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 3eo1_1_E DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGSSVKV ScKASGYTFS SNVISWVRQA PGQGLEWMGG DATA SEQUENCE VIPIVDIANY AQRFKGRVTI TADESTSTTY MELSSLRSED TAVYYcASTL DATA SEQUENCE GLVLDAMDYW GQGTLVTVSS ASTKGPSVFP LAPCXXXXSE STAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTKT DATA SEQUENCE YTcNVDHKPS NTKVDKRVES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.105 176.000 0.175 0.000 1.003 1 Q CA 0.000 55.919 55.803 0.193 0.000 1.022 1 Q CB 0.000 28.815 28.738 0.128 0.000 1.108 2 V N 2.789 122.830 119.914 0.211 0.000 2.555 2 V HA 0.230 4.350 4.120 0.000 0.000 0.286 2 V C 0.116 176.282 176.094 0.120 0.000 1.044 2 V CA 0.199 62.492 62.300 -0.012 0.000 1.026 2 V CB 1.330 32.905 31.823 -0.414 0.000 0.981 2 V HN 0.248 nan 8.190 nan 0.000 0.480 3 Q N 4.342 124.156 119.800 0.022 0.000 2.297 3 Q HA 0.690 5.030 4.340 0.000 0.000 0.268 3 Q C -1.018 174.998 176.000 0.027 0.000 1.045 3 Q CA -0.635 55.207 55.803 0.065 0.000 0.861 3 Q CB 2.844 31.604 28.738 0.035 0.000 1.344 3 Q HN 0.586 nan 8.270 nan 0.000 0.452 4 L N 0.992 122.254 121.223 0.064 0.000 2.406 4 L HA 0.563 4.904 4.340 0.000 0.000 0.272 4 L C -0.957 175.945 176.870 0.053 0.000 0.980 4 L CA -0.901 53.962 54.840 0.039 0.000 0.831 4 L CB 2.164 44.252 42.059 0.049 0.000 1.253 4 L HN 0.205 nan 8.230 nan 0.000 0.406 5 V N 3.284 123.219 119.914 0.034 0.000 2.444 5 V HA 0.383 4.503 4.120 0.000 0.000 0.294 5 V C -0.157 175.979 176.094 0.069 0.000 1.022 5 V CA -0.587 61.743 62.300 0.049 0.000 0.850 5 V CB 1.843 33.682 31.823 0.027 0.000 0.992 5 V HN 0.753 nan 8.190 nan 0.000 0.426 6 Q N 1.749 121.605 119.800 0.093 0.000 2.185 6 Q HA 0.569 4.909 4.340 0.000 0.000 0.225 6 Q C 0.375 176.424 176.000 0.082 0.000 0.983 6 Q CA -0.595 55.285 55.803 0.129 0.000 0.950 6 Q CB 1.354 30.195 28.738 0.172 0.000 1.176 6 Q HN 0.864 nan 8.270 nan 0.000 0.510 7 S N -0.644 115.101 115.700 0.075 0.000 2.645 7 S HA 0.476 4.946 4.470 0.000 0.000 0.266 7 S C 0.516 175.118 174.600 0.002 0.000 1.258 7 S CA -0.575 57.637 58.200 0.020 0.000 0.990 7 S CB 0.553 63.743 63.200 -0.016 0.000 0.967 7 S HN 0.712 nan 8.310 nan 0.000 0.556 8 G N -0.190 108.598 108.800 -0.019 0.000 2.690 8 G HA2 0.457 4.417 3.960 0.000 0.000 0.239 8 G HA3 0.457 4.417 3.960 0.000 0.000 0.239 8 G C 0.251 175.126 174.900 -0.041 0.000 1.233 8 G CA -0.284 44.799 45.100 -0.029 0.000 0.847 8 G HN 1.192 nan 8.290 nan 0.000 0.588 9 A N 0.452 123.244 122.820 -0.047 0.000 2.386 9 A HA 0.603 4.923 4.320 0.000 0.000 0.248 9 A C 0.303 177.845 177.584 -0.071 0.000 1.082 9 A CA -0.053 51.949 52.037 -0.059 0.000 0.789 9 A CB 0.476 19.440 19.000 -0.060 0.000 1.025 9 A HN 0.703 nan 8.150 nan 0.000 0.490 10 E N -0.531 119.620 120.200 -0.082 0.000 2.393 10 E HA 0.569 4.920 4.350 0.000 0.000 0.273 10 E C -1.678 174.880 176.600 -0.070 0.000 0.918 10 E CA -0.792 55.561 56.400 -0.079 0.000 0.773 10 E CB 2.441 32.085 29.700 -0.094 0.000 1.275 10 E HN 0.354 nan 8.360 nan 0.000 0.451 11 V N 2.255 122.143 119.914 -0.044 0.000 2.487 11 V HA 0.520 4.640 4.120 0.000 0.000 0.298 11 V C -0.426 175.682 176.094 0.024 0.000 1.028 11 V CA -0.752 61.548 62.300 -0.001 0.000 0.860 11 V CB 1.538 33.368 31.823 0.012 0.000 0.991 11 V HN 0.490 nan 8.190 nan 0.000 0.427 12 K N 2.818 123.239 120.400 0.034 0.000 2.508 12 K HA 0.546 4.867 4.320 0.000 0.000 0.260 12 K C -0.901 175.718 176.600 0.032 0.000 0.949 12 K CA -0.909 55.388 56.287 0.017 0.000 0.834 12 K CB 2.931 35.413 32.500 -0.030 0.000 1.365 12 K HN 0.554 nan 8.250 nan 0.000 0.437 13 K N 1.828 122.237 120.400 0.015 0.000 2.237 13 K HA 0.255 4.575 4.320 0.000 0.000 0.270 13 K C -2.294 174.303 176.600 -0.005 0.000 1.015 13 K CA -1.561 54.729 56.287 0.004 0.000 0.949 13 K CB 0.059 32.554 32.500 -0.008 0.000 0.976 13 K HN 0.199 nan 8.250 nan 0.000 0.472 14 P HA -0.125 nan 4.420 nan 0.000 0.267 14 P C 0.048 177.341 177.300 -0.011 0.000 1.195 14 P CA 0.832 63.928 63.100 -0.006 0.000 0.773 14 P CB 0.300 31.995 31.700 -0.007 0.000 0.837 15 G N 0.756 109.549 108.800 -0.010 0.000 2.338 15 G HA2 -0.097 3.863 3.960 0.000 0.000 0.296 15 G HA3 -0.097 3.863 3.960 0.000 0.000 0.296 15 G C 0.117 175.003 174.900 -0.022 0.000 1.040 15 G CA 0.355 45.447 45.100 -0.014 0.000 1.004 15 G HN 0.806 nan 8.290 nan 0.000 0.509 16 S N -1.785 113.897 115.700 -0.030 0.000 2.732 16 S HA 0.887 5.357 4.470 0.000 0.000 0.293 16 S C -0.252 174.314 174.600 -0.058 0.000 1.159 16 S CA 0.201 58.377 58.200 -0.040 0.000 0.847 16 S CB 2.140 65.317 63.200 -0.038 0.000 1.169 16 S HN 1.757 nan 8.310 nan 0.000 0.501 17 S N 0.183 115.841 115.700 -0.069 0.000 2.596 17 S HA 0.662 5.132 4.470 0.000 0.000 0.318 17 S C -0.627 173.902 174.600 -0.118 0.000 1.097 17 S CA -0.702 57.442 58.200 -0.093 0.000 1.080 17 S CB 0.891 64.041 63.200 -0.082 0.000 0.991 17 S HN 1.197 nan 8.310 nan 0.000 0.471 18 V N 2.686 122.504 119.914 -0.160 0.000 2.617 18 V HA 0.670 4.790 4.120 0.000 0.000 0.298 18 V C -0.436 175.525 176.094 -0.222 0.000 1.048 18 V CA -0.722 61.461 62.300 -0.195 0.000 0.964 18 V CB 1.648 33.318 31.823 -0.255 0.000 1.004 18 V HN 1.031 nan 8.190 nan 0.000 0.466 19 K N 5.178 125.449 120.400 -0.215 0.000 2.646 19 K HA 0.516 4.836 4.320 0.000 0.000 0.210 19 K C -1.328 175.132 176.600 -0.233 0.000 1.020 19 K CA -0.494 55.658 56.287 -0.225 0.000 1.040 19 K CB 1.293 33.669 32.500 -0.205 0.000 1.253 19 K HN 0.609 nan 8.250 nan 0.000 0.532 20 V N 2.251 122.011 119.914 -0.256 0.000 2.834 20 V HA 0.288 4.409 4.120 0.000 0.000 0.301 20 V C 0.471 176.549 176.094 -0.026 0.000 1.066 20 V CA -0.297 61.903 62.300 -0.166 0.000 1.052 20 V CB 1.351 33.053 31.823 -0.201 0.000 1.021 20 V HN 0.857 nan 8.190 nan 0.000 0.480 21 S N 2.355 118.139 115.700 0.140 0.000 2.745 21 S HA 0.753 5.223 4.470 0.000 0.000 0.306 21 S C -0.863 174.003 174.600 0.443 0.000 1.137 21 S CA -0.721 57.698 58.200 0.364 0.000 0.900 21 S CB 2.005 65.341 63.200 0.226 0.000 1.176 21 S HN 0.868 nan 8.310 nan 0.000 0.520 22 c N 0.679 119.508 118.600 0.382 0.000 2.701 22 c HA 0.769 5.339 4.570 0.000 0.000 0.336 22 c C -1.367 172.764 174.090 0.068 0.000 1.123 22 c CA -0.499 55.950 56.329 0.198 0.000 1.326 22 c CB 1.224 43.803 42.510 0.114 0.000 1.833 22 c HN 1.068 nan 8.230 nan 0.000 0.473 23 K N 3.636 124.043 120.400 0.011 0.000 2.334 23 K HA 0.703 5.024 4.320 0.000 0.000 0.265 23 K C -0.170 176.362 176.600 -0.113 0.000 1.039 23 K CA -0.062 56.183 56.287 -0.070 0.000 0.920 23 K CB 1.061 33.538 32.500 -0.038 0.000 1.160 23 K HN 0.793 nan 8.250 nan 0.000 0.451 24 A N 3.730 126.418 122.820 -0.219 0.000 2.457 24 A HA 0.206 4.526 4.320 0.000 0.000 0.298 24 A C -0.299 177.157 177.584 -0.214 0.000 1.288 24 A CA -0.275 51.655 52.037 -0.179 0.000 0.956 24 A CB -0.136 18.767 19.000 -0.162 0.000 1.135 24 A HN 0.716 nan 8.150 nan 0.000 0.535 25 S N 2.537 118.130 115.700 -0.178 0.000 2.507 25 S HA 0.426 4.896 4.470 0.000 0.000 0.299 25 S C 1.244 175.633 174.600 -0.351 0.000 1.214 25 S CA 0.855 58.936 58.200 -0.199 0.000 1.137 25 S CB -0.546 62.570 63.200 -0.140 0.000 1.009 25 S HN 2.063 nan 8.310 nan 0.000 0.512 26 G N 3.746 112.367 108.800 -0.298 0.000 2.512 26 G HA2 -0.325 3.635 3.960 0.000 0.000 0.240 26 G HA3 -0.325 3.635 3.960 0.000 0.000 0.240 26 G C 0.358 175.076 174.900 -0.304 0.000 1.246 26 G CA 0.297 45.180 45.100 -0.361 0.000 0.919 26 G HN 0.797 nan 8.290 nan 0.000 0.577 27 Y N -0.043 120.260 120.300 0.005 0.000 