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 3b5u_1_N DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HRKCF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.271 176.300 -0.048 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 2 E N 1.559 121.722 120.200 -0.061 0.000 2.324 2 E HA -0.232 4.118 4.350 0.001 0.000 0.205 2 E C 0.978 177.499 176.600 -0.132 0.000 1.031 2 E CA 1.723 58.067 56.400 -0.093 0.000 0.836 2 E CB -0.026 29.629 29.700 -0.076 0.000 0.742 2 E HN 0.471 nan 8.360 nan 0.000 0.491 3 D N 0.063 120.391 120.400 -0.120 0.000 3.208 3 D HA -0.085 4.555 4.640 0.001 0.000 0.281 3 D C 1.787 178.001 176.300 -0.142 0.000 1.328 3 D CA 0.625 54.512 54.000 -0.189 0.000 1.102 3 D CB 0.188 40.880 40.800 -0.180 0.000 1.267 3 D HN 0.162 nan 8.370 nan 0.000 0.405 4 E N 1.044 121.213 120.200 -0.051 0.000 2.208 4 E HA -0.106 4.245 4.350 0.001 0.000 0.193 4 E C 1.473 178.096 176.600 0.040 0.000 0.988 4 E CA 1.522 57.929 56.400 0.013 0.000 0.828 4 E CB -0.454 29.277 29.700 0.052 0.000 0.763 4 E HN 0.325 nan 8.360 nan 0.000 0.478 5 T N -2.272 112.308 114.554 0.043 0.000 3.040 5 T HA 0.096 4.446 4.350 0.001 0.000 0.266 5 T C 1.616 176.444 174.700 0.214 0.000 1.005 5 T CA 0.477 62.636 62.100 0.100 0.000 0.906 5 T CB -0.130 68.767 68.868 0.048 0.000 1.082 5 T HN 0.198 nan 8.240 nan 0.000 0.531 6 T N 0.536 115.182 114.554 0.155 0.000 2.995 6 T HA 0.347 4.697 4.350 0.001 0.000 0.269 6 T C 1.230 176.100 174.700 0.284 0.000 1.091 6 T CA 0.319 62.592 62.100 0.288 0.000 1.128 6 T CB -0.670 68.172 68.868 -0.043 0.000 0.891 6 T HN 0.609 nan 8.240 nan 0.000 0.492 7 A N 1.584 124.429 122.820 0.042 0.000 2.565 7 A HA 0.502 4.823 4.320 0.001 0.000 0.237 7 A C 0.169 177.769 177.584 0.027 0.000 1.053 7 A CA -0.138 51.854 52.037 -0.076 0.000 0.755 7 A CB -0.301 18.642 19.000 -0.094 0.000 0.980 7 A HN 0.606 nan 8.150 nan 0.000 0.506 8 L N 2.294 123.473 121.223 -0.073 0.000 2.334 8 L HA 0.683 5.024 4.340 0.001 0.000 0.272 8 L C -0.557 176.293 176.870 -0.033 0.000 1.020 8 L CA -0.897 53.831 54.840 -0.187 0.000 0.812 8 L CB 1.886 43.751 42.059 -0.324 0.000 1.264 8 L HN 0.430 nan 8.230 nan 0.000 0.439 9 V N 0.641 120.554 119.914 -0.002 0.000 2.686 9 V HA 0.322 4.443 4.120 0.001 0.000 0.306 9 V C -0.963 175.259 176.094 0.214 0.000 1.065 9 V CA -0.593 61.708 62.300 0.001 0.000 0.894 9 V CB 1.980 33.572 31.823 -0.385 0.000 1.004 9 V HN 0.884 nan 8.190 nan 0.000 0.424 10 C N 3.796 123.171 119.300 0.124 0.000 3.287 10 C HA 0.427 4.887 4.460 0.001 0.000 0.260 10 C C -0.211 174.872 174.990 0.154 0.000 1.133 10 C CA -0.757 58.333 59.018 0.120 0.000 1.402 10 C CB -0.693 26.983 27.740 -0.107 0.000 1.832 10 C HN 1.025 nan 8.230 nan 0.000 0.509 11 D N 3.532 124.102 120.400 0.283 0.000 2.342 11 D HA 0.066 4.706 4.640 0.001 0.000 0.260 11 D C 0.294 176.677 176.300 0.138 0.000 1.278 11 D CA 0.610 54.740 54.000 0.217 0.000 0.910 11 D CB 0.581 41.554 40.800 0.290 0.000 1.079 11 D HN 0.557 nan 8.370 nan 0.000 0.496 12 N N 3.701 122.488 118.700 0.146 0.000 2.421 12 N HA 0.218 4.959 4.740 0.001 0.000 0.260 12 N C 0.247 175.797 175.510 0.067 0.000 1.173 12 N CA -0.081 53.042 53.050 0.122 0.000 0.960 12 N CB 1.231 39.844 38.487 0.210 0.000 1.273 12 N HN 0.464 nan 8.380 nan 0.000 0.497 13 G N -0.137 108.678 108.800 0.025 0.000 2.462 13 G HA2 0.153 4.113 3.960 0.001 0.000 0.319 13 G HA3 0.153 4.113 3.960 0.001 0.000 0.319 13 G C 0.661 175.557 174.900 -0.006 0.000 1.171 13 G CA -0.641 44.469 45.100 0.017 0.000 0.920 13 G HN 0.396 nan 8.290 nan 0.000 0.499 14 S N -0.712 114.985 115.700 -0.004 0.000 2.889 14 S HA 0.271 4.742 4.470 0.001 0.000 0.235 14 S C 1.377 175.969 174.600 -0.014 0.000 0.978 14 S CA 0.506 58.694 58.200 -0.020 0.000 1.010 14 S CB -0.178 62.999 63.200 -0.038 0.000 0.799 14 S HN 1.482 nan 8.310 nan 0.000 0.534 15 G N -0.035 108.764 108.800 -0.001 0.000 4.081 15 G HA2 0.124 4.085 3.960 0.001 0.000 0.192 15 G HA3 0.124 4.085 3.960 0.001 0.000 0.192 15 G C -0.394 174.493 174.900 -0.020 0.000 0.917 15 G CA -0.527 44.595 45.100 0.037 0.000 0.915 15 G HN 0.288 nan 8.290 nan 0.000 0.330 16 L N 2.333 123.529 121.223 -0.045 0.000 2.322 16 L HA 0.742 5.083 4.340 0.001 0.000 0.279 16 L C 0.199 176.982 176.870 -0.145 0.000 1.036 16 L CA -0.743 54.046 54.840 -0.086 0.000 0.807 16 L CB 1.454 43.495 42.059 -0.030 0.000 1.226 16 L HN 0.005 nan 8.230 nan 0.000 0.433 17 V N 2.941 122.665 119.914 -0.316 0.000 2.539 17 V HA 0.428 4.549 4.120 0.001 0.000 0.292 17 V C -0.017 175.960 176.094 -0.195 0.000 1.045 17 V CA -0.813 61.289 62.300 -0.329 0.000 0.945 17 V CB 1.933 33.300 31.823 -0.758 0.000 0.993 17 V HN 0.650 nan 8.190 nan 0.000 0.464 18 K N 2.853 123.204 120.400 -0.082 0.000 2.502 18 K HA 0.811 5.132 4.320 0.001 0.000 0.254 18 K C -0.650 175.861 176.600 -0.148 0.000 0.947 18 K CA -0.086 56.112 56.287 -0.148 0.000 0.834 18 K CB 2.060 34.536 32.500 -0.041 0.000 1.112 18 K HN 0.901 nan 8.250 nan 0.000 0.427 19 A N 1.786 124.447 122.820 -0.265 0.000 2.532 19 A HA 0.982 5.303 4.320 0.001 0.000 0.290 19 A C -0.393 177.168 177.584 -0.040 0.000 1.143 19 A CA -0.223 51.802 52.037 -0.019 0.000 0.728 19 A CB 1.815 20.801 19.000 -0.024 0.000 1.317 19 A HN 0.769 nan 8.150 nan 0.000 0.414 20 G N -1.147 107.774 108.800 0.201 0.000 2.455 20 G HA2 0.474 4.435 3.960 0.001 0.000 0.223 20 G HA3 0.474 4.435 3.960 0.001 0.000 0.223 20 G C -1.260 173.716 174.900 0.127 0.000 1.226 20 G CA -0.507 44.730 45.100 0.229 0.000 0.948 20 G HN 0.733 nan 8.290 nan 0.000 0.478 21 F N 0.893 121.004 119.950 0.268 0.000 2.585 21 F HA 0.759 5.287 4.527 0.001 0.000 0.350 21 F C 0.929 176.797 175.800 0.115 0.000 1.074 21 F CA -0.171 57.915 58.000 0.144 0.000 1.032 21 F CB 1.892 40.941 39.000 0.082 0.000 1.330 21 F HN 0.629 nan 8.300 nan 0.000 0.495 22 A N 0.212 123.182 122.820 0.250 0.000 2.328 22 A HA 0.550 4.870 4.320 0.001 0.000 0.284 22 A C 0.723 178.385 177.584 0.130 0.000 1.160 22 A CA 0.549 52.644 52.037 0.097 0.000 0.818 22 A CB -0.309 18.746 19.000 0.090 0.000 1.087 22 A HN 1.292 nan 8.150 nan 0.000 0.504 23 G N 2.195 111.042 108.800 0.079 0.000 2.541 23 G HA2 -0.157 3.804 3.960 0.001 0.000 0.201 23 G HA3 -0.157 3.804 3.960 0.001 0.000 0.201 23 G C -0.217 174.746 174.900 0.106 0.000 1.026 23 G CA -0.010 45.133 45.100 0.072 0.000 0.687 23 G HN 0.739 nan 8.290 nan 0.000 0.492 24 D N 2.288 122.812 120.400 0.206 0.000 2.434 24 D HA 0.352 4.992 4.640 0.001 0.000 0.252 24 D C 1.094 177.586 176.300 0.320 0.000 1.185 24 D CA 0.092 54.259 54.000 0.277 0.000 0.886 24 D CB 0.859 41.933 40.800 0.457 0.000 1.148 24 D HN 0.298 nan 8.370 nan 0.000 0.483 25 D N 1.247 121.763 120.400 0.193 0.000 2.144 25 D HA -0.066 4.574 4.640 0.001 0.000 0.200 25 D C 0.443 176.880 176.300 0.228 0.000 0.978 25 D CA 0.829 54.938 54.000 0.183 0.000 0.833 25 D CB 0.307 41.163 40.800 0.093 0.000 0.961 25 D HN 0.397 nan 8.370 nan 0.000 0.470 26 A N 1.572 124.448 122.820 0.093 0.000 2.355 26 A HA 0.483 4.804 4.320 0.001 0.000 0.317 26 A C -2.505 174.775 177.584 -0.506 0.000 1.094 26 A CA -1.448 50.494 52.037 -0.159 0.000 0.764 26 A CB 1.512 20.424 19.000 -0.148 0.000 1.230 26 A HN -0.177 nan 8.150 nan 0.000 0.448 27 P HA 0.084 nan 4.420 nan 0.000 0.265 27 P C 0.175 177.043 177.300 -0.721 0.000 1.193 27 P CA 0.059 62.244 63.100 -1.525 0.000 0.765 27 P CB 1.164 31.791 31.700 -1.788 0.000 0.823 28 R N 3.610 123.837 120.500 -0.456 0.000 2.057 28 R HA 0.149 4.490 4.340 0.001 0.000 0.224 28 R C 0.631 176.835 176.300 -0.159 0.000 1.136 28 R CA 1.319 57.313 56.100 -0.176 0.000 0.968 28 R CB -0.594 29.727 30.300 0.036 0.000 0.863 28 R HN 0.619 nan 8.270 nan 0.000 0.433 29 A N 0.215 122.941 122.820 -0.157 0.000 2.317 29 A HA 0.652 4.972 4.320 0.001 0.000 0.327 29 A C -1.248 176.321 177.584 -0.025 0.000 1.178 29 A CA -0.595 51.413 52.037 -0.048 0.000 0.817 29 A CB 1.595 20.604 19.000 0.014 0.000 1.189 29 A HN 0.064 nan 8.150 nan 0.000 0.489 30 V N 2.631 122.598 119.914 0.087 0.000 2.760 30 V HA 0.760 4.880 4.120 0.001 0.000 0.309 30 V C -0.966 175.314 176.094 0.311 0.000 1.077 30 V CA -0.403 61.954 62.300 0.095 0.000 0.910 30 V CB 1.249 33.097 31.823 0.043 0.000 1.008 30 V HN 1.029 nan 8.190 nan 0.000 0.424 31 F N 3.362 123.333 119.950 0.035 0.000 2.665 31 F HA 0.809 5.337 4.527 0.001 0.000 0.308 31 F C -3.087 172.732 175.800 0.032 0.000 1.112 31 F CA -2.379 55.650 58.000 0.048 0.000 0.972 31 F CB 1.719 40.777 39.000 0.096 0.000 1.295 31 F HN 0.296 nan 8.300 nan 0.000 0.440 32 P HA 0.072 nan 4.420 nan 0.000 0.268 32 P C -0.655 176.654 177.300 0.015 0.000 1.205 32 P CA -0.124 62.992 63.100 0.026 0.000 0.771 32 P CB 1.262 32.989 31.700 0.046 0.000 0.858 33 S N 3.605 119.252 115.700 -0.088 0.000 3.036 33 S HA 0.345 4.815 4.470 0.001 0.000 0.301 33 S C 0.258 174.774 174.600 -0.140 0.000 1.205 33 S CA -0.274 57.861 58.200 -0.109 0.000 0.999 33 S CB -0.692 62.423 63.200 -0.142 0.000 1.337 33 S HN 0.262 nan 8.310 nan 0.000 0.515 34 I N 3.001 123.516 120.570 -0.091 0.000 2.548 34 I HA 0.348 4.518 4.170 0.001 0.000 0.287 34 I C -0.526 175.533 176.117 -0.097 0.000 1.103 34 I CA -0.646 60.549 61.300 -0.174 0.000 1.049 34 I CB 1.787 39.676 38.000 -0.185 0.000 1.232 34 I HN 0.142 nan 8.210 nan 0.000 0.429 35 V N 4.636 124.490 119.914 -0.100 0.000 2.459 35 V HA 0.775 4.896 4.120 0.001 0.000 0.295 35 V C 0.622 176.700 176.094 -0.027 0.000 1.029 35 V CA -0.497 61.766 62.300 -0.061 0.000 0.874 35 V CB 1.877 33.665 31.823 -0.059 0.000 0.985 35 V HN 0.904 nan 8.190 nan 0.000 0.438 36 G N 4.037 112.865 108.800 0.047 0.000 2.389 36 G HA2 0.776 4.736 3.960 0.001 0.000 0.328 36 G HA3 0.776 4.736 3.960 0.001 0.000 0.328 36 G C -0.735 174.266 174.900 0.169 0.000 1.133 36 G CA -0.676 44.495 45.100 0.118 0.000 0.891 36 G HN 0.632 nan 8.290 nan 0.000 0.485 37 R N 0.752 121.333 120.500 0.136 0.000 2.740 37 R HA 0.478 4.818 4.340 0.001 0.000 0.273 37 R C -2.646 173.723 176.300 0.115 0.000 0.998 37 R CA -1.436 54.736 56.100 0.121 0.000 0.900 37 R CB 2.815 33.145 30.300 0.049 0.000 1.223 37 R HN 0.455 nan 8.270 nan 0.000 0.466 38 P HA 0.245 nan 4.420 nan 0.000 0.288 38 P C -0.585 176.748 177.300 0.054 0.000 1.267 38 P CA -0.412 62.738 63.100 0.083 0.000 0.815 38 P CB 1.945 33.706 31.700 0.103 0.000 0.989 39 R N 1.119 121.645 120.500 0.044 0.000 2.090 39 R HA 0.050 4.391 4.340 0.001 0.000 0.219 39 R C 0.716 177.015 176.300 -0.003 0.000 1.100 39 R CA 0.669 56.772 56.100 0.006 0.000 0.991 39 R CB -0.106 30.184 30.300 -0.015 0.000 0.893 39 R HN 0.619 nan 8.270 nan 0.000 0.443 40 H N 0.162 119.237 119.070 0.007 0.000 2.496 40 H HA 0.177 4.733 4.556 0.001 0.000 0.342 40 H C -0.364 174.971 175.328 0.012 0.000 1.170 40 H CA -1.013 55.039 56.048 0.007 0.000 1.274 40 H CB 0.993 30.756 29.762 0.001 0.000 1.538 40 H HN 0.018 nan 8.280 nan 0.000 0.542 41 Q N 1.150 121.085 119.800 0.226 0.000 2.311 41 Q HA 0.251 4.592 4.340 0.001 0.000 0.272 41 Q C 0.072 176.095 176.000 0.038 0.000 1.012 41 Q CA 0.077 55.945 55.803 0.109 0.000 0.891 41 Q CB 1.152 29.942 28.738 0.086 0.000 1.201 41 Q HN 0.827 nan 8.270 nan 0.000 0.391 42 G N -0.536 108.276 108.800 0.021 0.000 2.695 42 G HA2 0.619 4.579 3.960 0.001 0.000 0.290 42 G HA3 0.619 4.579 3.960 0.001 0.000 0.290 42 G C -1.207 173.690 174.900 -0.004 0.000 1.410 42 G CA -0.708 44.381 45.100 -0.018 0.000 0.844 42 G HN 0.463 nan 8.290 nan 0.000 0.478 43 V N -1.538 118.365 119.914 -0.018 0.000 2.658 43 V HA 0.463 4.584 4.120 0.001 0.000 0.259 43 V C 0.339 176.425 176.094 -0.012 0.000 0.933 43 V CA -0.714 61.581 62.300 -0.008 0.000 0.871 43 V CB 0.558 32.376 31.823 -0.007 0.000 1.062 43 V HN 0.706 nan 8.190 nan 0.000 0.479 44 M N 2.451 122.046 119.600 -0.009 0.000 2.119 44 M HA 0.506 4.987 4.480 0.001 0.000 0.205 44 M C 0.136 176.432 176.300 -0.007 0.000 1.285 44 M CA 1.210 56.501 55.300 -0.015 0.000 1.160 44 M CB 0.924 33.508 32.600 -0.028 0.000 1.039 44 M HN 0.453 nan 8.290 nan 0.000 0.439 45 V N 0.245 120.159 119.914 -0.000 0.000 2.516 45 V HA 0.491 4.612 4.120 0.001 0.000 0.271 45 V C 0.114 176.217 176.094 0.015 0.000 0.992 45 V CA 0.231 62.533 62.300 0.004 0.000 0.857 45 V CB 0.837 32.659 31.823 -0.002 0.000 1.047 45 V HN 0.894 nan 8.190 nan 0.000 0.455 46 G N 3.837 112.647 108.800 0.017 0.000 2.159 46 G HA2 -0.147 3.813 3.960 0.001 0.000 0.170 46 G HA3 -0.147 3.813 3.960 0.001 0.000 0.170 46 G C -0.452 174.464 174.900 0.026 0.000 1.007 46 G CA 0.522 45.635 45.100 0.022 0.000 0.672 46 G HN 0.660 nan 8.290 nan 0.000 0.507 47 M N -2.313 117.303 119.600 0.027 0.000 1.715 47 M HA 0.495 4.976 4.480 0.001 0.000 0.563 47 M C 0.104 176.422 176.300 0.029 0.000 2.211 47 M CA 0.263 55.581 55.300 0.030 0.000 0.562 47 M CB 0.018 32.642 32.600 0.040 0.000 4.287 47 M HN 1.028 nan 8.290 nan 0.000 0.465 48 G N 0.267 109.087 108.800 0.034 0.000 2.731 48 G HA2 0.475 4.435 3.960 0.001 0.000 0.309 48 G HA3 0.475 4.435 3.960 0.001 0.000 0.309 48 G C -1.934 172.991 174.900 0.042 0.000 1.273 48 G CA -0.447 44.671 45.100 0.031 0.000 0.798 48 G HN 0.497 nan 8.290 nan 0.000 0.509 49 Q N 0.795 120.616 119.800 0.035 0.000 2.276 49 Q