 120.550 119.070 -0.669 0.000 3.029 304 H HA 0.278 4.834 4.556 -0.000 0.000 0.358 304 H C -1.547 173.561 175.328 -0.366 0.000 1.129 304 H CA -0.583 55.055 56.048 -0.684 0.000 1.230 304 H CB 1.701 30.643 29.762 -1.366 0.000 1.827 304 H HN 0.567 nan 8.280 nan 0.000 0.530 305 N N 4.650 123.072 118.700 -0.464 0.000 2.419 305 N HA 0.145 4.885 4.740 0.000 0.000 0.264 305 N C 0.420 175.779 175.510 -0.251 0.000 1.031 305 N CA -0.153 52.725 53.050 -0.288 0.000 0.951 305 N CB 0.738 39.067 38.487 -0.263 0.000 1.101 305 N HN 0.724 nan 8.380 nan 0.000 0.488 306 I N 0.475 120.995 120.570 -0.083 0.000 4.009 306 I HA 0.449 4.619 4.170 0.000 0.000 0.331 306 I C 0.875 176.877 176.117 -0.192 0.000 1.462 306 I CA -0.722 60.556 61.300 -0.037 0.000 1.117 306 I CB 0.426 38.474 38.000 0.081 0.000 1.091 306 I HN 0.221 nan 8.210 nan 0.000 0.410 307 G N 0.639 109.243 108.800 -0.327 0.000 2.616 307 G HA2 0.120 4.080 3.960 0.000 0.000 0.268 307 G HA3 0.120 4.080 3.960 0.000 0.000 0.268 307 G C 0.306 174.850 174.900 -0.593 0.000 1.213 307 G CA -0.295 44.387 45.100 -0.697 0.000 0.926 307 G HN 0.357 nan 8.290 nan 0.000 0.523 308 Q N -1.270 118.180 119.800 -0.583 0.000 2.308 308 Q HA -0.134 4.206 4.340 0.000 0.000 0.209 308 Q C 2.705 178.635 176.000 -0.117 0.000 0.985 308 Q CA 1.881 57.595 55.803 -0.148 0.000 0.881 308 Q CB -0.111 28.611 28.738 -0.028 0.000 0.917 308 Q HN 0.624 nan 8.270 nan 0.000 0.443 309 T N -0.269 114.189 114.554 -0.160 0.000 2.788 309 T HA -0.093 4.257 4.350 0.000 0.000 0.268 309 T C 0.961 175.583 174.700 -0.129 0.000 1.044 309 T CA 0.793 62.814 62.100 -0.133 0.000 1.139 309 T CB -0.090 68.693 68.868 -0.141 0.000 0.867 309 T HN 0.215 nan 8.240 nan 0.000 0.454 310 S N 1.609 117.224 115.700 -0.143 0.000 2.589 310 S HA 0.214 4.684 4.470 0.000 0.000 0.265 310 S C 0.371 174.912 174.600 -0.098 0.000 1.342 310 S CA -0.745 57.376 58.200 -0.131 0.000 1.005 310 S CB 0.340 63.452 63.200 -0.147 0.000 0.909 310 S HN 0.475 nan 8.310 nan 0.000 0.555 311 S N 3.937 119.586 115.700 -0.085 0.000 2.474 311 S HA 0.454 4.924 4.470 0.000 0.000 0.276 311 S C -2.318 172.261 174.600 -0.036 0.000 1.227 311 S CA -1.123 57.036 58.200 -0.068 0.000 1.050 311 S CB 0.567 63.736 63.200 -0.053 0.000 0.939 311 S HN 0.678 nan 8.310 nan 0.000 0.490 312 P HA 0.369 nan 4.420 nan 0.000 0.276 312 P C -0.444 176.871 177.300 0.025 0.000 1.252 312 P CA -0.393 62.718 63.100 0.018 0.000 0.802 312 P CB 0.776 32.509 31.700 0.054 0.000 1.035 313 D N -0.294 120.112 120.400 0.011 0.000 2.213 313 D HA 0.106 4.746 4.640 0.000 0.000 0.205 313 D C 0.312 176.622 176.300 0.016 0.000 0.961 313 D CA 1.156 55.154 54.000 -0.003 0.000 0.853 313 D CB -0.048 40.723 40.800 -0.048 0.000 0.967 313 D HN 0.303 nan 8.370 nan 0.000 0.496 314 I N -0.463 120.125 120.570 0.030 0.000 2.582 314 I HA 0.317 4.487 4.170 0.000 0.000 0.292 314 I C -1.590 174.620 176.117 0.156 0.000 1.066 314 I CA -1.165 60.176 61.300 0.070 0.000 1.053 314 I CB 2.354 40.374 38.000 0.032 0.000 1.241 314 I HN -0.190 nan 8.210 nan 0.000 0.421 315 Y N 6.641 126.951 120.300 0.017 0.000 2.301 315 Y HA 0.434 4.984 4.550 0.000 0.000 0.325 315 Y C -1.485 174.418 175.900 0.005 0.000 1.103 315 Y CA -0.982 57.125 58.100 0.010 0.000 1.182 315 Y CB 1.148 39.614 38.460 0.011 0.000 1.139 315 Y HN 0.548 nan 8.280 nan 0.000 0.443 316 N N 8.369 126.746 118.700 -0.539 0.000 2.446 316 N HA 0.349 5.089 4.740 0.000 0.000 0.265 316 N C -2.220 172.853 175.510 -0.728 0.000 0.975 316 N CA -2.223 50.495 53.050 -0.554 0.000 0.928 316 N CB 2.615 40.854 38.487 -0.413 0.000 1.160 316 N HN 0.376 nan 8.380 nan 0.000 0.495 317 P HA -0.122 nan 4.420 nan 0.000 0.221 317 P C 0.452 177.618 177.300 -0.223 0.000 1.145 317 P CA 1.340 64.168 63.100 -0.453 0.000 0.795 317 P CB 0.638 32.194 31.700 -0.240 0.000 0.775 318 Q N -1.526 118.126 119.800 -0.247 0.000 2.392 318 Q HA 0.235 4.575 4.340 0.000 0.000 0.219 318 Q C 2.029 177.926 176.000 -0.172 0.000 0.895 318 Q CA 0.647 56.345 55.803 -0.176 0.000 0.929 318 Q CB 0.153 28.781 28.738 -0.183 0.000 1.077 318 Q HN 0.176 nan 8.270 nan 0.000 0.532 319 A N 0.145 122.831 122.820 -0.224 0.000 1.963 319 A HA 0.555 4.875 4.320 0.000 0.000 0.207 319 A C 1.018 178.566 177.584 -0.060 0.000 1.243 319 A CA 1.147 53.097 52.037 -0.146 0.000 0.728 319 A CB 0.399 19.286 19.000 -0.188 0.000 0.895 319 A HN 0.376 nan 8.150 nan 0.000 0.467 320 G N -1.383 107.375 108.800 -0.071 0.000 2.384 320 G HA2 0.460 4.420 3.960 0.000 0.000 0.150 320 G HA3 0.460 4.420 3.960 0.000 0.000 0.150 320 G C -0.611 174.339 174.900 0.084 0.000 1.269 320 G CA 0.385 45.503 45.100 0.030 0.000 1.094 320 G HN 1.669 nan 8.290 nan 0.000 0.467 321 S N -1.668 114.099 115.700 0.112 0.000 2.543 321 S HA 0.692 5.162 4.470 0.000 0.000 0.274 321 S C -1.384 173.228 174.600 0.020 0.000 1.149 321 S CA -0.253 58.034 58.200 0.146 0.000 0.866 321 S CB 1.745 65.116 63.200 0.284 0.000 1.111 321 S HN 1.700 nan 8.310 nan 0.000 0.457 322 V N 1.448 121.358 119.914 -0.007 0.000 2.588 322 V HA 0.764 4.884 4.120 0.000 0.000 0.304 322 V C -0.450 175.594 176.094 -0.083 0.000 1.042 322 V CA -0.452 61.772 62.300 -0.128 0.000 0.877 322 V CB 1.852 33.510 31.823 -0.274 0.000 0.996 322 V HN 1.047 nan 8.190 nan 0.000 0.425 323 T N 2.868 117.391 114.554 -0.052 0.000 2.824 323 T HA 0.719 5.069 4.350 0.000 0.000 0.282 323 T C -0.133 174.550 174.700 -0.028 0.000 0.993 323 T CA -0.573 61.530 62.100 0.005 0.000 0.967 323 T CB 1.742 70.665 68.868 0.092 0.000 0.960 323 T HN 0.947 nan 8.240 nan 0.000 0.441 324 T N -0.700 113.837 114.554 -0.029 0.000 2.893 324 T HA 0.794 5.144 4.350 0.000 0.000 0.293 324 T C -0.845 173.868 174.700 0.021 0.000 1.027 324 T CA -1.076 61.003 62.100 -0.035 0.000 0.988 324 T CB 1.844 70.658 68.868 -0.089 0.000 1.043 324 T HN 0.692 nan 8.240 nan 0.000 0.461 325 A N 2.762 125.602 122.820 