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 2g5d_1_A DATA FIRST_RESID 40 DATA SEQUENCE PDRPAGIPDP AGTTVAGGGA VYTVVPHLSM PHWAAQDFAK SLQSFRLGcA DATA SEQUENCE NLKNRQGWQD VcAQAFQTPI HSFQAKRFFE RYFTPWQVAG NGSLAGTVTG DATA SEQUENCE YYEPVLKGDG RRTERARFPI YGIPDDFISV PLPXXXXXXX XLVRIRQTGK DATA SEQUENCE NSGXXXXXXX THTADLSRFP ITARTTAIKG RFEGSRFLPY HTRNQINGGA DATA SEQUENCE LDGKAPILGY AEDPVELFFM HIQGSGRLKT PSGKYIRIGY ADKNEHPYVS DATA SEQUENCE IGRYMADKGY LKLGQTSMQG IKAYMRQNPQ RLAEVLGQNP SYIFFRELXX DATA SEQUENCE XXXDGPVGAL GTPLMGEYAG AIDRHYITLG APLFVATAHP VTRKALNRLI DATA SEQUENCE MAQDTGSAIK GAVRVDYFWG YGDEAGELAG KQKTTGYVWQ LLPNGMKPEY DATA SEQUENCE RP 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.336 177.300 0.060 0.000 1.155 40 P CA 0.000 63.126 63.100 0.044 0.000 0.800 40 P CB 0.000 31.722 31.700 0.036 0.000 0.726 41 D N 2.087 122.533 120.400 0.077 0.000 2.525 41 D HA 0.049 4.683 4.640 -0.010 0.000 0.235 41 D C 0.825 177.210 176.300 0.140 0.000 1.137 41 D CA 0.347 54.419 54.000 0.119 0.000 0.868 41 D CB 0.991 41.882 40.800 0.150 0.000 1.180 41 D HN 0.078 nan 8.370 nan 0.000 0.465 42 R N 2.779 123.385 120.500 0.178 0.000 2.641 42 R HA 0.247 4.581 4.340 -0.010 0.000 0.269 42 R C -2.006 174.458 176.300 0.272 0.000 1.074 42 R CA -1.187 55.028 56.100 0.192 0.000 1.133 42 R CB -0.356 30.043 30.300 0.165 0.000 1.029 42 R HN 0.347 nan 8.270 nan 0.000 0.488 43 P HA 0.109 nan 4.420 nan 0.000 0.275 43 P C -0.255 177.104 177.300 0.100 0.000 1.228 43 P CA -0.110 63.047 63.100 0.095 0.000 0.786 43 P CB 0.795 32.519 31.700 0.041 0.000 0.927 44 A N 2.381 125.114 122.820 -0.146 0.000 1.975 44 A HA 0.396 4.710 4.320 -0.010 0.000 0.215 44 A C 1.139 178.632 177.584 -0.152 0.000 1.170 44 A CA 1.176 53.012 52.037 -0.336 0.000 0.656 44 A CB -1.330 17.260 19.000 -0.682 0.000 0.821 44 A HN 0.897 nan 8.150 nan 0.000 0.449 45 G N -1.294 107.441 108.800 -0.108 0.000 2.787 45 G HA2 -0.121 3.833 3.960 -0.010 0.000 0.685 45 G HA3 -0.121 3.833 3.960 -0.010 0.000 0.685 45 G C -0.470 174.374 174.900 -0.093 0.000 1.437 45 G CA -0.212 44.840 45.100 -0.081 0.000 0.872 45 G HN 0.663 nan 8.290 nan 0.000 0.566 46 I N 2.759 123.290 120.570 -0.064 0.000 2.315 46 I HA 0.341 4.505 4.170 -0.010 0.000 0.291 46 I C -1.728 174.363 176.117 -0.043 0.000 1.006 46 I CA -1.999 59.268 61.300 -0.056 0.000 1.265 46 I CB 1.802 39.778 38.000 -0.040 0.000 1.387 46 I HN 0.285 nan 8.210 nan 0.000 0.475 47 P HA 0.117 nan 4.420 nan 0.000 0.275 47 P C -0.889 176.387 177.300 -0.041 0.000 1.227 47 P CA -0.409 62.665 63.100 -0.043 0.000 0.781 47 P CB 0.532 32.193 31.700 -0.066 0.000 0.906 48 D N 3.813 124.202 120.400 -0.018 0.000 2.455 48 D HA 0.065 4.699 4.640 -0.010 0.000 0.241 48 D C -1.776 174.441 176.300 -0.138 0.000 1.138 48 D CA -0.288 53.691 54.000 -0.035 0.000 0.877 48 D CB 0.007 40.842 40.800 0.058 0.000 1.187 48 D HN 0.307 nan 8.370 nan 0.000 0.451 49 P HA 0.145 nan 4.420 nan 0.000 0.276 49 P C -0.804 176.396 177.300 -0.167 0.000 1.252 49 P CA -0.574 62.454 63.100 -0.120 0.000 0.802 49 P CB 0.513 32.169 31.700 -0.073 0.000 1.035 50 A N 0.664 123.391 122.820 -0.155 0.000 2.565 50 A HA 0.376 4.690 4.320 -0.010 0.000 0.237 50 A C 1.473 178.982 177.584 -0.125 0.000 1.053 50 A CA 0.938 52.877 52.037 -0.163 0.000 0.755 50 A CB -1.639 17.284 19.000 -0.128 0.000 0.980 50 A HN 0.933 nan 8.150 nan 0.000 0.506 51 G N 1.894 110.616 108.800 -0.129 0.000 2.175 51 G HA2 -0.209 3.745 3.960 -0.010 0.000 0.244 51 G HA3 -0.209 3.745 3.960 -0.010 0.000 0.244 51 G C 0.471 175.341 174.900 -0.050 0.000 0.982 51 G CA 0.447 45.503 45.100 -0.073 0.000 0.641 51 G HN 1.224 nan 8.290 nan 0.000 0.527 52 T N 2.240 116.736 114.554 -0.098 0.000 2.916 52 T HA 0.498 4.842 4.350 -0.010 0.000 0.303 52 T C 0.698 175.482 174.700 0.141 0.000 1.025 52 T CA 1.069 63.165 62.100 -0.006 0.000 1.142 52 T CB 1.109 69.951 68.868 -0.043 0.000 0.947 52 T HN 0.909 nan 8.240 nan 0.000 0.544 53 T N -0.038 114.658 114.554 0.238 0.000 2.887 53 T HA 0.753 5.097 4.350 -0.010 0.000 0.288 53 T C -0.669 174.231 174.700 0.334 0.000 1.021 53 T CA -0.820 61.467 62.100 0.311 0.000 1.000 53 T CB 1.527 70.498 68.868 0.172 0.000 1.034 53 T HN 0.323 nan 8.240 nan 0.000 0.467 54 V N 0.816 120.943 119.914 0.356 0.000 2.841 54 V HA 0.887 5.001 4.120 -0.010 0.000 0.310 54 V C -0.386 175.888 176.094 0.300 0.000 1.090 54 V CA -0.831 61.616 62.300 0.244 0.000 0.930 54 V CB 1.807 33.670 31.823 0.067 0.000 1.014 54 V HN 1.414 nan 8.190 nan 0.000 0.425 55 A N 2.389 125.334 122.820 0.208 0.000 2.498 55 A HA 1.059 5.373 4.320 -0.010 0.000 0.298 55 A C -0.247 177.426 177.584 0.148 0.000 1.075 55 A CA -0.156 51.972 52.037 0.152 0.000 0.714 55 A CB 2.236 21.279 19.000 0.071 0.000 1.299 55 A HN 1.816 nan 8.150 nan 0.000 0.407 56 G N -1.012 107.837 108.800 0.081 0.000 2.443 56 G HA2 0.581 4.535 3.960 -0.010 0.000 0.303 56 G HA3 0.581 4.535 3.960 -0.010 0.000 0.303 56 G C 0.500 175.135 174.900 -0.442 0.000 1.613 56 G CA 0.780 45.871 45.100 -0.015 0.000 0.879 56 G HN 2.412 nan 8.290 nan 0.000 0.632 57 G N -0.531 107.747 108.800 -0.872 0.000 2.160 57 G HA2 0.294 4.248 3.960 -0.010 0.000 0.251 57 G HA3 0.294 4.248 3.960 -0.010 0.000 0.251 57 G C 1.951 176.655 174.900 -0.325 0.000 1.008 57 G CA 1.359 45.802 45.100 -1.095 0.000 0.724 57 G HN 2.887 nan 8.290 nan 0.000 0.514 58 G N -1.781 106.883 108.800 -0.227 0.000 2.205 58 G HA2 0.150 4.104 3.960 -0.010 0.000 0.261 58 G HA3 0.150 4.104 3.960 -0.010 0.000 0.261 58 G C 0.851 175.635 174.900 -0.193 0.000 0.980 58 G CA 1.336 46.339 45.100 -0.161 0.000 0.632 58 G HN 2.344 nan 8.290 nan 0.000 0.533 59 A N -0.407 122.287 122.820 -0.211 0.000 2.304 59 A HA 0.791 5.106 4.320 -0.010 0.000 0.301 59 A C -0.066 177.347 177.584 -0.285 0.000 1.132 59 A CA 0.118 51.964 52.037 -0.319 0.000 0.819 59 A CB 1.669 20.436 19.000 -0.389 0.000 1.094 59 A HN 1.178 nan 8.150 nan 0.000 0.492 60 V N 2.464 122.162 119.914 -0.360 0.000 2.577 60 V HA 0.365 4.479 4.120 -0.010 0.000 0.303 60 V C -1.487 174.468 176.094 -0.232 0.000 1.042 60 V CA -0.349 61.835 62.300 -0.193 0.000 0.872 60 V CB 1.146 32.925 31.823 -0.072 0.000 0.998 60 V HN 0.770 nan 8.190 nan 0.000 0.423 61 Y N 1.833 122.217 120.300 0.140 0.000 2.341 61 Y HA 0.684 5.229 4.550 -0.009 0.000 0.337 61 Y C 0.628 176.779 175.900 0.419 0.000 1.014 61 Y CA -0.654 57.606 58.100 0.267 0.000 1.111 61 Y CB 2.082 40.684 38.460 0.237 0.000 1.194 61 Y HN 0.523 nan 8.280 nan 0.000 0.462 62 T N 3.002 117.832 114.554 0.459 0.000 2.841 62 T HA 0.343 4.687 4.350 -0.010 0.000 0.285 62 T C -0.528 174.176 174.700 0.006 0.000 0.991 62 T CA -0.728 61.503 62.100 0.218 0.000 0.966 62 T CB 1.214 70.133 68.868 0.085 0.000 0.962 62 T HN 0.302 nan 8.240 nan 0.000 0.438 63 V N 4.747 124.435 119.914 -0.377 0.000 2.529 63 V HA 0.335 4.449 4.120 -0.010 0.000 0.292 63 V C 0.557 176.466 176.094 -0.309 0.000 1.028 63 V CA 0.021 61.933 62.300 -0.647 0.000 1.074 63 V CB 0.309 31.623 31.823 -0.848 0.000 0.958 63 V HN 0.762 nan 8.190 nan 0.000 0.481 64 V N 3.914 123.674 119.914 -0.257 0.000 3.102 64 V HA 0.752 4.866 4.120 -0.010 0.000 0.312 64 V C -2.796 173.133 176.094 -0.274 0.000 1.135 64 V CA -2.881 59.313 62.300 -0.175 0.000 1.022 64 V CB 1.857 33.661 31.823 -0.032 0.000 1.056 64 V HN 0.621 nan 8.190 nan 0.000 0.436 65 P HA 0.241 nan 4.420 nan 0.000 0.269 65 P C 0.633 177.663 177.300 -0.451 0.000 1.215 65 P CA 0.045 62.980 63.100 -0.275 0.000 0.780 65 P CB 0.193 31.784 31.700 -0.181 0.000 0.898 66 H N 0.966 119.707 119.070 -0.550 0.000 2.387 66 H HA -0.094 4.456 4.556 -0.010 0.000 0.299 66 H C 1.498 176.190 175.328 -1.061 0.000 1.099 66 H CA 1.371 56.811 56.048 -1.014 0.000 1.315 66 H CB -0.178 28.843 29.762 -1.235 0.000 1.380 66 H HN 0.329 nan 8.280 nan 0.000 0.513 67 L N 0.537 121.459 121.223 -0.502 0.000 2.599 67 L HA -0.027 4.307 4.340 -0.010 0.000 0.230 67 L C 2.044 178.761 176.870 -0.254 0.000 1.141 67 L CA 0.028 54.689 54.840 -0.298 0.000 0.877 67 L CB 0.095 42.080 42.059 -0.124 0.000 1.009 67 L HN 0.087 nan 8.230 nan 0.000 0.447 68 S N -0.405 115.102 115.700 -0.323 0.000 2.481 68 S HA 0.073 4.537 4.470 -0.010 0.000 0.231 68 S C 0.950 175.282 174.600 -0.448 0.000 0.996 68 S CA 0.566 58.607 58.200 -0.265 0.000 0.942 68 S CB -0.126 62.978 63.200 -0.159 0.000 0.768 68 S HN 0.296 nan 8.310 nan 0.000 0.520 69 M N 3.236 122.358 119.600 -0.796 0.000 2.188 69 M HA 0.218 4.692 4.480 -0.010 0.000 0.354 69 M C -2.467 173.471 176.300 -0.603 0.000 1.342 69 M CA -1.950 52.610 55.300 -1.233 0.000 1.117 69 M CB 0.435 31.899 32.600 -1.893 0.000 1.670 69 M HN -0.136 nan 8.290 nan 0.000 0.466 70 P HA 0.026 nan 4.420 nan 0.000 0.271 70 P C -0.631 176.734 177.300 0.108 0.000 1.220 70 P CA 0.470 63.506 63.100 -0.106 0.000 0.768 70 P CB 0.143 31.776 31.700 -0.112 0.000 0.848 71 H N -0.855 118.295 119.070 0.134 0.000 3.047 71 H HA -0.202 4.348 4.556 -0.010 0.000 0.263 71 H C 1.116 176.568 175.328 0.207 0.000 1.168 71 H CA 0.390 56.536 56.048 0.163 0.000 1.152 71 H CB -1.394 28.459 29.762 0.150 0.000 1.278 71 H HN 0.615 nan 8.280 nan 0.000 0.339 72 W N 1.529 122.895 121.300 0.110 0.000 2.302 72 W HA -0.307 4.346 4.660 -0.011 0.000 0.320 72 W C 2.234 178.919 176.519 0.276 0.000 1.241 72 W CA 2.413 59.824 57.345 0.109 0.000 1.264 72 W CB -0.583 28.842 29.460 -0.058 0.000 1.154 72 W HN 0.374 nan 8.180 nan 0.000 0.483 73 A N 0.828 123.831 122.820 0.306 0.000 1.917 73 A HA -0.116 4.198 4.320 -0.010 0.000 0.219 73 A C 2.038 179.700 177.584 0.129 0.000 1.182 73 A CA 2.794 54.967 52.037 0.227 0.000 0.633 73 A CB -1.337 17.791 19.000 0.214 0.000 0.819 73 A HN 0.410 nan 8.150 nan 0.000 0.448 74 A N -1.174 121.678 122.820 0.053 0.000 2.307 74 A HA 0.238 4.552 4.320 -0.010 0.000 0.218 74 A C 0.721 178.230 177.584 -0.125 0.000 1.228 74 A CA -0.202 51.823 52.037 -0.020 0.000 0.857 74 A CB -0.124 18.837 19.000 -0.064 0.000 0.897 74 A HN 0.471 nan 8.150 nan 0.000 0.495 75 Q N 0.935 120.535 119.800 -0.335 0.000 2.386 75 Q HA 0.006 4.340 4.340 -0.010 0.000 0.282 75 Q C -0.545 175.143 176.000 -0.519 0.000 1.050 75 Q CA 0.204 55.608 55.803 -0.664 0.000 0.918 75 Q CB 0.444 28.194 28.738 -1.647 0.000 1.266 75 Q HN 0.334 nan 8.270 nan 0.000 0.423 76 D N 2.159 122.367 120.400 -0.321 0.000 2.551 76 D HA 0.037 4.671 4.640 -0.010 0.000 0.223 76 D C 0.256 176.420 176.300 -0.228 0.000 1.144 76 D CA -0.083 53.807 54.000 -0.185 0.000 1.025 76 D CB -0.551 40.201 40.800 -0.081 0.000 1.085 76 D HN 0.370 nan 8.370 nan 0.000 0.506 77 F N 1.201 121.117 119.950 -0.057 0.000 2.451 77 F HA -0.086 4.434 4.527 -0.011 0.000 0.299 77 F C 2.441 178.275 175.800 0.056 0.000 1.101 77 F CA 0.565 58.576 58.000 0.018 0.000 1.436 77 F CB -0.003 39.040 39.000 0.072 0.000 1.074 77 F HN 0.397 nan 8.300 nan 0.000 0.553 78 A N 0.361 123.246 122.820 0.108 0.000 1.902 78 A HA -0.203 4.111 4.320 -0.010 0.000 0.217 78 A C 2.230 179.767 177.584 -0.079 0.000 1.181 78 A CA 1.576 53.623 52.037 0.017 0.000 0.623 78 A CB -0.494 18.466 19.000 -0.067 0.000 0.818 78 A HN 0.293 nan 8.150 nan 0.000 0.443 79 K N -0.085 120.162 120.400 -0.254 0.000 2.057 79 K HA -0.065 4.249 4.320 -0.010 0.000 0.206 79 K C 2.339 178.632 176.600 -0.512 0.000 1.050 79 K CA 1.457 57.406 56.287 -0.564 0.000 0.935 79 K CB -0.162 31.677 32.500 -1.102 0.000 0.715 79 K HN 0.455 nan 8.250 nan 0.000 0.439 80 S N 1.472 117.009 115.700 -0.271 0.000 2.382 80 S HA -0.136 4.328 4.470 -0.010 0.000 0.228 80 S C 1.803 176.591 174.600 0.314 0.000 1.027 80 S CA 0.903 59.129 58.200 0.043 0.000 0.991 80 S CB -0.202 62.986 63.200 -0.020 0.000 0.823 80 S HN 0.171 nan 8.310 nan 0.000 0.469 81 L N 1.935 123.394 121.223 0.393 0.000 2.017 81 L HA -0.101 4.233 4.340 -0.010 0.000 0.208 81 L C 2.283 179.233 176.870 0.134 0.000 1.073 81 L CA 1.737 56.784 54.840 0.344 0.000 0.745 81 L CB -0.850 41.284 42.059 0.126 0.000 0.894 81 L HN 0.249 nan 8.230 nan 0.000 0.432 82 Q N -1.167 118.641 119.800 0.014 0.000 2.077 82 Q HA -0.270 4.064 4.340 -0.010 0.000 0.206 82 Q C 2.439 178.451 176.000 0.021 0.000 0.989 82 Q CA 2.228 58.008 55.803 -0.039 0.000 0.853 82 Q CB -0.433 28.259 28.738 -0.076 0.000 0.907 82 Q HN 0.609 nan 8.270 nan 0.000 0.418 83 S N -0.270 115.472 115.700 0.070 0.000 2.356 83 S HA -0.163 4.301 4.470 -0.010 0.000 0.223 83 S C 1.614 176.327 174.600 0.189 0.000 1.032 83 S CA 0.946 59.219 58.200 0.122 0.000 1.005 83 S CB -0.314 62.983 63.200 0.162 0.000 0.867 83 S HN 0.415 nan 8.310 nan 0.000 0.449 84 F N 2.575 122.615 119.950 0.150 0.000 2.126 84 F HA -0.011 4.512 4.527 -0.007 0.000 0.299 84 F C 2.361 178.251 175.800 0.148 0.000 1.096 84 F CA 1.602 59.729 58.000 0.212 0.000 1.255 84 F CB -0.417 38.834 39.000 0.418 0.000 0.997 84 F HN 0.127 nan 8.300 nan 0.000 0.479 85 R N 0.029 120.531 120.500 0.003 0.000 2.091 85 R HA -0.182 4.152 4.340 -0.010 0.000 0.238 85 R C 2.284 178.591 176.300 0.012 0.000 1.136 85 R CA 1.845 57.847 56.100 -0.163 0.000 0.959 85 R CB -0.740 29.248 30.300 -0.520 0.000 0.856 85 R HN 0.368 nan 8.270 nan 0.000 0.437 86 L N -0.718 120.506 121.223 0.002 0.000 2.046 86 L HA -0.118 4.216 4.340 -0.010 0.000 0.208 86 L C 2.590 179.445 176.870 -0.024 0.000 1.077 86 L CA 1.530 56.383 54.840 0.021 0.000 0.747 86 L CB -0.770 41.299 42.059 0.018 0.000 0.896 86 L HN 0.348 nan 8.230 nan 0.000 0.432 87 G N -1.186 107.565 108.800 -0.082 0.000 2.432 87 G HA2 -0.230 3.724 3.960 -0.010 0.000 0.219 87 G HA3 -0.230 3.724 3.960 -0.010 0.000 0.219 87 G C 1.561 176.344 174.900 -0.195 0.000 1.135 87 G CA 0.826 45.841 45.100 -0.142 0.000 0.767 87 G HN 0.421 nan 8.290 nan 0.000 0.550 88 c N 0.960 119.421 118.600 -0.231 0.000 2.419 88 c HA 0.173 4.737 4.570 -0.010 0.000 0.283 88 c C 3.424 177.474 174.090 -0.067 0.000 1.373 88 c CA 0.392 56.625 56.329 -0.160 0.000 1.781 88 c CB -0.988 41.487 42.510 -0.058 0.000 1.886 88 c HN 0.594 nan 8.230 nan 0.000 0.520 89 A N 1.222 124.020 122.820 -0.036 0.000 1.997 89 A HA -0.231 4.083 4.320 -0.010 0.000 0.221 89 A C 1.863 179.408 177.584 -0.066 0.000 1.172 89 A CA 2.375 54.380 52.037 -0.054 0.000 0.645 89 A CB -0.356 18.626 19.000 -0.029 0.000 0.813 89 A HN 0.670 nan 8.150 nan 0.000 0.454 90 N N -1.373 117.281 118.700 -0.076 0.000 2.510 90 N HA 0.141 4.875 4.740 -0.010 0.000 0.186 90 N C 1.502 176.956 175.510 -0.093 0.000 1.051 90 N CA 0.307 53.311 53.050 -0.077 0.000 0.877 90 N CB -0.294 38.146 38.487 -0.078 0.000 1.183 90 N HN 0.354 nan 8.380 nan 0.000 0.443 91 L N 2.098 123.234 121.223 -0.145 0.000 2.191 91 L HA -0.121 4.213 4.340 -0.010 0.000 0.212 91 L C 2.071 178.902 176.870 -0.065 0.000 1.103 91 L CA 1.273 55.988 54.840 -0.208 0.000 0.769 91 L CB -0.180 41.653 42.059 -0.376 0.000 0.908 91 L HN 0.288 nan 8.230 nan 0.000 0.438 92 K N -1.034 119.355 120.400 -0.018 0.000 2.281 92 K HA -0.182 4.132 4.320 -0.010 0.000 0.203 92 K C 1.184 177.829 176.600 0.075 0.000 1.046 92 K CA 1.563 57.890 56.287 0.066 0.000 0.938 92 K CB -0.251 32.259 32.500 0.016 0.000 0.737 92 K HN 0.326 nan 8.250 nan 0.000 0.458 93 N N 0.718 119.438 118.700 0.034 0.000 2.412 93 N HA 0.012 4.746 4.740 -0.010 0.000 0.184 93 N C -0.143 175.404 175.510 0.063 0.000 1.101 93 N CA 0.223 53.293 53.050 0.034 0.000 0.881 93 N CB 0.238 38.726 38.487 0.002 0.000 0.969 93 N HN 0.189 nan 8.380 nan 0.000 0.459 94 R N 1.386 121.945 120.500 0.097 0.000 2.308 94 R HA 0.120 4.454 4.340 -0.010 0.000 0.305 94 R C 0.066 176.514 176.300 0.247 0.000 1.053 94 R CA -0.543 55.647 56.100 0.149 0.000 0.957 94 R CB 0.801 31.177 30.300 0.127 0.000 1.022 94 R HN -0.015 nan 8.270 nan 0.000 0.461 95 Q N 1.119 121.025 119.800 0.176 0.000 2.308 95 Q HA -0.023 4.311 4.340 -0.010 0.000 0.313 95 Q C 0.866 176.962 176.000 0.159 0.000 1.075 95 Q CA 1.828 57.715 55.803 0.140 0.000 0.995 95 Q CB 0.201 28.988 28.738 0.083 0.000 1.107 95 Q HN 0.891 nan 8.270 nan 0.000 0.380 96 G N 2.869 111.722 108.800 0.088 0.000 2.176 96 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.232 96 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.232 96 G C 0.188 175.012 174.900 -0.127 0.000 0.986 96 G CA 0.194 45.265 45.100 -0.049 0.000 0.643 96 G HN 0.658 nan 8.290 nan 0.000 0.522 97 W N 0.587 121.938 121.300 0.085 0.000 3.008 97 W HA 0.427 5.081 4.660 -0.010 0.000 0.355 97 W C 2.184 178.782 176.519 0.132 0.000 1.095 97 W CA 0.523 57.951 57.345 0.138 0.000 1.738 97 W CB 0.362 29.922 29.460 0.167 0.000 1.091 97 W HN 0.270 nan 8.180 nan 0.000 0.574 98 Q N 0.567 120.520 119.800 0.255 0.000 2.020 98 Q HA -0.198 4.136 4.340 -0.010 0.000 0.202 98 Q C 1.513 177.613 176.000 0.166 0.000 0.982 98 Q CA 2.022 57.932 55.803 0.178 0.000 0.838 98 Q CB -0.436 28.369 28.738 0.111 0.000 0.899 98 Q HN 0.068 nan 8.270 nan 0.000 0.423 99 D N -0.375 120.106 120.400 0.135 0.000 2.097 99 D HA -0.140 4.494 4.640 -0.010 0.000 0.195 99 D C 2.013 178.399 176.300 0.143 0.000 0.989 99 D CA 1.621 55.692 54.000 0.119 0.000 0.827 99 D CB -0.333 40.525 40.800 0.097 0.000 0.966 99 D HN 0.269 nan 8.370 nan 0.000 0.456 100 V N -0.682 119.342 119.914 0.184 0.000 2.343 100 V HA -0.255 3.859 4.120 -0.010 0.000 0.247 100 V C 2.529 178.991 176.094 0.614 0.000 1.051 100 V CA 1.428 63.919 62.300 0.320 0.000 1.036 100 V CB -1.275 30.683 31.823 0.225 0.000 0.654 100 V HN 0.177 nan 8.190 nan 0.000 0.451 101 c N 0.926 119.851 118.600 0.541 0.000 2.429 101 c HA 0.109 4.673 4.570 -0.010 0.000 0.277 101 c C 3.354 177.647 174.090 0.339 0.000 1.262 101 c CA 1.070 57.653 56.329 0.424 0.000 1.733 101 c CB -1.465 41.196 42.510 0.252 0.000 2.010 101 c HN 0.732 nan 8.230 nan 0.000 0.483 102 A N -0.149 122.802 122.820 0.219 0.000 1.877 102 A HA -0.262 4.052 4.320 -0.010 0.000 0.216 102 A C 2.057 179.727 177.584 0.142 0.000 1.186 102 A CA 2.211 54.336 52.037 0.147 0.000 0.620 102 A CB -0.717 18.336 19.000 0.087 0.000 0.822 102 A HN 0.580 nan 8.150 nan 0.000 0.443 103 Q N -0.286 119.570 119.800 0.093 0.000 2.119 103 Q HA 0.026 4.360 4.340 -0.010 0.000 0.201 103 Q C 2.012 177.871 176.000 -0.234 0.000 0.972 103 Q CA 1.828 57.602 55.803 -0.048 0.000 0.847 103 Q CB -0.648 27.971 28.738 -0.198 0.000 0.903 103 Q HN 0.568 nan 8.270 nan 0.000 0.433 104 A N -0.721 121.976 122.820 -0.206 0.000 1.986 104 A HA -0.169 4.145 4.320 -0.010 0.000 0.220 104 A C 1.682 179.026 177.584 -0.400 0.000 1.171 104 A CA 1.488 53.199 52.037 -0.544 0.000 0.640 104 A CB -0.812 18.226 19.000 0.064 0.000 0.811 104 A HN 0.475 nan 8.150 nan 0.000 0.451 105 F N -0.666 119.190 119.950 -0.156 0.000 2.615 105 F HA 0.052 4.574 4.527 -0.008 0.000 0.297 105 F C 2.274 178.014 175.800 -0.101 0.000 1.124 105 F CA 1.019 58.956 58.000 -0.104 0.000 1.451 105 F CB 0.090 39.057 39.000 -0.056 0.000 1.103 105 F HN 0.268 nan 8.300 nan 0.000 0.569 106 Q N -0.699 119.105 119.800 0.006 0.000 2.280 106 Q HA 0.115 4.449 4.340 -0.010 0.000 0.201 106 Q C -0.123 175.822 176.000 -0.090 0.000 0.890 106 Q CA 0.172 55.963 55.803 -0.020 0.000 0.947 106 Q CB 0.384 29.126 28.738 0.007 0.000 1.081 106 Q HN 0.064 nan 8.270 nan 0.000 0.502 107 T N 2.711 117.140 114.554 -0.207 0.000 2.749 107 T HA 0.321 4.665 4.350 -0.010 0.000 0.287 107 T C -2.447 172.154 174.700 -0.165 0.000 0.970 107 T CA -1.585 60.373 62.100 -0.236 0.000 0.980 107 T CB 1.295 69.855 68.868 -0.515 0.000 0.924 107 T HN -0.071 nan 8.240 nan 0.000 0.456 108 P HA 0.121 nan 4.420 nan 0.000 0.267 108 P C -0.073 177.224 177.300 -0.006 0.000 1.200 108 P CA -0.476 62.613 63.100 -0.019 0.000 0.772 108 P CB 0.351 32.070 31.700 0.033 0.000 0.855 109 I N 3.953 124.522 120.570 -0.001 0.000 2.352 109 I HA 0.080 4.244 4.170 -0.010 0.000 0.303 109 I C 0.578 176.749 176.117 0.089 0.000 1.194 109 I CA 0.931 62.234 61.300 0.006 0.000 1.518 109 I CB -1.713 36.268 38.000 -0.032 0.000 1.489 109 I HN 0.435 nan 8.210 nan 0.000 0.702 110 H N 2.742 121.829 119.070 0.028 0.000 3.086 110 H HA 0.201 4.751 4.556 -0.010 0.000 0.353 110 H C 0.434 175.837 175.328 0.126 0.000 1.134 110 H CA -0.212 55.881 56.048 0.075 0.000 1.248 110 H CB 2.093 31.909 29.762 0.091 0.000 1.878 110 H HN 0.265 nan 8.280 nan 0.000 0.527 111 S N 3.426 119.166 115.700 0.068 0.000 2.419 111 S HA -0.142 4.322 4.470 -0.010 0.000 0.235 111 S C 1.674 176.501 174.600 0.379 0.000 1.019 111 S CA 1.245 59.600 58.200 0.257 0.000 0.982 111 S CB -0.186 63.107 63.200 0.155 0.000 0.789 111 S HN 0.527 nan 8.310 nan 0.000 0.490 112 F N 2.304 122.517 119.950 0.438 0.000 2.060 112 F HA -0.135 4.386 4.527 -0.010 0.000 0.295 112 F C 2.344 178.210 175.800 0.109 0.000 1.120 112 F CA 1.571 59.707 58.000 0.226 0.000 1.205 112 F CB -0.582 38.505 39.000 0.146 0.000 0.986 112 F HN 0.059 nan 8.300 nan 0.000 0.470 113 Q N 0.404 120.294 119.800 0.149 0.000 2.079 113 Q HA -0.053 4.281 4.340 -0.010 0.000 0.200 113 Q C 2.360 178.344 176.000 -0.026 0.000 0.974 113 Q CA 1.812 57.617 55.803 0.002 0.000 0.840 113 Q CB -0.740 28.053 28.738 0.092 0.000 0.898 113 Q HN 0.516 nan 8.270 nan 0.000 0.430 114 A N 0.799 123.645 122.820 0.043 0.000 1.930 114 A HA -0.224 4.090 4.320 -0.010 0.000 0.217 114 A C 1.984 179.564 177.584 -0.008 0.000 1.175 114 A CA 1.624 53.694 52.037 0.055 0.000 0.627 114 A CB -0.460 18.664 19.000 0.207 0.000 0.815 114 A HN 0.277 nan 8.150 nan 0.000 0.443 115 K N -0.377 119.856 120.400 -0.278 0.000 2.032 115 K HA -0.203 4.111 4.320 -0.010 0.000 0.209 115 K C 2.231 178.608 176.600 -0.372 0.000 1.048 115 K CA 1.753 57.510 56.287 -0.884 0.000 0.927 115 K CB -0.173 31.788 32.500 -0.898 0.000 0.712 115 K HN 0.383 nan 8.250 nan 0.000 0.441 116 R N -0.457 119.880 120.500 -0.272 0.000 2.096 116 R HA -0.125 4.209 4.340 -0.010 0.000 0.235 116 R C 2.164 178.465 176.300 0.002 0.000 1.127 116 R CA 1.597 57.596 56.100 -0.169 0.000 0.968 116 R CB -0.472 29.688 30.300 -0.234 0.000 0.861 116 R HN 0.261 nan 8.270 nan 0.000 0.440 117 F N 0.417 120.299 119.950 -0.114 0.000 2.095 117 F HA -0.205 4.315 4.527 -0.011 0.000 0.298 117 F C 1.505 177.343 175.800 0.064 0.000 1.104 117 F CA 1.515 59.485 58.000 -0.049 0.000 1.232 117 F CB -0.341 38.465 39.000 -0.324 0.000 0.987 117 F HN -0.087 nan 8.300 nan 0.000 0.475 118 F N 0.596 120.517 119.950 -0.049 0.000 2.259 118 F HA -0.073 4.448 4.527 -0.011 0.000 0.298 118 F C 2.374 178.232 175.800 0.097 0.000 1.088 118 F CA 1.256 59.220 58.000 -0.061 0.000 1.358 118 F CB -0.505 38.516 39.000 0.036 0.000 1.040 118 F HN 0.006 nan 8.300 nan 0.000 0.505 119 E N 0.001 120.231 120.200 0.050 0.000 2.107 119 E HA -0.135 4.209 4.350 -0.010 0.000 0.191 119 E C 2.164 178.610 176.600 -0.255 0.000 0.982 119 E CA 0.765 56.907 56.400 -0.430 0.000 0.809 119 E CB -0.068 29.405 29.700 -0.379 0.000 0.756 119 E HN 0.371 nan 8.360 nan 0.000 0.459 120 R N -0.849 119.588 120.500 -0.105 0.000 2.173 120 R HA 0.005 4.339 4.340 -0.010 0.000 0.208 120 R C 1.143 177.259 176.300 -0.306 0.000 1.035 120 R CA 0.804 56.788 56.100 -0.193 0.000 1.004 120 R CB 0.248 30.434 30.300 -0.188 0.000 0.917 120 R HN 0.203 nan 8.270 nan 0.000 0.462 121 Y N -1.947 118.280 120.300 -0.123 0.000 2.444 121 Y HA 0.263 4.807 4.550 -0.009 0.000 0.252 121 Y C -0.128 175.515 175.900 -0.429 0.000 1.091 121 Y CA -0.286 57.636 58.100 -0.297 0.000 1.276 121 Y CB 0.784 38.950 38.460 -0.491 0.000 1.170 121 Y HN -0.193 nan 8.280 nan 0.000 0.517 122 F N -0.912 119.065 119.950 0.046 0.000 2.561 122 F HA 0.573 5.093 4.527 -0.011 0.000 0.321 122 F C 0.067 175.954 175.800 0.144 0.000 1.065 122 F CA -1.281 56.782 58.000 0.105 0.000 0.934 122 F CB 1.627 40.728 39.000 0.168 0.000 1.215 122 F HN -0.468 nan 8.300 nan 0.000 0.471 123 T N 3.162 117.866 114.554 0.250 0.000 2.807 123 T HA 0.471 4.815 4.350 -0.010 0.000 0.279 123 T C -2.855 171.827 174.700 -0.031 0.000 0.993 123 T CA -1.628 60.468 62.100 -0.005 0.000 0.970 123 T CB 1.840 70.664 68.868 -0.074 0.000 0.950 123 T HN 0.115 nan 8.240 nan 0.000 0.441 124 P HA 0.362 nan 4.420 nan 0.000 0.286 124 P C -1.331 175.907 177.300 -0.104 0.000 1.269 124 P CA -0.593 62.434 63.100 -0.122 0.000 0.787 124 P CB 0.453 31.936 31.700 -0.361 0.000 0.920 125 W N 2.440 123.843 121.300 0.172 0.000 2.336 125 W HA 0.405 5.060 4.660 -0.008 0.000 0.315 125 W C 0.484 177.144 176.519 0.235 0.000 1.016 125 W CA -0.399 57.065 57.345 0.197 0.000 1.318 125 W CB 0.979 30.562 29.460 0.205 0.000 1.247 125 W HN 0.353 nan 8.180 nan 0.000 0.414 126 Q N 2.047 122.034 119.800 0.311 0.000 2.337 126 Q HA 0.296 4.630 4.340 -0.010 0.000 0.270 126 Q C -0.666 175.340 176.000 0.010 0.000 1.002 126 Q CA 0.191 55.972 55.803 -0.036 0.000 0.888 126 Q CB 0.888 29.546 28.738 -0.133 0.000 1.222 126 Q HN 0.355 nan 8.270 nan 0.000 0.400 127 V N 3.352 123.185 119.914 -0.134 0.000 2.370 127 V HA 0.636 4.750 4.120 -0.010 0.000 0.283 127 V C -0.331 175.631 176.094 -0.219 0.000 1.023 127 V CA -0.612 61.607 62.300 -0.134 0.000 0.857 127 V CB 1.055 32.851 31.823 -0.046 0.000 0.985 127 V HN 0.845 nan 8.190 nan 0.000 0.443 128 A N 3.673 126.340 122.820 -0.255 0.000 2.318 128 A HA 0.837 5.151 4.320 -0.010 0.000 0.324 128 A C 0.283 177.689 177.584 -0.297 0.000 1.170 128 A CA -0.269 51.634 52.037 -0.225 0.000 0.810 128 A CB 1.330 20.234 19.000 -0.160 0.000 1.198 128 A HN 1.024 nan 8.150 nan 0.000 0.484 129 G N 1.725 110.363 108.800 -0.271 0.000 2.384 129 G HA2 0.458 4.412 3.960 -0.010 0.000 0.316 129 G HA3 0.458 4.412 3.960 -0.010 0.000 0.316 129 G C -0.161 174.607 174.900 -0.219 0.000 1.160 129 G CA -0.540 44.368 45.100 -0.319 0.000 0.936 129 G HN 0.835 nan 8.290 nan 0.000 0.455 130 N N 0.971 119.550 118.700 -0.202 0.000 2.725 130 N HA -0.234 4.500 4.740 -0.010 0.000 0.251 130 N C 1.523 176.970 175.510 -0.104 0.000 1.031 130 N CA 1.876 54.845 53.050 -0.136 0.000 0.720 130 N CB -1.073 37.343 38.487 -0.118 0.000 0.930 130 N HN 1.855 nan 8.380 nan 0.000 0.543 131 G N -1.683 107.053 108.800 -0.106 0.000 2.179 131 G HA2 -0.289 3.665 3.960 -0.010 0.000 0.260 131 G HA3 -0.289 3.665 3.960 -0.010 0.000 0.260 131 G C -0.053 174.805 174.900 -0.070 0.000 0.977 131 G CA 0.658 45.711 45.100 -0.078 0.000 0.641 131 G HN 0.959 nan 8.290 nan 0.000 0.533 132 S N -0.562 115.087 115.700 -0.085 0.000 2.519 132 S HA 0.667 5.131 4.470 -0.010 0.000 0.309 132 S C 1.384 175.942 174.600 -0.071 0.000 1.100 132 S CA -0.565 57.598 58.200 -0.062 0.000 1.059 132 S CB 1.132 64.296 63.200 -0.060 0.000 1.008 132 S HN 0.338 nan 8.310 nan 0.000 0.478 133 L N 3.155 124.368 121.223 -0.016 0.000 2.275 133 L HA 0.149 4.483 4.340 -0.010 0.000 0.215 133 L C 1.395 178.297 176.870 0.053 0.000 1.119 133 L CA 0.569 55.424 