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 1q82_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 0.000 175.869 175.800 0.114 0.000 0.967 10 F CA 0.000 58.069 58.000 0.115 0.000 1.383 10 F CB 0.000 39.071 39.000 0.119 0.000 1.145 11 H N 2.255 120.536 119.070 -1.315 0.000 2.172 11 H HA 0.304 4.860 4.556 -0.000 0.000 0.346 11 H C 1.205 176.316 175.328 -0.363 0.000 1.901 11 H CA 0.991 56.592 56.048 -0.744 0.000 1.403 11 H CB 0.095 29.297 29.762 -0.934 0.000 1.654 11 H HN 0.724 nan 8.280 nan 0.000 0.548 12 E N -1.911 117.933 120.200 -0.594 0.000 5.052 12 E HA -0.218 4.132 4.350 -0.000 0.000 0.167 12 E C 0.892 177.354 176.600 -0.230 0.000 1.146 12 E CA 1.582 57.699 56.400 -0.471 0.000 2.262 12 E CB -0.818 28.462 29.700 -0.700 0.000 1.785 12 E HN 0.554 nan 8.360 nan 0.000 0.455 13 M N -0.355 119.129 119.600 -0.194 0.000 2.356 13 M HA 0.234 4.714 4.480 -0.000 0.000 0.262 13 M C 1.310 177.620 176.300 0.018 0.000 1.097 13 M CA 0.420 55.684 55.300 -0.060 0.000 0.991 13 M CB 0.514 33.095 32.600 -0.031 0.000 1.450 13 M HN 0.087 nan 8.290 nan 0.000 0.495 14 R N 0.852 121.338 120.500 -0.024 0.000 2.453 14 R HA 0.160 4.500 4.340 -0.000 0.000 0.233 14 R C 0.084 176.350 176.300 -0.056 0.000 0.895 14 R CA 0.171 56.273 56.100 0.002 0.000 1.028 14 R CB 0.793 31.146 30.300 0.089 0.000 1.255 14 R HN 0.547 nan 8.270 nan 0.000 0.571 15 E N 2.668 122.830 120.200 -0.062 0.000 2.290 15 E HA 0.252 4.602 4.350 -0.000 0.000 0.277 15 E C -2.373 174.108 176.600 -0.198 0.000 1.035 15 E CA -2.090 54.264 56.400 -0.077 0.000 0.873 15 E CB 0.436 30.126 29.700 -0.016 0.000 1.029 15 E HN -0.170 nan 8.360 nan 0.000 0.419 16 P HA -0.113 nan 4.420 nan 0.000 0.273 16 P C -0.754 176.040 177.300 -0.843 0.000 1.237 16 P CA 0.340 63.069 63.100 -0.620 0.000 0.813 16 P CB 0.347 31.568 31.700 -0.798 0.000 0.930 17 R N -0.886 119.157 120.500 -0.762 0.000 2.739 17 R HA 0.470 4.810 4.340 -0.000 0.000 0.266 17 R C -1.567 174.620 176.300 -0.189 0.000 1.044 17 R CA -0.846 54.998 56.100 -0.428 0.000 0.885 17 R CB 0.338 30.526 30.300 -0.186 0.000 1.260 17 R HN 0.177 nan 8.270 nan 0.000 0.477 18 I N 1.597 122.187 120.570 0.033 0.000 2.371 18 I HA 0.186 4.356 4.170 -0.000 0.000 0.290 18 I C -0.042 176.085 176.117 0.016 0.000 1.028 18 I CA -0.025 61.324 61.300 0.081 0.000 1.345 18 I CB 1.342 39.447 38.000 0.176 0.000 1.407 18 I HN 0.582 nan 8.210 nan 0.000 0.501 19 E N 9.242 129.427 120.200 -0.026 0.000 2.207 19 E HA 0.242 4.592 4.350 -0.000 0.000 0.250 19 E C -1.097 175.483 176.600 -0.034 0.000 0.890 19 E CA -0.690 55.687 56.400 -0.038 0.000 0.749 19 E CB 0.831 30.474 29.700 -0.095 0.000 1.193 19 E HN 0.614 nan 8.360 nan 0.000 0.423 20 K N -0.285 120.104 120.400 -0.018 0.000 7.484 20 K HA -0.132 4.188 4.320 -0.000 0.000 0.590 20 K C -1.826 174.739 176.600 -0.057 0.000 2.588 20 K CA 0.305 56.570 56.287 -0.037 0.000 2.018 20 K CB -1.026 31.450 32.500 -0.040 0.000 2.133 20 K HN 0.150 nan 8.250 nan 0.000 0.239 21 V N 3.026 122.886 119.914 -0.089 0.000 2.447 21 V HA 0.325 4.445 4.120 -0.000 0.000 0.292 21 V C -0.319 175.653 176.094 -0.202 0.000 1.021 21 V CA -0.938 61.284 62.300 -0.130 0.000 0.850 21 V CB 1.802 33.574 31.823 -0.085 0.000 1.005 21 V HN 0.541 nan 8.190 nan 0.000 0.426 22 V N 5.868 125.665 119.914 -0.194 0.000 2.385 22 V HA 0.383 4.503 4.120 -0.000 0.000 0.269 22 V C 0.135 176.102 176.094 -0.213 0.000 1.043 22 V CA -0.493 61.695 62.300 -0.187 0.000 0.906 22 V CB 1.654 33.389 31.823 -0.147 0.000 0.995 22 V HN 0.741 nan 8.190 nan 0.000 0.467 23 V N 3.483 123.258 119.914 -0.232 0.000 2.334 23 V HA 0.665 4.785 4.120 -0.000 0.000 0.281 23 V C -0.387 175.662 176.094 -0.074 0.000 1.016 23 V CA -0.267 61.907 62.300 -0.210 0.000 0.832 23 V CB 1.122 32.729 31.823 -0.360 0.000 0.999 23 V HN 1.004 nan 8.190 nan 0.000 0.439 24 H N 6.068 125.046 119.070 -0.153 0.000 2.806 24 H HA 0.595 5.151 4.556 -0.000 0.000 0.367 24 H C -1.776 173.495 175.328 -0.095 0.000 1.136 24 H CA -1.420 54.559 56.048 -0.115 0.000 1.178 24 H CB 2.284 31.982 29.762 -0.108 0.000 1.718 24 H HN 0.710 nan 8.280 nan 0.000 0.540 25 M N 3.659 122.821 119.600 -0.730 0.000 2.055 25 M HA 0.247 4.727 4.480 -0.000 0.000 0.346 25 M C 0.665 176.478 176.300 -0.812 0.000 1.074 25 M CA -0.700 54.210 55.300 -0.650 0.000 1.009 25 M CB 1.492 33.917 32.600 -0.292 0.000 1.423 25 M HN 0.834 nan 8.290 nan 0.000 0.410 26 G N 5.259 113.547 108.800 -0.854 0.000 2.916 26 G HA2 0.368 4.328 3.960 -0.000 0.000 0.280 26 G HA3 0.368 4.328 3.960 -0.000 0.000 0.280 26 G C 0.282 175.081 174.900 -0.169 0.000 0.758 26 G CA -0.327 44.618 45.100 -0.259 0.000 1.993 26 G HN 0.661 nan 8.290 nan 0.000 0.564 27 I N 0.368 120.813 120.570 -0.207 0.000 3.394 27 I HA 0.341 4.511 4.170 -0.000 