0.034 0.000 2.328 325 A HA 0.726 5.046 4.320 0.000 0.000 0.318 325 A C 0.597 178.191 177.584 0.016 0.000 1.347 325 A CA -0.629 51.431 52.037 0.039 0.000 0.842 325 A CB 0.182 19.236 19.000 0.090 0.000 1.148 325 A HN 1.232 nan 8.150 nan 0.000 0.499 326 T N -1.050 113.498 114.554 -0.010 0.000 2.880 326 T HA 0.433 4.783 4.350 0.000 0.000 0.279 326 T C 1.349 176.024 174.700 -0.043 0.000 0.990 326 T CA 0.268 62.352 62.100 -0.027 0.000 0.938 326 T CB 0.918 69.772 68.868 -0.023 0.000 1.206 326 T HN 1.103 nan 8.240 nan 0.000 0.573 327 S N -0.268 115.398 115.700 -0.057 0.000 2.607 327 S HA 0.017 4.487 4.470 0.000 0.000 0.224 327 S C 1.740 176.329 174.600 -0.017 0.000 0.969 327 S CA -0.178 57.983 58.200 -0.065 0.000 0.927 327 S CB -0.656 62.509 63.200 -0.058 0.000 0.772 327 S HN 0.526 nan 8.310 nan 0.000 0.533 328 L N 2.599 123.819 121.223 -0.006 0.000 2.095 328 L HA 0.054 4.394 4.340 0.000 0.000 0.204 328 L C 1.742 178.628 176.870 0.028 0.000 1.080 328 L CA 2.071 56.917 54.840 0.010 0.000 0.759 328 L CB -1.435 40.629 42.059 0.008 0.000 0.914 328 L HN 0.546 nan 8.230 nan 0.000 0.439 329 D N -2.963 117.453 120.400 0.027 0.000 2.369 329 D HA -0.026 4.614 4.640 0.000 0.000 0.211 329 D C 0.193 176.517 176.300 0.041 0.000 1.077 329 D CA -0.063 53.967 54.000 0.050 0.000 0.842 329 D CB 0.156 40.995 40.800 0.066 0.000 0.947 329 D HN 0.059 nan 8.370 nan 0.000 0.509 330 F N 1.121 120.950 119.950 -0.201 0.000 3.159 330 F HA 0.296 4.823 4.527 -0.000 0.000 0.394 330 F C -2.486 173.239 175.800 -0.125 0.000 1.214 330 F CA -2.639 55.210 58.000 -0.253 0.000 1.241 330 F CB 1.242 39.906 39.000 -0.560 0.000 2.238 330 F HN -0.264 nan 8.300 nan 0.000 0.658 331 P HA -0.068 nan 4.420 nan 0.000 0.228 331 P C 1.216 178.454 177.300 -0.103 0.000 1.151 331 P CA 1.346 64.435 63.100 -0.019 0.000 0.770 331 P CB 0.181 31.909 31.700 0.048 0.000 0.786 332 A N -0.259 122.390 122.820 -0.286 0.000 2.067 332 A HA -0.092 4.228 4.320 0.000 0.000 0.219 332 A C 2.052 179.405 177.584 -0.384 0.000 1.158 332 A CA 0.834 52.643 52.037 -0.381 0.000 0.661 332 A CB -1.328 17.427 19.000 -0.409 0.000 0.801 332 A HN 0.096 nan 8.150 nan 0.000 0.452 333 L N 0.638 121.477 121.223 -0.639 0.000 2.275 333 L HA -0.107 4.233 4.340 0.000 0.000 0.215 333 L C 2.758 179.540 176.870 -0.146 0.000 1.119 333 L CA 2.056 56.624 54.840 -0.454 0.000 0.790 333 L CB -0.563 41.157 42.059 -0.565 0.000 0.919 333 L HN 0.573 nan 8.230 nan 0.000 0.443 334 S N -2.772 112.902 115.700 -0.043 0.000 2.507 334 S HA -0.183 4.287 4.470 0.000 0.000 0.235 334 S C 1.674 176.316 174.600 0.070 0.000 0.988 334 S CA 0.315 58.526 58.200 0.019 0.000 0.944 334 S CB -0.666 62.552 63.200 0.030 0.000 0.762 334 S HN 0.483 nan 8.310 nan 0.000 0.526 335 W N 1.457 122.680 121.300 -0.128 0.000 2.481 335 W HA 0.411 5.071 4.660 -0.000 0.000 0.293 335 W C 2.062 178.530 176.519 -0.085 0.000 1.201 335 W CA -0.041 57.251 57.345 -0.089 0.000 1.328 335 W CB -0.425 28.984 29.460 -0.084 0.000 1.112 335 W HN 0.249 nan 8.180 nan 0.000 0.546 336 L N -0.243 121.054 121.223 0.123 0.000 2.240 336 L HA 0.021 4.361 4.340 0.000 0.000 0.211 336 L C 1.197 178.068 176.870 0.002 0.000 1.106 336 L CA 0.659 55.520 54.840 0.035 0.000 0.793 336 L CB -0.528 41.509 42.059 -0.036 0.000 0.927 336 L HN -0.143 nan 8.230 nan 0.000 0.446 337 R N -0.361 120.132 120.500 -0.013 0.000 3.770 337 R HA -0.130 4.210 4.340 0.000 0.000 0.305 337 R C -0.961 175.325 176.300 -0.024 0.000 1.184 337 R CA 0.632 56.717 56.100 -0.025 0.000 0.823 337 R CB -1.885 28.401 30.300 -0.023 0.000 1.285 337 R HN 0.277 nan 8.270 nan 0.000 0.499 338 L N -1.115 120.089 121.223 -0.032 0.000 2.309 338 L HA 0.804 5.144 4.340 0.000 0.000 0.261 338 L C 0.311 177.168 176.870 -0.022 0.000 1.021 338 L CA -0.385 54.446 54.840 -0.014 0.000 0.823 338 L CB 2.396 44.451 42.059 -0.007 0.000 1.366 338 L HN 0.249 nan 8.230 nan 0.000 0.423 339 S N 0.055 115.770 115.700 0.025 0.000 2.643 339 S HA 0.952 5.422 4.470 0.000 0.000 0.270 339 S C -1.213 173.430 174.600 0.072 0.000 1.166 339 S CA -0.277 57.940 58.200 0.028 0.000 0.815 339 S CB 2.072 65.270 63.200 -0.004 0.000 1.139 339 S HN 0.961 nan 8.310 nan 0.000 0.472 340 A N 0.039 122.877 122.820 0.030 0.000 2.564 340 A HA 0.918 5.238 4.320 0.000 0.000 0.288 340 A C -1.284 176.237 177.584 -0.104 0.000 1.164 340 A CA -0.574 51.418 52.037 -0.075 0.000 0.712 340 A CB 1.673 20.600 19.000 -0.121 0.000 1.303 340 A HN 1.061 nan 8.150 nan 0.000 0.418 341 E N 0.092 120.179 120.200 -0.189 0.000 2.313 341 E HA 0.464 4.814 4.350 0.000 0.000 0.280 341 E C -2.077 174.400 176.600 -0.205 0.000 0.898 341 E CA -0.403 55.911 56.400 -0.143 0.000 0.803 341 E CB 1.175 30.812 29.700 -0.104 0.000 1.286 341 E HN 0.617 nan 8.360 nan 0.000 0.401 342 F N 3.238 122.981 119.950 -0.344 0.000 2.397 342 F HA 0.806 5.333 4.527 0.000 0.000 0.331 342 F C -0.151 175.311 175.800 -0.564 0.000 1.090 342 F CA -0.041 57.676 58.000 -0.471 0.000 1.065 342 F CB 1.723 40.532 39.000 -0.319 0.000 1.184 342 F HN 0.424 nan 8.300 nan 0.000 0.499 343 G N 2.481 110.124 108.800 -1.929 0.000 2.719 343 G HA2 0.486 4.446 3.960 0.000 0.000 0.298 343 G HA3 0.486 4.446 3.960 0.000 0.000 0.298 343 G C -2.029 172.043 174.900 -1.382 0.000 1.411 343 G CA -0.782 43.399 45.100 -1.531 0.000 0.991 343 G HN 0.767 nan 8.290 nan 0.000 0.509 344 S N 0.363 115.658 115.700 -0.675 0.000 2.532 344 S HA 0.788 5.258 4.470 0.000 0.000 0.299 344 S C -0.900 173.676 174.600 -0.041 0.000 1.105 344 S CA -0.565 57.440 58.200 -0.325 0.000 1.018 344 S CB 0.863 63.977 63.200 -0.144 0.000 1.021 344 S HN 0.496 nan 8.310 nan 0.000 0.483 345 L N 5.090 126.360 121.223 0.078 0.000 2.404 345 L HA 0.563 4.903 4.340 0.000 0.000 0.272 345 L C 0.182 177.119 176.870 0.113 0.000 0.980 345 L CA -0.884 54.045 54.840 0.148 0.000 0.836 345 L CB 1.630 43.855 42.059 0.276 