54.840 0.025 0.000 0.790 133 L CB -0.388 41.712 42.059 0.069 0.000 0.919 133 L HN 0.710 nan 8.230 nan 0.000 0.443 134 A N -0.167 122.646 122.820 -0.012 0.000 2.328 134 A HA 0.584 4.898 4.320 -0.010 0.000 0.284 134 A C 0.320 177.761 177.584 -0.237 0.000 1.160 134 A CA 0.306 52.179 52.037 -0.273 0.000 0.818 134 A CB 0.486 19.387 19.000 -0.165 0.000 1.087 134 A HN 0.241 nan 8.150 nan 0.000 0.504 135 G N -0.010 108.611 108.800 -0.299 0.000 2.975 135 G HA2 0.616 4.570 3.960 -0.010 0.000 0.291 135 G HA3 0.616 4.570 3.960 -0.010 0.000 0.291 135 G C -0.902 173.902 174.900 -0.159 0.000 1.334 135 G CA -0.346 44.642 45.100 -0.185 0.000 0.843 135 G HN 0.681 nan 8.290 nan 0.000 0.548 136 T N 0.360 114.858 114.554 -0.094 0.000 2.779 136 T HA 0.554 4.898 4.350 -0.010 0.000 0.280 136 T C -0.606 174.080 174.700 -0.024 0.000 0.987 136 T CA -0.203 61.862 62.100 -0.057 0.000 0.966 136 T CB 1.581 70.430 68.868 -0.031 0.000 0.933 136 T HN 0.381 nan 8.240 nan 0.000 0.442 137 V N 4.508 124.412 119.914 -0.015 0.000 2.384 137 V HA 0.612 4.726 4.120 -0.010 0.000 0.287 137 V C 0.616 176.744 176.094 0.058 0.000 1.020 137 V CA -0.760 61.556 62.300 0.026 0.000 0.850 137 V CB 1.355 33.178 31.823 0.001 0.000 0.987 137 V HN 1.115 nan 8.190 nan 0.000 0.436 138 T N 1.569 116.188 114.554 0.110 0.000 2.905 138 T HA 0.894 5.238 4.350 -0.010 0.000 0.283 138 T C 0.030 174.892 174.700 0.270 0.000 1.031 138 T CA -0.585 61.608 62.100 0.154 0.000 1.002 138 T CB 2.131 71.077 68.868 0.130 0.000 1.200 138 T HN 0.917 nan 8.240 nan 0.000 0.560 139 G N -0.089 108.913 108.800 0.337 0.000 2.591 139 G HA2 0.671 4.625 3.960 -0.010 0.000 0.306 139 G HA3 0.671 4.625 3.960 -0.010 0.000 0.306 139 G C -1.595 173.649 174.900 0.573 0.000 1.334 139 G CA -1.147 44.266 45.100 0.520 0.000 0.981 139 G HN 0.987 nan 8.290 nan 0.000 0.491 140 Y N 0.206 120.750 120.300 0.406 0.000 2.669 140 Y HA 0.869 5.413 4.550 -0.011 0.000 0.335 140 Y C -0.856 175.363 175.900 0.533 0.000 1.116 140 Y CA -1.862 56.496 58.100 0.429 0.000 1.081 140 Y CB 1.944 40.591 38.460 0.313 0.000 1.297 140 Y HN 0.920 nan 8.280 nan 0.000 0.484 141 Y N -1.404 119.069 120.300 0.288 0.000 2.689 141 Y HA 0.505 5.050 4.550 -0.009 0.000 0.333 141 Y C -1.803 174.294 175.900 0.328 0.000 1.208 141 Y CA -1.468 56.703 58.100 0.118 0.000 1.055 141 Y CB 1.787 40.262 38.460 0.024 0.000 1.304 141 Y HN 0.821 nan 8.280 nan 0.000 0.455 142 E N 4.471 124.746 120.200 0.124 0.000 2.081 142 E HA 0.391 4.735 4.350 -0.010 0.000 0.276 142 E C -2.650 173.885 176.600 -0.108 0.000 0.950 142 E CA -2.650 53.765 56.400 0.025 0.000 0.776 142 E CB 1.203 31.059 29.700 0.259 0.000 1.094 142 E HN 0.408 nan 8.360 nan 0.000 0.402 143 P HA 0.022 nan 4.420 nan 0.000 0.275 143 P C -0.580 176.777 177.300 0.095 0.000 1.228 143 P CA -0.284 62.780 63.100 -0.060 0.000 0.786 143 P CB 1.143 32.790 31.700 -0.089 0.000 0.927 144 V N 4.220 124.253 119.914 0.198 0.000 2.394 144 V HA 0.387 4.501 4.120 -0.010 0.000 0.282 144 V C 0.464 176.654 176.094 0.160 0.000 1.031 144 V CA -0.422 61.995 62.300 0.195 0.000 0.881 144 V CB 0.823 32.824 31.823 0.297 0.000 0.982 144 V HN 0.368 nan 8.190 nan 0.000 0.451 145 L N 2.233 123.533 121.223 0.128 0.000 2.408 145 L HA 0.708 5.042 4.340 -0.010 0.000 0.268 145 L C -0.342 176.592 176.870 0.106 0.000 0.986 145 L CA -1.128 53.777 54.840 0.108 0.000 0.820 145 L CB 1.684 43.793 42.059 0.083 0.000 1.303 145 L HN 0.329 nan 8.230 nan 0.000 0.411 146 K N 1.556 122.014 120.400 0.097 0.000 2.489 146 K HA 0.572 4.886 4.320 -0.010 0.000 0.278 146 K C 0.301 176.957 176.600 0.093 0.000 1.000 146 K CA 0.718 57.057 56.287 0.087 0.000 1.012 146 K CB 0.697 33.242 32.500 0.075 0.000 0.903 146 K HN 0.947 nan 8.250 nan 0.000 0.485 147 G N 1.277 110.129 108.800 0.087 0.000 2.427 147 G HA2 0.223 4.177 3.960 -0.010 0.000 0.306 147 G HA3 0.223 4.177 3.960 -0.010 0.000 0.306 147 G C -1.792 173.161 174.900 0.089 0.000 1.280 147 G CA -0.459 44.704 45.100 0.105 0.000 0.837 147 G HN 0.528 nan 8.290 nan 0.000 0.482 148 D N -2.269 118.199 120.400 0.114 0.000 2.615 148 D HA 0.516 5.150 4.640 -0.010 0.000 0.267 148 D C 1.085 177.462 176.300 0.129 0.000 1.236 148 D CA 0.246 54.302 54.000 0.093 0.000 0.839 148 D CB 1.762 42.600 40.800 0.065 0.000 1.380 148 D HN 0.724 nan 8.370 nan 0.000 0.433 149 G N 0.294 109.151 108.800 0.095 0.000 2.920 149 G HA2 0.053 4.007 3.960 -0.010 0.000 0.208 149 G HA3 0.053 4.007 3.960 -0.010 0.000 0.208 149 G C 0.691 175.688 174.900 0.162 0.000 1.159 149 G CA 0.391 45.555 45.100 0.107 0.000 0.784 149 G HN 0.170 nan 8.290 nan 0.000 0.535 150 R N -1.085 119.498 120.500 0.139 0.000 2.888 150 R HA 0.464 4.798 4.340 -0.010 0.000 0.264 150 R C -0.520 175.627 176.300 -0.255 0.000 1.045 150 R CA -0.971 55.144 56.100 0.026 0.000 0.962 150 R CB 1.648 31.922 30.300 -0.042 0.000 1.210 150 R HN 0.019 nan 8.270 nan 0.000 0.479 151 R N 1.147 121.206 120.500 -0.735 0.000 2.347 151 R HA 0.149 4.483 4.340 -0.010 0.000 0.304 151 R C -0.610 175.458 176.300 -0.387 0.000 1.072 151 R CA 0.345 55.865 56.100 -0.967 0.000 0.980 151 R CB 0.610 30.308 30.300 -1.003 0.000 0.986 151 R HN 0.787 nan 8.270 nan 0.000 0.448 152 T N -1.139 113.259 114.554 -0.260 0.000 2.831 152 T HA 0.142 4.486 4.350 -0.010 0.000 0.287 152 T C 0.940 175.575 174.700 -0.109 0.000 1.070 152 T CA -0.904 61.113 62.100 -0.138 0.000 1.010 152 T CB 1.431 70.255 68.868 -0.074 0.000 1.264 152 T HN 0.652 nan 8.240 nan 0.000 0.532 153 E N -0.069 120.090 120.200 -0.068 0.000 2.085 153 E HA -0.175 4.169 4.350 -0.010 0.000 0.194 153 E C 2.138 178.724 176.600 -0.024 0.000 0.994 153 E CA 1.024 57.395 56.400 -0.048 0.000 0.801 153 E CB 0.027 29.708 29.700 -0.031 0.000 0.743 153 E HN 0.484 nan 8.360 nan 0.000 0.453 154 R N -0.373 120.124 120.500 -0.005 0.000 2.075 154 R HA 0.086 4.420 4.340 -0.010 0.000 0.226 154 R C 0.385 176.727 176.300 0.070 0.000 1.114 154 R CA 0.832 56.952 56.100 0.034 0.000 0.972 154 R CB 0.213 30.533 30.300 0.034 0.000 0.869 154 R HN -0.007 nan 8.270 nan 0.000 0.437 155 A N 1.110 123.957 122.820 0.045 0.000 2.412 155 A HA 0.347 4.661 4.320 -0.010 0.000 0.334 155 A C 0.169 177.786 177.584 0.054 0.000 1.419 155 A CA -0.458 51.646 52.037 0.111 0.000 0.930 155 A CB 0.456 19.528 19.000 0.121 0.000 1.149 155 A HN 0.187 nan 8.150 nan 0.000 0.515 156 R N 0.792 121.331 120.500 0.065 0.000 2.404 156 R HA 0.249 4.583 4.340 -0.010 0.000 0.237 156 R C -1.057 175.142 176.300 -0.168 0.000 0.907 156 R CA 0.316 56.309 56.100 -0.178 0.000 1.063 156 R CB 0.440 30.477 30.300 -0.438 0.000 1.134 156 R HN 0.590 nan 8.270 nan 0.000 0.529 157 F N 3.115 123.233 119.950 0.280 0.000 2.332 157 F HA 0.355 4.875 4.527 -0.011 0.000 0.368 157 F C -1.980 173.820 175.800 0.001 0.000 1.110 157 F CA -3.162 54.939 58.000 0.167 0.000 1.087 157 F CB 1.155 40.227 39.000 0.121 0.000 1.235 157 F HN -0.227 nan 8.300 nan 0.000 0.470 158 P HA 0.085 nan 4.420 nan 0.000 0.268 158 P C -0.439 176.555 177.300 -0.509 0.000 1.204 158 P CA -0.036 62.624 63.100 -0.734 0.000 0.768 158 P CB 1.238 32.434 31.700 -0.839 0.000 0.842 159 I N 4.517 124.802 120.570 -0.476 0.000 2.304 159 I HA 0.235 4.399 4.170 -0.010 0.000 0.291 159 I C 0.237 176.250 176.117 -0.173 0.000 1.018 159 I CA -0.657 60.532 61.300 -0.185 0.000 1.260 159 I CB -0.133 37.768 38.000 -0.165 0.000 1.390 159 I HN 0.240 nan 8.210 nan 0.000 0.475 160 Y N 4.193 124.639 120.300 0.244 0.000 2.334 160 Y HA 0.642 5.186 4.550 -0.011 0.000 0.328 160 Y C 1.118 177.195 175.900 0.294 0.000 1.130 160 Y CA -0.476 57.782 58.100 0.263 0.000 1.163 160 Y CB 1.208 39.908 38.460 0.400 0.000 1.207 160 Y HN 0.673 nan 8.280 nan 0.000 0.471 161 G N 1.834 110.822 108.800 0.313 0.000 2.525 161 G HA2 0.393 4.347 3.960 -0.010 0.000 0.287 161 G HA3 0.393 4.347 3.960 -0.010 0.000 0.287 161 G C -0.445 174.449 174.900 -0.010 0.000 1.350 161 G CA -0.960 44.235 45.100 0.159 0.000 1.039 161 G HN 0.650 nan 8.290 nan 0.000 0.513 162 I N 2.268 122.709 120.570 -0.216 0.000 2.752 162 I HA 0.030 4.194 4.170 -0.010 0.000 0.286 162 I C -1.707 174.148 176.117 -0.437 0.000 1.180 162 I CA -0.845 60.118 61.300 -0.563 0.000 1.404 162 I CB 0.676 38.428 38.000 -0.413 0.000 1.389 162 I HN 0.173 nan 8.210 nan 0.000 0.549 163 P HA -0.014 nan 4.420 nan 0.000 0.269 163 P C 0.050 177.281 177.300 -0.116 0.000 1.217 163 P CA -0.092 62.837 63.100 -0.284 0.000 0.783 163 P CB 0.520 32.058 31.700 -0.270 0.000 0.898 164 D N 0.441 120.830 120.400 -0.018 0.000 2.263 164 D HA -0.132 4.502 4.640 -0.010 0.000 0.208 164 D C 0.834 177.161 176.300 0.046 0.000 0.971 164 D CA 1.395 55.407 54.000 0.020 0.000 0.867 164 D CB -0.289 40.535 40.800 0.040 0.000 0.929 164 D HN 0.534 nan 8.370 nan 0.000 0.492 165 D N -0.941 119.504 120.400 0.075 0.000 2.479 165 D HA -0.053 4.581 4.640 -0.010 0.000 0.218 165 D C -0.175 176.147 176.300 0.037 0.000 1.177 165 D CA -0.667 53.387 54.000 0.091 0.000 0.830 165 D CB -0.914 39.968 40.800 0.137 0.000 1.014 165 D HN 0.048 nan 8.370 nan 0.000 0.503 166 F N 1.491 121.277 119.950 -0.273 0.000 2.413 166 F HA 0.427 4.946 4.527 -0.014 0.000 0.359 166 F C -0.664 174.945 175.800 -0.318 0.000 1.122 166 F CA -0.699 56.961 58.000 -0.568 0.000 1.160 166 F CB 0.441 38.902 39.000 -0.899 0.000 1.146 166 F HN -0.244 nan 8.300 nan 0.000 0.514 167 I N 5.306 125.512 120.570 -0.607 0.000 2.410 167 I HA 0.195 4.359 4.170 -0.010 0.000 0.286 167 I C -0.308 175.602 176.117 -0.345 0.000 1.009 167 I CA -0.175 60.932 61.300 -0.322 0.000 1.111 167 I CB 1.779 39.675 38.000 -0.175 0.000 1.262 167 I HN 0.486 nan 8.210 nan 0.000 0.443 168 S N 5.717 121.266 115.700 -0.251 0.000 2.475 168 S HA 0.691 5.155 4.470 -0.010 0.000 0.281 168 S C -0.574 173.958 174.600 -0.115 0.000 1.198 168 S CA -0.445 57.651 58.200 -0.173 0.000 1.063 168 S CB 0.512 63.674 63.200 -0.065 0.000 0.972 168 S HN 0.323 nan 8.310 nan 0.000 0.486 169 V N 7.781 127.617 119.914 -0.130 0.000 2.487 169 V HA 0.452 4.566 4.120 -0.010 0.000 0.298 169 V C -2.355 173.660 176.094 -0.133 0.000 1.028 169 V CA -2.094 60.105 62.300 -0.169 0.000 0.860 169 V CB 1.556 33.191 31.823 -0.314 0.000 0.991 169 V HN 0.719 nan 8.190 nan 0.000 0.427 170 P HA 0.154 nan 4.420 nan 0.000 0.269 170 P C -0.871 176.370 177.300 -0.098 0.000 1.209 170 P CA -0.170 62.880 63.100 -0.083 0.000 0.776 170 P CB 0.593 32.254 31.700 -0.064 0.000 0.876 171 L N 5.053 126.228 121.223 -0.080 0.000 2.307 171 L HA 0.455 4.789 4.340 -0.010 0.000 0.284 171 L C -1.707 175.127 176.870 -0.060 0.000 1.023 171 L CA -2.027 52.764 54.840 -0.082 0.000 0.810 171 L CB 0.988 43.004 42.059 -0.073 0.000 1.231 171 L HN 0.413 nan 8.230 nan 0.000 0.423 182 V N -1.673 118.247 119.914 0.010 0.000 3.229 182 V HA 0.811 4.925 4.120 -0.010 0.000 0.310 182 V C -0.319 175.767 176.094 -0.013 0.000 1.206 182 V CA -0.967 61.322 62.300 -0.019 0.000 1.051 182 V CB 1.973 33.761 31.823 -0.058 0.000 1.183 182 V HN 0.467 nan 8.190 nan 0.000 0.466 183 R N 0.044 120.523 120.500 -0.035 0.000 2.589 183 R HA 0.807 5.141 4.340 -0.010 0.000 0.293 183 R C -1.569 174.689 176.300 -0.069 0.000 0.963 183 R CA -0.427 55.658 56.100 -0.025 0.000 0.905 183 R CB 1.383 31.672 30.300 -0.019 0.000 1.144 183 R HN 0.807 nan 8.270 nan 0.000 0.459 184 I N 2.321 122.863 120.570 -0.047 0.000 2.608 184 I HA 0.530 4.695 4.170 -0.010 0.000 0.295 184 I C -0.699 175.422 176.117 0.007 0.000 1.049 184 I CA -0.534 60.699 61.300 -0.111 0.000 1.063 184 I CB 2.014 39.800 38.000 -0.358 0.000 1.248 184 I HN 0.645 nan 8.210 nan 0.000 0.424 185 R N 4.815 125.304 120.500 -0.018 0.000 2.532 185 R HA 0.400 4.734 4.340 -0.010 0.000 0.297 185 R C -0.998 175.335 176.300 0.056 0.000 0.984 185 R CA -0.609 55.503 56.100 0.020 0.000 0.884 185 R CB 1.336 31.629 30.300 -0.012 0.000 1.182 185 R HN 0.653 nan 8.270 nan 0.000 0.442 186 Q N 1.988 121.865 119.800 0.129 0.000 2.332 186 Q HA 0.062 4.396 4.340 -0.010 0.000 0.263 186 Q C -0.121 175.922 176.000 0.072 0.000 0.979 186 Q CA 0.697 56.610 55.803 0.184 0.000 0.885 186 Q CB 1.053 29.949 28.738 0.263 0.000 1.218 186 Q HN 0.823 nan 8.270 nan 0.000 0.405 187 T N -0.168 114.419 114.554 0.055 0.000 3.170 187 T HA 0.528 4.872 4.350 -0.010 0.000 0.288 187 T C 0.106 174.822 174.700 0.026 0.000 0.992 187 T CA 0.076 62.191 62.100 0.024 0.000 0.909 187 T CB 0.636 69.505 68.868 0.002 0.000 1.133 187 T HN 0.652 nan 8.240 nan 0.000 0.530 188 G N 1.485 110.312 108.800 0.045 0.000 2.361 188 G HA2 0.340 4.295 3.960 -0.010 0.000 0.299 188 G HA3 0.340 4.295 3.960 -0.010 0.000 0.299 188 G C 0.008 174.943 174.900 0.058 0.000 1.544 188 G CA -0.528 44.596 45.100 0.039 0.000 0.860 188 G HN 0.090 nan 8.290 nan 0.000 0.610 189 K N -0.491 119.939 120.400 0.050 0.000 2.519 189 K HA -0.057 4.257 4.320 -0.010 0.000 0.196 189 K C 0.620 177.251 176.600 0.052 0.000 1.041 189 K CA 1.368 57.690 56.287 0.058 0.000 0.954 189 K CB 0.123 32.649 32.500 0.043 0.000 0.774 189 K HN 0.429 nan 8.250 nan 0.000 0.480 190 N N 0.214 118.937 118.700 0.039 0.000 2.217 190 N HA 0.005 4.739 4.740 -0.010 0.000 0.239 190 N C -1.231 174.283 175.510 0.007 0.000 1.330 190 N CA -0.221 52.846 53.050 0.029 0.000 0.838 190 N CB 1.295 39.807 38.487 0.042 0.000 1.287 190 N HN 0.253 nan 8.380 nan 0.000 0.498 191 S N -1.261 