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 1w2b_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 YDVEVS 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 0.000 175.893 175.800 0.155 0.000 0.967 10 F CA 0.000 58.081 58.000 0.134 0.000 1.383 10 F CB 0.000 39.067 39.000 0.112 0.000 1.145 11 H N 2.339 120.803 119.070 -1.010 0.000 2.172 11 H HA 0.312 4.868 4.556 -0.000 0.000 0.346 11 H C 1.257 176.425 175.328 -0.266 0.000 1.901 11 H CA 0.954 56.679 56.048 -0.539 0.000 1.403 11 H CB 0.107 29.433 29.762 -0.726 0.000 1.654 11 H HN 0.699 nan 8.280 nan 0.000 0.548 12 E N -1.912 118.033 120.200 -0.425 0.000 5.052 12 E HA -0.238 4.112 4.350 -0.000 0.000 0.167 12 E C 1.086 177.586 176.600 -0.167 0.000 1.146 12 E CA 1.651 57.830 56.400 -0.368 0.000 2.262 12 E CB -0.804 28.554 29.700 -0.570 0.000 1.785 12 E HN 0.527 nan 8.360 nan 0.000 0.455 13 M N -0.299 119.226 119.600 -0.125 0.000 2.428 13 M HA 0.193 4.673 4.480 -0.000 0.000 0.239 13 M C 1.473 177.810 176.300 0.061 0.000 1.121 13 M CA 0.675 55.968 55.300 -0.011 0.000 1.019 13 M CB 0.205 32.814 32.600 0.014 0.000 1.485 13 M HN 0.126 nan 8.290 nan 0.000 0.484 14 R N 0.654 121.166 120.500 0.021 0.000 2.369 14 R HA 0.147 4.487 4.340 -0.000 0.000 0.210 14 R C 0.077 176.347 176.300 -0.050 0.000 0.881 14 R CA 0.120 56.223 56.100 0.005 0.000 1.031 14 R CB 0.566 30.924 30.300 0.097 0.000 1.184 14 R HN 0.544 nan 8.270 nan 0.000 0.581 15 E N 3.162 123.340 120.200 -0.036 0.000 2.366 15 E HA 0.172 4.522 4.350 -0.000 0.000 0.266 15 E C -2.402 174.086 176.600 -0.187 0.000 1.015 15 E CA -1.968 54.395 56.400 -0.061 0.000 0.906 15 E CB 0.237 29.939 29.700 0.004 0.000 0.979 15 E HN -0.128 nan 8.360 nan 0.000 0.443 16 P HA -0.038 nan 4.420 nan 0.000 0.270 16 P C -0.654 176.078 177.300 -0.946 0.000 1.227 16 P CA 0.103 62.809 63.100 -0.657 0.000 0.788 16 P CB 0.478 31.694 31.700 -0.807 0.000 0.926 17 R N 0.447 120.551 120.500 -0.660 0.000 2.716 17 R HA 0.546 4.886 4.340 -0.000 0.000 0.271 17 R C -1.385 174.868 176.300 -0.077 0.000 1.028 17 R CA -0.901 55.023 56.100 -0.294 0.000 0.883 17 R CB 0.710 30.956 30.300 -0.089 0.000 1.250 17 R HN 0.202 nan 8.270 nan 0.000 0.465 18 I N 1.325 121.971 120.570 0.126 0.000 2.371 18 I HA 0.209 4.379 4.170 -0.000 0.000 0.290 18 I C -0.121 176.028 176.117 0.053 0.000 1.028 18 I CA -0.133 61.246 61.300 0.132 0.000 1.345 18 I CB 1.398 39.518 38.000 0.200 0.000 1.407 18 I HN 0.620 nan 8.210 nan 0.000 0.501 19 E N 8.935 129.140 120.200 0.008 0.000 2.182 19 E HA 0.284 4.634 4.350 -0.000 0.000 0.258 19 E C -1.075 175.520 176.600 -0.009 0.000 0.879 19 E CA -0.767 55.628 56.400 -0.008 0.000 0.754 19 E CB 0.952 30.617 29.700 -0.057 0.000 1.162 19 E HN 0.588 nan 8.360 nan 0.000 0.419 20 K N 0.134 120.537 120.400 0.005 0.000 7.548 20 K HA -0.141 4.179 4.320 -0.000 0.000 0.614 20 K C -1.766 174.816 176.600 -0.029 0.000 2.594 20 K CA 0.479 56.758 56.287 -0.014 0.000 1.990 20 K CB -1.030 31.458 32.500 -0.020 0.000 2.036 20 K HN 0.177 nan 8.250 nan 0.000 0.281 21 V N 3.563 123.449 119.914 -0.046 0.000 2.398 21 V HA 0.239 4.359 4.120 -0.000 0.000 0.282 21 V C -0.177 175.833 176.094 -0.140 0.000 1.014 21 V CA -0.950 61.311 62.300 -0.065 0.000 0.838 21 V CB 1.626 33.464 31.823 0.026 0.000 1.018 21 V HN 0.545 nan 8.190 nan 0.000 0.432 22 V N 5.862 125.689 119.914 -0.145 0.000 2.427 22 V HA 0.275 4.395 4.120 -0.000 0.000 0.268 22 V C 0.266 176.255 176.094 -0.174 0.000 1.046 22 V CA -0.280 61.928 62.300 -0.153 0.000 0.970 22 V CB 1.461 33.207 31.823 -0.129 0.000 1.001 22 V HN 0.723 nan 8.190 nan 0.000 0.476 23 V N 3.481 123.279 119.914 -0.194 0.000 2.326 23 V HA 0.630 4.749 4.120 -0.000 0.000 0.281 23 V C -0.352 175.703 176.094 -0.065 0.000 1.015 23 V CA -0.399 61.794 62.300 -0.178 0.000 0.823 23 V CB 1.141 32.761 31.823 -0.337 0.000 1.009 23 V HN 0.980 nan 8.190 nan 0.000 0.436 24 H N 5.937 124.922 119.070 -0.142 0.000 2.717 24 H HA 0.640 5.196 4.556 -0.000 0.000 0.366 24 H C -1.748 173.526 175.328 -0.089 0.000 1.132 24 H CA -1.532 54.451 56.048 -0.109 0.000 1.180 24 H CB 2.341 32.042 29.762 -0.101 0.000 1.678 24 H HN 0.691 nan 8.280 nan 0.000 0.537 25 M N 3.591 122.753 119.600 -0.730 0.000 2.036 25 M HA 0.255 4.735 4.480 -0.000 0.000 0.337 25 M C 0.451 176.267 176.300 -0.806 0.000 1.012 25 M CA -0.717 54.203 55.300 -0.633 0.000 0.962 25 M CB 1.577 34.005 32.600 -0.287 0.000 1.423 25 M HN 0.826 nan 8.290 nan 0.000 0.405 26 G N 5.115 113.431 108.800 -0.806 0.000 2.770 26 G HA2 0.453 4.413 3.960 -0.000 0.000 0.307 26 G HA3 0.453 4.413 3.960 -0.000 0.000 0.307 26 G C 0.169 174.966 174.900 -0.171 0.000 0.863 26 G CA -0.319 44.612 45.100 -0.281 0.000 1.595 26 G HN 0.659 nan 8.290 nan 0.000 0.496 27 I N 0.935 121.385 120.570 -0.200 0.000 3.846 27 I HA 0.470 4.640 4.170 -0.000 0.000 0.233 27 I C 1.573 177.513 176.117 -0.296 0.000 1.435 27 I CA -0.593 60.558 61.300 -0.248 0.000 0.795 27 I CB 0.909 38.742 38.000 -0.277 0.000 1.760 27 I HN 0.343 nan 8.210 nan 0.000 0.818 28 G N -0.524 107.925 108.800 -0.585 0.000 4.238 28 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 28 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 28 G C -0.576 174.060 174.900 -0.438 0.000 1.036 28 G CA 0.051 44.887 45.100 -0.440 0.000 0.812 28 G HN 0.819 nan 8.290 nan 0.000 0.489 36 N N 1.319 120.025 118.700 0.010 0.000 2.258 36 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 36 N C 1.715 177.221 175.510 -0.007 0.000 1.012 36 N CA 2.240 55.291 53.050 0.001 0.000 0.870 36 N CB -0.794 37.696 38.487 0.004 0.000 0.977 36 N HN 1.000 nan 8.380 nan 0.000 0.434 37 A N 1.540 124.354 122.820 -0.011 0.000 1.881 37 A HA -0.295 4.025 4.320 -0.000 0.000 0.219 37 A C 2.082 179.645 177.584 -0.034 0.000 1.215 37 A CA 2.114 54.134 52.037 -0.029 0.000 0.648 37 A CB -1.093 17.875 19.000 -0.053 0.000 0.832 37 A HN 0.483 nan 8.150 nan 0.000 0.455 38 E N -0.484 119.695 120.200 -0.036 0.000 2.164 38 E HA -0.347 4.003 4.350 -0.000 0.000 0.233 38 E C 1.681 178.264 176.600 -0.028 0.000 1.073 38 E CA 1.701 58.080 56.400 -0.035 0.000 0.941 38 E CB -0.570 29.114 29.700 -0.028 0.000 0.820 38 E HN 0.644 nan 8.360 nan 0.000 0.486 39 D N 0.221 120.610 120.400 -0.019 0.000 2.558 39 D HA -0.262 4.378 4.640 -0.000 0.000 0.190 39 D C 2.100 178.394 176.300 -0.010 0.000 1.047 39 D CA 2.215 56.208 54.000 -0.013 0.000 0.880 39 D CB -0.707 40.088 40.800 -0.008 0.000 0.926 39 D HN 0.485 nan 8.370 nan 0.000 0.465 40 I N -1.696 118.868 120.570 -0.010 0.000 2.353 40 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 40 I C 2.625 178.740 176.117 -0.003 0.000 1.119 40 I CA 0.831 62.130 61.300 -0.002 0.000 1.417 40 I CB -0.560 37.440 38.000 0.000 0.000 1.078 40 I HN -0.054 nan 8.210 nan 0.000 0.421 41 L N 1.788 122.997 121.223 -0.022 0.000 2.012 41 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 41 L C 2.926 179.773 176.870 -0.038 0.000 1.073 41 L CA 1.817 56.633 54.840 -0.039 0.000 0.748 41 L CB -1.237 40.782 42.059 -0.066 0.000 0.891 41 L HN 0.442 nan 8.230 nan 0.000 0.431 42 G N -0.391 108.390 108.800 -0.031 0.000 2.476 42 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 42 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 42 G C 1.413 176.307 174.900 -0.010 0.000 1.164 42 G CA 0.979 46.064 45.100 -0.026 0.000 0.768 42 G HN 0.450 nan 8.290 nan 0.000 0.560 43 E N -0.323 119.878 120.200 0.003 0.000 2.046 43 E HA 0.065 4.415 4.350 -0.000 0.000 0.190 43 E C 2.394 179.019 176.600 0.041 0.000 0.982 43 E CA 0.311 56.722 56.400 0.018 0.000 0.800 43 E CB -0.133 29.578 29.700 0.018 0.000 0.756 43 E HN 0.436 nan 8.360 nan 0.000 0.449 44 I N 1.538 122.142 120.570 0.057 0.000 2.454 44 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 44 I C 2.287 178.507 176.117 0.172 0.000 1.156 44 I CA 1.609 62.985 61.300 0.126 0.000 1.433 44 I CB -0.045 38.053 38.000 0.163 0.000 1.082 44 I HN 0.268 nan 8.210 nan 0.000 0.432 45 T N -3.210 111.369 114.554 0.041 0.000 2.990 45 T HA 0.322 4.672 4.350 -0.000 0.000 0.237 45 T C 1.456 176.159 174.700 0.005 0.000 1.009 45 T CA 0.691 62.769 62.100 -0.038 0.000 1.195 45 T CB 0.417 69.160 68.868 -0.208 0.000 0.885 45 T HN 0.376 nan 8.240 nan 0.000 0.424 46 G N 1.191 109.984 108.800 -0.011 0.000 2.370 46 G HA2 0.026 3.986 3.960 -0.000 0.000 0.174 46 G HA3 0.026 3.986 3.960 -0.000 0.000 0.174 46 G C -0.195 174.696 174.900 -0.015 0.000 1.002 46 G CA 0.043 45.143 45.100 -0.001 0.000 0.730 46 G HN 1.006 nan 8.290 nan 0.000 0.497 47 Q N -0.038 119.743 119.800 -0.032 0.000 2.418 47 Q HA 0.770 5.110 4.340 -0.000 0.000 0.282 47 Q C 0.069 176.047 176.000 -0.037 0.000 1.044 47 Q CA -1.229 54.555 55.803 -0.031 0.000 0.813 47 Q CB 1.217 29.934 28.738 -0.036 0.000 1.428 47 Q HN 0.173 nan 8.270 nan 0.000 0.402 48 M N 1.602 121.185 119.600 -0.029 0.000 2.233 48 M HA 0.098 4.578 4.480 -0.000 0.000 0.307 48 M C -1.986 174.292 176.300 -0.037 0.000 1.026 48 M CA -0.317 54.966 55.300 -0.029 0.000 1.109 48 M CB -0.242 32.345 32.600 -0.022 0.000 1.463 48 M HN 0.591 nan 8.290 nan 0.000 0.436 49 P HA 0.574 nan 4.420 nan 0.000 0.325 49 P C -1.379 175.903 177.300 -0.030 0.000 1.298 49 P CA -0.633 62.443 63.100 -0.040 0.000 0.771 49 P CB 0.944 32.619 31.700 -0.042 0.000 1.389 50 V N 0.155 120.054 119.914 -0.026 0.000 2.808 50 V HA 0.322 4.442 4.120 -0.000 0.000 0.308 50 V C -0.180 175.907 176.094 -0.011 0.000 1.099 50 V CA -0.870 61.419 62.300 -0.019 0.000 0.920 50 V CB 2.123 33.935 31.823 -0.019 0.000 1.014 50 V HN 0.407 nan 8.190 nan 0.000 0.425 51 R N 2.025 122.518 120.500 -0.011 0.000 2.734 51 R HA 0.305 4.645 4.340 -0.000 0.000 