2.165 27 Y HA 0.135 4.685 4.550 0.000 0.000 0.286 27 Y C 2.555 178.479 175.900 0.041 0.000 1.155 27 Y CA 1.786 59.899 58.100 0.022 0.000 1.164 27 Y CB -1.305 37.159 38.460 0.006 0.000 0.978 27 Y HN 0.853 nan 8.280 nan 0.000 0.513 28 T N -2.253 112.364 114.554 0.104 0.000 3.945 28 T HA 0.169 4.520 4.350 0.000 0.000 0.306 28 T C 0.113 174.865 174.700 0.087 0.000 1.475 28 T CA -0.457 61.704 62.100 0.103 0.000 1.177 28 T CB -0.790 68.108 68.868 0.049 0.000 1.272 28 T HN 0.407 nan 8.240 nan 0.000 0.930 29 F N 1.773 121.688 119.950 -0.058 0.000 2.480 29 F HA 0.282 4.809 4.527 0.000 0.000 0.280 29 F C 2.142 177.912 175.800 -0.050 0.000 1.002 29 F CA -0.069 57.889 58.000 -0.070 0.000 1.325 29 F CB -0.240 38.721 39.000 -0.065 0.000 1.134 29 F HN 0.365 nan 8.300 nan 0.000 0.646 30 S N 0.364 115.982 115.700 -0.138 0.000 2.356 30 S HA -0.178 4.292 4.470 0.000 0.000 0.223 30 S C 1.996 176.492 174.600 -0.173 0.000 1.032 30 S CA 1.615 59.677 58.200 -0.230 0.000 1.005 30 S CB -0.856 62.297 63.200 -0.079 0.000 0.867 30 S HN 0.533 nan 8.310 nan 0.000 0.449 31 S N 1.242 116.890 115.700 -0.087 0.000 2.584 31 S HA 0.056 4.527 4.470 0.000 0.000 0.240 31 S C 0.222 174.767 174.600 -0.092 0.000 0.975 31 S CA 0.095 58.253 58.200 -0.069 0.000 0.949 31 S CB -0.552 62.630 63.200 -0.029 0.000 0.761 31 S HN 0.467 nan 8.310 nan 0.000 0.536 32 N N -0.263 118.351 118.700 -0.143 0.000 2.265 32 N HA 0.566 5.306 4.740 0.000 0.000 0.300 32 N C -1.772 173.623 175.510 -0.191 0.000 1.148 32 N CA -0.959 52.006 53.050 -0.142 0.000 0.772 32 N CB 2.310 40.727 38.487 -0.117 0.000 1.434 32 N HN -0.058 nan 8.380 nan 0.000 0.481 33 V N 2.435 122.270 119.914 -0.133 0.000 2.435 33 V HA 0.423 4.543 4.120 0.000 0.000 0.290 33 V C -0.250 175.780 176.094 -0.107 0.000 1.030 33 V CA -0.708 61.521 62.300 -0.118 0.000 0.881 33 V CB 1.262 33.046 31.823 -0.065 0.000 0.983 33 V HN 0.525 nan 8.190 nan 0.000 0.445 34 I N 3.365 123.873 120.570 -0.103 0.000 2.330 34 I HA 0.457 4.627 4.170 0.000 0.000 0.289 34 I C 0.421 176.468 176.117 -0.117 0.000 1.001 34 I CA 0.217 61.437 61.300 -0.134 0.000 1.193 34 I CB 1.063 39.005 38.000 -0.096 0.000 1.345 34 I HN 0.547 nan 8.210 nan 0.000 0.461 35 S N 4.961 120.551 115.700 -0.183 0.000 2.690 35 S HA 0.630 5.100 4.470 0.000 0.000 0.291 35 S C -1.323 173.090 174.600 -0.312 0.000 1.138 35 S CA -0.418 57.749 58.200 -0.055 0.000 1.013 35 S CB 1.363 64.651 63.200 0.146 0.000 1.053 35 S HN 0.488 nan 8.310 nan 0.000 0.539 36 W N 1.144 122.386 121.300 -0.097 0.000 2.619 36 W HA 0.610 5.270 4.660 0.000 0.000 0.327 36 W C -1.235 175.211 176.519 -0.121 0.000 1.027 36 W CA -0.488 56.799 57.345 -0.098 0.000 1.233 36 W CB 1.320 30.715 29.460 -0.107 0.000 1.370 36 W HN 0.255 nan 8.180 nan 0.000 0.453 37 V N 4.616 124.668 119.914 0.230 0.000 2.604 37 V HA 0.623 4.743 4.120 0.000 0.000 0.305 37 V C -0.213 176.044 176.094 0.271 0.000 1.043 37 V CA -1.255 61.206 62.300 0.268 0.000 0.888 37 V CB 1.852 33.929 31.823 0.424 0.000 0.995 37 V HN 0.546 nan 8.190 nan 0.000 0.429 38 R N 3.303 123.836 120.500 0.055 0.000 2.670 38 R HA 0.775 5.115 4.340 0.000 0.000 0.289 38 R C -0.983 175.325 176.300 0.013 0.000 0.965 38 R CA -0.849 55.153 56.100 -0.163 0.000 0.899 38 R CB 2.212 31.992 30.300 -0.867 0.000 1.173 38 R HN 0.654 nan 8.270 nan 0.000 0.456 39 Q N 2.327 122.168 119.800 0.069 0.000 2.327 39 Q HA 0.502 4.842 4.340 0.000 0.000 0.270 39 Q C -1.173 174.865 176.000 0.064 0.000 1.022 39 Q CA -0.660 55.214 55.803 0.118 0.000 0.773 39 Q CB 2.092 30.972 28.738 0.237 0.000 1.251 39 Q HN 0.841 nan 8.270 nan 0.000 0.457 40 A N 5.157 128.014 122.820 0.062 0.000 2.371 40 A HA 0.483 4.803 4.320 0.000 0.000 0.257 40 A C -2.316 175.311 177.584 0.072 0.000 1.089 40 A CA -1.331 50.747 52.037 0.069 0.000 0.794 40 A CB -0.061 18.985 19.000 0.076 0.000 1.029 40 A HN 0.612 nan 8.150 nan 0.000 0.488 41 P HA 0.075 nan 4.420 nan 0.000 0.257 41 P C 1.088 178.423 177.300 0.058 0.000 1.162 41 P CA 2.253 65.390 63.100 0.062 0.000 0.762 41 P CB 0.256 31.996 31.700 0.068 0.000 0.753 42 G N 1.575 110.404 108.800 0.049 0.000 2.186 42 G HA2 -0.265 3.695 3.960 0.000 0.000 0.266 42 G HA3 -0.265 3.695 3.960 0.000 0.000 0.266 42 G C 0.367 175.294 174.900 0.045 0.000 0.982 42 G CA 0.160 45.285 45.100 0.043 0.000 0.670 42 G HN 0.512 nan 8.290 nan 0.000 0.533 43 Q N -0.344 119.488 119.800 0.053 0.000 2.633 43 Q HA 0.672 5.012 4.340 0.000 0.000 0.208 43 Q C 1.059 177.093 176.000 0.056 0.000 1.010 43 Q CA 0.008 55.844 55.803 0.055 0.000 0.982 43 Q CB 0.278 29.054 28.738 0.065 0.000 1.334 43 Q HN 0.411 nan 8.270 nan 0.000 0.508 44 G N -0.297 108.541 108.800 0.062 0.000 2.531 44 G HA2 0.562 4.522 3.960 0.000 0.000 0.281 44 G HA3 0.562 4.522 3.960 0.000 0.000 0.281 44 G C -0.814 174.140 174.900 0.089 0.000 1.382 44 G CA -0.679 44.460 45.100 0.065 0.000 1.045 44 G HN 0.268 nan 8.290 nan 0.000 0.533 45 L N 0.339 121.623 121.223 0.102 0.000 2.275 45 L HA 0.394 4.734 4.340 0.000 0.000 0.288 45 L C 0.141 177.122 176.870 0.186 0.000 1.046 45 L CA -0.212 54.717 54.840 0.148 0.000 0.805 45 L CB 1.486 43.639 42.059 0.156 0.000 1.193 45 L HN 0.451 nan 8.230 nan 0.000 0.426 46 E N 1.843 122.158 120.200 0.193 0.000 2.191 46 E HA 0.147 4.497 4.350 0.000 0.000 0.278 46 E C -1.453 175.329 176.600 0.302 0.000 0.972 46 E CA -0.697 55.852 56.400 0.249 0.000 0.804 46 E CB 1.688 31.522 29.700 0.223 0.000 1.110 46 E HN 0.431 nan 8.360 nan 0.000 0.394 47 W N 6.471 127.902 121.300 0.218 0.000 2.357 47 W HA 0.142 4.802 4.660 0.000 0.000 0.317 47 W C 0.468 177.156 176.519 0.282 0.000 1.101 47 W CA -0.358 57.111 57.345 0.207 0.000 1.380 47 W CB 0.440 30.004 29.460 0.173 0.000 1.266 47 W HN 0.650 nan 8.180 nan 0.000 0.419 48 M N 4.177 123.551 119.600 -0.377 0.000 2.132 48 M HA 0.113 4.593 4.480 0.000 0.000 0.263 48 M C 1.166 177.065 176.300 -0.668 0.000 1.065 48 M CA 1.823 56.825 55.300 -0.496 0.000 1.122 48 M CB -0.919 31.442 32.600 -0.397 0.000 1.365 48 M HN 0.607 nan 8.290 nan 0.000 0.411 49 G N -1.398 106.607 108.800 -1.325 0.000 2.350 49 G HA2 0.380 4.340 3.960 0.000 0.000 0.282 49 G HA3 0.380 4.340 3.960 0.000 0.000 0.282 49 G C -1.216 173.464 174.900 -0.366 0.000 1.314 49 G CA -0.587 43.796 45.100 -1.195 0.000 0.915 49 G HN 0.522 nan 8.290 nan 0.000 0.499 50 G N -2.176 106.672 108.800 0.080 0.000 2.682 50 G HA2 0.868 4.828 3.960 0.000 0.000 0.290 50 G HA3 0.868 4.828 3.960 0.000 0.000 0.290 50 G C -1.726 173.267 174.900 0.156 0.000 1.425 50 G CA 0.142 45.373 45.100 0.219 0.000 0.807 50 G HN 1.849 nan 8.290 nan 0.000 0.482 51 V N -0.193 119.793 119.914 0.122 0.000 3.048 51 V HA 0.653 4.773 4.120 0.000 0.000 0.303 51 V C -1.285 174.806 176.094 -0.006 0.000 1.214 51 V CA -0.842 61.494 62.300 0.060 0.000 0.984 51 V CB 1.982 33.874 31.823 0.117 0.000 1.054 51 V HN 0.693 nan 8.190 nan 0.000 0.430 52 I N 6.697 127.242 120.570 -0.042 0.000 2.377 52 I HA 0.485 4.656 4.170 0.000 0.000 0.293 52 I C -2.373 173.668 176.117 -0.128 0.000 0.987 52 I CA -2.127 59.118 61.300 -0.091 0.000 1.185 52 I CB 2.085 40.044 38.000 -0.068 0.000 1.341 52 I HN 0.466 nan 8.210 nan 0.000 0.455 53 P HA 0.221 nan 4.420 nan 0.000 0.272 53 P C 0.765 177.970 177.300 -0.157 0.000 1.240 53 P CA -0.080 62.850 63.100 -0.284 0.000 0.791 53 P CB 0.500 31.844 31.700 -0.594 0.000 0.978 54 I N -1.706 118.801 120.570 -0.105 0.000 4.270 54 I HA -0.292 3.878 4.170 0.000 0.000 0.084 54 I C 1.501 177.596 176.117 -0.035 0.000 0.554 54 