0.000 0.264 27 I C 1.548 177.484 176.117 -0.302 0.000 1.184 27 I CA -0.314 60.831 61.300 -0.258 0.000 0.890 27 I CB 0.816 38.642 38.000 -0.290 0.000 1.619 27 I HN 0.287 nan 8.210 nan 0.000 0.820 28 G N -0.027 108.427 108.800 -0.577 0.000 3.993 28 G HA2 0.492 4.452 3.960 -0.000 0.000 0.294 28 G HA3 0.492 4.452 3.960 -0.000 0.000 0.294 28 G C -0.492 174.137 174.900 -0.452 0.000 1.043 28 G CA 0.071 44.922 45.100 -0.416 0.000 0.839 28 G HN 0.874 nan 8.290 nan 0.000 0.516 36 N N 0.282 118.988 118.700 0.011 0.000 2.310 36 N HA -0.250 4.490 4.740 -0.000 0.000 0.193 36 N C 1.472 176.980 175.510 -0.004 0.000 1.001 36 N CA 2.326 55.378 53.050 0.003 0.000 0.890 36 N CB -0.667 37.824 38.487 0.007 0.000 0.972 36 N HN 1.188 nan 8.380 nan 0.000 0.445 37 A N 0.842 123.656 122.820 -0.009 0.000 2.019 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 37 A C 2.129 179.696 177.584 -0.028 0.000 1.164 37 A CA 1.178 53.201 52.037 -0.023 0.000 0.644 37 A CB -0.540 18.433 19.000 -0.044 0.000 0.805 37 A HN 0.463 nan 8.150 nan 0.000 0.449 38 E N 0.378 120.562 120.200 -0.026 0.000 2.086 38 E HA -0.245 4.105 4.350 -0.000 0.000 0.200 38 E C 1.396 177.985 176.600 -0.018 0.000 1.012 38 E CA 1.351 57.736 56.400 -0.026 0.000 0.812 38 E CB -0.314 29.373 29.700 -0.020 0.000 0.743 38 E HN 0.614 nan 8.360 nan 0.000 0.453 39 D N 0.932 121.326 120.400 -0.011 0.000 2.160 39 D HA -0.232 4.408 4.640 -0.000 0.000 0.189 39 D C 2.220 178.519 176.300 -0.001 0.000 1.003 39 D CA 1.847 55.843 54.000 -0.006 0.000 0.846 39 D CB -0.543 40.255 40.800 -0.003 0.000 0.949 39 D HN 0.406 nan 8.370 nan 0.000 0.446 40 I N -1.341 119.228 120.570 -0.001 0.000 2.286 40 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 40 I C 2.543 178.668 176.117 0.013 0.000 1.115 40 I CA 1.017 62.322 61.300 0.007 0.000 1.392 40 I CB -0.553 37.450 38.000 0.005 0.000 1.065 40 I HN -0.065 nan 8.210 nan 0.000 0.418 41 L N 1.651 122.872 121.223 -0.004 0.000 2.083 41 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 41 L C 2.859 179.726 176.870 -0.006 0.000 1.083 41 L CA 1.586 56.419 54.840 -0.011 0.000 0.752 41 L CB -0.992 41.042 42.059 -0.042 0.000 0.899 41 L HN 0.438 nan 8.230 nan 0.000 0.433 42 G N -0.426 108.370 108.800 -0.007 0.000 2.442 42 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 42 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 42 G C 1.407 176.315 174.900 0.014 0.000 1.141 42 G CA 0.691 45.789 45.100 -0.004 0.000 0.763 42 G HN 0.445 nan 8.290 nan 0.000 0.554 43 E N -0.312 119.902 120.200 0.023 0.000 2.086 43 E HA 0.112 4.462 4.350 -0.000 0.000 0.190 43 E C 2.337 178.976 176.600 0.065 0.000 0.975 43 E CA 0.112 56.533 56.400 0.035 0.000 0.813 43 E CB -0.075 29.641 29.700 0.027 0.000 0.768 43 E HN 0.431 nan 8.360 nan 0.000 0.457 44 I N 1.686 122.308 120.570 0.087 0.000 2.454 44 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 44 I C 2.146 178.432 176.117 0.281 0.000 1.156 44 I CA 1.619 63.022 61.300 0.171 0.000 1.433 44 I CB 0.012 38.134 38.000 0.203 0.000 1.082 44 I HN 0.238 nan 8.210 nan 0.000 0.432 45 T N -3.495 111.144 114.554 0.142 0.000 3.111 45 T HA 0.375 4.725 4.350 -0.000 0.000 0.236 45 T C 1.411 176.150 174.700 0.066 0.000 0.984 45 T CA 0.609 62.758 62.100 0.082 0.000 1.195 45 T CB 0.576 69.372 68.868 -0.119 0.000 0.929 45 T HN 0.345 nan 8.240 nan 0.000 0.431 46 G N 1.437 110.253 108.800 0.028 0.000 2.234 46 G HA2 0.023 3.983 3.960 -0.000 0.000 0.153 46 G HA3 0.023 3.983 3.960 -0.000 0.000 0.153 46 G C -0.233 174.668 174.900 0.002 0.000 1.013 46 G CA 0.042 45.155 45.100 0.022 0.000 0.712 46 G HN 1.023 nan 8.290 nan 0.000 0.491 47 Q N -0.349 119.443 119.800 -0.014 0.000 2.435 47 Q HA 0.742 5.082 4.340 -0.000 0.000 0.282 47 Q C 0.020 176.004 176.000 -0.026 0.000 1.020 47 Q CA -1.294 54.497 55.803 -0.020 0.000 0.820 47 Q CB 1.003 29.726 28.738 -0.025 0.000 1.436 47 Q HN 0.167 nan 8.270 nan 0.000 0.395 48 M N 2.045 121.632 119.600 -0.021 0.000 2.219 48 M HA 0.077 4.557 4.480 -0.000 0.000 0.340 48 M C -2.035 174.246 176.300 -0.030 0.000 1.135 48 M CA -0.409 54.878 55.300 -0.022 0.000 0.976 48 M CB -0.351 32.238 32.600 -0.018 0.000 1.713 48 M HN 0.514 nan 8.290 nan 0.000 0.457 49 P HA 0.468 nan 4.420 nan 0.000 0.280 49 P C -1.182 176.102 177.300 -0.026 0.000 1.272 49 P CA -0.649 62.431 63.100 -0.034 0.000 0.819 49 P CB 1.032 32.712 31.700 -0.033 0.000 1.122 50 V N 1.789 121.689 119.914 -0.024 0.000 2.604 50 V HA 0.347 4.467 4.120 -0.000 0.000 0.305 50 V C 0.399 176.487 176.094 -0.010 0.000 1.043 50 V CA -0.904 61.385 62.300 -0.018 0.000 0.888 50 V CB 1.776 33.587 31.823 -0.020 0.000 0.995 50 V HN 0.475 nan 8.190 nan 0.000 0.429 51 R N 2.121 122.615 120.500 -0.010 0.000 2.811 51 R HA 0.227 4.567 4.340 -0.000 