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 1vqk_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.869 175.800 0.115 0.000 0.967 10 F CA 0.000 58.068 58.000 0.114 0.000 1.383 10 F CB 0.000 39.080 39.000 0.133 0.000 1.145 11 H N 1.457 119.763 119.070 -1.273 0.000 2.482 11 H HA 0.202 4.758 4.556 -0.000 0.000 0.286 11 H C 1.648 176.762 175.328 -0.357 0.000 1.017 11 H CA 1.414 56.994 56.048 -0.780 0.000 1.322 11 H CB -0.450 28.686 29.762 -1.045 0.000 1.426 11 H HN 0.693 nan 8.280 nan 0.000 0.546 12 E N 0.732 120.347 120.200 -0.975 0.000 2.051 12 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 12 E C 1.188 177.632 176.600 -0.260 0.000 0.991 12 E CA 0.867 56.915 56.400 -0.588 0.000 0.799 12 E CB 0.158 29.544 29.700 -0.524 0.000 0.748 12 E HN 0.206 nan 8.360 nan 0.000 0.449 13 M N 0.470 119.966 119.600 -0.173 0.000 2.608 13 M HA 0.106 4.586 4.480 -0.000 0.000 0.224 13 M C 0.913 177.216 176.300 0.004 0.000 1.204 13 M CA 0.590 55.865 55.300 -0.042 0.000 0.984 13 M CB 0.166 32.778 32.600 0.018 0.000 1.691 13 M HN 0.076 nan 8.290 nan 0.000 0.469 14 R N 0.320 120.777 120.500 -0.071 0.000 2.576 14 R HA 0.133 4.473 4.340 -0.000 0.000 0.237 14 R C 0.031 176.257 176.300 -0.122 0.000 0.917 14 R CA 0.136 56.185 56.100 -0.086 0.000 1.002 14 R CB 0.747 31.046 30.300 -0.001 0.000 1.428 14 R HN 0.543 nan 8.270 nan 0.000 0.603 15 E N 3.300 123.432 120.200 -0.113 0.000 2.351 15 E HA 0.204 4.554 4.350 -0.000 0.000 0.266 15 E C -2.349 174.125 176.600 -0.210 0.000 1.031 15 E CA -1.956 54.382 56.400 -0.104 0.000 0.911 15 E CB 0.224 29.900 29.700 -0.041 0.000 0.986 15 E HN -0.139 nan 8.360 nan 0.000 0.446 16 P HA -0.091 nan 4.420 nan 0.000 0.271 16 P C -0.595 176.199 177.300 -0.843 0.000 1.228 16 P CA 0.289 62.996 63.100 -0.654 0.000 0.797 16 P CB 0.393 31.562 31.700 -0.884 0.000 0.914 17 R N -0.639 119.439 120.500 -0.704 0.000 2.741 17 R HA 0.571 4.911 4.340 -0.000 0.000 0.274 17 R C -1.499 174.693 176.300 -0.179 0.000 1.029 17 R CA -0.916 54.968 56.100 -0.359 0.000 0.880 17 R CB 0.543 30.754 30.300 -0.149 0.000 1.264 17 R HN 0.174 nan 8.270 nan 0.000 0.465 18 I N 1.782 122.359 120.570 0.012 0.000 2.304 18 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 18 I C 1.145 177.252 176.117 -0.016 0.000 1.018 18 I CA -0.175 61.148 61.300 0.039 0.000 1.260 18 I CB 1.723 39.796 38.000 0.122 0.000 1.390 18 I HN 0.877 nan 8.210 nan 0.000 0.475 19 E N 7.441 127.602 120.200 -0.066 0.000 2.060 19 E HA -0.030 4.320 4.350 -0.000 0.000 0.189 19 E C -0.002 176.574 176.600 -0.041 0.000 0.974 19 E CA 0.783 57.142 56.400 -0.068 0.000 0.808 19 E CB 0.514 30.126 29.700 -0.147 0.000 0.768 19 E HN 0.666 nan 8.360 nan 0.000 0.453 20 K N -1.102 119.265 120.400 -0.056 0.000 2.578 20 K HA 0.409 4.729 4.320 -0.000 0.000 0.269 20 K C -1.604 174.946 176.600 -0.083 0.000 0.941 20 K CA -0.869 55.382 56.287 -0.059 0.000 0.847 20 K CB 2.085 34.548 32.500 -0.061 0.000 1.397 20 K HN -0.121 nan 8.250 nan 0.000 0.422 21 V N 2.237 122.094 119.914 -0.096 0.000 2.350 21 V HA 0.304 4.424 4.120 -0.000 0.000 0.285 21 V C -0.864 175.110 176.094 -0.201 0.000 1.014 21 V CA -0.761 61.459 62.300 -0.134 0.000 0.831 21 V CB 1.602 33.376 31.823 -0.082 0.000 1.000 21 V HN 0.592 nan 8.190 nan 0.000 0.433 22 V N 6.351 126.140 119.914 -0.207 0.000 2.311 22 V HA 0.352 4.472 4.120 -0.000 0.000 0.275 22 V C 0.099 176.061 176.094 -0.219 0.000 1.022 22 V CA -0.643 61.537 62.300 -0.200 0.000 0.830 22 V CB 1.594 33.321 31.823 -0.160 0.000 1.012 22 V HN 0.706 nan 8.190 nan 0.000 0.452 23 V N 2.892 122.648 119.914 -0.264 0.000 2.509 23 V HA 0.732 4.852 4.120 -0.000 0.000 0.284 23 V C -0.305 175.745 176.094 -0.074 0.000 1.047 23 V CA -0.035 62.127 62.300 -0.231 0.000 0.952 23 V CB 1.311 32.907 31.823 -0.378 0.000 0.988 23 V HN 1.014 nan 8.190 nan 0.000 0.469 24 H N 5.308 124.282 119.070 -0.160 0.000 3.085 24 H HA 0.480 5.036 4.556 -0.000 0.000 0.356 24 H C -2.098 173.171 175.328 -0.099 0.000 1.178 24 H CA -1.146 54.829 56.048 -0.122 0.000 1.214 24 H CB 2.119 31.811 29.762 -0.117 0.000 1.881 24 H HN 0.770 nan 8.280 nan 0.000 0.538 25 M N 3.347 122.460 119.600 -0.812 0.000 2.043 25 M HA 0.279 4.758 4.480 -0.000 0.000 0.322 25 M C 0.433 176.222 176.300 -0.852 0.000 0.962 25 M CA -0.723 54.171 55.300 -0.676 0.000 0.927 25 M CB 1.754 34.166 32.600 -0.314 0.000 1.466 25 M HN 0.785 nan 8.290 nan 0.000 0.412 26 G N 4.437 112.784 108.800 -0.756 0.000 2.621 26 G HA2 0.439 4.399 3.960 -0.000 0.000 0.306 26 G HA3 0.439 4.399 3.960 -0.000 0.000 0.306 26 G C 0.361 175.158 174.900 -0.171 0.000 0.893 26 G CA -0.305 44.645 45.100 -0.249 0.000 1.486 26 G HN 0.722 nan 8.290 nan 0.000 0.477 27 I N 1.642 122.086 120.570 -0.211 0.000 5.955 27 I HA 0.464 4.634 4.170 -0.000 