0.000 1.238 345 L HN 0.533 nan 8.230 nan 0.000 0.408 346 R N 1.849 122.386 120.500 0.062 0.000 2.811 346 R HA 0.083 4.423 4.340 0.000 0.000 0.265 346 R C 0.123 176.443 176.300 0.033 0.000 1.026 346 R CA -0.279 55.846 56.100 0.041 0.000 1.142 346 R CB 0.371 30.677 30.300 0.009 0.000 1.027 346 R HN 0.500 nan 8.270 nan 0.000 0.465 347 K N 1.744 122.159 120.400 0.026 0.000 2.489 347 K HA -0.149 4.171 4.320 0.000 0.000 0.278 347 K C 0.103 176.695 176.600 -0.013 0.000 1.000 347 K CA 0.812 57.105 56.287 0.010 0.000 1.012 347 K CB 0.043 32.548 32.500 0.009 0.000 0.903 347 K HN 0.608 nan 8.250 nan 0.000 0.485 348 N N -0.164 118.518 118.700 -0.030 0.000 2.900 348 N HA -0.281 4.459 4.740 0.000 0.000 0.240 348 N C -0.651 174.826 175.510 -0.054 0.000 0.953 348 N CA 0.579 53.601 53.050 -0.048 0.000 0.950 348 N CB -0.679 37.785 38.487 -0.039 0.000 1.102 348 N HN 0.636 nan 8.380 nan 0.000 0.593 349 A N 0.632 123.425 122.820 -0.045 0.000 2.259 349 A HA 0.772 5.092 4.320 0.000 0.000 0.278 349 A C 0.313 177.859 177.584 -0.064 0.000 1.107 349 A CA 0.030 52.037 52.037 -0.050 0.000 0.828 349 A CB 0.599 19.577 19.000 -0.036 0.000 1.111 349 A HN 0.325 nan 8.150 nan 0.000 0.498 350 M N -0.166 119.394 119.600 -0.067 0.000 2.578 350 M HA 0.696 5.176 4.480 0.000 0.000 0.276 350 M C -1.832 174.424 176.300 -0.074 0.000 1.245 350 M CA -0.749 54.477 55.300 -0.122 0.000 0.871 350 M CB 1.800 34.304 32.600 -0.159 0.000 1.722 350 M HN 0.719 nan 8.290 nan 0.000 0.473 351 F N 1.515 121.382 119.950 -0.140 0.000 2.408 351 F HA 0.685 5.212 4.527 0.000 0.000 0.344 351 F C 0.056 175.617 175.800 -0.397 0.000 1.112 351 F CA -1.265 56.485 58.000 -0.417 0.000 1.096 351 F CB 0.072 38.764 39.000 -0.513 0.000 1.129 351 F HN 0.533 nan 8.300 nan 0.000 0.486 352 V N 0.611 120.397 119.914 -0.213 0.000 3.209 352 V HA 0.178 4.298 4.120 0.000 0.000 0.305 352 V C -2.104 174.055 176.094 0.108 0.000 1.127 352 V CA -1.631 60.627 62.300 -0.071 0.000 1.235 352 V CB -0.416 31.358 31.823 -0.082 0.000 0.987 352 V HN 0.793 nan 8.190 nan 0.000 0.499 353 P HA 0.089 nan 4.420 nan 0.000 0.258 353 P C -0.627 176.833 177.300 0.267 0.000 1.187 353 P CA 0.913 64.126 63.100 0.190 0.000 0.767 353 P CB -0.170 31.597 31.700 0.111 0.000 0.770 354 H N 2.454 121.605 119.070 0.135 0.000 2.990 354 H HA 0.553 5.109 4.556 0.000 0.000 0.343 354 H C -1.279 174.179 175.328 0.216 0.000 1.270 354 H CA -1.040 55.090 56.048 0.137 0.000 1.118 354 H CB 1.122 30.927 29.762 0.072 0.000 1.861 354 H HN 0.465 nan 8.280 nan 0.000 0.544 355 Y N -0.495 119.800 120.300 -0.008 0.000 2.553 355 Y HA 0.491 5.041 4.550 0.000 0.000 0.347 355 Y C -1.205 174.711 175.900 0.027 0.000 1.019 355 Y CA -1.178 56.892 58.100 -0.050 0.000 1.032 355 Y CB 1.453 39.926 38.460 0.021 0.000 1.284 355 Y HN 0.526 nan 8.280 nan 0.000 0.466 356 N N 2.925 121.690 118.700 0.108 0.000 2.419 356 N HA 0.184 4.924 4.740 0.000 0.000 0.264 356 N C 0.072 175.683 175.510 0.168 0.000 1.031 356 N CA -0.246 52.833 53.050 0.048 0.000 0.951 356 N CB 2.023 40.536 38.487 0.043 0.000 1.101 356 N HN 0.724 nan 8.380 nan 0.000 0.488 357 L N 2.543 123.813 121.223 0.078 0.000 2.027 357 L HA -0.128 4.212 4.340 0.000 0.000 0.206 357 L C 1.395 178.341 176.870 0.126 0.000 1.074 357 L CA 1.418 56.372 54.840 0.191 0.000 0.745 357 L CB -0.339 41.789 42.059 0.115 0.000 0.898 357 L HN 0.621 nan 8.230 nan 0.000 0.433 358 N N -0.758 117.982 118.700 0.066 0.000 2.541 358 N HA 0.521 5.261 4.740 0.000 0.000 0.297 358 N C -0.558 174.968 175.510 0.028 0.000 1.503 358 N CA 0.340 53.416 53.050 0.044 0.000 0.919 358 N CB 0.749 39.253 38.487 0.028 0.000 1.305 358 N HN 0.110 nan 8.380 nan 0.000 0.501 359 A N -0.125 122.713 122.820 0.030 0.000 2.590 359 A HA 0.497 4.817 4.320 0.000 0.000 0.294 359 A C -1.528 176.056 177.584 0.000 0.000 1.046 359 A CA -0.875 51.169 52.037 0.011 0.000 0.684 359 A CB 0.746 19.750 19.000 0.007 0.000 1.279 359 A HN 0.154 nan 8.150 nan 0.000 0.415 360 N N 0.505 119.192 118.700 -0.021 0.000 2.493 360 N HA 0.728 5.468 4.740 0.000 0.000 0.275 360 N C -0.502 174.984 175.510 -0.039 0.000 1.186 360 N CA -0.020 52.997 53.050 -0.056 0.000 0.978 360 N CB 1.522 39.961 38.487 -0.081 0.000 1.184 360 N HN 0.606 nan 8.380 nan 0.000 0.487 361 S N 0.646 116.309 115.700 -0.062 0.000 2.536 361 S HA 0.595 5.065 4.470 0.000 0.000 0.287 361 S C -0.492 174.080 174.600 -0.046 0.000 1.101 361 S CA -0.591 57.592 58.200 -0.028 0.000 0.950 361 S CB 1.266 64.447 63.200 -0.031 0.000 1.056 361 S HN 0.312 nan 8.310 nan 0.000 0.481 362 I N 2.563 123.157 120.570 0.040 0.000 2.437 362 I HA 0.362 4.532 4.170 0.000 0.000 0.279 362 I C -0.629 175.562 176.117 0.123 0.000 1.028 362 I CA -0.167 61.162 61.300 0.048 0.000 1.142 362 I CB 0.766 38.835 38.000 0.116 0.000 1.266 362 I HN 0.570 nan 8.210 nan 0.000 0.461 363 I N 5.909 126.503 120.570 0.040 0.000 2.396 363 I HA 0.127 4.297 4.170 0.000 0.000 0.289 363 I C -0.743 175.475 176.117 0.169 0.000 1.056 363 I CA -0.529 60.815 61.300 0.073 0.000 1.365 363 I CB 0.297 38.309 38.000 0.019 0.000 1.407 363 I HN 0.442 nan 8.210 nan 0.000 0.509 364 Y N 6.723 127.065 120.300 0.070 0.000 2.335 364 Y HA 0.626 5.176 4.550 -0.000 0.000 0.338 364 Y C -0.062 175.912 175.900 0.124 0.000 0.977 364 Y CA -1.342 56.819 58.100 0.101 0.000 1.114 364 Y CB 1.460 39.999 38.460 0.132 0.000 1.182 364 Y HN 0.615 nan 8.280 nan 0.000 0.463 365 A N 7.724 130.325 122.820 -0.365 0.000 2.350 365 A HA 0.340 4.660 4.320 0.000 0.000 0.293 365 A C 0.218 177.443 177.584 -0.598 0.000 1.231 365 A CA -0.291 51.566 52.037 -0.300 0.000 0.883 365 A CB -0.225 18.794 19.000 0.033 0.000 1.133 365 A HN 1.080 nan 8.150 nan 0.000 0.533 366 L N 2.008 123.011 121.223 -0.366 0.000 2.056 366 L HA 0.067 4.407 4.340 0.000 0.000 0.202 366 L C 1.131 177.958 176.870 -0.071 0.000 1.086 366 L CA 0.894 55.640 