0.266 51 R C -0.178 176.122 176.300 0.001 0.000 1.044 51 R CA 0.050 56.145 56.100 -0.008 0.000 1.128 51 R CB 0.222 30.516 30.300 -0.010 0.000 1.010 51 R HN 0.684 nan 8.270 nan 0.000 0.461 52 T N 3.514 118.071 114.554 0.006 0.000 3.064 52 T HA 0.232 4.582 4.350 -0.000 0.000 0.367 52 T C 0.066 174.768 174.700 0.004 0.000 1.202 52 T CA -0.648 61.461 62.100 0.016 0.000 1.133 52 T CB 0.761 69.665 68.868 0.059 0.000 1.074 52 T HN 0.223 nan 8.240 nan 0.000 0.519 53 K N 1.510 121.908 120.400 -0.003 0.000 2.187 53 K HA 0.679 4.999 4.320 -0.000 0.000 0.247 53 K C 0.496 177.092 176.600 -0.006 0.000 1.019 53 K CA -0.500 55.783 56.287 -0.006 0.000 0.893 53 K CB 0.562 33.057 32.500 -0.008 0.000 1.025 53 K HN 0.570 nan 8.250 nan 0.000 0.500 54 A N 1.208 124.024 122.820 -0.006 0.000 2.578 54 A HA 0.652 4.972 4.320 -0.000 0.000 0.255 54 A C -1.115 176.467 177.584 -0.004 0.000 1.251 54 A CA -0.591 51.443 52.037 -0.005 0.000 0.882 54 A CB 1.093 20.091 19.000 -0.003 0.000 1.416 54 A HN 0.601 nan 8.150 nan 0.000 0.462 55 K N -0.164 120.235 120.400 -0.002 0.000 2.523 55 K HA 0.629 4.949 4.320 -0.000 0.000 0.257 55 K C -1.481 175.122 176.600 0.005 0.000 0.932 55 K CA -0.733 55.554 56.287 0.000 0.000 0.812 55 K CB 2.394 34.892 32.500 -0.003 0.000 1.326 55 K HN 0.801 nan 8.250 nan 0.000 0.433 56 R N -0.185 120.320 120.500 0.007 0.000 1.324 56 R HA -0.098 4.242 4.340 -0.000 0.000 0.434 56 R C -1.189 175.122 176.300 0.019 0.000 1.325 56 R CA 0.224 56.331 56.100 0.012 0.000 1.172 56 R CB -0.802 29.504 30.300 0.010 0.000 3.276 56 R HN 0.674 nan 8.270 nan 0.000 0.517 57 T N 2.712 117.280 114.554 0.023 0.000 2.733 57 T HA 0.532 4.882 4.350 -0.000 0.000 0.294 57 T C -0.166 174.557 174.700 0.038 0.000 0.956 57 T CA -0.592 61.529 62.100 0.035 0.000 0.987 57 T CB 1.027 69.917 68.868 0.035 0.000 0.920 57 T HN 0.292 nan 8.240 nan 0.000 0.470 58 V N 2.246 122.190 119.914 0.050 0.000 3.001 58 V HA 0.589 4.709 4.120 -0.000 0.000 0.314 58 V C 1.522 177.657 176.094 0.069 0.000 1.099 58 V CA -0.909 61.420 62.300 0.049 0.000 0.989 58 V CB 1.885 33.733 31.823 0.040 0.000 1.040 58 V HN 0.878 nan 8.190 nan 0.000 0.434 59 G N 0.656 109.486 108.800 0.050 0.000 2.470 59 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 59 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 59 G C 0.655 175.598 174.900 0.071 0.000 1.121 59 G CA 0.660 45.786 45.100 0.044 0.000 0.766 59 G HN 0.936 nan 8.290 nan 0.000 0.553 60 E N -0.073 120.180 120.200 0.087 0.000 2.888 60 E HA 0.141 4.491 4.350 -0.000 0.000 0.271 60 E C 0.092 176.822 176.600 0.216 0.000 1.527 60 E CA -0.883 55.586 56.400 0.115 0.000 1.700 60 E CB -1.139 28.608 29.700 0.079 0.000 1.410 60 E HN 0.376 nan 8.360 nan 0.000 0.445 61 F N 1.422 121.384 119.950 0.021 0.000 2.970 61 F HA -0.278 4.249 4.527 -0.000 0.000 0.251 61 F C -0.463 175.354 175.800 0.028 0.000 0.993 61 F CA 0.369 58.384 58.000 0.024 0.000 0.869 61 F CB -0.377 38.639 39.000 0.028 0.000 0.762 61 F HN 0.350 nan 8.300 nan 0.000 0.817 62 D N 1.856 122.390 120.400 0.222 0.000 2.443 62 D HA 0.288 4.928 4.640 -0.000 0.000 0.281 62 D C 0.670 177.025 176.300 0.092 0.000 1.210 62 D CA -0.264 53.793 54.000 0.095 0.000 0.875 62 D CB 0.021 40.858 40.800 0.062 0.000 1.125 62 D HN 0.372 nan 8.370 nan 0.000 0.503 63 I N -1.104 119.530 120.570 0.107 0.000 3.616 63 I HA 0.386 4.556 4.170 -0.000 0.000 0.296 63 I C 1.073 177.219 176.117 0.049 0.000 1.226 63 I CA -0.564 60.789 61.300 0.088 0.000 1.394 63 I CB 0.007 38.084 38.000 0.130 0.000 1.171 63 I HN -0.053 nan 8.210 nan 0.000 0.442 64 R N 3.129 123.645 120.500 0.028 0.000 2.480 64 R HA -0.093 4.247 4.340 -0.000 0.000 0.303 64 R C 1.215 177.517 176.300 0.004 0.000 0.985 64 R CA 0.465 56.568 56.100 0.006 0.000 1.051 64 R CB 0.539 30.824 30.300 -0.024 0.000 0.935 64 R HN 0.482 nan 8.270 nan 0.000 0.410 65 E N 3.161 123.365 120.200 0.006 0.000 2.015 65 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 65 E C 0.301 176.899 176.600 -0.002 0.000 0.991 65 E CA 1.231 57.633 56.400 0.004 0.000 0.802 65 E CB -0.114 29.589 29.700 0.004 0.000 0.759 65 E HN 0.769 nan 8.360 nan 0.000 0.447 66 G N 1.323 110.120 108.800 -0.005 0.000 2.350 66 G HA2 0.388 4.348 3.960 -0.000 0.000 0.306 66 G HA3 0.388 4.348 3.960 -0.000 0.000 0.306 66 G C -1.419 173.474 174.900 -0.012 0.000 1.094 66 G CA -0.048 45.048 45.100 -0.008 0.000 0.953 66 G HN 0.384 nan 8.290 nan 0.000 0.420 67 D N 1.330 121.722 120.400 -0.014 0.000 2.734 67 D HA 0.300 4.940 4.640 -0.000 0.000 0.224 67 D C -3.286 173.005 176.300 -0.016 0.000 1.222 67 D CA -1.578 52.411 54.000 -0.019 0.000 0.761 67 D CB 0.833 41.616 40.800 -0.028 0.000 1.569 67 D HN 0.116 nan 8.370 nan 0.000 0.477 68 P HA 0.384 nan 4.420 nan 0.000 0.271 68 P C 0.106 177.397 177.300 -0.014 0.000 1.216 68 P