HA 0.345 4.686 4.340 0.001 0.000 0.267 49 Q C -0.129 175.894 176.000 0.038 0.000 1.135 49 Q CA 0.662 56.491 55.803 0.044 0.000 0.910 49 Q CB -0.080 28.678 28.738 0.034 0.000 1.271 49 Q HN 0.304 nan 8.270 nan 0.000 0.417 50 K N 2.301 122.743 120.400 0.069 0.000 2.138 50 K HA 0.124 4.445 4.320 0.001 0.000 0.263 50 K C 0.178 176.808 176.600 0.050 0.000 0.965 50 K CA -0.400 55.902 56.287 0.025 0.000 0.868 50 K CB 1.173 33.662 32.500 -0.019 0.000 1.083 50 K HN 0.668 nan 8.250 nan 0.000 0.443 51 D N 0.251 120.633 120.400 -0.030 0.000 2.367 51 D HA -0.011 4.630 4.640 0.001 0.000 0.207 51 D C -0.406 175.849 176.300 -0.076 0.000 1.034 51 D CA 0.151 54.142 54.000 -0.015 0.000 0.861 51 D CB 0.543 41.329 40.800 -0.024 0.000 0.943 51 D HN 0.176 nan 8.370 nan 0.000 0.515 52 S N -0.606 114.933 115.700 -0.268 0.000 2.526 52 S HA 0.558 5.029 4.470 0.001 0.000 0.293 52 S C -1.345 172.724 174.600 -0.886 0.000 1.092 52 S CA -0.653 57.339 58.200 -0.346 0.000 0.980 52 S CB 1.488 64.544 63.200 -0.239 0.000 1.048 52 S HN 0.125 nan 8.310 nan 0.000 0.483 53 Y N 0.309 120.579 120.300 -0.050 0.000 2.512 53 Y HA 0.688 5.239 4.550 0.001 0.000 0.348 53 Y C -0.547 175.277 175.900 -0.126 0.000 0.990 53 Y CA -0.880 57.177 58.100 -0.072 0.000 1.033 53 Y CB 1.980 40.405 38.460 -0.059 0.000 1.259 53 Y HN 0.420 nan 8.280 nan 0.000 0.461 54 V N 1.959 121.760 119.914 -0.187 0.000 2.777 54 V HA 0.814 4.935 4.120 0.001 0.000 0.306 54 V C 0.226 176.087 176.094 -0.389 0.000 1.112 54 V CA -0.418 61.685 62.300 -0.327 0.000 0.917 54 V CB 1.079 32.570 31.823 -0.553 0.000 1.018 54 V HN 1.145 nan 8.190 nan 0.000 0.426 55 G N 4.134 112.851 108.800 -0.138 0.000 2.525 55 G HA2 -0.236 3.725 3.960 0.001 0.000 0.248 55 G HA3 -0.236 3.725 3.960 0.001 0.000 0.248 55 G C 0.266 175.177 174.900 0.018 0.000 1.238 55 G CA 0.735 45.844 45.100 0.016 0.000 0.926 55 G HN 0.744 nan 8.290 nan 0.000 0.574 56 D N 0.660 121.098 120.400 0.063 0.000 2.158 56 D HA -0.014 4.627 4.640 0.001 0.000 0.197 56 D C 2.306 178.625 176.300 0.032 0.000 0.995 56 D CA 1.688 55.723 54.000 0.057 0.000 0.846 56 D CB 0.057 40.901 40.800 0.075 0.000 0.941 56 D HN 0.439 nan 8.370 nan 0.000 0.456 57 E N 0.523 120.740 120.200 0.028 0.000 2.023 57 E HA -0.198 4.152 4.350 0.001 0.000 0.196 57 E C 2.299 178.908 176.600 0.015 0.000 1.003 57 E CA 1.125 57.541 56.400 0.027 0.000 0.809 57 E CB -0.535 29.195 29.700 0.050 0.000 0.755 57 E HN 0.293 nan 8.360 nan 0.000 0.449 58 A N 1.705 124.535 122.820 0.018 0.000 1.892 58 A HA -0.275 4.045 4.320 0.001 0.000 0.218 58 A C 2.193 179.767 177.584 -0.017 0.000 1.188 58 A CA 1.858 53.898 52.037 0.004 0.000 0.631 58 A CB -0.549 18.452 19.000 0.002 0.000 0.822 58 A HN 0.140 nan 8.150 nan 0.000 0.447 59 Q N 0.363 120.155 119.800 -0.013 0.000 2.014 59 Q HA -0.167 4.173 4.340 0.001 0.000 0.207 59 Q C 2.499 178.499 176.000 0.001 0.000 0.993 59 Q CA 2.331 58.129 55.803 -0.008 0.000 0.850 59 Q CB -0.821 27.923 28.738 0.010 0.000 0.916 59 Q HN 0.797 nan 8.270 nan 0.000 0.417 60 S N -0.603 115.101 115.700 0.006 0.000 2.584 60 S HA -0.066 4.405 4.470 0.001 0.000 0.240 60 S C 0.890 175.488 174.600 -0.005 0.000 0.975 60 S CA 0.884 59.087 58.200 0.005 0.000 0.949 60 S CB 0.033 63.239 63.200 0.009 0.000 0.761 60 S HN 0.165 nan 8.310 nan 0.000 0.536 61 K N 0.793 121.184 120.400 -0.014 0.000 2.592 61 K HA 0.279 4.600 4.320 0.001 0.000 0.203 61 K C 1.483 178.066 176.600 -0.029 0.000 1.070 61 K CA -0.388 55.883 56.287 -0.027 0.000 1.062 61 K CB 0.445 32.916 32.500 -0.049 0.000 0.814 61 K HN 0.185 nan 8.250 nan 0.000 0.502 62 R N 0.121 120.611 120.500 -0.016 0.000 2.228 62 R HA -0.207 4.133 4.340 0.001 0.000 0.264 62 R C 1.421 177.716 176.300 -0.008 0.000 1.179 62 R CA 2.273 58.366 56.100 -0.011 0.000 0.998 62 R CB -1.502 28.801 30.300 0.006 0.000 0.885 62 R HN 0.281 nan 8.270 nan 0.000 0.466 63 G N 2.126 110.921 108.800 -0.008 0.000 2.404 63 G HA2 -0.098 3.862 3.960 0.001 0.000 0.215 63 G HA3 -0.098 3.862 3.960 0.001 0.000 0.215 63 G C 1.018 175.912 174.900 -0.010 0.000 1.174 63 G CA 0.860 45.958 45.100 -0.003 0.000 0.780 63 G HN 0.469 nan 8.290 nan 0.000 0.537 64 I N -0.554 120.001 120.570 -0.025 0.000 2.889 64 I HA 0.599 4.769 4.170 0.001 0.000 0.315 64 I C -0.696 175.389 176.117 -0.054 0.000 1.207 64 I CA -1.031 60.247 61.300 -0.036 0.000 1.202 64 I CB 0.567 38.539 38.000 -0.046 0.000 1.693 64 I HN -0.046 nan 8.210 nan 0.000 0.538 65 L N 1.278 122.481 121.223 -0.034 0.000 2.591 65 L HA 0.429 4.769 4.340 0.001 0.000 0.257 65 L C -0.767 176.093 176.870 -0.017 0.000 0.935 65 L CA -0.053 54.766 54.840 -0.034 0.000 0.873 65 L CB 2.608 44.641 42.059 -0.043 0.000 1.397 65 L HN 0.252 nan 8.230 nan 0.000 0.414 66 T N 5.671 120.222 114.554 -0.006 0.000 2.775 66 T HA 0.266 4.616 4.350 0.001 0.000 0.281 66 T C 0.845 175.512 174.700 -0.056 0.000 0.908 66 T CA 0.015 62.107 62.100 -0.014 0.000 1.123 66 T CB -0.565 68.305 68.868 0.003 0.000 0.879 66 T HN 0.342 nan 8.240 nan 0.000 0.547 67 L N 4.540 125.728 121.223 -0.057 0.000 2.376 67 L HA 0.159 4.500 4.340 0.001 0.000 0.250 67 L C 0.814 177.601 176.870 -0.138 0.000 1.335 67 L CA -0.277 54.478 54.840 -0.141 0.000 1.214 67 L CB -0.356 41.687 42.059 -0.026 0.000 1.395 67 L HN 0.247 nan 8.230 nan 0.000 0.424 68 K N 2.016 122.315 120.400 -0.168 0.000 2.284 68 K HA 0.205 4.525 4.320 0.001 0.000 0.287 68 K C -0.746 175.729 176.600 -0.208 0.000 1.081 68 K CA -0.304 55.919 56.287 -0.106 0.000 0.910 68 K CB 0.648 33.104 32.500 -0.075 0.000 1.088 68 K HN 0.162 nan 8.250 nan 0.000 0.478 69 Y N 4.496 124.770 120.300 -0.044 0.000 2.691 69 Y HA 0.124 4.675 4.550 0.001 0.000 0.338 69 Y C -0.998 174.850 175.900 -0.086 0.000 1.148 69 Y CA -1.891 56.172 58.100 -0.062 0.000 1.430 69 Y CB 0.564 38.992 38.460 -0.054 0.000 1.303 69 Y HN 0.488 nan 8.280 nan 0.000 0.499 70 P HA -0.049 nan 4.420 nan 0.000 0.237 70 P C 0.382 177.588 177.300 -0.157 0.000 1.178 70 P CA 1.228 64.255 63.100 -0.122 0.000 0.766 70 P CB 0.420 31.992 31.700 -0.212 0.000 0.876 71 I N -0.425 120.095 120.570 -0.084 0.000 3.424 71 I HA 0.194 4.365 4.170 0.001 0.000 0.339 71 I C 0.188 176.296 176.117 -0.015 0.000 1.549 71 I CA -0.596 60.653 61.300 -0.086 0.000 1.049 71 I CB 0.049 37.995 38.000 -0.089 0.000 1.439 71 I HN -0.290 nan 8.210 nan 0.000 0.500 72 E N 3.028 123.237 120.200 0.015 0.000 2.498 72 E HA -0.048 4.303 4.350 0.001 0.000 0.252 72 E C 0.447 177.138 176.600 0.151 0.000 1.025 72 E CA 0.793 57.217 56.400 0.040 0.000 0.938 72 E CB -0.008 29.742 29.700 0.083 0.000 0.947 72 E HN 0.383 nan 8.360 nan 0.000 0.478 73 H N 1.860 120.921 119.070 -0.015 0.000 3.132 73 H HA -0.209 4.347 4.556 0.001 0.000 0.237 73 H C 1.039 176.389 175.328 0.036 0.000 1.189 73 H CA 0.678 56.727 56.048 0.002 0.000 1.129 73 H CB -1.246 28.514 29.762 -0.003 0.000 1.225 73 H HN 0.834 nan 8.280 nan 0.000 0.323 74 G N -0.094 108.753 108.800 0.079 0.000 2.176 74 G HA2 -0.283 3.678 3.960 0.001 0.000 0.253 74 G HA3 -0.283 3.678 3.960 0.001 0.000 0.253 74 G C -0.021 174.927 174.900 0.080 0.000 0.979 74 G CA 0.299 45.444 45.100 0.074 0.000 0.641 74 G HN 0.304 nan 8.290 nan 0.000 0.530 75 I N 1.558 122.178 120.570 0.084 0.000 2.362 75 I HA 0.424 4.594 4.170 0.001 0.000 0.289 75 I C 0.780 176.906 176.117 0.014 0.000 0.994 75 I CA -1.102 60.247 61.300 0.081 0.000 1.158 75 I CB 1.551 39.612 38.000 0.101 0.000 1.315 75 I HN 0.080 nan 8.210 nan 0.000 0.451 76 I N 6.103 126.641 120.570 -0.053 0.000 2.578 76 I HA -0.027 4.143 4.170 0.001 0.000 0.286 76 I C 1.167 177.113 176.117 -0.285 0.000 1.126 76 I CA 0.361 61.470 61.300 -0.318 0.000 1.380 76 I CB 0.138 37.675 38.000 -0.772 0.000 1.408 76 I HN 0.714 nan 8.210 nan 0.000 0.532 77 T N 4.275 118.700 114.554 -0.215 0.000 2.851 77 T HA -0.070 4.281 4.350 0.001 0.000 0.262 77 T C 0.920 175.519 174.700 -0.168 0.000 1.043 77 T CA 0.913 62.954 62.100 -0.099 0.000 1.140 77 T CB -0.086 68.763 68.868 -0.032 0.000 0.872 77 T HN 0.596 nan 8.240 nan 0.000 0.446 78 N N -1.046 117.455 118.700 -0.332 0.000 2.314 78 N HA 0.143 4.883 4.740 0.001 0.000 0.304 78 N C -1.013 174.209 175.510 -0.479 0.000 1.073 78 N CA -0.400 52.504 53.050 -0.243 0.000 0.822 78 N CB 1.584 40.006 38.487 -0.109 0.000 1.280 78 N HN 0.194 nan 8.380 nan 0.000 0.489 79 W N 0.708 121.993 121.300 -0.024 0.000 2.940 79 W HA 0.129 4.789 4.660 0.000 0.000 0.297 79 W C 1.645 178.137 176.519 -0.046 0.000 1.149 79 W CA -0.083 57.235 57.345 -0.044 0.000 1.564 79 W CB 0.373 29.845 29.460 0.020 0.000 1.010 79 W HN 0.651 nan 8.180 nan 0.000 0.578 80 D N -0.280 120.202 120.400 0.137 0.000 2.149 80 D HA -0.202 4.439 4.640 0.001 0.000 0.201 80 D C 1.401 177.713 176.300 0.021 0.000 0.972 80 D CA 1.707 55.757 54.000 0.083 0.000 0.835 80 D CB -0.538 40.299 40.800 0.062 0.000 0.966 80 D HN -0.045 nan 8.370 nan 0.000 0.476 81 D N -0.371 120.007 120.400 -0.037 0.000 2.117 81 D HA -0.137 4.504 4.640 0.001 0.000 0.197 81 D C 1.896 178.101 176.300 -0.158 0.000 0.987 81 D CA 0.957 54.904 54.000 -0.089 0.000 0.829 81 D CB -0.167 40.561 40.800 -0.121 0.000 0.961 81 D HN 0.199 nan 8.370 nan 0.000 0.460 82 M N 1.024 120.462 119.600 -0.271 0.000 2.159 82 M HA -0.127 4.354 4.480 0.001 0.000 0.263 82 M C 1.883 177.899 176.300 -0.474 0.000 1.063 82 M CA 1.278 56.220 55.300 -0.597 0.000 1.110 82 M CB -0.179 31.962 32.600 -0.766 0.000 1.374 82 M HN -0.037 nan 8.290 nan 0.000 0.411 83 E N -0.411 119.784 120.200 -0.008 0.000 2.028 83 E HA -0.233 4.117 4.350 0.001 0.000 0.191 83 E C 1.861 178.692 176.600 0.384 0.000 0.988 83 E CA 1.343 57.945 56.400 0.336 0.000 0.799 83 E CB 0.027 29.895 29.700 0.281 0.000 0.755 83 E HN 0.469 nan 8.360 nan 0.000 0.447 84 K N 0.293 120.801 120.400 0.181 0.000 2.063 84 K HA -0.161 4.159 4.320 0.001 0.000 0.208 84 K C 2.207 178.934 176.600 0.213 0.000 1.048 84 K CA 1.502 57.883 56.287 0.158 0.000 0.928 84 K CB -0.180 32.337 32.500 0.027 0.000 0.713 84 K HN 0.234 nan 8.250 nan 0.000 0.442 85 I N -0.267 120.374 120.570 0.117 0.000 2.142 85 I HA -0.279 3.891 4.170 0.001 0.000 0.240 85 I C 2.043 178.379 176.117 0.365 0.000 1.078 85 I CA 1.131 62.543 61.300 0.187 0.000 1.343 85 I CB -0.258 37.746 38.000 0.006 0.000 1.046 85 I HN 0.323 nan 8.210 nan 0.000 0.405 86 W N 0.257 121.747 121.300 0.317 0.000 2.425 86 W HA -0.151 4.510 4.660 0.001 0.000 0.277 86 W C 2.546 179.076 176.519 0.017 0.000 1.231 86 W CA 1.062 58.499 57.345 0.153 0.000 1.248 86 W CB -1.428 28.155 29.460 0.204 0.000 1.117 86 W HN 0.330 nan 8.180 nan 0.000 0.568 87 H N -1.132 118.154 119.070 0.360 0.000 2.319 87 H HA -0.226 4.331 4.556 0.001 0.000 0.299 87 H C 2.205 177.729 175.328 0.327 0.000 1.092 87 H CA 2.679 58.964 56.048 0.394 0.000 1.302 87 H CB -0.338 29.687 29.762 0.439 0.000 1.373 87 H HN 0.057 nan 8.280 nan 0.000 0.497 88 H N -0.857 118.345 119.070 0.219 0.000 2.387 88 H HA -0.098 4.458 4.556 0.001 0.000 0.299 88 H C 2.028 177.286 175.328 -0.117 0.000 1.090 88 H CA 2.148 58.185 56.048 -0.017 0.000 1.332 88 H CB -0.220 29.421 29.762 -0.202 0.000 1.386 88 H HN 0.348 nan 8.280 nan 0.000 0.516 89 T N -0.155 114.426 114.554 0.044 0.000 2.746 89 T HA -0.140 4.211 4.350 0.001 0.000 0.267 89 T C 1.619 176.117 174.700 -0.338 0.000 1.039 89 T CA 1.685 63.747 62.100 -0.064 0.000 1.142 89 T CB -0.414 68.511 68.868 0.095 0.000 0.866 89 T HN 0.210 nan 8.240 nan 0.000 0.444 90 F N -0.154 119.652 119.950 -0.239 0.000 2.104 90 F HA 0.151 4.678 4.527 0.001 0.000 0.288 90 F C 1.944 177.546 175.800 -0.330 0.000 1.107 90 F CA 0.678 58.447 58.000 -0.386 0.000 1.208 90 F CB -0.614 38.001 39.000 -0.641 0.000 1.033 90 F HN 0.070 nan 8.300 nan 0.000 0.478 91 Y N 0.083 120.325 120.300 -0.098 0.000 2.578 91 Y HA 0.009 4.560 4.550 0.001 0.000 0.297 91 Y C 1.116 176.923 175.900 -0.154 0.000 1.176 91 Y CA 0.643 58.655 58.100 -0.147 0.000 1.315 91 Y CB -0.767 37.539 38.460 -0.256 0.000 1.031 91 Y HN 0.203 nan 8.280 nan 0.000 0.524 92 N N -1.784 116.850 118.700 -0.111 0.000 2.802 92 N HA -0.035 4.706 4.740 0.001 0.000 0.254 92 N C 1.369 176.683 175.510 -0.327 0.000 1.012 92 N CA 0.081 52.978 53.050 -0.254 0.000 0.986 92 N CB 0.263 38.450 38.487 -0.500 0.000 1.711 92 N HN -0.062 nan 8.380 nan 0.000 0.581 93 E N 1.440 121.364 120.200 -0.460 0.000 2.014 93 E HA 0.043 4.393 4.350 0.001 0.000 0.190 93 E C 1.838 178.323 176.600 -0.192 0.000 0.980 93 E CA 0.845 57.044 56.400 -0.335 0.000 0.807 93 E CB -0.239 29.251 29.700 -0.350 0.000 0.770 93 E HN 0.281 nan 8.360 nan 0.000 0.451 94 L N 0.199 121.297 121.223 -0.208 0.000 2.478 94 L HA 0.086 4.427 4.340 0.001 0.000 0.223 94 L C 0.428 177.235 176.870 -0.105 0.000 1.140 94 L CA 0.156 54.887 54.840 -0.182 0.000 0.842 94 L CB -0.192 41.657 42.059 -0.350 0.000 0.953 94 L HN 0.105 nan 8.230 nan 0.000 0.452 95 R N -0.334 120.104 120.500 -0.102 0.000 3.516 95 R HA -0.154 4.186 4.340 0.001 0.000 0.271 95 R C -0.556 175.713 176.300 -0.051 0.000 1.098 95 R CA 0.683 56.748 56.100 -0.059 0.000 0.732 95 R CB -2.095 28.187 30.300 -0.030 0.000 1.152 95 R HN 0.362 nan 8.270 nan 0.000 0.455 96 V N -4.699 115.152 119.914 -0.105 0.000 3.126 96 V HA 0.939 