0.000 0.265 51 R C -0.148 176.152 176.300 0.000 0.000 1.026 51 R CA 0.154 56.250 56.100 -0.007 0.000 1.142 51 R CB 0.044 30.339 30.300 -0.009 0.000 1.027 51 R HN 0.678 nan 8.270 nan 0.000 0.465 52 T N 2.956 117.513 114.554 0.005 0.000 3.141 52 T HA 0.220 4.570 4.350 -0.000 0.000 0.377 52 T C -0.032 174.669 174.700 0.002 0.000 1.258 52 T CA -0.612 61.496 62.100 0.013 0.000 1.263 52 T CB 0.779 69.680 68.868 0.056 0.000 1.066 52 T HN 0.233 nan 8.240 nan 0.000 0.546 53 K N 1.571 121.968 120.400 -0.005 0.000 2.187 53 K HA 0.669 4.989 4.320 -0.000 0.000 0.247 53 K C 0.244 176.839 176.600 -0.007 0.000 1.019 53 K CA -0.460 55.823 56.287 -0.007 0.000 0.893 53 K CB 0.533 33.028 32.500 -0.009 0.000 1.025 53 K HN 0.563 nan 8.250 nan 0.000 0.500 54 A N 1.303 124.120 122.820 -0.006 0.000 2.430 54 A HA 0.514 4.834 4.320 -0.000 0.000 0.300 54 A C -1.104 176.479 177.584 -0.003 0.000 1.124 54 A CA -0.811 51.223 52.037 -0.004 0.000 0.766 54 A CB 1.167 20.166 19.000 -0.002 0.000 1.328 54 A HN 0.603 nan 8.150 nan 0.000 0.424 55 K N 0.735 121.133 120.400 -0.002 0.000 2.208 55 K HA 0.727 5.047 4.320 -0.000 0.000 0.247 55 K C -0.981 175.622 176.600 0.005 0.000 0.953 55 K CA -0.688 55.599 56.287 -0.000 0.000 0.837 55 K CB 1.630 34.127 32.500 -0.004 0.000 1.131 55 K HN 0.781 nan 8.250 nan 0.000 0.431 56 R N -0.176 120.328 120.500 0.008 0.000 1.008 56 R HA -0.112 4.228 4.340 -0.000 0.000 0.429 56 R C -1.079 175.234 176.300 0.020 0.000 1.364 56 R CA 0.252 56.359 56.100 0.012 0.000 1.225 56 R CB -0.982 29.324 30.300 0.010 0.000 3.501 56 R HN 0.661 nan 8.270 nan 0.000 0.510 57 T N 2.819 117.388 114.554 0.024 0.000 2.771 57 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 57 T C -0.106 174.617 174.700 0.038 0.000 0.954 57 T CA -0.480 61.642 62.100 0.037 0.000 1.045 57 T CB 1.120 70.009 68.868 0.036 0.000 0.917 57 T HN 0.284 nan 8.240 nan 0.000 0.484 58 V N 2.120 122.066 119.914 0.052 0.000 3.078 58 V HA 0.530 4.650 4.120 -0.000 0.000 0.311 58 V C 1.520 177.653 176.094 0.064 0.000 1.138 58 V CA -0.822 61.506 62.300 0.048 0.000 1.007 58 V CB 2.018 33.865 31.823 0.039 0.000 1.045 58 V HN 0.888 nan 8.190 nan 0.000 0.432 59 G N 0.832 109.658 108.800 0.043 0.000 2.507 59 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.221 59 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.221 59 G C 0.634 175.572 174.900 0.063 0.000 1.119 59 G CA 1.034 46.155 45.100 0.034 0.000 0.751 59 G HN 0.941 nan 8.290 nan 0.000 0.574 60 E N -0.069 120.182 120.200 0.084 0.000 2.975 60 E HA 0.162 4.512 4.350 -0.000 0.000 0.301 60 E C 0.261 176.991 176.600 0.217 0.000 1.554 60 E CA -0.820 55.651 56.400 0.118 0.000 1.716 60 E CB -1.178 28.573 29.700 0.085 0.000 1.365 60 E HN 0.427 nan 8.360 nan 0.000 0.469 61 F N 1.233 121.197 119.950 0.023 0.000 3.054 61 F HA -0.289 4.238 4.527 -0.000 0.000 0.264 61 F C -0.188 175.629 175.800 0.028 0.000 0.956 61 F CA 0.367 58.381 58.000 0.023 0.000 0.882 61 F CB -0.260 38.755 39.000 0.026 0.000 0.841 61 F HN 0.321 nan 8.300 nan 0.000 0.720 62 D N 1.512 122.050 120.400 0.230 0.000 2.551 62 D HA 0.249 4.889 4.640 -0.000 0.000 0.294 62 D C 0.905 177.266 176.300 0.101 0.000 1.201 62 D CA -0.253 53.814 54.000 0.111 0.000 0.941 62 D CB -0.173 40.670 40.800 0.071 0.000 0.995 62 D HN 0.432 nan 8.370 nan 0.000 0.502 63 I N -1.098 119.546 120.570 0.124 0.000 3.265 63 I HA 0.335 4.505 4.170 -0.000 0.000 0.282 63 I C 1.131 177.281 176.117 0.056 0.000 1.207 63 I CA -0.511 60.847 61.300 0.097 0.000 1.449 63 I CB 0.019 38.099 38.000 0.134 0.000 1.121 63 I HN -0.059 nan 8.210 nan 0.000 0.442 64 R N 2.923 123.445 120.500 0.037 0.000 2.458 64 R HA -0.064 4.276 4.340 -0.000 0.000 0.303 64 R C 1.166 177.472 176.300 0.011 0.000 1.013 64 R CA 0.369 56.477 56.100 0.014 0.000 1.026 64 R CB 0.637 30.930 30.300 -0.012 0.000 0.948 64 R HN 0.467 nan 8.270 nan 0.000 0.417 65 E N 3.237 123.443 120.200 0.009 0.000 2.004 65 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 65 E C 0.279 176.880 176.600 0.000 0.000 0.985 65 E CA 1.041 57.445 56.400 0.006 0.000 0.832 65 E CB -0.240 29.463 29.700 0.006 0.000 0.787 65 E HN 0.760 nan 8.360 nan 0.000 0.466 66 G N 1.411 110.209 108.800 -0.002 0.000 2.372 66 G HA2 0.296 4.256 3.960 -0.000 0.000 0.286 66 G HA3 0.296 4.256 3.960 -0.000 0.000 0.286 66 G C -1.258 173.638 174.900 -0.008 0.000 1.153 66 G CA 0.148 45.245 45.100 -0.005 0.000 0.985 66 G HN 0.450 nan 8.290 nan 0.000 0.429 67 D N 1.633 122.027 120.400 -0.009 0.000 2.795 67 D HA 0.240 4.880 4.640 -0.000 0.000 0.206 67 D C -3.252 173.041 176.300 -0.011 0.000 1.278 67 D CA -1.802 52.191 54.000 -0.012 0.000 0.839 67 D CB 1.111 41.903 40.800 -0.015 0.000 1.700 67 D HN 0.071 nan 8.370 nan 0.000 0.549 68 P HA 0.263 nan 4.420 