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 3cce_1_D DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.861 175.800 0.102 0.000 0.967 10 F CA 0.000 58.064 58.000 0.107 0.000 1.383 10 F CB 0.000 39.061 39.000 0.102 0.000 1.145 11 H N 1.975 120.486 119.070 -0.932 0.000 2.491 11 H HA 0.027 4.583 4.556 -0.000 0.000 0.290 11 H C 1.540 176.693 175.328 -0.291 0.000 1.050 11 H CA 1.770 57.446 56.048 -0.620 0.000 1.309 11 H CB -0.512 28.770 29.762 -0.801 0.000 1.392 11 H HN 0.750 nan 8.280 nan 0.000 0.554 12 E N 0.568 120.284 120.200 -0.807 0.000 2.015 12 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 12 E C 1.117 177.578 176.600 -0.232 0.000 0.991 12 E CA 0.634 56.709 56.400 -0.543 0.000 0.802 12 E CB 0.167 29.612 29.700 -0.425 0.000 0.759 12 E HN 0.229 nan 8.360 nan 0.000 0.447 13 M N 0.839 120.364 119.600 -0.124 0.000 2.752 13 M HA 0.098 4.578 4.480 -0.000 0.000 0.216 13 M C 0.688 176.986 176.300 -0.003 0.000 1.261 13 M CA 0.673 55.959 55.300 -0.024 0.000 1.020 13 M CB -0.042 32.581 32.600 0.038 0.000 1.686 13 M HN 0.096 nan 8.290 nan 0.000 0.447 14 R N 0.107 120.553 120.500 -0.090 0.000 2.591 14 R HA 0.118 4.458 4.340 -0.000 0.000 0.288 14 R C -0.061 176.141 176.300 -0.163 0.000 0.947 14 R CA 0.116 56.136 56.100 -0.133 0.000 1.085 14 R CB 0.926 31.170 30.300 -0.093 0.000 1.618 14 R HN 0.535 nan 8.270 nan 0.000 0.524 15 E N 3.217 123.322 120.200 -0.158 0.000 2.257 15 E HA 0.273 4.623 4.350 -0.000 0.000 0.278 15 E C -2.428 174.016 176.600 -0.260 0.000 1.049 15 E CA -2.067 54.237 56.400 -0.160 0.000 0.876 15 E CB 0.517 30.162 29.700 -0.091 0.000 1.035 15 E HN -0.175 nan 8.360 nan 0.000 0.419 16 P HA -0.109 nan 4.420 nan 0.000 0.270 16 P C -0.633 176.166 177.300 -0.834 0.000 1.216 16 P CA 0.335 63.012 63.100 -0.706 0.000 0.788 16 P CB 0.393 31.496 31.700 -0.995 0.000 0.883 17 R N 0.217 120.392 120.500 -0.542 0.000 2.692 17 R HA 0.522 4.862 4.340 -0.000 0.000 0.269 17 R C -1.365 174.885 176.300 -0.084 0.000 1.030 17 R CA -0.913 55.053 56.100 -0.223 0.000 0.882 17 R CB 0.701 30.950 30.300 -0.085 0.000 1.250 17 R HN 0.194 nan 8.270 nan 0.000 0.465 18 I N 2.425 123.040 120.570 0.076 0.000 2.363 18 I HA 0.056 4.226 4.170 -0.000 0.000 0.292 18 I C 1.289 177.429 176.117 0.038 0.000 1.075 18 I CA 0.057 61.414 61.300 0.094 0.000 1.333 18 I CB 1.395 39.497 38.000 0.171 0.000 1.415 18 I HN 0.859 nan 8.210 nan 0.000 0.502 19 E N 7.084 127.280 120.200 -0.007 0.000 2.060 19 E HA -0.017 4.333 4.350 -0.000 0.000 0.189 19 E C 0.089 176.691 176.600 0.002 0.000 0.974 19 E CA 0.756 57.149 56.400 -0.012 0.000 0.808 