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 2br2_1_D DATA FIRST_RESID 2 DATA SEQUENCE REMLQVERPK LILDDGKRTD GRKPDELRSI KIELGVLKNA DGSAIFEMGN DATA SEQUENCE TKAIAAVYGP KEMHPRHLSL PDRAVLRVRY HMTPFSTDER KNPAPSRREI DATA SEQUENCE ELSKVIREAL ESAVLVELFP RTAIDVFTEI LQADAGSRLV SLMAASLALA DATA SEQUENCE DAGIPMRDLI AGVAVGKADG VIILDLNETE DMWGEADMPI AMMPSLNQVT DATA SEQUENCE LFQLNGSMTP DEFRQAFDLA VKGINIIYNL EREALKSKYV EFKEEGV 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.101 56.100 0.001 0.000 0.921 2 R CB 0.000 30.301 30.300 0.002 0.000 0.687 3 E N 0.333 120.533 120.200 -0.001 0.000 2.047 3 E HA -0.062 4.290 4.350 0.002 0.000 0.191 3 E C 1.706 178.304 176.600 -0.003 0.000 0.987 3 E CA 1.835 58.234 56.400 -0.002 0.000 0.799 3 E CB -0.046 29.653 29.700 -0.002 0.000 0.752 3 E HN 0.743 nan 8.360 nan 0.000 0.449 4 M N 0.465 120.063 119.600 -0.004 0.000 2.394 4 M HA 0.008 4.489 4.480 0.002 0.000 0.264 4 M C 0.922 177.218 176.300 -0.007 0.000 1.073 4 M CA 0.295 55.592 55.300 -0.005 0.000 1.111 4 M CB -0.033 32.565 32.600 -0.005 0.000 1.401 4 M HN 0.050 nan 8.290 nan 0.000 0.448 5 L N 1.931 123.151 121.223 -0.005 0.000 2.455 5 L HA 0.033 4.375 4.340 0.002 0.000 0.272 5 L C 0.076 176.940 176.870 -0.009 0.000 1.174 5 L CA 0.463 55.299 54.840 -0.006 0.000 0.869 5 L CB 0.452 42.510 42.059 -0.002 0.000 1.130 5 L HN 0.202 nan 8.230 nan 0.000 0.474 6 Q N 3.726 123.517 119.800 -0.014 0.000 2.347 6 Q HA 0.426 4.768 4.340 0.002 0.000 0.271 6 Q C -1.043 174.940 176.000 -0.027 0.000 1.064 6 Q CA -1.054 54.736 55.803 -0.021 0.000 0.800 6 Q CB 2.106 30.828 28.738 -0.027 0.000 1.304 6 Q HN 0.566 nan 8.270 nan 0.000 0.438 7 V N 1.237 121.133 119.914 -0.030 0.000 2.617 7 V HA 0.114 4.235 4.120 0.002 0.000 0.304 7 V C 1.353 177.405 176.094 -0.070 0.000 1.040 7 V CA 0.963 63.243 62.300 -0.033 0.000 1.149 7 V CB -0.101 31.706 31.823 -0.026 0.000 0.914 7 V HN 1.065 nan 8.190 nan 0.000 0.487 8 E N 4.057 124.218 120.200 -0.064 0.000 2.038 8 E HA -0.203 4.148 4.350 0.002 0.000 0.195 8 E C 1.534 177.953 176.600 -0.301 0.000 1.000 8 E CA 1.349 57.676 56.400 -0.121 0.000 0.803 8 E CB -0.278 29.399 29.700 -0.038 0.000 0.750 8 E HN 0.902 nan 8.360 nan 0.000 0.448 9 R N 1.901 122.200 120.500 -0.335 0.000 2.481 9 R HA -0.013 4.328 4.340 0.002 0.000 0.291 9 R C -2.088 173.913 176.300 -0.498 0.000 0.934 9 R CA -0.489 55.245 56.100 -0.609 0.000 1.116 9 R CB 0.025 30.229 30.300 -0.160 0.000 0.895 9 R HN 0.225 nan 8.270 nan 0.000 0.410 10 P HA 0.062 nan 4.420 nan 0.000 0.271 10 P C -1.051 176.115 177.300 -0.223 0.000 1.218 10 P CA -0.161 62.704 63.100 -0.391 0.000 0.780 10 P CB 0.618 32.060 31.700 -0.430 0.000 0.901 11 K N 2.180 122.500 120.400 -0.133 0.000 2.401 11 K HA 0.139 4.460 4.320 0.002 0.000 0.278 11 K C 1.120 177.693 176.600 -0.046 0.000 1.018 11 K CA 0.042 56.288 56.287 -0.070 0.000 0.981 11 K CB 0.166 32.636 32.500 -0.049 0.000 0.933 11 K HN 0.489 nan 8.250 nan 0.000 0.477 12 L N 2.026 123.242 121.223 -0.011 0.000 2.575 12 L HA 0.203 4.544 4.340 0.002 0.000 0.228 12 L C 0.379 177.259 176.870 0.016 0.000 1.075 12 L CA 0.110 54.959 54.840 0.015 0.000 0.867 12 L CB 0.311 42.399 42.059 0.048 0.000 1.097 12 L HN 0.375 nan 8.230 nan 0.000 0.485 13 I N 1.263 121.839 120.570 0.010 0.000 2.389 13 I HA 0.359 4.530 4.170 0.002 0.000 0.288 13 I C 0.055 176.173 176.117 0.002 0.000 0.999 13 I CA -0.184 61.122 61.300 0.010 0.000 1.129 13 I CB 1.533 39.541 38.000 0.014 0.000 1.288 13 I HN 0.017 nan 8.210 nan 0.000 0.444 14 L N 3.020 124.244 121.223 0.002 0.000 2.798 14 L HA 0.520 4.861 4.340 0.002 0.000 0.230 14 L C 0.183 177.052 176.870 -0.002 0.000 1.868 14 L CA -0.970 53.868 54.840 -0.003 0.000 2.126 14 L CB 0.351 42.407 42.059 -0.005 0.000 2.569 14 L HN 0.359 nan 8.230 nan 0.000 0.592 15 D N 0.403 120.802 120.400 -0.003 0.000 2.443 15 D HA 0.062 4.703 4.640 0.002 0.000 0.239 15 D C -0.397 175.903 176.300 0.001 0.000 1.136 15 D CA 0.445 54.444 54.000 -0.002 0.000 0.879 15 D CB 0.185 40.984 40.800 -0.003 0.000 1.195 15 D HN 0.399 nan 8.370 nan 0.000 0.443 16 D N 1.451 121.852 120.400 0.001 0.000 4.443 16 D HA -0.176 4.465 4.640 0.002 0.000 0.302 16 D C 0.881 177.184 176.300 0.005 0.000 2.380 16 D CA 1.148 55.150 54.000 0.003 0.000 1.094 16 D CB -0.648 40.154 40.800 0.003 0.000 1.105 16 D HN 0.572 nan 8.370 nan 0.000 1.285 17 G N -0.135 108.669 108.800 0.007 0.000 2.916 17 G HA2 -0.024 3.937 3.960 0.002 0.000 0.205 17 G HA3 -0.024 3.937 3.960 0.002 0.000 0.205 17 G C 0.599 175.506 174.900 0.011 0.000 1.163 17 G CA 0.568 45.674 45.100 0.009 0.000 0.821 17 G HN 0.232 nan 8.290 nan 0.000 0.515 18 K N 0.051 120.456 120.400 0.009 0.000 2.090 18 K HA 0.501 4.822 4.320 0.002 0.000 0.250 18 K C 0.536 177.144 176.600 0.012 0.000 1.004 18 K CA -0.486 55.807 56.287 0.010 0.000 0.919 18 K CB 1.119 33.623 32.500 0.008 0.000 1.045 18 K HN 0.064 nan 8.250 nan 0.000 0.471 19 R N -0.393 120.117 120.500 0.016 0.000 2.719 19 R HA 0.158 4.500 4.340 0.002 0.000 0.233 19 R C 1.495 177.805 176.300 0.017 0.000 1.257 19 R CA -0.349 55.763 56.100 0.020 0.000 1.109 19 R CB 0.511 30.827 30.300 0.027 0.000 1.447 19 R HN 0.791 nan 8.270 nan 0.000 0.537 20 T N -1.959 112.608 114.554 0.021 0.000 2.881 20 T HA -0.148 4.203 4.350 0.002 0.000 0.270 20 T C 1.016 175.728 174.700 0.020 0.000 1.068 20 T CA 1.608 63.719 62.100 0.018 0.000 1.131 20 T CB -0.322 68.561 68.868 0.026 0.000 0.871 20 T HN 0.696 nan 8.240 nan 0.000 0.479 21 D N 0.446 120.860 120.400 0.025 0.000 2.340 21 D HA 0.307 4.948 4.640 0.002 0.000 0.217 21 D C 1.568 177.877 176.300 0.016 0.000 1.081 21 D CA 0.352 54.366 54.000 0.023 0.000 0.842 21 D CB -0.542 40.276 40.800 0.029 0.000 0.934 21 D HN 0.575 nan 8.370 nan 0.000 0.511 22 G N 0.209 109.018 108.800 0.014 0.000 2.175 22 G HA2 -0.303 3.658 3.960 0.002 0.000 0.244 22 G HA3 -0.303 3.658 3.960 0.002 0.000 0.244 22 G C 0.348 175.254 174.900 0.011 0.000 0.982 22 G CA -0.205 44.901 45.100 0.009 0.000 0.641 22 G HN 0.423 nan 8.290 nan 0.000 0.527 23 R N 0.627 121.136 120.500 0.016 0.000 2.582 23 R HA 0.461 4.802 4.340 0.002 0.000 0.271 23 R C 0.640 176.952 176.300 0.020 0.000 1.078 23 R CA -0.132 55.980 56.100 0.019 0.000 1.127 23 R CB 0.575 30.892 30.300 0.028 0.000 1.038 23 R HN 0.224 nan 8.270 nan 0.000 0.500 24 K N 2.207 122.619 120.400 0.020 0.000 2.168 24 K HA 0.092 4.413 4.320 0.002 0.000 0.258 24 K C -1.627 174.989 176.600 0.026 0.000 1.010 24 K CA -1.578 54.721 56.287 0.020 0.000 0.929 24 K CB 0.613 33.124 32.500 0.019 0.000 0.998 24 K HN 0.259 nan 8.250 nan 0.000 0.479 25 P HA -0.195 nan 4.420 nan 0.000 0.218 25 P C 0.074 177.392 177.300 0.030 0.000 1.146 25 P CA 1.388 64.504 63.100 0.027 0.000 0.813 25 P CB 0.110 31.824 31.700 0.024 0.000 0.778 26 D N -1.381 119.037 120.400 0.030 0.000 2.491 26 D HA 0.033 4.674 4.640 0.002 0.000 0.228 26 D C -0.134 176.193 176.300 0.046 0.000 1.183 26 D CA -0.034 53.986 54.000 0.034 0.000 0.827 26 D CB -0.336 40.481 40.800 0.029 0.000 0.989 26 D HN 0.173 nan 8.370 nan 0.000 0.494 27 E N 0.490 120.719 120.200 0.049 0.000 2.171 27 E HA 0.408 4.759 4.350 0.002 0.000 0.271 27 E C -0.208 176.439 176.600 0.078 0.000 0.916 27 E CA -0.842 55.596 56.400 0.063 0.000 0.774 27 E CB 2.516 32.244 29.700 0.046 0.000 1.128 27 E HN 0.139 nan 8.360 nan 0.000 0.403 28 L N 2.760 124.054 121.223 0.117 0.000 2.436 28 L HA 0.331 4.673 4.340 0.002 0.000 0.265 28 L C 0.968 177.919 176.870 0.135 0.000 1.168 28 L CA -0.351 54.572 54.840 0.139 0.000 0.815 28 L CB 0.445 42.625 42.059 0.201 0.000 1.109 28 L HN 0.368 nan 8.230 nan 0.000 0.462 29 R N 0.466 121.040 120.500 0.122 0.000 2.726 29 R HA 0.148 4.489 4.340 0.002 0.000 0.272 29 R C 0.225 176.612 176.300 0.145 0.000 1.097 29 R CA -0.381 55.783 56.100 0.107 0.000 1.198 29 R CB 0.493 30.850 30.300 0.096 0.000 1.114 29 R HN 0.774 nan 8.270 nan 0.000 0.550 30 S N 0.502 116.260 115.700 0.097 0.000 2.572 30 S HA 0.224 4.696 4.470 0.002 0.000 0.279 30 S C 0.202 174.889 174.600 0.145 0.000 1.341 30 S CA -0.428 57.833 58.200 0.102 0.000 1.043 30 S CB 0.342 63.557 63.200 0.025 0.000 0.887 30 S HN 0.370 nan 8.310 nan 0.000 0.516 31 I N 1.607 122.289 120.570 0.188 0.000 2.474 31 I HA 0.531 4.702 4.170 0.002 0.000 0.294 31 I C -0.102 175.963 176.117 -0.086 0.000 1.005 31 I CA -0.551 60.785 61.300 0.059 0.000 1.113 31 I CB 2.088 40.120 38.000 0.054 0.000 1.289 31 I HN 0.706 nan 8.210 nan 0.000 0.436 32 K N 6.928 127.183 120.400 -0.241 0.000 2.482 32 K HA 0.731 5.052 4.320 0.002 0.000 0.251 32 K C -1.791 174.512 176.600 -0.495 0.000 0.936 32 K CA -0.456 55.640 56.287 -0.318 0.000 0.791 