I CA 1.550 62.821 61.300 -0.049 0.000 1.128 54 I CB -2.264 35.704 38.000 -0.053 0.000 1.004 54 I HN 0.175 nan 8.210 nan 0.000 0.177 55 V N 0.214 120.099 119.914 -0.048 0.000 3.174 55 V HA 0.025 4.145 4.120 0.000 0.000 0.254 55 V C 0.414 176.491 176.094 -0.029 0.000 1.120 55 V CA 1.539 63.819 62.300 -0.034 0.000 1.114 55 V CB -0.373 31.428 31.823 -0.038 0.000 0.756 55 V HN 0.592 nan 8.190 nan 0.000 0.467 56 D N 0.776 121.155 120.400 -0.035 0.000 2.705 56 D HA -0.181 4.459 4.640 0.000 0.000 0.240 56 D C -0.196 176.089 176.300 -0.026 0.000 1.137 56 D CA 0.775 54.763 54.000 -0.021 0.000 0.677 56 D CB -0.729 40.070 40.800 -0.002 0.000 1.049 56 D HN 0.664 nan 8.370 nan 0.000 0.427 57 I N -2.620 117.926 120.570 -0.040 0.000 2.359 57 I HA 0.714 4.885 4.170 0.000 0.000 0.284 57 I C 0.201 176.268 176.117 -0.083 0.000 1.018 57 I CA -1.109 60.157 61.300 -0.057 0.000 1.173 57 I CB 1.711 39.683 38.000 -0.046 0.000 1.326 57 I HN 0.054 nan 8.210 nan 0.000 0.462 58 A N 5.989 128.715 122.820 -0.156 0.000 2.301 58 A HA 0.590 4.910 4.320 0.000 0.000 0.312 58 A C -0.176 177.146 177.584 -0.437 0.000 1.182 58 A CA -0.752 51.120 52.037 -0.275 0.000 0.826 58 A CB 0.557 19.339 19.000 -0.364 0.000 1.134 58 A HN 0.847 nan 8.150 nan 0.000 0.501 59 N N 2.938 121.474 118.700 -0.273 0.000 2.776 59 N HA 0.243 4.983 4.740 0.000 0.000 0.245 59 N C -0.962 174.543 175.510 -0.008 0.000 1.121 59 N CA -0.282 52.685 53.050 -0.139 0.000 0.852 59 N CB 0.244 38.772 38.487 0.067 0.000 1.142 59 N HN 0.618 nan 8.380 nan 0.000 0.514 60 Y N 1.064 121.415 120.300 0.085 0.000 2.158 60 Y HA 0.369 4.919 4.550 0.000 0.000 0.365 60 Y C 1.316 177.275 175.900 0.097 0.000 1.301 60 Y CA -0.972 57.131 58.100 0.006 0.000 1.735 60 Y CB 0.540 39.021 38.460 0.034 0.000 1.509 60 Y HN 0.496 nan 8.280 nan 0.000 0.657 61 A N 0.041 123.033 122.820 0.285 0.000 2.325 61 A HA 0.229 4.550 4.320 0.000 0.000 0.333 61 A C 0.698 178.407 177.584 0.209 0.000 1.155 61 A CA -0.804 51.439 52.037 0.344 0.000 0.814 61 A CB 1.376 20.615 19.000 0.398 0.000 1.206 61 A HN 0.806 nan 8.150 nan 0.000 0.482 62 Q N 0.805 120.689 119.800 0.139 0.000 2.062 62 Q HA -0.224 4.116 4.340 0.000 0.000 0.209 62 Q C 1.964 177.912 176.000 -0.086 0.000 0.996 62 Q CA 2.076 57.906 55.803 0.045 0.000 0.859 62 Q CB -0.255 28.503 28.738 0.032 0.000 0.920 62 Q HN 0.851 nan 8.270 nan 0.000 0.415 63 R N -0.767 119.573 120.500 -0.266 0.000 2.185 63 R HA -0.170 4.171 4.340 0.000 0.000 0.247 63 R C 1.228 177.078 176.300 -0.750 0.000 1.159 63 R CA 1.498 57.235 56.100 -0.604 0.000 0.988 63 R CB -0.036 29.682 30.300 -0.969 0.000 0.871 63 R HN 0.225 nan 8.270 nan 0.000 0.458 64 F N -1.051 118.912 119.950 0.021 0.000 2.746 64 F HA 0.265 4.792 4.527 0.000 0.000 0.320 64 F C 0.309 176.081 175.800 -0.047 0.000 1.097 64 F CA -0.711 57.271 58.000 -0.030 0.000 1.195 64 F CB 0.329 39.284 39.000 -0.076 0.000 1.056 64 F HN -0.287 nan 8.300 nan 0.000 0.562 65 K N 1.459 121.932 120.400 0.121 0.000 2.437 65 K HA 0.254 4.574 4.320 0.000 0.000 0.277 65 K C 1.097 177.738 176.600 0.069 0.000 1.073 65 K CA 1.319 57.684 56.287 0.130 0.000 1.105 65 K CB -0.138 32.445 32.500 0.137 0.000 0.881 65 K HN 0.498 nan 8.250 nan 0.000 0.475 66 G N 3.759 112.581 108.800 0.037 0.000 2.316 66 G HA2 -0.232 3.728 3.960 0.000 0.000 0.203 66 G HA3 -0.232 3.728 3.960 0.000 0.000 0.203 66 G C 0.681 175.566 174.900 -0.025 0.000 0.999 66 G CA 0.177 45.287 45.100 0.017 0.000 0.649 66 G HN 0.685 nan 8.290 nan 0.000 0.489 67 R N -0.283 120.186 120.500 -0.052 0.000 2.383 67 R HA 0.523 4.863 4.340 0.000 0.000 0.205 67 R C 0.539 176.739 176.300 -0.166 0.000 0.875 67 R CA 0.278 56.335 56.100 -0.071 0.000 1.039 67 R CB 0.573 30.867 30.300 -0.010 0.000 1.267 67 R HN 0.283 nan 8.270 nan 0.000 0.635 68 V N 2.519 122.272 119.914 -0.268 0.000 2.546 68 V HA 0.271 4.391 4.120 0.000 0.000 0.284 68 V C -0.216 175.439 176.094 -0.733 0.000 1.050 68 V CA 0.126 62.157 62.300 -0.449 0.000 0.981 68 V CB 1.635 33.174 31.823 -0.473 0.000 0.990 68 V HN 0.229 nan 8.190 nan 0.000 0.474 69 T N 5.719 119.976 114.554 -0.495 0.000 3.133 69 T HA 0.460 4.810 4.350 0.000 0.000 0.368 69 T C -0.263 174.387 174.700 -0.084 0.000 1.190 69 T CA -0.153 61.769 62.100 -0.297 0.000 1.282 69 T CB -0.012 68.791 68.868 -0.109 0.000 1.042 69 T HN 0.380 nan 8.240 nan 0.000 0.536 70 I N 3.808 124.441 120.570 0.104 0.000 2.379 70 I HA 0.337 4.507 4.170 0.000 0.000 0.290 70 I C 0.876 177.131 176.117 0.229 0.000 1.063 70 I CA -0.056 61.345 61.300 0.169 0.000 1.351 70 I CB 0.481 38.677 38.000 0.326 0.000 1.410 70 I HN 0.489 nan 8.210 nan 0.000 0.505 71 T N 3.288 117.939 114.554 0.161 0.000 2.912 71 T HA 0.810 5.160 4.350 0.000 0.000 0.299 71 T C -0.434 174.305 174.700 0.065 0.000 1.052 71 T CA -0.724 61.444 62.100 0.114 0.000 0.996 71 T CB 1.937 70.856 68.868 0.085 0.000 1.070 71 T HN 0.582 nan 8.240 nan 0.000 0.465 72 A N 1.907 124.764 122.820 0.061 0.000 2.247 72 A HA 0.852 5.172 4.320 0.000 0.000 0.313 72 A C -0.513 177.060 177.584 -0.019 0.000 1.109 72 A CA -0.554 51.535 52.037 0.086 0.000 0.890 72 A CB 0.872 19.995 19.000 0.205 0.000 1.239 72 A HN 0.948 nan 8.150 nan 0.000 0.506 73 D N -1.654 118.756 120.400 0.017 0.000 2.738 73 D HA 0.332 4.972 4.640 0.000 0.000 0.218 73 D C -0.060 176.273 176.300 0.055 0.000 1.345 73 D CA -0.293 53.683 54.000 -0.040 0.000 0.943 73 D CB 1.194 41.856 40.800 -0.229 0.000 1.514 73 D HN 0.405 nan 8.370 nan 0.000 0.585 74 E N 0.859 121.136 120.200 0.129 0.000 2.318 74 E HA -0.004 4.346 4.350 0.000 0.000 0.193 74 E C 1.705 178.329 176.600 0.039 0.000 0.998 74 E CA 0.818 57.308 56.400 0.151 0.000 0.859 74 E CB -0.306 29.501 29.700 0.179 0.000 0.812 74 E HN 0.305 nan 8.360 nan 0.000 0.492 75 S N 0.333 116.047 115.700 0.022 0.000 2.442 75 S HA -0.149 4.322 4.470 0.000 0.000 0.236 75 S C 1.799 176.394 174.600 -0.008 0.000 1.007 75 S CA 1.378 59.586 58.200 0.013 0.000 0.965 75 S CB -0.794 62.418 63.200 0.019 0.000 0.773 75 S HN 0.461 nan 8.310 nan 0.000 0.504 76 T N -3.507 111.024 114.554 -0.039 0.000 3.058 76 T HA 0.365 4.715 4.350 0.000 0.000 0.278 76 T C 0.559 175.160 174.700 -0.164 0.000 0.974 76 T CA 0.473 62.538 62.100 -0.058 0.000 0.893 76 T CB -0.138 68.730 68.868 0.001 0.000 1.138 76 T HN 0.498 nan 8.240 nan 0.000 0.529 77 S N 1.425 116.970 115.700 -0.257 0.000 3.614 77 S HA -0.151 4.319 4.470 0.000 0.000 0.360 77 S C 0.201 174.256 174.600 -0.908 0.000 1.023 77 S CA 1.010 58.839 58.200 -0.619 0.000 1.114 77 S CB -2.044 60.918 63.200 -0.396 0.000 0.907 77 S HN 1.440 nan 8.310 nan 0.000 0.470 78 T N -0.881 113.282 114.554 -0.653 0.000 2.933 78 T HA 0.646 4.996 4.350 0.000 0.000 0.305 78 T C -0.457 174.041 174.700 -0.336 0.000 1.092 78 T CA -0.040 61.806 62.100 -0.422 0.000 1.008 78 T CB 1.889 70.717 68.868 -0.066 0.000 1.102 78 T HN 0.461 nan 8.240 nan 0.000 0.469 79 T N 1.799 116.328 114.554 -0.042 0.000 2.859 79 T HA 0.635 4.985 4.350 0.000 0.000 0.281 79 T C -1.581 173.295 174.700 0.293 0.000 1.005 79 T CA -0.563 61.598 62.100 0.102 0.000 1.025 79 T CB 0.386 69.479 68.868 0.375 0.000 0.977 79 T HN 0.534 nan 8.240 nan 0.000 0.458 80 Y N 3.827 124.267 120.300 0.233 0.000 2.331 80 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 80 Y C 0.392 176.232 175.900 -0.099 0.000 0.960 80 Y CA -1.759 56.395 58.100 0.090 0.000 1.130 80 Y CB 1.312 39.779 38.460 0.012 0.000 1.164 80 Y HN 0.571 nan 8.280 nan 0.000 0.458 81 M N 3.335 122.726 119.600 -0.347 