54.840 -0.156 0.000 0.758 366 L CB -0.192 41.897 42.059 0.050 0.000 0.912 366 L HN 0.808 nan 8.230 nan 0.000 0.446 367 N N -1.502 117.156 118.700 -0.070 0.000 2.292 367 N HA 0.499 5.239 4.740 0.000 0.000 0.303 367 N C -0.240 175.320 175.510 0.083 0.000 1.140 367 N CA 0.461 53.522 53.050 0.017 0.000 0.788 367 N CB 1.763 40.275 38.487 0.042 0.000 1.361 367 N HN 0.350 nan 8.380 nan 0.000 0.489 368 G N 1.290 110.174 108.800 0.139 0.000 2.698 368 G HA2 -0.218 3.742 3.960 0.000 0.000 0.233 368 G HA3 -0.218 3.742 3.960 0.000 0.000 0.233 368 G C -0.902 174.180 174.900 0.304 0.000 1.352 368 G CA -0.065 45.163 45.100 0.214 0.000 0.879 368 G HN 0.818 nan 8.290 nan 0.000 0.567 369 R N -0.463 120.191 120.500 0.257 0.000 2.725 369 R HA 0.764 5.104 4.340 0.000 0.000 0.277 369 R C -0.120 176.065 176.300 -0.191 0.000 0.987 369 R CA 0.051 56.212 56.100 0.102 0.000 0.901 369 R CB 1.519 31.847 30.300 0.047 0.000 1.207 369 R HN 2.049 nan 8.270 nan 0.000 0.463 370 A N 3.077 125.603 122.820 -0.489 0.000 2.530 370 A HA 0.644 4.964 4.320 0.000 0.000 0.288 370 A C -1.845 175.495 177.584 -0.406 0.000 1.172 370 A CA -0.850 50.763 52.037 -0.707 0.000 0.733 370 A CB 1.798 19.857 19.000 -1.568 0.000 1.320 370 A HN 0.632 nan 8.150 nan 0.000 0.419 371 L N 1.341 122.347 121.223 -0.361 0.000 2.342 371 L HA 0.642 4.982 4.340 0.000 0.000 0.276 371 L C -1.416 175.304 176.870 -0.249 0.000 0.997 371 L CA -0.361 54.329 54.840 -0.250 0.000 0.838 371 L CB 0.590 42.525 42.059 -0.207 0.000 1.224 371 L HN 0.610 nan 8.230 nan 0.000 0.416 372 I N 3.981 124.456 120.570 -0.158 0.000 2.562 372 I HA 0.435 4.605 4.170 0.000 0.000 0.301 372 I C -0.637 175.486 176.117 0.010 0.000 1.003 372 I CA -0.708 60.565 61.300 -0.046 0.000 1.127 372 I CB 2.078 40.156 38.000 0.131 0.000 1.304 372 I HN 0.579 nan 8.210 nan 0.000 0.446 373 Q N 4.064 123.891 119.800 0.045 0.000 2.323 373 Q HA 0.641 4.981 4.340 0.000 0.000 0.271 373 Q C -1.449 174.635 176.000 0.140 0.000 1.048 373 Q CA -0.628 55.216 55.803 0.068 0.000 0.792 373 Q CB 3.636 32.367 28.738 -0.011 0.000 1.280 373 Q HN 0.486 nan 8.270 nan 0.000 0.441 374 V N 2.645 122.673 119.914 0.191 0.000 2.668 374 V HA 0.731 4.851 4.120 0.000 0.000 0.304 374 V C -1.567 174.619 176.094 0.154 0.000 1.071 374 V CA -0.558 61.849 62.300 0.178 0.000 0.894 374 V CB 1.924 33.867 31.823 0.200 0.000 1.008 374 V HN 0.581 nan 8.190 nan 0.000 0.425 375 V N 6.897 126.865 119.914 0.090 0.000 2.715 375 V HA 0.764 4.884 4.120 0.000 0.000 0.310 375 V C -0.286 175.726 176.094 -0.136 0.000 1.054 375 V CA -0.202 62.099 62.300 0.002 0.000 0.928 375 V CB 2.055 33.868 31.823 -0.017 0.000 1.007 375 V HN 1.195 nan 8.190 nan 0.000 0.437 376 N N 3.949 122.473 118.700 -0.293 0.000 2.566 376 N HA 0.221 4.961 4.740 0.000 0.000 0.299 376 N C 1.306 176.542 175.510 -0.457 0.000 1.277 376 N CA 0.122 52.754 53.050 -0.696 0.000 0.965 376 N CB 0.065 38.097 38.487 -0.758 0.000 1.142 376 N HN 0.982 nan 8.380 nan 0.000 0.596 377 C N -1.867 117.141 119.300 -0.487 0.000 2.419 377 C HA 0.048 4.508 4.460 0.000 0.000 0.283 377 C C 1.390 176.268 174.990 -0.186 0.000 1.373 377 C CA 0.511 59.360 59.018 -0.282 0.000 1.781 377 C CB -1.903 25.698 27.740 -0.230 0.000 1.886 377 C HN 0.731 nan 8.230 nan 0.000 0.520 378 N N 0.632 119.230 118.700 -0.171 0.000 2.424 378 N HA 0.350 5.090 4.740 0.000 0.000 0.178 378 N C 1.382 176.837 175.510 -0.091 0.000 1.060 378 N CA 0.895 53.880 53.050 -0.108 0.000 0.901 378 N CB 0.023 38.461 38.487 -0.083 0.000 0.979 378 N HN 0.751 nan 8.380 nan 0.000 0.451 379 G N 0.681 109.417 108.800 -0.106 0.000 2.168 379 G HA2 -0.224 3.736 3.960 0.000 0.000 0.197 379 G HA3 -0.224 3.736 3.960 0.000 0.000 0.197 379 G C -0.570 174.296 174.900 -0.055 0.000 0.997 379 G CA -0.534 44.522 45.100 -0.073 0.000 0.658 379 G HN 0.317 nan 8.290 nan 0.000 0.513 380 E N 0.342 120.505 120.200 -0.062 0.000 2.194 380 E HA 0.403 4.753 4.350 0.000 0.000 0.284 380 E C 0.510 177.102 176.600 -0.012 0.000 1.035 380 E CA -0.697 55.684 56.400 -0.032 0.000 0.836 380 E CB 1.025 30.711 29.700 -0.024 0.000 1.070 380 E HN 0.281 nan 8.360 nan 0.000 0.401 381 R N 3.233 123.737 120.500 0.006 0.000 2.459 381 R HA -0.002 4.338 4.340 0.000 0.000 0.301 381 R C 0.793 177.134 176.300 0.068 0.000 1.286 381 R CA -0.135 55.984 56.100 0.032 0.000 1.046 381 R CB -0.066 30.240 30.300 0.011 0.000 1.071 381 R HN 0.501 nan 8.270 nan 0.000 0.512 382 V N 2.133 122.115 119.914 0.114 0.000 3.541 382 V HA 0.191 4.311 4.120 0.000 0.000 0.272 382 V C 0.069 176.316 176.094 0.255 0.000 1.215 382 V CA 0.313 62.709 62.300 0.161 0.000 1.176 382 V CB -1.125 30.815 31.823 0.195 0.000 0.854 382 V HN 0.509 nan 8.190 nan 0.000 0.496 383 F N 0.521 120.490 119.950 0.033 0.000 2.669 383 F HA 0.629 5.156 4.527 0.000 0.000 0.315 383 F C -1.956 173.844 175.800 -0.000 0.000 1.109 383 F CA -1.128 56.883 58.000 0.018 0.000 1.028 383 F CB 1.873 40.885 39.000 0.020 0.000 1.287 383 F HN 0.055 nan 8.300 nan 0.000 0.452 384 D N 3.705 123.770 120.400 -0.558 0.000 2.333 384 D HA 0.570 5.210 4.640 0.000 0.000 0.225 384 D C -0.501 175.426 176.300 -0.622 0.000 1.345 384 D CA 0.732 54.448 54.000 -0.473 0.000 0.971 384 D CB 0.940 41.615 40.800 -0.208 0.000 1.451 384 D HN 1.037 nan 8.370 nan 0.000 0.561 385 G N 2.571 110.915 108.800 -0.759 0.000 2.435 385 G HA2 0.466 4.426 3.960 0.000 0.000 0.228 385 G HA3 0.466 4.426 3.960 0.000 0.000 0.228 385 G C -1.607 173.058 174.900 -0.392 0.000 1.198 385 G CA -0.578 44.206 45.100 -0.527 0.000 0.948 385 G HN 0.402 nan 8.290 nan 0.000 0.487 386 E N -0.570 119.510 120.200 -0.201 0.000 2.234 386 E HA 0.619 4.969 4.350 0.000 0.000 0.266 386 E C -1.416 175.242 176.600 0.097 0.000 0.877 386 E CA -0.940 55.420 56.400 -0.067 0.000 0.758 386 E CB 2.819 32.472 29.700 -0.080 0.000 1.170 386 E HN 0.506 nan 8.360 nan 0.000 0.415 387 L