114.445 115.700 0.010 0.000 2.588 191 S HA 0.897 5.361 4.470 -0.010 0.000 0.275 191 S C -0.262 174.337 174.600 -0.001 0.000 1.130 191 S CA -0.807 57.385 58.200 -0.013 0.000 0.855 191 S CB 2.391 65.586 63.200 -0.009 0.000 1.116 191 S HN 0.033 nan 8.310 nan 0.000 0.472 201 H N 1.531 120.607 119.070 0.009 0.000 2.747 201 H HA 0.621 5.171 4.556 -0.010 0.000 0.371 201 H C -0.075 175.332 175.328 0.132 0.000 1.161 201 H CA 0.126 56.248 56.048 0.124 0.000 1.167 201 H CB 1.919 31.891 29.762 0.351 0.000 1.732 201 H HN 0.274 nan 8.280 nan 0.000 0.544 202 T N -0.261 114.442 114.554 0.248 0.000 2.882 202 T HA 0.775 5.119 4.350 -0.010 0.000 0.287 202 T C -0.028 174.825 174.700 0.256 0.000 0.992 202 T CA -0.836 61.371 62.100 0.179 0.000 1.076 202 T CB 1.191 70.132 68.868 0.121 0.000 0.961 202 T HN 0.663 nan 8.240 nan 0.000 0.490 203 A N 2.056 124.989 122.820 0.188 0.000 2.343 203 A HA 0.587 4.901 4.320 -0.010 0.000 0.316 203 A C -0.664 177.052 177.584 0.220 0.000 1.104 203 A CA -0.846 51.348 52.037 0.261 0.000 0.768 203 A CB 1.333 20.388 19.000 0.092 0.000 1.213 203 A HN 0.851 nan 8.150 nan 0.000 0.456 204 D N 2.874 123.487 120.400 0.356 0.000 2.456 204 D HA 0.357 4.991 4.640 -0.010 0.000 0.219 204 D C 0.919 177.443 176.300 0.374 0.000 1.126 204 D CA -0.169 53.992 54.000 0.269 0.000 0.890 204 D CB 0.291 41.208 40.800 0.195 0.000 1.025 204 D HN 0.433 nan 8.370 nan 0.000 0.511 205 L N 1.933 123.283 121.223 0.213 0.000 2.191 205 L HA -0.142 4.192 4.340 -0.010 0.000 0.212 205 L C 2.239 179.239 176.870 0.218 0.000 1.103 205 L CA 0.900 55.849 54.840 0.181 0.000 0.769 205 L CB -0.383 41.686 42.059 0.017 0.000 0.908 205 L HN 0.389 nan 8.230 nan 0.000 0.438 206 S N -0.709 115.087 115.700 0.160 0.000 2.442 206 S HA -0.109 4.355 4.470 -0.010 0.000 0.236 206 S C 1.983 176.655 174.600 0.120 0.000 1.007 206 S CA 0.466 58.736 58.200 0.116 0.000 0.965 206 S CB -0.213 63.034 63.200 0.078 0.000 0.773 206 S HN 0.396 nan 8.310 nan 0.000 0.504 207 R N 0.102 120.694 120.500 0.154 0.000 2.127 207 R HA 0.292 4.626 4.340 -0.010 0.000 0.217 207 R C -0.150 176.137 176.300 -0.022 0.000 1.074 207 R CA 0.140 56.259 56.100 0.031 0.000 0.991 207 R CB -0.479 29.780 30.300 -0.069 0.000 0.895 207 R HN 0.447 nan 8.270 nan 0.000 0.450 208 F N 2.823 122.780 119.950 0.012 0.000 2.459 208 F HA 0.148 4.671 4.527 -0.008 0.000 0.346 208 F C -1.304 174.479 175.800 -0.030 0.000 1.128 208 F CA -2.364 55.624 58.000 -0.020 0.000 1.268 208 F CB 0.195 39.189 39.000 -0.010 0.000 1.161 208 F HN -0.092 nan 8.300 nan 0.000 0.583 209 P HA 0.162 nan 4.420 nan 0.000 0.230 209 P C -0.540 176.795 177.300 0.058 0.000 1.791 209 P CA 0.277 63.398 63.100 0.036 0.000 1.020 209 P CB -0.439 31.225 31.700 -0.061 0.000 1.977 210 I N 1.216 121.833 120.570 0.078 0.000 2.396 210 I HA 0.226 4.390 4.170 -0.010 0.000 0.292 210 I C 1.267 177.412 176.117 0.047 0.000 0.999 210 I CA 0.418 61.751 61.300 0.055 0.000 1.310 210 I CB 1.116 39.145 38.000 0.048 0.000 1.404 210 I HN 0.102 nan 8.210 nan 0.000 0.496 211 T N 2.921 117.498 114.554 0.039 0.000 2.644 211 T HA 0.437 4.781 4.350 -0.010 0.000 0.253 211 T C 1.209 175.927 174.700 0.029 0.000 0.910 211 T CA -0.167 61.955 62.100 0.037 0.000 1.066 211 T CB 0.719 69.612 68.868 0.042 0.000 1.484 211 T HN 0.516 nan 8.240 nan 0.000 0.560 212 A N -0.140 122.698 122.820 0.029 0.000 2.070 212 A HA 0.057 4.371 4.320 -0.010 0.000 0.220 212 A C 1.336 178.933 177.584 0.022 0.000 1.159 212 A CA 1.157 53.209 52.037 0.025 0.000 0.656 212 A CB -0.292 18.724 19.000 0.028 0.000 0.800 212 A HN 0.368 nan 8.150 nan 0.000 0.453 213 R N 0.670 121.184 120.500 0.024 0.000 2.371 213 R HA 0.469 4.803 4.340 -0.010 0.000 0.312 213 R C -1.755 174.556 176.300 0.018 0.000 0.980 213 R CA 0.184 56.295 56.100 0.019 0.000 0.867 213 R CB 0.665 30.977 30.300 0.020 0.000 1.163 213 R HN 0.135 nan 8.270 nan 0.000 0.492 214 T N 2.185 116.745 114.554 0.010 0.000 3.293 214 T HA 0.078 4.422 4.350 -0.010 0.000 0.320 214 T C 0.528 175.226 174.700 -0.004 0.000 0.995 214 T CA -0.355 61.750 62.100 0.008 0.000 1.041 214 T CB 1.825 70.700 68.868 0.011 0.000 1.058 214 T HN 0.445 nan 8.240 nan 0.000 0.453 215 T N 1.551 116.103 114.554 -0.003 0.000 3.009 215 T HA 0.559 4.903 4.350 -0.010 0.000 0.258 215 T C 0.548 175.235 174.700 -0.022 0.000 1.063 215 T CA 0.961 63.054 62.100 -0.012 0.000 1.139 215 T CB 0.008 68.871 68.868 -0.008 0.000 0.890 215 T HN 0.844 nan 8.240 nan 0.000 0.471 216 A N 0.564 123.374 122.820 -0.016 0.000 2.594 216 A HA 0.669 4.983 4.320 -0.010 0.000 0.295 216 A C -1.149 176.416 177.584 -0.031 0.000 1.071 216 A CA -1.002 51.014 52.037 -0.035 0.000 0.685 216 A CB 0.901 19.887 19.000 -0.022 0.000 1.285 216 A HN 0.535 nan 8.150 nan 0.000 0.405 217 I N -1.004 119.522 120.570 -0.073 0.000 2.437 217 I HA 0.707 4.871 4.170 -0.010 0.000 0.298 217 I C -0.534 175.581 176.117 -0.002 0.000 0.984 217 I CA -0.751 60.521 61.300 -0.046 0.000 1.214 217 I CB 1.687 39.534 38.000 -0.255 0.000 1.365 217 I HN 0.292 nan 8.210 nan 0.000 0.469 218 K N 4.894 125.331 120.400 0.061 0.000 2.323 218 K HA 0.802 5.116 4.320 -0.010 0.000 0.259 218 K C -0.248 176.328 176.600 -0.040 0.000 0.947 218 K CA -0.575 55.621 56.287 -0.151 0.000 0.819 218 K CB 1.877 34.251 32.500 -0.210 0.000 1.109 218 K HN 1.064 nan 8.250 nan 0.000 0.429 219 G N 1.665 110.285 108.800 -0.300 0.000 2.634 219 G HA2 0.654 4.608 3.960 -0.010 0.000 0.309 219 G HA3 0.654 4.608 3.960 -0.010 0.000 0.309 219 G C -1.548 172.855 174.900 -0.829 0.000 1.299 219 G CA -0.917 43.849 45.100 -0.556 0.000 0.798 219 G HN 0.551 nan 8.290 nan 0.000 0.490 220 R N -1.202 118.664 120.500 -1.057 0.000 2.668 220 R HA 0.609 4.943 4.340 -0.010 0.000 0.272 220 R C -1.479 174.376 176.300 -0.741 0.000 1.019 220 R CA -0.926 54.730 56.100 -0.740 0.000 0.894 220 R CB 1.190 31.349 30.300 -0.235 0.000 1.228 220 R HN 0.324 nan 8.270 nan 0.000 0.460 221 F N 0.984 120.777 119.950 -0.262 0.000 2.484 221 F HA 0.292 4.811 4.527 -0.013 0.000 0.360 221 F C 0.496 176.226 175.800 -0.117 0.000 1.101 221 F CA 0.127 57.966 58.000 -0.268 0.000 1.251 221 F CB 1.063 39.745 39.000 -0.530 0.000 1.132 221 F HN 0.640 nan 8.300 nan 0.000 0.570 222 E N 2.367 122.677 120.200 0.183 0.000 2.367 222 E HA 0.476 4.820 4.350 -0.010 0.000 0.292 222 E C 0.050 176.762 176.600 0.186 0.000 0.900 222 E CA 0.264 56.744 56.400 0.134 0.000 0.807 222 E CB 0.860 30.572 29.700 0.020 0.000 1.337 222 E HN 0.795 nan 8.360 nan 0.000 0.394 223 G N 3.281 112.190 108.800 0.182 0.000 2.536 223 G HA2 -0.305 3.649 3.960 -0.010 0.000 0.277 223 G HA3 -0.305 3.649 3.960 -0.010 0.000 0.277 223 G C 0.464 175.469 174.900 0.175 0.000 1.155 223 G CA 0.367 45.551 45.100 0.142 0.000 0.960 223 G HN 1.506 nan 8.290 nan 0.000 0.544 224 S N 0.633 116.405 115.700 0.119 0.000 2.581 224 S HA 0.669 5.133 4.470 -0.010 0.000 0.245 224 S C 0.462 175.197 174.600 0.225 0.000 1.115 224 S CA 0.087 58.303 58.200 0.026 0.000 1.093 224 S CB 0.266 63.419 63.200 -0.078 0.000 0.853 224 S HN 0.761 nan 8.310 nan 0.000 0.479 225 R N 0.123 120.866 120.500 0.405 0.000 2.854 225 R HA 0.549 4.883 4.340 -0.010 0.000 0.271 225 R C -1.870 174.710 176.300 0.466 0.000 0.996 225 R CA -0.764 55.551 56.100 0.359 0.000 0.961 225 R CB 1.495 31.915 30.300 0.200 0.000 1.182 225 R HN 0.406 nan 8.270 nan 0.000 0.479 226 F N 2.949 123.052 119.950 0.255 0.000 2.382 226 F HA 0.428 4.950 4.527 -0.009 0.000 0.361 226 F C -1.071 174.894 175.800 0.275 0.000 1.109 226 F CA -0.643 57.475 58.000 0.198 0.000 1.031 226 F CB 0.701 39.805 39.000 0.174 0.000 1.234 226 F HN 0.183 nan 8.300 nan 0.000 0.445 227 L N 6.827 127.938 121.223 -0.185 0.000 2.334 227 L HA 0.602 4.936 4.340 -0.010 0.000 0.273 227 L C -2.334 174.165 176.870 -0.618 0.000 1.013 227 L CA -2.490 52.151 54.840 -0.332 0.000 0.816 227 L CB 1.098 42.984 42.059 -0.288 0.000 1.278 227 L HN 0.396 nan 8.230 nan 0.000 0.431 228 P HA -0.120 nan 4.420 nan 0.000 0.264 228 P C -0.933 176.189 177.300 -0.298 0.000 1.179 228 P CA 0.324 63.002 63.100 -0.704 0.000 0.763 228 P CB 0.204 31.574 31.700 -0.550 0.000 0.806 229 Y N 2.896 123.085 120.300 -0.185 0.000 2.335 229 Y HA 0.008 4.554 4.550 -0.007 0.000 0.348 229 Y C 1.623 177.521 175.900 -0.004 0.000 1.280 229 Y CA 0.068 58.089 58.100 -0.133 0.000 1.504 229 Y CB 0.383 38.878 38.460 0.060 0.000 1.366 229 Y HN 0.412 nan 8.280 nan 0.000 0.621 230 H N 1.146 119.929 119.070 -0.478 0.000 2.948 230 H HA 0.017 4.567 4.556 -0.010 0.000 0.351 230 H C 0.301 175.564 175.328 -0.108 0.000 1.079 230 H CA 0.863 56.722 56.048 -0.315 0.000 1.407 230 H CB 0.400 29.895 29.762 -0.445 0.000 1.373 230 H HN 0.658 nan 8.280 nan 0.000 0.605 231 T N -0.806 113.667 114.554 -0.135 0.000 2.902 231 T HA 0.190 4.535 4.350 -0.010 0.000 0.280 231 T C 1.506 176.132 174.700 -0.123 0.000 0.992 231 T CA -1.034 60.925 62.100 -0.234 0.000 1.015 231 T CB 1.884 70.546 68.868 -0.343 0.000 1.044 231 T HN 0.636 nan 8.240 nan 0.000 0.520 232 R N 0.825 121.306 120.500 -0.032 0.000 2.096 232 R HA -0.226 4.108 4.340 -0.010 0.000 0.240 232 R C 2.296 178.591 176.300 -0.010 0.000 1.139 232 R CA 2.110 58.243 56.100 0.055 0.000 0.952 232 R CB -0.543 29.894 30.300 0.229 0.000 0.854 232 R HN 0.865 nan 8.270 nan 0.000 0.436 233 N N -0.076 118.608 118.700 -0.026 0.000 2.149 233 N HA -0.220 4.514 4.740 -0.010 0.000 0.188 233 N C 1.588 177.065 175.510 -0.056 0.000 1.019 233 N CA 1.544 54.576 53.050 -0.029 0.000 0.857 233 N CB 0.032 38.492 38.487 -0.045 0.000 0.997 233 N HN 0.475 nan 8.380 nan 0.000 0.426 234 Q N 0.189 119.932 119.800 -0.095 0.000 2.083 234 Q HA -0.028 4.306 4.340 -0.010 0.000 0.198 234 Q C 2.238 178.125 176.000 -0.188 0.000 0.969 234 Q CA 1.059 56.787 55.803 -0.125 0.000 0.838 234 Q CB 0.086 28.762 28.738 -0.104 0.000 0.900 234 Q HN 0.469 nan 8.270 nan 0.000 0.436 235 I N 0.987 121.414 120.570 -0.237 0.000 2.252 235 I HA -0.277 3.887 4.170 -0.010 0.000 0.245 235 I C 1.779 177.833 176.117 -0.105 0.000 1.102 235 I CA 1.106 62.221 61.300 -0.308 0.000 1.385 235 I CB -0.396 37.212 38.000 -0.652 0.000 1.064 235 I HN 0.252 nan 8.210 nan 0.000 0.414 236 N N 0.665 119.356 118.700 -0.016 0.000 2.094 236 N HA -0.168 4.566 4.740 -0.010 0.000 0.191 236 N C 1.816 177.370 175.510 0.073 0.000 1.023 236 N CA 1.237 54.350 53.050 0.105 0.000 0.857 236 N CB -0.312 38.243 38.487 0.113 0.000 1.013 236 N HN 0.418 nan 8.380 nan 0.000 0.426 237 G N -0.773 108.030 108.800 0.005 0.000 2.848 237 G HA2 0.228 4.182 3.960 -0.010 0.000 0.208 237 G HA3 0.228 4.182 3.960 -0.010 0.000 0.208 237 G C 0.828 175.717 174.900 -0.020 0.000 1.152 237 G CA 0.495 45.593 45.100 -0.005 0.000 0.789 237 G HN 0.460 nan 8.290 nan 0.000 0.531 238 G N -1.348 107.436 108.800 -0.026 0.000 2.138 238 G HA2 0.056 4.010 3.960 -0.010 0.000 0.193 238 G HA3 0.056 4.010 3.960 -0.010 0.000 0.193 238 G C 1.110 175.941 174.900 -0.114 0.000 0.998 238 G CA 0.654 45.739 45.100 -0.025 0.000 0.668 238 G HN 1.050 nan 8.290 nan 0.000 0.516 239 A N -0.390 122.290 122.820 -0.233 0.000 2.121 239 A HA 0.397 4.711 4.320 -0.010 0.000 0.218 239 A C 2.046 179.367 177.584 -0.437 0.000 1.154 239 A CA 1.542 53.328 52.037 -0.418 0.000 0.679 239 A CB -0.174 18.387 19.000 -0.732 0.000 0.795 239 A HN 0.838 nan 8.150 nan 0.000 0.458 240 L N -0.220 120.797 121.223 -0.343 0.000 2.628 240 L HA 0.109 4.443 4.340 -0.010 0.000 0.229 240 L C -0.529 176.279 176.870 -0.104 0.000 1.137 240 L CA -0.456 54.199 54.840 -0.308 0.000 0.909 240 L CB -0.183 41.477 42.059 -0.666 0.000 1.137 240 L HN 0.090 nan 8.230 nan 0.000 0.470 241 D N 1.774 122.153 120.400 -0.035 0.000 2.451 241 D HA 0.203 4.837 4.640 -0.010 0.000 0.254 241 D C 1.295 177.618 176.300 0.038 0.000 1.204 241 D CA 1.341 55.371 54.000 0.049 0.000 0.896 241 D CB 0.949 41.769 40.800 0.034 0.000 1.136 241 D HN 0.349 nan 8.370 nan 0.000 0.499 242 G N 2.976 111.821 108.800 0.076 0.000 2.176 242 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.253 242 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.253 242 G C 0.603 175.537 174.900 0.057 0.000 0.979 242 G CA 0.627 45.764 45.100 0.062 0.000 0.641 242 G HN 0.615 nan 8.290 nan 0.000 0.530 243 K N -1.484 118.948 120.400 0.054 0.000 2.644 243 K HA 0.749 5.063 4.320 -0.010 0.000 0.198 243 K C 0.044 176.670 176.600 0.043 0.000 1.113 243 K CA 0.287 56.602 56.287 0.047 0.000 1.073 243 K CB 1.045 33.571 32.500 0.043 0.000 0.811 243 K HN 1.359 nan 8.250 nan 0.000 0.508 244 A N 1.885 124.752 122.820 0.079 0.000 2.517 244 A HA 0.556 4.870 4.320 -0.010 0.000 0.297 244 A C -3.000 174.695 177.584 0.185 0.000 1.050 244 A CA -1.330 50.767 52.037 0.100 0.000 0.694 244 A CB 1.031 20.071 19.000 0.067 0.000 1.277 244 A HN 0.115 nan 8.150 nan 0.000 0.400 245 P HA 0.372 nan 4.420 nan 0.000 0.268 245 P C -0.793 176.589 177.300 0.136 0.000 1.204 245 P CA 0.337 63.503 63.100 0.109 0.000 0.768 245 P CB 0.519 32.256 31.700 0.062 0.000 0.842 246 I N 3.146 123.746 120.570 0.049 0.000 2.354 246 I HA 0.161 4.325 4.170 -0.010 0.000 0.292 246 I C 1.569 177.633 176.117 -0.089 0.000 0.989 246 I CA -0.499 60.736 61.300 -0.109 0.000 1.188 246 I CB 1.271 39.124 38.000 -0.245 0.000 1.342 246 I HN 0.193 nan 8.210 nan 0.000 0.457 247 L N 5.724 126.881 121.223 -0.109 0.000 2.529 247 L HA 0.451 4.785 4.340 -0.010 0.000 0.223 247 L C 0.987 177.813 176.870 -0.074 0.000 1.113 247 L CA -0.007 54.798 54.840 -0.058 0.000 0.861 247 L CB -0.500 41.540 42.059 -0.031 0.000 1.012 247 L HN 0.858 nan 8.230 nan 0.000 0.461 248 G N -1.403 107.292 108.800 -0.174 0.000 2.343 248 G HA2 0.219 4.173 3.960 -0.010 0.000 0.289 248 G HA3 0.219 4.173 3.960 -0.010 0.000 0.289 248 G C -2.180 172.535 174.900 -0.309 0.000 1.295 248 G CA -0.742 44.310 45.100 -0.079 0.000 0.869 248 G HN -0.191 nan 8.290 nan 0.000 0.522 249 Y N -0.019 120.279 120.300 -0.004 0.000 2.406 249 Y HA 0.720 5.264 4.550 -0.009 0.000 0.340 249 Y C 0.620 176.563 175.900 0.071 0.000 0.975 249 Y CA -0.046 58.071 58.100 0.028 0.000 1.056 249 Y CB 2.366 40.834 38.460 0.014 0.000 1.210 249 Y HN 0.950 nan 8.280 nan 0.000 0.448 250 A N 2.180 125.149 122.820 0.249 0.000 2.303 250 A HA 0.438 4.752 4.320 -0.010 0.000 0.317 250 A C 0.735 178.514 177.584 0.326 0.000 1.149 250 A CA -0.495 51.674 52.037 0.219 0.000 0.822 250 A CB 0.704 19.792 19.000 0.147 0.000 1.131 250 A HN 0.972 nan 8.150 nan 0.000 0.493 251 E N 0.202 120.536 120.200 0.224 0.000 2.072 251 E HA -0.103 4.241 4.350 -0.010 0.000 0.190 251 E C -0.390 176.352 176.600 0.237 0.000 0.982 251 E CA 1.153 57.696 56.400 0.239 0.000 0.803 251 E CB 0.171 29.956 29.700 0.141 0.000 0.755 251 E HN 0.795 nan 8.360 nan 0.000 0.453 252 D N -0.543 119.892 120.400 0.059 0.000 2.391 252 D HA 0.076 4.710 4.640 -0.010 0.000 0.245 252 D C -1.870 174.233 176.300 -0.329 0.000 1.069 252 D CA -2.211 51.721 54.000 -0.114 0.000 0.831 252 D CB 1.728 42.516 40.800 -0.020 0.000 1.204 252 D HN -0.237 nan 8.370 nan 0.000 0.503 253 P HA -0.088 nan 4.420 nan 0.000 0.222 253 P C 1.201 178.414 177.300 -0.146 0.000 1.153 253 P CA 0.373 63.076 63.100 -0.661 0.000 0.798 253 P CB 0.458 31.635 31.700 -0.872 0.000 0.796 254 V N 1.069 120.949 119.914 -0.056 0.000 2.407 254 V HA -0.158 3.956 4.120 -0.010 0.000 0.245 254 V C 2.574 178.851 176.094 0.305 0.000 1.041 254 V CA 1.670 64.057 62.300 0.146 0.000 1.040 254 V CB -1.199 30.690 31.823 0.110 0.000 0.671 254 V HN 0.107 nan 8.190 nan 0.000 0.455 255 E N 0.021 120.315 120.200 0.157 0.000 2.118 255 E HA -0.222 4.122 4.350 -0.010 0.000 0.195 255 E C 2.243 178.965 176.600 0.203 0.000 0.992 255 E CA 1.212 57.718 56.400 0.177 0.000 0.804 255 E CB -0.147 29.610 29.700 0.094 0.000 0.741 255 E HN 0.456 nan 8.360 nan 0.000 0.458 256 L N 0.199 121.501 121.223 0.130 0.000 2.093 256 L HA -0.146 4.188 4.340 -0.010 0.000 0.208 256 L C 2.316 179.297 176.870 0.186 0.000 1.085 256 L CA 0.896 55.813 54.840 0.128 0.000 0.755 256 L CB -0.185 41.916 42.059 0.071 0.000 0.904 256 L HN 0.148 nan 8.230 nan 0.000 0.435 257 F N 0.073 120.039 119.950 0.028 0.000 2.102 257 F HA -0.295 4.227 4.527 -0.008 0.000 0.298 257 F C 2.007 177.800 175.800 -0.013 0.000 1.105 257 F CA 1.778 59.728 58.000 -0.083 0.000 1.239 257 F CB -0.331 38.620 39.000 -0.082 0.000 0.991 257 F HN -0.048 nan 8.300 nan 0.000 0.474 258 F N -0.293 119.821 119.950 0.273 0.000 2.293 258 F HA -0.156 4.365 4.527 -0.010 0.000 0.300 258 F C 2.505 178.365 175.800 0.100 0.000 1.086 258 F CA 1.261 59.382 58.000 0.202 0.000 1.375 258 F CB -0.588 38.552 39.000 0.233 0.000 1.045 258 F HN 0.015 nan 8.300 nan 0.000 0.516 259 M N -0.709 119.033 119.600 0.236 0.000 2.149 259 M HA -0.272 4.202 4.480 -0.010 0.000 0.261 259 M C 2.111 178.516 176.300 0.175 0.000 1.064 259 M CA 1.875 57.250 55.300 0.124 0.000 1.102 259 M CB -0.317 32.292 32.600 0.015 0.000 1.369 259 M HN 0.117 nan 8.290 nan 0.000 0.408 260 H N 0.136 119.211 119.070 0.008 0.000 2.352 260 H HA -0.103 4.447 4.556 -0.009 0.000 0.299 260 H C 1.816 177.057 175.328 -0.145 0.000 1.097 260 H CA 2.332 58.337 56.048 -0.072 0.000 1.311 260 H CB -0.424 29.098 29.762 -0.399 0.000 1.377 260 H HN 0.413 nan 8.280 nan 0.000 0.504 261 I N 0.155 120.680 120.570 -0.075 0.000 2.286 261 I HA -0.258 3.906 4.170 -0.010 0.000 0.248 261 I C 1.920 178.018 176.117 -0.032 0.000 1.115 261 I CA 1.158 62.398 61.300 -0.100 0.000 1.392 261 I CB -0.157 37.777 38.000 -0.110 0.000 1.065 261 I HN 0.318 nan 8.210 nan 0.000 0.418 262 Q N 0.186 120.009 119.800 0.039 0.000 2.331 262 Q HA 0.049 4.384 4.340 -0.010 0.000 0.203 262 Q C 1.866 177.888 176.000 0.037 0.000 0.944 262 Q CA 1.110 56.941 55.803 0.046 0.000 0.892 262 Q CB 0.386 29.131 28.738 0.012 0.000 0.983 262 Q HN 0.665 nan 8.270 nan 0.000 0.482 263 G N 1.323 110.168 108.800 0.074 0.000 2.217 263 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.246 263 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.246 263 G C 0.301 175.396 174.900 0.324 0.000 0.990 263 G CA 0.519 45.688 45.100 0.113 0.000 0.627 263 G HN 0.547 nan 8.290 nan 0.000 0.522 264 S N -1.507 114.335 115.700 0.236 0.000 2.625 264 S HA 0.978 5.443 4.470 -0.010 0.000 0.271 264 S C -0.138 174.461 174.600 -0.002 0.000 1.161 264 S CA 0.293 58.600 58.200 0.178 0.000 0.820 264 S CB 2.137 65.404 63.200 0.111 0.000 1.137 264 S HN 2.098 nan 8.310 nan 0.000 0.470 265 G N 0.018 108.759 108.800 -0.098 0.000 2.490 265 G HA2 0.670 4.624 3.960 -0.010 0.000 0.308 265 G HA3 0.670 4.624 3.960 -0.010 0.000 0.308 265 G C -2.064 172.761 174.900 -0.125 0.000 1.286 265 G CA -0.892 44.139 45.100 -0.115 0.000 0.825 265 G HN 0.766 nan 8.290 nan 0.000 0.479 266 R N -0.182 120.265 120.500 -0.088 0.000 2.510 266 R HA 0.444 4.778 4.340 -0.010 0.000 0.287 266 R C -0.916 175.406 176.300 0.036 0.000 1.084 266 R CA -0.672 55.389 56.100 -0.064 0.000 0.934 266 R CB 1.467 31.658 30.300 -0.181 0.000 1.201 266 R HN 0.439 nan 8.270 nan 0.000 0.431 267 L N 3.673 124.927 121.223 0.051 0.000 2.331 267 L HA 0.325 4.659 4.340 -0.010 0.000 0.278 267 L C 0.203 177.181 176.870 0.180 0.000 1.106 267 L CA -0.092 54.802 54.840 0.090 0.000 0.824 267 L CB 0.885 42.972 42.059 0.047 0.000 1.142 267 L HN 0.390 nan 8.230 nan 0.000 0.443 268 K N 2.844 123.345 120.400 0.169 0.000 2.292 268 K HA 0.245 4.559 4.320 -0.010 0.000 0.270 268 K C 0.083 176.696 176.600 0.021 0.000 1.062 268 K CA -0.519 55.827 56.287 0.100 0.000 0.916 268 K CB 0.909 33.498 32.500 0.149 0.000 1.166 268 K HN 0.678 nan 8.250 nan 0.000 0.458 269 T N 1.564 116.102 114.554 -0.026 0.000 2.860 269 T HA 0.190 4.534 4.350 -0.010 0.000 0.299 269 T C -1.642 173.041 174.700 -0.027 0.000 1.045 269 T CA -1.435 60.657 62.100 -0.013 0.000 1.071 269 T CB 0.843 69.701 68.868 -0.017 0.000 0.985 269 T HN 0.366 nan 8.240 nan 0.000 0.537 270 P HA -0.084 nan 4.420 nan 0.000 0.220 270 P C 1.401 178.685 177.300 -0.027 0.000 1.144 270 P CA 1.139 64.232 63.100 -0.011 0.000 0.800 270 P CB -0.104 31.594 31.700 -0.004 0.000 0.772 271 S N -2.860 112.817 115.700 -0.039 0.000 2.575 271 S HA 0.348 4.812 4.470 -0.010 0.000 0.215 271 S C 1.588 176.141 174.600 -0.078 0.000 0.966 271 S CA 0.364 58.536 58.200 -0.047 0.000 0.911 271 S CB -0.711 62.466 63.200 -0.038 0.000 0.780 271 S HN 0.276 nan 8.310 nan 0.000 0.514 272 G N 0.445 109.175 108.800 -0.117 0.000 2.176 272 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.232 272 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.232 272 G C 0.016 174.692 174.900 -0.373 0.000 0.986 272 G CA -0.048 44.929 45.100 -0.206 0.000 0.643 272 G HN 0.527 nan 8.290 nan 0.000 0.522 273 K N -0.353 119.887 120.400 -0.267 0.000 2.180 273 K HA 0.619 4.933 4.320 -0.010 0.000 0.251 273 K C -0.162 176.230 176.600 -0.347 0.000 1.014 273 K CA -0.037 56.092 56.287 -0.263 0.000 0.913 273 K CB 0.288 32.728 32.500 -0.100 0.000 1.008 273 K HN 0.301 nan 8.250 nan 0.000 0.490 274 Y N 0.822 121.115 120.300 -0.012 0.000 2.352 274 Y HA 0.433 4.978 4.550 -0.010 0.000 0.339 274 Y C -0.111 175.767 175.900 -0.036 0.000 0.992 274 Y CA -0.917 57.163 58.100 -0.033 0.000 1.100 274 Y CB 1.167 39.580 38.460 -0.079 0.000 1.192 274 Y HN 0.246 nan 8.280 nan 0.000 0.458 275 I N 4.881 125.533 120.570 0.136 0.000 2.330 275 I HA 0.356 4.520 4.170 -0.010 0.000 0.289 275 I C -0.431 175.696 176.117 0.017 0.000 1.001 275 I CA -0.607 60.726 61.300 0.056 0.000 1.193 275 I CB 0.761 38.780 38.000 0.031 0.000 1.345 275 I HN 0.486 nan 8.210 nan 0.000 0.461 276 R N 6.973 127.468 120.500 -0.008 0.000 2.265 276 R HA 0.553 4.887 4.340 -0.010 0.000 0.314 276 R C -0.875 175.393 176.300 -0.053 0.000 1.053 276 R CA -0.648 55.421 56.100 -0.051 0.000 0.931 276 R CB 1.295 31.560 30.300 -0.058 0.000 1.024 276 R HN 0.415 nan 8.270 nan 0.000 0.457 277 I N 2.117 122.634 120.570 -0.089 0.000 2.418 277 I HA 0.369 4.533 4.170 -0.010 0.000 0.287 277 I C 0.540 176.649 176.117 -0.015 0.000 1.008 277 I CA -0.499 60.734 61.300 -0.111 0.000 1.104 277 I CB 1.478 39.281 38.000 -0.329 0.000 1.264 277 I HN 0.701 nan 8.210 nan 0.000 0.438 278 G N 4.447 113.323 108.800 0.127 0.000 2.473 278 G HA2 0.406 4.360 3.960 -0.010 0.000 0.321 278 G HA3 0.406 4.360 3.960 -0.010 0.000 0.321 278 G C -1.352 173.765 174.900 0.362 0.000 1.200 278 G CA -0.593 44.633 45.100 0.211 0.000 0.963 278 G HN 0.444 nan 8.290 nan 0.000 0.483 279 Y N 1.176 121.555 120.300 0.131 0.000 2.717 279 Y HA 0.292 4.833 4.550 -0.014 0.000 0.330 279 Y C 1.004 176.850 175.900 -0.090 0.000 1.217 279 Y CA 1.026 59.068 58.100 -0.096 0.000 1.506 279 Y CB 1.182 39.565 38.460 -0.128 0.000 1.268 279 Y HN 0.529 nan 8.280 nan 0.000 0.561 280 A N 3.708 126.072 122.820 -0.760 0.000 1.995 280 A HA 0.245 4.559 4.320 -0.010 0.000 0.200 280 A C 0.016 177.140 177.584 -0.766 0.000 1.566 280 A CA 0.869 52.591 52.037 -0.525 0.000 0.895 280 A CB 0.131 18.959 19.000 -0.288 0.000 1.046 280 A HN 0.705 nan 8.150 nan 0.000 0.523 281 D N -1.650 118.159 120.400 -0.984 0.000 2.838 281 D HA 0.416 5.050 4.640 -0.010 0.000 0.334 281 D C -1.563 174.472 176.300 -0.442 0.000 1.315 281 D CA -0.140 53.505 54.000 -0.592 0.000 0.917 281 D CB 1.177 41.855 40.800 -0.203 0.000 1.435 281 D HN 0.389 nan 8.370 nan 0.000 0.517 282 K N -0.919 119.492 120.400 0.019 0.000 2.548 282 K HA 0.442 4.756 4.320 -0.010 0.000 0.282 282 K C 0.095 176.942 176.600 0.412 0.000 1.006 282 K CA -0.676 55.680 56.287 0.115 0.000 0.892 282 K CB 0.953 33.522 32.500 0.115 0.000 1.499 282 K HN 0.187 nan 8.250 nan 0.000 0.433 283 N N 0.739 119.692 118.700 0.421 0.000 2.398 283 N HA -0.081 4.653 4.740 -0.010 0.000 0.188 283 N C -0.459 175.232 175.510 0.301 0.000 1.122 283 N CA 0.466 53.864 53.050 0.580 0.000 0.866 283 N CB -0.311 38.609 38.487 0.721 0.000 0.970 283 N HN 0.787 nan 8.380 nan 0.000 0.462 284 E N -0.884 119.443 120.200 0.211 0.000 3.673 284 E HA -0.214 4.130 4.350 -0.010 0.000 0.309 284 E C -0.703 175.904 176.600 0.012 0.000 0.819 284 E CA 0.703 57.160 56.400 0.094 0.000 1.111 284 E CB -2.111 27.628 29.700 0.064 0.000 1.561 284 E HN 0.665 nan 8.360 nan 0.000 0.450 285 H N 0.856 120.014 119.070 0.148 0.000 2.629 285 H HA 0.168 4.719 4.556 -0.009 0.000 0.357 285 H C -1.772 173.619 175.328 0.104 0.000 1.121 285 H CA -1.056 55.058 56.048 0.110 0.000 1.406 285 H CB 0.280 30.101 29.762 0.098 0.000 1.456 285 H HN -0.010 nan 8.280 nan 0.000 0.579 286 P HA -0.089 nan 4.420 nan 0.000 0.266 286 P C -0.431 176.962 177.300 0.155 0.000 1.195 286 P CA 0.206 63.397 63.100 0.151 0.000 0.768 286 P CB 0.242 32.007 31.700 0.108 0.000 0.838 287 Y N 3.752 124.085 120.300 0.055 0.000 2.465 287 Y HA 0.294 4.838 4.550 -0.010 0.000 0.331 287 Y C -0.700 175.229 175.900 0.049 0.000 1.102 287 Y CA 0.077 58.199 58.100 0.038 0.000 1.358 287 Y CB 0.547 39.014 38.460 0.013 0.000 1.213 287 Y HN 0.099 nan 8.280 nan 0.000 0.525 288 V N 6.145 125.632 119.914 -0.710 0.000 2.588 288 V HA 0.196 4.310 4.120 -0.010 0.000 0.304 288 V C -0.300 175.285 176.094 -0.849 0.000 1.042 288 V CA -1.045 60.871 62.300 -0.639 0.000 0.877 288 V CB 1.755 33.429 31.823 -0.248 0.000 0.996 288 V HN 0.833 nan 8.190 nan 0.000 0.425 289 S N 4.001 119.325 115.700 -0.627 0.000 2.481 289 S HA 0.168 4.632 4.470 -0.010 0.000 0.282 289 S C 1.332 175.899 174.600 -0.055 0.000 1.243 289 S CA -0.354 57.716 58.200 -0.217 0.000 1.078 289 S CB -0.039 63.177 63.200 0.026 0.000 0.916 289 S HN 0.638 nan 8.310 nan 0.000 0.495 290 I N 4.049 124.607 120.570 -0.021 0.000 2.394 290 I HA 0.167 4.331 4.170 -0.010 0.000 0.251 290 I C 2.128 178.296 176.117 0.086 0.000 1.136 290 I CA 1.243 62.538 61.300 -0.009 0.000 1.425 290 I CB -0.853 37.005 38.000 -0.236 0.000 1.079 290 I HN 0.653 nan 8.210 nan 0.000 0.425 291 G N 1.373 110.233 108.800 0.100 0.000 2.422 291 G HA2 -0.182 3.772 3.960 -0.010 0.000 0.218 291 G HA3 -0.182 3.772 3.960 -0.010 0.000 0.218 291 G C 1.867 176.807 174.900 0.066 0.000 1.146 291 G CA 0.553 45.718 45.100 0.108 0.000 0.769 291 G HN 0.389 nan 8.290 nan 0.000 0.547 292 R N -1.281 119.261 120.500 0.070 0.000 2.119 292 R HA 0.028 4.362 4.340 -0.010 0.000 0.222 292 R C 2.241 178.556 176.300 0.025 0.000 1.088 292 R CA 0.834 56.957 56.100 0.038 0.000 0.984 292 R CB -0.408 29.918 30.300 0.044 0.000 0.884 292 R HN 0.506 nan 8.270 nan 0.000 0.447 293 Y N 1.353 121.620 120.300 -0.055 0.000 2.145 293 Y HA -0.173 4.372 4.550 -0.009 0.000 0.286 293 Y C 2.132 177.972 175.900 -0.099 0.000 1.145 293 Y CA 1.631 59.691 58.100 -0.067 0.000 1.148 293 Y CB -0.123 38.308 38.460 -0.049 0.000 0.981 293 Y HN -0.111 nan 8.280 nan 0.000 