0.000 2.274 81 M HA 0.363 4.843 4.480 0.000 0.000 0.344 81 M C -0.877 175.149 176.300 -0.457 0.000 1.161 81 M CA -0.040 54.797 55.300 -0.772 0.000 1.126 81 M CB 1.273 32.734 32.600 -1.898 0.000 1.522 81 M HN 0.930 nan 8.290 nan 0.000 0.461 82 E N 4.569 124.551 120.200 -0.363 0.000 2.302 82 E HA 0.363 4.714 4.350 0.000 0.000 0.263 82 E C -2.238 174.202 176.600 -0.266 0.000 0.897 82 E CA -0.648 55.590 56.400 -0.270 0.000 0.809 82 E CB 1.674 31.277 29.700 -0.161 0.000 1.270 82 E HN 0.612 nan 8.360 nan 0.000 0.410 83 L N 3.514 124.581 121.223 -0.261 0.000 2.305 83 L HA 0.546 4.886 4.340 0.000 0.000 0.284 83 L C -0.825 175.955 176.870 -0.151 0.000 1.013 83 L CA -0.098 54.619 54.840 -0.204 0.000 0.819 83 L CB 1.543 43.482 42.059 -0.200 0.000 1.227 83 L HN 0.435 nan 8.230 nan 0.000 0.417 84 S N 2.396 118.032 115.700 -0.107 0.000 2.704 84 S HA 0.684 5.154 4.470 0.000 0.000 0.305 84 S C -0.069 174.504 174.600 -0.046 0.000 1.107 84 S CA -0.049 58.105 58.200 -0.077 0.000 0.993 84 S CB 1.118 64.278 63.200 -0.067 0.000 1.110 84 S HN 0.789 nan 8.310 nan 0.000 0.534 85 S N 0.635 116.313 115.700 -0.035 0.000 3.572 85 S HA -0.143 4.328 4.470 0.000 0.000 0.394 85 S C -0.344 174.252 174.600 -0.006 0.000 0.923 85 S CA 0.271 58.461 58.200 -0.017 0.000 1.291 85 S CB -1.819 61.375 63.200 -0.009 0.000 0.914 85 S HN 0.591 nan 8.310 nan 0.000 0.545 86 L N 2.003 123.218 121.223 -0.014 0.000 2.360 86 L HA 0.333 4.673 4.340 0.000 0.000 0.276 86 L C 1.279 178.161 176.870 0.019 0.000 1.121 86 L CA -0.032 54.808 54.840 0.000 0.000 0.845 86 L CB 0.368 42.413 42.059 -0.023 0.000 1.143 86 L HN 0.350 nan 8.230 nan 0.000 0.452 87 R N 1.625 122.149 120.500 0.041 0.000 2.517 87 R HA 0.331 4.671 4.340 0.000 0.000 0.250 87 R C 0.972 177.303 176.300 0.051 0.000 1.213 87 R CA -0.776 55.350 56.100 0.044 0.000 1.146 87 R CB 0.373 30.707 30.300 0.056 0.000 1.279 87 R HN 0.525 nan 8.270 nan 0.000 0.597 88 S N 0.952 116.682 115.700 0.050 0.000 2.406 88 S HA -0.085 4.385 4.470 0.000 0.000 0.228 88 S C 1.398 176.047 174.600 0.082 0.000 1.020 88 S CA 1.185 59.421 58.200 0.059 0.000 0.965 88 S CB -0.066 63.161 63.200 0.045 0.000 0.798 88 S HN 0.479 nan 8.310 nan 0.000 0.488 89 E N 1.581 121.831 120.200 0.084 0.000 2.204 89 E HA -0.103 4.248 4.350 0.000 0.000 0.195 89 E C 1.193 177.869 176.600 0.127 0.000 0.990 89 E CA 0.894 57.354 56.400 0.100 0.000 0.821 89 E CB -0.288 29.470 29.700 0.097 0.000 0.750 89 E HN 0.328 nan 8.360 nan 0.000 0.477 90 D N 0.300 120.779 120.400 0.131 0.000 2.309 90 D HA -0.067 4.573 4.640 0.000 0.000 0.212 90 D C -0.016 176.416 176.300 0.220 0.000 0.968 90 D CA 0.823 54.928 54.000 0.175 0.000 0.882 90 D CB -0.327 40.547 40.800 0.123 0.000 0.918 90 D HN 0.059 nan 8.370 nan 0.000 0.503 91 T N 1.108 115.757 114.554 0.159 0.000 2.829 91 T HA 0.464 4.814 4.350 0.000 0.000 0.293 91 T C 0.229 175.043 174.700 0.189 0.000 0.970 91 T CA 0.261 62.459 62.100 0.163 0.000 1.168 91 T CB 0.666 69.618 68.868 0.140 0.000 0.911 91 T HN 0.186 nan 8.240 nan 0.000 0.535 92 A N 3.044 126.012 122.820 0.246 0.000 2.361 92 A HA 0.566 4.887 4.320 0.000 0.000 0.297 92 A C -1.274 176.442 177.584 0.220 0.000 1.036 92 A CA -0.875 51.270 52.037 0.181 0.000 0.589 92 A CB 0.607 19.660 19.000 0.089 0.000 1.418 92 A HN 0.544 nan 8.150 nan 0.000 0.539 93 V N 1.243 121.202 119.914 0.075 0.000 2.385 93 V HA 0.389 4.510 4.120 0.000 0.000 0.269 93 V C -1.133 174.913 176.094 -0.080 0.000 1.043 93 V CA -0.091 62.189 62.300 -0.033 0.000 0.906 93 V CB 0.091 31.785 31.823 -0.215 0.000 0.995 93 V HN 0.586 nan 8.190 nan 0.000 0.467 94 Y N 4.872 125.092 120.300 -0.133 0.000 2.425 94 Y HA 0.471 5.021 4.550 0.000 0.000 0.347 94 Y C 0.045 176.006 175.900 0.102 0.000 0.976 94 Y CA -0.752 57.373 58.100 0.041 0.000 1.190 94 Y CB 0.335 38.829 38.460 0.058 0.000 1.136 94 Y HN 0.527 nan 8.280 nan 0.000 0.517 95 Y N 1.534 122.057 120.300 0.371 0.000 2.376 95 Y HA 0.463 5.013 4.550 0.000 0.000 0.325 95 Y C 0.087 176.063 175.900 0.126 0.000 1.199 95 Y CA -0.783 57.520 58.100 0.337 0.000 1.206 95 Y CB 1.484 40.247 38.460 0.506 0.000 1.229 95 Y HN 0.590 nan 8.280 nan 0.000 0.480 96 c N 3.347 121.934 118.600 -0.023 0.000 2.356 96 c HA 0.927 5.497 4.570 0.000 0.000 0.324 96 c C -0.548 173.248 174.090 -0.490 0.000 1.167 96 c CA -0.329 55.527 56.329 -0.787 0.000 1.420 96 c CB -1.510 40.272 42.510 -1.212 0.000 2.036 96 c HN 0.878 nan 8.230 nan 0.000 0.435 97 A N 4.400 126.819 122.820 -0.669 0.000 2.384 97 A HA 0.923 5.243 4.320 0.000 0.000 0.312 97 A C -0.084 177.208 177.584 -0.487 0.000 1.113 97 A CA -0.165 51.434 52.037 -0.730 0.000 0.779 97 A CB 1.490 19.442 19.000 -1.746 0.000 1.307 97 A HN 1.755 nan 8.150 nan 0.000 0.436 98 S N 0.441 115.963 115.700 -0.297 0.000 2.462 98 S HA 0.594 5.064 4.470 0.000 0.000 0.294 98 S C 0.269 174.796 174.600 -0.120 0.000 1.144 98 S CA 0.204 58.309 58.200 -0.159 0.000 1.088 98 S CB 0.912 64.069 63.200 -0.072 0.000 1.009 98 S HN 1.599 nan 8.310 nan 0.000 0.484 99 T N 1.488 115.984 114.554 -0.096 0.000 2.828 99 T HA 0.298 4.648 4.350 0.000 0.000 0.290 99 T C 1.168 175.859 174.700 -0.015 0.000 1.019 99 T CA -0.805 61.262 62.100 -0.055 0.000 1.031 99 T CB 0.100 68.944 68.868 -0.040 0.000 1.001 99 T HN 0.628 nan 8.240 nan 0.000 0.531 100 L N 1.784 123.010 121.223 0.004 0.000 2.549 100 L HA 0.224 4.564 4.340 0.000 0.000 0.229 100 L C 1.980 178.852 176.870 0.002 0.000 1.158 100 L CA 1.200 56.053 54.840 0.022 0.000 0.842 100 L CB -0.795 41.280 42.059 0.027 0.000 0.952 100 L HN 1.161 nan 8.230 nan 0.000 0.452 101 G N -1.380 107.410 108.800 -0.015 0.000 4.455 101 G HA2 -0.054 3.906 3.960 0.000 0.000 0.182 101 G HA3 -0.054 3.906 3.960 0.000 0.000 0.182 101 G C 0.141 175.025 174.900 -0.028 0.000 1.631 101 G CA -0.619 44.467 45.100 -0.023 0.000 0.878 101 G HN -0.001 nan 8.290 nan 0.000 0.295 102 L N 1.411 122.618 121.223 -0.025 0.000 2.468 102 L HA 0.300 4.640 4.340 0.000 0.000 0.253 102 L C 2.231 179.087 176.870 -0.024 0.000 1.237 102 L CA -0.498 54.326 54.840 -0.027 0.000 0.823 102 L CB 0.600 42.641 42.059 -0.030 0.000 1.124 102 L HN 0.047 nan 8.230 nan 0.000 0.504 103 V N 0.628 120.532 119.914 -0.018 0.000 2.515 103 V HA -0.148 3.972 4.120 0.000 0.000 0.250 103 V C 0.570 176.670 176.094 0.010 0.000 1.058 103 V CA 1.281 63.585 62.300 0.007 0.000 1.064 103 V CB -0.328 31.504 31.823 0.015 0.000 0.675 103 V HN 0.354 nan 8.190 nan 0.000 0.461 104 L N 0.823 122.017 121.223 -0.048 0.000 2.384 104 L HA 0.537 4.877 4.340 0.000 0.000 0.261 104 L C -0.493 176.311 176.870 -0.109 0.000 1.024 104 L CA 0.280 55.043 54.840 -0.128 0.000 0.899 104 L CB 0.825 42.761 42.059 -0.206 0.000 1.243 104 L HN 0.099 nan 8.230 nan 0.000 0.449 105 D N 0.902 121.254 120.400 -0.081 0.000 2.758 105 D HA 0.668 5.308 4.640 0.000 0.000 0.262 105 D C -0.740 175.532 176.300 -0.046 0.000 1.113 105 D CA -0.543 53.424 54.000 -0.056 0.000 1.114 105 D CB 2.451 43.232 40.800 -0.032 0.000 1.363 105 D HN 0.237 nan 8.370 nan 0.000 0.617 106 A N 1.739 124.550 122.820 -0.015 0.000 2.444 106 A HA 0.401 4.721 4.320 0.000 0.000 0.332 106 A C 0.644 178.244 177.584 0.028 0.000 1.430 106 A CA -0.625 51.424 52.037 0.019 0.000 0.975 106 A CB -0.324 18.694 19.000 0.030 0.000 1.147 106 A HN 0.389 nan 8.150 nan 0.000 0.524 107 M N 2.039 121.633 119.600 -0.009 0.000 2.250 107 M HA 0.159 4.639 4.480 0.000 0.000 0.337 107 M C -0.356 175.975 176.300 0.050 0.000 1.161 107 M CA 0.426 55.669 55.300 -0.096 