N 3.258 124.553 121.223 0.121 0.000 2.261 387 L HA 0.222 4.562 4.340 0.000 0.000 0.289 387 L C -0.351 176.606 176.870 0.144 0.000 1.059 387 L CA 0.255 55.209 54.840 0.189 0.000 0.816 387 L CB 0.668 42.849 42.059 0.204 0.000 1.191 387 L HN 0.716 nan 8.230 nan 0.000 0.431 388 Q N 2.571 122.468 119.800 0.162 0.000 2.286 388 Q HA 0.509 4.849 4.340 0.000 0.000 0.250 388 Q C -0.776 175.322 176.000 0.163 0.000 1.021 388 Q CA -0.904 54.994 55.803 0.158 0.000 0.930 388 Q CB 0.751 29.558 28.738 0.115 0.000 1.266 388 Q HN 0.565 nan 8.270 nan 0.000 0.491 389 E N -0.093 120.188 120.200 0.135 0.000 2.502 389 E HA 0.123 4.473 4.350 0.000 0.000 0.261 389 E C 0.337 176.990 176.600 0.089 0.000 0.974 389 E CA 1.024 57.469 56.400 0.077 0.000 0.936 389 E CB -0.040 29.709 29.700 0.082 0.000 0.926 389 E HN 0.890 nan 8.360 nan 0.000 0.459 390 G N 2.670 111.475 108.800 0.009 0.000 2.179 390 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 390 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 390 G C 0.182 175.330 174.900 0.413 0.000 1.010 390 G CA 0.676 45.920 45.100 0.240 0.000 0.736 390 G HN 0.467 nan 8.290 nan 0.000 0.513 391 R N -1.435 119.234 120.500 0.282 0.000 2.832 391 R HA 0.792 5.132 4.340 0.000 0.000 0.271 391 R C -0.777 175.732 176.300 0.348 0.000 0.996 391 R CA -0.564 55.762 56.100 0.376 0.000 0.977 391 R CB 2.265 32.723 30.300 0.262 0.000 1.168 391 R HN 0.367 nan 8.270 nan 0.000 0.482 392 V N 3.854 123.969 119.914 0.335 0.000 2.656 392 V HA 0.583 4.703 4.120 0.000 0.000 0.307 392 V C -1.701 174.412 176.094 0.032 0.000 1.051 392 V CA -0.864 61.539 62.300 0.172 0.000 0.893 392 V CB 1.841 33.668 31.823 0.007 0.000 0.999 392 V HN 0.614 nan 8.190 nan 0.000 0.426 393 L N 7.562 128.752 121.223 -0.055 0.000 2.349 393 L HA 0.666 5.006 4.340 0.000 0.000 0.278 393 L C -0.785 175.936 176.870 -0.247 0.000 0.996 393 L CA 0.055 54.762 54.840 -0.220 0.000 0.825 393 L CB 1.494 43.401 42.059 -0.253 0.000 1.243 393 L HN 0.609 nan 8.230 nan 0.000 0.412 394 I N 5.834 126.191 120.570 -0.354 0.000 2.315 394 I HA 0.368 4.538 4.170 0.000 0.000 0.291 394 I C -0.681 175.239 176.117 -0.328 0.000 1.006 394 I CA -0.690 60.387 61.300 -0.371 0.000 1.265 394 I CB 1.600 39.282 38.000 -0.529 0.000 1.387 394 I HN 0.304 nan 8.210 nan 0.000 0.475 395 V N 8.980 128.737 119.914 -0.261 0.000 2.349 395 V HA 0.267 4.387 4.120 0.000 0.000 0.284 395 V C -1.909 174.013 176.094 -0.287 0.000 1.014 395 V CA -1.524 60.631 62.300 -0.242 0.000 0.826 395 V CB 1.342 33.091 31.823 -0.123 0.000 1.009 395 V HN 0.567 nan 8.190 nan 0.000 0.431 396 P HA -0.020 nan 4.420 nan 0.000 0.304 396 P C 0.936 178.105 177.300 -0.218 0.000 1.332 396 P CA 0.204 62.984 63.100 -0.533 0.000 0.807 396 P CB 0.612 31.612 31.700 -1.166 0.000 1.545 397 Q N -0.460 119.290 119.800 -0.082 0.000 1.940 397 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 397 Q C 1.306 177.418 176.000 0.187 0.000 0.977 397 Q CA 1.301 57.142 55.803 0.062 0.000 0.841 397 Q CB -0.387 28.392 28.738 0.069 0.000 0.901 397 Q HN 0.324 nan 8.270 nan 0.000 0.446 398 N N -0.424 118.430 118.700 0.257 0.000 2.370 398 N HA 0.072 4.812 4.740 0.000 0.000 0.198 398 N C -0.789 174.843 175.510 0.203 0.000 1.156 398 N CA -0.522 52.652 53.050 0.206 0.000 0.839 398 N CB 0.290 38.802 38.487 0.042 0.000 0.989 398 N HN 0.033 nan 8.380 nan 0.000 0.468 399 F N 1.174 121.119 119.950 -0.009 0.000 2.506 399 F HA 0.060 4.587 4.527 -0.000 0.000 0.351 399 F C 0.811 176.615 175.800 0.007 0.000 1.136 399 F CA -0.554 57.435 58.000 -0.018 0.000 1.298 399 F CB 0.441 39.428 39.000 -0.023 0.000 1.145 399 F HN -0.290 nan 8.300 nan 0.000 0.593 400 V N 4.174 124.179 119.914 0.151 0.000 2.394 400 V HA 0.478 4.598 4.120 0.000 0.000 0.282 400 V C -0.249 175.902 176.094 0.096 0.000 1.031 400 V CA -0.761 61.606 62.300 0.111 0.000 0.881 400 V CB 1.292 33.163 31.823 0.080 0.000 0.982 400 V HN 0.589 nan 8.190 nan 0.000 0.451 401 V N 1.993 121.931 119.914 0.041 0.000 2.850 401 V HA 1.057 5.177 4.120 0.000 0.000 0.315 401 V C 0.007 176.224 176.094 0.206 0.000 1.064 401 V CA -0.880 61.487 62.300 0.112 0.000 0.979 401 V CB 1.616 33.533 31.823 0.157 0.000 1.039 401 V HN 1.147 nan 8.190 nan 0.000 0.452 402 A N 1.327 124.246 122.820 0.166 0.000 2.532 402 A HA 0.937 5.257 4.320 0.000 0.000 0.296 402 A C -0.594 176.846 177.584 -0.239 0.000 1.058 402 A CA 0.015 52.074 52.037 0.037 0.000 0.729 402 A CB 1.288 20.287 19.000 -0.001 0.000 1.285 402 A HN 2.309 nan 8.150 nan 0.000 0.396 403 A N 1.961 124.347 122.820 -0.723 0.000 2.414 403 A HA 0.881 5.201 4.320 0.000 0.000 0.306 403 A C -0.423 176.785 177.584 -0.627 0.000 1.054 403 A CA -0.607 50.968 52.037 -0.770 0.000 0.724 403 A CB 1.343 19.660 19.000 -1.138 0.000 1.267 403 A HN 0.975 nan 8.150 nan 0.000 0.418 404 R N 2.042 122.294 120.500 -0.413 0.000 2.393 404 R HA 0.489 4.829 4.340 0.000 0.000 0.315 404 R C -0.390 175.739 176.300 -0.286 0.000 0.952 404 R CA -0.136 55.794 56.100 -0.284 0.000 0.842 404 R CB 1.403 31.584 30.300 -0.199 0.000 1.163 404 R HN 0.778 nan 8.270 nan 0.000 0.450 405 S N 2.541 118.117 115.700 -0.206 0.000 2.549 405 S HA 0.006 4.476 4.470 0.000 0.000 0.286 405 S C 0.479 175.010 174.600 -0.116 0.000 1.314 405 S CA 0.213 58.322 58.200 -0.152 0.000 1.062 405 S CB 0.886 64.093 63.200 0.012 0.000 0.865 405 S HN 0.774 nan 8.310 nan 0.000 0.498 406 Q N 1.946 121.679 119.800 -0.111 0.000 2.159 406 Q HA 0.323 4.663 4.340 0.000 0.000 0.217 406 Q C -0.643 175.353 176.000 -0.008 0.000 0.818 406 Q CA -0.182 55.581 55.803 -0.067 0.000 1.008 406 Q CB 0.939 29.626 28.738 -0.086 0.000 1.148 406 Q HN 0.591 nan 8.270 nan 0.000 0.491 407 S N -0.420 115.302 115.700 0.037 0.000 2.638 407 S HA 0.317 4.787 4.470 0.000 0.000 0.274 407 S C -1.489 173.158 174.600 0.079 0.000 1.157 407 S CA -0.795 57.446 58.200 0.068 0.000 0.826 407 