19 E CB 0.516 30.181 29.700 -0.058 0.000 0.768 19 E HN 0.669 nan 8.360 nan 0.000 0.453 20 K N -0.937 119.456 120.400 -0.012 0.000 2.546 20 K HA 0.460 4.780 4.320 -0.000 0.000 0.264 20 K C -1.482 175.090 176.600 -0.046 0.000 0.937 20 K CA -0.864 55.409 56.287 -0.023 0.000 0.833 20 K CB 2.342 34.825 32.500 -0.028 0.000 1.378 20 K HN -0.142 nan 8.250 nan 0.000 0.432 21 V N 2.148 122.022 119.914 -0.066 0.000 2.376 21 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 21 V C -0.787 175.206 176.094 -0.168 0.000 1.015 21 V CA -0.832 61.404 62.300 -0.106 0.000 0.834 21 V CB 1.592 33.378 31.823 -0.061 0.000 1.001 21 V HN 0.608 nan 8.190 nan 0.000 0.428 22 V N 5.951 125.762 119.914 -0.170 0.000 2.350 22 V HA 0.347 4.467 4.120 -0.000 0.000 0.276 22 V C 0.121 176.109 176.094 -0.177 0.000 1.028 22 V CA -0.629 61.574 62.300 -0.162 0.000 0.860 22 V CB 1.661 33.408 31.823 -0.126 0.000 0.990 22 V HN 0.712 nan 8.190 nan 0.000 0.453 23 V N 3.200 122.992 119.914 -0.203 0.000 2.288 23 V HA 0.554 4.674 4.120 -0.000 0.000 0.266 23 V C -0.066 175.985 176.094 -0.072 0.000 1.048 23 V CA -0.308 61.881 62.300 -0.185 0.000 0.842 23 V CB 0.478 32.112 31.823 -0.315 0.000 1.064 23 V HN 0.983 nan 8.190 nan 0.000 0.472 24 H N 5.751 124.735 119.070 -0.143 0.000 2.622 24 H HA 0.717 5.273 4.556 -0.000 0.000 0.363 24 H C -1.583 173.692 175.328 -0.087 0.000 1.151 24 H CA -1.679 54.305 56.048 -0.106 0.000 1.184 24 H CB 2.340 32.042 29.762 -0.100 0.000 1.643 24 H HN 0.645 nan 8.280 nan 0.000 0.531 25 M N 3.338 122.537 119.600 -0.668 0.000 1.999 25 M HA 0.246 4.726 4.480 -0.000 0.000 0.299 25 M C 0.323 176.301 176.300 -0.537 0.000 0.900 25 M CA -0.697 54.250 55.300 -0.588 0.000 0.904 25 M CB 1.854 34.306 32.600 -0.248 0.000 1.477 25 M HN 0.833 nan 8.290 nan 0.000 0.403 26 G N 3.459 111.874 108.800 -0.642 0.000 2.690 26 G HA2 0.303 4.263 3.960 -0.000 0.000 0.294 26 G HA3 0.303 4.263 3.960 -0.000 0.000 0.294 26 G C 0.661 175.478 174.900 -0.139 0.000 0.793 26 G CA -0.189 44.821 45.100 -0.151 0.000 1.818 26 G HN 0.802 nan 8.290 nan 0.000 0.515 27 I N 1.484 121.972 120.570 -0.138 0.000 2.188 27 I HA 0.131 4.301 4.170 -0.000 0.000 0.237 27 I C 2.225 178.149 176.117 -0.321 0.000 1.073 27 I CA 1.267 62.462 61.300 -0.174 0.000 1.359 27 I CB -0.024 37.915 38.000 -0.103 0.000 1.083 27 I HN 0.568 nan 8.210 nan 0.000 0.412 28 G N 0.219 108.837 108.800 -0.305 0.000 2.205 28 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.180 28 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.180 28 G C 0.084 174.774 174.900 -0.349 0.000 1.004 28 G CA 0.038 44.923 