32 K CB 1.795 34.187 32.500 -0.179 0.000 1.213 32 K HN 0.552 nan 8.250 nan 0.000 0.428 33 I N 3.683 123.940 120.570 -0.522 0.000 2.569 33 I HA 0.309 4.481 4.170 0.002 0.000 0.290 33 I C -0.921 175.020 176.117 -0.293 0.000 1.088 33 I CA -0.634 60.391 61.300 -0.459 0.000 1.047 33 I CB 2.177 39.886 38.000 -0.484 0.000 1.237 33 I HN 0.690 nan 8.210 nan 0.000 0.421 34 E N 6.297 126.435 120.200 -0.104 0.000 2.356 34 E HA 0.739 5.091 4.350 0.002 0.000 0.275 34 E C -1.991 174.638 176.600 0.048 0.000 0.904 34 E CA -0.897 55.523 56.400 0.034 0.000 0.757 34 E CB 2.637 32.478 29.700 0.235 0.000 1.232 34 E HN 0.282 nan 8.360 nan 0.000 0.442 35 L N 1.142 122.398 121.223 0.055 0.000 2.319 35 L HA 0.625 4.966 4.340 0.002 0.000 0.267 35 L C 0.932 177.823 176.870 0.036 0.000 1.011 35 L CA 0.539 55.403 54.840 0.040 0.000 0.818 35 L CB 1.761 43.837 42.059 0.028 0.000 1.316 35 L HN 0.959 nan 8.230 nan 0.000 0.432 36 G N 1.177 109.989 108.800 0.020 0.000 2.273 36 G HA2 -0.218 3.744 3.960 0.002 0.000 0.280 36 G HA3 -0.218 3.744 3.960 0.002 0.000 0.280 36 G C 0.607 175.515 174.900 0.013 0.000 1.047 36 G CA 0.474 45.579 45.100 0.009 0.000 0.869 36 G HN 0.540 nan 8.290 nan 0.000 0.502 37 V N -0.664 119.263 119.914 0.021 0.000 3.129 37 V HA 0.357 4.478 4.120 0.002 0.000 0.259 37 V C 1.273 177.379 176.094 0.019 0.000 1.116 37 V CA 1.209 63.525 62.300 0.028 0.000 1.127 37 V CB -0.010 31.839 31.823 0.045 0.000 0.742 37 V HN 0.419 nan 8.190 nan 0.000 0.474 38 L N 0.250 121.478 121.223 0.009 0.000 2.313 38 L HA 0.428 4.770 4.340 0.002 0.000 0.283 38 L C 0.910 177.779 176.870 -0.002 0.000 1.013 38 L CA -0.592 54.252 54.840 0.007 0.000 0.816 38 L CB 1.611 43.672 42.059 0.004 0.000 1.236 38 L HN -0.088 nan 8.230 nan 0.000 0.419 39 K N 1.086 121.491 120.400 0.008 0.000 2.062 39 K HA 0.003 4.324 4.320 0.002 0.000 0.205 39 K C 1.240 177.847 176.600 0.012 0.000 1.051 39 K CA 1.260 57.551 56.287 0.007 0.000 0.941 39 K CB 0.064 32.570 32.500 0.010 0.000 0.719 39 K HN 0.442 nan 8.250 nan 0.000 0.440 40 N N 0.258 118.978 118.700 0.034 0.000 2.314 40 N HA 0.101 4.843 4.740 0.002 0.000 0.200 40 N C -0.480 175.095 175.510 0.109 0.000 1.135 40 N CA 0.149 53.239 53.050 0.067 0.000 0.835 40 N CB 0.660 39.194 38.487 0.077 0.000 0.989 40 N HN 0.063 nan 8.380 nan 0.000 0.478 41 A N 0.025 122.839 122.820 -0.011 0.000 2.330 41 A HA 0.383 4.704 4.320 0.002 0.000 0.329 41 A C 0.530 177.994 177.584 -0.200 0.000 1.135 41 A CA -0.594 51.290 52.037 -0.255 0.000 0.817 41 A CB 1.342 20.054 19.000 -0.480 0.000 1.269 41 A HN -0.069 nan 8.150 nan 0.000 0.469 42 D N 0.255 120.495 120.400 -0.268 0.000 2.234 42 D HA 0.175 4.816 4.640 0.002 0.000 0.205 42 D C 0.786 177.009 176.300 -0.128 0.000 0.962 42 D CA 1.782 55.698 54.000 -0.141 0.000 0.855 42 D CB 0.381 41.117 40.800 -0.107 0.000 0.951 42 D HN 0.715 nan 8.370 nan 0.000 0.500 43 G N -0.579 108.117 108.800 -0.174 0.000 2.720 43 G HA2 0.495 4.457 3.960 0.002 0.000 0.295 43 G HA3 0.495 4.457 3.960 0.002 0.000 0.295 43 G C -1.308 173.525 174.900 -0.112 0.000 1.437 43 G CA -0.430 44.607 45.100 -0.106 0.000 0.886 43 G HN 0.049 nan 8.290 nan 0.000 0.509 44 S N -1.081 114.589 115.700 -0.052 0.000 2.547 44 S HA 0.935 5.406 4.470 0.002 0.000 0.270 44 S C -0.654 173.958 174.600 0.020 0.000 1.150 44 S CA -0.269 57.918 58.200 -0.022 0.000 0.850 44 S CB 1.758 64.942 63.200 -0.026 0.000 1.118 44 S HN 2.386 nan 8.310 nan 0.000 0.461 45 A N 1.405 124.254 122.820 0.049 0.000 2.574 45 A HA 0.807 5.128 4.320 0.002 0.000 0.297 45 A C -1.383 176.260 177.584 0.099 0.000 1.062 45 A CA -0.790 51.291 52.037 0.075 0.000 0.686 45 A CB 1.040 20.099 19.000 0.098 0.000 1.285 45 A HN 0.874 nan 8.150 nan 0.000 0.403 46 I N 1.307 121.933 120.570 0.094 0.000 2.404 46 I HA 0.465 4.636 4.170 0.002 0.000 0.293 46 I C -1.034 175.155 176.117 0.121 0.000 0.992 46 I CA -0.323 61.044 61.300 0.110 0.000 1.149 46 I CB 1.586 39.637 38.000 0.085 0.000 1.315 46 I HN 0.662 nan 8.210 nan 0.000 0.446 47 F N 5.259 125.229 119.950 0.034 0.000 2.507 47 F HA 0.463 4.991 4.527 0.002 0.000 0.325 47 F C -0.379 175.440 175.800 0.031 0.000 1.116 47 F CA -0.347 57.667 58.000 0.024 0.000 0.930 47 F CB 1.472 40.488 39.000 0.027 0.000 1.146 47 F HN 0.407 nan 8.300 nan 0.000 0.447 48 E N 6.778 127.062 120.200 0.140 0.000 2.218 48 E HA 0.362 4.714 4.350 0.002 0.000 0.263 48 E C -0.994 175.748 176.600 0.236 0.000 0.879 48 E CA -0.749 55.761 56.400 0.182 0.000 0.762 48 E CB 2.295 32.027 29.700 0.054 0.000 1.166 48 E HN 0.513 nan 8.360 nan 0.000 0.415 49 M N 2.651 122.423 119.600 0.286 0.000 2.078 49 M HA 0.278 4.760 4.480 0.002 0.000 0.320 49 M C 0.740 177.125 176.300 0.143 0.000 0.969 49 M CA -0.088 55.352 55.300 0.233 0.000 0.929 49 M CB 1.272 34.016 32.600 0.240 0.000 1.504 49 M HN 0.893 nan 8.290 nan 0.000 0.419 50 G N 4.035 112.903 108.800 0.113 0.000 2.665 50 G HA2 -0.355 3.606 3.960 0.002 0.000 0.326 50 G HA3 -0.355 3.606 3.960 0.002 0.000 0.326 50 G C 0.585 175.531 174.900 0.077 0.000 1.231 50 G CA 0.683 45.832 45.100 0.082 0.000 0.992 50 G HN 0.708 nan 8.290 nan 0.000 0.549 51 N N 1.295 120.038 118.700 0.071 0.000 2.280 51 N HA 0.149 4.891 4.740 0.002 0.000 0.192 51 N C 0.474 176.030 175.510 0.077 0.000 1.109 51 N CA 0.891 53.982 53.050 0.068 0.000 0.855 51 N CB 0.313 38.834 38.487 0.057 0.000 0.974 51 N HN 0.488 nan 8.380 nan 0.000 0.482 52 T N 1.838 116.445 114.554 0.088 0.000 2.761 52 T HA 0.275 4.626 4.350 0.002 0.000 0.296 52 T C 0.163 174.935 174.700 0.121 0.000 0.934 52 T CA 0.037 62.193 62.100 0.093 0.000 1.091 52 T CB 0.731 69.651 68.868 0.087 0.000 0.896 52 T HN -0.012 nan 8.240 nan 0.000 0.515 53 K N 1.957 122.423 120.400 0.111 0.000 2.541 53 K HA 0.710 5.031 4.320 0.002 0.000 0.250 53 K C -1.003 175.666 176.600 0.116 0.000 0.950 53 K CA -0.807 55.556 56.287 0.127 0.000 0.805 53 K CB 2.372 34.936 32.500 0.108 0.000 1.166 53 K HN 0.598 nan 8.250 nan 0.000 0.430 54 A N 3.363 126.268 122.820 0.142 0.000 2.401 54 A HA 0.721 5.042 4.320 0.002 0.000 0.310 54 A C -1.287 176.375 177.584 0.130 0.000 1.075 54 A CA -0.803 51.304 52.037 0.117 0.000 0.746 54 A CB 1.035 20.102 19.000 0.111 0.000 1.277 54 A HN 0.827 nan 8.150 nan 0.000 0.425 55 I N 1.268 121.904 120.570 0.110 0.000 2.441 55 I HA 0.726 4.897 4.170 0.002 0.000 0.295 55 I C -0.020 176.165 176.117 0.114 0.000 0.994 55 I CA -0.516 60.850 61.300 0.111 0.000 1.144 55 I CB 1.646 39.706 38.000 0.101 0.000 1.314 55 I HN 0.800 nan 8.210 nan 0.000 0.445 56 A N 5.999 128.885 122.820 0.110 0.000 2.386 56 A HA 0.929 5.251 4.320 0.002 0.000 0.311 56 A C -1.206 176.430 177.584 0.085 0.000 1.068 56 A CA -0.476 51.629 52.037 0.113 0.000 0.743 56 A CB 1.587 20.647 19.000 0.100 0.000 1.258 56 A HN 0.869 nan 8.150 nan 0.000 0.429 57 A N 1.285 124.173 122.820 0.114 0.000 2.371 57 A HA 0.727 5.048 4.320 0.002 0.000 0.311 57 A C -1.103 176.465 177.584 -0.027 0.000 1.068 57 A CA -0.478 51.555 52.037 -0.007 0.000 0.744 57 A CB 1.475 20.494 19.000 0.031 0.000 1.239 57 A HN 1.214 nan 8.150 nan 0.000 0.435 58 V N 2.316 122.079 119.914 -0.251 0.000 2.448 58 V HA 0.388 4.509 4.120 0.002 0.000 0.295 58 V C -1.464 174.375 176.094 -0.425 0.000 1.025 58 V CA -0.326 61.875 62.300 -0.164 0.000 0.859 58 V CB 1.243 33.012 31.823 -0.091 0.000 0.988 58 V HN 0.759 nan 8.190 nan 0.000 0.431 59 Y N 3.055 123.414 120.300 0.098 0.000 2.491 59 Y HA 0.606 5.157 4.550 0.002 0.000 0.334 59 Y C 1.098 177.005 175.900 0.011 0.000 0.969 59 Y CA -0.410 57.725 58.100 0.059 0.000 1.241 59 Y CB 1.290 39.804 38.460 0.090 0.000 1.105 59 Y HN 0.766 nan 8.280 nan 0.000 0.503 60 G N 3.580 112.399 108.800 0.032 0.000 2.744 60 G HA2 0.161 4.122 3.960 0.002 0.000 0.257 60 G HA3 0.161 4.122 3.960 0.002 0.000 0.257 60 G C -2.614 172.229 174.900 -0.096 0.000 1.244 60 G CA -1.203 43.856 45.100 -0.068 0.000 0.916 60 G HN 0.328 nan 8.290 nan 0.000 0.564 61 P HA 0.182 nan 4.420 nan 0.000 0.263 61 P C -0.539 176.697 177.300 -0.107 0.000 1.195 61 P CA 0.573 63.515 63.100 -0.264 0.000 0.762 61 P CB 0.356 31.666 31.700 -0.650 0.000 0.799 62 K N 1.136 121.513 120.400 -0.038 0.000 2.527 62 K HA 0.405 4.726 4.320 0.002 0.000 0.260 62 K C -0.782 175.826 176.600 0.015 0.000 0.937 62 K CA -1.011 55.276 56.287 0.000 0.000 0.826 62 K CB 1.737 34.248 32.500 0.018 0.000 1.359 62 K HN 0.184 nan 8.250 nan 0.000 0.434 63 E N 1.964 122.176 120.200 0.020 0.000 2.568 63 E HA -0.103 4.249 4.350 0.002 0.000 0.262 63 E C -0.672 175.937 176.600 0.014 0.000 0.961 63 E CA 0.559 56.972 56.400 0.021 0.000 0.945 63 E CB 0.558 30.270 29.700 0.020 0.000 0.924 63 E HN 0.380 nan 8.360 nan 