0.000 1.088 107 M CB -0.284 32.058 32.600 -0.429 0.000 1.639 107 M HN 0.606 nan 8.290 nan 0.000 0.447 108 D N 1.075 121.520 120.400 0.075 0.000 2.479 108 D HA 0.062 4.702 4.640 0.000 0.000 0.221 108 D C -0.588 175.707 176.300 -0.009 0.000 1.104 108 D CA 0.305 54.370 54.000 0.108 0.000 0.849 108 D CB -0.090 40.763 40.800 0.088 0.000 1.072 108 D HN 0.627 nan 8.370 nan 0.000 0.502 109 Y N 0.277 120.594 120.300 0.029 0.000 2.345 109 Y HA 0.423 4.973 4.550 0.000 0.000 0.331 109 Y C -0.640 175.243 175.900 -0.028 0.000 0.959 109 Y CA -1.088 57.047 58.100 0.059 0.000 1.204 109 Y CB 0.816 39.275 38.460 -0.001 0.000 1.135 109 Y HN -0.207 nan 8.280 nan 0.000 0.477 110 W N 1.340 122.649 121.300 0.015 0.000 2.647 110 W HA 0.710 5.370 4.660 0.000 0.000 0.353 110 W C 0.583 177.137 176.519 0.058 0.000 1.080 110 W CA -0.930 56.421 57.345 0.011 0.000 1.208 110 W CB 1.059 30.482 29.460 -0.063 0.000 1.396 110 W HN 0.625 nan 8.180 nan 0.000 0.573 111 G N 0.419 109.425 108.800 0.343 0.000 2.563 111 G HA2 0.215 4.175 3.960 0.000 0.000 0.283 111 G HA3 0.215 4.175 3.960 0.000 0.000 0.283 111 G C 0.632 175.725 174.900 0.322 0.000 1.309 111 G CA -0.335 44.915 45.100 0.250 0.000 1.022 111 G HN 0.519 nan 8.290 nan 0.000 0.501 112 Q N -0.736 119.197 119.800 0.222 0.000 2.137 112 Q HA 0.286 4.626 4.340 0.000 0.000 0.198 112 Q C 0.896 177.024 176.000 0.214 0.000 0.960 112 Q CA 1.290 57.210 55.803 0.195 0.000 0.847 112 Q CB -0.166 28.637 28.738 0.108 0.000 0.915 112 Q HN 1.690 nan 8.270 nan 0.000 0.448 113 G N -0.382 108.492 108.800 0.123 0.000 2.392 113 G HA2 0.024 3.984 3.960 0.000 0.000 0.677 113 G HA3 0.024 3.984 3.960 0.000 0.000 0.677 113 G C -1.176 173.685 174.900 -0.065 0.000 1.334 113 G CA -0.355 44.650 45.100 -0.159 0.000 0.961 113 G HN 0.171 nan 8.290 nan 0.000 0.616 114 T N 0.592 115.100 114.554 -0.077 0.000 3.011 114 T HA 0.523 4.873 4.350 0.000 0.000 0.303 114 T C -0.190 174.503 174.700 -0.011 0.000 0.997 114 T CA -0.463 61.632 62.100 -0.007 0.000 1.007 114 T CB 1.553 70.451 68.868 0.050 0.000 1.017 114 T HN 0.864 nan 8.240 nan 0.000 0.443 115 L N 4.845 126.048 121.223 -0.032 0.000 2.295 115 L HA 0.562 4.903 4.340 0.000 0.000 0.288 115 L C -0.771 176.081 176.870 -0.031 0.000 1.079 115 L CA -0.349 54.480 54.840 -0.019 0.000 0.830 115 L CB 0.216 42.251 42.059 -0.039 0.000 1.200 115 L HN 0.389 nan 8.230 nan 0.000 0.438 116 V N 4.081 123.990 119.914 -0.008 0.000 2.350 116 V HA 0.329 4.450 4.120 0.000 0.000 0.276 116 V C 0.100 176.194 176.094 -0.001 0.000 1.028 116 V CA -0.414 61.837 62.300 -0.082 0.000 0.860 116 V CB 1.598 33.245 31.823 -0.292 0.000 0.990 116 V HN 0.794 nan 8.190 nan 0.000 0.453 117 T N 3.958 118.510 114.554 -0.003 0.000 2.758 117 T HA 0.602 4.952 4.350 0.000 0.000 0.285 117 T C -0.362 174.390 174.700 0.086 0.000 0.981 117 T CA -0.576 61.560 62.100 0.061 0.000 0.965 117 T CB 1.486 70.368 68.868 0.024 0.000 0.927 117 T HN 0.265 nan 8.240 nan 0.000 0.448 118 V N 2.852 122.831 119.914 0.108 0.000 2.350 118 V HA 0.794 4.914 4.120 0.000 0.000 0.285 118 V C 0.067 176.226 176.094 0.108 0.000 1.014 118 V CA -0.421 61.931 62.300 0.087 0.000 0.831 118 V CB 0.805 32.661 31.823 0.054 0.000 1.000 118 V HN 1.050 nan 8.190 nan 0.000 0.433 119 S N 3.219 118.984 115.700 0.108 0.000 2.611 119 S HA 0.455 4.925 4.470 0.000 0.000 0.270 119 S C -0.546 174.017 174.600 -0.061 0.000 1.131 119 S CA -0.154 58.063 58.200 0.030 0.000 0.826 119 S CB 2.021 65.247 63.200 0.043 0.000 1.095 119 S HN 1.003 nan 8.310 nan 0.000 0.461 120 S N 1.756 117.371 115.700 -0.142 0.000 2.473 120 S HA 0.809 5.279 4.470 0.000 0.000 0.312 120 S C -0.030 174.373 174.600 -0.329 0.000 1.087 120 S CA 0.033 58.130 58.200 -0.172 0.000 1.077 120 S CB 0.057 63.181 63.200 -0.127 0.000 1.065 120 S HN 1.522 nan 8.310 nan 0.000 0.510 121 A N 2.680 125.258 122.820 -0.403 0.000 2.567 121 A HA 0.769 5.090 4.320 0.000 0.000 0.291 121 A C -0.598 176.768 177.584 -0.363 0.000 1.048 121 A CA -0.921 50.742 52.037 -0.622 0.000 0.661 121 A CB 0.723 18.817 19.000 -1.511 0.000 1.288 121 A HN 0.670 nan 8.150 nan 0.000 0.424 122 S N -0.216 115.352 115.700 -0.220 0.000 2.600 122 S HA 0.673 5.143 4.470 0.000 0.000 0.300 122 S C -0.257 174.453 174.600 0.183 0.000 1.087 122 S CA -0.463 57.747 58.200 0.016 0.000 0.965 122 S CB 1.651 64.847 63.200 -0.007 0.000 1.089 122 S HN 0.805 nan 8.310 nan 0.000 0.496 123 T N 3.492 118.176 114.554 0.216 0.000 2.759 123 T HA 0.281 4.631 4.350 0.000 0.000 0.273 123 T C 0.202 175.009 174.700 0.178 0.000 0.938 123 T CA 0.212 62.460 62.100 0.247 0.000 1.197 123 T CB -0.867 68.101 68.868 0.167 0.000 0.887 123 T HN 0.688 nan 8.240 nan 0.000 0.540 124 K N 1.742 122.261 120.400 0.199 0.000 2.315 124 K HA 0.798 5.118 4.320 0.000 0.000 0.264 124 K C 0.174 176.777 176.600 0.005 0.000 0.928 124 K CA -0.457 55.882 56.287 0.085 0.000 0.768 124 K CB 0.102 32.632 32.500 0.051 0.000 1.477 124 K HN 0.656 nan 8.250 nan 0.000 0.363 125 G N -0.177 108.603 108.800 -0.034 0.000 2.855 125 G HA2 0.010 3.970 3.960 0.000 0.000 0.352 125 G HA3 0.010 3.970 3.960 0.000 0.000 0.352 125 G C -2.770 171.990 174.900 -0.235 0.000 1.415 125 G CA -0.280 44.770 45.100 -0.084 0.000 0.871 125 G HN 0.730 nan 8.290 nan 0.000 0.543 126 P HA 0.646 nan 4.420 nan 0.000 0.290 126 P C -0.908 176.295 177.300 -0.162 0.000 1.302 126 P CA -0.585 62.434 63.100 -0.135 0.000 0.893 126 P CB 2.047 33.628 31.700 -0.199 0.000 1.272 127 S N 0.071 115.667 115.700 -0.173 0.000 2.512 127 S HA 0.305 4.776 4.470 0.000 0.000 0.291 127 S C 0.166 174.301 174.600 -0.776 0.000 1.151 127 S CA -0.524 57.430 58.200 -0.410 0.000 1.120 127 S CB -0.250 62.815 63.200 -0.225 0.000 1.029 127 S HN 0.151 nan 8.310 nan 0.000 0.485 128 V N 4.369 123.877 119.914 -0.677 0.000 2.614 128 V HA 0.480 4.600 4.120 0.000 0.000 0.291 128 V C -0.476 175.155 176.094 -0.773 0.000 1.049 128 V CA -0.011 61.953 62.300 -0.560 0.000 1.038 128 V CB 0.037 31.678 31.823 -0.303 0.000 0.980 128 V HN 0.624 nan 8.190 nan 0.000 0.481 129 F N 4.641 124.590 119.950 -0.001 0.000 2.601 129 F HA 0.647 5.174 4.527 0.000 0.000 0.309 129 F C -2.406 173.408 175.800 0.023 0.000 1.089 129 F CA -2.361 55.646 58.000 0.012 0.000 0.940 129 F CB 2.327 41.341 39.000 0.023 0.000 1.273 129 F HN 0.292 nan 8.300 nan 0.000 0.450 130 P HA 0.543 nan 4.420 nan 0.000 0.283 130 P C -1.348 176.053 177.300 0.168 0.000 1.278 130 P CA -0.472 62.731 63.100 0.172 0.000 0.834 130 P CB 2.149 33.933 31.700 0.140 0.000 1.150 131 L N 0.397 121.719 121.223 0.165 0.000 2.415 131 L HA 0.585 4.925 4.340 0.000 0.000 0.268 131 L C 0.170 177.105 176.870 0.108 0.000 0.984 131 L CA -0.707 54.209 54.840 0.127 0.000 0.853 131 L CB 1.595 43.734 42.059 0.133 0.000 1.215 131 L HN 0.400 nan 8.230 nan 0.000 0.419 132 A N 4.765 127.633 122.820 0.080 0.000 2.256 132 A HA 0.876 5.196 4.320 0.000 0.000 0.318 132 A C -1.743 175.869 177.584 0.046 0.000 1.103 132 A CA -0.963 51.114 52.037 0.067 0.000 0.860 132 A CB 0.656 19.693 19.000 0.061 0.000 1.182 132 A HN 0.582 nan 8.150 nan 0.000 0.501 133 P HA 0.099 nan 4.420 nan 0.000 0.210 133 P C 0.590 177.903 177.300 0.022 0.000 1.173 133 P CA 0.398 63.514 63.100 0.027 0.000 0.898 133 P CB -0.359 31.357 31.700 0.026 0.000 0.758 140 E N 2.254 122.457 120.200 0.005 0.000 2.314 140 E HA 0.590 4.940 4.350 0.000 0.000 0.262 140 E C -0.082 176.519 176.600 0.003 0.000 1.093 140 E CA -0.079 56.323 56.400 0.003 0.000 0.908 140 E CB 0.862 30.563 29.700 