5.060 4.120 0.001 0.000 0.314 96 V C -0.031 175.968 176.094 -0.158 0.000 1.138 96 V CA -0.713 61.520 62.300 -0.111 0.000 1.034 96 V CB 2.287 33.938 31.823 -0.287 0.000 1.075 96 V HN 0.130 nan 8.190 nan 0.000 0.442 97 A N 2.143 124.914 122.820 -0.081 0.000 2.252 97 A HA 0.717 5.038 4.320 0.001 0.000 0.309 97 A C -1.099 176.380 177.584 -0.176 0.000 1.285 97 A CA -1.542 50.401 52.037 -0.157 0.000 0.900 97 A CB 0.458 19.430 19.000 -0.048 0.000 1.157 97 A HN 0.813 nan 8.150 nan 0.000 0.536 98 P HA -0.213 nan 4.420 nan 0.000 0.219 98 P C 0.745 177.859 177.300 -0.310 0.000 1.146 98 P CA 1.289 64.048 63.100 -0.569 0.000 0.808 98 P CB 0.246 31.313 31.700 -1.055 0.000 0.779 99 E N 1.032 121.109 120.200 -0.205 0.000 2.511 99 E HA -0.135 4.215 4.350 0.001 0.000 0.196 99 E C 0.979 177.499 176.600 -0.133 0.000 1.066 99 E CA 0.652 56.960 56.400 -0.154 0.000 0.871 99 E CB -0.546 29.094 29.700 -0.100 0.000 0.863 99 E HN 0.542 nan 8.360 nan 0.000 0.520 100 E N -0.102 120.024 120.200 -0.123 0.000 2.562 100 E HA 0.137 4.488 4.350 0.001 0.000 0.214 100 E C 0.070 176.401 176.600 -0.448 0.000 0.979 100 E CA -0.286 55.978 56.400 -0.228 0.000 1.002 100 E CB 0.093 29.664 29.700 -0.215 0.000 1.048 100 E HN 0.157 nan 8.360 nan 0.000 0.488 101 H N 2.220 121.218 119.070 -0.121 0.000 2.708 101 H HA 0.273 4.830 4.556 0.001 0.000 0.320 101 H C -2.458 172.765 175.328 -0.176 0.000 0.991 101 H CA -2.291 53.683 56.048 -0.123 0.000 1.243 101 H CB 1.508 31.215 29.762 -0.091 0.000 1.446 101 H HN 0.054 nan 8.280 nan 0.000 0.502 102 P HA -0.039 nan 4.420 nan 0.000 0.267 102 P C -0.173 177.047 177.300 -0.132 0.000 1.201 102 P CA 0.189 63.110 63.100 -0.299 0.000 0.775 102 P CB 0.879 32.120 31.700 -0.765 0.000 0.854 103 T N 1.778 116.361 114.554 0.049 0.000 2.900 103 T HA 0.594 4.944 4.350 0.001 0.000 0.295 103 T C -0.491 174.424 174.700 0.359 0.000 1.044 103 T CA -0.498 61.676 62.100 0.124 0.000 0.995 103 T CB 1.373 70.270 68.868 0.048 0.000 1.072 103 T HN 0.282 nan 8.240 nan 0.000 0.473 104 L N 2.552 123.927 121.223 0.253 0.000 2.354 104 L HA 0.823 5.164 4.340 0.001 0.000 0.269 104 L C -1.802 175.112 176.870 0.075 0.000 1.005 104 L CA -0.828 54.150 54.840 0.229 0.000 0.819 104 L CB 1.351 43.517 42.059 0.178 0.000 1.311 104 L HN 0.553 nan 8.230 nan 0.000 0.423 105 L N 1.660 122.920 121.223 0.062 0.000 2.322 105 L HA 0.722 5.062 4.340 0.001 0.000 0.252 105 L C -0.076 176.827 176.870 0.055 0.000 1.055 105 L CA -0.340 54.517 54.840 0.028 0.000 0.849 105 L CB 2.434 44.473 42.059 -0.032 0.000 1.446 105 L HN 0.677 nan 8.230 nan 0.000 0.416 106 T N -2.672 111.933 114.554 0.084 0.000 2.905 106 T HA 0.930 5.280 4.350 0.001 0.000 0.283 106 T C -0.849 173.907 174.700 0.093 0.000 1.031 106 T CA -0.710 61.433 62.100 0.072 0.000 1.002 106 T CB 2.157 71.075 68.868 0.083 0.000 1.200 106 T HN 0.754 nan 8.240 nan 0.000 0.560 107 E N -0.686 119.554 120.200 0.067 0.000 2.437 107 E HA 0.607 4.957 4.350 0.001 0.000 0.280 107 E C -1.024 175.598 176.600 0.037 0.000 1.044 107 E CA -1.663 54.787 56.400 0.083 0.000 0.826 107 E CB 1.068 30.827 29.700 0.098 0.000 1.358 107 E HN 0.875 nan 8.360 nan 0.000 0.459 108 A N 1.322 124.168 122.820 0.043 0.000 2.483 108 A HA 0.252 4.572 4.320 0.001 0.000 0.238 108 A C -1.638 175.914 177.584 -0.053 0.000 1.070 108 A CA -0.770 51.260 52.037 -0.012 0.000 0.770 108 A CB -0.443 18.586 19.000 0.048 0.000 1.008 108 A HN 0.591 nan 8.150 nan 0.000 0.497 109 P HA -0.136 nan 4.420 nan 0.000 0.217 109 P C 0.192 177.468 177.300 -0.041 0.000 1.148 109 P CA 1.321 64.343 63.100 -0.130 0.000 0.834 109 P CB 0.051 31.603 31.700 -0.247 0.000 0.783 110 L N -1.557 119.666 121.223 0.001 0.000 2.999 110 L HA 0.228 4.568 4.340 0.001 0.000 0.263 110 L C 0.326 177.222 176.870 0.044 0.000 1.320 110 L CA -0.464 54.392 54.840 0.027 0.000 0.913 110 L CB -0.124 41.958 42.059 0.038 0.000 1.296 110 L HN -0.034 nan 8.230 nan 0.000 0.546 111 N N 1.881 120.608 118.700 0.046 0.000 2.497 111 N HA 0.216 4.957 4.740 0.001 0.000 0.268 111 N C -2.257 173.289 175.510 0.060 0.000 1.171 111 N CA -1.202 51.891 53.050 0.071 0.000 0.948 111 N CB 1.267 39.807 38.487 0.090 0.000 1.069 111 N HN 0.028 nan 8.380 nan 0.000 0.460 112 P HA -0.006 nan 4.420 nan 0.000 0.268 112 P C 0.588 177.904 177.300 0.027 0.000 1.208 112 P CA -0.113 63.013 63.100 0.044 0.000 0.777 112 P CB 0.840 32.579 31.700 0.065 0.000 0.875 113 K N 2.043 122.431 120.400 -0.021 0.000 1.984 113 K HA -0.156 4.165 4.320 0.001 0.000 0.209 113 K C 1.794 178.381 176.600 -0.021 0.000 1.046 113 K CA 1.650 57.905 56.287 -0.054 0.000 0.934 113 K CB -0.620 31.817 32.500 -0.106 0.000 0.717 113 K HN 0.478 nan 8.250 nan 0.000 0.438 114 A N 1.192 124.000 122.820 -0.020 0.000 1.972 114 A HA -0.221 4.100 4.320 0.001 0.000 0.219 114 A C 1.805 179.364 177.584 -0.042 0.000 1.169 114 A CA 1.977 53.996 52.037 -0.030 0.000 0.635 114 A CB -0.866 18.119 19.000 -0.024 0.000 0.810 114 A HN 0.572 nan 8.150 nan 0.000 0.446 115 N N -0.323 118.392 118.700 0.026 0.000 2.043 115 N HA -0.239 4.501 4.740 0.001 0.000 0.193 115 N C 1.998 177.542 175.510 0.057 0.000 1.037 115 N CA 1.892 55.003 53.050 0.102 0.000 0.851 115 N CB -0.251 38.379 38.487 0.238 0.000 1.027 115 N HN 0.533 nan 8.380 nan 0.000 0.422 116 R N 0.709 121.260 120.500 0.085 0.000 2.091 116 R HA -0.144 4.196 4.340 0.001 0.000 0.238 116 R C 1.620 177.938 176.300 0.030 0.000 1.136 116 R CA 1.754 57.906 56.100 0.088 0.000 0.959 116 R CB -0.168 30.172 30.300 0.067 0.000 0.856 116 R HN 0.438 nan 8.270 nan 0.000 0.437 117 E N -0.073 120.119 120.200 -0.014 0.000 2.150 117 E HA -0.189 4.161 4.350 0.001 0.000 0.193 117 E C 1.822 178.369 176.600 -0.089 0.000 0.985 117 E CA 0.902 57.292 56.400 -0.016 0.000 0.814 117 E CB 0.073 29.760 29.700 -0.021 0.000 0.752 117 E HN 0.100 nan 8.360 nan 0.000 0.466 118 K N 1.209 121.435 120.400 -0.289 0.000 2.103 118 K HA -0.070 4.250 4.320 0.001 0.000 0.204 118 K C 1.915 178.213 176.600 -0.503 0.000 1.052 118 K CA 0.976 56.926 56.287 -0.561 0.000 0.945 118 K CB -0.184 31.649 32.500 -1.111 0.000 0.722 118 K HN 0.059 nan 8.250 nan 0.000 0.443 119 M N -0.057 119.317 119.600 -0.377 0.000 2.082 119 M HA -0.226 4.255 4.480 0.001 0.000 0.258 119 M C 1.531 177.948 176.300 0.194 0.000 1.071 119 M CA 2.347 57.797 55.300 0.250 0.000 1.103 119 M CB -0.478 32.367 32.600 0.409 0.000 1.307 119 M HN 0.144 nan 8.290 nan 0.000 0.409 120 T N 0.400 115.034 114.554 0.134 0.000 2.849 120 T HA -0.215 4.136 4.350 0.001 0.000 0.270 120 T C 1.709 176.528 174.700 0.198 0.000 1.066 120 T CA 1.381 63.592 62.100 0.185 0.000 1.130 120 T CB -0.308 68.689 68.868 0.215 0.000 0.864 120 T HN 0.497 nan 8.240 nan 0.000 0.481 121 Q N 0.538 120.440 119.800 0.171 0.000 2.046 121 Q HA -0.049 4.292 4.340 0.001 0.000 0.200 121 Q C 2.364 178.468 176.000 0.172 0.000 0.975 121 Q CA 1.304 57.215 55.803 0.181 0.000 0.836 121 Q CB -0.269 28.533 28.738 0.107 0.000 0.896 121 Q HN 0.542 nan 8.270 nan 0.000 0.428 122 I N 0.560 121.276 120.570 0.243 0.000 2.315 122 I HA -0.286 3.885 4.170 0.001 0.000 0.248 122 I C 2.334 178.658 176.117 0.344 0.000 1.117 122 I CA 0.675 62.170 61.300 0.325 0.000 1.404 122 I CB -0.247 38.136 38.000 0.639 0.000 1.071 122 I HN 0.230 nan 8.210 nan 0.000 0.419 123 M N -0.245 119.561 119.600 0.344 0.000 2.132 123 M HA -0.114 4.367 4.480 0.001 0.000 0.263 123 M C 2.213 178.512 176.300 -0.001 0.000 1.065 123 M CA 1.845 57.302 55.300 0.262 0.000 1.122 123 M CB -1.201 31.442 32.600 0.071 0.000 1.365 123 M HN 0.106 nan 8.290 nan 0.000 0.411 124 F N 1.191 121.060 119.950 -0.134 0.000 2.044 124 F HA -0.093 4.434 4.527 0.001 0.000 0.286 124 F C 2.549 178.253 175.800 -0.160 0.000 1.173 124 F CA 1.445 59.267 58.000 -0.296 0.000 1.141 124 F CB -0.762 37.697 39.000 -0.902 0.000 1.012 124 F HN 0.152 nan 8.300 nan 0.000 0.482 125 E N -0.634 119.634 120.200 0.113 0.000 2.187 125 E HA -0.245 4.106 4.350 0.001 0.000 0.199 125 E C 1.900 178.491 176.600 -0.014 0.000 1.004 125 E CA 2.144 58.596 56.400 0.087 0.000 0.813 125 E CB -0.304 29.464 29.700 0.114 0.000 0.736 125 E HN 0.542 nan 8.360 nan 0.000 0.468 126 T N -2.489 111.985 114.554 -0.134 0.000 3.042 126 T HA 0.050 4.401 4.350 0.001 0.000 0.245 126 T C 1.476 175.961 174.700 -0.359 0.000 1.029 126 T CA 0.043 61.966 62.100 -0.295 0.000 1.120 126 T CB -0.265 68.309 68.868 -0.489 0.000 0.917 126 T HN 0.073 nan 8.240 nan 0.000 0.467 127 F N 3.060 122.996 119.950 -0.022 0.000 2.765 127 F HA 0.268 4.795 4.527 0.001 0.000 0.302 127 F C 1.165 176.755 175.800 -0.351 0.000 1.111 127 F CA -0.170 57.696 58.000 -0.223 0.000 1.359 127 F CB -0.843 37.938 39.000 -0.365 0.000 1.097 127 F HN 0.323 nan 8.300 nan 0.000 0.577 128 N N 0.104 118.717 118.700 -0.145 0.000 2.677 128 N HA -0.248 4.493 4.740 0.001 0.000 0.249 128 N C -0.187 175.102 175.510 -0.367 0.000 1.073 128 N CA 0.118 53.049 53.050 -0.199 0.000 0.737 128 N CB -2.141 36.308 38.487 -0.065 0.000 0.999 128 N HN 0.167 nan 8.380 nan 0.000 0.543 129 V N -3.762 115.812 119.914 -0.566 0.000 2.681 129 V HA 0.074 4.194 4.120 0.001 0.000 0.306 129 V C -0.485 175.270 176.094 -0.565 0.000 1.077 129 V CA -0.396 61.583 62.300 -0.535 0.000 1.224 129 V CB 0.563 32.115 31.823 -0.451 0.000 0.879 129 V HN 0.202 nan 8.190 nan 0.000 0.494 130 P HA 0.196 nan 4.420 nan 0.000 0.233 130 P C 0.350 177.635 177.300 -0.024 0.000 1.167 130 P CA 1.493 64.523 63.100 -0.117 0.000 0.770 130 P CB 0.413 32.043 31.700 -0.117 0.000 0.837 131 A N -0.580 122.184 122.820 -0.094 0.000 2.602 131 A HA 0.820 5.140 4.320 0.001 0.000 0.290 131 A C -1.006 176.707 177.584 0.214 0.000 1.114 131 A CA -0.592 51.528 52.037 0.139 0.000 0.683 131 A CB 1.427 20.446 19.000 0.032 0.000 1.281 131 A HN 0.091 nan 8.150 nan 0.000 0.416 132 M N -0.254 119.707 119.600 0.602 0.000 2.578 132 M HA 0.848 5.329 4.480 0.001 0.000 0.276 132 M C -1.687 175.017 176.300 0.673 0.000 1.245 132 M CA -0.442 55.215 55.300 0.594 0.000 0.871 132 M CB 1.450 34.304 32.600 0.424 0.000 1.722 132 M HN 1.111 nan 8.290 nan 0.000 0.473 133 Y N 0.716 121.190 120.300 0.291 0.000 2.581 133 Y HA 0.812 5.362 4.550 0.001 0.000 0.337 133 Y C -2.071 173.870 175.900 0.069 0.000 1.108 133 Y CA -0.856 57.294 58.100 0.083 0.000 1.033 133 Y CB 2.037 40.401 38.460 -0.161 0.000 1.318 133 Y HN 0.787 nan 8.280 nan 0.000 0.459 134 V N 3.501 123.263 119.914 -0.252 0.000 2.735 134 V HA 0.977 5.098 4.120 0.001 0.000 0.310 134 V C -0.758 175.098 176.094 -0.397 0.000 1.061 134 V CA -0.273 61.922 62.300 -0.175 0.000 0.913 134 V CB 1.383 33.172 31.823 -0.056 0.000 1.005 134 V HN 0.906 nan 8.190 nan 0.000 0.428 135 A N 3.567 126.291 122.820 -0.161 0.000 2.587 135 A HA 0.899 5.219 4.320 0.001 0.000 0.293 135 A C -1.442 176.128 177.584 -0.025 0.000 1.087 135 A CA -0.625 51.338 52.037 -0.123 0.000 0.692 135 A CB 1.303 20.320 19.000 0.027 0.000 1.291 135 A HN 0.642 nan 8.150 nan 0.000 0.407 136 I N 1.907 122.467 120.570 -0.015 0.000 2.379 136 I HA 0.145 4.315 4.170 0.001 0.000 0.290 136 I C 1.684 177.790 176.117 -0.017 0.000 1.063 136 I CA 0.355 61.647 61.300 -0.013 0.000 1.351 136 I CB 0.840 38.831 38.000 -0.014 0.000 1.410 136 I HN 0.876 nan 8.210 nan 0.000 0.505 137 Q N 4.608 124.392 119.800 -0.026 0.000 2.084 137 Q HA -0.354 3.987 4.340 0.001 0.000 0.215 137 Q C 2.039 178.024 176.000 -0.024 0.000 1.020 137 Q CA 2.755 58.544 55.803 -0.023 0.000 0.887 137 Q CB -0.168 28.536 28.738 -0.056 0.000 0.975 137 Q HN 0.906 nan 8.270 nan 0.000 0.413 138 A N -0.454 122.327 122.820 -0.064 0.000 2.014 138 A HA -0.060 4.261 4.320 0.001 0.000 0.218 138 A C 2.187 179.763 177.584 -0.013 0.000 1.163 138 A CA 1.002 53.013 52.037 -0.042 0.000 0.652 138 A CB -0.202 18.756 19.000 -0.071 0.000 0.808 138 A HN 0.245 nan 8.150 nan 0.000 0.449 139 V N 0.356 120.263 119.914 -0.012 0.000 2.427 139 V HA -0.222 3.899 4.120 0.001 0.000 0.248 139 V C 2.453 178.590 176.094 0.072 0.000 1.051 139 V CA 1.665 63.976 62.300 0.017 0.000 1.048 139 V CB -0.770 31.056 31.823 0.004 0.000 0.666 139 V HN 0.568 nan 8.190 nan 0.000 0.456 140 L N -0.415 120.844 121.223 0.060 0.000 2.141 140 L HA -0.109 4.232 4.340 0.001 0.000 0.209 140 L C 2.623 179.553 176.870 0.099 0.000 1.094 140 L CA 1.327 56.224 54.840 0.094 0.000 0.763 140 L CB -0.697 41.395 42.059 0.054 0.000 0.908 140 L HN 0.303 nan 8.230 nan 0.000 0.437 141 S N 0.320 116.058 115.700 0.063 0.000 2.356 141 S HA -0.177 4.294 4.470 0.001 0.000 0.223 141 S C 1.885 176.509 174.600 0.040 0.000 1.032 141 S CA 1.255 59.487 58.200 0.053 0.000 1.005 141 S CB -0.259 62.961 63.200 0.033 0.000 0.867 141 S HN 0.218 nan 8.310 nan 0.000 0.449 142 L N 0.419 121.667 121.223 0.041 0.000 2.017 142 L HA -0.073 4.268 4.340 0.001 0.000 0.208 142 L C 2.012 178.891 176.870 0.015 0.000 1.073 142 L CA 1.752 56.608 54.840 0.026 0.000 0.745 142 L CB -0.825 41.253 42.059 0.032 0.000 0.894 142 L HN 0.286 nan 8.230 nan 0.000 0.432 143 Y N 0.201 120.488 120.300 -0.022 0.000 2.069 143 Y HA -0.387 4.163 4.550 0.000 0.000 0.278 143 Y C 2.461 178.340 175.900 -0.035 0.000 1.175 143 Y CA 1.968 60.048 58.100 -0.033 0.000 1.134 143 Y CB -0.841 