S CB 1.684 64.949 63.200 0.108 0.000 1.139 407 S HN 0.015 nan 8.310 nan 0.000 0.474 408 D N 2.325 122.765 120.400 0.067 0.000 2.479 408 D HA 0.446 5.086 4.640 0.000 0.000 0.247 408 D C -1.032 175.310 176.300 0.070 0.000 1.119 408 D CA -0.225 53.812 54.000 0.062 0.000 0.922 408 D CB 0.311 41.137 40.800 0.043 0.000 1.014 408 D HN 0.267 nan 8.370 nan 0.000 0.510 409 N N 0.765 119.514 118.700 0.082 0.000 2.312 409 N HA 0.307 5.047 4.740 0.000 0.000 0.296 409 N C -0.859 174.734 175.510 0.138 0.000 1.193 409 N CA -0.610 52.502 53.050 0.103 0.000 0.773 409 N CB 1.451 39.983 38.487 0.075 0.000 1.435 409 N HN 0.158 nan 8.380 nan 0.000 0.484 410 F N 1.284 121.252 119.950 0.031 0.000 2.445 410 F HA 0.298 4.825 4.527 0.000 0.000 0.359 410 F C -0.064 175.756 175.800 0.033 0.000 1.101 410 F CA -0.215 57.814 58.000 0.049 0.000 1.177 410 F CB 0.443 39.481 39.000 0.063 0.000 1.110 410 F HN 0.289 nan 8.300 nan 0.000 0.522 411 E N 6.859 126.726 120.200 -0.555 0.000 2.222 411 E HA 0.343 4.693 4.350 0.000 0.000 0.267 411 E C -1.599 174.540 176.600 -0.767 0.000 0.884 411 E CA -0.829 55.193 56.400 -0.631 0.000 0.764 411 E CB 2.279 31.845 29.700 -0.223 0.000 1.169 411 E HN 0.667 nan 8.360 nan 0.000 0.413 412 Y N -1.531 118.337 120.300 -0.720 0.000 2.644 412 Y HA 0.696 5.246 4.550 0.000 0.000 0.338 412 Y C -1.277 174.420 175.900 -0.338 0.000 1.119 412 Y CA -1.347 56.455 58.100 -0.497 0.000 1.060 412 Y CB 0.865 39.051 38.460 -0.457 0.000 1.294 412 Y HN 0.159 nan 8.280 nan 0.000 0.472 413 V N 0.593 120.467 119.914 -0.067 0.000 2.483 413 V HA 0.627 4.747 4.120 0.000 0.000 0.297 413 V C -0.500 175.427 176.094 -0.279 0.000 1.027 413 V CA -0.748 61.338 62.300 -0.357 0.000 0.855 413 V CB 1.001 32.400 31.823 -0.707 0.000 0.995 413 V HN 0.839 nan 8.190 nan 0.000 0.424 414 S N 3.970 119.507 115.700 -0.271 0.000 2.456 414 S HA 0.742 5.212 4.470 0.000 0.000 0.316 414 S C -0.946 173.466 174.600 -0.313 0.000 1.089 414 S CA -0.369 57.730 58.200 -0.168 0.000 1.101 414 S CB 0.294 63.499 63.200 0.008 0.000 0.995 414 S HN 0.464 nan 8.310 nan 0.000 0.468 415 F N 5.021 124.964 119.950 -0.011 0.000 2.375 415 F HA 0.423 4.950 4.527 -0.000 0.000 0.362 415 F C 0.894 176.673 175.800 -0.034 0.000 1.129 415 F CA -0.672 57.311 58.000 -0.029 0.000 1.154 415 F CB 0.750 39.729 39.000 -0.035 0.000 1.205 415 F HN 0.219 nan 8.300 nan 0.000 0.513 416 K N 1.411 121.884 120.400 0.121 0.000 2.130 416 K HA 0.320 4.640 4.320 0.000 0.000 0.268 416 K C 0.284 176.917 176.600 0.054 0.000 0.983 416 K CA -0.433 55.889 56.287 0.058 0.000 0.893 416 K CB 1.320 33.831 32.500 0.019 0.000 1.066 416 K HN 0.536 nan 8.250 nan 0.000 0.450 417 T N 0.189 114.758 114.554 0.025 0.000 3.598 417 T HA 0.284 4.634 4.350 0.000 0.000 0.343 417 T C -0.094 174.606 174.700 0.000 0.000 1.697 417 T CA -0.688 61.418 62.100 0.009 0.000 1.247 417 T CB -0.605 68.261 68.868 -0.004 0.000 1.210 417 T HN 0.481 nan 8.240 nan 0.000 0.820 418 N N 1.798 120.498 118.700 -0.001 0.000 4.091 418 N HA -0.008 4.732 4.740 0.000 0.000 0.196 418 N C -0.222 175.279 175.510 -0.016 0.000 1.048 418 N CA -0.330 52.714 53.050 -0.010 0.000 1.120 418 N CB 1.542 40.025 38.487 -0.006 0.000 1.637 418 N HN 0.528 nan 8.380 nan 0.000 0.727 419 D N 0.259 120.643 120.400 -0.028 0.000 2.348 419 D HA -0.054 4.586 4.640 0.000 0.000 0.216 419 D C 0.010 176.289 176.300 -0.036 0.000 0.970 419 D CA 0.751 54.726 54.000 -0.042 0.000 0.889 419 D CB 0.103 40.870 40.800 -0.055 0.000 0.912 419 D HN 0.495 nan 8.370 nan 0.000 0.524 420 T N -0.450 114.089 114.554 -0.026 0.000 3.418 420 T HA 0.324 4.674 4.350 0.000 0.000 0.315 420 T C -2.828 171.862 174.700 -0.018 0.000 1.447 420 T CA -1.519 60.568 62.100 -0.022 0.000 1.641 420 T CB 1.542 70.399 68.868 -0.019 0.000 0.904 420 T HN -0.086 nan 8.240 nan 0.000 0.640 421 P HA 0.365 nan 4.420 nan 0.000 0.276 421 P C -0.598 176.689 177.300 -0.022 0.000 1.230 421 P CA -0.451 62.640 63.100 -0.015 0.000 0.776 421 P CB 0.948 32.639 31.700 -0.015 0.000 0.888 422 M N 4.265 123.853 119.600 -0.020 0.000 2.268 422 M HA 0.469 4.949 4.480 0.000 0.000 0.344 422 M C 0.405 176.668 176.300 -0.061 0.000 1.106 422 M CA -0.880 54.400 55.300 -0.034 0.000 1.010 422 M CB 1.572 34.158 32.600 -0.023 0.000 1.649 422 M HN 0.310 nan 8.290 nan 0.000 0.443 423 I N -0.641 119.885 120.570 -0.074 0.000 2.603 423 I HA 0.959 5.129 4.170 0.000 0.000 0.300 423 I C -0.136 175.869 176.117 -0.188 0.000 1.017 423 I CA -0.684 60.554 61.300 -0.103 0.000 1.098 423 I CB 2.079 40.103 38.000 0.039 0.000 1.279 423 I HN 0.685 nan 8.210 nan 0.000 0.437 424 G N 2.773 111.312 108.800 -0.435 0.000 2.660 424 G HA2 0.446 4.406 3.960 0.000 0.000 0.305 424 G HA3 0.446 4.406 3.960 0.000 0.000 0.305 424 G C -0.614 174.157 174.900 -0.214 0.000 1.329 424 G CA -0.390 44.420 45.100 -0.484 0.000 1.000 424 G HN 0.728 nan 8.290 nan 0.000 0.514 425 T N 1.943 116.497 114.554 0.001 0.000 2.869 425 T HA 0.246 4.596 4.350 0.000 0.000 0.295 425 T C 0.969 175.744 174.700 0.125 0.000 0.987 425 T CA -0.358 61.806 62.100 0.108 0.000 1.109 425 T CB 0.795 69.722 68.868 0.098 0.000 0.932 425 T HN 0.159 nan 8.240 nan 0.000 0.518 426 L N 4.250 125.566 121.223 0.156 0.000 2.554 426 L HA 0.560 4.900 4.340 0.000 0.000 0.225 426 L C 0.813 177.735 176.870 0.086 0.000 1.104 426 L CA 0.407 55.336 54.840 0.148 0.000 0.866 426 L CB -0.180 41.987 42.059 0.180 0.000 1.047 426 L HN 0.795 nan 8.230 nan 0.000 0.468 427 A N -1.571 121.285 122.820 0.060 0.000 2.429 427 A HA 0.779 5.099 4.320 0.000 0.000 0.289 427 A C -0.172 177.428 177.584 0.027 0.000 1.043 427 A CA 0.152 52.204 52.037 0.025 0.000 0.722 427 A CB 0.995 20.001 19.000 0.009 0.000 1.243 427 A HN 0.211 nan 8.150 nan 0.000 0.415 428 G N -0.536 108.279 108.800 0.026 0.000 2.336 428 G HA2 0.586 4.546 3.960 0.000 0.000 0.300 428 G HA3 0.586 4.546 3.960 0.000 