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 1m1k_1_F 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 0.000 175.867 175.800 0.111 0.000 0.967 10 F CA 0.000 58.068 58.000 0.113 0.000 1.383 10 F CB 0.000 39.073 39.000 0.121 0.000 1.145 11 H N 2.212 120.415 119.070 -1.445 0.000 2.190 11 H HA 0.309 4.865 4.556 -0.000 0.000 0.357 11 H C 1.187 176.286 175.328 -0.381 0.000 1.993 11 H CA 0.979 56.569 56.048 -0.762 0.000 1.395 11 H CB 0.111 29.311 29.762 -0.936 0.000 1.620 11 H HN 0.740 nan 8.280 nan 0.000 0.530 12 E N -1.892 117.969 120.200 -0.566 0.000 5.052 12 E HA -0.215 4.135 4.350 -0.000 0.000 0.167 12 E C 0.844 177.311 176.600 -0.223 0.000 1.146 12 E CA 1.588 57.718 56.400 -0.449 0.000 2.262 12 E CB -0.790 28.505 29.700 -0.676 0.000 1.785 12 E HN 0.564 nan 8.360 nan 0.000 0.455 13 M N -0.378 119.107 119.600 -0.192 0.000 2.404 13 M HA 0.236 4.716 4.480 -0.000 0.000 0.271 13 M C 1.211 177.521 176.300 0.016 0.000 1.128 13 M CA 0.375 55.639 55.300 -0.060 0.000 0.982 13 M CB 0.582 33.162 32.600 -0.033 0.000 1.445 13 M HN 0.085 nan 8.290 nan 0.000 0.495 14 R N 0.827 121.313 120.500 -0.022 0.000 2.469 14 R HA 0.157 4.497 4.340 -0.000 0.000 0.250 14 R C 0.015 176.285 176.300 -0.049 0.000 0.909 14 R CA 0.161 56.265 56.100 0.006 0.000 1.050 14 R CB 0.871 31.233 30.300 0.103 0.000 1.256 14 R HN 0.537 nan 8.270 nan 0.000 0.550 15 E N 2.677 122.844 120.200 -0.054 0.000 2.257 15 E HA 0.264 4.614 4.350 -0.000 0.000 0.278 15 E C -2.368 174.119 176.600 -0.188 0.000 1.049 15 E CA -2.098 54.263 56.400 -0.065 0.000 0.876 15 E CB 0.419 30.120 29.700 0.001 0.000 1.035 15 E HN -0.179 nan 8.360 nan 0.000 0.419 16 P HA -0.150 nan 4.420 nan 0.000 0.274 16 P C -0.685 176.106 177.300 -0.849 0.000 1.224 16 P CA 0.484 63.203 63.100 -0.634 0.000 0.803 16 P CB 0.341 31.537 31.700 -0.839 0.000 0.876 17 R N -0.817 119.197 120.500 -0.810 0.000 2.753 17 R HA 0.480 4.820 4.340 -0.000 0.000 0.272 17 R C -1.612 174.562 176.300 -0.210 0.000 1.034 17 R CA -0.871 54.969 56.100 -0.433 0.000 0.869 17 R CB 0.412 30.603 30.300 -0.182 0.000 1.264 17 R HN 0.188 nan 8.270 nan 0.000 0.481 18 I N 1.553 122.137 120.570 0.023 0.000 2.325 18 I HA 0.203 4.373 4.170 -0.000 0.000 0.291 18 I C -0.147 175.969 176.117 -0.001 0.000 1.019 18 I CA -0.158 61.182 61.300 0.067 0.000 1.302 18 I CB 1.437 39.537 38.000 0.166 0.000 1.401 18 I HN 0.579 nan 8.210 nan 0.000 0.485 19 E N 9.316 129.485 120.200 -0.051 0.000 2.141 19 E HA 0.250 4.600 4.350 -0.000 0.000 0.259 19 E C -0.995 175.569 176.600 -0.061 0.000 0.883 19 E CA -0.687 55.673 56.400 -0.067 0.000 0.744 19 E CB 0.849 30.467 29.700 -0.135 0.000 1.150 19 E HN 0.604 nan 8.360 nan 0.000 0.420 20 K N -0.133 120.242 120.400 -0.041 0.000 7.559 20 K HA -0.144 4.176 4.320 -0.000 0.000 0.589 20 K C -1.829 174.724 176.600 -0.080 0.000 2.590 20 K CA 0.379 56.630 56.287 -0.058 0.000 2.018 20 K CB -0.965 31.499 32.500 -0.060 0.000 2.068 20 K HN 0.159 nan 8.250 nan 0.000 0.260 21 V N 3.106 122.953 119.914 -0.112 0.000 2.482 21 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 21 V C -0.356 175.604 176.094 -0.223 0.000 1.026 21 V CA -0.930 61.276 62.300 -0.155 0.000 0.856 21 V CB 1.831 33.577 31.823 -0.128 0.000 1.001 21 V HN 0.546 nan 8.190 nan 0.000 0.424 22 V N 5.831 125.620 119.914 -0.209 0.000 2.364 22 V HA 0.384 4.504 4.120 -0.000 0.000 0.272 22 V C 0.115 176.081 176.094 -0.213 0.000 1.036 22 V CA -0.532 61.651 62.300 -0.195 0.000 0.880 22 V CB 1.665 33.397 31.823 -0.151 0.000 0.991 22 V HN 0.744 nan 8.190 nan 0.000 0.460 23 V N 3.501 123.276 119.914 -0.232 0.000 2.328 23 V HA 0.654 4.774 4.120 -0.000 0.000 0.278 23 V C -0.351 175.703 176.094 -0.066 0.000 1.021 23 V CA -0.240 61.942 62.300 -0.196 0.000 0.838 23 V CB 1.030 32.663 31.823 -0.317 0.000 0.999 23 V HN 0.999 nan 8.190 nan 0.000 0.447 24 H N 6.062 125.046 119.070 -0.143 0.000 2.806 24 H HA 0.607 5.163 4.556 -0.000 0.000 0.367 24 H C -1.734 173.541 175.328 -0.089 0.000 1.136 24 H CA -1.457 54.527 56.048 -0.107 0.000 1.178 24 H CB 2.320 32.020 29.762 -0.103 0.000 1.718 24 H HN 0.699 nan 8.280 nan 0.000 0.540 25 M N 3.592 122.732 119.600 -0.766 0.000 2.103 25 M HA 0.243 4.723 4.480 -0.000 0.000 0.350 25 M C 0.651 176.462 176.300 -0.816 0.000 1.100 25 M CA -0.724 54.176 55.300 -0.668 0.000 1.042 25 M CB 1.465 33.888 32.600 -0.294 0.000 1.368 25 M HN 0.831 nan 8.290 nan 0.000 0.404 26 G N 5.142 113.412 108.800 -0.883 0.000 2.778 26 G HA2 0.336 4.296 3.960 -0.000 0.000 0.287 26 G HA3 0.336 4.296 3.960 -0.000 0.000 0.287 26 G C 0.224 175.026 174.900 -0.163 0.000 0.747 26 G CA -0.256 44.702 45.100 -0.236 0.000 1.961 26 G HN 0.655 nan 8.290 nan 0.000 0.539 27 I N 0.452 120.904 120.570 -0.197 0.000 3.432 27 