0.000 0.214 27 I C 1.750 177.708 176.117 -0.266 0.000 0.896 27 I CA 0.327 61.469 61.300 -0.262 0.000 1.593 27 I CB 0.320 38.100 38.000 -0.367 0.000 1.367 27 I HN 0.471 nan 8.210 nan 0.000 0.446 28 G N -0.364 108.178 108.800 -0.430 0.000 4.706 28 G HA2 0.282 4.242 3.960 -0.000 0.000 0.223 28 G HA3 0.282 4.242 3.960 -0.000 0.000 0.223 28 G C -0.521 174.256 174.900 -0.205 0.000 0.812 28 G CA -0.015 44.936 45.100 -0.247 0.000 1.222 28 G HN 0.864 nan 8.290 nan 0.000 0.732 36 N N 1.802 120.499 118.700 -0.006 0.000 2.513 36 N HA -0.058 4.682 4.740 -0.000 0.000 0.187 36 N C 1.251 176.752 175.510 -0.014 0.000 1.056 36 N CA 1.736 54.784 53.050 -0.003 0.000 0.907 36 N CB -0.469 38.025 38.487 0.012 0.000 0.954 36 N HN 0.894 nan 8.380 nan 0.000 0.445 37 A N 0.646 123.449 122.820 -0.029 0.000 2.208 37 A HA 0.008 4.328 4.320 -0.000 0.000 0.209 37 A C 1.975 179.532 177.584 -0.043 0.000 1.161 37 A CA 0.136 52.149 52.037 -0.040 0.000 0.782 37 A CB -0.333 18.629 19.000 -0.064 0.000 0.816 37 A HN 0.322 nan 8.150 nan 0.000 0.477 38 E N 0.630 120.806 120.200 -0.040 0.000 2.097 38 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 38 E C 1.040 177.622 176.600 -0.029 0.000 1.000 38 E CA 1.320 57.697 56.400 -0.039 0.000 0.804 38 E CB -0.226 29.454 29.700 -0.032 0.000 0.740 38 E HN 0.585 nan 8.360 nan 0.000 0.454 39 D N 0.960 121.348 120.400 -0.020 0.000 2.149 39 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 39 D C 2.230 178.526 176.300 -0.008 0.000 1.001 39 D CA 1.637 55.630 54.000 -0.012 0.000 0.849 39 D CB -0.316 40.480 40.800 -0.008 0.000 0.939 39 D HN 0.387 nan 8.370 nan 0.000 0.449 40 I N -1.328 119.237 120.570 -0.008 0.000 2.252 40 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 40 I C 2.506 178.627 176.117 0.006 0.000 1.102 40 I CA 0.981 62.282 61.300 0.002 0.000 1.385 40 I CB -0.656 37.345 38.000 0.001 0.000 1.064 40 I HN -0.097 nan 8.210 nan 0.000 0.414 41 L N 1.749 122.965 121.223 -0.012 0.000 2.083 41 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 41 L C 2.792 179.651 176.870 -0.018 0.000 1.083 41 L CA 1.507 56.335 54.840 -0.021 0.000 0.752 41 L CB -1.072 40.953 42.059 -0.055 0.000 0.899 41 L HN 0.465 nan 8.230 nan 0.000 0.433 42 G N -0.698 108.092 108.800 -0.016 0.000 2.498 42 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 42 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 42 G C 1.412 176.315 174.900 0.004 0.000 1.119 42 G CA 0.493 45.586 45.100 -0.013 0.000 0.766 42 G HN 0.460 nan 8.290 nan 0.000 0.552 43 E N -0.677 119.533 120.200 0.017 0.000 2.206 43 E HA 0.208 4.558 4.350 -0.000 0.000 0.195 43 E C 2.135 178.770 176.600 0.059 0.000 0.935 43 E CA -0.289 56.129 56.400 0.030 0.000 0.875 43 E CB 0.094 29.809 29.700 0.025 0.000 0.841 43 E HN 0.378 nan 8.360 nan 0.000 0.477 44 I N 1.864 122.483 120.570 0.082 0.000 2.830 44 I HA -0.174 3.996 4.170 -0.000 0.000 0.263 44 I C 2.091 178.368 176.117 0.267 0.000 1.230 44 I CA 1.425 62.822 61.300 0.161 0.000 1.480 44 I CB 0.133 38.249 38.000 0.194 0.000 1.095 44 I HN 0.191 nan 8.210 nan 0.000 0.455 45 T N -3.811 110.822 114.554 0.131 0.000 3.071 45 T HA 0.362 4.712 4.350 -0.000 0.000 0.239 45 T C 1.504 176.232 174.700 0.048 0.000 0.997 45 T CA 0.648 62.785 62.100 0.061 0.000 1.134 45 T CB 0.719 69.496 68.868 -0.152 0.000 0.928 45 T HN 0.353 nan 8.240 nan 0.000 0.453 46 G N 1.444 110.257 108.800 0.022 0.000 2.231 46 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.206 46 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.206 46 G C -0.065 174.833 174.900 -0.004 0.000 0.996 46 G CA 0.145 45.255 45.100 0.017 0.000 0.645 46 G HN 1.029 nan 8.290 nan 0.000 0.498 47 Q N 0.044 119.830 119.800 -0.023 0.000 2.451 47 Q HA 0.796 5.136 4.340 -0.000 0.000 0.281 47 Q C 0.138 176.117 176.000 -0.035 0.000 1.099 47 Q CA -1.224 54.562 55.803 -0.028 0.000 0.806 47 Q CB 1.263 29.981 28.738 -0.034 0.000 1.419 47 Q HN 0.191 nan 8.270 nan 0.000 0.427 48 M N 2.941 122.524 119.600 -0.029 0.000 2.248 48 M HA 0.094 4.574 4.480 -0.000 0.000 0.343 48 M C -1.920 174.357 176.300 -0.039 0.000 1.243 48 M CA -0.641 54.642 55.300 -0.029 0.000 1.025 48 M CB 0.225 32.810 32.600 -0.024 0.000 1.759 48 M HN 0.581 nan 8.290 nan 0.000 0.452 49 P HA 0.478 nan 4.420 nan 0.000 0.281 49 P C -1.386 175.894 177.300 -0.034 0.000 1.281 49 P CA -0.530 62.543 63.100 -0.044 0.000 0.811 49 P CB 1.129 32.802 31.700 -0.046 0.000 1.154 50 V N 0.038 119.934 119.914 -0.031 0.000 2.823 50 V HA 0.462 4.582 4.120 -0.000 0.000 0.312 50 V C 0.600 176.684 176.094 -0.018 0.000 1.072 50 V CA -1.110 61.175 62.300 -0.024 0.000 0.937 50 V CB 1.764 33.573 31.823 -0.024 0.000 1.013 50 V HN 0.448 nan 8.190 nan 0.000 0.430 51 R N 1.019 121.509 120.500 -0.017 0.000 2.641 51 R HA 