37.590 38.460 -0.048 0.000 0.965 143 Y HN 0.313 nan 8.280 nan 0.000 0.498 144 A N -1.086 121.704 122.820 -0.050 0.000 1.927 144 A HA -0.270 4.050 4.320 0.001 0.000 0.220 144 A C 2.427 179.950 177.584 -0.101 0.000 1.185 144 A CA 2.372 54.368 52.037 -0.067 0.000 0.639 144 A CB -1.215 17.801 19.000 0.025 0.000 0.820 144 A HN 0.482 nan 8.150 nan 0.000 0.451 145 S N -1.768 113.883 115.700 -0.081 0.000 2.474 145 S HA 0.269 4.740 4.470 0.001 0.000 0.235 145 S C 1.399 175.930 174.600 -0.114 0.000 0.997 145 S CA 1.076 59.233 58.200 -0.071 0.000 0.949 145 S CB -0.293 62.884 63.200 -0.039 0.000 0.766 145 S HN 1.820 nan 8.310 nan 0.000 0.517 146 G N 1.751 110.425 108.800 -0.209 0.000 2.212 146 G HA2 -0.239 3.721 3.960 0.001 0.000 0.255 146 G HA3 -0.239 3.721 3.960 0.001 0.000 0.255 146 G C -0.226 174.580 174.900 -0.157 0.000 1.062 146 G CA -0.386 44.564 45.100 -0.250 0.000 0.815 146 G HN 0.459 nan 8.290 nan 0.000 0.497 147 R N -0.540 119.891 120.500 -0.115 0.000 2.513 147 R HA 0.547 4.887 4.340 0.001 0.000 0.301 147 R C 1.173 177.466 176.300 -0.012 0.000 0.968 147 R CA -0.170 55.902 56.100 -0.045 0.000 0.872 147 R CB 1.207 31.495 30.300 -0.020 0.000 1.177 147 R HN 0.136 nan 8.270 nan 0.000 0.444 148 T N -0.567 113.993 114.554 0.009 0.000 3.023 148 T HA -0.023 4.328 4.350 0.001 0.000 0.266 148 T C 0.719 175.435 174.700 0.027 0.000 1.093 148 T CA 0.902 63.024 62.100 0.037 0.000 1.129 148 T CB 0.193 69.072 68.868 0.018 0.000 0.899 148 T HN 0.415 nan 8.240 nan 0.000 0.491 149 T N 1.025 115.600 114.554 0.036 0.000 2.863 149 T HA 0.663 5.013 4.350 0.001 0.000 0.285 149 T C -0.079 174.653 174.700 0.054 0.000 1.009 149 T CA -0.364 61.780 62.100 0.073 0.000 0.989 149 T CB 1.907 70.863 68.868 0.147 0.000 1.004 149 T HN 0.483 nan 8.240 nan 0.000 0.455 150 G N 1.426 110.250 108.800 0.040 0.000 2.352 150 G HA2 0.329 4.290 3.960 0.001 0.000 0.305 150 G HA3 0.329 4.290 3.960 0.001 0.000 0.305 150 G C -1.771 173.118 174.900 -0.018 0.000 1.537 150 G CA -1.017 44.090 45.100 0.012 0.000 0.959 150 G HN 0.883 nan 8.290 nan 0.000 0.668 151 I N 1.545 122.093 120.570 -0.038 0.000 2.325 151 I HA 0.583 4.754 4.170 0.001 0.000 0.291 151 I C -0.114 175.980 176.117 -0.039 0.000 1.019 151 I CA -0.853 60.415 61.300 -0.054 0.000 1.302 151 I CB 0.878 38.826 38.000 -0.086 0.000 1.401 151 I HN 0.306 nan 8.210 nan 0.000 0.485 152 V N 8.103 127.998 119.914 -0.032 0.000 2.481 152 V HA 0.322 4.443 4.120 0.001 0.000 0.286 152 V C -0.234 175.854 176.094 -0.011 0.000 1.042 152 V CA -0.689 61.600 62.300 -0.018 0.000 0.928 152 V CB 1.524 33.339 31.823 -0.015 0.000 0.986 152 V HN 0.571 nan 8.190 nan 0.000 0.462 153 L N 3.918 125.138 121.223 -0.004 0.000 2.319 153 L HA 0.652 4.992 4.340 0.001 0.000 0.281 153 L C -0.774 176.104 176.870 0.013 0.000 1.005 153 L CA 0.176 55.018 54.840 0.005 0.000 0.828 153 L CB 1.414 43.468 42.059 -0.010 0.000 1.227 153 L HN 0.640 nan 8.230 nan 0.000 0.415 154 D N 2.960 123.390 120.400 0.050 0.000 2.461 154 D HA 0.259 4.900 4.640 0.001 0.000 0.240 154 D C -1.152 175.187 176.300 0.064 0.000 1.094 154 D CA 0.106 54.136 54.000 0.051 0.000 0.868 154 D CB 1.416 42.248 40.800 0.053 0.000 1.062 154 D HN 0.409 nan 8.370 nan 0.000 0.530 155 S N 2.293 117.992 115.700 -0.000 0.000 2.434 155 S HA 0.681 5.151 4.470 0.001 0.000 0.318 155 S C 0.354 174.928 174.600 -0.043 0.000 1.062 155 S CA -0.492 57.689 58.200 -0.030 0.000 1.116 155 S CB 0.431 63.593 63.200 -0.063 0.000 0.977 155 S HN 0.518 nan 8.310 nan 0.000 0.480 156 G N 3.014 111.802 108.800 -0.020 0.000 3.099 156 G HA2 0.265 4.225 3.960 0.001 0.000 0.151 156 G HA3 0.265 4.225 3.960 0.001 0.000 0.151 156 G C 0.329 175.200 174.900 -0.048 0.000 1.265 156 G CA -0.165 44.914 45.100 -0.034 0.000 0.981 156 G HN 0.553 nan 8.290 nan 0.000 0.601 157 D N -0.578 119.792 120.400 -0.049 0.000 2.113 157 D HA 0.061 4.702 4.640 0.001 0.000 0.206 157 D C 2.249 178.493 176.300 -0.094 0.000 0.979 157 D CA 1.570 55.529 54.000 -0.068 0.000 0.862 157 D CB -0.399 40.360 40.800 -0.068 0.000 1.013 157 D HN 0.378 nan 8.370 nan 0.000 0.455 158 G N -0.882 107.843 108.800 -0.125 0.000 3.605 158 G HA2 0.420 4.381 3.960 0.001 0.000 0.277 158 G HA3 0.420 4.381 3.960 0.001 0.000 0.277 158 G C -0.657 174.189 174.900 -0.089 0.000 1.093 158 G CA 0.069 45.038 45.100 -0.219 0.000 0.821 158 G HN 0.248 nan 8.290 nan 0.000 0.532 159 V N -2.640 117.251 119.914 -0.038 0.000 2.809 159 V HA 0.475 4.596 4.120 0.001 0.000 0.290 159 V C -0.521 175.524 176.094 -0.081 0.000 1.305 159 V CA -0.967 61.304 62.300 -0.049 0.000 0.939 159 V CB 0.680 32.528 31.823 0.042 0.000 1.081 159 V HN -0.026 nan 8.190 nan 0.000 0.439 160 T N 3.374 117.821 114.554 -0.178 0.000 2.934 160 T HA 0.808 5.159 4.350 0.001 0.000 0.283 160 T C -0.596 173.922 174.700 -0.303 0.000 1.005 160 T CA -0.040 61.972 62.100 -0.146 0.000 1.041 160 T CB 1.207 69.997 68.868 -0.130 0.000 1.042 160 T HN 0.937 nan 8.240 nan 0.000 0.505 161 H N 0.061 119.109 119.070 -0.037 0.000 2.943 161 H HA 0.611 5.167 4.556 0.000 0.000 0.323 161 H C -0.958 174.345 175.328 -0.042 0.000 1.296 161 H CA -0.890 55.138 56.048 -0.034 0.000 1.155 161 H CB 1.581 31.328 29.762 -0.024 0.000 1.882 161 H HN 0.569 nan 8.280 nan 0.000 0.553 162 N N -0.446 118.318 118.700 0.107 0.000 2.431 162 N HA 0.501 5.241 4.740 0.001 0.000 0.275 162 N C -1.972 173.537 175.510 -0.002 0.000 1.091 162 N CA -0.555 52.510 53.050 0.025 0.000 0.922 162 N CB 2.852 41.334 38.487 -0.009 0.000 1.666 162 N HN 0.187 nan 8.380 nan 0.000 0.484 163 V N 2.296 122.186 119.914 -0.039 0.000 2.462 163 V HA 0.493 4.614 4.120 0.001 0.000 0.288 163 V C -2.351 173.683 176.094 -0.100 0.000 1.020 163 V CA -1.256 60.995 62.300 -0.081 0.000 0.857 163 V CB 2.138 33.909 31.823 -0.087 0.000 1.013 163 V HN 0.600 nan 8.190 nan 0.000 0.431 164 P HA 0.358 nan 4.420 nan 0.000 0.274 164 P C -0.429 176.790 177.300 -0.135 0.000 1.470 164 P CA 0.010 63.038 63.100 -0.119 0.000 1.001 164 P CB 0.632 32.260 31.700 -0.120 0.000 1.332 165 I N 4.708 125.228 120.570 -0.083 0.000 2.396 165 I HA 0.279 4.449 4.170 0.001 0.000 0.292 165 I C 0.134 176.286 176.117 0.059 0.000 0.999 165 I CA -0.801 60.458 61.300 -0.068 0.000 1.310 165 I CB 0.700 38.672 38.000 -0.046 0.000 1.404 165 I HN 0.328 nan 8.210 nan 0.000 0.496 166 Y N 5.030 125.275 120.300 -0.091 0.000 2.391 166 Y HA 0.215 4.767 4.550 0.003 0.000 0.341 166 Y C 0.222 176.154 175.900 0.054 0.000 0.965 166 Y CA -0.882 57.214 58.100 -0.007 0.000 1.067 166 Y CB 1.171 39.636 38.460 0.009 0.000 1.199 166 Y HN 0.573 nan 8.280 nan 0.000 0.450 167 E N 4.336 124.252 120.200 -0.472 0.000 2.122 167 E HA -0.252 4.099 4.350 0.001 0.000 0.198 167 E C 0.901 177.437 176.600 -0.107 0.000 1.352 167 E CA 1.597 57.779 56.400 -0.365 0.000 0.705 167 E CB -1.408 27.930 29.700 -0.604 0.000 1.084 167 E HN 1.156 nan 8.360 nan 0.000 0.337 168 G N -0.317 108.472 108.800 -0.017 0.000 2.137 168 G HA2 -0.340 3.621 3.960 0.001 0.000 0.237 168 G HA3 -0.340 3.621 3.960 0.001 0.000 0.237 168 G C -0.452 174.500 174.900 0.086 0.000 1.002 168 G CA 0.342 45.475 45.100 0.055 0.000 0.702 168 G HN 0.410 nan 8.290 nan 0.000 0.515 169 Y N 0.030 120.261 120.300 -0.115 0.000 2.421 169 Y HA 0.648 5.197 4.550 -0.000 0.000 0.339 169 Y C -0.285 175.512 175.900 -0.172 0.000 0.996 169 Y CA -1.489 56.471 58.100 -0.233 0.000 1.046 169 Y CB 1.683 39.921 38.460 -0.370 0.000 1.226 169 Y HN 0.758 nan 8.280 nan 0.000 0.445 170 A N 7.572 129.953 122.820 -0.732 0.000 2.621 170 A HA 0.420 4.741 4.320 0.001 0.000 0.329 170 A C -0.662 176.433 177.584 -0.814 0.000 1.458 170 A CA -0.604 51.076 52.037 -0.595 0.000 1.052 170 A CB -0.819 17.996 19.000 -0.309 0.000 1.142 170 A HN 0.814 nan 8.150 nan 0.000 0.523 171 L N 4.745 125.512 121.223 -0.761 0.000 2.791 171 L HA 0.016 4.356 4.340 0.001 0.000 0.276 171 L C -0.783 175.697 176.870 -0.650 0.000 1.136 171 L CA -0.925 53.479 54.840 -0.726 0.000 1.008 171 L CB 0.586 42.326 42.059 -0.533 0.000 1.348 171 L HN 0.589 nan 8.230 nan 0.000 0.476 172 P HA -0.237 nan 4.420 nan 0.000 0.215 172 P C 1.308 178.477 177.300 -0.217 0.000 1.157 172 P CA 1.632 64.569 63.100 -0.271 0.000 0.868 172 P CB -0.241 31.404 31.700 -0.091 0.000 0.788 173 H N -0.082 118.970 119.070 -0.030 0.000 2.492 173 H HA 0.004 4.562 4.556 0.003 0.000 0.296 173 H C 1.652 176.961 175.328 -0.033 0.000 1.095 173 H CA 1.482 57.517 56.048 -0.022 0.000 1.281 173 H CB -1.043 28.710 29.762 -0.014 0.000 1.374 173 H HN 0.169 nan 8.280 nan 0.000 0.545 174 A N 1.860 124.630 122.820 -0.083 0.000 2.044 174 A HA 0.200 4.520 4.320 0.001 0.000 0.213 174 A C 1.495 179.050 177.584 -0.048 0.000 1.169 174 A CA -0.416 51.598 52.037 -0.039 0.000 0.724 174 A CB -0.136 18.828 19.000 -0.059 0.000 0.840 174 A HN 0.231 nan 8.150 nan 0.000 0.463 175 I N 1.551 122.076 120.570 -0.074 0.000 3.076 175 I HA -0.106 4.065 4.170 0.001 0.000 0.287 175 I C 0.364 176.491 176.117 0.017 0.000 1.204 175 I CA 0.337 61.614 61.300 -0.039 0.000 1.370 175 I CB -0.204 37.762 38.000 -0.057 0.000 1.444 175 I HN 0.370 nan 8.210 nan 0.000 0.549 176 M N 7.603 127.219 119.600 0.028 0.000 2.573 176 M HA 0.559 5.039 4.480 0.001 0.000 0.309 176 M C -0.271 176.049 176.300 0.034 0.000 1.202 176 M CA -0.144 55.164 55.300 0.015 0.000 0.975 176 M CB 1.447 34.038 32.600 -0.014 0.000 1.600 176 M HN 0.475 nan 8.290 nan 0.000 0.479 177 R N 1.867 122.324 120.500 -0.072 0.000 2.643 177 R HA 0.751 5.091 4.340 0.001 0.000 0.269 177 R C -2.393 173.767 176.300 -0.233 0.000 1.037 177 R CA -0.618 55.327 56.100 -0.258 0.000 0.894 177 R CB 1.337 31.560 30.300 -0.129 0.000 1.238 177 R HN 0.670 nan 8.270 nan 0.000 0.459 178 L N 2.317 123.361 121.223 -0.298 0.000 2.493 178 L HA 0.354 4.695 4.340 0.001 0.000 0.265 178 L C -1.275 175.520 176.870 -0.126 0.000 0.954 178 L CA -0.365 54.374 54.840 -0.168 0.000 0.844 178 L CB 2.469 44.445 42.059 -0.137 0.000 1.302 178 L HN 0.663 nan 8.230 nan 0.000 0.405 179 D N 3.699 124.067 120.400 -0.055 0.000 3.133 179 D HA 0.534 5.175 4.640 0.001 0.000 0.288 179 D C -0.948 175.382 176.300 0.049 0.000 1.346 179 D CA 0.228 54.258 54.000 0.050 0.000 0.934 179 D CB 0.458 41.247 40.800 -0.018 0.000 1.042 179 D HN 0.189 nan 8.370 nan 0.000 0.506 180 L N 0.443 121.665 121.223 -0.001 0.000 2.753 180 L HA 0.650 4.990 4.340 0.001 0.000 0.259 180 L C -1.097 175.748 176.870 -0.041 0.000 0.958 180 L CA -0.043 54.786 54.840 -0.017 0.000 0.955 180 L CB 0.695 42.732 42.059 -0.036 0.000 1.317 180 L HN 0.174 nan 8.230 nan 0.000 0.436 181 A N 3.091 125.891 122.820 -0.035 0.000 2.493 181 A HA 0.656 4.976 4.320 0.001 0.000 0.165 181 A C 1.183 178.763 177.584 -0.007 0.000 1.265 181 A CA 0.384 52.403 52.037 -0.030 0.000 2.312 181 A CB -0.784 18.188 19.000 -0.048 0.000 2.748 181 A HN 0.756 nan 8.150 nan 0.000 1.115 182 G N -0.199 108.590 108.800 -0.019 0.000 2.440 182 G HA2 -0.173 3.788 3.960 0.001 0.000 0.218 182 G HA3 -0.173 3.788 3.960 0.001 0.000 0.218 182 G C 1.551 176.453 174.900 0.004 0.000 1.154 182 G CA 1.467 46.566 45.100 -0.001 0.000 0.767 182 G HN 0.529 nan 8.290 nan 0.000 0.552 183 R N 0.135 120.615 120.500 -0.034 0.000 2.062 183 R HA 0.006 4.346 4.340 0.001 0.000 0.226 183 R C 2.381 178.676 176.300 -0.008 0.000 1.125 183 R CA 1.348 57.425 56.100 -0.038 0.000 0.966 183 R CB -0.192 30.051 30.300 -0.095 0.000 0.861 183 R HN 0.321 nan 8.270 nan 0.000 0.433 184 D N 0.312 120.707 120.400 -0.007 0.000 2.158 184 D HA -0.200 4.441 4.640 0.001 0.000 0.197 184 D C 1.497 177.830 176.300 0.055 0.000 0.995 184 D CA 1.040 55.049 54.000 0.015 0.000 0.846 184 D CB -0.018 40.778 40.800 -0.006 0.000 0.941 184 D HN 0.083 nan 8.370 nan 0.000 0.456 185 L N 0.160 121.421 121.223 0.064 0.000 2.072 185 L HA -0.062 4.278 4.340 0.001 0.000 0.205 185 L C 2.388 179.324 176.870 0.110 0.000 1.079 185 L CA 1.466 56.376 54.840 0.115 0.000 0.752 185 L CB -0.795 41.345 42.059 0.135 0.000 0.906 185 L HN 0.022 nan 8.230 nan 0.000 0.436 186 T N -1.109 113.484 114.554 0.065 0.000 2.821 186 T HA -0.136 4.215 4.350 0.001 0.000 0.267 186 T C 1.384 176.095 174.700 0.019 0.000 1.046 186 T CA 1.308 63.423 62.100 0.025 0.000 1.139 186 T CB -0.220 68.651 68.868 0.004 0.000 0.871 186 T HN 0.256 nan 8.240 nan 0.000 0.454 187 D N 0.141 120.566 120.400 0.043 0.000 2.178 187 D HA -0.059 4.582 4.640 0.001 0.000 0.201 187 D C 1.600 177.965 176.300 0.109 0.000 0.980 187 D CA 0.708 54.744 54.000 0.060 0.000 0.842 187 D CB -0.292 40.544 40.800 0.060 0.000 0.948 187 D HN 0.378 nan 8.370 nan 0.000 0.472 188 Y N 1.145 121.441 120.300 -0.006 0.000 2.163 188 Y HA -0.109 4.442 4.550 0.001 0.000 0.288 188 Y C 2.071 177.967 175.900 -0.006 0.000 1.136 188 Y CA 0.771 58.865 58.100 -0.011 0.000 1.147 188 Y CB -0.601 37.835 38.460 -0.040 0.000 0.987 188 Y HN -0.070 nan 8.280 nan 0.000 0.509 189 L N 0.007 121.144 121.223 -0.143 0.000 2.079 189 L HA -0.204 4.136 4.340 0.001 0.000 0.210 189 L C 2.365 179.167 176.870 -0.114 0.000 1.081 189 L CA 2.037 56.754 54.840 -0.205 0.000 0.752 189 L CB -0.920 41.066 42.059 -0.121 0.000 0.896 189 L HN 0.395 nan 8.230 nan 0.000 0.433 190 M N -0.293 119.285 