0.000 0.467 64 M N 2.854 122.459 119.600 0.009 0.000 2.209 64 M HA 0.123 4.604 4.480 0.002 0.000 0.355 64 M C 1.538 177.830 176.300 -0.013 0.000 1.171 64 M CA -0.019 55.279 55.300 -0.004 0.000 1.069 64 M CB 0.870 33.461 32.600 -0.014 0.000 1.622 64 M HN 0.911 nan 8.290 nan 0.000 0.459 65 H N 3.637 122.698 119.070 -0.014 0.000 2.371 65 H HA -0.073 4.484 4.556 0.002 0.000 0.292 65 H C -1.570 173.749 175.328 -0.014 0.000 1.066 65 H CA 1.898 57.939 56.048 -0.011 0.000 1.153 65 H CB -2.894 26.861 29.762 -0.011 0.000 1.375 65 H HN 0.612 nan 8.280 nan 0.000 0.558 66 P HA 0.368 nan 4.420 nan 0.000 0.295 66 P C 0.352 177.592 177.300 -0.101 0.000 1.354 66 P CA -0.353 62.723 63.100 -0.040 0.000 0.814 66 P CB 1.335 32.998 31.700 -0.062 0.000 0.935 67 R N 2.539 123.038 120.500 -0.003 0.000 2.127 67 R HA -0.185 4.156 4.340 0.002 0.000 0.238 67 R C 2.090 178.384 176.300 -0.009 0.000 1.134 67 R CA 1.386 57.486 56.100 -0.000 0.000 0.975 67 R CB -0.321 30.001 30.300 0.037 0.000 0.865 67 R HN 0.641 nan 8.270 nan 0.000 0.447 68 H N -0.447 118.629 119.070 0.010 0.000 2.518 68 H HA -0.101 4.457 4.556 0.002 0.000 0.289 68 H C 1.492 176.826 175.328 0.009 0.000 1.051 68 H CA 0.974 57.027 56.048 0.009 0.000 1.280 68 H CB -0.194 29.572 29.762 0.007 0.000 1.380 68 H HN 0.304 nan 8.280 nan 0.000 0.566 69 L N 1.914 122.848 121.223 -0.482 0.000 2.558 69 L HA 0.048 4.389 4.340 0.002 0.000 0.225 69 L C 1.148 177.943 176.870 -0.125 0.000 1.128 69 L CA 0.058 54.714 54.840 -0.306 0.000 0.868 69 L CB 0.065 41.906 42.059 -0.364 0.000 1.006 69 L HN 0.246 nan 8.230 nan 0.000 0.454 70 S N -0.142 115.508 115.700 -0.084 0.000 2.681 70 S HA 0.579 5.050 4.470 0.002 0.000 0.270 70 S C -0.379 174.217 174.600 -0.006 0.000 1.209 70 S CA -0.634 57.547 58.200 -0.030 0.000 0.988 70 S CB 1.346 64.538 63.200 -0.013 0.000 1.006 70 S HN 0.079 nan 8.310 nan 0.000 0.558 71 L N 0.931 122.159 121.223 0.009 0.000 2.362 71 L HA 0.460 4.801 4.340 0.002 0.000 0.271 71 L C -1.673 175.210 176.870 0.021 0.000 1.002 71 L CA -2.323 52.527 54.840 0.015 0.000 0.818 71 L CB 2.603 44.672 42.059 0.016 0.000 1.298 71 L HN 0.523 nan 8.230 nan 0.000 0.420 72 P HA -0.083 nan 4.420 nan 0.000 0.227 72 P C 0.209 177.518 177.300 0.015 0.000 1.161 72 P CA 0.973 64.084 63.100 0.018 0.000 0.788 72 P CB 0.310 32.019 31.700 0.015 0.000 0.822 73 D N -1.694 118.714 120.400 0.013 0.000 2.449 73 D HA 0.083 4.724 4.640 0.002 0.000 0.210 73 D C 0.719 177.024 176.300 0.008 0.000 1.094 73 D CA 0.079 54.083 54.000 0.006 0.000 0.846 73 D CB 0.519 41.321 40.800 0.002 0.000 1.003 73 D HN 0.119 nan 8.370 nan 0.000 0.504 74 R N -0.183 120.331 120.500 0.024 0.000 2.799 74 R HA 0.694 5.035 4.340 0.002 0.000 0.270 74 R C -1.009 175.333 176.300 0.070 0.000 1.010 74 R CA -0.870 55.253 56.100 0.039 0.000 0.916 74 R CB 2.071 32.390 30.300 0.031 0.000 1.228 74 R HN 0.024 nan 8.270 nan 0.000 0.469 75 A N 1.127 124.013 122.820 0.110 0.000 2.322 75 A HA 0.472 4.793 4.320 0.002 0.000 0.269 75 A C -0.254 177.368 177.584 0.063 0.000 1.094 75 A CA -0.415 51.691 52.037 0.115 0.000 0.807 75 A CB 0.774 19.883 19.000 0.182 0.000 1.047 75 A HN 0.329 nan 8.150 nan 0.000 0.487 76 V N 3.182 123.119 119.914 0.038 0.000 2.407 76 V HA 0.226 4.347 4.120 0.002 0.000 0.278 76 V C 0.101 176.199 176.094 0.007 0.000 1.037 76 V CA -0.219 62.090 62.300 0.014 0.000 0.900 76 V CB 1.032 32.853 31.823 -0.002 0.000 0.983 76 V HN 0.693 nan 8.190 nan 0.000 0.459 77 L N 6.114 127.337 121.223 0.000 0.000 2.305 77 L HA 0.532 4.873 4.340 0.002 0.000 0.281 77 L C 0.165 177.010 176.870 -0.042 0.000 1.085 77 L CA -0.376 54.455 54.840 -0.016 0.000 0.813 77 L CB 1.004 43.056 42.059 -0.011 0.000 1.157 77 L HN 0.578 nan 8.230 nan 0.000 0.436 78 R N 2.556 123.012 120.500 -0.073 0.000 2.360 78 R HA 0.594 4.935 4.340 0.002 0.000 0.318 78 R C -1.221 174.949 176.300 -0.216 0.000 0.950 78 R CA -0.429 55.595 56.100 -0.127 0.000 0.837 78 R CB 2.095 32.316 30.300 -0.132 0.000 1.165 78 R HN 0.302 nan 8.270 nan 0.000 0.458 79 V N 3.219 123.022 119.914 -0.185 0.000 2.604 79 V HA 0.514 4.635 4.120 0.002 0.000 0.305 79 V C -0.280 175.711 176.094 -0.171 0.000 1.043 79 V CA -0.867 61.323 62.300 -0.183 0.000 0.888 79 V CB 1.996 33.773 31.823 -0.077 0.000 0.995 79 V HN 0.622 nan 8.190 nan 0.000 0.429 80 R N 2.951 123.337 120.500 -0.191 0.000 2.409 80 R HA 0.426 4.767 4.340 0.002 0.000 0.313 80 R C -1.896 174.461 176.300 0.095 0.000 0.953 80 R CA -0.624 55.445 56.100 -0.052 0.000 0.849 80 R CB 1.410 31.666 30.300 -0.073 0.000 1.171 80 R HN 0.769 nan 8.270 nan 0.000 0.458 81 Y N 4.996 125.310 120.300 0.023 0.000 2.335 81 Y HA 0.332 4.883 4.550 0.002 0.000 0.339 81 Y C -1.216 174.755 175.900 0.119 0.000 0.987 81 Y CA -0.291 57.840 58.100 0.051 0.000 1.140 81 Y CB 0.565 39.032 38.460 0.011 0.000 1.173 81 Y HN 0.553 nan 8.280 nan 0.000 0.486 82 H N 7.607 126.365 119.070 -0.519 0.000 2.974 82 H HA 0.434 4.991 4.556 0.002 0.000 0.366 82 H C -1.540 173.516 175.328 -0.453 0.000 1.155 82 H CA -0.955 54.863 56.048 -0.384 0.000 1.186 82 H CB 1.601 31.275 29.762 -0.146 0.000 1.799 82 H HN 0.770 nan 8.280 nan 0.000 0.541 83 M N 3.864 122.868 119.600 -0.993 0.000 2.205 83 M HA 0.166 4.647 4.480 0.002 0.000 0.344 83 M C 0.456 176.272 176.300 -0.806 0.000 1.085 83 M CA -0.983 53.898 55.300 -0.699 0.000 1.001 83 M CB 1.592 33.922 32.600 -0.450 0.000 1.626 83 M HN 0.640 nan 8.290 nan 0.000 0.442 84 T N -0.138 114.096 114.554 -0.533 0.000 2.926 84 T HA 0.179 4.530 4.350 0.002 0.000 0.307 84 T C -2.058 172.274 174.700 -0.613 0.000 1.059 84 T CA -1.194 60.541 62.100 -0.608 0.000 1.122 84 T CB 0.362 68.686 68.868 -0.907 0.000 0.972 84 T HN 0.397 nan 8.240 nan 0.000 0.545 85 P HA -0.016 nan 4.420 nan 0.000 0.221 85 P C 0.629 177.818 177.300 -0.185 0.000 1.145 85 P CA 0.785 63.712 63.100 -0.288 0.000 0.795 85 P CB -0.205 31.403 31.700 -0.152 0.000 0.775 86 F N -2.323 117.617 119.950 -0.017 0.000 2.668 86 F HA 0.392 4.920 4.527 0.002 0.000 0.297 86 F C 1.317 177.110 175.800 -0.012 0.000 1.124 86 F CA -0.552 57.443 58.000 -0.009 0.000 1.353 86 F CB -1.482 37.519 39.000 0.001 0.000 0.992 86 F HN -0.171 nan 8.300 nan 0.000 0.524 87 S N -1.130 114.584 115.700 0.022 0.000 2.501 87 S HA 0.118 4.589 4.470 0.002 0.000 0.220 87 S C 0.823 175.449 174.600 0.045 0.000 0.997 87 S CA 0.545 58.773 58.200 0.048 0.000 0.919 87 S CB -0.874 62.282 63.200 -0.074 0.000 0.778 87 S HN 0.459 nan 8.310 nan 0.000 0.523 88 T N -1.654 112.919 114.554 0.031 0.000 2.888 88 T HA 0.457 4.808 4.350 0.002 0.000 0.288 88 T C -0.012 174.713 174.700 0.043 0.000 1.063 88 T CA -0.718 61.398 62.100 0.027 0.000 1.010 88 T CB 1.194 70.061 68.868 -0.000 0.000 1.214 88 T HN -0.145 nan 8.240 nan 0.000 0.533 89 D N 0.413 120.834 120.400 0.035 0.000 2.117 89 D HA -0.023 4.618 4.640 0.002 0.000 0.198 89 D C 0.389 176.710 176.300 0.035 0.000 0.982 89 D CA 1.246 55.269 54.000 0.038 0.000 0.828 89 D CB 0.341 41.162 40.800 0.035 0.000 0.967 89 D HN 0.591 nan 8.370 nan 0.000 0.464 90 E N 1.029 121.243 120.200 0.024 0.000 2.216 90 E HA 0.212 4.563 4.350 0.002 0.000 0.279 90 E C -0.000 176.608 176.600 0.014 0.000 0.997 90 E CA -0.562 55.849 56.400 0.019 0.000 0.817 90 E CB 1.953 31.660 29.700 0.011 0.000 1.096 90 E HN -0.043 nan 8.360 nan 0.000 0.393 91 R N 3.154 123.665 120.500 0.019 0.000 2.484 91 R HA -0.006 4.336 4.340 0.002 0.000 0.293 91 R C -0.272 176.020 176.300 -0.013 0.000 1.023 91 R CA 0.222 56.329 56.100 0.012 0.000 1.037 91 R CB 0.353 30.668 30.300 0.026 0.000 0.951 91 R HN 0.314 nan 8.270 nan 0.000 0.418 92 K N 3.396 123.769 120.400 -0.044 0.000 2.249 92 K HA 0.027 4.348 4.320 0.002 0.000 0.280 92 K C 0.087 176.655 176.600 -0.053 0.000 1.033 92 K CA -0.585 55.665 56.287 -0.062 0.000 0.946 92 K CB 0.627 33.059 32.500 -0.115 0.000 1.005 92 K HN 0.527 nan 8.250 nan 0.000 0.469 93 N N 4.283 122.965 118.700 -0.031 0.000 2.447 93 N HA -0.014 4.727 4.740 0.002 0.000 0.263 93 N C -1.480 174.028 175.510 -0.003 0.000 1.226 93 N CA -1.180 51.863 53.050 -0.011 0.000 0.906 93 N CB 0.874 39.361 38.487 -0.000 0.000 1.060 93 N HN 0.340 nan 8.380 nan 0.000 0.468 94 P HA -0.048 nan 4.420 nan 0.000 0.223 94 P C -0.037 177.371 177.300 0.179 0.000 1.151 94 P CA 0.460 63.638 63.100 0.130 0.000 0.787 94 P CB 0.054 31.811 31.700 0.095 0.000 0.788 95 A N 1.831 124.698 122.820 0.078 0.000 2.540 95 A HA 0.279 4.601 4.320 0.002 0.000 0.239 95 A C -2.100 175.530 177.584 0.075 0.000 1.061 95 A CA -0.776 51.296 52.037 0.059 0.000 0.758 95 A CB -1.125 17.894 19.000 0.031 0.000 0.991 95 A HN 0.105 nan 8.150 nan 0.000 0.502 96 P HA 0.214 nan 