0.478 4.818 4.340 -0.000 0.000 0.269 51 R C -0.309 175.986 176.300 -0.008 0.000 1.074 51 R CA -0.094 55.997 56.100 -0.015 0.000 1.133 51 R CB 0.840 31.130 30.300 -0.017 0.000 1.029 51 R HN 0.771 nan 8.270 nan 0.000 0.488 52 T N 3.595 118.147 114.554 -0.003 0.000 2.791 52 T HA 0.311 4.661 4.350 -0.000 0.000 0.288 52 T C -0.119 174.578 174.700 -0.004 0.000 0.999 52 T CA -0.676 61.428 62.100 0.007 0.000 0.952 52 T CB 1.283 70.178 68.868 0.045 0.000 0.938 52 T HN 0.235 nan 8.240 nan 0.000 0.444 53 K N 1.633 122.028 120.400 -0.009 0.000 2.095 53 K HA 0.839 5.159 4.320 -0.000 0.000 0.252 53 K C -0.144 176.451 176.600 -0.010 0.000 0.977 53 K CA -0.812 55.469 56.287 -0.011 0.000 0.900 53 K CB 1.391 33.884 32.500 -0.012 0.000 1.060 53 K HN 0.600 nan 8.250 nan 0.000 0.449 54 A N 1.543 124.358 122.820 -0.009 0.000 2.346 54 A HA 0.606 4.926 4.320 -0.000 0.000 0.313 54 A C -0.973 176.608 177.584 -0.005 0.000 1.140 54 A CA -0.744 51.289 52.037 -0.007 0.000 0.826 54 A CB 1.045 20.043 19.000 -0.004 0.000 1.332 54 A HN 0.638 nan 8.150 nan 0.000 0.457 55 K N 0.253 120.651 120.400 -0.003 0.000 2.350 55 K HA 0.705 5.025 4.320 -0.000 0.000 0.241 55 K C -1.113 175.489 176.600 0.003 0.000 0.994 55 K CA -0.837 55.449 56.287 -0.001 0.000 0.839 55 K CB 1.800 34.297 32.500 -0.004 0.000 1.244 55 K HN 0.774 nan 8.250 nan 0.000 0.443 56 R N -0.015 120.488 120.500 0.005 0.000 1.113 56 R HA -0.123 4.217 4.340 -0.000 0.000 0.421 56 R C -0.857 175.453 176.300 0.016 0.000 1.359 56 R CA 0.387 56.493 56.100 0.010 0.000 1.299 56 R CB -1.085 29.221 30.300 0.009 0.000 3.643 56 R HN 0.706 nan 8.270 nan 0.000 0.496 57 T N 2.477 117.043 114.554 0.020 0.000 2.918 57 T HA 0.417 4.767 4.350 -0.000 0.000 0.302 57 T C 0.079 174.800 174.700 0.035 0.000 1.045 57 T CA -0.398 61.720 62.100 0.031 0.000 1.114 57 T CB 1.012 69.901 68.868 0.034 0.000 0.965 57 T HN 0.284 nan 8.240 nan 0.000 0.540 58 V N 2.341 122.285 119.914 0.049 0.000 2.577 58 V HA 0.460 4.580 4.120 -0.000 0.000 0.303 58 V C 1.464 177.602 176.094 0.073 0.000 1.042 58 V CA -0.782 61.550 62.300 0.053 0.000 0.872 58 V CB 1.552 33.404 31.823 0.049 0.000 0.998 58 V HN 1.014 nan 8.190 nan 0.000 0.423 59 G N 3.069 111.904 108.800 0.057 0.000 2.574 59 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 59 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 59 G C 0.685 175.636 174.900 0.084 0.000 1.173 59 G CA 0.979 46.112 45.100 0.056 0.000 0.772 59 G HN 0.976 nan 8.290 nan 0.000 0.585 60 E N 0.510 120.762 120.200 0.086 0.000 2.311 60 E HA 0.020 4.370 4.350 -0.000 0.000 0.285 60 E C -0.065 176.658 176.600 0.205 0.000 1.122 60 E CA -0.703 55.766 56.400 0.115 0.000 1.145 60 E CB -1.379 28.374 29.700 0.088 0.000 1.066 60 E HN 0.444 nan 8.360 nan 0.000 0.461 61 F N 1.805 121.764 119.950 0.016 0.000 2.670 61 F HA -0.280 4.247 4.527 -0.000 0.000 0.192 61 F C -0.230 175.583 175.800 0.022 0.000 1.068 61 F CA 0.583 58.592 58.000 0.015 0.000 0.802 61 F CB -0.234 38.772 39.000 0.010 0.000 0.630 61 F HN 0.490 nan 8.300 nan 0.000 0.837 62 D N 1.808 122.324 120.400 0.194 0.000 2.879 62 D HA 0.175 4.815 4.640 -0.000 0.000 0.351 62 D C 0.953 177.294 176.300 0.068 0.000 1.239 62 D CA -0.188 53.851 54.000 0.066 0.000 0.771 62 D CB -0.092 40.742 40.800 0.056 0.000 1.176 62 D HN 0.419 nan 8.370 nan 0.000 0.496 63 I N -2.490 118.137 120.570 0.095 0.000 3.030 63 I HA 0.279 4.449 4.170 -0.000 0.000 0.270 63 I C 1.113 177.253 176.117 0.039 0.000 1.211 63 I CA -0.222 61.126 61.300 0.080 0.000 1.479 63 I CB 0.024 38.096 38.000 0.121 0.000 1.105 63 I HN -0.095 nan 8.210 nan 0.000 0.447 64 R N 2.819 123.325 120.500 0.009 0.000 2.351 64 R HA 0.005 4.345 4.340 -0.000 0.000 0.318 64 R C 1.135 177.432 176.300 -0.005 0.000 1.055 64 R CA 0.158 56.253 56.100 -0.008 0.000 0.968 64 R CB 0.630 30.907 30.300 -0.039 0.000 0.974 64 R HN 0.435 nan 8.270 nan 0.000 0.439 65 E N 3.100 123.300 120.200 0.000 0.000 1.998 65 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 65 E C 0.250 176.846 176.600 -0.006 0.000 0.994 65 E CA 1.050 57.450 56.400 -0.000 0.000 0.835 65 E CB -0.179 29.522 29.700 0.002 0.000 0.786 65 E HN 0.755 nan 8.360 nan 0.000 0.467 66 G N 1.649 110.445 108.800 -0.007 0.000 2.394 66 G HA2 0.281 4.241 3.960 -0.000 0.000 0.298 66 G HA3 0.281 4.241 3.960 -0.000 0.000 0.298 66 G C -1.148 173.744 174.900 -0.014 0.000 1.087 66 G CA 0.084 45.178 45.100 -0.010 0.000 1.035 66 G HN 0.439 nan 8.290 nan 0.000 0.420 67 D N 1.864 122.254 120.400 -0.016 0.000 2.721 67 D HA 0.113 4.753 4.640 -0.000 0.000 0.221 67 D C -3.306 172.982 176.300 -0.020 0.000 1.208 67 D CA -1.344 52.644 54.000 -0.020 0.000 0.755 67 D CB 0.739 41.522 40.800 -0.028 0.000 1.732 67 D HN 0.116 nan 8.370 nan 0.000 0.490 68 P HA 0.139 nan 