119.600 -0.037 0.000 2.073 190 M HA -0.288 4.193 4.480 0.001 0.000 0.258 190 M C 2.190 178.554 176.300 0.106 0.000 1.070 190 M CA 2.047 57.389 55.300 0.069 0.000 1.103 190 M CB -0.321 32.313 32.600 0.057 0.000 1.321 190 M HN 0.167 nan 8.290 nan 0.000 0.405 191 K N -0.093 120.306 120.400 -0.003 0.000 2.026 191 K HA -0.141 4.180 4.320 0.001 0.000 0.208 191 K C 1.941 178.494 176.600 -0.079 0.000 1.048 191 K CA 2.101 58.377 56.287 -0.018 0.000 0.929 191 K CB -0.759 31.735 32.500 -0.009 0.000 0.713 191 K HN 0.653 nan 8.250 nan 0.000 0.439 192 I N -1.235 119.199 120.570 -0.227 0.000 2.202 192 I HA -0.217 3.954 4.170 0.001 0.000 0.242 192 I C 1.653 177.724 176.117 -0.076 0.000 1.091 192 I CA 1.179 62.349 61.300 -0.217 0.000 1.368 192 I CB -0.473 37.289 38.000 -0.396 0.000 1.058 192 I HN -0.072 nan 8.210 nan 0.000 0.410 193 L N 2.047 123.269 121.223 -0.002 0.000 2.261 193 L HA -0.160 4.180 4.340 0.001 0.000 0.216 193 L C 2.901 179.831 176.870 0.101 0.000 1.114 193 L CA 2.413 57.322 54.840 0.116 0.000 0.777 193 L CB -1.672 40.538 42.059 0.251 0.000 0.910 193 L HN 0.637 nan 8.230 nan 0.000 0.440 194 T N -4.186 110.366 114.554 -0.003 0.000 2.942 194 T HA -0.138 4.212 4.350 0.001 0.000 0.265 194 T C 1.784 176.435 174.700 -0.082 0.000 1.062 194 T CA 0.918 62.947 62.100 -0.118 0.000 1.139 194 T CB -0.126 68.672 68.868 -0.117 0.000 0.883 194 T HN 0.339 nan 8.240 nan 0.000 0.468 195 E N 0.970 121.142 120.200 -0.047 0.000 2.070 195 E HA -0.183 4.168 4.350 0.001 0.000 0.197 195 E C 2.470 179.038 176.600 -0.053 0.000 1.004 195 E CA 1.066 57.441 56.400 -0.043 0.000 0.805 195 E CB -0.136 29.544 29.700 -0.034 0.000 0.744 195 E HN 0.479 nan 8.360 nan 0.000 0.451 196 R N -1.723 118.757 120.500 -0.033 0.000 2.193 196 R HA -0.097 4.244 4.340 0.001 0.000 0.229 196 R C 1.247 177.453 176.300 -0.157 0.000 1.110 196 R CA 1.298 57.379 56.100 -0.032 0.000 0.988 196 R CB 0.197 30.542 30.300 0.074 0.000 0.871 196 R HN 0.341 nan 8.270 nan 0.000 0.458 197 G N -1.707 106.951 108.800 -0.237 0.000 4.460 197 G HA2 -0.138 3.823 3.960 0.001 0.000 0.182 197 G HA3 -0.138 3.823 3.960 0.001 0.000 0.182 197 G C -0.805 173.831 174.900 -0.441 0.000 1.512 197 G CA -0.519 44.314 45.100 -0.445 0.000 0.856 197 G HN 0.167 nan 8.290 nan 0.000 0.289 198 Y N 2.719 122.839 120.300 -0.300 0.000 2.802 198 Y HA 0.453 5.004 4.550 0.001 0.000 0.351 198 Y C 1.057 176.465 175.900 -0.821 0.000 1.237 198 Y CA 0.623 58.420 58.100 -0.505 0.000 1.599 198 Y CB 0.833 38.951 38.460 -0.570 0.000 1.214 198 Y HN 0.100 nan 8.280 nan 0.000 0.520 199 S N 5.556 121.029 115.700 -0.378 0.000 2.642 199 S HA 0.295 4.766 4.470 0.001 0.000 0.309 199 S C -0.229 174.296 174.600 -0.124 0.000 1.125 199 S CA -0.740 57.298 58.200 -0.271 0.000 1.055 199 S CB -0.697 62.425 63.200 -0.132 0.000 1.157 199 S HN 0.517 nan 8.310 nan 0.000 0.513 200 F N 4.126 124.116 119.950 0.068 0.000 2.662 200 F HA 0.071 4.599 4.527 0.001 0.000 0.343 200 F C 1.684 177.507 175.800 0.038 0.000 1.302 200 F CA -0.753 57.280 58.000 0.054 0.000 1.142 200 F CB -0.039 38.990 39.000 0.047 0.000 1.524 200 F HN 0.490 nan 8.300 nan 0.000 0.668 201 V N -1.095 118.930 119.914 0.186 0.000 2.599 201 V HA -0.015 4.105 4.120 0.001 0.000 0.245 201 V C 1.123 177.277 176.094 0.100 0.000 1.046 201 V CA 1.106 63.474 62.300 0.112 0.000 1.065 201 V CB -0.403 31.461 31.823 0.069 0.000 0.703 201 V HN 0.552 nan 8.190 nan 0.000 0.464 202 T N -1.452 113.166 114.554 0.106 0.000 2.884 202 T HA 0.357 4.708 4.350 0.001 0.000 0.277 202 T C 1.367 176.104 174.700 0.062 0.000 0.976 202 T CA 0.513 62.657 62.100 0.073 0.000 0.956 202 T CB 1.019 69.924 68.868 0.063 0.000 1.113 202 T HN 0.605 nan 8.240 nan 0.000 0.554 203 T N -0.591 113.986 114.554 0.039 0.000 2.614 203 T HA -0.102 4.248 4.350 0.001 0.000 0.263 203 T C 2.393 177.098 174.700 0.007 0.000 1.055 203 T CA 1.272 63.385 62.100 0.021 0.000 1.162 203 T CB -1.350 67.527 68.868 0.016 0.000 0.863 203 T HN 0.877 nan 8.240 nan 0.000 0.414 204 A N 1.766 124.595 122.820 0.015 0.000 1.986 204 A HA -0.172 4.149 4.320 0.001 0.000 0.220 204 A C 2.285 179.867 177.584 -0.003 0.000 1.171 204 A CA 2.057 54.098 52.037 0.007 0.000 0.640 204 A CB -0.899 18.115 19.000 0.023 0.000 0.811 204 A HN 0.753 nan 8.150 nan 0.000 0.451 205 E N -0.710 119.516 120.200 0.042 0.000 2.028 205 E HA -0.162 4.188 4.350 0.001 0.000 0.191 205 E C 2.421 178.894 176.600 -0.211 0.000 0.988 205 E CA 1.240 57.690 56.400 0.083 0.000 0.799 205 E CB -0.150 29.732 29.700 0.304 0.000 0.755 205 E HN 0.565 nan 8.360 nan 0.000 0.447 206 R N 0.571 121.002 120.500 -0.116 0.000 2.066 206 R HA -0.138 4.203 4.340 0.001 0.000 0.232 206 R C 2.349 178.482 176.300 -0.278 0.000 1.131 206 R CA 1.194 57.162 56.100 -0.221 0.000 0.955 206 R CB -0.229 30.052 30.300 -0.032 0.000 0.851 206 R HN 0.043 nan 8.270 nan 0.000 0.432 207 E N 1.447 121.557 120.200 -0.151 0.000 2.086 207 E HA -0.223 4.128 4.350 0.001 0.000 0.200 207 E C 1.851 178.369 176.600 -0.136 0.000 1.012 207 E CA 1.805 58.141 56.400 -0.107 0.000 0.812 207 E CB -0.324 29.346 29.700 -0.051 0.000 0.743 207 E HN 0.502 nan 8.360 nan 0.000 0.453 208 I N -2.426 118.042 120.570 -0.170 0.000 2.423 208 I HA -0.195 3.976 4.170 0.001 0.000 0.254 208 I C 1.902 177.898 176.117 -0.203 0.000 1.151 208 I CA 0.815 62.042 61.300 -0.123 0.000 1.421 208 I CB -0.517 37.466 38.000 -0.028 0.000 1.079 208 I HN -0.093 nan 8.210 nan 0.000 0.431 209 V N 1.458 121.181 119.914 -0.318 0.000 2.688 209 V HA -0.237 3.884 4.120 0.001 0.000 0.256 209 V C 2.843 178.835 176.094 -0.170 0.000 1.084 209 V CA 1.753 63.886 62.300 -0.277 0.000 1.103 209 V CB -1.055 30.583 31.823 -0.309 0.000 0.688 209 V HN 0.488 nan 8.190 nan 0.000 0.480 210 R N -0.017 120.405 120.500 -0.130 0.000 2.073 210 R HA -0.209 4.132 4.340 0.001 0.000 0.234 210 R C 2.122 178.372 176.300 -0.084 0.000 1.134 210 R CA 2.132 58.186 56.100 -0.078 0.000 0.952 210 R CB -0.536 29.733 30.300 -0.052 0.000 0.850 210 R HN 0.569 nan 8.270 nan 0.000 0.433 211 D N 0.194 120.530 120.400 -0.108 0.000 2.183 211 D HA -0.046 4.595 4.640 0.001 0.000 0.203 211 D C 1.879 178.028 176.300 -0.252 0.000 0.969 211 D CA 0.643 54.570 54.000 -0.121 0.000 0.842 211 D CB 0.093 40.865 40.800 -0.046 0.000 0.957 211 D HN 0.152 nan 8.370 nan 0.000 0.484 212 I N 0.244 120.602 120.570 -0.353 0.000 2.252 212 I HA -0.192 3.979 4.170 0.001 0.000 0.245 212 I C 2.470 178.474 176.117 -0.188 0.000 1.102 212 I CA 0.760 61.829 61.300 -0.386 0.000 1.385 212 I CB -0.336 37.437 38.000 -0.378 0.000 1.064 212 I HN 0.015 nan 8.210 nan 0.000 0.414 213 K N 1.387 121.716 120.400 -0.118 0.000 2.103 213 K HA -0.226 4.095 4.320 0.001 0.000 0.207 213 K C 1.777 178.432 176.600 0.093 0.000 1.048 213 K CA 1.758 58.034 56.287 -0.018 0.000 0.930 213 K CB 0.047 32.561 32.500 0.024 0.000 0.716 213 K HN 0.435 nan 8.250 nan 0.000 0.444 214 E N -0.154 120.068 120.200 0.036 0.000 2.060 214 E HA -0.109 4.242 4.350 0.001 0.000 0.189 214 E C 1.998 178.628 176.600 0.051 0.000 0.974 214 E CA 0.784 57.221 56.400 0.063 0.000 0.808 214 E CB 0.119 29.825 29.700 0.009 0.000 0.768 214 E HN 0.052 nan 8.360 nan 0.000 0.453 215 K N 0.870 121.258 120.400 -0.020 0.000 1.967 215 K HA -0.037 4.283 4.320 0.001 0.000 0.212 215 K C 2.012 178.628 176.600 0.028 0.000 1.044 215 K CA 1.219 57.496 56.287 -0.016 0.000 0.942 215 K CB -0.406 32.038 32.500 -0.093 0.000 0.726 215 K HN 0.022 nan 8.250 nan 0.000 0.440 216 L N 0.009 121.224 121.223 -0.014 0.000 2.307 216 L HA 0.072 4.413 4.340 0.001 0.000 0.211 216 L C 0.393 177.345 176.870 0.138 0.000 1.099 216 L CA -0.310 54.558 54.840 0.047 0.000 0.816 216 L CB -0.055 41.982 42.059 -0.036 0.000 0.952 216 L HN 0.067 nan 8.230 nan 0.000 0.455 217 C N 0.916 120.245 119.300 0.048 0.000 2.378 217 C HA -0.108 4.353 4.460 0.001 0.000 0.395 217 C C 0.121 175.217 174.990 0.176 0.000 1.476 217 C CA 0.221 59.236 59.018 -0.004 0.000 1.541 217 C CB -1.709 25.870 27.740 -0.268 0.000 2.524 217 C HN 0.191 nan 8.230 nan 0.000 0.595 218 Y N 0.398 120.669 120.300 -0.048 0.000 2.492 218 Y HA 0.485 5.036 4.550 0.001 0.000 0.346 218 Y C -0.222 175.710 175.900 0.053 0.000 0.997 218 Y CA -0.826 57.303 58.100 0.049 0.000 1.025 218 Y CB 1.570 40.093 38.460 0.106 0.000 1.263 218 Y HN 0.389 nan 8.280 nan 0.000 0.454 219 V N 3.972 123.990 119.914 0.173 0.000 2.333 219 V HA 0.505 4.626 4.120 0.001 0.000 0.274 219 V C 0.211 176.379 176.094 0.122 0.000 1.028 219 V CA -1.045 61.330 62.300 0.126 0.000 0.851 219 V CB 0.669 32.543 31.823 0.085 0.000 1.000 219 V HN 0.878 nan 8.190 nan 0.000 0.456 220 A N 6.964 129.885 122.820 0.168 0.000 2.567 220 A HA 0.340 4.661 4.320 0.001 0.000 0.240 220 A C 0.209 177.781 177.584 -0.020 0.000 1.053 220 A CA 0.024 52.106 52.037 0.075 0.000 0.755 220 A CB -0.103 18.979 19.000 0.136 0.000 0.978 220 A HN 0.853 nan 8.150 nan 0.000 0.507 221 L N 1.662 122.863 121.223 -0.037 0.000 2.255 221 L HA 0.552 4.893 4.340 0.001 0.000 0.289 221 L C -0.088 176.748 176.870 -0.057 0.000 1.046 221 L CA -0.249 54.549 54.840 -0.071 0.000 0.816 221 L CB -0.592 41.430 42.059 -0.061 0.000 1.197 221 L HN 0.935 nan 8.230 nan 0.000 0.427 222 D N 1.986 122.358 120.400 -0.047 0.000 6.013 222 D HA -0.286 4.355 4.640 0.001 0.000 0.242 222 D C 0.039 176.367 176.300 0.046 0.000 1.609 222 D CA 0.386 54.382 54.000 -0.007 0.000 1.473 222 D CB -0.150 40.633 40.800 -0.029 0.000 0.711 222 D HN 0.582 nan 8.370 nan 0.000 0.388 223 F N 3.566 123.477 119.950 -0.064 0.000 2.569 223 F HA 0.151 4.678 4.527 0.001 0.000 0.295 223 F C 1.962 177.759 175.800 -0.005 0.000 1.115 223 F CA 1.316 59.305 58.000 -0.020 0.000 1.450 223 F CB 0.062 39.086 39.000 0.040 0.000 1.107 223 F HN 0.571 nan 8.300 nan 0.000 0.563 224 E N 0.354 120.525 120.200 -0.048 0.000 2.006 224 E HA -0.216 4.135 4.350 0.001 0.000 0.192 224 E C 1.805 178.304 176.600 -0.168 0.000 0.993 224 E CA 1.371 57.698 56.400 -0.122 0.000 0.808 224 E CB -0.414 29.266 29.700 -0.033 0.000 0.764 224 E HN 0.414 nan 8.360 nan 0.000 0.449 225 N N 0.602 119.228 118.700 -0.123 0.000 2.018 225 N HA -0.185 4.555 4.740 0.001 0.000 0.196 225 N C 1.858 177.255 175.510 -0.188 0.000 1.043 225 N CA 1.220 54.193 53.050 -0.128 0.000 0.856 225 N CB -0.309 38.119 38.487 -0.099 0.000 1.042 225 N HN 0.259 nan 8.380 nan 0.000 0.423 226 E N 0.967 121.009 120.200 -0.263 0.000 2.058 226 E HA -0.201 4.149 4.350 0.001 0.000 0.194 226 E C 1.969 178.325 176.600 -0.406 0.000 0.997 226 E CA 0.980 57.115 56.400 -0.441 0.000 0.801 226 E CB -0.267 29.017 29.700 -0.694 0.000 0.746 226 E HN 0.221 nan 8.360 nan 0.000 0.450 227 M N 0.758 120.146 119.600 -0.354 0.000 2.108 227 M HA -0.156 4.324 4.480 0.001 0.000 0.261 227 M C 2.009 178.275 176.300 -0.056 0.000 1.066 227 M CA 2.055 57.280 55.300 -0.126 0.000 1.107 227 M CB -0.447 31.766 32.600 -0.644 0.000 1.356 227 M HN 0.054 nan 8.290 nan 0.000 0.406 228 A N -1.556 121.188 122.820 -0.126 0.000 1.872 228 A HA -0.092 4.229 4.320 0.001 0.000 0.214 228 A C 2.202 179.756 177.584 -0.049 0.000 1.187 228 A CA 2.050 54.044 52.037 -0.073 0.000 0.614 228 A CB -1.344 17.608 19.000 -0.081 0.000 0.826 228 A HN 0.546 nan 8.150 nan 0.000 0.442 229 T N 0.564 115.072 114.554 -0.077 0.000 2.759 229 T HA -0.104 4.247 4.350 0.001 0.000 0.269 229 T C 2.150 176.830 174.700 -0.033 0.000 1.042 229 T CA 1.607 63.667 62.100 -0.067 0.000 1.140 229 T CB -0.453 68.353 68.868 -0.104 0.000 0.864 229 T HN 0.598 nan 8.240 nan 0.000 0.455 230 A N 1.295 124.116 122.820 0.002 0.000 1.940 230 A HA 0.199 4.519 4.320 0.001 0.000 0.219 230 A C 1.923 179.538 177.584 0.053 0.000 1.176 230 A CA 1.459 53.544 52.037 0.080 0.000 0.631 230 A CB -0.595 18.572 19.000 0.279 0.000 0.814 230 A HN 0.505 nan 8.150 nan 0.000 0.446 231 A N -0.146 122.695 122.820 0.034 0.000 3.260 231 A HA 0.557 4.878 4.320 0.001 0.000 0.268 231 A C 0.993 178.578 177.584 0.002 0.000 1.491 231 A CA 0.565 52.612 52.037 0.017 0.000 1.181 231 A CB -0.657 18.350 19.000 0.012 0.000 1.137 231 A HN 0.813 nan 8.150 nan 0.000 0.642 232 S N -0.841 114.859 115.700 0.000 0.000 3.733 232 S HA 0.292 4.763 4.470 0.001 0.000 0.178 232 S C 1.392 175.989 174.600 -0.006 0.000 1.032 232 S CA 0.887 59.083 58.200 -0.007 0.000 1.191 232 S CB -0.203 62.988 63.200 -0.015 0.000 1.657 232 S HN 0.892 nan 8.310 nan 0.000 0.863 233 S N 0.870 116.565 115.700 -0.008 0.000 3.036 233 S HA 0.494 4.965 4.470 0.001 0.000 0.194 233 S C 0.969 175.565 174.600 -0.006 0.000 0.797 233 S CA 0.898 59.094 58.200 -0.006 0.000 0.822 233 S CB -0.797 62.399 63.200 -0.007 0.000 0.810 233 S HN 1.637 nan 8.310 nan 0.000 0.629 234 S N 0.380 116.073 115.700 -0.012 0.000 3.238 234 S HA -0.190 4.280 4.470 0.001 0.000 0.635 234 S C 0.471 175.063 174.600 -0.014 0.000 2.771 234 S CA 0.811 59.001 58.200 -0.017 0.000 2.973 234 S CB -1.636 61.551 63.200 -0.021 0.000 0.332 234 S HN 1.098 nan 8.310 nan 0.000 1.788 235 S N -1.031 114.656 115.700 -0.021 0.000 3.006 235 S HA 0.715 5.186 4.470 0.001 0.000 0.225 235 S C 0.794 175.388 174.600 -0.009 0.000 1.097 235 S CA 0.331 58.519 58.200 -0.020 0.000 1.260 235 S CB -0.189 62.990 