CA -0.140 62.953 63.100 -0.012 0.000 0.771 68 P CB 0.707 32.402 31.700 -0.009 0.000 0.864 69 I N 0.984 121.541 120.570 -0.023 0.000 4.827 69 I HA 0.348 4.518 4.170 -0.000 0.000 0.362 69 I C 0.768 176.844 176.117 -0.068 0.000 1.237 69 I CA -0.053 61.218 61.300 -0.049 0.000 1.366 69 I CB 0.907 38.885 38.000 -0.038 0.000 1.742 69 I HN 0.493 nan 8.210 nan 0.000 0.588 70 G N 1.322 110.096 108.800 -0.043 0.000 2.349 70 G HA2 0.721 4.681 3.960 -0.000 0.000 0.294 70 G HA3 0.721 4.681 3.960 -0.000 0.000 0.294 70 G C -2.188 172.692 174.900 -0.034 0.000 1.380 70 G CA 0.070 45.127 45.100 -0.070 0.000 0.811 70 G HN 0.139 nan 8.290 nan 0.000 0.519 71 A N -0.278 122.502 122.820 -0.067 0.000 2.515 71 A HA 0.934 5.254 4.320 -0.000 0.000 0.298 71 A C -0.404 177.182 177.584 0.005 0.000 1.059 71 A CA -0.203 51.819 52.037 -0.024 0.000 0.698 71 A CB 1.955 20.927 19.000 -0.047 0.000 1.289 71 A HN 1.385 nan 8.150 nan 0.000 0.404 72 K N -0.201 120.218 120.400 0.031 0.000 2.395 72 K HA 0.889 5.209 4.320 -0.000 0.000 0.245 72 K C -1.614 174.967 176.600 -0.031 0.000 1.017 72 K CA -0.811 55.499 56.287 0.039 0.000 0.852 72 K CB 2.304 34.833 32.500 0.047 0.000 1.311 72 K HN 0.520 nan 8.250 nan 0.000 0.452 73 V N 1.010 120.885 119.914 -0.065 0.000 2.697 73 V HA 0.268 4.388 4.120 -0.000 0.000 0.300 73 V C -1.002 175.017 176.094 -0.124 0.000 1.115 73 V CA -0.819 61.420 62.300 -0.102 0.000 0.912 73 V CB 1.743 33.480 31.823 -0.144 0.000 1.024 73 V HN 0.990 nan 8.190 nan 0.000 0.431 74 T N 3.409 117.906 114.554 -0.095 0.000 2.743 74 T HA 0.778 5.128 4.350 -0.000 0.000 0.292 74 T C -0.579 174.068 174.700 -0.087 0.000 0.972 74 T CA -0.468 61.580 62.100 -0.088 0.000 0.967 74 T CB 0.729 69.563 68.868 -0.056 0.000 0.926 74 T HN 0.390 nan 8.240 nan 0.000 0.459 75 L N 3.792 124.953 121.223 -0.104 0.000 2.282 75 L HA 0.613 4.953 4.340 -0.000 0.000 0.288 75 L C 0.645 177.497 176.870 -0.030 0.000 1.033 75 L CA -0.879 53.913 54.840 -0.080 0.000 0.807 75 L CB 1.384 43.368 42.059 -0.125 0.000 1.209 75 L HN 0.540 nan 8.230 nan 0.000 0.423 76 R N 2.441 122.935 120.500 -0.010 0.000 2.686 76 R HA 0.461 4.801 4.340 -0.000 0.000 0.286 76 R C -0.891 175.423 176.300 0.023 0.000 0.969 76 R CA -0.771 55.335 56.100 0.011 0.000 0.898 76 R CB 1.936 32.242 30.300 0.010 0.000 1.183 76 R HN 0.705 nan 8.270 nan 0.000 0.456 77 D N 0.895 121.316 120.400 0.036 0.000 3.455 77 D HA -0.234 4.406 4.640 -0.000 0.000 0.216 77 D C 0.828 177.156 176.300 0.047 0.000 1.510 77 D CA 1.176 55.201 54.000 0.041 0.000 1.128 77 D CB -0.119 40.700 40.800 0.031 0.000 0.680 77 D HN 0.710 nan 8.370 nan 0.000 0.828 78 E N 0.014 120.238 120.200 0.040 0.000 2.086 78 E HA -0.242 4.108 4.350 -0.000 0.000 0.205 78 E C 2.174 178.805 176.600 0.051 0.000 1.027 78 E CA 1.880 58.305 56.400 0.041 0.000 0.830 78 E CB -0.205 29.513 29.700 0.031 0.000 0.751 78 E HN 0.359 nan 8.360 nan 0.000 0.456 79 M N 0.180 119.806 119.600 0.043 0.000 2.146 79 M HA -0.257 4.223 4.480 -0.000 0.000 0.256 79 M C 2.393 178.744 176.300 0.085 0.000 1.075 79 M CA 1.695 57.024 55.300 0.048 0.000 1.082 79 M CB -1.121 31.489 32.600 0.017 0.000 1.355 79 M HN 0.176 nan 8.290 nan 0.000 0.402 80 A N 0.021 122.890 122.820 0.082 0.000 1.840 80 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 80 A C 2.072 179.766 177.584 0.183 0.000 1.198 80 A CA 1.406 53.520 52.037 0.129 0.000 0.608 80 A CB -0.666 18.388 19.000 0.089 0.000 0.839 80 A HN 0.529 nan 8.150 nan 0.000 0.443 81 E N 0.008 120.278 120.200 0.117 0.000 2.033 81 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 81 E C 1.960 178.599 176.600 0.065 0.000 1.011 81 E CA 1.551 58.000 56.400 0.081 0.000 0.815 81 E CB -0.343 29.384 29.700 0.045 0.000 0.755 81 E HN 0.686 nan 8.360 nan 0.000 0.451 82 E N 0.006 120.244 120.200 0.064 0.000 2.169 82 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 82 E C 1.906 178.556 176.600 0.083 0.000 1.016 82 E CA 1.319 57.750 56.400 0.050 0.000 0.817 82 E CB -0.295 29.442 29.700 0.062 0.000 0.736 82 E HN 0.218 nan 8.360 nan 0.000 0.462 83 F N 1.277 121.231 119.950 0.006 0.000 2.060 83 F HA -0.127 4.400 4.527 -0.000 0.000 0.295 83 F C 2.031 177.855 175.800 0.039 0.000 1.120 83 F CA 1.251 59.264 58.000 0.020 0.000 1.205 83 F CB -0.350 38.664 39.000 0.024 0.000 0.986 83 F HN -0.117 nan 8.300 nan 0.000 0.470 84 L N 0.243 121.445 121.223 -0.035 0.000 2.189 84 L HA -0.263 4.077 4.340 -0.000 0.000 0.214 84 L C 2.141 178.915 176.870 -0.161 0.000 1.097 84 L CA 1.258 56.040 54.840 -0.097 0.000 0.764 84 L CB -0.875 41.236 42.059 0.087 0.000 0.900 84 L HN 0.284 nan 8.230 nan 0.000 0.436 85 Q N -0.559 119.153 119.800 -0.147 0.000 2.591 85 Q HA -0.118 4.222 4.340 -0.000 0.000 0.219 85 Q C 1.176 177.076 176.000 -0.166 0.000 0.981 85 Q CA 1.391 57.088 55.803 -0.176 0.000 