4.420 nan 0.000 0.263 68 P C 0.269 177.552 177.300 -0.028 0.000 1.168 68 P CA 0.339 63.426 63.100 -0.022 0.000 0.759 68 P CB 0.564 32.253 31.700 -0.018 0.000 0.782 69 I N 0.660 121.205 120.570 -0.041 0.000 5.144 69 I HA 0.254 4.424 4.170 -0.000 0.000 0.368 69 I C 0.870 176.930 176.117 -0.094 0.000 1.191 69 I CA 0.080 61.339 61.300 -0.069 0.000 1.502 69 I CB 0.900 38.876 38.000 -0.040 0.000 1.842 69 I HN 0.503 nan 8.210 nan 0.000 0.617 70 G N 1.086 109.850 108.800 -0.060 0.000 2.606 70 G HA2 0.823 4.783 3.960 -0.000 0.000 0.300 70 G HA3 0.823 4.783 3.960 -0.000 0.000 0.300 70 G C -2.054 172.818 174.900 -0.046 0.000 1.360 70 G CA 0.045 45.100 45.100 -0.074 0.000 0.783 70 G HN 0.143 nan 8.290 nan 0.000 0.484 71 A N -0.384 122.398 122.820 -0.062 0.000 2.594 71 A HA 0.908 5.228 4.320 -0.000 0.000 0.295 71 A C -0.811 176.783 177.584 0.016 0.000 1.071 71 A CA -0.243 51.777 52.037 -0.027 0.000 0.685 71 A CB 2.002 20.962 19.000 -0.065 0.000 1.285 71 A HN 1.454 nan 8.150 nan 0.000 0.405 72 K N -0.307 120.111 120.400 0.029 0.000 2.533 72 K HA 0.826 5.146 4.320 -0.000 0.000 0.272 72 K C -1.825 174.751 176.600 -0.039 0.000 0.985 72 K CA -0.852 55.456 56.287 0.035 0.000 0.876 72 K CB 2.197 34.738 32.500 0.067 0.000 1.452 72 K HN 0.615 nan 8.250 nan 0.000 0.439 73 V N 1.105 120.971 119.914 -0.081 0.000 2.569 73 V HA 0.379 4.499 4.120 -0.000 0.000 0.301 73 V C -0.777 175.229 176.094 -0.146 0.000 1.044 73 V CA -0.707 61.524 62.300 -0.115 0.000 0.874 73 V CB 1.712 33.445 31.823 -0.150 0.000 1.002 73 V HN 0.962 nan 8.190 nan 0.000 0.424 74 T N 3.665 118.150 114.554 -0.115 0.000 2.743 74 T HA 0.781 5.131 4.350 -0.000 0.000 0.292 74 T C -0.614 174.020 174.700 -0.110 0.000 0.972 74 T CA -0.479 61.552 62.100 -0.115 0.000 0.967 74 T CB 0.668 69.487 68.868 -0.081 0.000 0.926 74 T HN 0.384 nan 8.240 nan 0.000 0.459 75 L N 3.578 124.721 121.223 -0.133 0.000 2.325 75 L HA 0.682 5.022 4.340 -0.000 0.000 0.278 75 L C 0.607 177.442 176.870 -0.058 0.000 1.023 75 L CA -1.057 53.722 54.840 -0.101 0.000 0.811 75 L CB 1.612 43.588 42.059 -0.138 0.000 1.249 75 L HN 0.563 nan 8.230 nan 0.000 0.431 76 R N 1.859 122.341 120.500 -0.031 0.000 2.686 76 R HA 0.441 4.781 4.340 -0.000 0.000 0.283 76 R C -1.028 175.274 176.300 0.004 0.000 0.978 76 R CA -0.808 55.285 56.100 -0.011 0.000 0.897 76 R CB 2.090 32.385 30.300 -0.010 0.000 1.192 76 R HN 0.727 nan 8.270 nan 0.000 0.457 77 D N 0.937 121.346 120.400 0.015 0.000 3.624 77 D HA -0.244 4.396 4.640 -0.000 0.000 0.176 77 D C 0.897 177.214 176.300 0.029 0.000 1.162 77 D CA 1.363 55.377 54.000 0.023 0.000 1.089 77 D CB -0.221 40.589 40.800 0.017 0.000 0.579 77 D HN 0.715 nan 8.370 nan 0.000 0.658 78 E N 0.087 120.302 120.200 0.025 0.000 2.048 78 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 78 E C 2.195 178.818 176.600 0.038 0.000 1.021 78 E CA 1.787 58.203 56.400 0.028 0.000 0.825 78 E CB -0.204 29.509 29.700 0.021 0.000 0.756 78 E HN 0.351 nan 8.360 nan 0.000 0.454 79 M N 0.232 119.851 119.600 0.032 0.000 2.116 79 M HA -0.247 4.233 4.480 -0.000 0.000 0.255 79 M C 2.419 178.761 176.300 0.069 0.000 1.075 79 M CA 1.674 56.997 55.300 0.039 0.000 1.087 79 M CB -1.198 31.405 32.600 0.006 0.000 1.340 79 M HN 0.170 nan 8.290 nan 0.000 0.402 80 A N -0.106 122.746 122.820 0.053 0.000 1.855 80 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 80 A C 2.094 179.766 177.584 0.147 0.000 1.191 80 A CA 1.588 53.674 52.037 0.081 0.000 0.613 80 A CB -0.609 18.417 19.000 0.044 0.000 0.829 80 A HN 0.568 nan 8.150 nan 0.000 0.442 81 E N -0.028 120.228 120.200 0.094 0.000 2.031 81 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 81 E C 1.958 178.588 176.600 0.049 0.000 0.994 81 E CA 1.352 57.789 56.400 0.063 0.000 0.800 81 E CB -0.289 29.425 29.700 0.024 0.000 0.752 81 E HN 0.704 nan 8.360 nan 0.000 0.447 82 E N 0.128 120.360 120.200 0.054 0.000 2.219 82 E HA -0.223 4.127 4.350 -0.000 0.000 0.198 82 E C 1.833 178.477 176.600 0.073 0.000 0.998 82 E CA 0.938 57.362 56.400 0.041 0.000 0.818 82 E CB -0.200 29.530 29.700 0.050 0.000 0.741 82 E HN 0.223 nan 8.360 nan 0.000 0.477 83 F N 1.234 121.183 119.950 -0.002 0.000 2.118 83 F HA -0.060 4.467 4.527 -0.000 0.000 0.293 83 F C 1.968 177.789 175.800 0.035 0.000 1.102 83 F CA 1.032 59.039 58.000 0.012 0.000 1.247 83 F CB -0.172 38.833 39.000 0.008 0.000 1.017 83 F HN -0.136 nan 8.300 nan 0.000 0.475 84 L N 0.252 121.535 121.223 0.100 0.000 2.079 84 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 84 L C 2.513 179.332 176.870 -0.085 0.000 1.081 84 L CA 1.474 56.336 54.840 0.037 0.000 0.752 84 L CB -0.963 41.199 42.059 0.171 0.000 0.896 84 L HN 0.302 nan 8.230 nan 0.000 0.433 85 Q N -0.453 119.283 119.800 -0.107 0.000 2.112 85 