4.420 nan 0.000 0.271 96 P C -0.089 177.245 177.300 0.057 0.000 1.220 96 P CA -0.086 63.069 63.100 0.092 0.000 0.768 96 P CB 0.972 32.721 31.700 0.083 0.000 0.848 97 S N 2.760 118.492 115.700 0.054 0.000 2.672 97 S HA 0.331 4.803 4.470 0.002 0.000 0.276 97 S C 1.247 175.870 174.600 0.037 0.000 1.207 97 S CA -0.751 57.469 58.200 0.035 0.000 1.002 97 S CB 1.236 64.450 63.200 0.024 0.000 0.998 97 S HN 0.297 nan 8.310 nan 0.000 0.542 98 R N 0.513 121.027 120.500 0.022 0.000 2.103 98 R HA -0.122 4.219 4.340 0.002 0.000 0.242 98 R C 2.512 178.822 176.300 0.017 0.000 1.142 98 R CA 1.594 57.703 56.100 0.015 0.000 0.960 98 R CB -0.451 29.852 30.300 0.005 0.000 0.858 98 R HN 0.699 nan 8.270 nan 0.000 0.439 99 R N 1.508 122.020 120.500 0.019 0.000 2.083 99 R HA -0.185 4.156 4.340 0.002 0.000 0.237 99 R C 1.808 178.141 176.300 0.055 0.000 1.137 99 R CA 1.835 57.947 56.100 0.020 0.000 0.951 99 R CB -0.046 30.268 30.300 0.023 0.000 0.851 99 R HN 0.340 nan 8.270 nan 0.000 0.434 100 E N 0.043 120.310 120.200 0.112 0.000 2.110 100 E HA -0.175 4.176 4.350 0.002 0.000 0.193 100 E C 2.057 178.745 176.600 0.147 0.000 0.988 100 E CA 1.353 57.885 56.400 0.219 0.000 0.804 100 E CB -0.070 29.745 29.700 0.191 0.000 0.745 100 E HN 0.410 nan 8.360 nan 0.000 0.458 101 I N 1.120 121.736 120.570 0.078 0.000 2.179 101 I HA -0.272 3.900 4.170 0.002 0.000 0.242 101 I C 2.694 178.820 176.117 0.016 0.000 1.088 101 I CA 1.201 62.528 61.300 0.045 0.000 1.357 101 I CB -0.220 37.797 38.000 0.029 0.000 1.051 101 I HN 0.138 nan 8.210 nan 0.000 0.409 102 E N 1.406 121.605 120.200 -0.002 0.000 2.051 102 E HA -0.223 4.128 4.350 0.002 0.000 0.192 102 E C 2.366 178.926 176.600 -0.067 0.000 0.991 102 E CA 1.301 57.682 56.400 -0.031 0.000 0.799 102 E CB -0.052 29.626 29.700 -0.037 0.000 0.748 102 E HN 0.456 nan 8.360 nan 0.000 0.449 103 L N 0.622 121.779 121.223 -0.109 0.000 2.141 103 L HA -0.134 4.207 4.340 0.002 0.000 0.209 103 L C 2.683 179.439 176.870 -0.190 0.000 1.094 103 L CA 0.812 55.501 54.840 -0.251 0.000 0.763 103 L CB -0.304 41.415 42.059 -0.566 0.000 0.908 103 L HN 0.119 nan 8.230 nan 0.000 0.437 104 S N -0.258 115.417 115.700 -0.042 0.000 2.370 104 S HA -0.215 4.256 4.470 0.002 0.000 0.226 104 S C 2.010 176.596 174.600 -0.024 0.000 1.033 104 S CA 1.348 59.559 58.200 0.019 0.000 1.011 104 S CB -0.150 63.087 63.200 0.063 0.000 0.852 104 S HN 0.327 nan 8.310 nan 0.000 0.457 105 K N 1.115 121.496 120.400 -0.030 0.000 2.002 105 K HA -0.073 4.248 4.320 0.002 0.000 0.209 105 K C 2.044 178.620 176.600 -0.041 0.000 1.048 105 K CA 1.324 57.593 56.287 -0.030 0.000 0.930 105 K CB -0.404 32.080 32.500 -0.026 0.000 0.714 105 K HN 0.200 nan 8.250 nan 0.000 0.438 106 V N 1.839 121.717 119.914 -0.060 0.000 2.332 106 V HA -0.271 3.850 4.120 0.002 0.000 0.248 106 V C 2.367 178.423 176.094 -0.064 0.000 1.055 106 V CA 1.784 64.046 62.300 -0.064 0.000 1.038 106 V CB -0.302 31.468 31.823 -0.088 0.000 0.651 106 V HN 0.313 nan 8.190 nan 0.000 0.450 107 I N -0.650 119.870 120.570 -0.084 0.000 2.252 107 I HA -0.226 3.945 4.170 0.002 0.000 0.245 107 I C 2.727 178.824 176.117 -0.034 0.000 1.102 107 I CA 1.546 62.807 61.300 -0.065 0.000 1.385 107 I CB -0.442 37.516 38.000 -0.070 0.000 1.064 107 I HN 0.208 nan 8.210 nan 0.000 0.414 108 R N 1.205 121.687 120.500 -0.030 0.000 2.083 108 R HA -0.219 4.122 4.340 0.002 0.000 0.237 108 R C 2.118 178.408 176.300 -0.016 0.000 1.137 108 R CA 1.887 57.973 56.100 -0.023 0.000 0.951 108 R CB -0.161 30.123 30.300 -0.026 0.000 0.851 108 R HN 0.410 nan 8.270 nan 0.000 0.434 109 E N -0.331 119.859 120.200 -0.018 0.000 2.110 109 E HA -0.171 4.180 4.350 0.002 0.000 0.193 109 E C 1.932 178.529 176.600 -0.005 0.000 0.988 109 E CA 0.978 57.372 56.400 -0.010 0.000 0.804 109 E CB -0.075 29.618 29.700 -0.012 0.000 0.745 109 E HN 0.465 nan 8.360 nan 0.000 0.458 110 A N 1.306 124.120 122.820 -0.010 0.000 1.902 110 A HA -0.167 4.154 4.320 0.002 0.000 0.217 110 A C 2.191 179.776 177.584 0.002 0.000 1.181 110 A CA 1.098 53.132 52.037 -0.005 0.000 0.623 110 A CB -0.605 18.386 19.000 -0.016 0.000 0.818 110 A HN 0.132 nan 8.150 nan 0.000 0.443 111 L N -0.804 120.419 121.223 -0.000 0.000 2.093 111 L HA -0.155 4.186 4.340 0.002 0.000 0.208 111 L C 2.507 179.387 176.870 0.016 0.000 1.085 111 L CA 1.283 56.128 54.840 0.009 0.000 0.755 111 L CB -0.557 41.505 42.059 0.006 0.000 0.904 111 L HN 0.460 nan 8.230 nan 0.000 0.435 112 E N -0.051 120.156 120.200 0.011 0.000 2.204 112 E HA -0.188 4.163 4.350 0.002 0.000 0.195 112 E C 2.205 178.816 176.600 0.018 0.000 0.990 112 E CA 1.474 57.884 56.400 0.016 0.000 0.821 112 E CB -0.025 29.680 29.700 0.010 0.000 0.750 112 E HN 0.534 nan 8.360 nan 0.000 0.477 113 S N -0.183 115.526 115.700 0.015 0.000 2.522 113 S HA 0.122 4.593 4.470 0.002 0.000 0.227 113 S C 1.804 176.415 174.600 0.019 0.000 0.986 113 S CA 0.525 58.734 58.200 0.015 0.000 0.929 113 S CB 0.490 63.698 63.200 0.012 0.000 0.769 113 S HN 0.242 nan 8.310 nan 0.000 0.529 114 A N 1.089 123.924 122.820 0.024 0.000 1.984 114 A HA 0.543 4.864 4.320 0.002 0.000 0.203 114 A C 0.800 178.410 177.584 0.043 0.000 1.292 114 A CA 0.129 52.184 52.037 0.031 0.000 0.782 114 A CB -0.181 18.838 19.000 0.032 0.000 0.924 114 A HN 0.351 nan 8.150 nan 0.000 0.475 115 V N 2.009 121.953 119.914 0.049 0.000 2.555 115 V HA 0.114 4.235 4.120 0.002 0.000 0.286 115 V C 0.269 176.410 176.094 0.078 0.000 1.044 115 V CA -0.024 62.320 62.300 0.073 0.000 1.026 115 V CB 0.966 32.835 31.823 0.075 0.000 0.981 115 V HN 0.425 nan 8.190 nan 0.000 0.480 116 L N 6.175 127.455 121.223 0.094 0.000 2.376 116 L HA 0.053 4.394 4.340 0.002 0.000 0.250 116 L C 1.478 178.391 176.870 0.072 0.000 1.335 116 L CA -0.169 54.705 54.840 0.057 0.000 1.214 116 L CB 0.026 42.098 42.059 0.023 0.000 1.395 116 L HN 0.804 nan 8.230 nan 0.000 0.424 117 V N -1.904 118.063 119.914 0.088 0.000 2.720 117 V HA -0.194 3.927 4.120 0.002 0.000 0.256 117 V C 1.869 177.997 176.094 0.057 0.000 1.082 117 V CA 1.221 63.601 62.300 0.132 0.000 1.101 117 V CB -0.454 31.427 31.823 0.095 0.000 0.693 117 V HN 0.558 nan 8.190 nan 0.000 0.479 118 E N 0.872 121.058 120.200 -0.022 0.000 2.265 118 E HA -0.078 4.273 4.350 0.002 0.000 0.196 118 E C 1.815 178.316 176.600 -0.164 0.000 0.996 118 E CA 0.913 57.275 56.400 -0.063 0.000 0.832 118 E CB -0.465 29.201 29.700 -0.057 0.000 0.756 118 E HN 0.482 nan 8.360 nan 0.000 0.491 119 L N -0.729 120.285 121.223 -0.347 0.000 2.265 119 L HA -0.065 4.276 4.340 0.002 0.000 0.215 119 L C 0.257 176.617 176.870 -0.850 0.000 1.117 119 L CA 1.337 55.741 54.840 -0.727 0.000 0.782 119 L CB -0.176 41.183 42.059 -1.166 0.000 0.914 119 L HN 0.088 nan 8.230 nan 0.000 0.441 120 F N -0.858 119.098 119.950 0.009 0.000 2.523 120 F HA 0.372 4.901 4.527 0.002 0.000 0.322 120 F C -2.166 173.639 175.800 0.009 0.000 1.361 120 F CA -2.345 55.662 58.000 0.011 0.000 1.151 120 F CB 0.043 39.051 39.000 0.013 0.000 1.391 120 F HN -0.154 nan 8.300 nan 0.000 0.566 121 P HA 0.123 nan 4.420 nan 0.000 0.269 121 P C 0.316 177.664 177.300 0.081 0.000 1.215 121 P CA 0.048 63.190 63.100 0.070 0.000 0.780 121 P CB 0.580 32.300 31.700 0.033 0.000 0.898 122 R N -2.174 118.361 120.500 0.059 0.000 3.989 122 R HA -0.116 4.226 4.340 0.002 0.000 0.377 122 R C 0.347 176.677 176.300 0.049 0.000 1.158 122 R CA 1.457 57.585 56.100 0.045 0.000 1.035 122 R CB -3.187 27.137 30.300 0.040 0.000 1.557 122 R HN 0.748 nan 8.270 nan 0.000 0.551 123 T N -3.242 111.353 114.554 0.068 0.000 2.940 123 T HA 0.875 5.226 4.350 0.002 0.000 0.288 123 T C -0.070 174.653 174.700 0.038 0.000 1.045 123 T CA -0.220 61.913 62.100 0.055 0.000 1.018 123 T CB 2.907 71.819 68.868 0.073 0.000 1.151 123 T HN 0.334 nan 8.240 nan 0.000 0.529 124 A N 1.146 123.977 122.820 0.018 0.000 2.350 124 A HA 0.797 5.118 4.320 0.002 0.000 0.324 124 A C -0.621 176.965 177.584 0.002 0.000 1.118 124 A CA -1.069 50.975 52.037 0.011 0.000 0.783 124 A CB 0.715 19.720 19.000 0.009 0.000 1.236 124 A HN 0.883 nan 8.150 nan 0.000 0.457 125 I N 2.208 122.777 120.570 -0.001 0.000 2.382 125 I HA 0.252 4.423 4.170 0.002 0.000 0.286 125 I C -1.075 175.052 176.117 0.016 0.000 1.002 125 I CA -0.584 60.713 61.300 -0.005 0.000 1.135 125 I CB 1.735 39.715 38.000 -0.033 0.000 1.288 125 I HN 0.496 nan 8.210 nan 0.000 0.448 126 D N 6.561 127.013 120.400 0.087 0.000 2.232 126 D HA 0.335 4.977 4.640 0.002 0.000 0.242 126 D C -0.461 175.905 176.300 0.110 0.000 1.093 126 D CA -0.096 53.954 54.000 0.082 0.000 0.845 126 D CB 2.404 43.402 40.800 0.330 0.000 1.124 126 D HN 0.041 nan 8.370 nan 0.000 