0.507 294 M N -0.373 119.184 119.600 -0.071 0.000 2.213 294 M HA -0.176 4.298 4.480 -0.010 0.000 0.263 294 M C 2.380 178.494 176.300 -0.310 0.000 1.062 294 M CA 1.490 56.687 55.300 -0.173 0.000 1.105 294 M CB -0.376 32.212 32.600 -0.020 0.000 1.385 294 M HN 0.461 nan 8.290 nan 0.000 0.417 295 A N 1.017 123.713 122.820 -0.206 0.000 1.898 295 A HA -0.168 4.146 4.320 -0.010 0.000 0.216 295 A C 1.248 178.699 177.584 -0.223 0.000 1.181 295 A CA 1.902 53.835 52.037 -0.172 0.000 0.620 295 A CB -0.776 18.169 19.000 -0.093 0.000 0.819 295 A HN 0.638 nan 8.150 nan 0.000 0.442 296 D N -2.179 118.062 120.400 -0.266 0.000 2.561 296 D HA 0.166 4.800 4.640 -0.010 0.000 0.232 296 D C 0.979 177.036 176.300 -0.405 0.000 1.198 296 D CA -0.088 53.752 54.000 -0.266 0.000 0.826 296 D CB 0.512 41.202 40.800 -0.183 0.000 0.992 296 D HN 0.067 nan 8.370 nan 0.000 0.490 297 K N -0.071 119.964 120.400 -0.608 0.000 2.370 297 K HA 0.244 4.558 4.320 -0.010 0.000 0.194 297 K C 0.791 176.943 176.600 -0.746 0.000 1.070 297 K CA 0.278 56.039 56.287 -0.876 0.000 0.998 297 K CB 1.202 32.769 32.500 -1.555 0.000 0.911 297 K HN 0.232 nan 8.250 nan 0.000 0.533 298 G N 0.649 109.137 108.800 -0.521 0.000 2.955 298 G HA2 0.288 4.242 3.960 -0.010 0.000 0.336 298 G HA3 0.288 4.242 3.960 -0.010 0.000 0.336 298 G C 0.131 174.861 174.900 -0.283 0.000 1.264 298 G CA -0.408 44.431 45.100 -0.434 0.000 1.096 298 G HN 0.068 nan 8.290 nan 0.000 0.486 299 Y N 1.767 121.954 120.300 -0.188 0.000 2.220 299 Y HA 0.207 4.751 4.550 -0.010 0.000 0.291 299 Y C 1.281 176.995 175.900 -0.310 0.000 1.129 299 Y CA 0.297 58.249 58.100 -0.246 0.000 1.161 299 Y CB 0.265 38.428 38.460 -0.494 0.000 0.997 299 Y HN 0.232 nan 8.280 nan 0.000 0.522 300 L N -0.159 120.959 121.223 -0.174 0.000 2.309 300 L HA 0.378 4.712 4.340 -0.010 0.000 0.261 300 L C -0.594 176.228 176.870 -0.081 0.000 1.021 300 L CA -1.257 53.513 54.840 -0.117 0.000 0.823 300 L CB 2.293 44.262 42.059 -0.150 0.000 1.366 300 L HN -0.124 nan 8.230 nan 0.000 0.423 301 K N 0.846 121.222 120.400 -0.041 0.000 2.185 301 K HA 0.191 4.505 4.320 -0.010 0.000 0.271 301 K C 0.276 176.861 176.600 -0.026 0.000 1.013 301 K CA -0.539 55.727 56.287 -0.035 0.000 0.943 301 K CB 1.312 33.802 32.500 -0.017 0.000 0.998 301 K HN 0.324 nan 8.250 nan 0.000 0.468 302 L N 2.421 123.631 121.223 -0.022 0.000 2.762 302 L HA 0.014 4.348 4.340 -0.010 0.000 0.250 302 L C 1.071 177.946 176.870 0.009 0.000 1.160 302 L CA 0.889 55.727 54.840 -0.004 0.000 0.951 302 L CB -0.451 41.607 42.059 -0.002 0.000 1.148 302 L HN 0.898 nan 8.230 nan 0.000 0.424 303 G N -1.744 107.059 108.800 0.004 0.000 2.781 303 G HA2 -0.004 3.950 3.960 -0.010 0.000 0.208 303 G HA3 -0.004 3.950 3.960 -0.010 0.000 0.208 303 G C 1.019 175.923 174.900 0.007 0.000 1.099 303 G CA -0.044 45.060 45.100 0.006 0.000 0.776 303 G HN 0.519 nan 8.290 nan 0.000 0.532 304 Q N 0.199 120.003 119.800 0.006 0.000 2.220 304 Q HA 0.176 4.510 4.340 -0.010 0.000 0.205 304 Q C 1.346 177.353 176.000 0.012 0.000 0.865 304 Q CA -0.002 55.806 55.803 0.008 0.000 0.960 304 Q CB 0.573 29.318 28.738 0.012 0.000 1.097 304 Q HN 0.121 nan 8.270 nan 0.000 0.493 305 T N 1.247 115.815 114.554 0.024 0.000 3.227 305 T HA 0.010 4.354 4.350 -0.010 0.000 0.257 305 T C 0.422 175.174 174.700 0.087 0.000 1.162 305 T CA 0.040 62.174 62.100 0.056 0.000 1.051 305 T CB -0.108 68.799 68.868 0.065 0.000 0.953 305 T HN 0.286 nan 8.240 nan 0.000 0.535 306 S N 1.490 117.205 115.700 0.026 0.000 2.576 306 S HA 0.149 4.613 4.470 -0.010 0.000 0.272 306 S C 1.485 175.986 174.600 -0.166 0.000 1.352 306 S CA -0.574 57.601 58.200 -0.042 0.000 1.021 306 S CB 0.508 63.673 63.200 -0.059 0.000 0.887 306 S HN 0.253 nan 8.310 nan 0.000 0.542 307 M N 1.039 120.341 119.600 -0.498 0.000 2.089 307 M HA -0.281 4.193 4.480 -0.010 0.000 0.257 307 M C 1.752 177.865 176.300 -0.312 0.000 1.071 307 M CA 2.087 56.868 55.300 -0.866 0.000 1.096 307 M CB -0.865 31.105 32.600 -1.050 0.000 1.330 307 M HN 0.773 nan 8.290 nan 0.000 0.403 308 Q N -0.618 119.066 119.800 -0.194 0.000 2.119 308 Q HA -0.006 4.328 4.340 -0.010 0.000 0.201 308 Q C 2.014 177.992 176.000 -0.037 0.000 0.972 308 Q CA 1.716 57.465 55.803 -0.091 0.000 0.847 308 Q CB -0.889 27.804 28.738 -0.076 0.000 0.903 308 Q HN 0.718 nan 8.270 nan 0.000 0.433 309 G N 0.386 109.169 108.800 -0.029 0.000 2.403 309 G HA2 -0.146 3.808 3.960 -0.010 0.000 0.216 309 G HA3 -0.146 3.808 3.960 -0.010 0.000 0.216 309 G C 1.403 176.341 174.900 0.064 0.000 1.154 309 G CA 0.472 45.584 45.100 0.020 0.000 0.784 309 G HN 0.288 nan 8.290 nan 0.000 0.538 310 I N 0.359 120.959 120.570 0.048 0.000 2.353 310 I HA -0.088 4.076 4.170 -0.010 0.000 0.248 310 I C 2.637 178.823 176.117 0.114 0.000 1.119 310 I CA 1.149 62.508 61.300 0.099 0.000 1.417 310 I CB -0.138 37.939 38.000 0.127 0.000 1.078 310 I HN 0.126 nan 8.210 nan 0.000 0.421 311 K N 1.612 122.045 120.400 0.056 0.000 2.032 311 K HA -0.219 4.095 4.320 -0.010 0.000 0.209 311 K C 2.195 178.824 176.600 0.049 0.000 1.048 311 K CA 1.747 58.058 56.287 0.041 0.000 0.927 311 K CB -0.116 32.388 32.500 0.008 0.000 0.712 311 K HN 0.296 nan 8.250 nan 0.000 0.441 312 A N 0.186 123.038 122.820 0.053 0.000 1.898 312 A HA -0.170 4.144 4.320 -0.010 0.000 0.216 312 A C 2.046 179.668 177.584 0.063 0.000 1.181 312 A CA 1.263 53.328 52.037 0.046 0.000 0.620 312 A CB -0.858 18.165 19.000 0.040 0.000 0.819 312 A HN 0.599 nan 8.150 nan 0.000 0.442 313 Y N -0.828 119.470 120.300 -0.003 0.000 2.224 313 Y HA -0.215 4.329 4.550 -0.010 0.000 0.289 313 Y C 2.196 178.084 175.900 -0.020 0.000 1.146 313 Y CA 2.269 60.366 58.100 -0.004 0.000 1.182 313 Y CB -0.160 38.307 38.460 0.012 0.000 0.983 313 Y HN 0.283 nan 8.280 nan 0.000 0.524 314 M N -0.167 119.488 119.600 0.092 0.000 2.288 314 M HA -0.033 4.441 4.480 -0.010 0.000 0.266 314 M C 2.135 178.401 176.300 -0.056 0.000 1.072 314 M CA 1.305 56.614 55.300 0.016 0.000 1.132 314 M CB -0.396 32.245 32.600 0.068 0.000 1.386 314 M HN 0.044 nan 8.290 nan 0.000 0.432 315 R N -0.315 120.163 120.500 -0.036 0.000 2.115 315 R HA -0.046 4.288 4.340 -0.010 0.000 0.230 315 R C 1.962 178.217 176.300 -0.074 0.000 1.111 315 R CA 1.258 57.337 56.100 -0.034 0.000 0.976 315 R CB -0.164 30.129 30.300 -0.012 0.000 0.870 315 R HN 0.360 nan 8.270 nan 0.000 0.445 316 Q N -0.286 119.436 119.800 -0.129 0.000 2.331 316 Q HA 0.097 4.431 4.340 -0.010 0.000 0.203 316 Q C -0.133 175.719 176.000 -0.248 0.000 0.944 316 Q CA 0.702 56.403 55.803 -0.171 0.000 0.892 316 Q CB 0.406 29.034 28.738 -0.183 0.000 0.983 316 Q HN 0.300 nan 8.270 nan 0.000 0.482 317 N N 0.838 119.339 118.700 -0.332 0.000 2.723 317 N HA 0.135 4.869 4.740 -0.010 0.000 0.290 317 N C -2.166 173.225 175.510 -0.198 0.000 1.882 317 N CA -0.935 51.898 53.050 -0.362 0.000 0.851 317 N CB 1.478 39.507 38.487 -0.762 0.000 1.234 317 N HN 0.013 nan 8.380 nan 0.000 0.491 318 P HA -0.196 nan 4.420 nan 0.000 0.221 318 P C 1.414 178.692 177.300 -0.037 0.000 1.145 318 P CA 1.189 64.261 63.100 -0.046 0.000 0.795 318 P CB 0.354 32.042 31.700 -0.021 0.000 0.775 319 Q N -0.060 119.704 119.800 -0.061 0.000 2.500 319 Q HA -0.098 4.236 4.340 -0.010 0.000 0.213 319 Q C 1.371 177.342 176.000 -0.049 0.000 0.974 319 Q CA 1.143 56.919 55.803 -0.046 0.000 0.918 319 Q CB -0.296 28.413 28.738 -0.050 0.000 0.980 319 Q HN 0.245 nan 8.270 nan 0.000 0.505 320 R N -0.096 120.364 120.500 -0.068 0.000 2.437 320 R HA 0.282 4.616 4.340 -0.010 0.000 0.257 320 R C 1.986 178.282 176.300 -0.008 0.000 0.927 320 R CA -0.226 55.834 56.100 -0.067 0.000 1.078 320 R CB 0.131 30.325 30.300 -0.177 0.000 1.161 320 R HN 0.235 nan 8.270 nan 0.000 0.529 321 L N 0.842 122.066 121.223 0.002 0.000 1.994 321 L HA -0.158 4.176 4.340 -0.010 0.000 0.208 321 L C 2.143 179.018 176.870 0.008 0.000 1.071 321 L CA 1.972 56.820 54.840 0.013 0.000 0.745 321 L CB -0.428 41.649 42.059 0.029 0.000 0.892 321 L HN 0.144 nan 8.230 nan 0.000 0.431 322 A N -0.397 122.436 122.820 0.022 0.000 1.865 322 A HA -0.304 4.010 4.320 -0.010 0.000 0.217 322 A C 2.173 179.754 177.584 -0.004 0.000 1.191 322 A CA 1.941 53.991 52.037 0.022 0.000 0.623 322 A CB -0.807 18.211 19.000 0.029 0.000 0.826 322 A HN 0.605 nan 8.150 nan 0.000 0.444 323 E N -0.264 119.938 120.200 0.003 0.000 2.065 323 E HA -0.194 4.150 4.350 -0.010 0.000 0.201 323 E C 1.936 178.489 176.600 -0.079 0.000 1.016 323 E CA 2.016 58.415 56.400 -0.001 0.000 0.818 323 E CB -0.179 29.568 29.700 0.077 0.000 0.749 323 E HN 0.330 nan 8.360 nan 0.000 0.453 324 V N 0.651 120.544 119.914 -0.034 0.000 2.323 324 V HA -0.219 3.895 4.120 -0.010 0.000 0.244 324 V C 2.432 178.394 176.094 -0.220 0.000 1.041 324 V CA 1.134 63.384 62.300 -0.084 0.000 1.025 324 V CB -0.387 31.475 31.823 0.065 0.000 0.656 324 V HN 0.253 nan 8.190 nan 0.000 0.451 325 L N 1.180 122.294 121.223 -0.182 0.000 2.046 325 L HA -0.071 4.263 4.340 -0.010 0.000 0.208 325 L C 2.532 179.390 176.870 -0.021 0.000 1.077 325 L CA 2.307 57.040 54.840 -0.179 0.000 0.747 325 L CB -1.596 40.424 42.059 -0.065 0.000 0.896 325 L HN 0.378 nan 8.230 nan 0.000 0.432 326 G N -1.683 107.089 108.800 -0.045 0.000 2.535 326 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.218 326 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.218 326 G C 1.403 176.241 174.900 -0.102 0.000 1.122 326 G CA 0.154 45.228 45.100 -0.043 0.000 0.769 326 G HN 0.355 nan 8.290 nan 0.000 0.549 327 Q N 0.111 119.786 119.800 -0.209 0.000 2.224 327 Q HA -0.044 4.290 4.340 -0.010 0.000 0.203 327 Q C 1.076 176.989 176.000 -0.146 0.000 0.970 327 Q CA 0.280 55.912 55.803 -0.284 0.000 0.865 327 Q CB -0.231 28.139 28.738 -0.614 0.000 0.922 327 Q HN 0.666 nan 8.270 nan 0.000 0.445 328 N N 2.057 120.736 118.700 -0.036 0.000 2.602 328 N HA 0.060 4.794 4.740 -0.010 0.000 0.238 328 N C -1.921 173.625 175.510 0.059 0.000 1.084 328 N CA -1.488 51.578 53.050 0.027 0.000 0.952 328 N CB 1.082 39.694 38.487 0.208 0.000 1.244 328 N HN -0.109 nan 8.380 nan 0.000 0.512 329 P HA -0.066 nan 4.420 nan 0.000 0.229 329 P C 0.573 177.948 177.300 0.126 0.000 1.160 329 P CA 0.357 63.471 63.100 0.024 0.000 0.777 329 P CB 0.202 31.884 31.700 -0.030 0.000 0.814 330 S N -0.461 115.337 115.700 0.163 0.000 2.558 330 S HA 0.090 4.554 4.470 -0.010 0.000 0.288 330 S C -0.946 173.761 174.600 0.178 0.000 1.318 330 S CA 0.024 58.340 58.200 0.194 0.000 1.056 330 S CB -0.434 62.871 63.200 0.175 0.000 0.853 330 S HN 0.113 nan 8.310 nan 0.000 0.505 331 Y N 3.343 123.641 120.300 -0.004 0.000 2.442 331 Y HA 0.532 5.075 4.550 -0.011 0.000 0.330 331 Y C -1.213 174.472 175.900 -0.357 0.000 1.100 331 Y CA -0.872 57.158 58.100 -0.117 0.000 1.034 331 Y CB 0.952 39.305 38.460 -0.178 0.000 1.285 331 Y HN 0.605 nan 8.280 nan 0.000 0.440 332 I N 6.060 126.285 120.570 -0.574 0.000 2.412 332 I HA 0.377 4.541 4.170 -0.010 0.000 0.296 332 I C -0.983 174.379 176.117 -1.258 0.000 0.987 332 I CA -0.149 60.627 61.300 -0.874 0.000 1.180 332 I CB 0.749 38.238 38.000 -0.851 0.000 1.340 332 I HN 0.373 nan 8.210 nan 0.000 0.455 333 F N 5.165 124.691 119.950 -0.706 0.000 2.425 333 F HA 0.607 5.127 4.527 -0.011 0.000 0.331 333 F C -0.116 175.187 175.800 -0.829 0.000 1.085 333 F CA -0.392 57.258 58.000 -0.583 0.000 1.028 333 F CB 0.922 39.627 39.000 -0.491 0.000 1.177 333 F HN 0.172 nan 8.300 nan 0.000 0.487 334 F N 0.539 120.446 119.950 -0.071 0.000 2.639 334 F HA 0.738 5.260 4.527 -0.009 0.000 0.339 334 F C -0.323 175.426 175.800 -0.085 0.000 1.071 334 F CA -1.135 56.788 58.000 -0.128 0.000 0.994 334 F CB 1.891 40.819 39.000 -0.120 0.000 1.341 334 F HN 0.315 nan 8.300 nan 0.000 0.498 335 R N -0.407 120.184 120.500 0.152 0.000 2.725 335 R HA 0.613 4.947 4.340 -0.010 0.000 0.277 335 R C -1.917 174.417 176.300 0.058 0.000 0.987 335 R CA -1.143 54.996 56.100 0.065 0.000 0.901 335 R CB 1.633 31.942 30.300 0.015 0.000 1.207 335 R HN 0.392 nan 8.270 nan 0.000 0.463 336 E N 3.224 123.443 120.200 0.031 0.000 2.257 336 E HA 0.222 4.566 4.350 -0.010 0.000 0.278 336 E C -0.298 176.310 176.600 0.012 0.000 1.049 336 E CA -0.214 56.195 56.400 0.016 0.000 0.876 336 E CB 0.397 30.104 29.700 0.013 0.000 1.035 336 E HN 0.413 nan 8.360 nan 0.000 0.419 344 G N 1.460 110.285 108.800 0.042 0.000 2.850 344 G HA2 -0.027 3.927 3.960 -0.010 0.000 0.686 344 G HA3 -0.027 3.927 3.960 -0.010 0.000 0.686 344 G C -2.701 172.180 174.900 -0.032 0.000 1.164 344 G CA -0.691 44.458 45.100 0.082 0.000 0.826 344 G HN 0.371 nan 8.290 nan 0.000 0.586 345 P HA 0.394 nan 4.420 nan 0.000 0.272 345 P C 0.219 177.442 177.300 -0.129 0.000 1.240 345 P CA -0.344 62.697 63.100 -0.098 0.000 0.791 345 P CB 0.971 32.607 31.700 -0.106 0.000 0.978 346 V N 1.857 121.729 119.914 -0.071 0.000 2.432 346 V HA 0.380 4.494 4.120 -0.010 0.000 0.271 346 V C 1.282 177.323 176.094 -0.088 0.000 1.046 346 V CA 0.355 62.614 62.300 -0.068 0.000 0.945 346 V CB 0.383 32.190 31.823 -0.027 0.000 0.992 346 V HN 0.808 nan 8.190 nan 0.000 0.471 347 G N 3.265 111.998 108.800 -0.112 0.000 2.531 347 G HA2 0.487 4.441 3.960 -0.010 0.000 0.281 347 G HA3 0.487 4.441 3.960 -0.010 0.000 0.281 347 G C 1.139 175.978 174.900 -0.101 0.000 1.382 347 G CA 0.092 45.122 45.100 -0.117 0.000 1.045 