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 85 Q C 2.052 177.979 176.000 -0.122 0.000 0.987 85 Q CA 2.294 58.007 55.803 -0.150 0.000 0.858 85 Q CB -0.273 28.369 28.738 -0.160 0.000 0.905 85 Q HN 0.658 nan 8.270 nan 0.000 0.420 86 T N -3.745 110.711 114.554 -0.164 0.000 3.086 86 T HA 0.425 4.775 4.350 -0.000 0.000 0.250 86 T C 1.415 175.976 174.700 -0.231 0.000 1.074 86 T CA 0.340 62.343 62.100 -0.163 0.000 0.988 86 T CB 0.556 69.337 68.868 -0.146 0.000 0.988 86 T HN 0.217 nan 8.240 nan 0.000 0.530 87 A N 1.261 123.883 122.820 -0.330 0.000 1.944 87 A HA 0.494 4.814 4.320 -0.000 0.000 0.207 87 A C 2.109 179.684 177.584 -0.015 0.000 1.265 87 A CA 0.056 51.921 52.037 -0.286 0.000 0.712 87 A CB -0.599 17.968 19.000 -0.722 0.000 0.915 87 A HN 0.400 nan 8.150 nan 0.000 0.470 88 L N -0.018 121.187 121.223 -0.030 0.000 2.043 88 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 88 L C -0.700 176.070 176.870 -0.167 0.000 1.075 88 L CA 1.582 56.337 54.840 -0.142 0.000 0.752 88 L CB -1.242 40.782 42.059 -0.057 0.000 0.891 88 L HN 0.241 nan 8.230 nan 0.000 0.432 89 P HA -0.148 nan 4.420 nan 0.000 0.223 89 P C 1.406 178.672 177.300 -0.058 0.000 1.144 89 P CA 1.153 64.216 63.100 -0.061 0.000 0.783 89 P CB 0.046 31.726 31.700 -0.032 0.000 0.771 90 L N -2.743 118.452 121.223 -0.048 0.000 2.591 90 L HA 0.218 4.558 4.340 -0.000 0.000 0.228 90 L C 1.067 177.940 176.870 0.005 0.000 1.133 90 L CA -0.278 54.563 54.840 0.002 0.000 0.880 90 L CB -0.394 41.699 42.059 0.056 0.000 1.033 90 L HN -0.072 nan 8.230 nan 0.000 0.450 91 A N 0.013 122.766 122.820 -0.111 0.000 2.435 91 A HA 0.625 4.944 4.320 -0.000 0.000 0.296 91 A C -0.610 176.896 177.584 -0.129 0.000 1.147 91 A CA -0.509 51.449 52.037 -0.131 0.000 0.775 91 A CB 1.095 19.854 19.000 -0.401 0.000 1.340 91 A HN 0.190 nan 8.150 nan 0.000 0.427 92 E N 1.364 121.524 120.200 -0.066 0.000 2.751 92 E HA 0.338 4.688 4.350 -0.000 0.000 0.219 92 E C -1.031 175.554 176.600 -0.026 0.000 1.060 92 E CA -0.211 56.163 56.400 -0.043 0.000 0.893 92 E CB 0.699 30.395 29.700 -0.008 0.000 1.300 92 E HN 0.531 nan 8.360 nan 0.000 0.433 93 L N 1.776 122.960 121.223 -0.065 0.000 2.514 93 L HA 0.215 4.555 4.340 -0.000 0.000 0.280 93 L C 0.440 177.347 176.870 0.062 0.000 1.223 93 L CA 0.228 55.066 54.840 -0.003 0.000 0.864 93 L CB 0.220 42.238 42.059 -0.067 0.000 1.118 93 L HN 0.423 nan 8.230 nan 0.000 0.494 94 A N 1.761 124.673 122.820 0.152 0.000 2.527 94 A HA 0.541 4.861 4.320 -0.000 0.000 0.293 94 A C 0.612 178.325 177.584 0.215 0.000 1.117 94 A CA -0.450 51.663 52.037 0.126 0.000 0.723 94 A CB 1.371 20.429 19.000 0.098 0.000 1.313 94 A HN 0.709 nan 8.150 nan 0.000 0.411 95 T N 0.794 115.394 114.554 0.077 0.000 2.833 95 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 95 T C 2.204 177.008 174.700 0.175 0.000 1.054 95 T CA 2.296 64.409 62.100 0.022 0.000 1.135 95 T CB -0.307 68.528 68.868 -0.055 0.000 0.869 95 T HN 1.013 nan 8.240 nan 0.000 0.466 96 S N 2.132 117.926 115.700 0.157 0.000 2.383 96 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 96 S C 1.814 176.540 174.600 0.210 0.000 1.026 96 S CA 0.712 59.003 58.200 0.151 0.000 0.981 96 S CB -0.592 62.669 63.200 0.103 0.000 0.818 96 S HN 0.529 nan 8.310 nan 0.000 0.472 97 Q N 0.400 120.352 119.800 0.253 0.000 2.594 97 Q HA 0.185 4.525 4.340 -0.000 0.000 0.219 97 Q C -0.928 175.169 176.000 0.163 0.000 0.980 97 Q CA 0.273 56.200 55.803 0.206 0.000 0.962 97 Q CB -0.332 28.519 28.738 0.188 0.000 0.987 97 Q HN 0.547 nan 8.270 nan 0.000 0.553 98 F N -0.357 119.666 119.950 0.122 0.000 2.492 98 F HA 0.232 4.759 4.527 -0.000 0.000 0.327 98 F C 0.500 176.364 175.800 0.107 0.000 1.079 98 F CA -1.559 56.526 58.000 0.142 0.000 0.967 98 F CB 1.370 40.425 39.000 0.092 0.000 1.169 98 F HN -0.168 nan 8.300 nan 0.000 0.472 99 D N 0.541 121.083 120.400 0.237 0.000 2.398 99 D HA 0.111 4.750 4.640 -0.000 0.000 0.247 99 D C 0.247 176.642 176.300 0.158 0.000 1.227 99 D CA 0.194 54.284 54.000 0.150 0.000 0.980 99 D CB 0.797 41.655 40.800 0.097 0.000 1.106 99 D HN 0.495 nan 8.370 nan 0.000 0.493 100 D N -1.151 119.312 120.400 0.104 0.000 2.349 100 D HA 0.037 4.677 4.640 -0.000 0.000 0.215 100 D C 0.815 177.163 176.300 0.080 0.000 1.016 100 D CA 0.659 54.711 54.000 0.086 0.000 0.870 100 D CB 0.327 41.165 40.800 0.063 0.000 0.917 100 D HN 0.224 nan 8.370 nan 0.000 0.524 101 T N -1.298 113.306 114.554 0.083 0.000 3.040 101 T HA 0.348 4.698 4.350 -0.000 0.000 0.250 101 T C 1.341 176.087 174.700 0.078 0.000 1.058 101 T CA 0.316 62.456 62.100 0.067 0.000 0.988 101 T CB 0.876 69.773 68.868 0.049 0.000 0.993 101 T HN 0.209 nan 8.240 nan 0.000 0.519 102 G N 2.037 110.920 108.800 0.138 0.000 2.215 102 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.198 