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 27 I C 1.505 177.451 176.117 -0.285 0.000 1.127 27 I CA -0.529 60.619 61.300 -0.252 0.000 0.962 27 I CB 1.071 38.897 38.000 -0.291 0.000 1.550 27 I HN 0.291 nan 8.210 nan 0.000 0.736 28 G N 0.115 108.597 108.800 -0.530 0.000 3.993 28 G HA2 0.476 4.436 3.960 -0.000 0.000 0.294 28 G HA3 0.476 4.436 3.960 -0.000 0.000 0.294 28 G C -0.443 174.242 174.900 -0.358 0.000 1.043 28 G CA 0.080 44.964 45.100 -0.361 0.000 0.839 28 G HN 0.870 nan 8.290 nan 0.000 0.516 36 N N 0.351 119.059 118.700 0.013 0.000 2.314 36 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 36 N C 1.467 176.976 175.510 -0.002 0.000 1.007 36 N CA 2.244 55.297 53.050 0.006 0.000 0.883 36 N CB -0.646 37.847 38.487 0.010 0.000 0.969 36 N HN 1.158 nan 8.380 nan 0.000 0.441 37 A N 0.840 123.655 122.820 -0.008 0.000 2.067 37 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 37 A C 2.121 179.690 177.584 -0.025 0.000 1.158 37 A CA 1.106 53.130 52.037 -0.022 0.000 0.661 37 A CB -0.521 18.453 19.000 -0.043 0.000 0.801 37 A HN 0.454 nan 8.150 nan 0.000 0.452 38 E N 0.430 120.617 120.200 -0.022 0.000 2.070 38 E HA -0.244 4.106 4.350 -0.000 0.000 0.197 38 E C 1.393 177.984 176.600 -0.014 0.000 1.004 38 E CA 1.365 57.752 56.400 -0.021 0.000 0.805 38 E CB -0.324 29.366 29.700 -0.017 0.000 0.744 38 E HN 0.617 nan 8.360 nan 0.000 0.451 39 D N 0.938 121.333 120.400 -0.008 0.000 2.154 39 D HA -0.234 4.406 4.640 -0.000 0.000 0.190 39 D C 2.214 178.515 176.300 0.001 0.000 1.003 39 D CA 1.845 55.843 54.000 -0.003 0.000 0.849 39 D CB -0.547 40.252 40.800 -0.001 0.000 0.942 39 D HN 0.416 nan 8.370 nan 0.000 0.446 40 I N -1.433 119.138 120.570 0.001 0.000 2.315 40 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 40 I C 2.545 178.673 176.117 0.018 0.000 1.117 40 I CA 0.943 62.248 61.300 0.010 0.000 1.404 40 I CB -0.545 37.459 38.000 0.006 0.000 1.071 40 I HN -0.071 nan 8.210 nan 0.000 0.419 41 L N 1.650 122.875 121.223 0.003 0.000 2.083 41 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 41 L C 2.828 179.702 176.870 0.006 0.000 1.083 41 L CA 1.593 56.434 54.840 0.001 0.000 0.752 41 L CB -0.939 41.102 42.059 -0.030 0.000 0.899 41 L HN 0.438 nan 8.230 nan 0.000 0.433 42 G N -0.499 108.302 108.800 0.001 0.000 2.422 42 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 42 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 42 G C 1.404 176.316 174.900 0.020 0.000 1.146 42 G CA 0.532 45.634 45.100 0.003 0.000 0.769 42 G HN 0.430 nan 8.290 nan 0.000 0.547 43 E N -0.268 119.949 120.200 0.028 0.000 2.112 43 E HA 0.095 4.445 4.350 -0.000 0.000 0.190 43 E C 2.312 178.953 176.600 0.067 0.000 0.979 43 E CA 0.142 56.564 56.400 0.038 0.000 0.814 43 E CB -0.057 29.660 29.700 0.028 0.000 0.762 43 E HN 0.442 nan 8.360 nan 0.000 0.460 44 I N 1.584 122.209 120.570 0.090 0.000 2.454 44 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 44 I C 2.137 178.432 176.117 0.295 0.000 1.156 44 I CA 1.564 62.966 61.300 0.170 0.000 1.433 44 I CB 0.031 38.156 38.000 0.208 0.000 1.082 44 I HN 0.228 nan 8.210 nan 0.000 0.432 45 T N -3.472 111.184 114.554 0.169 0.000 3.111 45 T HA 0.373 4.723 4.350 -0.000 0.000 0.236 45 T C 1.404 176.149 174.700 0.075 0.000 0.984 45 T CA 0.592 62.759 62.100 0.112 0.000 1.195 45 T CB 0.543 69.359 68.868 -0.087 0.000 0.929 45 T HN 0.340 nan 8.240 nan 0.000 0.431 46 G N 1.523 110.344 108.800 0.035 0.000 2.173 46 G HA2 0.027 3.987 3.960 -0.000 0.000 0.142 46 G HA3 0.027 3.987 3.960 -0.000 0.000 0.142 46 G C -0.256 174.647 174.900 0.004 0.000 1.019 46 G CA 0.035 45.150 45.100 0.025 0.000 0.699 46 G HN 1.038 nan 8.290 nan 0.000 0.495 47 Q N -0.451 119.343 119.800 -0.010 0.000 2.426 47 Q HA 0.706 5.046 4.340 -0.000 0.000 0.278 47 Q C -0.010 175.976 176.000 -0.024 0.000 1.007 47 Q CA -1.289 54.503 55.803 -0.017 0.000 0.850 47 Q CB 0.883 29.606 28.738 -0.025 0.000 1.427 47 Q HN 0.185 nan 8.270 nan 0.000 0.391 48 M N 2.199 121.788 119.600 -0.019 0.000 2.226 48 M HA 0.068 4.548 4.480 -0.000 0.000 0.352 48 M C -2.026 174.258 176.300 -0.028 0.000 1.226 48 M CA -0.322 54.966 55.300 -0.020 0.000 0.943 48 M CB -0.435 32.155 32.600 -0.016 0.000 1.805 48 M HN 0.516 nan 8.290 nan 0.000 0.465 49 P HA 0.479 nan 4.420 nan 0.000 0.281 49 P C -1.155 176.131 177.300 -0.023 0.000 1.281 49 P CA -0.654 62.428 63.100 -0.030 0.000 0.811 49 P CB 0.963 32.646 31.700 -0.028 0.000 1.154 50 V N 1.304 121.206 119.914 -0.021 0.000 2.735 50 V HA 0.346 4.466 4.120 -0.000 0.000 0.310 50 V C 0.265 176.354 176.094 -0.008 0.000 1.061 50 V CA -0.918 61.372 62.300 -0.016 0.000 0.913 50 V CB 1.889 33.700 31.823 -0.020 0.000 1.005 50 V HN 0.462 nan 8.190 nan 0.000 0.428 51 R N 2.076 122.571 120.500 -0.008 0.000 2.811 51 R HA 0.244 4.584 