nan 0.000 0.262 68 P C 0.116 177.409 177.300 -0.013 0.000 1.199 68 P CA 0.036 63.131 63.100 -0.009 0.000 0.763 68 P CB 0.444 32.140 31.700 -0.007 0.000 0.790 69 I N 2.778 123.334 120.570 -0.022 0.000 3.336 69 I HA 0.409 4.579 4.170 -0.000 0.000 0.323 69 I C 0.567 176.649 176.117 -0.060 0.000 1.520 69 I CA -0.158 61.111 61.300 -0.051 0.000 0.959 69 I CB 0.605 38.581 38.000 -0.041 0.000 1.463 69 I HN 0.537 nan 8.210 nan 0.000 0.571 70 G N 1.417 110.188 108.800 -0.048 0.000 2.351 70 G HA2 0.500 4.460 3.960 -0.000 0.000 0.353 70 G HA3 0.500 4.460 3.960 -0.000 0.000 0.353 70 G C -1.887 173.004 174.900 -0.016 0.000 1.358 70 G CA -0.109 44.955 45.100 -0.060 0.000 0.995 70 G HN 0.373 nan 8.290 nan 0.000 0.611 71 A N -0.250 122.551 122.820 -0.031 0.000 2.566 71 A HA 1.031 5.351 4.320 -0.000 0.000 0.292 71 A C -0.343 177.262 177.584 0.034 0.000 1.112 71 A CA 0.243 52.280 52.037 0.001 0.000 0.707 71 A CB 2.071 21.053 19.000 -0.029 0.000 1.302 71 A HN 1.822 nan 8.150 nan 0.000 0.409 72 K N -0.811 119.607 120.400 0.030 0.000 2.495 72 K HA 0.849 5.169 4.320 -0.000 0.000 0.268 72 K C -1.841 174.736 176.600 -0.037 0.000 1.008 72 K CA -0.822 55.482 56.287 0.029 0.000 0.882 72 K CB 2.191 34.712 32.500 0.035 0.000 1.443 72 K HN 0.616 nan 8.250 nan 0.000 0.447 73 V N 1.139 121.007 119.914 -0.077 0.000 2.610 73 V HA 0.261 4.381 4.120 -0.000 0.000 0.298 73 V C -0.924 175.085 176.094 -0.141 0.000 1.067 73 V CA -0.751 61.484 62.300 -0.109 0.000 0.894 73 V CB 1.680 33.419 31.823 -0.140 0.000 1.015 73 V HN 0.963 nan 8.190 nan 0.000 0.432 74 T N 3.722 118.211 114.554 -0.107 0.000 2.727 74 T HA 0.756 5.106 4.350 -0.000 0.000 0.298 74 T C -0.507 174.132 174.700 -0.101 0.000 0.942 74 T CA -0.397 61.640 62.100 -0.105 0.000 0.997 74 T CB 0.452 69.277 68.868 -0.070 0.000 0.917 74 T HN 0.375 nan 8.240 nan 0.000 0.487 75 L N 3.784 124.931 121.223 -0.128 0.000 2.309 75 L HA 0.638 4.978 4.340 -0.000 0.000 0.282 75 L C 0.682 177.521 176.870 -0.051 0.000 1.036 75 L CA -0.953 53.828 54.840 -0.099 0.000 0.806 75 L CB 1.422 43.391 42.059 -0.150 0.000 1.220 75 L HN 0.539 nan 8.230 nan 0.000 0.429 76 R N 2.137 122.623 120.500 -0.024 0.000 2.686 76 R HA 0.455 4.795 4.340 -0.000 0.000 0.286 76 R C -0.861 175.447 176.300 0.013 0.000 0.969 76 R CA -0.760 55.338 56.100 -0.003 0.000 0.898 76 R CB 1.999 32.298 30.300 -0.002 0.000 1.183 76 R HN 0.729 nan 8.270 nan 0.000 0.456 77 D N 0.936 121.351 120.400 0.025 0.000 3.923 77 D HA -0.242 4.398 4.640 -0.000 0.000 0.159 77 D C 0.802 177.126 176.300 0.041 0.000 1.003 77 D CA 1.530 55.550 54.000 0.032 0.000 1.071 77 D CB -0.284 40.531 40.800 0.024 0.000 0.567 77 D HN 0.715 nan 8.370 nan 0.000 0.615 78 E N 0.143 120.364 120.200 0.035 0.000 2.077 78 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 78 E C 2.176 178.805 176.600 0.048 0.000 0.989 78 E CA 1.220 57.642 56.400 0.038 0.000 0.800 78 E CB -0.143 29.574 29.700 0.028 0.000 0.746 78 E HN 0.346 nan 8.360 nan 0.000 0.452 79 M N 0.415 120.039 119.600 0.041 0.000 2.195 79 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 79 M C 2.323 178.670 176.300 0.077 0.000 1.066 79 M CA 1.306 56.634 55.300 0.047 0.000 1.089 79 M CB -0.879 31.730 32.600 0.017 0.000 1.377 79 M HN 0.149 nan 8.290 nan 0.000 0.411 80 A N -0.250 122.611 122.820 0.069 0.000 1.935 80 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 80 A C 2.069 179.752 177.584 0.166 0.000 1.178 80 A CA 0.931 53.028 52.037 0.100 0.000 0.640 80 A CB -0.320 18.716 19.000 0.061 0.000 0.825 80 A HN 0.516 nan 8.150 nan 0.000 0.447 81 E N 0.193 120.459 120.200 0.111 0.000 2.006 81 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 81 E C 1.781 178.422 176.600 0.068 0.000 0.993 81 E CA 1.169 57.617 56.400 0.079 0.000 0.808 81 E CB -0.316 29.405 29.700 0.036 0.000 0.764 81 E HN 0.646 nan 8.360 nan 0.000 0.449 82 E N -0.009 120.228 120.200 0.061 0.000 2.339 82 E HA -0.226 4.124 4.350 -0.000 0.000 0.201 82 E C 1.688 178.335 176.600 0.079 0.000 1.015 82 E CA 0.885 57.312 56.400 0.046 0.000 0.841 82 E CB -0.161 29.570 29.700 0.051 0.000 0.754 82 E HN 0.221 nan 8.360 nan 0.000 0.508 83 F N 0.391 120.343 119.950 0.004 0.000 2.220 83 F HA 0.060 4.587 4.527 -0.000 0.000 0.290 83 F C 1.836 177.659 175.800 0.038 0.000 1.080 83 F CA 0.554 58.564 58.000 0.017 0.000 1.318 83 F CB 0.015 39.025 39.000 0.015 0.000 1.063 83 F HN -0.146 nan 8.300 nan 0.000 0.498 84 L N 0.393 121.696 121.223 0.134 0.000 2.362 84 L HA -0.154 4.186 4.340 -0.000 0.000 0.219 84 L C 1.697 178.527 176.870 -0.066 0.000 1.134 84 L CA 0.857 55.738 54.840 0.067 0.000 0.807 84 L CB -0.631 41.540 42.059 0.186 0.000 0.927 84 L HN 0.253 nan 8.230 nan 0.000 0.447 85 Q N -0.574 119.166 119.800 -0.100 0.000 2.452 85 Q HA -0.069 4.271 4.340 -0.000 0.000 0.214 85 Q C 1.179 177.098 176.000 -0.135 0.000 0.966 85 Q CA 1.220 56.939 55.803 -0.141 0.000 0.964 85 Q CB 0.018 28.669 28.738 -0.146 0.000 0.992 85 Q HN 0.634 nan 8.270 nan 0.000 0.517 86 T N -6.448 107.998 114.554 -0.181 0.000 3.265 86 T HA 0.245 4.595 4.350 -0.000 0.000 0.263 86 T C 1.665 176.247 174.700 -0.197 0.000 0.862 86 T CA 0.253 62.245 62.100 -0.180 0.000 0.900 86 T CB -0.286 68.457 68.868 -0.208 0.000 1.260 86 T HN 0.114 nan 8.240 nan 0.000 0.547 87 A N 2.605 125.247 122.820 -0.298 0.000 1.828 87 A HA 0.226 4.546 4.320 -0.000 0.000 0.215 87 A C 2.206 179.814 177.584 0.040 0.000 1.203 87 A CA 1.610 53.581 52.037 -0.109 0.000 0.614 87 A CB -1.221 17.751 19.000 -0.046 0.000 0.844 87 A HN 0.435 nan 8.150 nan 0.000 0.445 88 L N -0.306 120.900 121.223 -0.028 0.000 1.991 88 L HA -0.232 4.108 4.340 -0.000 0.000 0.221 88 L C -0.284 176.488 176.870 -0.164 0.000 1.079 88 L CA 2.263 56.978 54.840 -0.207 0.000 0.778 88 L CB -1.983 40.021 42.059 -0.093 0.000 0.893 88 L HN 0.243 nan 8.230 nan 0.000 0.437 89 P HA -0.196 nan 4.420 nan 0.000 0.217 89 P C 1.558 178.830 177.300 -0.046 0.000 1.148 89 P CA 1.431 64.498 63.100 -0.055 0.000 0.834 89 P CB -0.029 31.647 31.700 -0.040 0.000 0.783 90 L N -2.812 118.392 121.223 -0.031 0.000 2.627 90 L HA 0.217 4.557 4.340 -0.000 0.000 0.233 90 L C 0.956 177.844 176.870 0.031 0.000 1.144 90 L CA -0.372 54.476 54.840 0.014 0.000 0.892 90 L CB -0.489 41.599 42.059 0.049 0.000 1.039 90 L HN -0.071 nan 8.230 nan 0.000 0.442 91 A N -0.243 122.539 122.820 -0.064 0.000 2.413 91 A HA 0.597 4.917 4.320 -0.000 0.000 0.307 91 A C 0.159 177.683 177.584 -0.101 0.000 1.087 91 A CA -0.521 51.458 52.037 -0.096 0.000 0.750 91 A CB 1.511 20.255 19.000 -0.428 0.000 1.296 91 A HN 0.208 nan 8.150 nan 0.000 0.423 92 E N 0.955 121.127 120.200 -0.046 0.000 2.290 92 E HA 0.244 4.594 4.350 -0.000 0.000 0.195 92 E C 0.029 176.616 176.600 -0.021 0.000 0.938 92 E CA -0.470 55.911 56.400 -0.031 0.000 1.018 92 E CB -0.372 29.327 29.700 -0.002 0.000 1.042 92 E HN 0.597 nan 8.360 nan 0.000 0.483 93 L N 1.331 122.564 121.223 0.017 0.000 2.550 93 L HA -0.112 4.228 4.340 -0.000 0.000 0.322 93 L C 0.194 177.107 176.870 0.072 0.000 1.324 93 L CA 0.700 55.572 54.840 0.054 0.000 0.835 93 L CB -0.188 41.927 42.059 0.094 0.000 1.040 93 L HN 0.411 nan 8.230 nan 0.000 0.585 94 A N -0.184 122.719 122.820 0.138 0.000 2.452 94 A HA 0.558 4.878 4.320 -0.000 0.000 0.294 94 A C -0.331 177.399 177.584 0.245 0.000 1.010 94 A CA -0.234 51.961 52.037 0.264 0.000 0.613 94 A CB 0.238 19.295 19.000 0.096 0.000 1.363 94 A HN 1.154 nan 8.150 nan 0.000 0.463 95 T N -1.682 113.022 114.554 0.250 0.000 0.541 95 T HA 0.238 4.588 4.350 -0.000 0.000 0.774 95 T C 1.412 176.246 174.700 0.224 0.000 0.992 95 T CA 1.839 64.022 62.100 0.138 0.000 4.077 95 T CB -1.919 66.960 68.868 0.018 0.000 2.303 95 T HN 3.059 nan 8.240 nan 0.000 0.398 96 S N -0.065 115.737 115.700 0.171 0.000 2.062 96 S HA -0.507 3.963 4.470 -0.000 0.000 0.214 96 S C 1.270 175.980 174.600 0.183 0.000 1.117 96 S CA 2.413 60.700 58.200 0.145 0.000 1.732 96 S CB -1.839 61.420 63.200 0.098 0.000 2.356 96 S HN 1.740 nan 8.310 nan 0.000 0.584 97 Q N 0.534 120.468 119.800 0.223 0.000 2.387 97 Q HA 0.386 4.726 4.340 -0.000 0.000 0.211 97 Q C -0.643 175.429 176.000 0.120 0.000 0.952 97 Q CA -0.123 55.778 55.803 0.162 0.000 0.957 97 Q CB -0.119 28.704 28.738 0.143 0.000 1.002 97 Q HN 0.674 nan 8.270 nan 0.000 0.502 98 F N -0.234 119.784 119.950 0.114 0.000 2.492 98 F HA 0.282 4.809 4.527 -0.000 0.000 0.327 98 F C 0.486 176.353 175.800 0.112 0.000 1.079 98 F CA -1.071 57.013 58.000 0.139 0.000 0.967 98 F CB 1.423 40.470 39.000 0.077 0.000 1.169 98 F HN -0.030 nan 8.300 nan 0.000 0.472 99 D N 0.552 121.105 120.400 0.255 0.000 2.369 99 D HA 0.073 4.713 4.640 -0.000 0.000 0.241 99 D C 0.199 176.602 176.300 0.171 0.000 1.271 99 D CA 0.389 54.489 54.000 0.167 0.000 0.942 99 D CB 0.698 41.575 40.800 0.128 0.000 1.129 99 D HN 0.491 nan 8.370 nan 0.000 0.476 100 D N -1.261 119.206 120.400 0.112 0.000 2.350 100 D HA 0.042 4.682 4.640 -0.000 0.000 0.213 100 D C 0.600 176.950 176.300 0.084 0.000 1.031 100 D CA 0.560 54.615 54.000 0.091 0.000 0.861 100 D CB 0.346 41.186 40.800 0.067 0.000 0.926 100 D HN 0.192 nan 8.370 nan 0.000 0.520 101 T N -0.933 113.676 114.554 0.090 0.000 3.092 101 T HA 0.384 4.734 4.350 -0.000 0.000 0.258 101 T C 1.327 176.080 174.700 0.089 0.000 1.031 101 T CA 0.172 62.315 62.100 0.072 0.000 0.925 101 T CB 0.744 69.645 68.868 0.056 0.000 1.036 101 T HN 0.225 nan 8.240 nan 0.000 0.544 102 G N 2.103 110.995 108.800 0.154 0.000 2.165 102 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.226 102 