0.467 127 V N 3.762 123.610 119.914 -0.110 0.000 2.350 127 V HA 0.346 4.467 4.120 0.002 0.000 0.285 127 V C -0.582 175.418 176.094 -0.156 0.000 1.014 127 V CA -0.738 61.545 62.300 -0.028 0.000 0.831 127 V CB 0.346 32.152 31.823 -0.029 0.000 1.000 127 V HN 0.308 nan 8.190 nan 0.000 0.433 128 F N 2.192 122.217 119.950 0.124 0.000 2.436 128 F HA 0.641 5.169 4.527 0.002 0.000 0.340 128 F C 0.678 176.533 175.800 0.091 0.000 1.113 128 F CA -0.320 57.748 58.000 0.112 0.000 1.022 128 F CB 2.131 41.219 39.000 0.147 0.000 1.128 128 F HN 0.285 nan 8.300 nan 0.000 0.466 129 T N 3.378 118.064 114.554 0.221 0.000 2.824 129 T HA 0.427 4.778 4.350 0.002 0.000 0.282 129 T C -0.974 173.785 174.700 0.099 0.000 0.993 129 T CA -0.680 61.508 62.100 0.147 0.000 0.967 129 T CB 1.111 70.063 68.868 0.139 0.000 0.960 129 T HN 0.364 nan 8.240 nan 0.000 0.441 130 E N 2.825 123.068 120.200 0.072 0.000 2.241 130 E HA 0.361 4.712 4.350 0.002 0.000 0.263 130 E C -0.930 175.654 176.600 -0.025 0.000 0.882 130 E CA -0.727 55.686 56.400 0.022 0.000 0.769 130 E CB 2.228 31.976 29.700 0.079 0.000 1.185 130 E HN 0.420 nan 8.360 nan 0.000 0.415 131 I N 3.731 124.219 120.570 -0.136 0.000 2.379 131 I HA 0.037 4.208 4.170 0.002 0.000 0.290 131 I C 1.415 177.498 176.117 -0.057 0.000 1.063 131 I CA 0.336 61.580 61.300 -0.093 0.000 1.351 131 I CB 0.513 38.419 38.000 -0.156 0.000 1.410 131 I HN 0.513 nan 8.210 nan 0.000 0.505 132 L N 5.226 126.472 121.223 0.038 0.000 2.298 132 L HA 0.184 4.525 4.340 0.002 0.000 0.209 132 L C 0.310 177.266 176.870 0.144 0.000 1.084 132 L CA 0.458 55.371 54.840 0.122 0.000 0.816 132 L CB -0.216 41.938 42.059 0.159 0.000 0.967 132 L HN 0.564 nan 8.230 nan 0.000 0.460 133 Q N -0.427 119.429 119.800 0.093 0.000 2.315 133 Q HA 0.666 5.007 4.340 0.002 0.000 0.273 133 Q C -1.206 174.827 176.000 0.056 0.000 1.053 133 Q CA -0.460 55.393 55.803 0.084 0.000 0.817 133 Q CB 2.848 31.639 28.738 0.089 0.000 1.326 133 Q HN 0.115 nan 8.270 nan 0.000 0.423 134 A N 1.386 124.231 122.820 0.042 0.000 2.318 134 A HA 0.574 4.896 4.320 0.002 0.000 0.324 134 A C -0.762 176.847 177.584 0.042 0.000 1.170 134 A CA -0.302 51.757 52.037 0.037 0.000 0.810 134 A CB 0.769 19.779 19.000 0.017 0.000 1.198 134 A HN 0.692 nan 8.150 nan 0.000 0.484 135 D N 1.080 121.508 120.400 0.047 0.000 3.078 135 D HA 0.470 5.112 4.640 0.002 0.000 0.363 135 D C -0.022 176.303 176.300 0.042 0.000 1.391 135 D CA 0.950 54.977 54.000 0.046 0.000 0.754 135 D CB 0.185 41.016 40.800 0.053 0.000 1.238 135 D HN 1.551 nan 8.370 nan 0.000 0.500 136 A N -0.886 121.954 122.820 0.034 0.000 2.435 136 A HA 0.333 4.654 4.320 0.002 0.000 0.686 136 A C 1.312 178.911 177.584 0.025 0.000 0.138 136 A CA 0.730 52.781 52.037 0.024 0.000 0.024 136 A CB -1.309 17.702 19.000 0.019 0.000 3.974 136 A HN 1.414 nan 8.150 nan 0.000 0.548 137 G N 0.182 108.987 108.800 0.008 0.000 2.143 137 G HA2 -0.061 3.900 3.960 0.002 0.000 0.249 137 G HA3 -0.061 3.900 3.960 0.002 0.000 0.249 137 G C 1.349 176.252 174.900 0.005 0.000 0.981 137 G CA 1.379 46.476 45.100 -0.006 0.000 0.665 137 G HN 2.274 nan 8.290 nan 0.000 0.528 138 S N 0.681 116.409 115.700 0.047 0.000 2.365 138 S HA -0.227 4.244 4.470 0.002 0.000 0.225 138 S C 2.335 177.017 174.600 0.137 0.000 1.039 138 S CA 1.863 60.133 58.200 0.116 0.000 1.033 138 S CB -0.370 62.945 63.200 0.191 0.000 0.887 138 S HN 0.995 nan 8.310 nan 0.000 0.447 139 R N 1.644 122.152 120.500 0.012 0.000 2.127 139 R HA -0.046 4.295 4.340 0.002 0.000 0.238 139 R C 2.011 178.248 176.300 -0.105 0.000 1.134 139 R CA 1.478 57.476 56.100 -0.169 0.000 0.975 139 R CB -0.746 29.360 30.300 -0.324 0.000 0.865 139 R HN 0.373 nan 8.270 nan 0.000 0.447 140 L N 0.834 121.999 121.223 -0.097 0.000 2.095 140 L HA -0.039 4.302 4.340 0.002 0.000 0.204 140 L C 2.581 179.331 176.870 -0.200 0.000 1.080 140 L CA 0.456 55.215 54.840 -0.135 0.000 0.759 140 L CB -0.265 41.715 42.059 -0.131 0.000 0.914 140 L HN -0.024 nan 8.230 nan 0.000 0.439 141 V N -0.567 119.243 119.914 -0.173 0.000 2.287 141 V HA -0.320 3.801 4.120 0.002 0.000 0.248 141 V C 2.777 178.787 176.094 -0.140 0.000 1.053 141 V CA 2.103 64.252 62.300 -0.253 0.000 1.027 141 V CB -0.564 31.235 31.823 -0.040 0.000 0.646 141 V HN 0.556 nan 8.190 nan 0.000 0.447 142 S N 0.085 115.794 115.700 0.014 0.000 2.359 142 S HA -0.236 4.235 4.470 0.002 0.000 0.224 142 S C 2.015 176.631 174.600 0.027 0.000 1.035 142 S CA 2.158 60.413 58.200 0.092 0.000 1.018 142 S CB -0.440 62.934 63.200 0.290 0.000 0.876 142 S HN 0.419 nan 8.310 nan 0.000 0.448 143 L N 1.272 122.477 121.223 -0.030 0.000 2.046 143 L HA 0.065 4.406 4.340 0.002 0.000 0.208 143 L C 2.435 179.264 176.870 -0.069 0.000 1.077 143 L CA 2.074 56.885 54.840 -0.047 0.000 0.747 143 L CB -0.740 41.274 42.059 -0.074 0.000 0.896 143 L HN 0.421 nan 8.230 nan 0.000 0.432 144 M N -1.053 118.443 119.600 -0.173 0.000 2.132 144 M HA -0.145 4.336 4.480 0.002 0.000 0.263 144 M C 2.321 178.603 176.300 -0.031 0.000 1.065 144 M CA 1.643 56.826 55.300 -0.196 0.000 1.122 144 M CB -0.610 31.634 32.600 -0.593 0.000 1.365 144 M HN 0.441 nan 8.290 nan 0.000 0.411 145 A N 0.694 123.510 122.820 -0.008 0.000 1.917 145 A HA -0.155 4.167 4.320 0.002 0.000 0.219 145 A C 2.377 180.017 177.584 0.093 0.000 1.182 145 A CA 2.200 54.318 52.037 0.135 0.000 0.633 145 A CB -1.020 18.068 19.000 0.145 0.000 0.819 145 A HN 0.515 nan 8.150 nan 0.000 0.448 146 A N -0.917 121.937 122.820 0.058 0.000 1.858 146 A HA -0.135 4.186 4.320 0.002 0.000 0.216 146 A C 2.502 180.112 177.584 0.043 0.000 1.190 146 A CA 2.314 54.381 52.037 0.049 0.000 0.617 146 A CB -1.170 17.853 19.000 0.038 0.000 0.827 146 A HN 0.612 nan 8.150 nan 0.000 0.443 147 S N -0.521 115.202 115.700 0.039 0.000 2.365 147 S HA -0.155 4.317 4.470 0.002 0.000 0.225 147 S C 1.917 176.553 174.600 0.060 0.000 1.039 147 S CA 1.753 59.981 58.200 0.047 0.000 1.033 147 S CB -0.502 62.727 63.200 0.048 0.000 0.887 147 S HN 0.461 nan 8.310 nan 0.000 0.447 148 L N 0.844 122.116 121.223 0.080 0.000 2.156 148 L HA 0.038 4.380 4.340 0.002 0.000 0.208 148 L C 2.868 179.770 176.870 0.054 0.000 1.095 148 L CA 1.009 55.897 54.840 0.081 0.000 0.770 148 L CB -0.582 41.551 42.059 0.123 0.000 0.914 148 L HN 0.391 nan 8.230 nan 0.000 0.439 149 A N 0.132 122.982 122.820 0.050 0.000 1.933 149 A HA -0.145 4.176 4.320 0.002 0.000 0.218 149 A C 2.251 179.836 177.584 0.002 0.000 1.175 149 A CA 1.347 53.397 52.037 0.021 0.000 0.628 149 A CB -0.617 18.395 19.000 0.020 0.000 0.814 149 A HN 0.342 nan 8.150 nan 0.000 0.444 150 L N -0.800 120.431 121.223 0.014 0.000 2.046 150 L HA -0.178 4.163 4.340 0.002 0.000 0.208 150 L C 3.089 179.967 176.870 0.014 0.000 1.077 150 L CA 1.074 55.918 54.840 0.008 0.000 0.747 150 L CB -0.488 41.584 42.059 0.021 0.000 0.896 150 L HN 0.422 nan 8.230 nan 0.000 0.432 151 A N -0.169 122.667 122.820 0.027 0.000 1.902 151 A HA -0.294 4.027 4.320 0.002 0.000 0.217 151 A C 1.986 179.579 177.584 0.016 0.000 1.181 151 A CA 2.125 54.179 52.037 0.029 0.000 0.623 151 A CB -0.704 18.317 19.000 0.036 0.000 0.818 151 A HN 0.436 nan 8.150 nan 0.000 0.443 152 D N -0.217 120.189 120.400 0.011 0.000 2.182 152 D HA -0.027 4.614 4.640 0.002 0.000 0.201 152 D C 1.807 178.100 176.300 -0.012 0.000 0.986 152 D CA 1.398 55.399 54.000 0.001 0.000 0.847 152 D CB -0.151 40.649 40.800 -0.000 0.000 0.942 152 D HN 0.355 nan 8.370 nan 0.000 0.467 153 A N -0.789 122.017 122.820 -0.023 0.000 2.206 153 A HA 0.369 4.690 4.320 0.002 0.000 0.211 153 A C 1.846 179.416 177.584 -0.023 0.000 1.158 153 A CA 1.070 53.084 52.037 -0.039 0.000 0.761 153 A CB -0.595 18.367 19.000 -0.064 0.000 0.801 153 A HN 0.467 nan 8.150 nan 0.000 0.473 154 G N -0.862 107.938 108.800 -0.001 0.000 2.160 154 G HA2 -0.229 3.732 3.960 0.002 0.000 0.244 154 G HA3 -0.229 3.732 3.960 0.002 0.000 0.244 154 G C 0.030 174.953 174.900 0.038 0.000 1.022 154 G CA 0.284 45.396 45.100 0.019 0.000 0.741 154 G HN 0.476 nan 8.290 nan 0.000 0.508 155 I N 1.762 122.348 120.570 0.026 0.000 2.352 155 I HA 0.256 4.427 4.170 0.002 0.000 0.290 155 I C -1.681 174.506 176.117 0.117 0.000 1.036 155 I CA -2.187 59.149 61.300 0.060 0.000 1.336 155 I CB 1.129 39.124 38.000 -0.009 0.000 1.407 155 I HN -0.105 nan 8.210 nan 0.000 0.497 156 P HA 0.210 nan 4.420 nan 0.000 0.267 156 P C -0.817 176.552 177.300 0.115 0.000 1.205 156 P CA 0.175 63.356 63.100 0.135 0.000 0.765 156 P CB 0.545 32.326 31.700 0.135 0.000 0.828 157 M N 1.746 121.395 119.600 0.081 0.000 2.631 157 M HA 0.407 4.888 4.480 0.002 0.000 0.288 157 M C 1.354 177.688 176.300 0.056 0.000 1.260 157 