63.200 -0.035 0.000 1.085 235 S HN 1.363 nan 8.310 nan 0.000 0.568 236 L N -0.312 120.899 121.223 -0.019 0.000 4.423 236 L HA -0.138 4.202 4.340 0.001 0.000 0.380 236 L C 0.080 176.961 176.870 0.018 0.000 0.737 236 L CA 1.352 56.200 54.840 0.013 0.000 2.597 236 L CB -2.488 39.635 42.059 0.107 0.000 0.969 236 L HN 0.601 nan 8.230 nan 0.000 0.664 237 E N 1.721 121.931 120.200 0.016 0.000 2.491 237 E HA 0.282 4.632 4.350 0.001 0.000 0.250 237 E C 0.370 176.978 176.600 0.013 0.000 1.061 237 E CA 0.731 57.142 56.400 0.018 0.000 0.942 237 E CB 0.736 30.447 29.700 0.019 0.000 0.957 237 E HN 0.185 nan 8.360 nan 0.000 0.480 238 K N 0.645 121.055 120.400 0.017 0.000 2.556 238 K HA 0.419 4.739 4.320 0.001 0.000 0.274 238 K C -1.237 175.385 176.600 0.037 0.000 0.966 238 K CA -0.517 55.783 56.287 0.022 0.000 0.865 238 K CB 1.637 34.144 32.500 0.012 0.000 1.444 238 K HN 0.261 nan 8.250 nan 0.000 0.433 239 S N 0.685 116.418 115.700 0.055 0.000 2.638 239 S HA 0.620 5.091 4.470 0.001 0.000 0.302 239 S C -1.812 172.872 174.600 0.141 0.000 1.096 239 S CA -0.695 57.550 58.200 0.075 0.000 0.953 239 S CB 1.193 64.427 63.200 0.057 0.000 1.107 239 S HN 0.516 nan 8.310 nan 0.000 0.503 240 Y N 0.504 120.785 120.300 -0.032 0.000 2.513 240 Y HA 0.375 4.926 4.550 0.001 0.000 0.340 240 Y C -0.980 174.901 175.900 -0.030 0.000 1.055 240 Y CA -0.669 57.413 58.100 -0.030 0.000 1.020 240 Y CB 1.090 39.523 38.460 -0.044 0.000 1.301 240 Y HN 0.523 nan 8.280 nan 0.000 0.453 241 E N 4.932 124.825 120.200 -0.512 0.000 2.316 241 E HA 0.117 4.468 4.350 0.001 0.000 0.275 241 E C -0.665 175.550 176.600 -0.642 0.000 1.029 241 E CA -0.141 55.993 56.400 -0.444 0.000 0.871 241 E CB 1.603 31.114 29.700 -0.315 0.000 1.022 241 E HN 0.600 nan 8.360 nan 0.000 0.418 242 L N 5.120 126.174 121.223 -0.282 0.000 2.475 242 L HA 0.067 4.407 4.340 0.001 0.000 0.212 242 L C -0.942 175.851 176.870 -0.127 0.000 1.204 242 L CA -0.700 54.050 54.840 -0.151 0.000 0.843 242 L CB -0.341 41.711 42.059 -0.013 0.000 1.360 242 L HN 0.422 nan 8.230 nan 0.000 0.527 243 P HA -0.086 nan 4.420 nan 0.000 0.225 243 P C -0.472 176.815 177.300 -0.022 0.000 1.148 243 P CA 1.062 64.146 63.100 -0.026 0.000 0.779 243 P CB -0.128 31.576 31.700 0.007 0.000 0.780 244 D N -1.411 118.979 120.400 -0.016 0.000 2.723 244 D HA 0.168 4.809 4.640 0.001 0.000 0.247 244 D C 0.880 177.164 176.300 -0.026 0.000 1.134 244 D CA -0.487 53.506 54.000 -0.012 0.000 1.099 244 D CB 0.134 40.941 40.800 0.011 0.000 1.287 244 D HN -0.114 nan 8.370 nan 0.000 0.634 245 G N -0.868 107.925 108.800 -0.013 0.000 3.233 245 G HA2 0.006 3.966 3.960 0.001 0.000 0.227 245 G HA3 0.006 3.966 3.960 0.001 0.000 0.227 245 G C 0.505 175.405 174.900 0.000 0.000 1.175 245 G CA -0.189 44.901 45.100 -0.017 0.000 0.781 245 G HN 0.400 nan 8.290 nan 0.000 0.542 246 Q N 1.220 121.033 119.800 0.021 0.000 2.304 246 Q HA 0.361 4.702 4.340 0.001 0.000 0.260 246 Q C 0.332 176.366 176.000 0.056 0.000 0.965 246 Q CA -0.482 55.356 55.803 0.059 0.000 0.898 246 Q CB 1.379 30.176 28.738 0.099 0.000 1.196 246 Q HN 0.184 nan 8.270 nan 0.000 0.402 247 V N 2.687 122.646 119.914 0.075 0.000 2.686 247 V HA 0.339 4.460 4.120 0.001 0.000 0.295 247 V C 0.072 176.219 176.094 0.088 0.000 1.055 247 V CA -0.472 61.866 62.300 0.064 0.000 1.050 247 V CB 0.895 32.755 31.823 0.063 0.000 0.984 247 V HN 0.786 nan 8.190 nan 0.000 0.482 248 I N 4.328 124.872 120.570 -0.044 0.000 2.307 248 I HA 0.318 4.488 4.170 0.001 0.000 0.287 248 I C 0.625 176.694 176.117 -0.080 0.000 1.054 248 I CA 0.064 61.176 61.300 -0.313 0.000 1.218 248 I CB 1.038 38.751 38.000 -0.479 0.000 1.398 248 I HN 1.010 nan 8.210 nan 0.000 0.475 249 T N 7.891 122.491 114.554 0.078 0.000 2.851 249 T HA 0.389 4.740 4.350 0.001 0.000 0.298 249 T C -0.190 174.547 174.700 0.063 0.000 0.977 249 T CA -0.381 61.777 62.100 0.096 0.000 1.126 249 T CB 0.056 69.005 68.868 0.134 0.000 0.916 249 T HN 0.382 nan 8.240 nan 0.000 0.529 250 I N 3.585 124.169 120.570 0.023 0.000 2.646 250 I HA 0.660 4.830 4.170 0.001 0.000 0.299 250 I C 0.903 177.019 176.117 -0.002 0.000 1.036 250 I CA -0.914 60.383 61.300 -0.006 0.000 1.074 250 I CB 1.151 39.126 38.000 -0.041 0.000 1.258 250 I HN 0.868 nan 8.210 nan 0.000 0.430 251 G N 4.372 113.160 108.800 -0.020 0.000 3.302 251 G HA2 0.041 4.002 3.960 0.001 0.000 0.137 251 G HA3 0.041 4.002 3.960 0.001 0.000 0.137 251 G C -0.072 174.823 174.900 -0.007 0.000 1.353 251 G CA -0.357 44.751 45.100 0.012 0.000 0.965 251 G HN 0.579 nan 8.290 nan 0.000 0.564 252 N N 1.249 119.914 118.700 -0.059 0.000 2.994 252 N HA 0.478 5.219 4.740 0.001 0.000 0.306 252 N C -0.106 175.205 175.510 -0.331 0.000 1.348 252 N CA 0.034 53.010 53.050 -0.124 0.000 1.109 252 N CB 1.071 39.547 38.487 -0.017 0.000 1.415 252 N HN 0.243 nan 8.380 nan 0.000 0.529 253 E N -0.457 119.436 120.200 -0.511 0.000 2.714 253 E HA 0.088 4.438 4.350 0.001 0.000 0.240 253 E C 1.301 177.644 176.600 -0.429 0.000 1.102 253 E CA -0.076 56.093 56.400 -0.384 0.000 1.758 253 E CB -0.051 29.526 29.700 -0.205 0.000 2.849 253 E HN 0.081 nan 8.360 nan 0.000 1.071 254 R N 0.500 120.797 120.500 -0.338 0.000 2.117 254 R HA -0.150 4.191 4.340 0.001 0.000 0.243 254 R C 1.769 178.025 176.300 -0.075 0.000 1.143 254 R CA 2.194 58.204 56.100 -0.151 0.000 0.968 254 R CB -0.220 30.056 30.300 -0.040 0.000 0.863 254 R HN 0.283 nan 8.270 nan 0.000 0.444 255 F N -2.025 117.939 119.950 0.024 0.000 2.698 255 F HA 0.313 4.840 4.527 0.001 0.000 0.295 255 F C 1.784 177.637 175.800 0.088 0.000 1.124 255 F CA -0.393 57.651 58.000 0.074 0.000 1.426 255 F CB -0.209 38.863 39.000 0.120 0.000 1.120 255 F HN -0.234 nan 8.300 nan 0.000 0.583 256 R N 1.042 121.342 120.500 -0.333 0.000 2.096 256 R HA -0.134 4.206 4.340 0.001 0.000 0.235 256 R C 2.238 178.579 176.300 0.068 0.000 1.127 256 R CA 1.843 57.905 56.100 -0.062 0.000 0.968 256 R CB -0.988 29.272 30.300 -0.067 0.000 0.861 256 R HN 0.590 nan 8.270 nan 0.000 0.440 257 C N -0.529 118.757 119.300 -0.023 0.000 2.429 257 C HA 0.041 4.501 4.460 0.001 0.000 0.277 257 C C -0.531 174.445 174.990 -0.023 0.000 1.262 257 C CA 0.169 59.208 59.018 0.035 0.000 1.733 257 C CB -1.628 26.040 27.740 -0.119 0.000 2.010 257 C HN 0.224 nan 8.230 nan 0.000 0.483 258 P HA -0.058 nan 4.420 nan 0.000 0.221 258 P C 1.535 178.855 177.300 0.034 0.000 1.150 258 P CA 1.578 64.578 63.100 -0.166 0.000 0.800 258 P CB -0.169 31.350 31.700 -0.302 0.000 0.787 259 E N -0.673 119.517 120.200 -0.016 0.000 2.204 259 E HA -0.141 4.210 4.350 0.001 0.000 0.195 259 E C 1.566 178.110 176.600 -0.092 0.000 0.990 259 E CA 1.434 57.770 56.400 -0.106 0.000 0.821 259 E CB -1.246 28.201 29.700 -0.421 0.000 0.750 259 E HN 0.075 nan 8.360 nan 0.000 0.477 260 T N 0.504 114.991 114.554 -0.113 0.000 2.849 260 T HA -0.157 4.193 4.350 0.001 0.000 0.270 260 T C 1.460 176.110 174.700 -0.085 0.000 1.066 260 T CA 1.026 63.013 62.100 -0.189 0.000 1.130 260 T CB -0.253 68.423 68.868 -0.321 0.000 0.864 260 T HN 0.130 nan 8.240 nan 0.000 0.481 261 L N -0.212 121.026 121.223 0.025 0.000 2.275 261 L HA 0.237 4.577 4.340 0.001 0.000 0.215 261 L C -0.062 176.745 176.870 -0.105 0.000 1.119 261 L CA 1.198 56.027 54.840 -0.019 0.000 0.790 261 L CB -0.337 41.753 42.059 0.052 0.000 0.919 261 L HN 0.153 nan 8.230 nan 0.000 0.443 262 F N 0.030 119.979 119.950 -0.001 0.000 2.388 262 F HA 0.407 4.934 4.527 0.001 0.000 0.358 262 F C 0.712 176.552 175.800 0.066 0.000 1.122 262 F CA -0.877 57.187 58.000 0.106 0.000 1.056 262 F CB 0.929 39.963 39.000 0.057 0.000 1.155 262 F HN -0.097 nan 8.300 nan 0.000 0.461 263 Q N 3.140 123.033 119.800 0.155 0.000 2.457 263 Q HA -0.157 4.183 4.340 0.001 0.000 0.333 263 Q C -2.363 173.609 176.000 -0.046 0.000 1.448 263 Q CA -0.072 55.745 55.803 0.024 0.000 0.891 263 Q CB -0.625 28.164 28.738 0.085 0.000 1.142 263 Q HN 0.316 nan 8.270 nan 0.000 0.375 264 P HA 0.087 nan 4.420 nan 0.000 0.219 264 P C -0.659 176.555 177.300 -0.143 0.000 1.832 264 P CA -0.115 62.880 63.100 -0.174 0.000 1.014 264 P CB 0.781 32.359 31.700 -0.204 0.000 1.939 265 S N 2.743 118.391 115.700 -0.088 0.000 3.517 265 S HA 0.152 4.622 4.470 0.001 0.000 0.284 265 S C 0.270 174.900 174.600 0.050 0.000 1.260 265 S CA -0.520 57.670 58.200 -0.018 0.000 0.975 265 S CB -1.062 62.139 63.200 0.000 0.000 1.540 265 S HN 0.055 nan 8.310 nan 0.000 0.506 266 F N 3.101 123.029 119.950 -0.036 0.000 2.456 266 F HA 0.225 4.752 4.527 0.001 0.000 0.306 266 F C 1.123 176.913 175.800 -0.017 0.000 1.278 266 F CA -1.230 56.752 58.000 -0.029 0.000 1.264 266 F CB 0.233 39.214 39.000 -0.033 0.000 1.253 266 F HN 0.412 nan 8.300 nan 0.000 0.554 267 I N 2.152 122.886 120.570 0.274 0.000 2.906 267 I HA 0.123 4.294 4.170 0.001 0.000 0.312 267 I C 0.778 176.904 176.117 0.014 0.000 1.169 267 I CA 1.327 62.668 61.300 0.068 0.000 2.267 267 I CB -1.193 36.788 38.000 -0.031 0.000 1.624 267 I HN 0.732 nan 8.210 nan 0.000 1.067 268 G N 4.461 113.289 108.800 0.046 0.000 2.545 268 G HA2 -0.199 3.761 3.960 0.001 0.000 0.195 268 G HA3 -0.199 3.761 3.960 0.001 0.000 0.195 268 G C 0.052 174.974 174.900 0.037 0.000 1.009 268 G CA -0.149 44.966 45.100 0.025 0.000 0.703 268 G HN 0.424 nan 8.290 nan 0.000 0.479 269 M N 0.822 120.466 119.600 0.073 0.000 2.531 269 M HA 0.725 5.206 4.480 0.001 0.000 0.262 269 M C 0.093 176.422 176.300 0.049 0.000 1.168 269 M CA -0.447 54.893 55.300 0.067 0.000 0.926 269 M CB 0.908 33.577 32.600 0.114 0.000 1.445 269 M HN 0.412 nan 8.290 nan 0.000 0.531 270 E N -1.331 118.881 120.200 0.020 0.000 2.667 270 E HA 0.188 4.538 4.350 0.001 0.000 0.386 270 E C -1.571 175.007 176.600 -0.035 0.000 1.000 270 E CA -0.189 56.205 56.400 -0.011 0.000 0.722 270 E CB -0.041 29.649 29.700 -0.017 0.000 1.529 270 E HN 0.364 nan 8.360 nan 0.000 0.390 271 S N 2.152 117.823 115.700 -0.048 0.000 3.036 271 S HA 0.417 4.888 4.470 0.001 0.000 0.301 271 S C 0.335 174.878 174.600 -0.095 0.000 1.205 271 S CA 0.048 58.208 58.200 -0.067 0.000 0.999 271 S CB -0.172 62.989 63.200 -0.064 0.000 1.337 271 S HN 0.593 nan 8.310 nan 0.000 0.515 272 A N 4.116 126.871 122.820 -0.107 0.000 2.541 272 A HA 0.497 4.818 4.320 0.001 0.000 0.293 272 A C 0.940 178.427 177.584 -0.162 0.000 1.307 272 A CA -0.184 51.756 52.037 -0.162 0.000 0.978 272 A CB -0.468 18.423 19.000 -0.182 0.000 1.111 272 A HN 0.747 nan 8.150 nan 0.000 0.535 273 G N 1.409 110.108 108.800 -0.168 0.000 2.448 273 G HA2 0.481 4.442 3.960 0.001 0.000 0.285 273 G HA3 0.481 4.442 3.960 0.001 0.000 0.285 273 G C 0.813 175.570 174.900 -0.240 0.000 1.176 273 G CA -0.077 44.907 45.100 -0.193 0.000 0.852 273 G HN 0.762 nan 8.290 nan 0.000 0.530 274 I N -0.093 120.340 120.570 -0.228 0.000 4.773 274 I HA -0.384 3.787 4.170 0.001 0.000 0.042 274 I C 2.225 178.330 176.117 -0.020 0.000 0.630 274 I CA 2.627 63.792 61.300 -0.225 0.000 0.606 274 I CB -2.031 35.606 38.000 -0.604 0.000 0.584 274 I HN 0.889 nan 8.210 nan 0.000 0.154 275 H N 2.332 121.324 119.070 -0.131 0.000 2.300 275 H HA -0.033 4.524 4.556 0.001 0.000 0.302 275 H C 1.904 177.269 175.328 0.062 0.000 1.049 275 H CA 2.016 58.082 56.048 0.030 0.000 1.254 275 H CB -1.042 28.798 29.762 0.130 0.000 1.396 275 H HN 0.542 nan 8.280 nan 0.000 0.518 276 E N 0.453 120.665 120.200 0.020 0.000 2.070 276 E HA -0.146 4.205 4.350 0.001 0.000 0.197 276 E C 2.403 179.030 176.600 0.045 0.000 1.004 276 E CA 2.037 58.463 56.400 0.043 0.000 0.805 276 E CB -0.592 29.078 29.700 -0.051 0.000 0.744 276 E HN 0.498 nan 8.360 nan 0.000 0.451 277 T N -0.044 114.502 114.554 -0.013 0.000 2.616 277 T HA -0.325 4.025 4.350 0.001 0.000 0.261 277 T C 1.982 176.688 174.700 0.010 0.000 1.105 277 T CA 2.246 64.334 62.100 -0.019 0.000 1.159 277 T CB -0.714 68.120 68.868 -0.056 0.000 0.856 277 T HN 0.264 nan 8.240 nan 0.000 0.449 278 T N 0.118 114.697 114.554 0.041 0.000 2.643 278 T HA -0.097 4.253 4.350 0.001 0.000 0.264 278 T C 1.594 176.352 174.700 0.096 0.000 1.045 278 T CA 1.440 63.566 62.100 0.044 0.000 1.155 278 T CB -0.498 68.396 68.868 0.043 0.000 0.863 278 T HN 0.431 nan 8.240 nan 0.000 0.420 279 Y N 2.566 122.872 120.300 0.010 0.000 2.165 279 Y HA -0.142 4.409 4.550 0.001 0.000 0.286 279 Y C 1.958 177.873 175.900 0.024 0.000 1.155 279 Y CA 1.458 59.583 58.100 0.041 0.000 1.164 279 Y CB -0.959 37.551 38.460 0.084 0.000 0.978 279 Y HN 0.345 nan 8.280 nan 0.000 0.513 280 N N -1.171 117.494 118.700 -0.058 0.000 2.512 280 N HA -0.108 4.632 4.740 0.001 0.000 0.183 280 N C 1.956 177.419 175.510 -0.080 0.000 1.073 280 N CA 0.785 53.753 53.050 -0.136 0.000 0.911 280 N CB -0.107 38.329 38.487 -0.085 0.000 0.964 280 N HN 0.177 nan 8.380 nan 0.000 0.447 281 S N 0.671 116.345 115.700 -0.044 0.000 2.341 281 S HA 0.111 4.581 4.470 0.001 0.000 0.216 281 S C 1.763 176.333 174.600 -0.049 0.000 1.034 281 S CA 0.336 58.511 58.200 -0.042 0.000 0.964 281 S CB -0.124 63.053 63.200 -0.040 0.000 0.882 281 S HN 0.160 nan 8.310 nan 0.000 0.469 282 I N 1.254 121.788 120.570 -0.060 0.000 2.151 282 I HA -0.224 3.947 4.170 0.001 0.000 0.243 282 I C 2.583 178.691 176.117 -0.015 0.000 1.080 282 