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.226 102 G C -0.254 174.836 174.900 0.316 0.000 1.035 102 G CA -0.427 44.810 45.100 0.229 0.000 0.744 102 G HN 0.569 nan 8.290 nan 0.000 0.501 103 N N -0.955 117.913 118.700 0.280 0.000 2.592 103 N HA 0.907 5.647 4.740 -0.000 0.000 0.292 103 N C -0.524 175.110 175.510 0.207 0.000 1.260 103 N CA -0.540 52.647 53.050 0.228 0.000 0.910 103 N CB 1.364 39.888 38.487 0.062 0.000 1.257 103 N HN 0.678 nan 8.380 nan 0.000 0.569 104 F N -2.329 117.492 119.950 -0.214 0.000 2.704 104 F HA 0.496 5.023 4.527 -0.000 0.000 0.312 104 F C -1.421 174.288 175.800 -0.152 0.000 1.108 104 F CA -0.954 56.800 58.000 -0.409 0.000 1.005 104 F CB 1.120 39.398 39.000 -1.203 0.000 1.277 104 F HN 0.296 nan 8.300 nan 0.000 0.445 105 S N 3.135 118.747 115.700 -0.148 0.000 2.521 105 S HA 0.892 5.362 4.470 -0.000 0.000 0.295 105 S C -1.249 173.387 174.600 0.061 0.000 1.098 105 S CA -0.525 57.574 58.200 -0.170 0.000 0.999 105 S CB 1.027 64.136 63.200 -0.152 0.000 1.034 105 S HN 1.022 nan 8.310 nan 0.000 0.483 106 F N 1.542 121.456 119.950 -0.060 0.000 2.629 106 F HA 0.982 5.509 4.527 -0.000 0.000 0.316 106 F C 0.182 175.996 175.800 0.024 0.000 1.081 106 F CA -0.185 57.829 58.000 0.023 0.000 0.954 106 F CB 0.960 40.016 39.000 0.094 0.000 1.337 106 F HN 1.033 nan 8.300 nan 0.000 0.474 129 D N 4.073 124.423 120.400 -0.084 0.000 2.181 129 D HA 0.658 5.298 4.640 -0.000 0.000 0.248 129 D C -0.877 175.302 176.300 -0.202 0.000 1.020 129 D CA -0.245 53.687 54.000 -0.114 0.000 0.891 129 D CB 3.076 43.877 40.800 0.002 0.000 1.187 129 D HN 0.241 nan 8.370 nan 0.000 0.443 130 V N 1.684 121.349 119.914 -0.414 0.000 2.532 130 V HA 0.244 4.364 4.120 -0.000 0.000 0.294 130 V C -0.349 175.382 176.094 -0.606 0.000 1.036 130 V CA -0.592 61.402 62.300 -0.511 0.000 0.876 130 V CB 1.854 33.284 31.823 -0.655 0.000 1.012 130 V HN 0.582 nan 8.190 nan 0.000 0.432 131 T N 3.218 117.540 114.554 -0.386 0.000 2.895 131 T HA 0.763 5.113 4.350 -0.000 0.000 0.283 131 T C -0.446 174.045 174.700 -0.348 0.000 1.014 131 T CA -0.747 61.125 62.100 -0.379 0.000 1.037 131 T CB 2.270 70.981 68.868 -0.261 0.000 1.006 131 T HN 0.283 nan 8.240 nan 0.000 0.468 132 V N 2.650 122.278 119.914 -0.476 0.000 2.443 132 V HA 0.406 4.526 4.120 -0.000 0.000 0.293 132 V C -0.098 175.888 176.094 -0.180 0.000 1.021 132 V CA -0.960 61.150 62.300 -0.318 0.000 0.848 132 V CB 1.378 32.946 31.823 -0.424 0.000 0.998 132 V HN 0.937 nan 8.190 nan 0.000 0.424 133 N N 4.708 123.353 118.700 -0.091 0.000 2.426 133 N HA 0.664 5.404 4.740 -0.000 0.000 0.275 133 N C -1.280 174.205 175.510 -0.041 0.000 1.019 133 N CA -0.552 52.457 53.050 -0.067 0.000 0.941 133 N CB 0.973 39.406 38.487 -0.090 0.000 1.123 133 N HN 0.575 nan 8.380 nan 0.000 0.486 134 L N 3.334 124.545 121.223 -0.019 0.000 2.362 134 L HA 0.747 5.087 4.340 -0.000 0.000 0.271 134 L C -0.494 176.280 176.870 -0.159 0.000 1.002 134 L CA -0.804 54.013 54.840 -0.039 0.000 0.818 134 L CB 1.877 43.997 42.059 0.102 0.000 1.298 134 L HN 0.285 nan 8.230 nan 0.000 0.420 135 V N 2.246 122.017 119.914 -0.237 0.000 3.279 135 V HA 0.522 4.642 4.120 -0.000 0.000 0.296 135 V C -1.467 174.482 176.094 -0.241 0.000 1.470 135 V CA -0.758 61.372 62.300 -0.284 0.000 1.065 135 V CB 2.960 34.458 31.823 -0.543 0.000 1.124 135 V HN 0.864 nan 8.190 nan 0.000 0.461 136 R N 2.434 122.817 120.500 -0.194 0.000 2.540 136 R HA 0.551 4.891 4.340 -0.000 0.000 0.287 136 R C -2.134 174.166 176.300 0.001 0.000 0.980 136 R CA -1.475 54.532 56.100 -0.155 0.000 0.966 136 R CB 0.440 30.571 30.300 -0.281 0.000 1.106 136 R HN 0.438 nan 8.270 nan 0.000 0.480 137 P HA -0.293 nan 4.420 nan 0.000 0.236 137 P C 0.829 178.204 177.300 0.125 0.000 1.136 137 P CA 2.331 65.469 63.100 0.063 0.000 0.948 137 P CB -0.076 31.648 31.700 0.041 0.000 0.766 138 G N -3.179 105.749 108.800 0.214 0.000 3.562 138 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.279 138 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.279 138 G C 0.667 175.685 174.900 0.195 0.000 1.314 138 G CA -0.273 44.921 45.100 0.158 0.000 1.189 138 G HN 0.189 nan 8.290 nan 0.000 0.562 139 Y N 1.044 121.380 120.300 0.060 0.000 2.373 139 Y HA -0.064 4.486 4.550 -0.000 0.000 0.293 139 Y C 2.642 178.555 175.900 0.022 0.000 1.129 139 Y CA 1.064 59.190 58.100 0.043 0.000 1.226 139 Y CB 0.024 38.498 38.460 0.023 0.000 1.000 139 Y HN 0.342 nan 8.280 nan 0.000 0.549 140 R N -0.371 120.159 120.500 0.050 0.000 2.170 140 R HA -0.153 4.187 4.340 -0.000 0.000 0.242 140 R C 1.756 177.997 176.300 -0.098 0.000 1.145 140 R CA 1.624 57.702 56.100 -0.038 0.000 0.984 140 R CB -0.526 29.778 30.300 0.007 0.000 0.869 140 R HN 0.283 nan 8.270 nan 0.000 0.455 141 V N 0.757 120.624 