M CA -0.811 54.530 55.300 0.069 0.000 0.842 157 M CB 2.504 35.144 32.600 0.067 0.000 1.743 157 M HN 0.150 nan 8.290 nan 0.000 0.461 158 R N 0.266 120.794 120.500 0.047 0.000 2.096 158 R HA -0.013 4.328 4.340 0.002 0.000 0.235 158 R C -0.103 176.226 176.300 0.048 0.000 1.127 158 R CA 1.227 57.350 56.100 0.038 0.000 0.968 158 R CB 0.032 30.347 30.300 0.026 0.000 0.861 158 R HN 0.604 nan 8.270 nan 0.000 0.440 159 D N -2.429 118.007 120.400 0.060 0.000 2.755 159 D HA 0.209 4.850 4.640 0.002 0.000 0.277 159 D C -1.167 175.201 176.300 0.113 0.000 1.261 159 D CA -0.582 53.474 54.000 0.094 0.000 0.759 159 D CB 0.714 41.550 40.800 0.060 0.000 1.279 159 D HN -0.186 nan 8.370 nan 0.000 0.420 160 L N 0.718 122.059 121.223 0.197 0.000 2.472 160 L HA 0.442 4.783 4.340 0.002 0.000 0.260 160 L C 0.292 177.250 176.870 0.146 0.000 1.209 160 L CA -0.473 54.483 54.840 0.194 0.000 0.817 160 L CB 0.366 42.584 42.059 0.265 0.000 1.106 160 L HN 0.334 nan 8.230 nan 0.000 0.479 161 I N 1.038 121.671 120.570 0.105 0.000 2.378 161 I HA 0.502 4.673 4.170 0.002 0.000 0.291 161 I C -0.173 175.977 176.117 0.055 0.000 0.992 161 I CA -0.245 61.083 61.300 0.047 0.000 1.154 161 I CB 1.786 39.794 38.000 0.014 0.000 1.315 161 I HN 0.594 nan 8.210 nan 0.000 0.448 162 A N 4.530 127.369 122.820 0.032 0.000 2.365 162 A HA 0.951 5.272 4.320 0.002 0.000 0.318 162 A C -0.332 177.237 177.584 -0.025 0.000 1.091 162 A CA -0.536 51.518 52.037 0.029 0.000 0.763 162 A CB 1.649 20.713 19.000 0.108 0.000 1.248 162 A HN 0.812 nan 8.150 nan 0.000 0.442 163 G N -0.316 108.449 108.800 -0.058 0.000 2.696 163 G HA2 0.744 4.705 3.960 0.002 0.000 0.295 163 G HA3 0.744 4.705 3.960 0.002 0.000 0.295 163 G C -1.119 173.745 174.900 -0.061 0.000 1.398 163 G CA -0.046 45.015 45.100 -0.065 0.000 0.920 163 G HN 1.799 nan 8.290 nan 0.000 0.492 164 V N -1.780 118.104 119.914 -0.050 0.000 3.087 164 V HA 0.902 5.023 4.120 0.002 0.000 0.306 164 V C 0.129 176.186 176.094 -0.061 0.000 1.187 164 V CA -1.137 61.140 62.300 -0.039 0.000 0.999 164 V CB 1.303 33.122 31.823 -0.006 0.000 1.049 164 V HN 1.654 nan 8.190 nan 0.000 0.431 165 A N 2.004 124.792 122.820 -0.054 0.000 2.320 165 A HA 0.794 5.116 4.320 0.002 0.000 0.287 165 A C -0.314 177.245 177.584 -0.041 0.000 1.181 165 A CA -0.461 51.535 52.037 -0.067 0.000 0.831 165 A CB 1.105 20.071 19.000 -0.056 0.000 1.102 165 A HN 1.398 nan 8.150 nan 0.000 0.513 166 V N 2.196 122.078 119.914 -0.053 0.000 2.994 166 V HA 0.934 5.056 4.120 0.002 0.000 0.318 166 V C 0.601 176.684 176.094 -0.018 0.000 1.085 166 V CA 0.730 63.017 62.300 -0.021 0.000 0.998 166 V CB 2.122 33.940 31.823 -0.010 0.000 1.063 166 V HN 1.481 nan 8.190 nan 0.000 0.447 167 G N 2.949 111.752 108.800 0.006 0.000 2.554 167 G HA2 0.486 4.448 3.960 0.002 0.000 0.306 167 G HA3 0.486 4.448 3.960 0.002 0.000 0.306 167 G C -1.800 173.118 174.900 0.030 0.000 1.320 167 G CA -0.661 44.448 45.100 0.015 0.000 0.800 167 G HN 0.683 nan 8.290 nan 0.000 0.481 168 K N -0.352 120.069 120.400 0.036 0.000 2.507 168 K HA 0.669 4.990 4.320 0.002 0.000 0.252 168 K C 0.466 177.095 176.600 0.047 0.000 0.943 168 K CA -0.204 56.108 56.287 0.042 0.000 0.808 168 K CB 1.835 34.362 32.500 0.046 0.000 1.142 168 K HN 0.609 nan 8.250 nan 0.000 0.426 169 A N 3.090 125.938 122.820 0.047 0.000 2.134 169 A HA 0.174 4.495 4.320 0.002 0.000 0.223 169 A C 0.032 177.647 177.584 0.052 0.000 1.738 169 A CA 0.561 52.631 52.037 0.055 0.000 0.722 169 A CB 0.064 19.094 19.000 0.049 0.000 1.346 169 A HN 0.690 nan 8.150 nan 0.000 0.557 170 D N -1.035 119.388 120.400 0.039 0.000 2.943 170 D HA 0.434 5.075 4.640 0.002 0.000 0.347 170 D C 0.691 177.008 176.300 0.029 0.000 1.305 170 D CA 0.766 54.785 54.000 0.033 0.000 0.870 170 D CB 0.266 41.079 40.800 0.022 0.000 1.081 170 D HN 0.686 nan 8.370 nan 0.000 0.492 171 G N -0.310 108.510 108.800 0.034 0.000 2.205 171 G HA2 -0.289 3.673 3.960 0.002 0.000 0.261 171 G HA3 -0.289 3.673 3.960 0.002 0.000 0.261 171 G C 0.448 175.367 174.900 0.031 0.000 0.980 171 G CA 0.285 45.404 45.100 0.032 0.000 0.632 171 G HN 0.384 nan 8.290 nan 0.000 0.533 172 V N 1.705 121.638 119.914 0.031 0.000 2.439 172 V HA 0.565 4.686 4.120 0.002 0.000 0.282 172 V C 0.875 176.989 176.094 0.033 0.000 1.039 172 V CA -0.734 61.584 62.300 0.029 0.000 0.913 172 V CB 1.679 33.517 31.823 0.026 0.000 0.983 172 V HN 0.306 nan 8.190 nan 0.000 0.460 173 I N 6.307 126.896 120.570 0.032 0.000 2.471 173 I HA 0.322 4.493 4.170 0.002 0.000 0.286 173 I C 0.095 176.229 176.117 0.030 0.000 1.079 173 I CA 0.488 61.808 61.300 0.033 0.000 1.398 173 I CB 0.455 38.476 38.000 0.035 0.000 1.403 173 I HN 0.586 nan 8.210 nan 0.000 0.530 174 I N 4.508 125.096 120.570 0.030 0.000 2.892 174 I HA 0.634 4.806 4.170 0.002 0.000 0.306 174 I C -1.330 174.804 176.117 0.027 0.000 1.078 174 I CA -1.204 60.114 61.300 0.030 0.000 1.032 174 I CB 2.087 40.107 38.000 0.033 0.000 1.229 174 I HN 0.307 nan 8.210 nan 0.000 0.435 175 L N 3.680 124.921 121.223 0.030 0.000 2.313 175 L HA 0.570 4.912 4.340 0.002 0.000 0.283 175 L C -0.768 176.122 176.870 0.034 0.000 1.013 175 L CA 0.370 55.228 54.840 0.030 0.000 0.816 175 L CB 1.086 43.166 42.059 0.035 0.000 1.236 175 L HN 0.824 nan 8.230 nan 0.000 0.419 176 D N 3.780 124.196 120.400 0.027 0.000 3.830 176 D HA -0.170 4.472 4.640 0.002 0.000 0.247 176 D C -1.223 175.098 176.300 0.035 0.000 1.073 176 D CA 0.690 54.710 54.000 0.033 0.000 1.116 176 D CB -0.403 40.429 40.800 0.053 0.000 0.909 176 D HN 0.528 nan 8.370 nan 0.000 0.418 177 L N 2.378 123.616 121.223 0.025 0.000 2.397 177 L HA 0.312 4.653 4.340 0.002 0.000 0.271 177 L C 1.583 178.476 176.870 0.038 0.000 1.148 177 L CA -0.542 54.317 54.840 0.031 0.000 0.825 177 L CB 0.404 42.477 42.059 0.022 0.000 1.117 177 L HN 0.313 nan 8.230 nan 0.000 0.456 178 N N 1.229 119.957 118.700 0.047 0.000 2.267 178 N HA -0.083 4.658 4.740 0.002 0.000 0.226 178 N C 1.026 176.565 175.510 0.049 0.000 1.314 178 N CA -0.270 52.812 53.050 0.053 0.000 0.887 178 N CB 0.898 39.424 38.487 0.065 0.000 1.120 178 N HN 0.641 nan 8.380 nan 0.000 0.440 179 E N 0.278 120.508 120.200 0.050 0.000 2.077 179 E HA -0.204 4.148 4.350 0.002 0.000 0.193 179 E C 1.240 177.877 176.600 0.063 0.000 0.989 179 E CA 1.432 57.857 56.400 0.042 0.000 0.800 179 E CB -0.012 29.713 29.700 0.042 0.000 0.746 179 E HN 0.599 nan 8.360 nan 0.000 0.452 180 T N 0.891 115.512 114.554 0.111 0.000 2.720 180 T HA -0.163 4.188 4.350 0.002 0.000 0.268 180 T C 1.645 176.483 174.700 0.231 0.000 1.037 180 T CA 1.573 63.801 62.100 0.213 0.000 1.144 180 T CB -0.199 68.782 68.868 0.188 0.000 0.864 180 T HN 0.277 nan 8.240 nan 0.000 0.444 181 E N 0.559 120.842 120.200 0.138 0.000 2.106 181 E HA -0.123 4.228 4.350 0.002 0.000 0.192 181 E C 2.122 178.768 176.600 0.076 0.000 0.984 181 E CA 0.807 57.277 56.400 0.116 0.000 0.806 181 E CB -0.096 29.650 29.700 0.077 0.000 0.750 181 E HN 0.303 nan 8.360 nan 0.000 0.458 182 D N 0.743 121.165 120.400 0.037 0.000 2.104 182 D HA -0.192 4.449 4.640 0.002 0.000 0.194 182 D C 1.900 178.165 176.300 -0.060 0.000 0.994 182 D CA 1.129 55.124 54.000 -0.010 0.000 0.830 182 D CB -0.035 40.754 40.800 -0.019 0.000 0.959 182 D HN 0.101 nan 8.370 nan 0.000 0.452 183 M N -1.586 117.949 119.600 -0.108 0.000 2.132 183 M HA -0.125 4.357 4.480 0.002 0.000 0.263 183 M C 1.184 177.202 176.300 -0.469 0.000 1.065 183 M CA 1.460 56.547 55.300 -0.354 0.000 1.122 183 M CB -0.014 32.286 32.600 -0.500 0.000 1.365 183 M HN 0.107 nan 8.290 nan 0.000 0.411 184 W N -0.537 120.766 121.300 0.005 0.000 2.975 184 W HA 0.331 4.992 4.660 0.001 0.000 0.316 184 W C 1.176 177.698 176.519 0.005 0.000 1.131 184 W CA -0.316 57.032 57.345 0.005 0.000 1.624 184 W CB -0.270 29.194 29.460 0.006 0.000 1.038 184 W HN 0.124 nan 8.180 nan 0.000 0.571 185 G N 0.855 109.761 108.800 0.176 0.000 2.684 185 G HA2 0.089 4.050 3.960 0.002 0.000 0.255 185 G HA3 0.089 4.050 3.960 0.002 0.000 0.255 185 G C 0.323 175.269 174.900 0.076 0.000 1.219 185 G CA -0.146 45.022 45.100 0.113 0.000 0.901 185 G HN 0.102 nan 8.290 nan 0.000 0.548 186 E N -0.518 119.719 120.200 0.061 0.000 2.250 186 E HA 0.373 4.724 4.350 0.002 0.000 0.192 186 E C 0.979 177.597 176.600 0.029 0.000 0.986 186 E CA 0.988 57.415 56.400 0.046 0.000 0.849 186 E CB 0.491 30.218 29.700 0.046 0.000 0.797 186 E HN 0.603 nan 8.360 nan 0.000 0.482 187 A N 0.286 123.123 122.820 0.027 0.000 2.594 187 A HA 0.593 4.914 4.320 0.002 0.000 0.295 187 A C -1.782 175.805 177.584 0.005 0.000 1.071 187 A CA -0.743 51.303 52.037 0.016 0.000 0.685 187 A CB 1.664 20.682 19.000 0.030 