4.340 -0.000 0.000 0.265 51 R C -0.173 176.128 176.300 0.001 0.000 1.026 51 R CA 0.116 56.213 56.100 -0.004 0.000 1.142 51 R CB 0.055 30.351 30.300 -0.007 0.000 1.027 51 R HN 0.673 nan 8.270 nan 0.000 0.465 52 T N 3.205 117.764 114.554 0.007 0.000 3.064 52 T HA 0.228 4.578 4.350 -0.000 0.000 0.367 52 T C -0.009 174.693 174.700 0.002 0.000 1.202 52 T CA -0.623 61.484 62.100 0.013 0.000 1.133 52 T CB 0.779 69.680 68.868 0.056 0.000 1.074 52 T HN 0.221 nan 8.240 nan 0.000 0.519 53 K N 1.617 122.014 120.400 -0.005 0.000 2.180 53 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 53 K C 0.215 176.811 176.600 -0.007 0.000 1.014 53 K CA -0.507 55.776 56.287 -0.007 0.000 0.913 53 K CB 0.636 33.131 32.500 -0.008 0.000 1.008 53 K HN 0.566 nan 8.250 nan 0.000 0.490 54 A N 1.517 124.334 122.820 -0.005 0.000 2.386 54 A HA 0.510 4.830 4.320 -0.000 0.000 0.308 54 A C -1.038 176.545 177.584 -0.002 0.000 1.128 54 A CA -0.806 51.229 52.037 -0.004 0.000 0.789 54 A CB 1.081 20.082 19.000 0.000 0.000 1.325 54 A HN 0.613 nan 8.150 nan 0.000 0.437 55 K N 0.736 121.135 120.400 -0.002 0.000 2.208 55 K HA 0.714 5.034 4.320 -0.000 0.000 0.247 55 K C -0.954 175.649 176.600 0.006 0.000 0.953 55 K CA -0.674 55.613 56.287 0.000 0.000 0.837 55 K CB 1.587 34.085 32.500 -0.004 0.000 1.131 55 K HN 0.782 nan 8.250 nan 0.000 0.431 56 R N -0.212 120.292 120.500 0.008 0.000 0.993 56 R HA -0.116 4.224 4.340 -0.000 0.000 0.431 56 R C -1.045 175.268 176.300 0.021 0.000 1.365 56 R CA 0.280 56.388 56.100 0.013 0.000 1.251 56 R CB -0.981 29.325 30.300 0.011 0.000 3.538 56 R HN 0.662 nan 8.270 nan 0.000 0.512 57 T N 2.562 117.131 114.554 0.025 0.000 2.771 57 T HA 0.565 4.915 4.350 -0.000 0.000 0.291 57 T C -0.168 174.555 174.700 0.038 0.000 0.954 57 T CA -0.501 61.621 62.100 0.037 0.000 1.045 57 T CB 1.227 70.117 68.868 0.037 0.000 0.917 57 T HN 0.289 nan 8.240 nan 0.000 0.484 58 V N 1.949 121.894 119.914 0.053 0.000 3.159 58 V HA 0.526 4.646 4.120 -0.000 0.000 0.308 58 V C 1.482 177.615 176.094 0.065 0.000 1.190 58 V CA -0.800 61.529 62.300 0.048 0.000 1.037 58 V CB 2.033 33.880 31.823 0.040 0.000 1.060 58 V HN 0.895 nan 8.190 nan 0.000 0.437 59 G N 0.723 109.550 108.800 0.044 0.000 2.475 59 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 59 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 59 G C 0.625 175.565 174.900 0.066 0.000 1.125 59 G CA 1.018 46.139 45.100 0.035 0.000 0.755 59 G HN 0.939 nan 8.290 nan 0.000 0.565 60 E N 0.017 120.268 120.200 0.085 0.000 3.187 60 E HA 0.135 4.485 4.350 -0.000 0.000 0.297 60 E C 0.248 176.978 176.600 0.217 0.000 1.515 60 E CA -0.772 55.699 56.400 0.118 0.000 1.641 60 E CB -1.223 28.529 29.700 0.087 0.000 1.314 60 E HN 0.437 nan 8.360 nan 0.000 0.462 61 F N 1.167 121.131 119.950 0.023 0.000 3.054 61 F HA -0.289 4.238 4.527 -0.000 0.000 0.264 61 F C -0.190 175.627 175.800 0.029 0.000 0.956 61 F CA 0.336 58.350 58.000 0.024 0.000 0.882 61 F CB -0.248 38.767 39.000 0.025 0.000 0.841 61 F HN 0.313 nan 8.300 nan 0.000 0.720 62 D N 1.493 122.033 120.400 0.234 0.000 2.483 62 D HA 0.259 4.899 4.640 -0.000 0.000 0.281 62 D C 0.861 177.224 176.300 0.105 0.000 1.174 62 D CA -0.263 53.806 54.000 0.115 0.000 0.938 62 D CB -0.136 40.710 40.800 0.076 0.000 1.002 62 D HN 0.425 nan 8.370 nan 0.000 0.501 63 I N -0.877 119.768 120.570 0.126 0.000 3.526 63 I HA 0.349 4.519 4.170 -0.000 0.000 0.294 63 I C 1.125 177.277 176.117 0.058 0.000 1.229 63 I CA -0.536 60.823 61.300 0.098 0.000 1.408 63 I CB 0.021 38.101 38.000 0.134 0.000 1.127 63 I HN -0.060 nan 8.210 nan 0.000 0.439 64 R N 2.973 123.497 120.500 0.041 0.000 2.480 64 R HA -0.082 4.258 4.340 -0.000 0.000 0.303 64 R C 1.166 177.474 176.300 0.013 0.000 0.985 64 R CA 0.420 56.530 56.100 0.016 0.000 1.051 64 R CB 0.581 30.876 30.300 -0.009 0.000 0.935 64 R HN 0.480 nan 8.270 nan 0.000 0.410 65 E N 3.259 123.466 120.200 0.011 0.000 2.004 65 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 65 E C 0.283 176.884 176.600 0.002 0.000 0.985 65 E CA 1.029 57.433 56.400 0.007 0.000 0.832 65 E CB -0.240 29.464 29.700 0.006 0.000 0.787 65 E HN 0.762 nan 8.360 nan 0.000 0.466 66 G N 1.302 110.102 108.800 -0.001 0.000 2.356 66 G HA2 0.313 4.272 3.960 -0.000 0.000 0.273 66 G HA3 0.313 4.272 3.960 -0.000 0.000 0.273 66 G C -1.211 173.685 174.900 -0.006 0.000 1.213 66 G CA 0.215 45.312 45.100 -0.004 0.000 0.955 66 G HN 0.470 nan 8.290 nan 0.000 0.454 67 D N 1.485 121.881 120.400 -0.007 0.000 2.746 67 D HA 0.209 4.849 4.640 -0.000 0.000 0.211 67 D C -3.314 172.981 176.300 -0.008 0.000 1.242 67 D CA -1.605 52.389 54.000 -0.010 0.000 0.790 67 D CB 0.911 41.704 40.800 -0.012 0.000 1.744 67 D HN 0.103 nan 8.370 nan 0.000 0.520 68 P HA 0.347 nan 4.420 nan 