119.914 -0.079 0.000 2.568 141 V HA -0.224 3.896 4.120 -0.000 0.000 0.253 141 V C 2.177 178.195 176.094 -0.128 0.000 1.072 141 V CA 1.962 64.213 62.300 -0.082 0.000 1.084 141 V CB -0.431 31.358 31.823 -0.056 0.000 0.676 141 V HN 0.580 nan 8.190 nan 0.000 0.469 142 A N -1.758 120.924 122.820 -0.232 0.000 2.303 142 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 142 A C 1.973 179.386 177.584 -0.285 0.000 1.205 142 A CA 0.197 52.071 52.037 -0.271 0.000 0.875 142 A CB 0.063 18.841 19.000 -0.370 0.000 0.910 142 A HN 0.323 nan 8.150 nan 0.000 0.501 143 K N 0.398 120.630 120.400 -0.280 0.000 2.360 143 K HA 0.107 4.427 4.320 -0.000 0.000 0.196 143 K C 0.835 177.374 176.600 -0.101 0.000 1.049 143 K CA 0.094 56.268 56.287 -0.189 0.000 1.049 143 K CB 0.268 32.661 32.500 -0.179 0.000 0.881 143 K HN 0.754 nan 8.250 nan 0.000 0.542 144 R N 0.575 121.021 120.500 -0.090 0.000 2.656 144 R HA 0.179 4.519 4.340 -0.000 0.000 0.272 144 R C 0.176 176.446 176.300 -0.049 0.000 1.198 144 R CA -0.285 55.781 56.100 -0.056 0.000 1.187 144 R CB 0.305 30.576 30.300 -0.047 0.000 1.178 144 R HN -0.289 nan 8.270 nan 0.000 0.606 145 D N -0.063 120.315 120.400 -0.036 0.000 2.355 145 D HA 0.014 4.654 4.640 -0.000 0.000 0.233 145 D C -0.179 176.103 176.300 -0.030 0.000 0.997 145 D CA 1.057 55.038 54.000 -0.031 0.000 0.920 145 D CB 0.037 40.823 40.800 -0.024 0.000 1.063 145 D HN 0.359 nan 8.370 nan 0.000 0.465 146 K N 0.811 121.195 120.400 -0.026 0.000 2.350 146 K HA 0.432 4.752 4.320 -0.000 0.000 0.279 146 K C 0.553 177.137 176.600 -0.027 0.000 1.027 146 K CA 0.332 56.605 56.287 -0.024 0.000 0.969 146 K CB 0.917 33.405 32.500 -0.020 0.000 0.954 146 K HN 0.099 nan 8.250 nan 0.000 0.474 147 A N 1.511 124.316 122.820 -0.025 0.000 2.774 147 A HA -0.239 4.081 4.320 -0.000 0.000 0.290 147 A C 0.636 178.200 177.584 -0.033 0.000 1.484 147 A CA 1.088 53.109 52.037 -0.026 0.000 0.863 147 A CB -2.532 16.454 19.000 -0.023 0.000 0.989 147 A HN 0.889 nan 8.150 nan 0.000 0.554 148 S N -1.470 114.206 115.700 -0.039 0.000 2.560 148 S HA 0.466 4.936 4.470 -0.000 0.000 0.276 148 S C 0.126 174.697 174.600 -0.048 0.000 1.350 148 S CA 0.779 58.947 58.200 -0.052 0.000 1.024 148 S CB 0.913 64.076 63.200 -0.060 0.000 0.864 148 S HN 1.122 nan 8.310 nan 0.000 0.536 149 R N 0.017 120.482 120.500 -0.059 0.000 2.604 149 R HA 0.443 4.783 4.340 -0.000 0.000 0.270 149 R C -0.935 175.335 176.300 -0.050 0.000 1.052 149 R CA -0.190 55.883 56.100 -0.046 0.000 0.902 149 R CB 2.083 32.361 30.300 -0.036 0.000 1.233 149 R HN 0.799 nan 8.270 nan 0.000 0.455 150 S N 3.492 119.174 115.700 -0.030 0.000 2.549 150 S HA 0.269 4.739 4.470 -0.000 0.000 0.283 150 S C 0.344 174.949 174.600 0.009 0.000 1.320 150 S CA -0.523 57.668 58.200 -0.016 0.000 1.058 150 S CB 0.255 63.455 63.200 0.000 0.000 0.882 150 S HN 0.356 nan 8.310 nan 0.000 0.498 151 I N 6.090 126.685 120.570 0.041 0.000 2.556 151 I HA 0.225 4.395 4.170 -0.000 0.000 0.284 151 I C -1.915 174.261 176.117 0.098 0.000 1.114 151 I CA -2.455 58.904 61.300 0.098 0.000 1.418 151 I CB -0.082 38.037 38.000 0.198 0.000 1.394 151 I HN 0.448 nan 8.210 nan 0.000 0.552 152 P HA 0.058 nan 4.420 nan 0.000 0.267 152 P C 1.150 178.514 177.300 0.107 0.000 1.205 152 P CA 0.012 63.163 63.100 0.085 0.000 0.765 152 P CB 0.418 32.162 31.700 0.074 0.000 0.828 153 T N 1.250 115.850 114.554 0.076 0.000 2.714 153 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 153 T C 1.314 176.059 174.700 0.074 0.000 1.036 153 T CA 1.574 63.715 62.100 0.068 0.000 1.148 153 T CB -0.574 68.324 68.868 0.050 0.000 0.856 153 T HN 0.240 nan 8.240 nan 0.000 0.462 154 K N 0.488 120.939 120.400 0.085 0.000 2.097 154 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 154 K C 2.185 178.857 176.600 0.119 0.000 1.049 154 K CA 1.441 57.782 56.287 0.089 0.000 0.933 154 K CB -0.654 31.899 32.500 0.089 0.000 0.717 154 K HN 0.573 nan 8.250 nan 0.000 0.442 155 H N 0.540 119.635 119.070 0.042 0.000 2.547 155 H HA 0.177 4.733 4.556 -0.000 0.000 0.266 155 H C 0.006 175.363 175.328 0.049 0.000 0.988 155 H CA -0.030 56.046 56.048 0.046 0.000 1.147 155 H CB 0.272 30.064 29.762 0.049 0.000 1.365 155 H HN -0.090 nan 8.280 nan 0.000 0.589 156 R N 0.171 120.694 120.500 0.039 0.000 2.738 156 R HA 0.146 4.486 4.340 -0.000 0.000 0.275 156 R C -0.597 175.675 176.300 -0.046 0.000 1.121 156 R CA -0.777 55.329 56.100 0.010 0.000 1.207 156 R CB 0.416 30.745 30.300 0.049 0.000 1.141 156 R HN 0.148 nan 8.270 nan 0.000 0.571 157 L N 1.926 123.127 121.223 -0.036 0.000 2.282 157 L HA 0.301 4.641 4.340 -0.000 0.000 0.288 157 L C -0.680 176.197 176.870 0.011 0.000 1.033 157 L CA -0.290 54.529 54.840 -0.035 0.000 0.807 157 L CB 0.970 42.998 42.059 -0.051 0.000 1.209 157 