I CA 1.583 62.835 61.300 -0.080 0.000 1.339 282 I CB -0.376 37.495 38.000 -0.215 0.000 1.039 282 I HN 0.374 nan 8.210 nan 0.000 0.409 283 M N 0.882 120.468 119.600 -0.024 0.000 2.279 283 M HA -0.173 4.308 4.480 0.001 0.000 0.264 283 M C 1.971 178.248 176.300 -0.038 0.000 1.062 283 M CA 1.765 57.037 55.300 -0.046 0.000 1.099 283 M CB -0.344 32.124 32.600 -0.221 0.000 1.394 283 M HN -0.121 nan 8.290 nan 0.000 0.426 284 K N -0.920 119.463 120.400 -0.029 0.000 2.362 284 K HA 0.003 4.323 4.320 0.001 0.000 0.200 284 K C 0.082 176.737 176.600 0.091 0.000 1.046 284 K CA 0.332 56.630 56.287 0.018 0.000 0.952 284 K CB -0.085 32.437 32.500 0.036 0.000 0.753 284 K HN 0.375 nan 8.250 nan 0.000 0.466 285 C N 0.420 119.766 119.300 0.077 0.000 2.328 285 C HA 0.227 4.688 4.460 0.001 0.000 0.378 285 C C 0.156 175.171 174.990 0.040 0.000 1.249 285 C CA -1.345 57.729 59.018 0.094 0.000 2.204 285 C CB 0.965 28.733 27.740 0.046 0.000 2.218 285 C HN 0.423 nan 8.230 nan 0.000 0.564 286 D N 0.858 121.275 120.400 0.029 0.000 2.414 286 D HA 0.071 4.711 4.640 0.001 0.000 0.242 286 D C 1.332 177.628 176.300 -0.007 0.000 1.129 286 D CA -0.320 53.678 54.000 -0.003 0.000 0.885 286 D CB 0.550 41.334 40.800 -0.025 0.000 1.198 286 D HN 0.408 nan 8.370 nan 0.000 0.437 287 I N 0.945 121.516 120.570 0.002 0.000 2.361 287 I HA -0.184 3.986 4.170 0.001 0.000 0.251 287 I C 0.741 176.856 176.117 -0.002 0.000 1.133 287 I CA 1.253 62.565 61.300 0.020 0.000 1.413 287 I CB -1.086 36.927 38.000 0.022 0.000 1.073 287 I HN 0.194 nan 8.210 nan 0.000 0.424 288 D N 1.769 122.145 120.400 -0.041 0.000 2.310 288 D HA -0.078 4.563 4.640 0.001 0.000 0.212 288 D C 2.142 178.352 176.300 -0.150 0.000 0.965 288 D CA 1.581 55.534 54.000 -0.079 0.000 0.879 288 D CB -0.162 40.581 40.800 -0.096 0.000 0.921 288 D HN 0.767 nan 8.370 nan 0.000 0.510 289 I N -3.152 117.326 120.570 -0.153 0.000 3.854 289 I HA 0.190 4.361 4.170 0.001 0.000 0.312 289 I C 1.696 177.805 176.117 -0.014 0.000 1.273 289 I CA -0.139 61.077 61.300 -0.140 0.000 1.298 289 I CB 0.244 38.120 38.000 -0.206 0.000 1.071 289 I HN -0.249 nan 8.210 nan 0.000 0.428 290 R N 2.758 123.284 120.500 0.042 0.000 2.115 290 R HA -0.101 4.239 4.340 0.001 0.000 0.230 290 R C 2.133 178.585 176.300 0.253 0.000 1.111 290 R CA 1.804 57.995 56.100 0.152 0.000 0.976 290 R CB -0.402 30.037 30.300 0.233 0.000 0.870 290 R HN 0.572 nan 8.270 nan 0.000 0.445 291 K N 0.986 121.475 120.400 0.149 0.000 2.059 291 K HA -0.190 4.130 4.320 0.001 0.000 0.212 291 K C 1.326 178.003 176.600 0.130 0.000 1.050 291 K CA 2.105 58.467 56.287 0.126 0.000 0.927 291 K CB -0.308 32.231 32.500 0.065 0.000 0.714 291 K HN 0.145 nan 8.250 nan 0.000 0.447 292 D N 0.908 121.365 120.400 0.095 0.000 2.103 292 D HA -0.089 4.552 4.640 0.001 0.000 0.199 292 D C 2.142 178.488 176.300 0.078 0.000 0.978 292 D CA 0.872 54.923 54.000 0.086 0.000 0.829 292 D CB -0.231 40.624 40.800 0.092 0.000 0.981 292 D HN 0.043 nan 8.370 nan 0.000 0.464 293 L N 0.717 121.970 121.223 0.051 0.000 1.971 293 L HA -0.223 4.118 4.340 0.001 0.000 0.215 293 L C 2.467 179.299 176.870 -0.064 0.000 1.072 293 L CA 1.536 56.359 54.840 -0.028 0.000 0.758 293 L CB -1.325 40.675 42.059 -0.099 0.000 0.889 293 L HN 0.085 nan 8.230 nan 0.000 0.433 294 Y N -0.880 119.440 120.300 0.034 0.000 2.298 294 Y HA -0.266 4.284 4.550 -0.000 0.000 0.287 294 Y C 2.329 178.244 175.900 0.025 0.000 1.164 294 Y CA 1.266 59.385 58.100 0.033 0.000 1.229 294 Y CB -0.584 37.894 38.460 0.031 0.000 0.977 294 Y HN 0.225 nan 8.280 nan 0.000 0.538 295 A N -0.941 121.971 122.820 0.154 0.000 2.044 295 A HA 0.039 4.359 4.320 0.001 0.000 0.213 295 A C 1.015 178.633 177.584 0.057 0.000 1.169 295 A CA 0.476 52.571 52.037 0.096 0.000 0.724 295 A CB 0.025 19.074 19.000 0.082 0.000 0.840 295 A HN 0.198 nan 8.150 nan 0.000 0.463 296 N N 1.194 119.920 118.700 0.043 0.000 3.114 296 N HA 0.169 4.909 4.740 0.001 0.000 0.289 296 N C -1.264 174.246 175.510 -0.000 0.000 1.519 296 N CA -0.061 53.002 53.050 0.022 0.000 1.026 296 N CB 0.069 38.573 38.487 0.028 0.000 1.306 296 N HN 0.541 nan 8.380 nan 0.000 0.495 297 N N -0.233 118.464 118.700 -0.005 0.000 2.400 297 N HA 0.440 5.180 4.740 0.001 0.000 0.288 297 N C -1.303 174.203 175.510 -0.006 0.000 1.024 297 N CA -0.452 52.586 53.050 -0.020 0.000 0.894 297 N CB 1.291 39.760 38.487 -0.031 0.000 1.173 297 N HN -0.192 nan 8.380 nan 0.000 0.487 298 V N 4.061 123.971 119.914 -0.007 0.000 2.577 298 V HA 0.370 4.491 4.120 0.001 0.000 0.303 298 V C -0.163 175.929 176.094 -0.003 0.000 1.042 298 V CA -0.679 61.620 62.300 -0.003 0.000 0.872 298 V CB 1.703 33.524 31.823 -0.004 0.000 0.998 298 V HN 0.732 nan 8.190 nan 0.000 0.423 299 M N 4.010 123.608 119.600 -0.002 0.000 2.233 299 M HA 0.555 5.035 4.480 0.001 0.000 0.355 299 M C 0.236 176.528 176.300 -0.013 0.000 1.191 299 M CA 0.061 55.356 55.300 -0.007 0.000 1.101 299 M CB 1.814 34.410 32.600 -0.007 0.000 1.592 299 M HN 0.878 nan 8.290 nan 0.000 0.461 300 S N 1.334 117.024 115.700 -0.016 0.000 2.745 300 S HA 0.995 5.465 4.470 0.001 0.000 0.306 300 S C -0.212 174.361 174.600 -0.044 0.000 1.137 300 S CA -0.284 57.904 58.200 -0.021 0.000 0.900 300 S CB 1.900 65.100 63.200 0.001 0.000 1.176 300 S HN 1.226 nan 8.310 nan 0.000 0.520 301 G N -0.757 108.005 108.800 -0.063 0.000 3.055 301 G HA2 0.326 4.287 3.960 0.001 0.000 0.686 301 G HA3 0.326 4.287 3.960 0.001 0.000 0.686 301 G C 0.730 175.538 174.900 -0.154 0.000 1.087 301 G CA -0.085 44.961 45.100 -0.091 0.000 0.779 301 G HN 1.647 nan 8.290 nan 0.000 0.599 302 G N 0.647 109.341 108.800 -0.176 0.000 2.574 302 G HA2 -0.179 3.782 3.960 0.001 0.000 0.220 302 G HA3 -0.179 3.782 3.960 0.001 0.000 0.220 302 G C 1.744 176.445 174.900 -0.332 0.000 1.173 302 G CA 2.269 47.233 45.100 -0.227 0.000 0.772 302 G HN 1.439 nan 8.290 nan 0.000 0.585 303 T N 0.519 114.885 114.554 -0.314 0.000 3.160 303 T HA 0.062 4.413 4.350 0.001 0.000 0.257 303 T C 2.288 176.701 174.700 -0.478 0.000 1.147 303 T CA 1.440 63.241 62.100 -0.498 0.000 1.064 303 T CB -0.247 68.514 68.868 -0.178 0.000 0.949 303 T HN 0.572 nan 8.240 nan 0.000 0.526 304 T N -1.062 113.315 114.554 -0.296 0.000 3.188 304 T HA 0.259 4.609 4.350 0.001 0.000 0.250 304 T C 1.473 176.048 174.700 -0.208 0.000 1.077 304 T CA -0.030 61.963 62.100 -0.179 0.000 0.967 304 T CB -0.365 68.452 68.868 -0.084 0.000 1.006 304 T HN 0.277 nan 8.240 nan 0.000 0.552 305 M N 0.088 119.467 119.600 -0.367 0.000 2.502 305 M HA 0.280 4.761 4.480 0.001 0.000 0.243 305 M C -0.592 175.624 176.300 -0.140 0.000 1.130 305 M CA -0.177 54.980 55.300 -0.240 0.000 1.055 305 M CB 0.100 32.564 32.600 -0.226 0.000 1.457 305 M HN 0.220 nan 8.290 nan 0.000 0.488 306 Y N 1.321 121.598 120.300 -0.039 0.000 2.526 306 Y HA 0.167 4.718 4.550 0.001 0.000 0.330 306 Y C -2.021 173.797 175.900 -0.137 0.000 1.156 306 Y CA -2.871 55.192 58.100 -0.062 0.000 1.419 306 Y CB -0.976 37.479 38.460 -0.009 0.000 1.250 306 Y HN -0.035 nan 8.280 nan 0.000 0.540 307 P HA 0.014 nan 4.420 nan 0.000 0.258 307 P C 0.823 177.909 177.300 -0.357 0.000 1.172 307 P CA 2.049 64.917 63.100 -0.386 0.000 0.762 307 P CB 0.283 31.469 31.700 -0.857 0.000 0.764 308 G N 3.342 112.031 108.800 -0.186 0.000 2.253 308 G HA2 -0.277 3.683 3.960 0.001 0.000 0.209 308 G HA3 -0.277 3.683 3.960 0.001 0.000 0.209 308 G C 0.896 175.773 174.900 -0.038 0.000 0.997 308 G CA 0.118 45.166 45.100 -0.087 0.000 0.640 308 G HN 0.545 nan 8.290 nan 0.000 0.496 309 I N 1.423 121.994 120.570 0.002 0.000 2.493 309 I HA 0.172 4.343 4.170 0.001 0.000 0.254 309 I C 2.838 178.979 176.117 0.040 0.000 1.160 309 I CA 1.988 63.321 61.300 0.055 0.000 1.445 309 I CB -0.086 37.992 38.000 0.131 0.000 1.086 309 I HN 0.366 nan 8.210 nan 0.000 0.433 310 A N 0.635 123.461 122.820 0.011 0.000 1.873 310 A HA -0.224 4.097 4.320 0.001 0.000 0.215 310 A C 1.872 179.455 177.584 -0.001 0.000 1.186 310 A CA 2.021 54.064 52.037 0.010 0.000 0.616 310 A CB -0.641 18.357 19.000 -0.003 0.000 0.823 310 A HN 0.482 nan 8.150 nan 0.000 0.442 311 D N -0.636 119.752 120.400 -0.020 0.000 2.178 311 D HA -0.131 4.510 4.640 0.001 0.000 0.202 311 D C 2.028 178.291 176.300 -0.062 0.000 0.974 311 D CA 1.407 55.387 54.000 -0.033 0.000 0.841 311 D CB -0.362 40.416 40.800 -0.036 0.000 0.953 311 D HN 0.364 nan 8.370 nan 0.000 0.478 312 R N 0.434 120.877 120.500 -0.094 0.000 2.062 312 R HA -0.026 4.314 4.340 0.001 0.000 0.231 312 R C 2.114 178.314 176.300 -0.165 0.000 1.136 312 R CA 0.919 56.889 56.100 -0.216 0.000 0.948 312 R CB -0.692 29.397 30.300 -0.351 0.000 0.845 312 R HN -0.013 nan 8.270 nan 0.000 0.430 313 M N 0.629 120.240 119.600 0.019 0.000 2.088 313 M HA -0.225 4.256 4.480 0.001 0.000 0.256 313 M C 2.146 178.470 176.300 0.040 0.000 1.071 313 M CA 2.046 57.415 55.300 0.114 0.000 1.097 313 M CB -1.056 31.622 32.600 0.130 0.000 1.315 313 M HN 0.242 nan 8.290 nan 0.000 0.406 314 Q N 0.960 120.768 119.800 0.013 0.000 2.112 314 Q HA -0.218 4.122 4.340 0.001 0.000 0.206 314 Q C 1.800 177.794 176.000 -0.010 0.000 0.987 314 Q CA 2.753 58.560 55.803 0.006 0.000 0.858 314 Q CB -0.347 28.391 28.738 -0.000 0.000 0.905 314 Q HN 0.678 nan 8.270 nan 0.000 0.420 315 K N -1.039 119.338 120.400 -0.038 0.000 2.031 315 K HA -0.118 4.202 4.320 0.001 0.000 0.205 315 K C 2.022 178.597 176.600 -0.043 0.000 1.049 315 K CA 1.408 57.668 56.287 -0.045 0.000 0.939 315 K CB -0.337 32.125 32.500 -0.064 0.000 0.717 315 K HN 0.015 nan 8.250 nan 0.000 0.438 316 E N 1.491 121.653 120.200 -0.064 0.000 2.031 316 E HA -0.132 4.219 4.350 0.001 0.000 0.193 316 E C 1.947 178.547 176.600 -0.000 0.000 0.994 316 E CA 1.768 58.125 56.400 -0.072 0.000 0.800 316 E CB -0.191 29.412 29.700 -0.161 0.000 0.752 316 E HN 0.622 nan 8.360 nan 0.000 0.447 317 I N -2.390 118.197 120.570 0.029 0.000 3.291 317 I HA 0.043 4.213 4.170 0.001 0.000 0.279 317 I C 1.072 177.196 176.117 0.013 0.000 1.294 317 I CA 0.929 62.255 61.300 0.043 0.000 1.428 317 I CB 0.066 38.117 38.000 0.086 0.000 1.070 317 I HN -0.138 nan 8.210 nan 0.000 0.478 318 T N 0.618 115.172 114.554 -0.001 0.000 3.065 318 T HA 0.364 4.715 4.350 0.001 0.000 0.252 318 T C 1.950 176.628 174.700 -0.037 0.000 1.099 318 T CA 0.719 62.807 62.100 -0.019 0.000 1.063 318 T CB 0.401 69.263 68.868 -0.011 0.000 0.948 318 T HN 0.517 nan 8.240 nan 0.000 0.506 319 A N 1.677 124.479 122.820 -0.030 0.000 1.835 319 A HA 0.189 4.509 4.320 0.001 0.000 0.213 319 A C 2.113 179.662 177.584 -0.059 0.000 1.210 319 A CA 0.825 52.844 52.037 -0.029 0.000 0.605 319 A CB -0.704 18.294 19.000 -0.003 0.000 0.860 319 A HN 0.388 nan 8.150 nan 0.000 0.447 320 L N -0.614 120.567 121.223 -0.070 0.000 1.973 320 L HA -0.008 4.333 4.340 0.001 0.000 0.208 320 L C 1.784 178.390 176.870 -0.441 0.000 1.073 320 L CA 0.949 55.676 54.840 -0.188 0.000 0.746 320 L CB -0.510 41.481 42.059 -0.113 0.000 0.891 320 L HN 0.359 nan 8.230 nan 0.000 0.433 321 A N 0.373 122.969 122.820 -0.373 0.000 2.798 321 A HA 0.421 4.742 4.320 0.001 0.000 0.316 321 A C -2.157 175.309 177.584 -0.197 0.000 1.506 321 A CA -1.319 50.473 52.037 -0.408 0.000 1.162 321 A CB -0.797 18.224 19.000 0.035 0.000 1.138 321 A HN 0.089 nan 8.150 nan 0.000 0.532 322 P HA -0.234 nan 4.420 nan 0.000 0.297 322 P C 0.921 178.077 177.300 -0.240 0.000 1.941 322 P CA 1.044 63.987 63.100 -0.262 0.000 1.720 322 P CB 0.201 31.694 31.700 -0.345 0.000 0.291 323 S N -1.406 114.187 115.700 -0.179 0.000 2.505 323 S HA 0.049 4.520 4.470 0.001 0.000 0.216 323 S C 1.359 175.891 174.600 -0.112 0.000 1.018 323 S CA 1.205 59.333 58.200 -0.121 0.000 0.911 323 S CB -0.073 63.080 63.200 -0.080 0.000 0.818 323 S HN 0.599 nan 8.310 nan 0.000 0.497 324 T N 1.675 116.145 114.554 -0.139 0.000 2.814 324 T HA 0.239 4.590 4.350 0.001 0.000 0.254 324 T C 0.574 175.224 174.700 -0.083 0.000 1.037 324 T CA 0.539 62.581 62.100 -0.095 0.000 1.143 324 T CB -0.163 68.653 68.868 -0.087 0.000 0.866 324 T HN 0.183 nan 8.240 nan 0.000 0.431 325 M N 1.917 121.441 119.600 -0.126 0.000 2.243 325 M HA 0.255 4.735 4.480 0.001 0.000 0.341 325 M C 0.432 176.723 176.300 -0.016 0.000 1.130 325 M CA -0.732 54.535 55.300 -0.054 0.000 1.162 325 M CB 0.116 32.695 32.600 -0.034 0.000 1.497 325 M HN -0.210 nan 8.290 nan 0.000 0.456 326 K N 3.923 124.337 120.400 0.023 0.000 2.110 326 K HA 0.223 4.543 4.320 0.001 0.000 0.260 326 K C -0.969 175.671 176.600 0.066 0.000 1.126 326 K CA 0.036 56.342 56.287 0.032 0.000 1.005 326 K CB -0.954 31.562 32.500 0.028 0.000 1.336 326 K HN 0.617 nan 8.250 nan 0.000 0.369 327 I N 3.566 124.181 120.570 0.075 0.000 2.587 327 I HA 0.026 4.197 4.170 0.001 0.000 0.284 327 I C 0.738 176.898 176.117 0.073 0.000 1.134 327 I CA 0.478 61.850 61.300 0.120 0.000 1.410 327 I CB 0.215 38.293 38.000 0.131 0.000 1.392 327 I HN 0.194 nan 8.210 nan 0.000 0.545 328 K N 7.516 127.957 120.400 0.069 0.000 2.606 328 K HA 0.298 4.619 4.320 0.001 0.000 0.259 328 K C -1.126 175.497 176.600 0.037 0.000 1.001 328 K CA -0.707 55.606 56.287 0.044 0.000 0.881 328 K CB 1.455 33.975 32.500 0.032 0.000 1.288 328 K HN 0.350 nan 