0.945 85 Q CB -0.072 28.567 28.738 -0.166 0.000 0.985 85 Q HN 0.687 nan 8.270 nan 0.000 0.542 86 T N -5.708 108.719 114.554 -0.212 0.000 3.211 86 T HA 0.249 4.599 4.350 -0.000 0.000 0.261 86 T C 1.650 176.215 174.700 -0.225 0.000 0.880 86 T CA 0.215 62.199 62.100 -0.193 0.000 0.903 86 T CB -0.256 68.505 68.868 -0.179 0.000 1.264 86 T HN 0.138 nan 8.240 nan 0.000 0.532 87 A N 2.511 125.106 122.820 -0.375 0.000 1.828 87 A HA 0.200 4.520 4.320 -0.000 0.000 0.215 87 A C 2.201 179.743 177.584 -0.069 0.000 1.203 87 A CA 1.564 53.460 52.037 -0.235 0.000 0.614 87 A CB -1.215 17.567 19.000 -0.363 0.000 0.844 87 A HN 0.419 nan 8.150 nan 0.000 0.445 88 L N -0.375 120.755 121.223 -0.155 0.000 2.034 88 L HA -0.208 4.132 4.340 -0.000 0.000 0.217 88 L C -0.488 176.254 176.870 -0.212 0.000 1.077 88 L CA 1.962 56.621 54.840 -0.302 0.000 0.769 88 L CB -1.798 40.154 42.059 -0.178 0.000 0.890 88 L HN 0.264 nan 8.230 nan 0.000 0.435 89 P HA -0.135 nan 4.420 nan 0.000 0.222 89 P C 1.434 178.697 177.300 -0.063 0.000 1.147 89 P CA 1.187 64.237 63.100 -0.083 0.000 0.790 89 P CB 0.062 31.722 31.700 -0.066 0.000 0.780 90 L N -2.366 118.826 121.223 -0.053 0.000 2.629 90 L HA 0.299 4.639 4.340 -0.000 0.000 0.230 90 L C 0.876 177.761 176.870 0.024 0.000 1.151 90 L CA -0.433 54.407 54.840 0.000 0.000 0.924 90 L CB -0.349 41.729 42.059 0.032 0.000 1.137 90 L HN -0.070 nan 8.230 nan 0.000 0.457 91 A N -0.365 122.421 122.820 -0.056 0.000 2.479 91 A HA 0.652 4.972 4.320 -0.000 0.000 0.296 91 A C 0.051 177.586 177.584 -0.082 0.000 1.121 91 A CA -0.462 51.537 52.037 -0.064 0.000 0.743 91 A CB 1.609 20.439 19.000 -0.283 0.000 1.323 91 A HN 0.195 nan 8.150 nan 0.000 0.415 92 E N 0.055 120.230 120.200 -0.042 0.000 3.100 92 E HA 0.249 4.599 4.350 -0.000 0.000 0.191 92 E C -0.104 176.479 176.600 -0.027 0.000 1.097 92 E CA -0.461 55.919 56.400 -0.034 0.000 1.339 92 E CB -0.309 29.389 29.700 -0.004 0.000 1.330 92 E HN 0.575 nan 8.360 nan 0.000 0.511 93 L N 1.545 122.775 121.223 0.012 0.000 2.552 93 L HA -0.028 4.312 4.340 -0.000 0.000 0.315 93 L C 0.243 177.144 176.870 0.051 0.000 1.301 93 L CA 0.523 55.388 54.840 0.043 0.000 0.840 93 L CB -0.177 41.930 42.059 0.080 0.000 1.067 93 L HN 0.362 nan 8.230 nan 0.000 0.558 94 A N 0.098 122.991 122.820 0.121 0.000 2.410 94 A HA 0.596 4.916 4.320 -0.000 0.000 0.300 94 A C -0.348 177.393 177.584 0.261 0.000 1.077 94 A CA -0.174 52.033 52.037 0.283 0.000 0.610 94 A CB 0.353 19.430 19.000 0.128 0.000 1.371 94 A HN 1.025 nan 8.150 nan 0.000 0.510 95 T N -1.806 112.905 114.554 0.262 0.000 0.541 95 T HA 0.225 4.575 4.350 -0.000 0.000 0.774 95 T C 1.236 176.057 174.700 0.202 0.000 0.992 95 T CA 1.711 63.890 62.100 0.132 0.000 4.077 95 T CB -1.823 67.051 68.868 0.011 0.000 2.303 95 T HN 2.980 nan 8.240 nan 0.000 0.398 96 S N 0.034 115.833 115.700 0.165 0.000 2.489 96 S HA -0.462 4.008 4.470 -0.000 0.000 0.243 96 S C 1.024 175.726 174.600 0.170 0.000 1.283 96 S CA 2.234 60.516 58.200 0.137 0.000 1.635 96 S CB -1.774 61.480 63.200 0.090 0.000 2.140 96 S HN 1.606 nan 8.310 nan 0.000 0.658 97 Q N -0.122 119.818 119.800 0.235 0.000 2.222 97 Q HA 0.490 4.830 4.340 -0.000 0.000 0.206 97 Q C -0.703 175.369 176.000 0.120 0.000 0.877 97 Q CA -0.398 55.504 55.803 0.165 0.000 0.958 97 Q CB 0.130 28.951 28.738 0.137 0.000 1.075 97 Q HN 0.648 nan 8.270 nan 0.000 0.483 98 F N -0.160 119.850 119.950 0.100 0.000 2.507 98 F HA 0.292 4.819 4.527 -0.000 0.000 0.327 98 F C 0.591 176.454 175.800 0.105 0.000 1.068 98 F CA -1.061 57.015 58.000 0.126 0.000 0.965 98 F CB 1.418 40.463 39.000 0.074 0.000 1.192 98 F HN -0.005 nan 8.300 nan 0.000 0.476 99 D N 0.347 120.900 120.400 0.255 0.000 2.346 99 D HA 0.055 4.695 4.640 -0.000 0.000 0.249 99 D C 0.014 176.410 176.300 0.160 0.000 1.308 99 D CA 0.500 54.599 54.000 0.164 0.000 0.987 99 D CB 0.601 41.478 40.800 0.128 0.000 1.114 99 D HN 0.536 nan 8.370 nan 0.000 0.529 100 D N -1.603 118.861 120.400 0.107 0.000 2.369 100 D HA 0.139 4.779 4.640 -0.000 0.000 0.211 100 D C 0.008 176.354 176.300 0.077 0.000 1.077 100 D CA 0.247 54.298 54.000 0.085 0.000 0.842 100 D CB 0.698 41.536 40.800 0.063 0.000 0.947 100 D HN 0.135 nan 8.370 nan 0.000 0.509 101 T N -0.799 113.807 114.554 0.086 0.000 3.231 101 T HA 0.383 4.733 4.350 -0.000 0.000 0.292 101 T C 1.054 175.804 174.700 0.083 0.000 1.001 101 T CA -0.014 62.127 62.100 0.068 0.000 0.920 101 T CB 1.056 69.955 68.868 0.052 0.000 1.140 101 T HN 0.162 nan 8.240 nan 0.000 0.525 102 G N 2.350 111.238 108.800 0.145 0.000 2.248 102 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.263 102 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.263 102 G C -0.345 174.721 174.900 0.278 0.000 1.082 102 G CA -0.455 44.779 45.100 0.223 0.000 0.863 102 G HN 0.556 nan 8.290 