347 G HN 0.847 nan 8.290 nan 0.000 0.533 348 A N -1.019 121.737 122.820 -0.107 0.000 1.978 348 A HA -0.041 4.273 4.320 -0.010 0.000 0.220 348 A C 2.220 179.754 177.584 -0.084 0.000 1.170 348 A CA 1.706 53.683 52.037 -0.100 0.000 0.636 348 A CB -0.447 18.491 19.000 -0.104 0.000 0.810 348 A HN 0.626 nan 8.150 nan 0.000 0.448 349 L N -0.910 120.263 121.223 -0.083 0.000 2.465 349 L HA 0.192 4.526 4.340 -0.010 0.000 0.224 349 L C 1.553 178.378 176.870 -0.075 0.000 1.145 349 L CA 1.559 56.347 54.840 -0.086 0.000 0.834 349 L CB -0.581 41.420 42.059 -0.097 0.000 0.944 349 L HN 0.785 nan 8.230 nan 0.000 0.451 350 G N -0.898 107.863 108.800 -0.066 0.000 2.132 350 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.234 350 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.234 350 G C 0.367 175.238 174.900 -0.048 0.000 0.989 350 G CA 0.497 45.567 45.100 -0.050 0.000 0.676 350 G HN 0.728 nan 8.290 nan 0.000 0.522 351 T N -1.626 112.893 114.554 -0.058 0.000 2.908 351 T HA 0.768 5.112 4.350 -0.010 0.000 0.290 351 T C -2.984 171.682 174.700 -0.057 0.000 1.034 351 T CA -1.873 60.197 62.100 -0.051 0.000 1.010 351 T CB 3.372 72.208 68.868 -0.053 0.000 1.068 351 T HN 0.089 nan 8.240 nan 0.000 0.481 352 P HA 0.248 nan 4.420 nan 0.000 0.271 352 P C -0.445 176.823 177.300 -0.054 0.000 1.226 352 P CA -0.383 62.688 63.100 -0.048 0.000 0.765 352 P CB 0.442 32.130 31.700 -0.020 0.000 0.835 353 L N 3.682 124.833 121.223 -0.120 0.000 2.371 353 L HA 0.379 4.713 4.340 -0.010 0.000 0.272 353 L C 1.104 178.018 176.870 0.073 0.000 1.124 353 L CA -0.414 54.348 54.840 -0.130 0.000 0.816 353 L CB 0.416 42.167 42.059 -0.513 0.000 1.129 353 L HN 0.337 nan 8.230 nan 0.000 0.448 354 M N 2.223 121.907 119.600 0.139 0.000 2.113 354 M HA 0.361 4.835 4.480 -0.010 0.000 0.352 354 M C 0.485 176.942 176.300 0.261 0.000 1.170 354 M CA -0.393 55.023 55.300 0.194 0.000 1.053 354 M CB 1.180 33.863 32.600 0.139 0.000 1.601 354 M HN 0.676 nan 8.290 nan 0.000 0.459 355 G N 3.713 112.649 108.800 0.226 0.000 2.225 355 G HA2 0.056 4.010 3.960 -0.010 0.000 0.245 355 G HA3 0.056 4.010 3.960 -0.010 0.000 0.245 355 G C 0.141 175.015 174.900 -0.043 0.000 1.249 355 G CA 0.212 45.297 45.100 -0.026 0.000 0.919 355 G HN 1.059 nan 8.290 nan 0.000 0.486 356 E N 0.462 120.448 120.200 -0.357 0.000 4.028 356 E HA -0.250 4.094 4.350 -0.010 0.000 0.343 356 E C -0.061 176.002 176.600 -0.895 0.000 0.700 356 E CA 1.581 57.618 56.400 -0.603 0.000 1.288 356 E CB -1.134 28.402 29.700 -0.274 0.000 1.677 356 E HN 0.766 nan 8.360 nan 0.000 0.424 357 Y N -1.212 118.905 120.300 -0.304 0.000 2.738 357 Y HA 0.574 5.118 4.550 -0.011 0.000 0.249 357 Y C 0.247 176.053 175.900 -0.157 0.000 1.157 357 Y CA 0.213 58.195 58.100 -0.196 0.000 1.189 357 Y CB 1.600 40.006 38.460 -0.090 0.000 1.262 357 Y HN 0.173 nan 8.280 nan 0.000 0.554 358 A N -0.262 122.456 122.820 -0.170 0.000 2.539 358 A HA 0.927 5.241 4.320 -0.010 0.000 0.296 358 A C -0.343 177.137 177.584 -0.174 0.000 1.073 358 A CA -0.338 51.647 52.037 -0.088 0.000 0.700 358 A CB 1.273 20.270 19.000 -0.004 0.000 1.296 358 A HN 0.207 nan 8.150 nan 0.000 0.405 359 G N -0.878 107.898 108.800 -0.040 0.000 2.692 359 G HA2 0.768 4.722 3.960 -0.010 0.000 0.291 359 G HA3 0.768 4.722 3.960 -0.010 0.000 0.291 359 G C -0.717 174.260 174.900 0.129 0.000 1.423 359 G CA 0.135 45.270 45.100 0.058 0.000 0.843 359 G HN 1.700 nan 8.290 nan 0.000 0.486 360 A N -0.218 122.708 122.820 0.177 0.000 2.306 360 A HA 0.842 5.156 4.320 -0.010 0.000 0.314 360 A C -0.186 177.418 177.584 0.032 0.000 1.164 360 A CA -0.344 51.712 52.037 0.031 0.000 0.822 360 A CB 0.473 19.375 19.000 -0.163 0.000 1.130 360 A HN 1.541 nan 8.150 nan 0.000 0.496 361 I N -1.489 119.093 120.570 0.021 0.000 3.343 361 I HA 0.658 4.822 4.170 -0.010 0.000 0.315 361 I C -0.855 175.289 176.117 0.045 0.000 1.153 361 I CA -1.109 60.225 61.300 0.057 0.000 0.952 361 I CB 1.529 39.585 38.000 0.095 0.000 1.287 361 I HN 0.384 nan 8.210 nan 0.000 0.472 362 D N 0.671 121.134 120.400 0.104 0.000 2.329 362 D HA 0.377 5.011 4.640 -0.010 0.000 0.232 362 D C 0.504 176.867 176.300 0.105 0.000 1.088 362 D CA -0.355 53.713 54.000 0.113 0.000 0.835 362 D CB 1.342 42.294 40.800 0.253 0.000 1.078 362 D HN 0.541 nan 8.370 nan 0.000 0.495 363 R N 2.054 122.528 120.500 -0.044 0.000 2.316 363 R HA -0.046 4.288 4.340 -0.010 0.000 0.202 363 R C 1.202 177.438 176.300 -0.107 0.000 1.029 363 R CA 0.343 56.400 56.100 -0.071 0.000 1.018 363 R CB 0.068 30.288 30.300 -0.133 0.000 0.888 363 R HN 0.563 nan 8.270 nan 0.000 0.471 364 H N -1.072 117.935 119.070 -0.105 0.000 2.456 364 H HA -0.133 4.418 4.556 -0.009 0.000 0.296 364 H C 0.838 175.948 175.328 -0.364 0.000 1.079 364 H CA 1.358 57.199 56.048 -0.345 0.000 1.322 364 H CB 0.150 29.608 29.762 -0.506 0.000 1.388 364 H HN 0.356 nan 8.280 nan 0.000 0.538 365 Y N -1.235 119.252 120.300 0.310 0.000 2.652 365 Y HA 0.179 4.724 4.550 -0.008 0.000 0.275 365 Y C 0.585 176.666 175.900 0.300 0.000 1.133 365 Y CA -0.390 57.925 58.100 0.358 0.000 1.246 365 Y CB 1.299 39.931 38.460 0.286 0.000 1.334 365 Y HN -0.106 nan 8.280 nan 0.000 0.493 366 I N 1.031 121.794 120.570 0.322 0.000 2.404 366 I HA 0.207 4.371 4.170 -0.010 0.000 0.293 366 I C 0.004 176.212 176.117 0.152 0.000 0.992 366 I CA -0.743 60.701 61.300 0.240 0.000 1.149 366 I CB 1.175 39.306 38.000 0.218 0.000 1.315 366 I HN -0.048 nan 8.210 nan 0.000 0.446 367 T N 6.604 121.251 114.554 0.156 0.000 2.834 367 T HA 0.192 4.536 4.350 -0.010 0.000 0.298 367 T C 0.182 174.956 174.700 0.124 0.000 0.966 367 T CA -0.261 61.934 62.100 0.159 0.000 1.141 367 T CB 0.379 69.410 68.868 0.273 0.000 0.905 367 T HN 0.285 nan 8.240 nan 0.000 0.535 368 L N 3.833 125.077 121.223 0.035 0.000 2.410 368 L HA 0.470 4.804 4.340 -0.010 0.000 0.273 368 L C 1.227 178.006 176.870 -0.152 0.000 1.144 368 L CA 1.473 56.291 54.840 -0.037 0.000 0.863 368 L CB -0.118 41.904 42.059 -0.063 0.000 1.140 368 L HN 0.931 nan 8.230 nan 0.000 0.463 369 G N 2.909 111.636 108.800 -0.122 0.000 2.213 369 G HA2 -0.168 3.786 3.960 -0.010 0.000 0.226 369 G HA3 -0.168 3.786 3.960 -0.010 0.000 0.226 369 G C 0.391 175.274 174.900 -0.027 0.000 0.992 369 G CA 0.027 45.006 45.100 -0.201 0.000 0.632 369 G HN 1.158 nan 8.290 nan 0.000 0.511 370 A N 1.299 124.190 122.820 0.118 0.000 2.425 370 A HA 0.657 4.971 4.320 -0.010 0.000 0.249 370 A C -1.684 176.111 177.584 0.351 0.000 1.084 370 A CA -0.655 51.636 52.037 0.423 0.000 0.781 370 A CB 0.142 19.440 19.000 0.498 0.000 1.019 370 A HN 0.171 nan 8.150 nan 0.000 0.490 371 P HA 0.156 nan 4.420 nan 0.000 0.265 371 P C -0.794 176.634 177.300 0.214 0.000 1.193 371 P CA 0.180 63.367 63.100 0.145 0.000 0.765 371 P CB 0.393 32.000 31.700 -0.156 0.000 0.823 372 L N 4.818 126.157 121.223 0.193 0.000 2.482 372 L HA 0.429 4.763 4.340 -0.010 0.000 0.269 372 L C -1.290 175.748 176.870 0.280 0.000 0.967 372 L CA -0.757 54.244 54.840 0.268 0.000 0.851 372 L CB 0.896 43.085 42.059 0.217 0.000 1.242 372 L HN 0.291 nan 8.230 nan 0.000 0.404 373 F N 4.942 125.064 119.950 0.286 0.000 2.420 373 F HA 0.423 4.944 4.527 -0.010 0.000 0.352 373 F C -0.189 175.866 175.800 0.425 0.000 1.108 373 F CA -0.076 58.102 58.000 0.298 0.000 1.162 373 F CB 1.203 40.356 39.000 0.255 0.000 1.118 373 F HN 0.156 nan 8.300 nan 0.000 0.510 374 V N 6.073 125.977 119.914 -0.017 0.000 2.407 374 V HA 0.580 4.694 4.120 -0.010 0.000 0.291 374 V C -0.227 175.919 176.094 0.087 0.000 1.018 374 V CA -0.890 61.501 62.300 0.151 0.000 0.842 374 V CB 1.221 33.079 31.823 0.058 0.000 0.996 374 V HN 0.907 nan 8.190 nan 0.000 0.426 375 A N 3.703 126.803 122.820 0.466 0.000 2.260 375 A HA 0.793 5.107 4.320 -0.010 0.000 0.312 375 A C 0.090 177.837 177.584 0.272 0.000 1.321 375 A CA -0.084 52.214 52.037 0.435 0.000 0.928 375 A CB 1.056 20.511 19.000 0.758 0.000 1.158 375 A HN 0.811 nan 8.150 nan 0.000 0.542 376 T N 0.700 115.324 114.554 0.117 0.000 2.587 376 T HA 0.744 5.088 4.350 -0.010 0.000 0.282 376 T C -0.962 173.762 174.700 0.040 0.000 1.018 376 T CA 0.359 62.487 62.100 0.047 0.000 1.120 376 T CB 1.096 69.943 68.868 -0.035 0.000 1.538 376 T HN 1.527 nan 8.240 nan 0.000 0.480 377 A N 1.024 123.852 122.820 0.014 0.000 2.342 377 A HA 0.621 4.935 4.320 -0.010 0.000 0.323 377 A C -0.506 177.102 177.584 0.039 0.000 1.125 377 A CA -0.543 51.519 52.037 0.042 0.000 0.785 377 A CB 0.489 19.515 19.000 0.043 0.000 1.221 377 A HN 0.873 nan 8.150 nan 0.000 0.463 378 H N 4.468 123.535 119.070 -0.006 0.000 3.070 378 H HA 0.038 4.588 4.556 -0.010 0.000 0.313 378 H C -1.462 173.855 175.328 -0.019 0.000 0.997 378 H CA -0.668 55.384 56.048 0.007 0.000 1.438 378 H CB 1.175 30.941 29.762 0.008 0.000 1.455 378 H HN 0.389 nan 8.280 nan 0.000 0.575 379 P HA -0.160 nan 4.420 nan 0.000 0.223 379 P C 1.269 178.542 177.300 -0.045 0.000 1.144 379 P CA 1.430 64.454 63.100 -0.126 0.000 0.783 379 P CB 0.293 31.852 31.700 -0.236 0.000 0.771 380 V N -3.129 116.860 119.914 0.124 0.000 2.948 380 V HA 0.059 4.173 4.120 -0.010 0.000 0.234 380 V C 2.368 178.512 176.094 0.083 0.000 1.205 380 V CA 1.397 63.747 62.300 0.084 0.000 1.234 380 V CB -1.211 30.623 31.823 0.017 0.000 1.020 380 V HN 0.105 nan 8.190 nan 0.000 0.491 381 T N -3.050 111.565 114.554 0.102 0.000 3.035 381 T HA -0.007 4.337 4.350 -0.010 0.000 0.268 381 T C 1.510 176.215 174.700 0.007 0.000 1.109 381 T CA 0.882 62.945 62.100 -0.062 0.000 1.119 381 T CB -0.299 68.404 68.868 -0.274 0.000 0.900 381 T HN 0.459 nan 8.240 nan 0.000 0.503 382 R N 0.195 120.744 120.500 0.081 0.000 3.997 382 R HA -0.134 4.200 4.340 -0.010 0.000 0.431 382 R C 0.160 176.496 176.300 0.061 0.000 1.066 382 R CA 1.273 57.411 56.100 0.064 0.000 1.382 382 R CB -1.851 28.468 30.300 0.033 0.000 1.978 382 R HN 0.586 nan 8.270 nan 0.000 0.550 383 K N 0.575 121.005 120.400 0.050 0.000 2.234 383 K HA 0.328 4.642 4.320 -0.010 0.000 0.251 383 K C 0.562 177.215 176.600 0.088 0.000 1.011 383 K CA 0.534 56.851 56.287 0.051 0.000 0.889 383 K CB 0.262 32.770 32.500 0.013 0.000 1.011 383 K HN 0.242 nan 8.250 nan 0.000 0.505 384 A N 1.919 124.795 122.820 0.094 0.000 2.524 384 A HA 0.102 4.416 4.320 -0.010 0.000 0.250 384 A C -0.333 177.318 177.584 0.111 0.000 1.078 384 A CA 0.028 52.124 52.037 0.099 0.000 0.761 384 A CB -0.183 18.873 19.000 0.094 0.000 1.012 384 A HN 0.560 nan 8.150 nan 0.000 0.500 385 L N 4.620 125.887 121.223 0.073 0.000 2.337 385 L HA 0.327 4.661 4.340 -0.010 0.000 0.269 385 L C -1.150 175.697 176.870 -0.039 0.000 1.018 385 L CA -0.442 54.413 54.840 0.025 0.000 0.876 385 L CB 0.539 42.580 42.059 -0.031 0.000 1.236 385 L HN 0.715 nan 8.230 nan 0.000 0.436 386 N N 5.310 123.995 118.700 -0.025 0.000 2.443 386 N HA 0.537 5.271 4.740 -0.010 0.000 0.269 386 N C -0.930 174.364 175.510 -0.360 0.000 0.985 386 N CA -0.573 52.404 53.050 -0.122 0.000 0.921 386 N CB 2.186 40.761 38.487 0.146 0.000 1.195 386 N HN 0.442 nan 8.380 nan 0.000 0.492 387 R N 1.419 121.446 120.500 -0.788 0.000 2.548 387 R HA 0.286 4.620 4.340 -0.010 0.000 0.280 387 R C -1.006 174.798 176.300 -0.827 0.000 1.061 387 R CA -0.915 54.800 56.100 -0.641 0.000 0.915 387 R CB 2.218 32.277 30.300 -0.402 0.000 1.210 387 R HN 0.363 nan 8.270 nan 0.000 0.442 388 L N 5.680 126.612 121.223 -0.485 0.000 2.363 388 L HA 0.340 4.675 4.340 -0.010 0.000 0.286 388 L C 0.119 176.932 176.870 -0.096 0.000 1.106 388 L CA -0.014 54.711 54.840 -0.192 0.000 0.859 388 L CB -0.213 41.779 42.059 -0.112 0.000 1.223 388 L HN 0.586 nan 8.230 nan 0.000 0.446 389 I N 1.547 122.065 120.570 -0.087 0.000 3.062 389 I HA 0.589 4.753 4.170 -0.010 0.000 0.318 389 I C -0.431 175.715 176.117 0.048 0.000 1.026 389 I CA -0.880 60.399 61.300 -0.036 0.000 1.096 389 I CB 1.332 39.242 38.000 -0.151 0.000 1.348 389 I HN 0.281 nan 8.210 nan 0.000 0.543 390 M N 2.799 122.446 119.600 0.079 0.000 2.294 390 M HA 0.422 4.896 4.480 -0.010 0.000 0.335 390 M C -0.337 176.015 176.300 0.086 0.000 1.079 390 M CA -0.690 54.690 55.300 0.132 0.000 0.982 390 M CB 1.279 33.995 32.600 0.194 0.000 1.651 390 M HN 0.798 nan 8.290 nan 0.000 0.437 391 A N 3.627 126.512 122.820 0.108 0.000 2.807 391 A HA 0.383 4.697 4.320 -0.010 0.000 0.307 391 A C 0.571 178.180 177.584 0.042 0.000 1.532 391 A CA -0.122 51.964 52.037 0.082 0.000 1.215 391 A CB -0.220 18.851 19.000 0.118 0.000 1.127 391 A HN 0.903 nan 8.150 nan 0.000 0.543 392 Q N 0.428 120.238 119.800 0.015 0.000 2.149 392 Q HA 0.158 4.492 4.340 -0.010 0.000 0.221 392 Q C -0.739 175.234 176.000 -0.045 0.000 0.807 392 Q CA -0.064 55.724 55.803 -0.024 0.000 1.000 392 Q CB 0.873 29.595 28.738 -0.027 0.000 1.157 392 Q HN 0.779 nan 8.270 nan 0.000 0.487 393 D N -0.064 120.318 120.400 -0.029 0.000 2.596 393 D HA 0.364 4.998 4.640 -0.010 0.000 0.262 393 D C -1.006 175.253 176.300 -0.068 0.000 1.210 393 D CA -0.220 53.746 54.000 -0.056 0.000 0.873 393 D CB 2.021 42.803 40.800 -0.031 0.000 1.408 393 D HN 0.024 nan 8.370 nan 0.000 0.441 394 T N -1.763 112.721 114.554 -0.117 0.000 2.896 394 T HA 0.876 5.220 4.350 -0.010 0.000 0.297 394 T C -0.013 174.572 174.700 -0.190 0.000 1.108 394 T CA -0.869 61.154 62.100 -0.128 0.000 1.004 394 T CB 1.748 70.544 68.868 -0.120 0.000 1.159 