L HN 0.432 nan 8.230 nan 0.000 0.423 158 N N 5.492 124.200 118.700 0.013 0.000 2.463 158 N HA 0.410 5.150 4.740 -0.000 0.000 0.270 158 N C -1.969 173.564 175.510 0.038 0.000 1.205 158 N CA -1.232 51.834 53.050 0.027 0.000 0.974 158 N CB 0.418 38.913 38.487 0.014 0.000 1.197 158 N HN 0.376 nan 8.380 nan 0.000 0.504 159 P HA -0.174 nan 4.420 nan 0.000 0.215 159 P C 0.560 177.809 177.300 -0.084 0.000 1.153 159 P CA 1.545 64.670 63.100 0.041 0.000 0.853 159 P CB 0.144 31.875 31.700 0.051 0.000 0.788 160 A N 0.158 122.936 122.820 -0.070 0.000 1.858 160 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 160 A C 1.976 179.517 177.584 -0.071 0.000 1.190 160 A CA 1.947 53.926 52.037 -0.097 0.000 0.617 160 A CB -1.528 17.438 19.000 -0.057 0.000 0.827 160 A HN 0.113 nan 8.150 nan 0.000 0.443 161 D N 0.152 120.538 120.400 -0.023 0.000 2.311 161 D HA -0.054 4.586 4.640 -0.000 0.000 0.212 161 D C 1.932 178.255 176.300 0.038 0.000 0.972 161 D CA 1.221 55.225 54.000 0.007 0.000 0.887 161 D CB -0.120 40.684 40.800 0.006 0.000 0.915 161 D HN 0.492 nan 8.370 nan 0.000 0.497 162 A N 0.570 123.406 122.820 0.026 0.000 1.861 162 A HA -0.030 4.290 4.320 -0.000 0.000 0.212 162 A C 2.522 180.126 177.584 0.035 0.000 1.199 162 A CA 0.436 52.536 52.037 0.106 0.000 0.613 162 A CB -0.649 18.459 19.000 0.180 0.000 0.846 162 A HN 0.090 nan 8.150 nan 0.000 0.446 163 V N 0.635 120.415 119.914 -0.223 0.000 2.317 163 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 163 V C 3.020 179.025 176.094 -0.150 0.000 1.065 163 V CA 2.239 64.324 62.300 -0.358 0.000 1.049 163 V CB -1.537 30.010 31.823 -0.460 0.000 0.651 163 V HN 0.621 nan 8.190 nan 0.000 0.450 164 A N -0.008 122.770 122.820 -0.070 0.000 1.834 164 A HA -0.280 4.040 4.320 -0.000 0.000 0.216 164 A C 2.101 179.706 177.584 0.034 0.000 1.203 164 A CA 2.264 54.293 52.037 -0.015 0.000 0.621 164 A CB -0.937 18.076 19.000 0.021 0.000 0.841 164 A HN 0.516 nan 8.150 nan 0.000 0.446 165 F N 0.898 120.834 119.950 -0.024 0.000 2.045 165 F HA -0.278 4.249 4.527 -0.000 0.000 0.297 165 F C 2.036 177.849 175.800 0.022 0.000 1.114 165 F CA 2.180 60.185 58.000 0.009 0.000 1.207 165 F CB -0.479 38.536 39.000 0.026 0.000 0.964 165 F HN 0.237 nan 8.300 nan 0.000 0.486 166 I N 0.023 120.472 120.570 -0.201 0.000 2.163 166 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 166 I C 2.487 178.482 176.117 -0.203 0.000 1.081 166 I CA 1.769 62.905 61.300 -0.273 0.000 1.353 166 I CB -0.908 37.066 38.000 -0.043 0.000 1.054 166 I HN 0.248 nan 8.210 nan 0.000 0.407 167 E N 0.820 120.933 120.200 -0.145 0.000 2.187 167 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 167 E C 1.751 178.287 176.600 -0.108 0.000 1.004 167 E CA 1.452 57.781 56.400 -0.119 0.000 0.813 167 E CB -0.037 29.593 29.700 -0.117 0.000 0.736 167 E HN 0.293 nan 8.360 nan 0.000 0.468 168 S N -0.292 115.329 115.700 -0.131 0.000 2.859 168 S HA 0.031 4.501 4.470 -0.000 0.000 0.245 168 S C -0.511 174.019 174.600 -0.117 0.000 1.008 168 S CA 0.247 58.380 58.200 -0.111 0.000 1.089 168 S CB -0.104 63.045 63.200 -0.086 0.000 0.798 168 S HN 0.163 nan 8.310 nan 0.000 0.477 169 T N 2.062 116.571 114.554 -0.075 0.000 3.686 169 T HA 0.254 4.604 4.350 -0.000 0.000 0.248 169 T C -1.471 173.441 174.700 0.353 0.000 1.090 169 T CA -0.441 61.720 62.100 0.102 0.000 1.659 169 T CB -0.220 68.566 68.868 -0.138 0.000 0.780 169 T HN 0.301 nan 8.240 nan 0.000 0.632 170 Y N 0.816 121.056 120.300 -0.100 0.000 3.535 170 Y HA -0.138 4.412 4.550 -0.000 0.000 0.220 170 Y C 0.358 176.210 175.900 -0.079 0.000 1.477 170 Y CA 0.481 58.535 58.100 -0.077 0.000 1.658 170 Y CB -2.232 36.188 38.460 -0.065 0.000 1.552 170 Y HN 0.898 nan 8.280 nan 0.000 0.596 171 D N -3.426 116.977 120.400 0.006 0.000 3.242 171 D HA 0.627 5.267 4.640 -0.000 0.000 0.357 171 D C -1.525 174.743 176.300 -0.054 0.000 1.486 171 D CA -0.507 53.478 54.000 -0.025 0.000 0.817 171 D CB 0.785 41.568 40.800 -0.028 0.000 1.424 171 D HN 0.013 nan 8.370 nan 0.000 0.502 172 V N 0.375 120.253 119.914 -0.060 0.000 3.007 172 V HA 0.456 4.576 4.120 -0.000 0.000 0.311 172 V C 0.730 176.779 176.094 -0.076 0.000 1.120 172 V CA -0.421 61.839 62.300 -0.067 0.000 0.980 172 V CB 1.441 33.231 31.823 -0.055 0.000 1.033 172 V HN 0.846 nan 8.190 nan 0.000 0.429 173 E N 2.500 122.646 120.200 -0.089 0.000 4.456 173 E HA 0.045 4.395 4.350 -0.000 0.000 0.581 173 E C 0.484 177.046 176.600 -0.065 0.000 0.549 173 E CA -0.246 56.090 56.400 -0.107 0.000 3.939 173 E CB -0.306 29.313 29.700 -0.135 0.000 2.250 173 E HN 0.266 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.877 119.914 -0.061 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 174 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556