nan 0.000 0.495 103 N N -1.003 117.849 118.700 0.253 0.000 2.453 103 N HA 0.885 5.625 4.740 -0.000 0.000 0.290 103 N C -0.671 174.933 175.510 0.157 0.000 1.250 103 N CA -0.608 52.549 53.050 0.178 0.000 0.815 103 N CB 1.737 40.249 38.487 0.042 0.000 1.381 103 N HN 0.624 nan 8.380 nan 0.000 0.510 104 F N -1.621 118.218 119.950 -0.185 0.000 2.669 104 F HA 0.435 4.962 4.527 -0.000 0.000 0.315 104 F C -1.353 174.379 175.800 -0.113 0.000 1.109 104 F CA -0.882 56.913 58.000 -0.342 0.000 1.028 104 F CB 1.182 39.601 39.000 -0.968 0.000 1.287 104 F HN 0.223 nan 8.300 nan 0.000 0.452 105 S N 4.336 119.996 115.700 -0.068 0.000 2.596 105 S HA 0.799 5.269 4.470 -0.000 0.000 0.318 105 S C -1.044 173.594 174.600 0.063 0.000 1.097 105 S CA -0.517 57.607 58.200 -0.126 0.000 1.080 105 S CB 0.309 63.431 63.200 -0.129 0.000 0.991 105 S HN 0.788 nan 8.310 nan 0.000 0.471 106 F N 2.584 122.536 119.950 0.002 0.000 2.618 106 F HA 1.004 5.531 4.527 -0.000 0.000 0.332 106 F C 0.443 176.272 175.800 0.048 0.000 1.061 106 F CA -0.230 57.809 58.000 0.065 0.000 0.974 106 F CB 0.661 39.747 39.000 0.142 0.000 1.310 106 F HN 0.950 nan 8.300 nan 0.000 0.491 129 D N 3.395 123.768 120.400 -0.046 0.000 2.387 129 D HA 0.694 5.334 4.640 -0.000 0.000 0.255 129 D C -0.782 175.412 176.300 -0.177 0.000 1.081 129 D CA -0.239 53.709 54.000 -0.086 0.000 0.994 129 D CB 2.830 43.635 40.800 0.008 0.000 1.127 129 D HN 0.252 nan 8.370 nan 0.000 0.513 130 V N 1.271 120.955 119.914 -0.384 0.000 2.707 130 V HA 0.137 4.257 4.120 -0.000 0.000 0.271 130 V C -0.472 175.252 176.094 -0.617 0.000 1.013 130 V CA -0.679 61.334 62.300 -0.478 0.000 0.908 130 V CB 1.635 33.097 31.823 -0.600 0.000 1.051 130 V HN 0.521 nan 8.190 nan 0.000 0.476 131 T N 3.422 117.755 114.554 -0.367 0.000 2.875 131 T HA 0.685 5.035 4.350 -0.000 0.000 0.284 131 T C -0.195 174.306 174.700 -0.331 0.000 0.995 131 T CA -0.582 61.300 62.100 -0.364 0.000 1.060 131 T CB 2.136 70.855 68.868 -0.249 0.000 0.967 131 T HN 0.299 nan 8.240 nan 0.000 0.476 132 V N 3.306 122.928 119.914 -0.488 0.000 2.407 132 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 132 V C 0.104 176.066 176.094 -0.219 0.000 1.018 132 V CA -0.991 61.106 62.300 -0.338 0.000 0.842 132 V CB 1.246 32.809 31.823 -0.433 0.000 0.996 132 V HN 0.890 nan 8.190 nan 0.000 0.426 133 N N 4.687 123.325 118.700 -0.103 0.000 2.426 133 N HA 0.665 5.405 4.740 -0.000 0.000 0.275 133 N C -1.171 174.316 175.510 -0.037 0.000 1.019 133 N CA -0.522 52.484 53.050 -0.074 0.000 0.941 133 N CB 1.008 39.444 38.487 -0.085 0.000 1.123 133 N HN 0.564 nan 8.380 nan 0.000 0.486 134 L N 2.665 123.871 121.223 -0.028 0.000 2.301 134 L HA 0.791 5.131 4.340 -0.000 0.000 0.264 134 L C -0.414 176.359 176.870 -0.161 0.000 1.016 134 L CA -0.927 53.891 54.840 -0.037 0.000 0.821 134 L CB 1.912 44.021 42.059 0.083 0.000 1.346 134 L HN 0.309 nan 8.230 nan 0.000 0.429 135 V N 0.512 120.304 119.914 -0.203 0.000 3.314 135 V HA 0.436 4.556 4.120 -0.000 0.000 0.285 135 V C -1.677 174.304 176.094 -0.189 0.000 1.630 135 V CA -0.770 61.384 62.300 -0.242 0.000 1.054 135 V CB 2.737 34.286 31.823 -0.457 0.000 1.191 135 V HN 0.870 nan 8.190 nan 0.000 0.472 136 R N 2.346 122.777 120.500 -0.114 0.000 2.668 136 R HA 0.584 4.924 4.340 -0.000 0.000 0.279 136 R C -2.178 174.173 176.300 0.086 0.000 0.976 136 R CA -1.445 54.612 56.100 -0.071 0.000 0.978 136 R CB 0.561 30.748 30.300 -0.188 0.000 1.133 136 R HN 0.453 nan 8.270 nan 0.000 0.484 137 P HA -0.282 nan 4.420 nan 0.000 0.233 137 P C 0.696 178.072 177.300 0.127 0.000 1.141 137 P CA 2.240 65.397 63.100 0.095 0.000 0.951 137 P CB -0.071 31.673 31.700 0.074 0.000 0.778 138 G N -2.967 105.940 108.800 0.179 0.000 4.178 138 G HA2 0.043 4.003 3.960 -0.000 0.000 0.287 138 G HA3 0.043 4.003 3.960 -0.000 0.000 0.287 138 G C 0.278 175.261 174.900 0.138 0.000 1.293 138 G CA -0.230 44.923 45.100 0.088 0.000 1.393 138 G HN 0.167 nan 8.290 nan 0.000 0.623 139 Y N 0.838 121.160 120.300 0.037 0.000 2.448 139 Y HA 0.076 4.626 4.550 -0.000 0.000 0.289 139 Y C 2.569 178.476 175.900 0.011 0.000 1.114 139 Y CA 0.523 58.643 58.100 0.033 0.000 1.235 139 Y CB 0.080 38.561 38.460 0.035 0.000 1.045 139 Y HN 0.357 nan 8.280 nan 0.000 0.554 140 R N -0.131 120.383 120.500 0.023 0.000 2.133 140 R HA -0.191 4.149 4.340 -0.000 0.000 0.247 140 R C 1.797 178.019 176.300 -0.130 0.000 1.151 140 R CA 2.032 58.097 56.100 -0.059 0.000 0.971 140 R CB -0.635 29.661 30.300 -0.007 0.000 0.866 140 R HN 0.294 nan 8.270 nan 0.000 0.447 141 V N 1.023 120.871 119.914 -0.109 0.000 2.317 141 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 141 V C 2.451 178.453 176.094 -0.154 0.000 1.065 141 V CA 2.202 64.437 62.300 -0.110 0.000 1.049 141 V CB -0.875 30.894 31.823 -0.090 0.000 0.651 141 V HN 0.616 