0.000 0.300 428 G C 0.541 175.458 174.900 0.029 0.000 1.375 428 G CA 0.150 45.274 45.100 0.041 0.000 0.885 428 G HN 1.796 nan 8.290 nan 0.000 0.599 429 A N -0.072 122.768 122.820 0.035 0.000 1.972 429 A HA -0.005 4.316 4.320 0.000 0.000 0.219 429 A C 2.002 179.599 177.584 0.021 0.000 1.169 429 A CA 2.421 54.465 52.037 0.012 0.000 0.635 429 A CB -0.485 18.524 19.000 0.015 0.000 0.810 429 A HN 1.170 nan 8.150 nan 0.000 0.446 430 N N 0.261 118.985 118.700 0.040 0.000 2.356 430 N HA -0.023 4.717 4.740 0.000 0.000 0.178 430 N C 0.776 176.312 175.510 0.043 0.000 1.075 430 N CA 0.768 53.842 53.050 0.040 0.000 0.889 430 N CB -1.026 37.490 38.487 0.049 0.000 0.999 430 N HN 0.422 nan 8.380 nan 0.000 0.464 431 S N 0.647 116.376 115.700 0.048 0.000 2.513 431 S HA -0.142 4.328 4.470 0.000 0.000 0.288 431 S C 1.384 176.024 174.600 0.067 0.000 1.300 431 S CA -0.311 57.924 58.200 0.059 0.000 1.027 431 S CB 0.346 63.578 63.200 0.054 0.000 0.780 431 S HN 0.103 nan 8.310 nan 0.000 0.492 432 L N 1.876 123.154 121.223 0.092 0.000 2.017 432 L HA -0.035 4.305 4.340 0.000 0.000 0.208 432 L C 2.498 179.433 176.870 0.109 0.000 1.073 432 L CA 1.628 56.535 54.840 0.112 0.000 0.745 432 L CB -1.012 41.145 42.059 0.164 0.000 0.894 432 L HN 0.783 nan 8.230 nan 0.000 0.432 433 L N -1.121 120.170 121.223 0.114 0.000 2.083 433 L HA -0.246 4.094 4.340 0.000 0.000 0.209 433 L C 2.184 179.100 176.870 0.077 0.000 1.083 433 L CA 1.382 56.292 54.840 0.118 0.000 0.752 433 L CB -0.839 41.270 42.059 0.084 0.000 0.899 433 L HN 0.459 nan 8.230 nan 0.000 0.433 434 N N 0.157 118.889 118.700 0.052 0.000 2.272 434 N HA -0.156 4.584 4.740 0.000 0.000 0.185 434 N C 1.706 177.239 175.510 0.040 0.000 1.014 434 N CA 1.127 54.198 53.050 0.035 0.000 0.870 434 N CB 0.091 38.593 38.487 0.025 0.000 0.975 434 N HN 0.333 nan 8.380 nan 0.000 0.433 435 A N 0.710 123.560 122.820 0.051 0.000 2.132 435 A HA 0.136 4.456 4.320 0.000 0.000 0.213 435 A C 0.945 178.559 177.584 0.051 0.000 1.154 435 A CA -0.012 52.053 52.037 0.047 0.000 0.753 435 A CB 0.046 19.076 19.000 0.049 0.000 0.826 435 A HN 0.110 nan 8.150 nan 0.000 0.469 436 L N 1.279 122.542 121.223 0.066 0.000 2.410 436 L HA 0.199 4.539 4.340 0.000 0.000 0.273 436 L C -2.267 174.640 176.870 0.062 0.000 1.152 436 L CA -1.879 53.003 54.840 0.071 0.000 0.855 436 L CB 0.374 42.496 42.059 0.104 0.000 1.129 436 L HN 0.041 nan 8.230 nan 0.000 0.463 437 P HA -0.105 nan 4.420 nan 0.000 0.266 437 P C 0.546 177.880 177.300 0.057 0.000 1.186 437 P CA 0.239 63.368 63.100 0.049 0.000 0.767 437 P CB 0.554 32.282 31.700 0.048 0.000 0.820 438 E N 1.903 122.128 120.200 0.042 0.000 2.118 438 E HA -0.281 4.069 4.350 0.000 0.000 0.195 438 E C 1.552 178.173 176.600 0.036 0.000 0.992 438 E CA 1.258 57.678 56.400 0.035 0.000 0.804 438 E CB 0.050 29.761 29.700 0.018 0.000 0.741 438 E HN 0.534 nan 8.360 nan 0.000 0.458 439 E N -0.254 119.974 120.200 0.046 0.000 2.107 439 E HA -0.148 4.202 4.350 0.000 0.000 0.191 439 E C 2.161 178.831 176.600 0.117 0.000 0.982 439 E CA 1.246 57.684 56.400 0.063 0.000 0.809 439 E CB 0.193 29.950 29.700 0.095 0.000 0.756 439 E HN 0.304 nan 8.360 nan 0.000 0.459 440 V N -0.567 119.416 119.914 0.115 0.000 2.591 440 V HA -0.075 4.045 4.120 0.000 0.000 0.249 440 V C 2.164 178.326 176.094 0.113 0.000 1.053 440 V CA 1.278 63.653 62.300 0.124 0.000 1.068 440 V CB -0.385 31.485 31.823 0.079 0.000 0.689 440 V HN 0.313 nan 8.190 nan 0.000 0.462 441 I N -0.087 120.565 120.570 0.137 0.000 2.830 441 I HA -0.160 4.010 4.170 0.000 0.000 0.263 441 I C 2.464 178.730 176.117 0.248 0.000 1.230 441 I CA 1.231 62.694 61.300 0.273 0.000 1.480 441 I CB 0.007 38.156 38.000 0.248 0.000 1.095 441 I HN 0.407 nan 8.210 nan 0.000 0.455 442 Q N -0.162 119.672 119.800 0.057 0.000 2.020 442 Q HA -0.208 4.132 4.340 0.000 0.000 0.198 442 Q C 1.909 177.822 176.000 -0.145 0.000 0.974 442 Q CA 1.936 57.686 55.803 -0.088 0.000 0.829 442 Q CB -0.193 28.372 28.738 -0.289 0.000 0.894 442 Q HN 0.646 nan 8.270 nan 0.000 0.433 443 H N -0.819 118.277 119.070 0.043 0.000 2.495 443 H HA -0.053 4.503 4.556 -0.000 0.000 0.287 443 H C 2.301 177.602 175.328 -0.046 0.000 1.033 443 H CA 1.585 57.635 56.048 0.003 0.000 1.307 443 H CB 0.177 29.934 29.762 -0.009 0.000 1.401 443 H HN 0.347 nan 8.280 nan 0.000 0.555 444 T N -2.198 112.337 114.554 -0.032 0.000 3.035 444 T HA -0.060 4.290 4.350 0.000 0.000 0.259 444 T C 1.104 175.592 174.700 -0.353 0.000 1.078 444 T CA 0.543 62.486 62.100 -0.261 0.000 1.132 444 T CB -0.110 68.459 68.868 -0.499 0.000 0.900 444 T HN 0.165 nan 8.240 nan 0.000 0.480 445 F N 1.548 121.500 119.950 0.004 0.000 2.664 445 F HA 0.439 4.966 4.527 -0.000 0.000 0.303 445 F C 0.835 176.624 175.800 -0.018 0.000 1.092 445 F CA -1.165 56.830 58.000 -0.008 0.000 1.305 445 F CB -0.854 38.138 39.000 -0.013 0.000 1.054 445 F HN 0.150 nan 8.300 nan 0.000 0.565 446 N N 1.732 120.499 118.700 0.111 0.000 2.688 446 N HA -0.210 4.530 4.740 0.000 0.000 0.258 446 N C -1.257 174.276 175.510 0.038 0.000 1.016 446 N CA 0.292 53.374 53.050 0.053 0.000 0.747 446 N CB -0.931 37.587 38.487 0.052 0.000 0.895 446 N HN 0.300 nan 8.380 nan 0.000 0.543 447 L N 0.154 121.386 121.223 0.015 0.000 2.341 447 L HA 0.495 4.835 4.340 0.000 0.000 0.267 447 L C 0.583 177.422 176.870 -0.052 0.000 1.009 447 L CA -1.111 53.726 54.840 -0.006 0.000 0.819 447 L CB 1.756 43.822 42.059 0.011 0.000 1.323 447 L HN 0.073 nan 8.230 nan 0.000 0.425 448 K N 0.201 120.578 120.400 -0.038 0.000 2.144 448 K HA 0.183 4.503 4.320 0.000 0.000 0.270 448 K C 0.851 177.426 176.600 -0.041 0.000 1.005 448 K CA -0.267 55.994 56.287 -0.042 0.000 0.932 448 K CB 1.689 34.173 32.500 -0.027 0.000 1.021 448 K HN 0.605 nan 8.250 nan 0.000 0.462 449 S N 1.480 117.155 115.700 -0.041 0.000 2.393 449 S HA -0.294 4.176 4.470 0.000 