102 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.198 102 G C -0.455 174.582 174.900 0.228 0.000 1.047 102 G CA -0.723 44.498 45.100 0.202 0.000 0.747 102 G HN 0.522 nan 8.290 nan 0.000 0.495 103 N N -0.792 118.024 118.700 0.194 0.000 2.328 103 N HA 0.869 5.608 4.740 -0.000 0.000 0.299 103 N C -0.692 174.849 175.510 0.052 0.000 1.179 103 N CA -0.833 52.278 53.050 0.101 0.000 0.793 103 N CB 1.793 40.277 38.487 -0.005 0.000 1.366 103 N HN 0.494 nan 8.380 nan 0.000 0.493 104 F N -1.364 118.426 119.950 -0.267 0.000 2.641 104 F HA 0.678 5.205 4.527 -0.000 0.000 0.308 104 F C -1.069 174.638 175.800 -0.155 0.000 1.105 104 F CA -0.801 56.942 58.000 -0.429 0.000 0.964 104 F CB 1.724 40.036 39.000 -1.148 0.000 1.294 104 F HN 0.270 nan 8.300 nan 0.000 0.442 105 S N 2.939 118.590 115.700 -0.081 0.000 2.571 105 S HA 0.826 5.295 4.470 -0.000 0.000 0.284 105 S C -1.441 173.235 174.600 0.127 0.000 1.128 105 S CA -0.582 57.547 58.200 -0.119 0.000 0.970 105 S CB 0.892 63.997 63.200 -0.158 0.000 1.039 105 S HN 0.834 nan 8.310 nan 0.000 0.485 106 F N 1.799 121.754 119.950 0.008 0.000 2.563 106 F HA 0.978 5.505 4.527 -0.000 0.000 0.316 106 F C 0.416 176.246 175.800 0.049 0.000 1.076 106 F CA -0.267 57.770 58.000 0.061 0.000 0.921 106 F CB 0.942 40.011 39.000 0.115 0.000 1.209 106 F HN 1.023 nan 8.300 nan 0.000 0.462 129 D N 3.788 124.158 120.400 -0.050 0.000 2.229 129 D HA 0.606 5.246 4.640 -0.000 0.000 0.249 129 D C -0.733 175.449 176.300 -0.197 0.000 1.027 129 D CA -0.231 53.718 54.000 -0.085 0.000 0.923 129 D CB 3.039 43.851 40.800 0.019 0.000 1.174 129 D HN 0.203 nan 8.370 nan 0.000 0.443 130 V N 1.706 121.368 119.914 -0.420 0.000 2.462 130 V HA 0.220 4.340 4.120 -0.000 0.000 0.288 130 V C -0.233 175.504 176.094 -0.596 0.000 1.020 130 V CA -0.569 61.387 62.300 -0.574 0.000 0.857 130 V CB 1.806 33.027 31.823 -1.002 0.000 1.013 130 V HN 0.511 nan 8.190 nan 0.000 0.431 131 T N 4.182 118.506 114.554 -0.382 0.000 2.824 131 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 131 T C -0.313 174.163 174.700 -0.374 0.000 0.995 131 T CA -0.503 61.378 62.100 -0.364 0.000 1.009 131 T CB 1.943 70.658 68.868 -0.255 0.000 0.955 131 T HN 0.305 nan 8.240 nan 0.000 0.452 132 V N 3.646 123.239 119.914 -0.535 0.000 2.378 132 V HA 0.389 4.509 4.120 -0.000 0.000 0.288 132 V C 0.045 175.960 176.094 -0.299 0.000 1.016 132 V CA -0.971 61.056 62.300 -0.454 0.000 0.840 132 V CB 1.345 32.707 31.823 -0.768 0.000 0.994 132 V HN 0.885 nan 8.190 nan 0.000 0.431 133 N N 5.029 123.628 118.700 -0.169 0.000 2.457 133 N HA 0.582 5.322 4.740 -0.000 0.000 0.250 133 N C -1.122 174.324 175.510 -0.107 0.000 0.982 133 N CA -0.518 52.453 53.050 -0.133 0.000 0.941 133 N CB 0.806 39.212 38.487 -0.134 0.000 1.120 133 N HN 0.581 nan 8.380 nan 0.000 0.505 134 L N 3.247 124.424 121.223 -0.077 0.000 2.325 134 L HA 0.721 5.061 4.340 -0.000 0.000 0.278 134 L C -0.276 176.477 176.870 -0.195 0.000 1.023 134 L CA -0.731 54.058 54.840 -0.085 0.000 0.811 134 L CB 1.805 43.891 42.059 0.045 0.000 1.249 134 L HN 0.244 nan 8.230 nan 0.000 0.431 135 V N 2.419 122.177 119.914 -0.259 0.000 3.253 135 V HA 0.477 4.597 4.120 -0.000 0.000 0.300 135 V C -0.996 174.955 176.094 -0.238 0.000 1.398 135 V CA -0.705 61.415 62.300 -0.299 0.000 1.067 135 V CB 2.929 34.403 31.823 -0.582 0.000 1.102 135 V HN 0.735 nan 8.190 nan 0.000 0.455 136 R N 2.258 122.651 120.500 -0.178 0.000 2.543 136 R HA 0.391 4.731 4.340 -0.000 0.000 0.268 136 R C -1.873 174.424 176.300 -0.005 0.000 1.067 136 R CA -1.263 54.740 56.100 -0.162 0.000 1.142 136 R CB 0.628 30.708 30.300 -0.365 0.000 1.110 136 R HN 0.530 nan 8.270 nan 0.000 0.549 137 P HA -0.253 nan 4.420 nan 0.000 0.223 137 P C 0.587 177.966 177.300 0.131 0.000 0.816 137 P CA 1.468 64.609 63.100 0.068 0.000 1.074 137 P CB -0.240 31.500 31.700 0.066 0.000 0.700 138 G N -1.671 107.224 108.800 0.159 0.000 3.211 138 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.235 138 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.235 138 G C 0.654 175.649 174.900 0.158 0.000 1.032 138 G CA -0.088 45.082 45.100 0.117 0.000 1.819 138 G HN 0.276 nan 8.290 nan 0.000 0.590 139 Y N 0.679 121.009 120.300 0.050 0.000 2.439 139 Y HA -0.079 4.471 4.550 -0.000 0.000 0.292 139 Y C 2.561 178.471 175.900 0.017 0.000 1.130 139 Y CA 0.952 59.077 58.100 0.042 0.000 1.254 139 Y CB -0.023 38.451 38.460 0.023 0.000 1.000 139 Y HN 0.392 nan 8.280 nan 0.000 0.554 140 R N -0.288 120.219 120.500 0.011 0.000 2.139 140 R HA -0.167 4.173 4.340 -0.000 0.000 0.243 140 R C 1.786 178.008 176.300 -0.130 0.000 1.145 140 R CA 1.787 57.846 56.100 -0.068 0.000 0.976 140 R CB -0.586 29.709 30.300 -0.009 0.000 0.866 140 R HN 0.306 nan 8.270 nan 