0.002 0.000 1.091 140 E HN 0.307 nan 8.360 nan 0.000 0.425 141 S N 0.691 116.392 115.700 0.002 0.000 2.559 141 S HA 0.048 4.519 4.470 0.000 0.000 0.282 141 S C -0.322 174.276 174.600 -0.005 0.000 1.336 141 S CA 0.704 58.905 58.200 0.000 0.000 1.037 141 S CB -0.330 62.870 63.200 -0.000 0.000 0.853 141 S HN 0.915 nan 8.310 nan 0.000 0.523 142 T N 0.355 114.905 114.554 -0.006 0.000 3.626 142 T HA -0.124 4.226 4.350 0.000 0.000 0.393 142 T C -0.011 174.674 174.700 -0.025 0.000 0.765 142 T CA 0.361 62.451 62.100 -0.017 0.000 2.006 142 T CB -2.512 66.343 68.868 -0.022 0.000 1.739 142 T HN 1.429 nan 8.240 nan 0.000 0.720 143 A N 0.959 123.767 122.820 -0.019 0.000 2.271 143 A HA 0.915 5.235 4.320 0.000 0.000 0.288 143 A C 0.688 178.243 177.584 -0.049 0.000 1.094 143 A CA -0.361 51.662 52.037 -0.023 0.000 0.828 143 A CB 1.092 20.088 19.000 -0.006 0.000 1.091 143 A HN 2.178 nan 8.150 nan 0.000 0.493 144 A N 0.559 123.347 122.820 -0.054 0.000 2.386 144 A HA 0.741 5.061 4.320 0.000 0.000 0.311 144 A C -0.509 177.036 177.584 -0.065 0.000 1.068 144 A CA -0.484 51.496 52.037 -0.095 0.000 0.743 144 A CB 0.770 19.702 19.000 -0.114 0.000 1.258 144 A HN 0.831 nan 8.150 nan 0.000 0.429 145 L N 0.849 122.016 121.223 -0.093 0.000 2.171 145 L HA 0.987 5.327 4.340 0.000 0.000 0.253 145 L C 0.669 177.523 176.870 -0.028 0.000 1.054 145 L CA -0.826 54.002 54.840 -0.021 0.000 0.927 145 L CB 1.864 43.941 42.059 0.030 0.000 1.513 145 L HN 0.933 nan 8.230 nan 0.000 0.471 146 G N -1.569 107.301 108.800 0.117 0.000 2.650 146 G HA2 0.492 4.452 3.960 0.000 0.000 0.310 146 G HA3 0.492 4.452 3.960 0.000 0.000 0.310 146 G C -2.146 173.052 174.900 0.498 0.000 1.270 146 G CA -0.233 45.035 45.100 0.280 0.000 0.810 146 G HN 0.720 nan 8.290 nan 0.000 0.493 147 c N -1.347 117.576 118.600 0.539 0.000 3.161 147 c HA 0.968 5.538 4.570 0.000 0.000 0.330 147 c C -1.800 172.417 174.090 0.211 0.000 1.396 147 c CA -0.497 56.003 56.329 0.284 0.000 1.536 147 c CB 1.324 43.839 42.510 0.008 0.000 1.978 147 c HN 1.324 nan 8.230 nan 0.000 0.454 148 L N 1.980 123.281 121.223 0.131 0.000 2.611 148 L HA 0.701 5.041 4.340 0.000 0.000 0.260 148 L C -1.560 175.350 176.870 0.067 0.000 0.924 148 L CA -0.117 54.809 54.840 0.143 0.000 0.901 148 L CB 1.649 43.838 42.059 0.217 0.000 1.369 148 L HN 0.488 nan 8.230 nan 0.000 0.415 149 V N 4.267 124.220 119.914 0.066 0.000 2.409 149 V HA 0.699 4.819 4.120 0.000 0.000 0.291 149 V C -0.284 175.911 176.094 0.169 0.000 1.020 149 V CA -0.536 61.766 62.300 0.003 0.000 0.848 149 V CB 1.548 33.304 31.823 -0.112 0.000 0.990 149 V HN 0.823 nan 8.190 nan 0.000 0.430 150 K N 2.840 123.333 120.400 0.154 0.000 2.385 150 K HA 0.571 4.891 4.320 0.000 0.000 0.248 150 K C -0.711 176.031 176.600 0.237 0.000 0.955 150 K CA -0.366 56.072 56.287 0.252 0.000 0.816 150 K CB 1.359 34.033 32.500 0.291 0.000 1.250 150 K HN 0.541 nan 8.250 nan 0.000 0.434 151 D N 2.244 122.763 120.400 0.198 0.000 2.904 151 D HA -0.240 4.401 4.640 0.000 0.000 0.231 151 D C -1.161 175.225 176.300 0.144 0.000 1.185 151 D CA 1.465 55.527 54.000 0.103 0.000 0.783 151 D CB -1.306 39.539 40.800 0.076 0.000 0.961 151 D HN 0.500 nan 8.370 nan 0.000 0.409 152 Y N -1.506 118.859 120.300 0.108 0.000 2.633 152 Y HA 0.827 5.377 4.550 0.000 0.000 0.339 152 Y C -0.995 175.112 175.900 0.345 0.000 1.045 152 Y CA -1.885 56.278 58.100 0.105 0.000 1.098 152 Y CB 1.509 39.977 38.460 0.014 0.000 1.296 152 Y HN -0.031 nan 8.280 nan 0.000 0.494 153 F N 2.633 122.764 119.950 0.302 0.000 2.652 153 F HA 0.556 5.083 4.527 0.000 0.000 0.320 153 F C -2.897 173.155 175.800 0.421 0.000 1.115 153 F CA -1.986 56.179 58.000 0.275 0.000 1.053 153 F CB 2.111 41.136 39.000 0.042 0.000 1.297 153 F HN 0.456 nan 8.300 nan 0.000 0.471 154 P HA 0.185 nan 4.420 nan 0.000 0.338 154 P C 0.088 177.495 177.300 0.178 0.000 1.308 154 P CA 0.200 62.965 63.100 -0.559 0.000 0.753 154 P CB 0.889 32.173 31.700 -0.693 0.000 1.579 155 E N 0.046 120.278 120.200 0.053 0.000 2.085 155 E HA -0.080 4.271 4.350 0.000 0.000 0.194 155 E C -1.295 175.361 176.600 0.093 0.000 0.994 155 E CA 1.122 57.490 56.400 -0.053 0.000 0.801 155 E CB -2.461 27.024 29.700 -0.358 0.000 0.743 155 E HN 0.299 nan 8.360 nan 0.000 0.453 156 P HA -0.069 nan 4.420 nan 0.000 0.247 156 P C -1.454 175.772 177.300 -0.124 0.000 1.141 156 P CA 0.616 63.656 63.100 -0.099 0.000 0.858 156 P CB 0.167 31.769 31.700 -0.164 0.000 0.804 157 V N 1.166 121.024 119.914 -0.093 0.000 2.577 157 V HA 0.522 4.642 4.120 0.000 0.000 0.294 157 V C -0.165 175.870 176.094 -0.099 0.000 1.052 157 V CA -0.815 61.401 62.300 -0.139 0.000 0.891 157 V CB 1.421 33.040 31.823 -0.339 0.000 1.017 157 V HN 0.424 nan 8.190 nan 0.000 0.436 158 T N 1.271 115.775 114.554 -0.083 0.000 2.767 158 T HA 0.786 5.136 4.350 0.000 0.000 0.284 158 T C -0.422 174.240 174.700 -0.063 0.000 0.973 158 T CA -0.664 61.404 62.100 -0.054 0.000 0.996 158 T CB 1.533 70.376 68.868 -0.042 0.000 0.927 158 T HN 0.867 nan 8.240 nan 0.000 0.456 159 V N 4.150 124.042 119.914 -0.038 0.000 2.407 159 V HA 0.637 4.757 4.120 0.000 0.000 0.291 159 V C 0.378 176.459 176.094 -0.022 0.000 1.018 159 V CA -0.711 61.547 62.300 -0.070 0.000 0.842 159 V CB 1.153 32.950 31.823 -0.044 0.000 0.996 159 V HN 1.230 nan 8.190 nan 0.000 0.426 160 S N 3.280 118.924 115.700 -0.093 0.000 2.759 160 S HA 0.825 5.295 4.470 0.000 0.000 0.310 160 S C -1.568 172.949 174.600 -0.138 0.000 1.123 160 S CA -0.754 57.458 58.200 0.020 0.000 0.959 160 S CB 1.881 65.098 63.200 0.029 0.000 1.172 160 S HN 0.486 nan 8.310 nan 0.000 0.539 161 W N 0.714 122.026 121.300 0.020 0.000 2.619 161 W HA 0.552 5.212 4.660 0.000 0.000 0.327 161 W C -0.338 176.213 176.519 0.053 0.000 1.027 161 W CA -0.415 56.953 57.345 0.039 0.000 1.233 161 W CB 0.694 30.173 29.460 0.031 0.000 1.370 161 W HN 0.794 nan 8.180 nan 0.000 0.453 162 N N 2.532 121.360 118.700 0.213 0.000 2.696 162 N HA -0.225 4.516 4.740 0.000 0.000 0.256 162 N C 0.227 175.797 175.510 0.100 0.000 1.031 162 N CA 1.606 54.748 53.050 0.154 0.000 0.730 162 N CB -1.304 37.307 38.487 0.207 0.000 0.894 162 N HN 0.612 nan 8.380 nan 0.000 0.544 163 S N -2.152 113.581 115.700 0.054 0.000 3.419 163 S HA -0.210 4.260 4.470 0.000 0.000 0.350 163 S C 1.338 175.969 174.600 0.052 0.000 1.128 163 S CA 2.102 60.323 58.200 0.035 0.000 0.999 163 S CB -1.514 61.702 63.200 0.025 0.000 0.923 163 S HN 1.570 nan 8.310 nan 0.000 0.522 164 G N -0.527 108.324 108.800 0.085 0.000 2.157 164 G HA2 -0.087 3.873 3.960 0.000 0.000 0.248 164 G HA3 -0.087 3.873 3.960 0.000 0.000 0.248 164 G C 0.554 175.507 174.900 0.088 0.000 0.979 164 G CA 0.567 45.720 45.100 0.088 0.000 0.650 164 G HN 1.749 nan 8.290 nan 0.000 0.529 165 A N -0.916 121.965 122.820 0.102 0.000 2.259 165 A HA 0.653 4.973 4.320 0.000 0.000 0.208 165 A C 0.639 178.287 177.584 0.106 0.000 1.201 165 A CA 1.276 53.367 52.037 0.090 0.000 0.824 165 A CB 0.110 19.162 19.000 0.086 0.000 0.838 165 A HN 1.382 nan 8.150 nan 0.000 0.485 166 L N -0.668 120.631 121.223 0.127 0.000 2.439 166 L HA 0.552 4.893 4.340 0.000 0.000 0.270 166 L C 0.545 177.446 176.870 0.052 0.000 0.972 166 L CA 0.697 55.593 54.840 0.093 0.000 0.836 166 L CB 1.943 44.085 42.059 0.139 0.000 1.255 166 L HN 0.226 nan 8.230 nan 0.000 0.404 167 T N -1.121 113.428 114.554 -0.008 0.000 3.168 167 T HA 0.165 4.515 4.350 0.000 0.000 0.261 167 T C 0.683 175.336 174.700 -0.078 0.000 0.931 167 T CA 0.548 62.635 