0.000 0.267 68 P C 0.139 177.434 177.300 -0.009 0.000 1.209 68 P CA -0.113 62.983 63.100 -0.006 0.000 0.763 68 P CB 0.564 32.262 31.700 -0.004 0.000 0.816 69 I N 2.490 123.050 120.570 -0.018 0.000 3.578 69 I HA 0.404 4.574 4.170 -0.000 0.000 0.321 69 I C 0.555 176.640 176.117 -0.054 0.000 1.510 69 I CA -0.122 61.151 61.300 -0.045 0.000 1.002 69 I CB 0.639 38.619 38.000 -0.034 0.000 1.427 69 I HN 0.538 nan 8.210 nan 0.000 0.575 70 G N 1.327 110.105 108.800 -0.038 0.000 2.361 70 G HA2 0.539 4.499 3.960 -0.000 0.000 0.305 70 G HA3 0.539 4.499 3.960 -0.000 0.000 0.305 70 G C -1.912 172.989 174.900 0.001 0.000 1.367 70 G CA -0.052 45.021 45.100 -0.045 0.000 0.951 70 G HN 0.302 nan 8.290 nan 0.000 0.615 71 A N -0.305 122.511 122.820 -0.008 0.000 2.530 71 A HA 1.056 5.376 4.320 -0.000 0.000 0.288 71 A C -0.352 177.267 177.584 0.059 0.000 1.172 71 A CA 0.234 52.281 52.037 0.017 0.000 0.733 71 A CB 2.115 21.103 19.000 -0.020 0.000 1.320 71 A HN 1.860 nan 8.150 nan 0.000 0.419 72 K N -1.094 119.328 120.400 0.037 0.000 2.548 72 K HA 0.797 5.117 4.320 -0.000 0.000 0.282 72 K C -1.948 174.632 176.600 -0.034 0.000 1.006 72 K CA -0.800 55.508 56.287 0.035 0.000 0.892 72 K CB 2.024 34.545 32.500 0.037 0.000 1.499 72 K HN 0.658 nan 8.250 nan 0.000 0.433 73 V N 1.001 120.870 119.914 -0.074 0.000 2.655 73 V HA 0.324 4.444 4.120 -0.000 0.000 0.301 73 V C -0.935 175.073 176.094 -0.144 0.000 1.082 73 V CA -0.718 61.517 62.300 -0.109 0.000 0.899 73 V CB 1.755 33.496 31.823 -0.137 0.000 1.014 73 V HN 0.953 nan 8.190 nan 0.000 0.429 74 T N 3.486 117.973 114.554 -0.113 0.000 2.753 74 T HA 0.773 5.123 4.350 -0.000 0.000 0.297 74 T C -0.562 174.072 174.700 -0.110 0.000 0.981 74 T CA -0.434 61.599 62.100 -0.112 0.000 0.956 74 T CB 0.521 69.343 68.868 -0.077 0.000 0.936 74 T HN 0.381 nan 8.240 nan 0.000 0.463 75 L N 3.671 124.810 121.223 -0.140 0.000 2.309 75 L HA 0.652 4.992 4.340 -0.000 0.000 0.282 75 L C 0.666 177.495 176.870 -0.069 0.000 1.036 75 L CA -0.965 53.806 54.840 -0.115 0.000 0.806 75 L CB 1.476 43.430 42.059 -0.175 0.000 1.220 75 L HN 0.530 nan 8.230 nan 0.000 0.429 76 R N 1.884 122.361 120.500 -0.038 0.000 2.750 76 R HA 0.444 4.784 4.340 -0.000 0.000 0.281 76 R C -0.835 175.465 176.300 0.001 0.000 0.972 76 R CA -0.806 55.284 56.100 -0.016 0.000 0.912 76 R CB 1.966 32.258 30.300 -0.013 0.000 1.187 76 R HN 0.721 nan 8.270 nan 0.000 0.464 77 D N 0.919 121.327 120.400 0.013 0.000 3.639 77 D HA -0.257 4.383 4.640 -0.000 0.000 0.162 77 D C 0.862 177.181 176.300 0.032 0.000 1.054 77 D CA 1.593 55.607 54.000 0.023 0.000 1.085 77 D CB -0.233 40.578 40.800 0.017 0.000 0.547 77 D HN 0.726 nan 8.370 nan 0.000 0.595 78 E N 0.061 120.278 120.200 0.028 0.000 2.085 78 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 78 E C 2.175 178.799 176.600 0.041 0.000 0.994 78 E CA 1.324 57.743 56.400 0.031 0.000 0.801 78 E CB -0.157 29.558 29.700 0.024 0.000 0.743 78 E HN 0.343 nan 8.360 nan 0.000 0.453 79 M N 0.267 119.887 119.600 0.032 0.000 2.195 79 M HA -0.180 4.300 4.480 -0.000 0.000 0.260 79 M C 2.345 178.680 176.300 0.059 0.000 1.066 79 M CA 1.324 56.646 55.300 0.036 0.000 1.089 79 M CB -0.886 31.718 32.600 0.006 0.000 1.377 79 M HN 0.145 nan 8.290 nan 0.000 0.411 80 A N -0.268 122.582 122.820 0.050 0.000 1.903 80 A HA -0.085 4.235 4.320 -0.000 0.000 0.213 80 A C 2.068 179.741 177.584 0.150 0.000 1.185 80 A CA 0.993 53.074 52.037 0.074 0.000 0.628 80 A CB -0.352 18.671 19.000 0.039 0.000 0.830 80 A HN 0.517 nan 8.150 nan 0.000 0.446 81 E N 0.189 120.450 120.200 0.102 0.000 2.006 81 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 81 E C 1.773 178.418 176.600 0.075 0.000 0.993 81 E CA 1.207 57.653 56.400 0.078 0.000 0.808 81 E CB -0.328 29.392 29.700 0.033 0.000 0.764 81 E HN 0.650 nan 8.360 nan 0.000 0.449 82 E N -0.076 120.163 120.200 0.065 0.000 2.339 82 E HA -0.227 4.123 4.350 -0.000 0.000 0.201 82 E C 1.656 178.315 176.600 0.098 0.000 1.015 82 E CA 0.872 57.305 56.400 0.054 0.000 0.841 82 E CB -0.163 29.570 29.700 0.054 0.000 0.754 82 E HN 0.231 nan 8.360 nan 0.000 0.508 83 F N 0.326 120.278 119.950 0.004 0.000 2.274 83 F HA 0.070 4.597 4.527 -0.000 0.000 0.288 83 F C 1.852 177.676 175.800 0.040 0.000 1.069 83 F CA 0.468 58.479 58.000 0.017 0.000 1.343 83 F CB -0.004 39.005 39.000 0.014 0.000 1.089 83 F HN -0.149 nan 8.300 nan 0.000 0.517 84 L N 0.468 121.822 121.223 0.217 0.000 2.265 84 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 84 L C 1.703 178.561 176.870 -0.020 0.000 1.117 84 L CA 1.006 55.927 54.840 0.135 0.000 0.782 84 L CB -0.659 41.529 42.059 0.216 0.000 0.914 84 L HN 0.275 nan 8.230 nan 0.000 0.441 85 Q N -0.584 119.178 119.800 -0.062 0.000 2.452 85 Q HA -0.076 4.264 4.340 -0.000 