394 T HN 0.417 nan 8.240 nan 0.000 0.499 395 G N -0.336 108.357 108.800 -0.177 0.000 2.619 395 G HA2 0.504 4.458 3.960 -0.010 0.000 0.296 395 G HA3 0.504 4.458 3.960 -0.010 0.000 0.296 395 G C 0.685 175.501 174.900 -0.141 0.000 1.334 395 G CA -0.237 44.742 45.100 -0.202 0.000 0.934 395 G HN 1.047 nan 8.290 nan 0.000 0.476 396 S N -0.450 115.165 115.700 -0.142 0.000 2.423 396 S HA 0.033 4.497 4.470 -0.010 0.000 0.231 396 S C 1.994 176.557 174.600 -0.062 0.000 1.014 396 S CA 1.502 59.645 58.200 -0.094 0.000 0.965 396 S CB 0.030 63.173 63.200 -0.094 0.000 0.785 396 S HN 1.234 nan 8.310 nan 0.000 0.495 397 A N 0.647 123.420 122.820 -0.079 0.000 2.345 397 A HA 0.478 4.792 4.320 -0.010 0.000 0.225 397 A C 0.447 178.017 177.584 -0.024 0.000 1.243 397 A CA -0.293 51.718 52.037 -0.043 0.000 0.875 397 A CB -0.086 18.882 19.000 -0.054 0.000 0.929 397 A HN 0.470 nan 8.150 nan 0.000 0.502 398 I N 1.463 122.014 120.570 -0.033 0.000 2.337 398 I HA 0.385 4.549 4.170 -0.010 0.000 0.285 398 I C -0.721 175.417 176.117 0.035 0.000 1.041 398 I CA -0.108 61.187 61.300 -0.010 0.000 1.199 398 I CB 0.506 38.480 38.000 -0.042 0.000 1.370 398 I HN 0.009 nan 8.210 nan 0.000 0.470 399 K N 3.956 124.395 120.400 0.064 0.000 2.464 399 K HA 0.814 5.128 4.320 -0.010 0.000 0.253 399 K C -0.196 176.477 176.600 0.121 0.000 0.933 399 K CA -0.645 55.719 56.287 0.129 0.000 0.801 399 K CB 3.037 35.613 32.500 0.127 0.000 1.271 399 K HN 0.787 nan 8.250 nan 0.000 0.430 400 G N 0.150 109.073 108.800 0.205 0.000 2.484 400 G HA2 0.105 4.059 3.960 -0.010 0.000 0.685 400 G HA3 0.105 4.059 3.960 -0.010 0.000 0.685 400 G C 0.452 175.271 174.900 -0.134 0.000 1.294 400 G CA -0.196 44.909 45.100 0.008 0.000 0.879 400 G HN 0.507 nan 8.290 nan 0.000 0.646 401 A N -0.425 122.004 122.820 -0.651 0.000 1.883 401 A HA 0.303 4.618 4.320 -0.010 0.000 0.217 401 A C 1.502 178.978 177.584 -0.180 0.000 1.186 401 A CA 2.447 54.130 52.037 -0.590 0.000 0.624 401 A CB -0.199 18.317 19.000 -0.807 0.000 0.822 401 A HN 1.774 nan 8.150 nan 0.000 0.444 402 V N 0.407 120.215 119.914 -0.177 0.000 2.257 402 V HA 0.591 4.705 4.120 -0.010 0.000 0.269 402 V C -0.268 175.786 176.094 -0.066 0.000 1.040 402 V CA -0.369 61.870 62.300 -0.103 0.000 0.813 402 V CB 0.072 31.809 31.823 -0.143 0.000 1.065 402 V HN 0.498 nan 8.190 nan 0.000 0.457 403 R N 3.492 123.987 120.500 -0.008 0.000 2.585 403 R HA 0.620 4.954 4.340 -0.010 0.000 0.288 403 R C -2.082 174.247 176.300 0.048 0.000 1.194 403 R CA -0.185 55.923 56.100 0.012 0.000 1.006 403 R CB 1.792 32.103 30.300 0.018 0.000 1.229 403 R HN 0.342 nan 8.270 nan 0.000 0.412 404 V N 3.452 123.400 119.914 0.056 0.000 2.531 404 V HA 0.407 4.521 4.120 -0.010 0.000 0.301 404 V C -0.808 175.361 176.094 0.125 0.000 1.034 404 V CA -0.868 61.488 62.300 0.093 0.000 0.865 404 V CB 1.979 33.870 31.823 0.114 0.000 0.995 404 V HN 0.661 nan 8.190 nan 0.000 0.424 405 D N 2.795 123.278 120.400 0.139 0.000 2.359 405 D HA 0.241 4.875 4.640 -0.010 0.000 0.230 405 D C -0.818 175.735 176.300 0.421 0.000 1.118 405 D CA -0.107 54.035 54.000 0.237 0.000 0.844 405 D CB 0.705 41.527 40.800 0.036 0.000 1.059 405 D HN 0.513 nan 8.370 nan 0.000 0.493 406 Y N 4.595 125.017 120.300 0.203 0.000 2.404 406 Y HA 0.257 4.802 4.550 -0.009 0.000 0.344 406 Y C -0.849 174.943 175.900 -0.181 0.000 0.995 406 Y CA -0.860 57.199 58.100 -0.069 0.000 1.201 406 Y CB 0.273 38.559 38.460 -0.290 0.000 1.151 406 Y HN 0.252 nan 8.280 nan 0.000 0.517 407 F N 7.226 126.711 119.950 -0.775 0.000 2.444 407 F HA 0.167 4.690 4.527 -0.007 0.000 0.360 407 F C -0.342 175.045 175.800 -0.689 0.000 1.106 407 F CA -0.910 56.539 58.000 -0.917 0.000 1.170 407 F CB 0.365 38.834 39.000 -0.885 0.000 1.113 407 F HN 0.745 nan 8.300 nan 0.000 0.521 408 W N 4.753 125.533 121.300 -0.867 0.000 3.003 408 W HA 0.347 5.001 4.660 -0.009 0.000 0.257 408 W C 1.268 177.349 176.519 -0.730 0.000 1.308 408 W CA 0.999 58.005 57.345 -0.564 0.000 1.529 408 W CB -0.203 29.102 29.460 -0.258 0.000 1.115 408 W HN 0.967 nan 8.180 nan 0.000 0.659 409 G N 0.096 108.147 108.800 -1.248 0.000 2.447 409 G HA2 -0.213 3.741 3.960 -0.010 0.000 0.220 409 G HA3 -0.213 3.741 3.960 -0.010 0.000 0.220 409 G C -1.295 173.488 174.900 -0.196 0.000 1.261 409 G CA -0.568 44.141 45.100 -0.652 0.000 1.000 409 G HN 0.317 nan 8.290 nan 0.000 0.515 410 Y N 0.429 120.700 120.300 -0.048 0.000 2.457 410 Y HA 0.718 5.262 4.550 -0.009 0.000 0.333 410 Y C 0.722 176.660 175.900 0.063 0.000 1.119 410 Y CA 0.291 58.416 58.100 0.043 0.000 1.143 410 Y CB 1.802 40.255 38.460 -0.012 0.000 1.230 410 Y HN 2.710 nan 8.280 nan 0.000 0.469 411 G N 2.949 111.852 108.800 0.171 0.000 2.592 411 G HA2 -0.223 3.731 3.960 -0.010 0.000 0.684 411 G HA3 -0.223 3.731 3.960 -0.010 0.000 0.684 411 G C -0.525 174.405 174.900 0.050 0.000 1.291 411 G CA -0.120 44.997 45.100 0.028 0.000 0.891 411 G HN 0.648 nan 8.290 nan 0.000 0.544 412 D N 0.130 120.524 120.400 -0.010 0.000 2.144 412 D HA 0.036 4.670 4.640 -0.010 0.000 0.200 412 D C 2.333 178.526 176.300 -0.178 0.000 0.978 412 D CA 1.798 55.762 54.000 -0.060 0.000 0.833 412 D CB -0.033 40.746 40.800 -0.033 0.000 0.961 412 D HN 0.532 nan 8.370 nan 0.000 0.470 413 E N 0.875 120.968 120.200 -0.179 0.000 2.047 413 E HA -0.043 4.301 4.350 -0.010 0.000 0.191 413 E C 2.071 178.481 176.600 -0.316 0.000 0.987 413 E CA 1.184 57.452 56.400 -0.220 0.000 0.799 413 E CB -0.472 29.122 29.700 -0.176 0.000 0.752 413 E HN 0.210 nan 8.360 nan 0.000 0.449 414 A N 0.786 123.438 122.820 -0.281 0.000 1.948 414 A HA -0.141 4.173 4.320 -0.010 0.000 0.220 414 A C 2.411 179.651 177.584 -0.572 0.000 1.177 414 A CA 1.943 53.805 52.037 -0.292 0.000 0.636 414 A CB -1.334 17.614 19.000 -0.086 0.000 0.815 414 A HN 0.350 nan 8.150 nan 0.000 0.449 415 G N -0.544 107.734 108.800 -0.870 0.000 2.433 415 G HA2 -0.217 3.737 3.960 -0.010 0.000 0.216 415 G HA3 -0.217 3.737 3.960 -0.010 0.000 0.216 415 G C 1.390 175.859 174.900 -0.718 0.000 1.186 415 G CA 1.050 45.280 45.100 -1.450 0.000 0.779 415 G HN 0.625 nan 8.290 nan 0.000 0.543 416 E N 0.098 120.009 120.200 -0.482 0.000 2.070 416 E HA -0.129 4.215 4.350 -0.010 0.000 0.197 416 E C 2.579 178.931 176.600 -0.415 0.000 1.004 416 E CA 1.010 57.197 56.400 -0.356 0.000 0.805 416 E CB -0.261 29.270 29.700 -0.281 0.000 0.744 416 E HN 0.405 nan 8.360 nan 0.000 0.451 417 L N 0.394 121.257 121.223 -0.600 0.000 2.012 417 L HA -0.238 4.096 4.340 -0.010 0.000 0.210 417 L C 2.554 178.993 176.870 -0.719 0.000 1.073 417 L CA 1.180 55.475 54.840 -0.908 0.000 0.748 417 L CB -0.560 40.456 42.059 -1.737 0.000 0.891 417 L HN 0.176 nan 8.230 nan 0.000 0.431 418 A N 0.382 122.891 122.820 -0.517 0.000 1.851 418 A HA -0.173 4.141 4.320 -0.010 0.000 0.216 418 A C 2.400 179.992 177.584 0.013 0.000 1.195 418 A CA 1.947 53.967 52.037 -0.030 0.000 0.622 418 A CB -1.496 17.595 19.000 0.152 0.000 0.831 418 A HN 0.448 nan 8.150 nan 0.000 0.444 419 G N -0.879 107.881 108.800 -0.067 0.000 2.470 419 G HA2 -0.181 3.773 3.960 -0.010 0.000 0.220 419 G HA3 -0.181 3.773 3.960 -0.010 0.000 0.220 419 G C 1.528 176.411 174.900 -0.029 0.000 1.121 419 G CA 0.970 46.062 45.100 -0.012 0.000 0.766 419 G HN 0.567 nan 8.290 nan 0.000 0.553 420 K N -0.366 119.978 120.400 -0.093 0.000 2.426 420 K HA 0.065 4.379 4.320 -0.010 0.000 0.193 420 K C 0.981 177.551 176.600 -0.050 0.000 1.028 420 K CA -0.144 56.093 56.287 -0.084 0.000 1.047 420 K CB 0.286 32.705 32.500 -0.136 0.000 0.821 420 K HN 0.321 nan 8.250 nan 0.000 0.513 421 Q N 2.136 121.929 119.800 -0.013 0.000 2.361 421 Q HA 0.026 4.360 4.340 -0.010 0.000 0.250 421 Q C -1.375 174.659 176.000 0.057 0.000 1.023 421 Q CA -0.099 55.730 55.803 0.043 0.000 0.915 421 Q CB 0.289 29.126 28.738 0.165 0.000 1.238 421 Q HN -0.086 nan 8.270 nan 0.000 0.451 422 K N 1.258 121.675 120.400 0.028 0.000 2.896 422 K HA 0.316 4.630 4.320 -0.010 0.000 0.228 422 K C -1.352 175.251 176.600 0.005 0.000 1.151 422 K CA -0.612 55.690 56.287 0.025 0.000 1.035 422 K CB 0.679 33.194 32.500 0.025 0.000 1.263 422 K HN 0.429 nan 8.250 nan 0.000 0.574 423 T N -1.915 112.636 114.554 -0.005 0.000 2.906 423 T HA 0.492 4.836 4.350 -0.010 0.000 0.295 423 T C -0.086 174.580 174.700 -0.056 0.000 1.061 423 T CA -0.789 61.296 62.100 -0.024 0.000 1.000 423 T CB 1.556 70.410 68.868 -0.023 0.000 1.103 423 T HN 0.207 nan 8.240 nan 0.000 0.486 424 T N 1.715 116.222 114.554 -0.078 0.000 2.930 424 T HA 0.561 4.905 4.350 -0.010 0.000 0.306 424 T C 0.584 175.154 174.700 -0.216 0.000 1.045 424 T CA 0.111 62.114 62.100 -0.162 0.000 1.134 424 T CB 0.327 69.098 68.868 -0.161 0.000 0.961 424 T HN 1.073 nan 8.240 nan 0.000 0.545 425 G N 1.098 109.688 108.800 -0.352 0.000 2.692 425 G HA2 0.616 4.570 3.960 -0.010 0.000 0.291 425 G HA3 0.616 4.570 3.960 -0.010 0.000 0.291 425 G C -2.159 172.400 174.900 -0.569 0.000 1.423 425 G CA -0.758 44.145 45.100 -0.327 0.000 0.843 425 G HN 0.592 nan 8.290 nan 0.000 0.486 426 Y N -0.609 119.702 120.300 0.019 0.000 2.446 426 Y HA 0.637 5.181 4.550 -0.010 0.000 0.345 426 Y C 0.364 176.203 175.900 -0.103 0.000 0.984 426 Y CA -0.934 57.084 58.100 -0.137 0.000 1.058 426 Y CB 2.695 41.038 38.460 -0.194 0.000 1.220 426 Y HN 0.547 nan 8.280 nan 0.000 0.455 427 V N -0.985 118.834 119.914 -0.159 0.000 2.876 427 V HA 0.632 4.746 4.120 -0.010 0.000 0.312 427 V C -1.627 174.437 176.094 -0.050 0.000 1.085 427 V CA -1.081 61.265 62.300 0.077 0.000 0.945 427 V CB 2.263 34.164 31.823 0.129 0.000 1.017 427 V HN 0.832 nan 8.190 nan 0.000 0.428 428 W N 2.349 123.819 121.300 0.284 0.000 2.839 428 W HA 0.522 5.176 4.660 -0.011 0.000 0.334 428 W C -0.562 176.133 176.519 0.293 0.000 1.064 428 W CA -0.437 57.064 57.345 0.260 0.000 1.236 428 W CB 2.361 31.932 29.460 0.186 0.000 1.405 428 W HN 0.787 nan 8.180 nan 0.000 0.478 429 Q N 2.420 122.532 119.800 0.520 0.000 2.278 429 Q HA 0.422 4.756 4.340 -0.010 0.000 0.257 429 Q C -1.339 174.954 176.000 0.489 0.000 0.928 429 Q CA -0.625 55.450 55.803 0.455 0.000 0.932 429 Q CB 1.236 30.212 28.738 0.397 0.000 1.221 429 Q HN 0.368 nan 8.270 nan 0.000 0.434 430 L N 4.975 126.458 121.223 0.433 0.000 2.282 430 L HA 0.494 4.828 4.340 -0.010 0.000 0.288 430 L C -0.725 176.498 176.870 0.588 0.000 1.033 430 L CA 0.067 55.177 54.840 0.451 0.000 0.807 430 L CB 1.322 43.556 42.059 0.291 0.000 1.209 430 L HN 0.617 nan 8.230 nan 0.000 0.423 431 L N 4.420 125.987 121.223 0.573 0.000 2.388 431 L HA 0.580 4.914 4.340 -0.010 0.000 0.264 431 L C -2.315 174.606 176.870 0.085 0.000 0.998 431 L CA -2.078 52.959 54.840 0.329 0.000 0.817 431 L CB 2.372 44.519 42.059 0.147 0.000 1.338 431 L HN 0.328 nan 8.230 nan 0.000 0.414 432 P HA -0.058 nan 4.420 nan 0.000 0.261 432 P C -0.980 176.165 177.300 -0.259 0.000 1.173 432 P CA -0.008 62.729 63.100 -0.604 0.000 0.760 432 P CB 0.102 31.390 31.700 -0.688 0.000 0.783 433 N N 2.970 121.555 118.700 -0.192 0.000 2.217 433 N HA 0.022 4.756 4.740 -0.010 0.000 0.268 433 N C 1.713 177.187 175.510 -0.060 0.000 1.290 433 N CA 1.885 54.891 53.050 -0.073 0.000 0.831 433 N CB -0.268 38.160 38.487 -0.098 0.000 1.057 433 N HN 0.767 nan 8.380 nan 0.000 0.481 434 G N 1.548 110.357 108.800 0.014 0.000 2.308 434 G HA2 -0.281 3.673 3.960 -0.010 0.000 0.221 434 G HA3 -0.281 3.673 3.960 -0.010 0.000 0.221 434 G C 0.225 175.129 174.900 0.008 0.000 1.032 434 G CA 0.074 45.181 45.100 0.011 0.000 0.623 434 G HN 0.590 nan 8.290 nan 0.000 0.506 435 M N 2.119 121.694 119.600 -0.042 0.000 2.162 435 M HA 0.486 4.960 4.480 -0.010 0.000 0.356 435 M C 0.136 176.376 176.300 -0.100 0.000 1.303 435 M CA -0.088 55.149 55.300 -0.104 0.000 1.116 435 M CB 0.418 32.878 32.600 -0.234 0.000 1.632 435 M HN 0.138 nan 8.290 nan 0.000 0.469 436 K N 6.179 126.461 120.400 -0.196 0.000 2.098 436 K HA 0.534 4.848 4.320 -0.010 0.000 0.261 436 K C -2.375 173.843 176.600 -0.636 0.000 0.987 436 K CA -1.564 54.432 56.287 -0.484 0.000 0.916 436 K CB 0.832 33.135 32.500 -0.328 0.000 1.039 436 K HN 0.493 nan 8.250 nan 0.000 0.455 437 P HA 0.066 nan 4.420 nan 0.000 0.272 437 P C -1.139 175.755 177.300 -0.676 0.000 1.240 437 P CA -0.056 62.474 63.100 -0.950 0.000 0.791 437 P CB 0.776 31.511 31.700 -1.607 0.000 0.978 438 E N 0.444 120.377 120.200 -0.444 0.000 2.335 438 E HA 0.193 4.537 4.350 -0.010 0.000 0.280 438 E C -1.650 174.970 176.600 0.032 0.000 0.918 438 E CA -0.808 55.495 56.400 -0.162 0.000 0.765 438 E CB 1.540 31.172 29.700 -0.114 0.000 1.218 438 E HN 0.450 nan 8.360 nan 0.000 0.425 439 Y N 4.338 124.665 120.300 0.046 0.000 2.402 439 Y HA 0.286 4.832 4.550 -0.007 0.000 0.333 439 Y C -0.392 175.492 175.900 -0.027 0.000 1.076 439 Y CA -0.143 57.985 58.100 0.046 0.000 1.299 439 Y CB 0.561 39.081 38.460 0.099 0.000 1.197 439 Y HN 0.392 nan 8.280 nan 0.000 0.517 440 R N 8.705 128.897 120.500 -0.514 0.000 2.402 440 R HA 0.276 4.610 4.340 -0.010 0.000 0.290 440 R C -2.476 173.520 176.300 -0.506 0.000 1.321 440 R CA -1.895 53.957 56.100 -0.413 0.000 1.283 440 R CB 0.618 30.813 30.300 -0.176 0.000 1.111 440 R HN 0.560 nan 8.270 nan 0.000 0.578 441 P HA 0.000 nan 4.420 nan 0.000 0.216 441 P CA 0.000 62.764 63.100 -0.560 0.000 0.800 441 P CB 0.000 31.450 31.700 -0.417 0.000 0.726