0.000 0.235 449 S C 1.845 176.430 174.600 -0.025 0.000 1.061 449 S CA 1.894 60.076 58.200 -0.030 0.000 1.129 449 S CB -0.108 63.080 63.200 -0.020 0.000 1.011 449 S HN 0.683 nan 8.310 nan 0.000 0.436 450 Q N 0.183 119.969 119.800 -0.023 0.000 2.170 450 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 450 Q C 2.176 178.159 176.000 -0.028 0.000 0.976 450 Q CA 1.635 57.424 55.803 -0.023 0.000 0.858 450 Q CB -0.297 28.430 28.738 -0.019 0.000 0.907 450 Q HN 0.743 nan 8.270 nan 0.000 0.433 451 Q N -0.864 118.917 119.800 -0.031 0.000 2.172 451 Q HA -0.025 4.315 4.340 0.000 0.000 0.200 451 Q C 1.965 177.936 176.000 -0.049 0.000 0.964 451 Q CA 0.991 56.771 55.803 -0.039 0.000 0.855 451 Q CB 0.017 28.733 28.738 -0.037 0.000 0.918 451 Q HN 0.414 nan 8.270 nan 0.000 0.444 452 A N 1.207 124.004 122.820 -0.038 0.000 1.930 452 A HA -0.152 4.168 4.320 0.000 0.000 0.217 452 A C 1.974 179.536 177.584 -0.036 0.000 1.175 452 A CA 0.958 52.975 52.037 -0.034 0.000 0.627 452 A CB -0.279 18.715 19.000 -0.011 0.000 0.815 452 A HN 0.174 nan 8.150 nan 0.000 0.443 453 R N -0.859 119.623 120.500 -0.030 0.000 2.120 453 R HA -0.132 4.208 4.340 0.000 0.000 0.234 453 R C 2.398 178.675 176.300 -0.039 0.000 1.123 453 R CA 1.456 57.539 56.100 -0.029 0.000 0.975 453 R CB -0.249 30.036 30.300 -0.024 0.000 0.866 453 R HN 0.675 nan 8.270 nan 0.000 0.446 454 Q N 0.339 120.112 119.800 -0.045 0.000 2.170 454 Q HA -0.120 4.220 4.340 0.000 0.000 0.203 454 Q C 1.976 177.938 176.000 -0.064 0.000 0.976 454 Q CA 1.151 56.923 55.803 -0.051 0.000 0.858 454 Q CB 0.091 28.798 28.738 -0.051 0.000 0.907 454 Q HN 0.394 nan 8.270 nan 0.000 0.433 455 I N 0.015 120.537 120.570 -0.080 0.000 2.406 455 I HA -0.228 3.942 4.170 0.000 0.000 0.249 455 I C 2.034 178.109 176.117 -0.070 0.000 1.122 455 I CA 0.938 62.178 61.300 -0.101 0.000 1.431 455 I CB -0.097 37.804 38.000 -0.164 0.000 1.087 455 I HN 0.062 nan 8.210 nan 0.000 0.424 456 K N 0.503 120.872 120.400 -0.052 0.000 2.288 456 K HA -0.063 4.257 4.320 0.000 0.000 0.201 456 K C 1.186 177.763 176.600 -0.039 0.000 1.048 456 K CA 0.925 57.192 56.287 -0.033 0.000 0.956 456 K CB 0.083 32.572 32.500 -0.019 0.000 0.746 456 K HN 0.335 nan 8.250 nan 0.000 0.461 457 N N -0.431 118.240 118.700 -0.048 0.000 2.297 457 N HA 0.010 4.750 4.740 0.000 0.000 0.208 457 N C 0.954 176.421 175.510 -0.072 0.000 1.176 457 N CA 0.090 53.106 53.050 -0.058 0.000 0.882 457 N CB 0.034 38.489 38.487 -0.052 0.000 1.134 457 N HN 0.007 nan 8.380 nan 0.000 0.489 458 N N 1.761 120.423 118.700 -0.063 0.000 2.037 458 N HA -0.158 4.582 4.740 0.000 0.000 0.196 458 N C 0.569 176.034 175.510 -0.075 0.000 1.034 458 N CA 1.182 54.195 53.050 -0.062 0.000 0.861 458 N CB -0.627 37.831 38.487 -0.048 0.000 1.039 458 N HN 0.272 nan 8.380 nan 0.000 0.427 459 N N 1.253 119.914 118.700 -0.064 0.000 2.415 459 N HA 0.120 4.860 4.740 0.000 0.000 0.246 459 N C -2.271 173.154 175.510 -0.141 0.000 1.078 459 N CA -1.735 51.281 53.050 -0.057 0.000 0.942 459 N CB 1.034 39.524 38.487 0.006 0.000 1.140 459 N HN 0.114 nan 8.380 nan 0.000 0.501 460 P HA 0.202 nan 4.420 nan 0.000 0.266 460 P C -0.863 176.145 177.300 -0.485 0.000 1.381 460 P CA -0.101 62.740 63.100 -0.432 0.000 0.940 460 P CB -0.097 31.296 31.700 -0.513 0.000 1.435 461 F N 0.648 120.597 119.950 -0.002 0.000 2.425 461 F HA 0.452 4.979 4.527 -0.000 0.000 0.331 461 F C 1.099 176.914 175.800 0.025 0.000 1.085 461 F CA -1.254 56.751 58.000 0.008 0.000 1.028 461 F CB 1.088 40.089 39.000 0.001 0.000 1.177 461 F HN -0.369 nan 8.300 nan 0.000 0.487 462 K N 2.970 123.524 120.400 0.258 0.000 2.258 462 K HA 0.165 4.485 4.320 0.000 0.000 0.284 462 K C 0.676 177.430 176.600 0.257 0.000 1.051 462 K CA -0.154 56.250 56.287 0.194 0.000 0.923 462 K CB 0.058 32.649 32.500 0.151 0.000 1.046 462 K HN 0.673 nan 8.250 nan 0.000 0.474 463 F N 2.352 122.322 119.950 0.033 0.000 2.595 463 F HA -0.418 4.109 4.527 0.000 0.000 0.647 463 F C -0.427 175.401 175.800 0.047 0.000 0.489 463 F CA 1.649 59.645 58.000 -0.007 0.000 0.686 463 F CB -0.840 38.121 39.000 -0.066 0.000 1.598 463 F HN 0.499 nan 8.300 nan 0.000 0.257 464 L N 0.731 122.063 121.223 0.182 0.000 2.282 464 L HA 0.591 4.931 4.340 0.000 0.000 0.288 464 L C -0.478 176.383 176.870 -0.015 0.000 1.033 464 L CA -0.424 54.467 54.840 0.084 0.000 0.807 464 L CB 1.393 43.544 42.059 0.153 0.000 1.209 464 L HN 0.083 nan 8.230 nan 0.000 0.423 465 V N 7.091 126.978 119.914 -0.046 0.000 2.495 465 V HA 0.647 4.767 4.120 0.000 0.000 0.298 465 V C -2.279 173.737 176.094 -0.129 0.000 1.031 465 V CA -2.224 60.042 62.300 -0.057 0.000 0.871 465 V CB 2.089 33.928 31.823 0.025 0.000 0.988 465 V HN 0.631 nan 8.190 nan 0.000 0.432 466 P HA 0.157 nan 4.420 nan 0.000 0.271 466 P C -2.683 174.566 177.300 -0.084 0.000 1.228 466 P CA -0.447 62.544 63.100 -0.182 0.000 0.797 466 P CB -0.306 31.263 31.700 -0.218 0.000 0.914 467 P HA 0.007 nan 4.420 nan 0.000 0.269 467 P C 0.705 177.989 177.300 -0.027 0.000 1.209 467 P CA 0.136 63.209 63.100 -0.043 0.000 0.776 467 P CB 0.206 31.883 31.700 -0.038 0.000 0.876 468 Q N 1.428 121.214 119.800 -0.024 0.000 2.443 468 Q HA -0.210 4.130 4.340 0.000 0.000 0.213 468 Q C -0.466 175.530 176.000 -0.007 0.000 0.982 468 Q CA 0.860 56.654 55.803 -0.014 0.000 0.894 468 Q CB -0.347 28.379 28.738 -0.021 0.000 0.947 468 Q HN 0.391 nan 8.270 nan 0.000 0.480 469 E N -0.257 119.937 120.200 -0.010 0.000 4.220 469 E HA -0.118 4.232 4.350 0.000 0.000 0.160 469 E C -1.486 175.110 176.600 -0.008 0.000 1.630 469 E CA 0.626 57.022 56.400 -0.006 0.000 0.960 469 E CB -1.014 28.687 29.700 0.002 0.000 1.061 469 E HN 0.243 nan 8.360 nan 0.000 0.360 470 S N 0.000 115.694 115.700 -0.011 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 -0.011 0.000 1.107 470 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517