0.000 0.214 85 Q C 1.108 177.042 176.000 -0.110 0.000 0.966 85 Q CA 1.200 56.934 55.803 -0.114 0.000 0.964 85 Q CB -0.006 28.656 28.738 -0.126 0.000 0.992 85 Q HN 0.648 nan 8.270 nan 0.000 0.517 86 T N -6.525 107.941 114.554 -0.146 0.000 3.265 86 T HA 0.218 4.568 4.350 -0.000 0.000 0.263 86 T C 1.645 176.242 174.700 -0.171 0.000 0.862 86 T CA 0.236 62.242 62.100 -0.156 0.000 0.900 86 T CB -0.362 68.390 68.868 -0.194 0.000 1.260 86 T HN 0.119 nan 8.240 nan 0.000 0.547 87 A N 2.601 125.268 122.820 -0.255 0.000 1.828 87 A HA 0.218 4.538 4.320 -0.000 0.000 0.215 87 A C 2.200 179.822 177.584 0.064 0.000 1.203 87 A CA 1.643 53.629 52.037 -0.085 0.000 0.614 87 A CB -1.252 17.736 19.000 -0.020 0.000 0.844 87 A HN 0.431 nan 8.150 nan 0.000 0.445 88 L N -0.293 120.936 121.223 0.010 0.000 2.011 88 L HA -0.245 4.095 4.340 -0.000 0.000 0.225 88 L C -0.232 176.543 176.870 -0.158 0.000 1.084 88 L CA 2.375 57.108 54.840 -0.178 0.000 0.791 88 L CB -1.966 40.054 42.059 -0.065 0.000 0.898 88 L HN 0.251 nan 8.230 nan 0.000 0.440 89 P HA -0.201 nan 4.420 nan 0.000 0.217 89 P C 1.583 178.856 177.300 -0.045 0.000 1.151 89 P CA 1.449 64.518 63.100 -0.051 0.000 0.849 89 P CB -0.039 31.641 31.700 -0.033 0.000 0.787 90 L N -2.740 118.467 121.223 -0.028 0.000 2.650 90 L HA 0.165 4.505 4.340 -0.000 0.000 0.235 90 L C 1.000 177.886 176.870 0.027 0.000 1.149 90 L CA -0.334 54.514 54.840 0.014 0.000 0.887 90 L CB -0.633 41.456 42.059 0.050 0.000 1.021 90 L HN -0.058 nan 8.230 nan 0.000 0.441 91 A N -0.220 122.556 122.820 -0.074 0.000 2.384 91 A HA 0.600 4.920 4.320 -0.000 0.000 0.312 91 A C 0.206 177.724 177.584 -0.109 0.000 1.113 91 A CA -0.525 51.442 52.037 -0.116 0.000 0.779 91 A CB 1.489 20.194 19.000 -0.491 0.000 1.307 91 A HN 0.212 nan 8.150 nan 0.000 0.436 92 E N 0.799 120.965 120.200 -0.057 0.000 2.419 92 E HA 0.240 4.590 4.350 -0.000 0.000 0.197 92 E C 0.028 176.610 176.600 -0.030 0.000 0.920 92 E CA -0.483 55.894 56.400 -0.039 0.000 1.085 92 E CB -0.351 29.344 29.700 -0.008 0.000 1.084 92 E HN 0.585 nan 8.360 nan 0.000 0.490 93 L N 1.386 122.615 121.223 0.009 0.000 2.594 93 L HA -0.092 4.248 4.340 -0.000 0.000 0.323 93 L C 0.190 177.099 176.870 0.065 0.000 1.306 93 L CA 0.682 55.551 54.840 0.048 0.000 0.841 93 L CB -0.143 41.970 42.059 0.090 0.000 1.055 93 L HN 0.397 nan 8.230 nan 0.000 0.565 94 A N -0.147 122.753 122.820 0.134 0.000 2.452 94 A HA 0.562 4.882 4.320 -0.000 0.000 0.294 94 A C -0.351 177.371 177.584 0.231 0.000 1.010 94 A CA -0.218 51.974 52.037 0.257 0.000 0.613 94 A CB 0.310 19.354 19.000 0.073 0.000 1.363 94 A HN 1.103 nan 8.150 nan 0.000 0.463 95 T N -1.606 113.073 114.554 0.208 0.000 0.541 95 T HA 0.238 4.588 4.350 -0.000 0.000 0.774 95 T C 1.373 176.201 174.700 0.213 0.000 0.992 95 T CA 1.738 63.906 62.100 0.114 0.000 4.077 95 T CB -1.930 66.942 68.868 0.007 0.000 2.303 95 T HN 3.032 nan 8.240 nan 0.000 0.398 96 S N -0.092 115.708 115.700 0.167 0.000 2.158 96 S HA -0.499 3.971 4.470 -0.000 0.000 0.217 96 S C 1.232 175.946 174.600 0.190 0.000 1.174 96 S CA 2.338 60.625 58.200 0.145 0.000 1.743 96 S CB -1.807 61.452 63.200 0.099 0.000 2.357 96 S HN 1.682 nan 8.310 nan 0.000 0.601 97 Q N 0.456 120.402 119.800 0.243 0.000 2.329 97 Q HA 0.412 4.752 4.340 -0.000 0.000 0.208 97 Q C -0.649 175.437 176.000 0.144 0.000 0.934 97 Q CA -0.148 55.766 55.803 0.184 0.000 0.951 97 Q CB -0.065 28.770 28.738 0.163 0.000 1.017 97 Q HN 0.670 nan 8.270 nan 0.000 0.490 98 F N -0.264 119.755 119.950 0.117 0.000 2.507 98 F HA 0.286 4.813 4.527 -0.000 0.000 0.327 98 F C 0.402 176.271 175.800 0.115 0.000 1.068 98 F CA -1.144 56.943 58.000 0.145 0.000 0.965 98 F CB 1.408 40.461 39.000 0.089 0.000 1.192 98 F HN -0.054 nan 8.300 nan 0.000 0.476 99 D N 0.583 121.137 120.400 0.257 0.000 2.361 99 D HA 0.079 4.719 4.640 -0.000 0.000 0.239 99 D C 0.200 176.602 176.300 0.170 0.000 1.200 99 D CA 0.355 54.455 54.000 0.167 0.000 0.915 99 D CB 0.762 41.638 40.800 0.126 0.000 1.170 99 D HN 0.475 nan 8.370 nan 0.000 0.444 100 D N -0.745 119.723 120.400 0.113 0.000 2.355 100 D HA 0.017 4.657 4.640 -0.000 0.000 0.218 100 D C 0.704 177.057 176.300 0.087 0.000 1.004 100 D CA 0.641 54.698 54.000 0.094 0.000 0.880 100 D CB 0.282 41.123 40.800 0.069 0.000 0.911 100 D HN 0.221 nan 8.370 nan 0.000 0.528 101 T N -1.020 113.589 114.554 0.093 0.000 3.092 101 T HA 0.377 4.727 4.350 -0.000 0.000 0.258 101 T C 1.353 176.108 174.700 0.092 0.000 1.031 101 T CA 0.198 62.344 62.100 0.076 0.000 0.925 101 T CB 0.748 69.652 68.868 0.060 0.000 1.036 101 T HN 0.229 nan 8.240 nan 0.000 0.544 102 G N 2.092 110.986 108.800 0.157 0.000 2.165 102 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.226 102 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.226 