nan 8.190 nan 0.000 0.450 142 A N -1.629 121.036 122.820 -0.258 0.000 2.169 142 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 142 A C 2.176 179.588 177.584 -0.288 0.000 1.153 142 A CA 0.865 52.730 52.037 -0.286 0.000 0.756 142 A CB -0.129 18.641 19.000 -0.383 0.000 0.813 142 A HN 0.409 nan 8.150 nan 0.000 0.471 143 K N 0.142 120.363 120.400 -0.299 0.000 2.313 143 K HA 0.067 4.387 4.320 -0.000 0.000 0.197 143 K C 1.212 177.748 176.600 -0.107 0.000 1.061 143 K CA 0.337 56.507 56.287 -0.195 0.000 0.980 143 K CB -0.107 32.283 32.500 -0.183 0.000 0.888 143 K HN 0.762 nan 8.250 nan 0.000 0.502 144 R N 1.123 121.566 120.500 -0.095 0.000 3.255 144 R HA -0.007 4.333 4.340 -0.000 0.000 0.268 144 R C 0.204 176.472 176.300 -0.053 0.000 1.121 144 R CA 0.584 56.648 56.100 -0.060 0.000 1.133 144 R CB 0.034 30.303 30.300 -0.052 0.000 1.038 144 R HN -0.216 nan 8.270 nan 0.000 0.523 145 D N -0.787 119.589 120.400 -0.040 0.000 2.725 145 D HA 0.074 4.714 4.640 -0.000 0.000 0.269 145 D C -0.196 176.084 176.300 -0.032 0.000 1.018 145 D CA 0.812 54.792 54.000 -0.034 0.000 0.956 145 D CB 0.118 40.903 40.800 -0.026 0.000 1.141 145 D HN 0.337 nan 8.370 nan 0.000 0.478 146 K N 0.892 121.275 120.400 -0.029 0.000 2.298 146 K HA 0.502 4.822 4.320 -0.000 0.000 0.280 146 K C 0.479 177.061 176.600 -0.031 0.000 1.032 146 K CA 0.212 56.483 56.287 -0.026 0.000 0.958 146 K CB 1.064 33.551 32.500 -0.022 0.000 0.978 146 K HN 0.061 nan 8.250 nan 0.000 0.472 147 A N 1.485 124.288 122.820 -0.028 0.000 2.744 147 A HA -0.229 4.091 4.320 -0.000 0.000 0.300 147 A C 0.580 178.141 177.584 -0.038 0.000 1.512 147 A CA 1.017 53.036 52.037 -0.029 0.000 0.851 147 A CB -2.527 16.457 19.000 -0.026 0.000 0.987 147 A HN 0.834 nan 8.150 nan 0.000 0.507 148 S N -1.443 114.231 115.700 -0.044 0.000 2.580 148 S HA 0.618 5.088 4.470 -0.000 0.000 0.261 148 S C 0.217 174.785 174.600 -0.053 0.000 1.366 148 S CA 0.602 58.767 58.200 -0.058 0.000 0.996 148 S CB 1.049 64.211 63.200 -0.064 0.000 0.902 148 S HN 1.257 nan 8.310 nan 0.000 0.566 149 R N -0.844 119.617 120.500 -0.065 0.000 2.728 149 R HA 0.360 4.700 4.340 -0.000 0.000 0.259 149 R C -1.161 175.105 176.300 -0.057 0.000 1.057 149 R CA -0.123 55.946 56.100 -0.051 0.000 0.908 149 R CB 1.513 31.788 30.300 -0.041 0.000 1.259 149 R HN 0.838 nan 8.270 nan 0.000 0.472 150 S N 2.990 118.670 115.700 -0.034 0.000 2.576 150 S HA 0.323 4.793 4.470 -0.000 0.000 0.276 150 S C 0.346 174.949 174.600 0.004 0.000 1.339 150 S CA -0.581 57.609 58.200 -0.016 0.000 1.039 150 S CB 0.357 63.560 63.200 0.005 0.000 0.902 150 S HN 0.366 nan 8.310 nan 0.000 0.516 151 I N 5.544 126.139 120.570 0.041 0.000 2.533 151 I HA 0.233 4.403 4.170 -0.000 0.000 0.284 151 I C -1.868 174.305 176.117 0.093 0.000 1.109 151 I CA -2.345 59.007 61.300 0.086 0.000 1.412 151 I CB -0.227 37.890 38.000 0.194 0.000 1.396 151 I HN 0.482 nan 8.210 nan 0.000 0.543 152 P HA -0.029 nan 4.420 nan 0.000 0.264 152 P C 1.212 178.573 177.300 0.102 0.000 1.179 152 P CA 0.298 63.445 63.100 0.078 0.000 0.763 152 P CB 0.406 32.149 31.700 0.071 0.000 0.806 153 T N 0.116 114.714 114.554 0.073 0.000 2.849 153 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 153 T C 1.137 175.878 174.700 0.068 0.000 1.066 153 T CA 1.259 63.398 62.100 0.065 0.000 1.130 153 T CB -0.448 68.447 68.868 0.047 0.000 0.864 153 T HN 0.246 nan 8.240 nan 0.000 0.481 154 K N 0.229 120.677 120.400 0.079 0.000 2.296 154 K HA 0.103 4.423 4.320 -0.000 0.000 0.200 154 K C 1.730 178.389 176.600 0.099 0.000 1.048 154 K CA 0.836 57.168 56.287 0.076 0.000 0.966 154 K CB -0.384 32.161 32.500 0.076 0.000 0.754 154 K HN 0.581 nan 8.250 nan 0.000 0.466 155 H N 0.358 119.452 119.070 0.039 0.000 2.505 155 H HA 0.260 4.816 4.556 -0.000 0.000 0.286 155 H C -0.346 175.011 175.328 0.048 0.000 1.072 155 H CA -0.311 55.764 56.048 0.045 0.000 1.141 155 H CB 0.289 30.081 29.762 0.049 0.000 1.550 155 H HN -0.161 nan 8.280 nan 0.000 0.547 156 R N 0.401 120.933 120.500 0.053 0.000 2.532 156 R HA 0.217 4.557 4.340 -0.000 0.000 0.272 156 R C -0.764 175.521 176.300 -0.025 0.000 1.032 156 R CA -1.116 55.006 56.100 0.036 0.000 1.089 156 R CB 1.113 31.449 30.300 0.060 0.000 1.098 156 R HN 0.175 nan 8.270 nan 0.000 0.526 157 L N 1.947 123.156 121.223 -0.023 0.000 2.326 157 L HA 0.277 4.617 4.340 -0.000 0.000 0.278 157 L C -0.583 176.296 176.870 0.013 0.000 1.092 157 L CA -0.006 54.818 54.840 -0.027 0.000 0.810 157 L CB 0.746 42.785 42.059 -0.034 0.000 1.153 157 L HN 0.473 nan 8.230 nan 0.000 0.439 158 N N 4.805 123.512 118.700 0.013 0.000 2.443 158 N HA 0.504 5.244 4.740 -0.000 0.000 0.293 158 N C -2.071 173.460 175.510 0.035 0.000 1.159 158 N CA -1.449 51.616 53.050 0.025 0.000 0.904 158 N CB 0.925 39.417 38.487 0.008 0.000 1.214 158 N HN 