62.100 -0.022 0.000 0.949 167 T CB -0.175 68.695 68.868 0.004 0.000 1.229 167 T HN 0.512 nan 8.240 nan 0.000 0.504 168 S N 1.109 116.758 115.700 -0.085 0.000 2.515 168 S HA 0.427 4.897 4.470 0.000 0.000 0.285 168 S C 1.709 176.188 174.600 -0.202 0.000 1.265 168 S CA 0.957 59.090 58.200 -0.111 0.000 1.079 168 S CB -0.604 62.546 63.200 -0.084 0.000 0.877 168 S HN 1.498 nan 8.310 nan 0.000 0.493 169 G N 3.261 111.915 108.800 -0.244 0.000 2.284 169 G HA2 -0.264 3.696 3.960 0.000 0.000 0.247 169 G HA3 -0.264 3.696 3.960 0.000 0.000 0.247 169 G C 0.209 174.754 174.900 -0.592 0.000 1.012 169 G CA 0.039 44.889 45.100 -0.416 0.000 0.618 169 G HN 1.152 nan 8.290 nan 0.000 0.521 170 V N 1.515 121.185 119.914 -0.406 0.000 2.540 170 V HA 0.285 4.405 4.120 0.000 0.000 0.297 170 V C 0.543 176.557 176.094 -0.134 0.000 1.024 170 V CA 0.617 62.708 62.300 -0.347 0.000 1.105 170 V CB 0.438 32.137 31.823 -0.205 0.000 0.938 170 V HN 0.458 nan 8.190 nan 0.000 0.482 171 H N 2.112 121.115 119.070 -0.111 0.000 2.791 171 H HA 0.269 4.825 4.556 0.000 0.000 0.272 171 H C -0.126 175.152 175.328 -0.082 0.000 1.188 171 H CA -0.661 55.293 56.048 -0.157 0.000 1.436 171 H CB 1.013 30.647 29.762 -0.213 0.000 1.467 171 H HN 0.635 nan 8.280 nan 0.000 0.500 172 T N 3.748 118.346 114.554 0.073 0.000 2.761 172 T HA 0.113 4.463 4.350 0.000 0.000 0.296 172 T C 0.157 174.851 174.700 -0.011 0.000 0.934 172 T CA -0.030 62.152 62.100 0.136 0.000 1.091 172 T CB 0.151 69.093 68.868 0.123 0.000 0.896 172 T HN 0.198 nan 8.240 nan 0.000 0.515 173 F N 3.416 123.423 119.950 0.095 0.000 2.375 173 F HA 0.450 4.977 4.527 0.000 0.000 0.317 173 F C -1.693 174.140 175.800 0.055 0.000 1.124 173 F CA -2.321 55.717 58.000 0.064 0.000 1.050 173 F CB 0.140 39.185 39.000 0.075 0.000 1.314 173 F HN 0.330 nan 8.300 nan 0.000 0.511 174 P HA 0.329 nan 4.420 nan 0.000 0.287 174 P C -0.976 176.419 177.300 0.158 0.000 1.281 174 P CA -0.367 62.823 63.100 0.151 0.000 0.781 174 P CB 0.848 32.620 31.700 0.120 0.000 0.903 175 A N 3.253 126.138 122.820 0.110 0.000 2.433 175 A HA 0.433 4.753 4.320 0.000 0.000 0.250 175 A C 0.258 177.905 177.584 0.105 0.000 1.113 175 A CA 0.265 52.371 52.037 0.114 0.000 0.794 175 A CB -0.159 18.834 19.000 -0.012 0.000 1.067 175 A HN 0.503 nan 8.150 nan 0.000 0.510 176 V N -2.160 117.853 119.914 0.166 0.000 3.087 176 V HA 0.669 4.789 4.120 0.000 0.000 0.306 176 V C -0.804 175.462 176.094 0.285 0.000 1.187 176 V CA -1.027 61.383 62.300 0.183 0.000 0.999 176 V CB 1.830 33.729 31.823 0.127 0.000 1.049 176 V HN 0.939 nan 8.190 nan 0.000 0.431 177 L N 3.002 124.363 121.223 0.230 0.000 2.295 177 L HA 0.560 4.901 4.340 0.000 0.000 0.281 177 L C 0.137 177.036 176.870 0.048 0.000 1.018 177 L CA 0.144 55.068 54.840 0.140 0.000 0.841 177 L CB 1.253 43.402 42.059 0.151 0.000 1.218 177 L HN 1.041 nan 8.230 nan 0.000 0.424 178 Q N 1.966 121.771 119.800 0.009 0.000 2.272 178 Q HA 0.219 4.559 4.340 0.000 0.000 0.192 178 Q C 0.788 176.771 176.000 -0.029 0.000 1.059 178 Q CA -0.534 55.268 55.803 -0.001 0.000 1.084 178 Q CB 0.608 29.345 28.738 -0.002 0.000 1.139 178 Q HN 0.558 nan 8.270 nan 0.000 0.593 179 S N 0.366 116.051 115.700 -0.024 0.000 2.786 179 S HA -0.032 4.438 4.470 0.000 0.000 0.223 179 S C 0.940 175.508 174.600 -0.054 0.000 0.956 179 S CA 0.456 58.635 58.200 -0.034 0.000 0.961 179 S CB -0.259 62.928 63.200 -0.022 0.000 0.784 179 S HN 0.589 nan 8.310 nan 0.000 0.519 180 S N -0.278 115.380 115.700 -0.070 0.000 2.539 180 S HA 0.413 4.883 4.470 0.000 0.000 0.221 180 S C 1.475 175.986 174.600 -0.149 0.000 0.987 180 S CA 0.268 58.415 58.200 -0.089 0.000 0.929 180 S CB 0.186 63.346 63.200 -0.067 0.000 0.832 180 S HN 0.601 nan 8.310 nan 0.000 0.492 181 G N 0.706 109.399 108.800 -0.179 0.000 2.168 181 G HA2 -0.226 3.734 3.960 0.000 0.000 0.263 181 G HA3 -0.226 3.734 3.960 0.000 0.000 0.263 181 G C -0.284 174.369 174.900 -0.412 0.000 0.977 181 G CA 0.692 45.624 45.100 -0.281 0.000 0.659 181 G HN 0.498 nan 8.290 nan 0.000 0.533 182 L N -0.803 120.229 121.223 -0.318 0.000 2.341 182 L HA 0.768 5.109 4.340 0.000 0.000 0.267 182 L C 0.141 176.821 176.870 -0.318 0.000 1.009 182 L CA -1.544 53.108 54.840 -0.314 0.000 0.819 182 L CB 1.238 43.196 42.059 -0.169 0.000 1.323 182 L HN 0.073 nan 8.230 nan 0.000 0.425 183 Y N 0.227 120.344 120.300 -0.306 0.000 2.316 183 Y HA 0.613 5.163 4.550 0.000 0.000 0.324 183 Y C 0.410 175.988 175.900 -0.536 0.000 1.267 183 Y CA -0.781 56.979 58.100 -0.567 0.000 1.311 183 Y CB 1.516 39.352 38.460 -1.039 0.000 1.267 183 Y HN 0.533 nan 8.280 nan 0.000 0.516 184 S N 1.856 117.615 115.700 0.098 0.000 2.584 184 S HA 0.598 5.068 4.470 0.000 0.000 0.282 184 S C -1.695 173.101 174.600 0.326 0.000 1.138 184 S CA -1.027 57.375 58.200 0.338 0.000 0.987 184 S CB -0.256 63.066 63.200 0.203 0.000 1.137 184 S HN 0.636 nan 8.310 nan 0.000 0.457 185 L N 0.150 121.605 121.223 0.387 0.000 2.341 185 L HA 1.003 5.343 4.340 0.000 0.000 0.267 185 L C -0.196 176.792 176.870 0.197 0.000 1.009 185 L CA -0.696 54.300 54.840 0.260 0.000 0.819 185 L CB 1.609 43.834 42.059 0.276 0.000 1.323 185 L HN 0.526 nan 8.230 nan 0.000 0.425 186 S N 0.507 116.294 115.700 0.143 0.000 2.654 186 S HA 0.787 5.257 4.470 0.000 0.000 0.283 186 S C -0.291 174.477 174.600 0.279 0.000 1.180 186 S CA -0.677 57.588 58.200 0.107 0.000 1.021 186 S CB 1.442 64.574 63.200 -0.113 0.000 1.018 186 S HN 0.827 nan 8.310 nan 0.000 0.532 187 S N 0.787 116.676 115.700 0.314 0.000 2.572 187 S HA 0.703 5.173 4.470 0.000 0.000 0.274 187 S C -0.845 174.030 174.600 0.457 0.000 1.150 187 S CA -0.586 57.895 58.200 0.468 0.000 0.944 187 S CB 0.665 64.136 63.200 0.452 0.000 1.071 187 S HN 0.930 nan 8.310 nan 0.000 0.479 188 V N 1.621 121.760 119.914 0.374 0.000 3.165 188 V HA 1.047 5.167 4.120 0.000 0.000 0.309 188 V C -0.917 175.038 176.094 -0.233 0.000 1.267 188 V CA -0.610 61.758 62.300 0.114 0.000 1.067 188 V CB 1.393 33.302 31.823 0.143 0.000 1.082 188 V HN 1.278 nan 8.190 nan 0.000 0.451 189 V N 0.947 120.602 119.914 -0.430 0.000 2.903 189 V HA 0.636 4.756 4.120 0.000 0.000 0.289 189 V C -0.322 175.484 176.094 -0.480 0.000 1.355 189 V CA 0.563 62.501 62.300 -0.603 0.000 0.953 189 V CB 2.093 33.306 31.823 -1.016 0.000 1.102 189 V HN 1.841 nan 8.190 nan 0.000 0.435 190 T N 4.067 118.384 114.554 -0.396 0.000 2.889 190 T HA 0.812 5.162 4.350 0.000 0.000 0.291 190 T C -0.221 174.301 174.700 -0.297 0.000 0.995 190 T CA 0.177 62.107 62.100 -0.284 0.000 1.092 190 T CB 1.322 70.065 68.868 -0.208 0.000 0.954 190 T HN 1.958 nan 8.240 nan 0.000 0.506 191 V N -0.725 119.047 119.914 -0.236 0.000 3.188 191 V HA 0.824 4.944 4.120 0.000 0.000 0.305 191 V C -3.035 173.014 176.094 -0.075 0.000 1.232 191 V CA -2.802 59.384 62.300 -0.190 0.000 1.043 191 V CB 1.864 33.495 31.823 -0.319 0.000 1.068 191 V HN 0.841 nan 8.190 nan 0.000 0.439 192 P HA 0.296 nan 4.420 nan 0.000 0.279 192 P C 0.481 177.801 177.300 0.034 0.000 1.239 192 P CA 0.032 63.136 63.100 0.007 0.000 0.789 192 P CB 1.696 33.405 31.700 0.016 0.000 0.933 193 S N 1.427 117.141 115.700 0.022 0.000 2.442 193 S HA -0.125 4.346 4.470 0.000 0.000 0.236 193 S C 1.981 176.603 174.600 0.037 0.000 1.007 193 S CA 1.338 59.557 58.200 0.031 0.000 0.965 193 S CB -0.559 62.652 63.200 0.019 0.000 0.773 193 S HN 0.648 nan 8.310 nan 0.000 0.504 194 S N 1.220 116.938 115.700 0.030 0.000 2.423 194 S HA 0.000 4.470 4.470 0.000 0.000 0.231 194 S C 1.348 