0.000 1.285 187 A HN -0.050 nan 8.150 nan 0.000 0.405 188 D N 1.035 121.427 120.400 -0.014 0.000 2.855 188 D HA 0.481 5.123 4.640 0.002 0.000 0.241 188 D C -1.194 175.069 176.300 -0.062 0.000 1.277 188 D CA -0.001 53.979 54.000 -0.033 0.000 0.918 188 D CB 1.288 42.065 40.800 -0.037 0.000 1.462 188 D HN 0.521 nan 8.370 nan 0.000 0.559 189 M N 5.660 125.206 119.600 -0.090 0.000 1.960 189 M HA 0.359 4.841 4.480 0.002 0.000 0.271 189 M C -2.793 173.362 176.300 -0.242 0.000 0.862 189 M CA -1.679 53.516 55.300 -0.175 0.000 0.854 189 M CB 1.860 34.364 32.600 -0.160 0.000 1.575 189 M HN 0.032 nan 8.290 nan 0.000 0.375 190 P HA 0.260 nan 4.420 nan 0.000 0.271 190 P C -1.099 176.001 177.300 -0.334 0.000 1.220 190 P CA 0.288 63.258 63.100 -0.216 0.000 0.768 190 P CB 0.763 32.365 31.700 -0.163 0.000 0.848 191 I N 2.117 122.530 120.570 -0.261 0.000 2.569 191 I HA 0.610 4.781 4.170 0.002 0.000 0.290 191 I C -0.355 175.715 176.117 -0.078 0.000 1.088 191 I CA -0.884 60.273 61.300 -0.240 0.000 1.047 191 I CB 2.327 40.194 38.000 -0.223 0.000 1.237 191 I HN 0.297 nan 8.210 nan 0.000 0.421 192 A N 7.638 130.446 122.820 -0.020 0.000 2.393 192 A HA 0.975 5.296 4.320 0.002 0.000 0.306 192 A C -0.748 176.854 177.584 0.031 0.000 1.050 192 A CA -0.592 51.440 52.037 -0.009 0.000 0.724 192 A CB 1.672 20.651 19.000 -0.035 0.000 1.248 192 A HN 0.705 nan 8.150 nan 0.000 0.424 193 M N 1.566 121.167 119.600 0.003 0.000 2.658 193 M HA 0.512 4.993 4.480 0.002 0.000 0.295 193 M C -0.763 175.500 176.300 -0.062 0.000 1.248 193 M CA -0.470 54.824 55.300 -0.011 0.000 0.843 193 M CB 2.107 34.694 32.600 -0.023 0.000 1.749 193 M HN 0.599 nan 8.290 nan 0.000 0.464 194 M N 1.977 121.534 119.600 -0.071 0.000 2.435 194 M HA 0.229 4.710 4.480 0.002 0.000 0.344 194 M C -1.948 174.217 176.300 -0.224 0.000 1.329 194 M CA -1.594 53.636 55.300 -0.117 0.000 1.320 194 M CB 0.336 32.907 32.600 -0.048 0.000 1.309 194 M HN 0.274 nan 8.290 nan 0.000 0.451 195 P HA -0.115 nan 4.420 nan 0.000 0.215 195 P C 1.119 178.188 177.300 -0.384 0.000 1.153 195 P CA 1.318 64.104 63.100 -0.524 0.000 0.853 195 P CB 0.241 31.337 31.700 -1.006 0.000 0.788 196 S N -0.947 114.524 115.700 -0.381 0.000 2.419 196 S HA -0.052 4.420 4.470 0.002 0.000 0.233 196 S C 1.571 176.128 174.600 -0.071 0.000 1.016 196 S CA 1.000 59.132 58.200 -0.113 0.000 0.974 196 S CB -0.811 62.409 63.200 0.033 0.000 0.786 196 S HN 0.148 nan 8.310 nan 0.000 0.492 197 L N 0.539 121.712 121.223 -0.084 0.000 2.585 197 L HA 0.260 4.601 4.340 0.002 0.000 0.226 197 L C 0.007 176.847 176.870 -0.050 0.000 1.113 197 L CA -0.047 54.765 54.840 -0.048 0.000 0.876 197 L CB -0.523 41.518 42.059 -0.031 0.000 1.072 197 L HN 0.252 nan 8.230 nan 0.000 0.468 198 N N 0.315 118.970 118.700 -0.075 0.000 2.721 198 N HA -0.183 4.558 4.740 0.002 0.000 0.249 198 N C -0.401 175.094 175.510 -0.025 0.000 1.072 198 N CA 0.175 53.188 53.050 -0.062 0.000 0.710 198 N CB -0.597 37.855 38.487 -0.058 0.000 0.993 198 N HN 0.330 nan 8.380 nan 0.000 0.547 199 Q N 0.676 120.463 119.800 -0.021 0.000 2.325 199 Q HA 0.378 4.719 4.340 0.002 0.000 0.262 199 Q C -0.308 175.713 176.000 0.035 0.000 0.968 199 Q CA -0.486 55.323 55.803 0.009 0.000 0.877 199 Q CB 2.121 30.859 28.738 -0.000 0.000 1.253 199 Q HN 0.079 nan 8.270 nan 0.000 0.448 200 V N 2.849 122.812 119.914 0.082 0.000 2.455 200 V HA 0.072 4.193 4.120 0.002 0.000 0.273 200 V C 1.269 177.415 176.094 0.087 0.000 1.045 200 V CA 0.275 62.653 62.300 0.130 0.000 0.976 200 V CB 1.113 33.077 31.823 0.234 0.000 0.993 200 V HN 0.836 nan 8.190 nan 0.000 0.475 201 T N 4.626 119.222 114.554 0.071 0.000 2.983 201 T HA 0.244 4.595 4.350 0.002 0.000 0.250 201 T C 0.283 175.011 174.700 0.047 0.000 1.037 201 T CA 0.712 62.837 62.100 0.042 0.000 1.142 201 T CB 0.026 68.906 68.868 0.020 0.000 0.876 201 T HN 0.416 nan 8.240 nan 0.000 0.455 202 L N 0.628 121.888 121.223 0.063 0.000 2.431 202 L HA 0.660 5.001 4.340 0.002 0.000 0.266 202 L C -2.093 174.842 176.870 0.109 0.000 0.978 202 L CA -1.051 53.819 54.840 0.049 0.000 0.822 202 L CB 2.252 44.299 42.059 -0.020 0.000 1.310 202 L HN 0.143 nan 8.230 nan 0.000 0.409 203 F N 3.801 123.721 119.950 -0.050 0.000 2.787 203 F HA 0.470 4.998 4.527 0.002 0.000 0.340 203 F C -1.084 174.675 175.800 -0.068 0.000 1.232 203 F CA -0.088 57.874 58.000 -0.064 0.000 1.051 203 F CB 1.521 40.475 39.000 -0.076 0.000 1.330 203 F HN 0.475 nan 8.300 nan 0.000 0.522 204 Q N 5.020 124.742 119.800 -0.131 0.000 2.379 204 Q HA 0.673 5.014 4.340 0.002 0.000 0.278 204 Q C -1.991 173.938 176.000 -0.118 0.000 1.068 204 Q CA -1.275 54.502 55.803 -0.044 0.000 0.816 204 Q CB 3.607 32.301 28.738 -0.073 0.000 1.387 204 Q HN 0.639 nan 8.270 nan 0.000 0.413 205 L N 2.122 123.329 121.223 -0.025 0.000 2.409 205 L HA 0.546 4.887 4.340 0.002 0.000 0.272 205 L C -1.758 175.095 176.870 -0.028 0.000 0.980 205 L CA -0.133 54.687 54.840 -0.033 0.000 0.826 205 L CB 1.744 43.817 42.059 0.023 0.000 1.268 205 L HN 0.759 nan 8.230 nan 0.000 0.407 206 N N 3.573 122.250 118.700 -0.037 0.000 2.319 206 N HA 0.954 5.695 4.740 0.002 0.000 0.305 206 N C 0.108 175.604 175.510 -0.023 0.000 1.103 206 N CA -0.028 53.002 53.050 -0.032 0.000 0.815 206 N CB 2.189 40.651 38.487 -0.041 0.000 1.288 206 N HN 1.033 nan 8.380 nan 0.000 0.493 207 G N -0.123 108.665 108.800 -0.019 0.000 2.443 207 G HA2 0.126 4.087 3.960 0.002 0.000 0.209 207 G HA3 0.126 4.087 3.960 0.002 0.000 0.209 207 G C -1.037 173.862 174.900 -0.002 0.000 1.176 207 G CA -0.222 44.873 45.100 -0.008 0.000 1.074 207 G HN 1.255 nan 8.290 nan 0.000 0.577 208 S N -0.654 115.052 115.700 0.011 0.000 2.562 208 S HA 0.750 5.222 4.470 0.002 0.000 0.274 208 S C -0.722 173.896 174.600 0.031 0.000 1.160 208 S CA 0.050 58.258 58.200 0.014 0.000 0.933 208 S CB 0.888 64.095 63.200 0.012 0.000 1.100 208 S HN 0.893 nan 8.310 nan 0.000 0.468 209 M N 2.807 122.429 119.600 0.036 0.000 2.520 209 M HA 0.339 4.820 4.480 0.002 0.000 0.280 209 M C -0.337 176.001 176.300 0.062 0.000 1.232 209 M CA -0.671 54.669 55.300 0.067 0.000 0.892 209 M CB 2.604 35.275 32.600 0.117 0.000 1.728 209 M HN 0.785 nan 8.290 nan 0.000 0.475 210 T N -1.657 112.943 114.554 0.077 0.000 2.899 210 T HA 0.337 4.688 4.350 0.002 0.000 0.295 210 T C -2.245 172.531 174.700 0.128 0.000 1.033 210 T CA -1.376 60.768 62.100 0.074 0.000 1.084 210 T CB 0.676 69.583 68.868 0.065 0.000 0.979 210 T HN 0.340 nan 8.240 nan 0.000 0.532 211 P HA -0.108 nan 4.420 nan 0.000 0.216 211 P C 1.058 178.522 177.300 0.274 0.000 1.153 211 P CA 1.071 64.293 63.100 0.203 0.000 0.858 211 P CB 0.015 31.786 31.700 0.118 0.000 0.789 212 D N -0.571 119.925 120.400 0.160 0.000 2.097 212 D HA -0.157 4.484 4.640 0.002 0.000 0.195 212 D C 1.936 178.308 176.300 0.120 0.000 0.989 212 D CA 1.159 55.232 54.000 0.121 0.000 0.827 212 D CB -0.552 40.295 40.800 0.078 0.000 0.966 212 D HN 0.309 nan 8.370 nan 0.000 0.456 213 E N -0.340 119.937 120.200 0.128 0.000 2.058 213 E HA -0.173 4.178 4.350 0.002 0.000 0.194 213 E C 1.964 178.655 176.600 0.151 0.000 0.997 213 E CA 0.592 57.062 56.400 0.116 0.000 0.801 213 E CB -0.260 29.504 29.700 0.105 0.000 0.746 213 E HN 0.285 nan 8.360 nan 0.000 0.450 214 F N 1.739 121.729 119.950 0.067 0.000 2.120 214 F HA -0.211 4.317 4.527 0.002 0.000 0.300 214 F C 2.196 178.090 175.800 0.158 0.000 1.095 214 F CA 1.607 59.659 58.000 0.088 0.000 1.249 214 F CB -0.063 38.975 39.000 0.063 0.000 0.995 214 F HN -0.219 nan 8.300 nan 0.000 0.480 215 R N -0.086 120.304 120.500 -0.183 0.000 2.092 215 R HA -0.129 4.213 4.340 0.002 0.000 0.231 215 R C 2.396 178.656 176.300 -0.067 0.000 1.119 215 R CA 1.719 57.695 56.100 -0.206 0.000 0.970 215 R CB -0.336 29.952 30.300 -0.020 0.000 0.864 215 R HN 0.478 nan 8.270 nan 0.000 0.440 216 Q N -0.421 119.373 119.800 -0.010 0.000 2.020 216 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 216 Q C 2.188 178.196 176.000 0.014 0.000 0.982 216 Q CA 1.704 57.510 55.803 0.005 0.000 0.838 216 Q CB -0.152 28.601 28.738 0.024 0.000 0.899 216 Q HN 0.356 nan 8.270 nan 0.000 0.423 217 A N 0.708 123.545 122.820 0.029 0.000 1.908 217 A HA -0.213 4.108 4.320 0.002 0.000 0.218 217 A C 1.888 179.527 177.584 0.091 0.000 1.181 217 A CA 1.196 53.260 52.037 0.046 0.000 0.627 217 A CB -0.824 18.207 19.000 0.051 0.000 0.818 217 A HN 0.420 nan 8.150 nan 0.000 0.445 218 F N 1.544 121.398 119.950 -0.160 0.000 2.091 218 F HA -0.191 4.337 4.527 0.002 0.000 0.299 218 F C 1.824 177.567 175.800 -0.095 0.000 1.103 218 F CA 1.862 59.773 58.000 -0.148 0.000 1.228 218 F CB -0.753 38.059 39.000 -0.315 0.000 0.984 218 