0.000 0.449 141 V N 0.710 120.561 119.914 -0.106 0.000 2.636 141 V HA -0.252 3.868 4.120 -0.000 0.000 0.258 141 V C 2.040 178.046 176.094 -0.147 0.000 1.092 141 V CA 1.983 64.220 62.300 -0.104 0.000 1.110 141 V CB -0.486 31.289 31.823 -0.081 0.000 0.685 141 V HN 0.584 nan 8.190 nan 0.000 0.481 142 A N -1.946 120.720 122.820 -0.256 0.000 2.390 142 A HA 0.196 4.516 4.320 -0.000 0.000 0.232 142 A C 1.823 179.236 177.584 -0.285 0.000 1.233 142 A CA 0.007 51.878 52.037 -0.276 0.000 0.907 142 A CB 0.136 18.922 19.000 -0.357 0.000 0.967 142 A HN 0.320 nan 8.150 nan 0.000 0.512 143 K N 0.369 120.608 120.400 -0.269 0.000 2.402 143 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 143 K C 0.562 177.102 176.600 -0.100 0.000 1.077 143 K CA 0.029 56.207 56.287 -0.181 0.000 1.051 143 K CB 0.517 32.914 32.500 -0.173 0.000 0.907 143 K HN 0.752 nan 8.250 nan 0.000 0.554 144 R N 0.664 121.109 120.500 -0.092 0.000 2.577 144 R HA 0.228 4.568 4.340 -0.000 0.000 0.269 144 R C -0.078 176.191 176.300 -0.052 0.000 1.084 144 R CA -0.368 55.696 56.100 -0.059 0.000 1.163 144 R CB 0.551 30.820 30.300 -0.052 0.000 1.100 144 R HN -0.304 nan 8.270 nan 0.000 0.547 145 D N 0.569 120.946 120.400 -0.038 0.000 2.120 145 D HA -0.030 4.610 4.640 -0.000 0.000 0.202 145 D C -0.153 176.128 176.300 -0.031 0.000 0.972 145 D CA 1.336 55.316 54.000 -0.033 0.000 0.837 145 D CB 0.132 40.917 40.800 -0.025 0.000 0.989 145 D HN 0.409 nan 8.370 nan 0.000 0.469 146 K N 0.591 120.974 120.400 -0.029 0.000 2.298 146 K HA 0.477 4.797 4.320 -0.000 0.000 0.280 146 K C 0.447 177.028 176.600 -0.031 0.000 1.032 146 K CA 0.018 56.289 56.287 -0.026 0.000 0.958 146 K CB 1.221 33.708 32.500 -0.022 0.000 0.978 146 K HN -0.004 nan 8.250 nan 0.000 0.472 147 A N 1.682 124.485 122.820 -0.028 0.000 2.681 147 A HA -0.220 4.100 4.320 -0.000 0.000 0.304 147 A C 0.616 178.177 177.584 -0.038 0.000 1.516 147 A CA 1.005 53.024 52.037 -0.030 0.000 0.837 147 A CB -2.358 16.625 19.000 -0.027 0.000 0.998 147 A HN 0.832 nan 8.150 nan 0.000 0.466 148 S N -1.479 114.195 115.700 -0.044 0.000 2.580 148 S HA 0.602 5.072 4.470 -0.000 0.000 0.261 148 S C 0.148 174.715 174.600 -0.055 0.000 1.366 148 S CA 0.573 58.737 58.200 -0.059 0.000 0.996 148 S CB 1.082 64.243 63.200 -0.066 0.000 0.902 148 S HN 1.262 nan 8.310 nan 0.000 0.566 149 R N -0.457 120.003 120.500 -0.067 0.000 2.664 149 R HA 0.473 4.813 4.340 -0.000 0.000 0.266 149 R C -1.056 175.208 176.300 -0.060 0.000 1.046 149 R CA -0.146 55.922 56.100 -0.053 0.000 0.885 149 R CB 1.929 32.202 30.300 -0.046 0.000 1.254 149 R HN 0.834 nan 8.270 nan 0.000 0.465 150 S N 3.196 118.873 115.700 -0.039 0.000 2.548 150 S HA 0.361 4.831 4.470 -0.000 0.000 0.277 150 S C 0.198 174.794 174.600 -0.007 0.000 1.315 150 S CA -0.587 57.597 58.200 -0.026 0.000 1.050 150 S CB 0.269 63.465 63.200 -0.007 0.000 0.918 150 S HN 0.409 nan 8.310 nan 0.000 0.497 151 I N 6.287 126.868 120.570 0.019 0.000 2.587 151 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 151 I C -1.874 174.292 176.117 0.082 0.000 1.134 151 I CA -2.229 59.113 61.300 0.071 0.000 1.410 151 I CB -0.184 37.917 38.000 0.168 0.000 1.392 151 I HN 0.479 nan 8.210 nan 0.000 0.545 152 P HA 0.011 nan 4.420 nan 0.000 0.265 152 P C 1.162 178.519 177.300 0.096 0.000 1.187 152 P CA 0.137 63.278 63.100 0.068 0.000 0.766 152 P CB 0.388 32.120 31.700 0.054 0.000 0.820 153 T N 0.012 114.609 114.554 0.072 0.000 2.869 153 T HA -0.214 4.136 4.350 -0.000 0.000 0.270 153 T C 1.221 175.967 174.700 0.076 0.000 1.082 153 T CA 1.304 63.445 62.100 0.069 0.000 1.123 153 T CB -0.468 68.430 68.868 0.050 0.000 0.856 153 T HN 0.241 nan 8.240 nan 0.000 0.499 154 K N 0.342 120.795 120.400 0.089 0.000 2.155 154 K HA 0.050 4.370 4.320 -0.000 0.000 0.203 154 K C 2.069 178.747 176.600 0.131 0.000 1.052 154 K CA 1.077 57.421 56.287 0.096 0.000 0.948 154 K CB -0.427 32.131 32.500 0.097 0.000 0.728 154 K HN 0.496 nan 8.250 nan 0.000 0.448 155 H N 0.140 119.234 119.070 0.042 0.000 2.553 155 H HA 0.215 4.771 4.556 -0.000 0.000 0.265 155 H C -0.256 175.101 175.328 0.048 0.000 0.964 155 H CA -0.046 56.029 56.048 0.045 0.000 1.156 155 H CB 0.413 30.204 29.762 0.049 0.000 1.411 155 H HN -0.143 nan 8.280 nan 0.000 0.558 156 R N 0.946 121.500 120.500 0.090 0.000 2.438 156 R HA 0.079 4.419 4.340 -0.000 0.000 0.287 156 R C -0.302 175.996 176.300 -0.003 0.000 1.077 156 R CA -0.650 55.482 56.100 0.054 0.000 1.034 156 R CB 0.771 31.114 30.300 0.072 0.000 0.993 156 R HN 0.169 nan 8.270 nan 0.000 0.459 157 L N 2.689 123.897 121.223 -0.025 0.000 2.473 157 L HA 0.088 4.428 4.340 -0.000 0.000 0.268 157 L C -0.354 176.527 176.870 0.017 0.000 1.215 157 L CA 0.412 55.235 54.840 -0.029 0.000 0.823 157 L CB 0.445 42.478 42.059 -0.045 0.000 1.099 157 L HN 0.554 nan 8.230 nan 0.000 0.483 158 N N 2.839 121.555 118.700 0.026 0.000 2.328 158 N HA 0.513 5.252 4.740 -0.000 0.000 0.299 158 N C -2.250 173.297 175.510 0.063 0.000 1.179 158 N CA -1.317 51.758 53.050 0.042 0.000 0.793 158 N CB 1.086 39.587 38.487 0.025 0.000 1.366 158 N HN 0.292 nan 8.380 nan 0.000 0.493 159 P HA -0.210 nan 4.420 nan 0.000 0.215 159 P C 0.753 178.014 177.300 -0.065 0.000 1.157 159 P CA 1.742 64.879 63.100 0.061 0.000 0.874 159 P CB 0.158 31.887 31.700 0.049 0.000 0.790 160 A N 0.038 122.826 122.820 -0.053 0.000 1.865 160 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 160 A C 2.023 179.582 177.584 -0.042 0.000 1.191 160 A CA 2.129 54.123 52.037 -0.072 0.000 0.623 160 A CB -1.533 17.444 19.000 -0.039 0.000 0.826 160 A HN 0.131 nan 8.150 nan 0.000 0.444 161 D N -0.123 120.277 120.400 0.001 0.000 2.264 161 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 161 D C 2.040 178.383 176.300 0.071 0.000 0.966 161 D CA 1.191 55.209 54.000 0.029 0.000 0.864 161 D CB -0.111 40.701 40.800 0.019 0.000 0.933 161 D HN 0.482 nan 8.370 nan 0.000 0.499 162 A N 0.693 123.560 122.820 0.079 0.000 1.861 162 A HA -0.048 4.272 4.320 -0.000 0.000 0.212 162 A C 2.518 180.193 177.584 0.152 0.000 1.199 162 A CA 0.551 52.704 52.037 0.194 0.000 0.613 162 A CB -0.685 18.505 19.000 0.316 0.000 0.846 162 A HN 0.086 nan 8.150 nan 0.000 0.446 163 V N 0.554 120.384 119.914 -0.140 0.000 2.324 163 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 163 V C 2.962 178.992 176.094 -0.107 0.000 1.060 163 V CA 2.067 64.168 62.300 -0.333 0.000 1.042 163 V CB -1.570 29.935 31.823 -0.529 0.000 0.650 163 V HN 0.625 nan 8.190 nan 0.000 0.450 164 A N 0.232 123.030 122.820 -0.037 0.000 1.827 164 A HA -0.262 4.057 4.320 -0.000 0.000 0.215 164 A C 2.076 179.701 177.584 0.068 0.000 1.212 164 A CA 2.135 54.179 52.037 0.011 0.000 0.624 164 A CB -1.051 17.973 19.000 0.040 0.000 0.853 164 A HN 0.491 nan 8.150 nan 0.000 0.450 165 F N 0.906 120.859 119.950 0.006 0.000 2.063 165 F HA -0.323 4.204 4.527 -0.000 0.000 0.296 165 F C 1.954 177.782 175.800 0.046 0.000 1.093 165 F CA 2.278 60.297 58.000 0.032 0.000 1.229 165 F CB -0.504 38.525 39.000 0.048 0.000 0.971 165 F HN 0.264 nan 8.300 nan 0.000 0.491 166 I N 0.108 120.668 120.570 -0.018 0.000 2.072 166 I HA -0.304 3.866 4.170 -0.000 0.000 0.235 166 I C 2.511 178.544 176.117 -0.139 0.000 1.058 166 I CA 1.946 63.177 61.300 -0.115 0.000 1.320 166 I CB -0.991 37.028 38.000 0.033 0.000 1.047 166 I HN 0.223 nan 8.210 nan 0.000 0.397 167 E N 0.796 120.941 120.200 -0.092 0.000 2.187 167 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 167 E C 1.894 178.444 176.600 -0.083 0.000 1.004 167 E CA 1.471 57.818 56.400 -0.087 0.000 0.813 167 E CB -0.072 29.573 29.700 -0.092 0.000 0.736 167 E HN 0.312 nan 8.360 nan 0.000 0.468 168 S N -0.407 115.234 115.700 -0.097 0.000 2.803 168 S HA -0.013 4.457 4.470 -0.000 0.000 0.226 168 S C -0.595 173.944 174.600 -0.102 0.000 0.962 168 S CA 0.627 58.773 58.200 -0.089 0.000 0.968 168 S CB -0.190 62.969 63.200 -0.068 0.000 0.786 168 S HN 0.198 nan 8.310 nan 0.000 0.527 169 T N 1.714 116.224 114.554 -0.074 0.000 3.505 169 T HA 0.262 4.612 4.350 -0.000 0.000 0.308 169 T C -1.553 173.316 174.700 0.281 0.000 0.767 169 T CA -0.535 61.613 62.100 0.080 0.000 1.194 169 T CB 0.072 68.886 68.868 -0.091 0.000 0.997 169 T HN 0.218 nan 8.240 nan 0.000 0.504 170 Y N 1.105 121.346 120.300 -0.098 0.000 3.457 170 Y HA -0.162 4.388 4.550 -0.000 0.000 0.215 170 Y C 0.421 176.271 175.900 -0.083 0.000 1.435 170 Y CA 0.876 58.929 58.100 -0.079 0.000 1.569 170 Y CB -2.194 36.225 38.460 -0.068 0.000 1.518 170 Y HN 1.026 nan 8.280 nan 0.000 0.580 171 D N -3.798 116.604 120.400 0.003 0.000 2.943 171 D HA 0.573 5.213 4.640 -0.000 0.000 0.331 171 D C -1.319 174.947 176.300 -0.057 0.000 1.375 171 D CA -0.512 53.469 54.000 -0.032 0.000 0.746 171 D CB 0.541 41.317 40.800 -0.040 0.000 1.322 171 D HN 0.008 nan 8.370 nan 0.000 0.454 172 V N -0.204 119.671 119.914 -0.065 0.000 3.113 172 V HA 0.602 4.722 4.120 -0.000 0.000 0.316 172 V C 0.738 176.785 176.094 -0.078 0.000 1.125 172 V CA -0.422 61.837 62.300 -0.068 0.000 1.026 172 V CB 1.394 33.183 31.823 -0.058 0.000 1.080 172 V HN 0.860 nan 8.190 nan 0.000 0.444 173 E N 0.579 120.729 120.200 -0.083 0.000 3.788 173 E HA 0.326 4.675 4.350 -0.000 0.000 0.520 173 E C 0.167 176.727 176.600 -0.067 0.000 0.441 173 E CA -0.452 55.887 56.400 -0.101 0.000 3.107 173 E CB -0.206 29.413 29.700 -0.135 0.000 2.281 173 E HN 0.234 nan 8.360 nan 0.000 0.492 174 V N 0.000 119.870 119.914 -0.073 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 174 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556