8.250 nan 0.000 0.452 329 I N 4.417 125.006 120.570 0.032 0.000 2.752 329 I HA 0.039 4.210 4.170 0.001 0.000 0.287 329 I C 0.607 176.734 176.117 0.016 0.000 1.188 329 I CA -0.222 61.092 61.300 0.024 0.000 1.427 329 I CB -0.081 37.934 38.000 0.025 0.000 1.365 329 I HN 0.483 nan 8.210 nan 0.000 0.585 330 I N 5.205 125.782 120.570 0.011 0.000 2.291 330 I HA 0.236 4.407 4.170 0.001 0.000 0.292 330 I C 0.610 176.729 176.117 0.003 0.000 1.064 330 I CA 0.155 61.459 61.300 0.006 0.000 1.269 330 I CB 0.781 38.783 38.000 0.003 0.000 1.418 330 I HN 0.616 nan 8.210 nan 0.000 0.485 331 A N 8.497 131.318 122.820 0.002 0.000 2.478 331 A HA 0.671 4.992 4.320 0.001 0.000 0.327 331 A C -2.218 175.363 177.584 -0.005 0.000 1.431 331 A CA -1.332 50.704 52.037 -0.003 0.000 1.014 331 A CB -0.642 18.356 19.000 -0.003 0.000 1.143 331 A HN 0.431 nan 8.150 nan 0.000 0.532 332 P HA 0.087 nan 4.420 nan 0.000 0.269 332 P C -1.607 175.690 177.300 -0.005 0.000 1.217 332 P CA -0.864 62.235 63.100 -0.001 0.000 0.783 332 P CB 0.605 32.308 31.700 0.005 0.000 0.898 333 P HA -0.081 nan 4.420 nan 0.000 0.217 333 P C 0.470 177.775 177.300 0.009 0.000 1.154 333 P CA 1.317 64.418 63.100 0.003 0.000 0.841 333 P CB 0.050 31.756 31.700 0.010 0.000 0.790 334 E N 1.276 121.497 120.200 0.035 0.000 2.335 334 E HA -0.082 4.269 4.350 0.001 0.000 0.191 334 E C 0.810 177.436 176.600 0.044 0.000 1.150 334 E CA -0.052 56.391 56.400 0.070 0.000 1.001 334 E CB -1.433 28.344 29.700 0.128 0.000 1.127 334 E HN 0.432 nan 8.360 nan 0.000 0.462 335 R N 1.820 122.310 120.500 -0.016 0.000 4.779 335 R HA 0.162 4.503 4.340 0.001 0.000 0.217 335 R C 0.363 176.596 176.300 -0.112 0.000 1.934 335 R CA -0.056 56.020 56.100 -0.041 0.000 1.623 335 R CB -0.410 29.865 30.300 -0.040 0.000 1.364 335 R HN 0.236 nan 8.270 nan 0.000 0.799 336 K N -1.138 119.151 120.400 -0.184 0.000 2.553 336 K HA 0.118 4.438 4.320 0.001 0.000 0.205 336 K C -0.429 175.951 176.600 -0.368 0.000 1.168 336 K CA -0.449 55.639 56.287 -0.330 0.000 1.043 336 K CB 0.462 32.663 32.500 -0.499 0.000 0.967 336 K HN 0.173 nan 8.250 nan 0.000 0.585 337 Y N 0.671 120.986 120.300 0.024 0.000 2.563 337 Y HA 0.075 4.625 4.550 0.001 0.000 0.273 337 Y C 2.079 178.071 175.900 0.153 0.000 1.034 337 Y CA -0.056 58.085 58.100 0.068 0.000 1.217 337 Y CB 0.814 39.295 38.460 0.035 0.000 1.380 337 Y HN 0.167 nan 8.280 nan 0.000 0.568 338 S N -0.185 115.663 115.700 0.246 0.000 2.400 338 S HA -0.243 4.228 4.470 0.001 0.000 0.234 338 S C 1.872 176.577 174.600 0.175 0.000 1.049 338 S CA 1.879 60.188 58.200 0.181 0.000 1.039 338 S CB -1.255 62.003 63.200 0.098 0.000 0.856 338 S HN 0.170 nan 8.310 nan 0.000 0.465 339 V N -0.050 119.968 119.914 0.174 0.000 2.392 339 V HA -0.176 3.945 4.120 0.001 0.000 0.249 339 V C 2.141 178.345 176.094 0.183 0.000 1.059 339 V CA 2.057 64.446 62.300 0.148 0.000 1.051 339 V CB -1.147 30.755 31.823 0.132 0.000 0.658 339 V HN 0.801 nan 8.190 nan 0.000 0.455 340 W N 0.281 121.625 121.300 0.075 0.000 2.476 340 W HA 0.026 4.686 4.660 0.001 0.000 0.281 340 W C 2.074 178.622 176.519 0.049 0.000 1.230 340 W CA 0.949 58.326 57.345 0.054 0.000 1.287 340 W CB -0.025 29.460 29.460 0.043 0.000 1.108 340 W HN 0.194 nan 8.180 nan 0.000 0.567 341 I N 0.462 121.150 120.570 0.196 0.000 2.439 341 I HA -0.091 4.079 4.170 0.001 0.000 0.251 341 I C 2.586 178.676 176.117 -0.046 0.000 1.139 341 I CA 1.335 62.663 61.300 0.047 0.000 1.438 341 I CB -1.193 36.917 38.000 0.184 0.000 1.085 341 I HN 0.131 nan 8.210 nan 0.000 0.427 342 G N 0.777 109.596 108.800 0.033 0.000 2.470 342 G HA2 -0.139 3.822 3.960 0.001 0.000 0.220 342 G HA3 -0.139 3.822 3.960 0.001 0.000 0.220 342 G C 1.644 176.543 174.900 -0.002 0.000 1.121 342 G CA 0.794 45.972 45.100 0.131 0.000 0.766 342 G HN 0.488 nan 8.290 nan 0.000 0.553 343 G N 0.517 109.215 108.800 -0.171 0.000 2.464 343 G HA2 -0.186 3.774 3.960 0.001 0.000 0.214 343 G HA3 -0.186 3.774 3.960 0.001 0.000 0.214 343 G C 2.019 176.673 174.900 -0.411 0.000 1.218 343 G CA 1.423 46.343 45.100 -0.299 0.000 0.794 343 G HN 0.415 nan 8.290 nan 0.000 0.542 344 S N 0.338 115.650 115.700 -0.648 0.000 2.368 344 S HA -0.148 4.322 4.470 0.001 0.000 0.226 344 S C 2.449 176.887 174.600 -0.269 0.000 1.044 344 S CA 1.563 59.416 58.200 -0.578 0.000 1.062 344 S CB -0.359 62.296 63.200 -0.909 0.000 0.931 344 S HN 0.352 nan 8.310 nan 0.000 0.440 345 I N 0.644 121.111 120.570 -0.173 0.000 2.286 345 I HA -0.142 4.028 4.170 0.001 0.000 0.248 345 I C 2.270 178.337 176.117 -0.084 0.000 1.115 345 I CA 0.797 62.065 61.300 -0.054 0.000 1.392 345 I CB -0.318 37.692 38.000 0.017 0.000 1.065 345 I HN 0.301 nan 8.210 nan 0.000 0.418 346 L N 0.867 121.957 121.223 -0.221 0.000 2.156 346 L HA -0.049 4.292 4.340 0.001 0.000 0.208 346 L C 2.507 178.729 176.870 -1.078 0.000 1.095 346 L CA 1.730 56.152 54.840 -0.697 0.000 0.770 346 L CB -0.650 40.895 42.059 -0.856 0.000 0.914 346 L HN 0.171 nan 8.230 nan 0.000 0.439 347 A N -1.613 120.851 122.820 -0.593 0.000 1.841 347 A HA -0.094 4.226 4.320 0.001 0.000 0.214 347 A C 1.789 179.381 177.584 0.014 0.000 1.195 347 A CA 1.490 53.431 52.037 -0.160 0.000 0.611 347 A CB -0.893 18.171 19.000 0.106 0.000 0.835 347 A HN 0.369 nan 8.150 nan 0.000 0.443 348 S N 0.084 115.772 115.700 -0.020 0.000 4.069 348 S HA 0.390 4.860 4.470 0.001 0.000 0.192 348 S C -0.539 174.060 174.600 -0.002 0.000 1.441 348 S CA -0.121 58.093 58.200 0.022 0.000 0.994 348 S CB -0.845 62.369 63.200 0.023 0.000 1.456 348 S HN 0.361 nan 8.310 nan 0.000 0.458 349 L N 1.709 122.925 121.223 -0.011 0.000 2.325 349 L HA 0.432 4.772 4.340 0.001 0.000 0.281 349 L C 0.953 177.889 176.870 0.109 0.000 1.004 349 L CA 0.146 54.999 54.840 0.022 0.000 0.823 349 L CB 1.299 43.320 42.059 -0.064 0.000 1.236 349 L HN 0.200 nan 8.230 nan 0.000 0.415 350 S N 1.165 116.919 115.700 0.089 0.000 2.465 350 S HA -0.148 4.322 4.470 0.001 0.000 0.241 350 S C 1.397 176.060 174.600 0.105 0.000 1.000 350 S CA 1.671 59.926 58.200 0.092 0.000 0.964 350 S CB -0.378 62.858 63.200 0.060 0.000 0.763 350 S HN 0.893 nan 8.310 nan 0.000 0.512 351 T N 0.991 115.616 114.554 0.117 0.000 2.985 351 T HA 0.109 4.459 4.350 0.001 0.000 0.266 351 T C 1.186 175.957 174.700 0.118 0.000 1.076 351 T CA 0.369 62.529 62.100 0.099 0.000 1.135 351 T CB -0.335 68.584 68.868 0.085 0.000 0.890 351 T HN 0.356 nan 8.240 nan 0.000 0.480 352 F N 2.146 122.088 119.950 -0.014 0.000 2.583 352 F HA -0.005 4.523 4.527 0.001 0.000 0.297 352 F C 2.311 178.171 175.800 0.100 0.000 1.131 352 F CA 0.224 58.186 58.000 -0.063 0.000 1.467 352 F CB -0.272 38.636 39.000 -0.154 0.000 1.097 352 F HN 0.050 nan 8.300 nan 0.000 0.586 353 Q N 0.254 120.192 119.800 0.230 0.000 2.197 353 Q HA -0.233 4.107 4.340 0.001 0.000 0.207 353 Q C 1.940 177.980 176.000 0.067 0.000 0.984 353 Q CA 1.745 57.665 55.803 0.195 0.000 0.869 353 Q CB -0.242 28.566 28.738 0.117 0.000 0.906 353 Q HN 0.341 nan 8.270 nan 0.000 0.426 354 Q N -1.176 118.597 119.800 -0.046 0.000 2.172 354 Q HA -0.029 4.311 4.340 0.001 0.000 0.200 354 Q C 1.560 177.431 176.000 -0.215 0.000 0.964 354 Q CA 1.047 56.785 55.803 -0.107 0.000 0.855 354 Q CB -0.032 28.633 28.738 -0.121 0.000 0.918 354 Q HN 0.467 nan 8.270 nan 0.000 0.444 355 M N -1.890 117.418 119.600 -0.486 0.000 2.514 355 M HA 0.083 4.564 4.480 0.001 0.000 0.258 355 M C 0.037 175.866 176.300 -0.785 0.000 1.159 355 M CA -0.125 54.661 55.300 -0.857 0.000 1.116 355 M CB -0.326 31.216 32.600 -1.764 0.000 1.333 355 M HN 0.087 nan 8.290 nan 0.000 0.487 356 W N 2.018 123.065 121.300 -0.422 0.000 2.231 356 W HA 0.009 4.670 4.660 0.002 0.000 0.341 356 W C 0.297 176.836 176.519 0.032 0.000 1.298 356 W CA -0.208 57.105 57.345 -0.053 0.000 1.266 356 W CB 0.351 29.844 29.460 0.055 0.000 1.172 356 W HN -0.041 nan 8.180 nan 0.000 0.568 357 I N 4.356 125.196 120.570 0.450 0.000 2.287 357 I HA 0.063 4.234 4.170 0.001 0.000 0.290 357 I C 0.915 177.300 176.117 0.446 0.000 1.069 357 I CA -0.482 61.033 61.300 0.359 0.000 1.237 357 I CB -0.956 37.255 38.000 0.352 0.000 1.418 357 I HN 0.355 nan 8.210 nan 0.000 0.481 358 T N 2.946 117.694 114.554 0.323 0.000 2.788 358 T HA 0.236 4.587 4.350 0.001 0.000 0.280 358 T C 1.432 176.377 174.700 0.408 0.000 0.984 358 T CA -0.535 61.758 62.100 0.322 0.000 0.972 358 T CB 1.151 70.129 68.868 0.183 0.000 1.039 358 T HN 0.560 nan 8.240 nan 0.000 0.530 359 K N 0.328 120.978 120.400 0.417 0.000 2.097 359 K HA -0.283 4.037 4.320 0.001 0.000 0.214 359 K C 2.268 178.995 176.600 0.213 0.000 1.052 359 K CA 2.107 58.644 56.287 0.417 0.000 0.932 359 K CB -0.711 31.937 32.500 0.247 0.000 0.716 359 K HN 0.701 nan 8.250 nan 0.000 0.455 360 Q N 0.509 120.390 119.800 0.136 0.000 2.036 360 Q HA -0.062 4.279 4.340 0.001 0.000 0.195 360 Q C 2.082 178.101 176.000 0.031 0.000 0.971 360 Q CA 1.217 57.063 55.803 0.071 0.000 0.826 360 Q CB 0.047 28.818 28.738 0.055 0.000 0.896 360 Q HN 0.518 nan 8.270 nan 0.000 0.449 361 E N -0.395 119.826 120.200 0.036 0.000 2.233 361 E HA -0.254 4.096 4.350 0.001 0.000 0.199 361 E C 1.611 178.170 176.600 -0.069 0.000 1.004 361 E CA 1.235 57.633 56.400 -0.003 0.000 0.819 361 E CB -0.165 29.555 29.700 0.035 0.000 0.738 361 E HN 0.388 nan 8.360 nan 0.000 0.478 362 Y N 1.726 121.882 120.300 -0.240 0.000 2.220 362 Y HA -0.155 4.396 4.550 0.001 0.000 0.291 362 Y C 1.717 177.459 175.900 -0.263 0.000 1.129 362 Y CA 1.552 59.402 58.100 -0.416 0.000 1.161 362 Y CB 0.194 38.014 38.460 -1.067 0.000 0.997 362 Y HN -0.063 nan 8.280 nan 0.000 0.522 363 D N -0.140 120.191 120.400 -0.115 0.000 2.183 363 D HA -0.123 4.518 4.640 0.001 0.000 0.203 363 D C 1.839 178.060 176.300 -0.131 0.000 0.969 363 D CA 1.327 55.271 54.000 -0.094 0.000 0.842 363 D CB -0.139 40.669 40.800 0.013 0.000 0.957 363 D HN 0.554 nan 8.370 nan 0.000 0.484 364 E N 0.346 120.479 120.200 -0.112 0.000 2.046 364 E HA 0.009 4.360 4.350 0.001 0.000 0.190 364 E C 1.527 178.041 176.600 -0.144 0.000 0.982 364 E CA 1.045 57.383 56.400 -0.102 0.000 0.800 364 E CB 0.154 29.815 29.700 -0.066 0.000 0.756 364 E HN 0.171 nan 8.360 nan 0.000 0.449 365 A N 0.253 122.955 122.820 -0.198 0.000 2.508 365 A HA 0.478 4.799 4.320 0.001 0.000 0.250 365 A C 0.806 178.226 177.584 -0.273 0.000 1.208 365 A CA 0.480 52.402 52.037 -0.191 0.000 0.960 365 A CB 0.501 19.424 19.000 -0.129 0.000 1.099 365 A HN 0.259 nan 8.150 nan 0.000 0.542 366 G N -0.081 108.420 108.800 -0.498 0.000 2.860 366 G HA2 -0.149 3.812 3.960 0.001 0.000 0.553 366 G HA3 -0.149 3.812 3.960 0.001 0.000 0.553 366 G C -1.417 173.195 174.900 -0.480 0.000 1.439 366 G CA -0.249 44.467 45.100 -0.640 0.000 0.879 366 G HN 0.073 nan 8.290 nan 0.000 0.545 367 P HA -0.049 nan 4.420 nan 0.000 0.217 367 P C 2.044 179.364 177.300 0.032 0.000 1.148 367 P CA 1.848 64.975 63.100 0.046 0.000 0.828 367 P CB 0.018 31.772 31.700 0.091 0.000 0.783 368 S N -1.260 114.425 115.700 -0.025 0.000 2.469 368 S HA -0.117 4.354 4.470 0.001 0.000 0.238 368 S C 1.660 176.277 174.600 0.029 0.000 0.998 368 S CA 0.425 58.627 58.200 0.003 0.000 0.957 368 S CB -1.055 62.131 63.200 -0.024 0.000 0.764 368 S HN 0.095 nan 8.310 nan 0.000 0.514 369 I N 0.804 121.376 120.570 0.004 0.000 2.756 369 I HA -0.093 4.078 4.170 0.001 0.000 0.262 369 I C 1.552 177.691 176.117 0.036 0.000 1.225 369 I CA 0.742 62.047 61.300 0.008 0.000 1.472 369 I CB 0.020 38.011 38.000 -0.016 0.000 1.094 369 I HN 0.133 nan 8.210 nan 0.000 0.454 370 V N 0.327 120.278 119.914 0.062 0.000 2.515 370 V HA -0.299 3.822 4.120 0.001 0.000 0.250 370 V C 2.303 178.391 176.094 -0.009 0.000 1.058 370 V CA 2.203 64.522 62.300 0.032 0.000 1.064 370 V CB -1.009 30.843 31.823 0.049 0.000 0.675 370 V HN 0.567 nan 8.190 nan 0.000 0.461 371 H N 0.260 119.306 119.070 -0.041 0.000 2.436 371 H HA -0.037 4.519 4.556 0.000 0.000 0.294 371 H C 2.432 177.751 175.328 -0.015 0.000 1.048 371 H CA 1.669 57.700 56.048 -0.028 0.000 1.353 371 H CB 0.016 29.774 29.762 -0.005 0.000 1.414 371 H HN 0.239 nan 8.280 nan 0.000 0.536 372 R N 0.763 121.240 120.500 -0.039 0.000 2.073 372 R HA -0.068 4.273 4.340 0.001 0.000 0.234 372 R C 0.982 177.197 176.300 -0.142 0.000 1.134 372 R CA 1.607 57.649 56.100 -0.097 0.000 0.952 372 R CB 0.072 30.347 30.300 -0.041 0.000 0.850 372 R HN 0.237 nan 8.270 nan 0.000 0.433 373 K N -0.697 119.653 120.400 -0.084 0.000 2.627 373 K HA 0.035 4.356 4.320 0.001 0.000 0.212 373 K C 0.860 177.465 176.600 0.008 0.000 1.041 373 K CA -0.276 55.969 56.287 -0.069 0.000 1.205 373 K CB 0.304 32.768 32.500 -0.060 0.000 0.936 373 K HN 0.239 nan 8.250 nan 0.000 0.489 374 C N -0.530 118.726 119.300 -0.075 0.000 2.544 374 C HA 0.389 4.849 4.460 0.001 0.000 0.475 374 C C -0.148 174.851 174.990 0.015 0.000 1.360 374 C CA -0.060 58.949 59.018 -0.016 0.000 2.555 374 C CB 0.280 27.939 27.740 -0.135 0.000 3.012 374 C HN 0.457 nan 8.230 nan 0.000 0.552 375 F N 0.000 119.706 119.950 -0.407 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 57.801 58.000 -0.331 0.000 1.383 375 F CB 0.000 38.877 39.000 -0.205 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574