102 G C -0.291 174.792 174.900 0.304 0.000 1.035 102 G CA -0.496 44.742 45.100 0.229 0.000 0.744 102 G HN 0.567 nan 8.290 nan 0.000 0.501 103 N N -0.896 117.963 118.700 0.264 0.000 2.525 103 N HA 0.900 5.640 4.740 -0.000 0.000 0.288 103 N C -0.559 175.047 175.510 0.160 0.000 1.242 103 N CA -0.586 52.578 53.050 0.189 0.000 0.905 103 N CB 1.429 39.938 38.487 0.037 0.000 1.258 103 N HN 0.636 nan 8.380 nan 0.000 0.551 104 F N -2.236 117.575 119.950 -0.232 0.000 2.690 104 F HA 0.522 5.049 4.527 -0.000 0.000 0.311 104 F C -1.350 174.355 175.800 -0.157 0.000 1.111 104 F CA -0.934 56.808 58.000 -0.431 0.000 1.003 104 F CB 1.223 39.480 39.000 -1.239 0.000 1.283 104 F HN 0.294 nan 8.300 nan 0.000 0.442 105 S N 3.309 118.927 115.700 -0.136 0.000 2.532 105 S HA 0.880 5.350 4.470 -0.000 0.000 0.299 105 S C -1.219 173.432 174.600 0.085 0.000 1.105 105 S CA -0.517 57.592 58.200 -0.151 0.000 1.018 105 S CB 0.906 64.023 63.200 -0.139 0.000 1.021 105 S HN 0.959 nan 8.310 nan 0.000 0.483 106 F N 1.714 121.642 119.950 -0.036 0.000 2.629 106 F HA 0.990 5.517 4.527 -0.000 0.000 0.316 106 F C 0.203 176.024 175.800 0.035 0.000 1.081 106 F CA -0.204 57.821 58.000 0.042 0.000 0.954 106 F CB 0.940 40.010 39.000 0.116 0.000 1.337 106 F HN 1.018 nan 8.300 nan 0.000 0.474 129 D N 4.211 124.558 120.400 -0.089 0.000 2.181 129 D HA 0.624 5.264 4.640 -0.000 0.000 0.248 129 D C -0.814 175.370 176.300 -0.193 0.000 1.020 129 D CA -0.224 53.707 54.000 -0.116 0.000 0.891 129 D CB 3.063 43.861 40.800 -0.003 0.000 1.187 129 D HN 0.232 nan 8.370 nan 0.000 0.443 130 V N 1.882 121.554 119.914 -0.404 0.000 2.509 130 V HA 0.237 4.356 4.120 -0.000 0.000 0.289 130 V C -0.269 175.469 176.094 -0.593 0.000 1.026 130 V CA -0.584 61.418 62.300 -0.497 0.000 0.872 130 V CB 1.812 33.245 31.823 -0.649 0.000 1.017 130 V HN 0.570 nan 8.190 nan 0.000 0.436 131 T N 3.291 117.618 114.554 -0.379 0.000 2.895 131 T HA 0.744 5.094 4.350 -0.000 0.000 0.283 131 T C -0.400 174.085 174.700 -0.358 0.000 1.014 131 T CA -0.718 61.157 62.100 -0.374 0.000 1.037 131 T CB 2.227 70.941 68.868 -0.257 0.000 1.006 131 T HN 0.278 nan 8.240 nan 0.000 0.468 132 V N 2.711 122.328 119.914 -0.496 0.000 2.443 132 V HA 0.387 4.507 4.120 -0.000 0.000 0.293 132 V C -0.075 175.890 176.094 -0.214 0.000 1.021 132 V CA -0.952 61.135 62.300 -0.355 0.000 0.848 132 V CB 1.289 32.830 31.823 -0.470 0.000 0.998 132 V HN 0.930 nan 8.190 nan 0.000 0.424 133 N N 4.884 123.513 118.700 -0.120 0.000 2.422 133 N HA 0.626 5.366 4.740 -0.000 0.000 0.266 133 N C -1.219 174.248 175.510 -0.071 0.000 1.007 133 N CA -0.520 52.474 53.050 -0.094 0.000 0.941 133 N CB 0.901 39.320 38.487 -0.114 0.000 1.115 133 N HN 0.572 nan 8.380 nan 0.000 0.492 134 L N 3.391 124.586 121.223 -0.046 0.000 2.346 134 L HA 0.747 5.087 4.340 -0.000 0.000 0.274 134 L C -0.388 176.378 176.870 -0.173 0.000 1.007 134 L CA -0.776 54.026 54.840 -0.062 0.000 0.818 134 L CB 1.837 43.941 42.059 0.075 0.000 1.284 134 L HN 0.270 nan 8.230 nan 0.000 0.424 135 V N 2.281 122.045 119.914 -0.249 0.000 3.279 135 V HA 0.507 4.627 4.120 -0.000 0.000 0.296 135 V C -1.461 174.484 176.094 -0.249 0.000 1.470 135 V CA -0.767 61.362 62.300 -0.285 0.000 1.065 135 V CB 2.934 34.439 31.823 -0.531 0.000 1.124 135 V HN 0.870 nan 8.190 nan 0.000 0.461 136 R N 2.320 122.697 120.500 -0.204 0.000 2.598 136 R HA 0.554 4.894 4.340 -0.000 0.000 0.279 136 R C -2.149 174.133 176.300 -0.031 0.000 0.984 136 R CA -1.468 54.525 56.100 -0.178 0.000 0.999 136 R CB 0.423 30.533 30.300 -0.318 0.000 1.114 136 R HN 0.431 nan 8.270 nan 0.000 0.493 137 P HA -0.289 nan 4.420 nan 0.000 0.233 137 P C 0.822 178.194 177.300 0.120 0.000 1.141 137 P CA 2.335 65.467 63.100 0.053 0.000 0.951 137 P CB -0.112 31.610 31.700 0.038 0.000 0.778 138 G N -3.026 105.901 108.800 0.212 0.000 3.639 138 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.279 138 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.279 138 G C 0.575 175.598 174.900 0.205 0.000 1.312 138 G CA -0.255 44.949 45.100 0.172 0.000 1.355 138 G HN 0.211 nan 8.290 nan 0.000 0.595 139 Y N 0.786 121.120 120.300 0.057 0.000 2.395 139 Y HA 0.004 4.554 4.550 -0.000 0.000 0.293 139 Y C 2.627 178.540 175.900 0.022 0.000 1.123 139 Y CA 0.831 58.955 58.100 0.040 0.000 1.227 139 Y CB 0.082 38.552 38.460 0.016 0.000 1.012 139 Y HN 0.338 nan 8.280 nan 0.000 0.552 140 R N -0.299 120.250 120.500 0.082 0.000 2.170 140 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 140 R C 1.715 177.968 176.300 -0.079 0.000 1.145 140 R CA 1.606 57.703 56.100 -0.006 0.000 0.984 140 R CB -0.522 29.791 30.300 0.022 0.000 0.869 140 R HN 0.301 nan 8.270 nan 0.000 0.455 141 V N 0.825 120.696 119.914 -0.071 0.000 2.469 141 