175.967 174.600 0.033 0.000 1.014 194 S CA 0.808 59.024 58.200 0.026 0.000 0.965 194 S CB -0.164 63.047 63.200 0.019 0.000 0.785 194 S HN 0.402 nan 8.310 nan 0.000 0.495 195 S N 1.168 116.902 115.700 0.056 0.000 2.602 195 S HA 0.400 4.870 4.470 0.000 0.000 0.246 195 S C -0.193 174.456 174.600 0.083 0.000 1.009 195 S CA -0.288 57.950 58.200 0.065 0.000 1.052 195 S CB -0.100 63.165 63.200 0.109 0.000 0.778 195 S HN 0.387 nan 8.310 nan 0.000 0.455 196 L N 1.269 122.535 121.223 0.071 0.000 2.265 196 L HA 0.477 4.817 4.340 0.000 0.000 0.288 196 L C 1.328 178.216 176.870 0.029 0.000 1.058 196 L CA -0.142 54.745 54.840 0.079 0.000 0.809 196 L CB 0.936 43.040 42.059 0.075 0.000 1.179 196 L HN 0.452 nan 8.230 nan 0.000 0.429 197 G N 1.604 110.409 108.800 0.008 0.000 2.234 197 G HA2 -0.390 3.570 3.960 0.000 0.000 0.260 197 G HA3 -0.390 3.570 3.960 0.000 0.000 0.260 197 G C 0.891 175.767 174.900 -0.040 0.000 0.987 197 G CA 0.936 46.029 45.100 -0.012 0.000 0.625 197 G HN 0.666 nan 8.290 nan 0.000 0.532 198 T N -1.974 112.547 114.554 -0.055 0.000 2.925 198 T HA 0.367 4.717 4.350 0.000 0.000 0.245 198 T C 1.131 175.765 174.700 -0.109 0.000 1.025 198 T CA 1.624 63.687 62.100 -0.061 0.000 1.149 198 T CB 0.238 69.084 68.868 -0.037 0.000 0.866 198 T HN 0.553 nan 8.240 nan 0.000 0.437 199 K N 1.706 121.993 120.400 -0.189 0.000 2.098 199 K HA 0.499 4.819 4.320 0.000 0.000 0.258 199 K C -0.554 175.756 176.600 -0.483 0.000 0.973 199 K CA -0.457 55.657 56.287 -0.287 0.000 0.898 199 K CB 1.703 34.026 32.500 -0.296 0.000 1.057 199 K HN 0.161 nan 8.250 nan 0.000 0.447 200 T N 3.019 117.350 114.554 -0.372 0.000 2.799 200 T HA 0.363 4.713 4.350 0.000 0.000 0.286 200 T C -1.269 173.247 174.700 -0.307 0.000 0.973 200 T CA -0.326 61.594 62.100 -0.299 0.000 1.035 200 T CB 0.098 68.903 68.868 -0.106 0.000 0.932 200 T HN 0.355 nan 8.240 nan 0.000 0.469 201 Y N 3.471 123.842 120.300 0.118 0.000 2.402 201 Y HA 0.373 4.924 4.550 0.000 0.000 0.332 201 Y C 0.951 176.988 175.900 0.229 0.000 0.960 201 Y CA -0.960 57.269 58.100 0.214 0.000 1.228 201 Y CB 1.013 39.617 38.460 0.241 0.000 1.120 201 Y HN 0.557 nan 8.280 nan 0.000 0.491 202 T N 1.685 116.435 114.554 0.326 0.000 2.902 202 T HA 0.186 4.536 4.350 0.000 0.000 0.283 202 T C -0.377 174.247 174.700 -0.127 0.000 1.009 202 T CA -0.543 61.617 62.100 0.099 0.000 1.051 202 T CB 1.280 70.172 68.868 0.040 0.000 0.999 202 T HN 0.737 nan 8.240 nan 0.000 0.474 203 c N 4.969 123.343 118.600 -0.377 0.000 2.364 203 c HA 0.256 4.826 4.570 0.000 0.000 0.405 203 c C 0.449 174.248 174.090 -0.484 0.000 1.122 203 c CA -1.148 54.692 56.329 -0.816 0.000 1.601 203 c CB -2.228 39.824 42.510 -0.763 0.000 1.601 203 c HN 0.712 nan 8.230 nan 0.000 0.509 204 N N 3.292 121.773 118.700 -0.364 0.000 2.410 204 N HA 0.059 4.800 4.740 0.000 0.000 0.281 204 N C -0.067 175.314 175.510 -0.215 0.000 1.241 204 N CA 0.273 53.195 53.050 -0.213 0.000 0.998 204 N CB 0.830 39.245 38.487 -0.121 0.000 1.376 204 N HN 0.456 nan 8.380 nan 0.000 0.490 205 V N 1.549 121.341 119.914 -0.202 0.000 2.644 205 V HA 0.241 4.361 4.120 0.000 0.000 0.295 205 V C 0.285 176.311 176.094 -0.113 0.000 1.053 205 V CA -0.550 61.647 62.300 -0.171 0.000 0.987 205 V CB 1.895 33.605 31.823 -0.189 0.000 1.006 205 V HN 0.495 nan 8.190 nan 0.000 0.472 206 D N 0.388 120.733 120.400 -0.091 0.000 2.738 206 D HA 0.524 5.164 4.640 0.000 0.000 0.237 206 D C -1.253 175.039 176.300 -0.013 0.000 1.123 206 D CA -0.444 53.526 54.000 -0.050 0.000 0.856 206 D CB 1.653 42.422 40.800 -0.053 0.000 1.552 206 D HN 0.712 nan 8.370 nan 0.000 0.480 207 H N 2.633 121.645 119.070 -0.096 0.000 3.092 207 H HA 0.286 4.842 4.556 0.000 0.000 0.308 207 H C 0.393 175.693 175.328 -0.046 0.000 1.047 207 H CA -0.586 55.412 56.048 -0.084 0.000 1.466 207 H CB 1.127 30.844 29.762 -0.075 0.000 1.597 207 H HN 0.164 nan 8.280 nan 0.000 0.512 208 K N 3.785 124.027 120.400 -0.262 0.000 2.057 208 K HA -0.024 4.297 4.320 0.000 0.000 0.207 208 K C -0.964 175.538 176.600 -0.162 0.000 1.049 208 K CA 1.247 57.426 56.287 -0.179 0.000 0.931 208 K CB -0.753 31.650 32.500 -0.161 0.000 0.714 208 K HN 0.531 nan 8.250 nan 0.000 0.440 209 P HA -0.090 nan 4.420 nan 0.000 0.213 209 P C 0.295 177.610 177.300 0.026 0.000 1.170 209 P CA 1.091 64.118 63.100 -0.122 0.000 0.898 209 P CB -0.060 31.540 31.700 -0.166 0.000 0.787 210 S N -0.841 114.967 115.700 0.179 0.000 2.525 210 S HA 0.212 4.682 4.470 0.000 0.000 0.290 210 S C -0.083 174.604 174.600 0.146 0.000 1.152 210 S CA -0.946 57.363 58.200 0.182 0.000 1.072 210 S CB 0.480 63.814 63.200 0.223 0.000 1.027 210 S HN 0.048 nan 8.310 nan 0.000 0.500 211 N N 1.887 120.631 118.700 0.073 0.000 2.416 211 N HA 0.191 4.931 4.740 0.000 0.000 0.271 211 N C -1.158 174.379 175.510 0.046 0.000 1.245 211 N CA 0.240 53.317 53.050 0.044 0.000 0.940 211 N CB 0.114 38.614 38.487 0.022 0.000 1.175 211 N HN 0.662 nan 8.380 nan 0.000 0.483 212 T N 2.701 117.287 114.554 0.053 0.000 3.295 212 T HA 0.261 4.612 4.350 0.000 0.000 0.331 212 T C -1.337 173.369 174.700 0.010 0.000 1.142 212 T CA -0.733 61.384 62.100 0.027 0.000 1.078 212 T CB 1.460 70.342 68.868 0.024 0.000 1.150 212 T HN 0.331 nan 8.240 nan 0.000 0.465 213 K N 2.173 122.560 120.400 -0.022 0.000 2.668 213 K HA 0.639 4.959 4.320 0.000 0.000 0.246 213 K C -0.877 175.686 176.600 -0.061 0.000 0.976 213 K CA -0.489 55.773 56.287 -0.041 0.000 0.902 213 K CB 1.764 34.243 32.500 -0.034 0.000 1.172 213 K HN 0.400 nan 8.250 nan 0.000 0.452 214 V N 1.339 121.200 119.914 -0.088 0.000 2.850 214 V HA 0.565 4.685 4.120 0.000 0.000 0.315 214 V C -0.365 175.658 176.094 -0.118 0.000 1.064 214 V CA -0.771 61.468 62.300 -0.103 0.000 0.979 214 V CB 2.036 33.780 31.823 -0.131 0.000 1.039 214 V HN 0.649 nan 8.190 nan 0.000 0.452 215 D N 0.672 121.008 120.400 -0.106 0.000 2.523 215 D HA 0.848 5.488 4.640 0.000 0.000 0.236 215 D C -0.795 175.445 176.300 -0.100 0.000 1.094 215 D CA -0.609 53.325 54.000 -0.110 0.000 0.942 215 D CB 2.228 42.984 40.800 -0.073 0.000 1.447 215 D HN 0.524 nan 8.370 nan 0.000 0.479 216 K N -0.377 119.964 120.400 -0.098 0.000 2.658 216 K HA 0.597 4.917 4.320 0.000 0.000 0.293 216 K C -1.530 175.064 176.600 -0.009 0.000 1.026 216 K CA -0.591 55.664 56.287 -0.052 0.000 0.871 216 K CB 1.729 34.189 32.500 -0.067 0.000 1.524 216 K HN 0.414 nan 8.250 nan 0.000 0.400 217 R N -0.499 120.031 120.500 0.050 0.000 3.003 217 R HA 0.763 5.103 4.340 0.000 0.000 0.251 217 R C -1.056 175.336 176.300 0.153 0.000 1.265 217 R CA -1.114 55.055 56.100 0.116 0.000 1.026 217 R CB 1.497 31.849 30.300 0.085 0.000 1.307 217 R HN 0.373 nan 8.270 nan 0.000 0.475 218 V N -1.011 119.013 119.914 0.183 0.000 2.925 218 V HA 0.851 4.971 4.120 0.000 0.000 0.311 218 V C -1.105 175.067 176.094 0.129 0.000 1.104 218 V CA -0.639 61.766 62.300 0.175 0.000 0.954 218 V CB 1.883 33.847 31.823 0.236 0.000 1.022 218 V HN 0.843 nan 8.190 nan 0.000 0.427 219 E N 1.960 122.220 120.200 0.101 0.000 2.431 219 E HA 0.749 5.100 4.350 0.000 0.000 0.287 219 E C -1.108 175.528 176.600 0.060 0.000 1.032 219 E CA 0.376 56.820 56.400 0.074 0.000 0.839 219 E CB 2.052 31.786 29.700 0.057 0.000 1.218 219 E HN 1.333 nan 8.360 nan 0.000 0.424 220 S N 0.000 115.730 115.700 0.050 0.000 2.498 220 S HA 0.000 4.470 4.470 0.000 0.000 0.327 220 S CA 0.000 58.224 58.200 0.039 0.000 1.107 220 S CB 0.000 63.224 63.200 0.041 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517