0.319 nan 8.380 nan 0.000 0.513 159 P HA -0.279 nan 4.420 nan 0.000 0.214 159 P C 0.765 178.007 177.300 -0.097 0.000 1.172 159 P CA 2.175 65.286 63.100 0.018 0.000 0.925 159 P CB 0.089 31.798 31.700 0.015 0.000 0.793 160 A N -0.240 122.527 122.820 -0.087 0.000 1.873 160 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 160 A C 2.147 179.690 177.584 -0.068 0.000 1.193 160 A CA 2.419 54.394 52.037 -0.103 0.000 0.629 160 A CB -1.690 17.271 19.000 -0.064 0.000 0.826 160 A HN 0.150 nan 8.150 nan 0.000 0.447 161 D N -0.201 120.184 120.400 -0.024 0.000 2.158 161 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 161 D C 2.221 178.546 176.300 0.042 0.000 0.995 161 D CA 1.535 55.538 54.000 0.006 0.000 0.846 161 D CB -0.278 40.520 40.800 -0.002 0.000 0.941 161 D HN 0.469 nan 8.370 nan 0.000 0.456 162 A N 0.782 123.628 122.820 0.044 0.000 1.841 162 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 162 A C 2.602 180.242 177.584 0.092 0.000 1.195 162 A CA 1.511 53.632 52.037 0.140 0.000 0.611 162 A CB -0.927 18.216 19.000 0.239 0.000 0.835 162 A HN 0.113 nan 8.150 nan 0.000 0.443 163 V N 0.390 120.200 119.914 -0.174 0.000 2.222 163 V HA -0.367 3.753 4.120 -0.000 0.000 0.252 163 V C 3.000 179.038 176.094 -0.094 0.000 1.060 163 V CA 2.468 64.589 62.300 -0.299 0.000 1.027 163 V CB -1.832 29.723 31.823 -0.448 0.000 0.644 163 V HN 0.683 nan 8.190 nan 0.000 0.448 164 A N 0.154 122.945 122.820 -0.048 0.000 1.873 164 A HA -0.360 3.960 4.320 -0.000 0.000 0.219 164 A C 2.086 179.710 177.584 0.067 0.000 1.269 164 A CA 2.747 54.788 52.037 0.008 0.000 0.671 164 A CB -1.132 17.890 19.000 0.036 0.000 0.842 164 A HN 0.571 nan 8.150 nan 0.000 0.460 165 F N 0.649 120.594 119.950 -0.007 0.000 2.045 165 F HA -0.278 4.249 4.527 -0.000 0.000 0.297 165 F C 2.106 177.929 175.800 0.038 0.000 1.114 165 F CA 2.201 60.216 58.000 0.025 0.000 1.207 165 F CB -0.508 38.519 39.000 0.044 0.000 0.964 165 F HN 0.263 nan 8.300 nan 0.000 0.486 166 I N 0.004 120.544 120.570 -0.050 0.000 2.133 166 I HA -0.290 3.880 4.170 -0.000 0.000 0.238 166 I C 2.511 178.544 176.117 -0.139 0.000 1.074 166 I CA 1.837 63.049 61.300 -0.147 0.000 1.342 166 I CB -0.887 37.130 38.000 0.029 0.000 1.053 166 I HN 0.269 nan 8.210 nan 0.000 0.404 167 E N 0.838 120.980 120.200 -0.097 0.000 2.136 167 E HA -0.313 4.037 4.350 -0.000 0.000 0.202 167 E C 1.672 178.218 176.600 -0.091 0.000 1.019 167 E CA 1.590 57.934 56.400 -0.092 0.000 0.819 167 E CB -0.094 29.550 29.700 -0.092 0.000 0.739 167 E HN 0.269 nan 8.360 nan 0.000 0.458 168 S N -0.099 115.537 115.700 -0.106 0.000 3.120 168 S HA 0.003 4.473 4.470 -0.000 0.000 0.259 168 S C -0.806 173.714 174.600 -0.133 0.000 1.191 168 S CA 0.533 58.669 58.200 -0.107 0.000 1.257 168 S CB -0.484 62.669 63.200 -0.079 0.000 0.964 168 S HN 0.237 nan 8.310 nan 0.000 0.473 169 T N 2.095 116.604 114.554 -0.075 0.000 3.824 169 T HA 0.190 4.540 4.350 -0.000 0.000 0.232 169 T C -1.343 173.528 174.700 0.285 0.000 0.927 169 T CA -0.565 61.582 62.100 0.077 0.000 1.620 169 T CB -0.350 68.459 68.868 -0.098 0.000 0.762 169 T HN 0.301 nan 8.240 nan 0.000 0.619 170 Y N 0.999 121.242 120.300 -0.096 0.000 3.233 170 Y HA -0.161 4.388 4.550 -0.000 0.000 0.201 170 Y C 0.432 176.283 175.900 -0.081 0.000 1.486 170 Y CA 0.812 58.865 58.100 -0.078 0.000 1.326 170 Y CB -2.216 36.203 38.460 -0.069 0.000 1.460 170 Y HN 0.946 nan 8.280 nan 0.000 0.512 171 D N -3.611 116.797 120.400 0.014 0.000 3.037 171 D HA 0.648 5.288 4.640 -0.000 0.000 0.347 171 D C -1.405 174.865 176.300 -0.050 0.000 1.437 171 D CA -0.596 53.391 54.000 -0.022 0.000 0.783 171 D CB 0.804 41.584 40.800 -0.034 0.000 1.384 171 D HN 0.001 nan 8.370 nan 0.000 0.478 172 V N 0.165 120.044 119.914 -0.058 0.000 2.962 172 V HA 0.478 4.598 4.120 -0.000 0.000 0.313 172 V C 0.850 176.901 176.094 -0.073 0.000 1.099 172 V CA -0.494 61.768 62.300 -0.063 0.000 0.971 172 V CB 1.367 33.159 31.823 -0.052 0.000 1.028 172 V HN 0.866 nan 8.190 nan 0.000 0.430 173 E N 2.201 122.352 120.200 -0.082 0.000 4.326 173 E HA -0.037 4.313 4.350 -0.000 0.000 0.579 173 E C 1.302 177.867 176.600 -0.059 0.000 0.353 173 E CA 0.486 56.828 56.400 -0.097 0.000 3.853 173 E CB -0.489 29.136 29.700 -0.125 0.000 2.282 173 E HN 0.187 nan 8.360 nan 0.000 0.303 174 V N 0.105 119.986 119.914 -0.055 0.000 2.271 174 V HA -0.285 3.834 4.120 -0.000 0.000 0.252 174 V C 1.400 177.488 176.094 -0.009 0.000 1.037 174 V CA 2.775 65.063 62.300 -0.020 0.000 1.077 174 V CB -1.743 30.065 31.823 -0.025 0.000 0.712 174 V HN 0.975 nan 8.190 nan 0.000 0.487 175 S N 0.000 115.690 115.700 -0.016 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 175 S CA 0.000 nan 58.200 nan 0.000 1.107 175 S CB 0.000 nan 63.200 nan 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517