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 141 V C 2.225 178.239 176.094 -0.134 0.000 1.064 141 V CA 2.013 64.265 62.300 -0.081 0.000 1.066 141 V CB -0.486 31.304 31.823 -0.055 0.000 0.667 141 V HN 0.576 nan 8.190 nan 0.000 0.461 142 A N -1.724 120.946 122.820 -0.250 0.000 2.267 142 A HA 0.110 4.430 4.320 -0.000 0.000 0.213 142 A C 1.898 179.310 177.584 -0.287 0.000 1.192 142 A CA 0.297 52.155 52.037 -0.299 0.000 0.851 142 A CB 0.036 18.766 19.000 -0.451 0.000 0.881 142 A HN 0.344 nan 8.150 nan 0.000 0.494 143 K N 0.277 120.526 120.400 -0.251 0.000 2.374 143 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 143 K C 0.529 177.081 176.600 -0.079 0.000 1.040 143 K CA 0.038 56.234 56.287 -0.152 0.000 1.085 143 K CB 0.473 32.905 32.500 -0.114 0.000 0.873 143 K HN 0.754 nan 8.250 nan 0.000 0.539 144 R N 0.366 120.821 120.500 -0.074 0.000 2.546 144 R HA 0.268 4.608 4.340 -0.000 0.000 0.266 144 R C -0.005 176.269 176.300 -0.043 0.000 1.086 144 R CA -0.513 55.559 56.100 -0.046 0.000 1.160 144 R CB 0.493 30.769 30.300 -0.039 0.000 1.138 144 R HN -0.312 nan 8.270 nan 0.000 0.567 145 D N 0.367 120.748 120.400 -0.031 0.000 2.146 145 D HA -0.026 4.614 4.640 -0.000 0.000 0.209 145 D C -0.149 176.135 176.300 -0.027 0.000 0.973 145 D CA 1.279 55.263 54.000 -0.027 0.000 0.860 145 D CB 0.045 40.833 40.800 -0.021 0.000 1.015 145 D HN 0.390 nan 8.370 nan 0.000 0.465 146 K N 0.681 121.067 120.400 -0.024 0.000 2.326 146 K HA 0.456 4.776 4.320 -0.000 0.000 0.275 146 K C 0.577 177.161 176.600 -0.026 0.000 1.018 146 K CA 0.182 56.456 56.287 -0.022 0.000 0.962 146 K CB 0.974 33.463 32.500 -0.018 0.000 0.953 146 K HN 0.046 nan 8.250 nan 0.000 0.475 147 A N 1.427 124.232 122.820 -0.024 0.000 2.723 147 A HA -0.244 4.076 4.320 -0.000 0.000 0.305 147 A C 0.697 178.260 177.584 -0.034 0.000 1.513 147 A CA 1.123 53.144 52.037 -0.026 0.000 0.925 147 A CB -2.464 16.522 19.000 -0.023 0.000 0.956 147 A HN 0.879 nan 8.150 nan 0.000 0.508 148 S N -1.512 114.165 115.700 -0.039 0.000 2.572 148 S HA 0.505 4.975 4.470 -0.000 0.000 0.262 148 S C 0.226 174.795 174.600 -0.051 0.000 1.375 148 S CA 0.807 58.975 58.200 -0.053 0.000 0.996 148 S CB 0.821 63.985 63.200 -0.060 0.000 0.892 148 S HN 1.272 nan 8.310 nan 0.000 0.562 149 R N -0.922 119.539 120.500 -0.065 0.000 2.709 149 R HA 0.434 4.774 4.340 -0.000 0.000 0.270 149 R C -1.296 174.965 176.300 -0.065 0.000 1.038 149 R CA -0.188 55.880 56.100 -0.053 0.000 0.872 149 R CB 1.709 31.983 30.300 -0.042 0.000 1.259 149 R HN 0.820 nan 8.270 nan 0.000 0.473 150 S N 2.596 118.270 115.700 -0.044 0.000 2.565 150 S HA 0.394 4.864 4.470 -0.000 0.000 0.274 150 S C 0.189 174.783 174.600 -0.010 0.000 1.309 150 S CA -0.662 57.517 58.200 -0.036 0.000 1.043 150 S CB 0.401 63.593 63.200 -0.014 0.000 0.939 150 S HN 0.376 nan 8.310 nan 0.000 0.504 151 I N 5.758 126.336 120.570 0.014 0.000 2.533 151 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 151 I C -1.908 174.262 176.117 0.090 0.000 1.109 151 I CA -2.262 59.086 61.300 0.080 0.000 1.412 151 I CB -0.117 37.986 38.000 0.172 0.000 1.396 151 I HN 0.480 nan 8.210 nan 0.000 0.543 152 P HA 0.008 nan 4.420 nan 0.000 0.265 152 P C 1.176 178.537 177.300 0.101 0.000 1.187 152 P CA 0.147 63.293 63.100 0.078 0.000 0.766 152 P CB 0.388 32.128 31.700 0.066 0.000 0.820 153 T N 0.687 115.285 114.554 0.073 0.000 2.737 153 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 153 T C 1.282 176.029 174.700 0.078 0.000 1.040 153 T CA 1.440 63.581 62.100 0.068 0.000 1.142 153 T CB -0.532 68.366 68.868 0.050 0.000 0.861 153 T HN 0.242 nan 8.240 nan 0.000 0.456 154 K N 0.599 121.051 120.400 0.087 0.000 2.057 154 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 154 K C 2.183 178.862 176.600 0.132 0.000 1.049 154 K CA 1.421 57.764 56.287 0.094 0.000 0.931 154 K CB -0.717 31.836 32.500 0.090 0.000 0.714 154 K HN 0.536 nan 8.250 nan 0.000 0.440 155 H N 0.634 119.729 119.070 0.043 0.000 2.547 155 H HA 0.168 4.723 4.556 -0.000 0.000 0.266 155 H C -0.013 175.347 175.328 0.054 0.000 0.988 155 H CA 0.010 56.087 56.048 0.048 0.000 1.147 155 H CB 0.254 30.045 29.762 0.049 0.000 1.365 155 H HN -0.080 nan 8.280 nan 0.000 0.589 156 R N 0.154 120.693 120.500 0.064 0.000 2.726 156 R HA 0.141 4.481 4.340 -0.000 0.000 0.272 156 R C -0.569 175.716 176.300 -0.025 0.000 1.097 156 R CA -0.778 55.339 56.100 0.029 0.000 1.198 156 R CB 0.432 30.768 30.300 0.060 0.000 1.114 156 R HN 0.144 nan 8.270 nan 0.000 0.550 157 L N 1.937 123.147 121.223 -0.021 0.000 2.282 157 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 157 L C -0.668 176.214 176.870 0.021 0.000 1.033 157 L CA -0.277 54.548 54.840 -0.024 0.000 0.807 157 L CB 0.956 42.989 42.059 -0.043 0.000 1.209 157 L HN 0.431 