F HN 0.286 nan 8.300 nan 0.000 0.477 219 D N 0.095 120.457 120.400 -0.063 0.000 2.123 219 D HA -0.186 4.455 4.640 0.002 0.000 0.196 219 D C 2.353 178.613 176.300 -0.067 0.000 0.992 219 D CA 1.180 55.098 54.000 -0.137 0.000 0.833 219 D CB -0.659 40.081 40.800 -0.099 0.000 0.954 219 D HN 0.288 nan 8.370 nan 0.000 0.455 220 L N 0.923 122.138 121.223 -0.013 0.000 2.046 220 L HA -0.066 4.275 4.340 0.002 0.000 0.208 220 L C 2.174 179.050 176.870 0.010 0.000 1.077 220 L CA 1.712 56.553 54.840 0.002 0.000 0.747 220 L CB -0.857 41.212 42.059 0.016 0.000 0.896 220 L HN -0.023 nan 8.230 nan 0.000 0.432 221 A N -1.126 121.715 122.820 0.035 0.000 1.917 221 A HA -0.199 4.122 4.320 0.002 0.000 0.219 221 A C 2.288 179.883 177.584 0.018 0.000 1.182 221 A CA 2.187 54.249 52.037 0.043 0.000 0.633 221 A CB -1.195 17.865 19.000 0.099 0.000 0.819 221 A HN 0.311 nan 8.150 nan 0.000 0.448 222 V N 0.281 120.183 119.914 -0.020 0.000 2.332 222 V HA -0.300 3.821 4.120 0.002 0.000 0.248 222 V C 2.480 178.548 176.094 -0.043 0.000 1.055 222 V CA 2.385 64.647 62.300 -0.064 0.000 1.038 222 V CB -0.671 31.057 31.823 -0.159 0.000 0.651 222 V HN 0.554 nan 8.190 nan 0.000 0.450 223 K N 0.115 120.495 120.400 -0.033 0.000 2.057 223 K HA -0.107 4.214 4.320 0.002 0.000 0.207 223 K C 2.286 178.887 176.600 0.002 0.000 1.049 223 K CA 1.476 57.754 56.287 -0.015 0.000 0.931 223 K CB -0.670 31.824 32.500 -0.009 0.000 0.714 223 K HN 0.560 nan 8.250 nan 0.000 0.440 224 G N 1.896 110.702 108.800 0.010 0.000 2.433 224 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 224 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 224 G C 1.566 176.475 174.900 0.015 0.000 1.186 224 G CA 0.712 45.824 45.100 0.020 0.000 0.779 224 G HN 0.128 nan 8.290 nan 0.000 0.543 225 I N 1.198 121.774 120.570 0.010 0.000 2.194 225 I HA -0.239 3.932 4.170 0.002 0.000 0.246 225 I C 2.504 178.640 176.117 0.032 0.000 1.093 225 I CA 1.053 62.360 61.300 0.011 0.000 1.355 225 I CB -0.179 37.814 38.000 -0.011 0.000 1.046 225 I HN 0.093 nan 8.210 nan 0.000 0.413 226 N N 0.666 119.376 118.700 0.017 0.000 2.223 226 N HA -0.114 4.628 4.740 0.002 0.000 0.185 226 N C 1.876 177.422 175.510 0.061 0.000 1.016 226 N CA 1.353 54.435 53.050 0.054 0.000 0.863 226 N CB -0.221 38.279 38.487 0.022 0.000 0.983 226 N HN 0.390 nan 8.380 nan 0.000 0.429 227 I N 0.787 121.357 120.570 -0.000 0.000 2.233 227 I HA -0.171 4.000 4.170 0.002 0.000 0.243 227 I C 1.955 177.985 176.117 -0.146 0.000 1.093 227 I CA 0.720 61.967 61.300 -0.088 0.000 1.380 227 I CB -0.137 37.798 38.000 -0.108 0.000 1.067 227 I HN -0.000 nan 8.210 nan 0.000 0.413 228 I N -0.246 120.287 120.570 -0.061 0.000 2.208 228 I HA -0.352 3.819 4.170 0.002 0.000 0.245 228 I C 2.608 178.764 176.117 0.065 0.000 1.097 228 I CA 1.557 62.855 61.300 -0.004 0.000 1.363 228 I CB -0.528 37.528 38.000 0.093 0.000 1.051 228 I HN 0.213 nan 8.210 nan 0.000 0.413 229 Y N 2.439 122.716 120.300 -0.038 0.000 2.128 229 Y HA -0.288 4.263 4.550 0.002 0.000 0.284 229 Y C 2.418 178.296 175.900 -0.038 0.000 1.154 229 Y CA 1.654 59.741 58.100 -0.021 0.000 1.149 229 Y CB -0.515 37.933 38.460 -0.019 0.000 0.976 229 Y HN 0.216 nan 8.280 nan 0.000 0.505 230 N N 0.296 118.938 118.700 -0.097 0.000 2.223 230 N HA -0.170 4.572 4.740 0.002 0.000 0.185 230 N C 1.920 177.315 175.510 -0.193 0.000 1.016 230 N CA 1.591 54.529 53.050 -0.186 0.000 0.863 230 N CB -0.481 37.942 38.487 -0.107 0.000 0.983 230 N HN 0.425 nan 8.380 nan 0.000 0.429 231 L N 1.140 122.252 121.223 -0.184 0.000 2.109 231 L HA -0.068 4.273 4.340 0.002 0.000 0.207 231 L C 2.141 178.925 176.870 -0.144 0.000 1.086 231 L CA 0.929 55.658 54.840 -0.185 0.000 0.760 231 L CB -0.304 41.606 42.059 -0.247 0.000 0.910 231 L HN 0.134 nan 8.230 nan 0.000 0.437 232 E N -0.059 120.080 120.200 -0.103 0.000 2.051 232 E HA -0.203 4.148 4.350 0.002 0.000 0.192 232 E C 2.352 178.875 176.600 -0.128 0.000 0.991 232 E CA 0.823 57.188 56.400 -0.058 0.000 0.799 232 E CB -0.057 29.664 29.700 0.035 0.000 0.748 232 E HN 0.334 nan 8.360 nan 0.000 0.449 233 R N 0.683 121.036 120.500 -0.245 0.000 2.091 233 R HA -0.187 4.154 4.340 0.002 0.000 0.238 233 R C 2.339 178.556 176.300 -0.138 0.000 1.136 233 R CA 1.515 57.474 56.100 -0.236 0.000 0.959 233 R CB -0.191 29.907 30.300 -0.337 0.000 0.856 233 R HN 0.106 nan 8.270 nan 0.000 0.437 234 E N 0.681 120.804 120.200 -0.128 0.000 2.107 234 E HA -0.065 4.286 4.350 0.002 0.000 0.191 234 E C 1.634 178.193 176.600 -0.068 0.000 0.982 234 E CA 1.480 57.828 56.400 -0.086 0.000 0.809 234 E CB -0.143 29.507 29.700 -0.083 0.000 0.756 234 E HN 0.274 nan 8.360 nan 0.000 0.459 235 A N 0.268 123.038 122.820 -0.084 0.000 2.015 235 A HA -0.071 4.250 4.320 0.002 0.000 0.219 235 A C 2.076 179.640 177.584 -0.034 0.000 1.163 235 A CA 1.162 53.158 52.037 -0.069 0.000 0.646 235 A CB -0.556 18.386 19.000 -0.097 0.000 0.806 235 A HN 0.349 nan 8.150 nan 0.000 0.448 236 L N -0.412 120.788 121.223 -0.038 0.000 2.093 236 L HA -0.093 4.248 4.340 0.002 0.000 0.208 236 L C 2.291 179.152 176.870 -0.014 0.000 1.085 236 L CA 1.976 56.803 54.840 -0.022 0.000 0.755 236 L CB -0.423 41.617 42.059 -0.032 0.000 0.904 236 L HN 0.341 nan 8.230 nan 0.000 0.435 237 K N -1.318 119.069 120.400 -0.021 0.000 2.021 237 K HA -0.018 4.303 4.320 0.002 0.000 0.205 237 K C 1.983 178.584 176.600 0.002 0.000 1.047 237 K CA 1.454 57.734 56.287 -0.011 0.000 0.943 237 K CB -0.187 32.303 32.500 -0.017 0.000 0.725 237 K HN 0.376 nan 8.250 nan 0.000 0.439 238 S N -0.010 115.694 115.700 0.006 0.000 2.548 238 S HA 0.144 4.615 4.470 0.002 0.000 0.215 238 S C 0.626 175.258 174.600 0.054 0.000 0.976 238 S CA 0.229 58.446 58.200 0.029 0.000 0.908 238 S CB 0.307 63.529 63.200 0.036 0.000 0.781 238 S HN 0.145 nan 8.310 nan 0.000 0.519 239 K N -1.313 119.112 120.400 0.042 0.000 3.606 239 K HA -0.200 4.121 4.320 0.002 0.000 0.289 239 K C -0.588 176.088 176.600 0.127 0.000 1.221 239 K CA 1.737 58.062 56.287 0.063 0.000 1.028 239 K CB -1.838 30.698 32.500 0.059 0.000 1.299 239 K HN 0.726 nan 8.250 nan 0.000 0.454 240 Y N -0.750 119.532 120.300 -0.030 0.000 2.401 240 Y HA 0.558 5.109 4.550 0.002 0.000 0.330 240 Y C -1.467 174.410 175.900 -0.038 0.000 1.071 240 Y CA -0.973 57.106 58.100 -0.035 0.000 1.049 240 Y CB 1.816 40.261 38.460 -0.024 0.000 1.239 240 Y HN -0.222 nan 8.280 nan 0.000 0.437 241 V N 6.006 125.546 119.914 -0.623 0.000 2.668 241 V HA 0.423 4.544 4.120 0.002 0.000 0.304 241 V C -1.061 174.725 176.094 -0.513 0.000 1.071 241 V CA -0.802 61.248 62.300 -0.416 0.000 0.894 241 V CB 2.070 33.749 31.823 -0.240 0.000 1.008 241 V HN 0.777 nan 8.190 nan 0.000 0.425 242 E N 3.459 123.492 120.200 -0.278 0.000 2.212 242 E HA 0.625 4.977 4.350 0.002 0.000 0.268 242 E C -1.755 174.877 176.600 0.052 0.000 0.902 242 E CA -0.619 55.700 56.400 -0.135 0.000 0.779 242 E CB 2.898 32.559 29.700 -0.065 0.000 1.172 242 E HN 0.504 nan 8.360 nan 0.000 0.409 243 F N 1.723 121.606 119.950 -0.111 0.000 2.617 243 F HA 0.410 4.938 4.527 0.002 0.000 0.325 243 F C -0.394 175.382 175.800 -0.041 0.000 1.179 243 F CA -0.574 57.386 58.000 -0.067 0.000 0.965 243 F CB 0.614 39.573 39.000 -0.069 0.000 1.232 243 F HN 0.386 nan 8.300 nan 0.000 0.461 244 K N 4.221 124.304 120.400 -0.528 0.000 2.237 244 K HA 0.313 4.634 4.320 0.002 0.000 0.270 244 K C 0.145 176.355 176.600 -0.650 0.000 1.015 244 K CA -0.387 55.643 56.287 -0.427 0.000 0.949 244 K CB 0.196 32.520 32.500 -0.295 0.000 0.976 244 K HN 0.820 nan 8.250 nan 0.000 0.472 245 E N 1.170 121.196 120.200 -0.290 0.000 2.653 245 E HA 0.015 4.366 4.350 0.002 0.000 0.264 245 E C 0.142 176.616 176.600 -0.210 0.000 0.949 245 E CA 1.305 57.605 56.400 -0.166 0.000 0.953 245 E CB 0.135 29.797 29.700 -0.062 0.000 0.925 245 E HN 0.718 nan 8.360 nan 0.000 0.475 246 E N 0.574 120.735 120.200 -0.064 0.000 2.409 246 E HA 0.364 4.715 4.350 0.002 0.000 0.280 246 E C -0.676 175.980 176.600 0.093 0.000 1.079 246 E CA -0.986 55.410 56.400 -0.005 0.000 0.840 246 E CB 0.357 30.020 29.700 -0.061 0.000 1.309 246 E HN 0.423 nan 8.360 nan 0.000 0.447 247 G N 1.029 109.867 108.800 0.063 0.000 2.380 247 G HA2 0.332 4.293 3.960 0.002 0.000 0.242 247 G HA3 0.332 4.293 3.960 0.002 0.000 0.242 247 G C 0.223 175.173 174.900 0.083 0.000 1.298 247 G CA -0.273 44.866 45.100 0.064 0.000 0.878 247 G HN 0.300 nan 8.290 nan 0.000 0.542 248 V N 0.000 119.956 119.914 0.071 0.000 2.409 248 V HA 0.000 4.121 4.120 0.002 0.000 0.244 248 V CA 0.000 62.337 62.300 0.061 0.000 1.235 248 V CB 0.000 31.851 31.823 0.046 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556