nan 8.230 nan 0.000 0.423 158 N N 5.494 124.208 118.700 0.023 0.000 2.463 158 N HA 0.412 5.152 4.740 -0.000 0.000 0.270 158 N C -1.971 173.569 175.510 0.051 0.000 1.205 158 N CA -1.237 51.835 53.050 0.037 0.000 0.974 158 N CB 0.445 38.946 38.487 0.023 0.000 1.197 158 N HN 0.373 nan 8.380 nan 0.000 0.504 159 P HA -0.195 nan 4.420 nan 0.000 0.215 159 P C 0.607 177.875 177.300 -0.053 0.000 1.157 159 P CA 1.666 64.804 63.100 0.063 0.000 0.874 159 P CB 0.132 31.869 31.700 0.062 0.000 0.790 160 A N 0.312 123.101 122.820 -0.052 0.000 1.841 160 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 160 A C 1.987 179.540 177.584 -0.052 0.000 1.199 160 A CA 2.162 54.152 52.037 -0.079 0.000 0.621 160 A CB -1.653 17.320 19.000 -0.045 0.000 0.835 160 A HN 0.123 nan 8.150 nan 0.000 0.445 161 D N 0.090 120.485 120.400 -0.008 0.000 2.357 161 D HA -0.082 4.558 4.640 -0.000 0.000 0.216 161 D C 1.898 178.229 176.300 0.052 0.000 0.973 161 D CA 1.270 55.282 54.000 0.020 0.000 0.912 161 D CB -0.175 40.636 40.800 0.018 0.000 0.900 161 D HN 0.493 nan 8.370 nan 0.000 0.501 162 A N 0.448 123.294 122.820 0.045 0.000 1.871 162 A HA -0.021 4.299 4.320 -0.000 0.000 0.211 162 A C 2.520 180.145 177.584 0.068 0.000 1.207 162 A CA 0.414 52.526 52.037 0.126 0.000 0.620 162 A CB -0.620 18.501 19.000 0.201 0.000 0.860 162 A HN 0.095 nan 8.150 nan 0.000 0.450 163 V N 0.623 120.430 119.914 -0.179 0.000 2.278 163 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 163 V C 3.050 179.069 176.094 -0.125 0.000 1.062 163 V CA 2.236 64.340 62.300 -0.326 0.000 1.038 163 V CB -1.482 30.068 31.823 -0.455 0.000 0.646 163 V HN 0.617 nan 8.190 nan 0.000 0.447 164 A N -0.100 122.689 122.820 -0.052 0.000 1.859 164 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 164 A C 2.116 179.732 177.584 0.054 0.000 1.198 164 A CA 2.340 54.377 52.037 -0.000 0.000 0.629 164 A CB -0.895 18.123 19.000 0.029 0.000 0.830 164 A HN 0.540 nan 8.150 nan 0.000 0.446 165 F N 0.868 120.813 119.950 -0.009 0.000 2.063 165 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 165 F C 2.020 177.841 175.800 0.035 0.000 1.109 165 F CA 2.095 60.108 58.000 0.022 0.000 1.212 165 F CB -0.407 38.616 39.000 0.039 0.000 0.973 165 F HN 0.228 nan 8.300 nan 0.000 0.480 166 I N 0.127 120.627 120.570 -0.117 0.000 2.163 166 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 166 I C 2.492 178.508 176.117 -0.169 0.000 1.081 166 I CA 1.775 62.951 61.300 -0.207 0.000 1.353 166 I CB -0.917 37.086 38.000 0.006 0.000 1.054 166 I HN 0.240 nan 8.210 nan 0.000 0.407 167 E N 0.851 120.979 120.200 -0.120 0.000 2.171 167 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 167 E C 1.736 178.278 176.600 -0.096 0.000 0.997 167 E CA 1.394 57.730 56.400 -0.105 0.000 0.810 167 E CB -0.024 29.611 29.700 -0.109 0.000 0.738 167 E HN 0.298 nan 8.360 nan 0.000 0.467 168 S N -0.218 115.413 115.700 -0.115 0.000 2.859 168 S HA 0.036 4.506 4.470 -0.000 0.000 0.245 168 S C -0.527 174.004 174.600 -0.115 0.000 1.008 168 S CA 0.202 58.341 58.200 -0.102 0.000 1.089 168 S CB -0.111 63.044 63.200 -0.076 0.000 0.798 168 S HN 0.158 nan 8.310 nan 0.000 0.477 169 T N 2.089 116.601 114.554 -0.071 0.000 3.751 169 T HA 0.246 4.596 4.350 -0.000 0.000 0.240 169 T C -1.482 173.420 174.700 0.338 0.000 1.004 169 T CA -0.447 61.709 62.100 0.093 0.000 1.645 169 T CB -0.230 68.546 68.868 -0.153 0.000 0.763 169 T HN 0.301 nan 8.240 nan 0.000 0.625 170 Y N 0.784 121.025 120.300 -0.098 0.000 3.612 170 Y HA -0.145 4.405 4.550 -0.000 0.000 0.225 170 Y C 0.371 176.225 175.900 -0.076 0.000 1.521 170 Y CA 0.528 58.583 58.100 -0.075 0.000 1.743 170 Y CB -2.225 36.198 38.460 -0.062 0.000 1.583 170 Y HN 0.896 nan 8.280 nan 0.000 0.611 171 D N -3.454 116.947 120.400 0.002 0.000 3.242 171 D HA 0.632 5.272 4.640 -0.000 0.000 0.357 171 D C -1.461 174.806 176.300 -0.055 0.000 1.486 171 D CA -0.478 53.506 54.000 -0.027 0.000 0.817 171 D CB 0.817 41.600 40.800 -0.028 0.000 1.424 171 D HN 0.012 nan 8.370 nan 0.000 0.502 172 V N 0.396 120.273 119.914 -0.061 0.000 2.971 172 V HA 0.435 4.554 4.120 -0.000 0.000 0.309 172 V C 0.686 176.732 176.094 -0.079 0.000 1.130 172 V CA -0.436 61.823 62.300 -0.069 0.000 0.964 172 V CB 1.441 33.230 31.823 -0.057 0.000 1.029 172 V HN 0.857 nan 8.190 nan 0.000 0.427 173 E N 2.646 122.790 120.200 -0.094 0.000 4.456 173 E HA 0.008 4.358 4.350 -0.000 0.000 0.581 173 E C 0.511 177.067 176.600 -0.075 0.000 0.549 173 E CA -0.151 56.180 56.400 -0.116 0.000 3.939 173 E CB -0.318 29.296 29.700 -0.143 0.000 2.250 173 E HN 0.280 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.871 119.914 -0.071 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 174 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556