45.100 -0.357 0.000 0.670 28 G HN 0.722 nan 8.290 nan 0.000 0.496 36 N N 1.774 120.488 118.700 0.024 0.000 2.512 36 N HA 0.074 4.814 4.740 -0.000 0.000 0.183 36 N C 1.089 176.604 175.510 0.009 0.000 1.073 36 N CA 1.314 54.372 53.050 0.014 0.000 0.911 36 N CB -0.003 38.492 38.487 0.014 0.000 0.964 36 N HN 0.736 nan 8.380 nan 0.000 0.447 37 A N 0.562 123.386 122.820 0.007 0.000 2.337 37 A HA 0.111 4.431 4.320 -0.000 0.000 0.227 37 A C 1.745 179.324 177.584 -0.009 0.000 1.259 37 A CA -0.307 51.729 52.037 -0.002 0.000 0.870 37 A CB -0.219 18.776 19.000 -0.009 0.000 0.927 37 A HN 0.257 nan 8.150 nan 0.000 0.497 38 E N 0.595 120.792 120.200 -0.006 0.000 2.077 38 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 38 E C 0.835 177.431 176.600 -0.008 0.000 0.989 38 E CA 1.345 57.739 56.400 -0.010 0.000 0.800 38 E CB -0.110 29.586 29.700 -0.007 0.000 0.746 38 E HN 0.643 nan 8.360 nan 0.000 0.452 39 D N 1.218 121.617 120.400 -0.003 0.000 2.144 39 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 39 D C 2.270 178.573 176.300 0.005 0.000 0.984 39 D CA 1.244 55.245 54.000 0.001 0.000 0.834 39 D CB -0.311 40.491 40.800 0.003 0.000 0.955 39 D HN 0.355 nan 8.370 nan 0.000 0.465 40 I N -1.034 119.539 120.570 0.006 0.000 2.335 40 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 40 I C 2.184 178.314 176.117 0.021 0.000 1.129 40 I CA 1.200 62.508 61.300 0.014 0.000 1.402 40 I CB -0.396 37.611 38.000 0.011 0.000 1.069 40 I HN -0.074 nan 8.210 nan 0.000 0.424 41 L N 1.466 122.692 121.223 0.006 0.000 2.068 41 L HA 0.097 4.437 4.340 -0.000 0.000 0.204 41 L C 2.887 179.756 176.870 -0.001 0.000 1.076 41 L CA 1.202 56.040 54.840 -0.003 0.000 0.753 41 L CB -1.265 40.773 42.059 -0.035 0.000 0.910 41 L HN 0.372 nan 8.230 nan 0.000 0.439 42 G N -0.093 108.704 108.800 -0.004 0.000 2.479 42 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 42 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 42 G C 1.414 176.323 174.900 0.014 0.000 1.115 42 G CA 0.744 45.843 45.100 -0.001 0.000 0.757 42 G HN 0.451 nan 8.290 nan 0.000 0.560 43 E N -0.612 119.603 120.200 0.025 0.000 2.075 43 E HA 0.174 4.524 4.350 -0.000 0.000 0.190 43 E C 2.265 178.902 176.600 0.061 0.000 0.969 43 E CA 0.033 56.454 56.400 0.035 0.000 0.815 43 E CB 0.026 29.744 29.700 0.030 0.000 0.776 43 E HN 0.406 nan 8.360 nan 0.000 0.457 44 I N 1.517 122.139 120.570 0.088 0.000 2.500 44 I HA -0.184 3.986 4.170 -0.000 0.000 0.252 44 I C 2.406 178.680 176.117 0.261 0.000 1.142 44 I CA 1.327 62.727 61.300 0.167 0.000 1.451 44 I CB 0.042 38.167 38.000 0.208 0.000 1.093 44 I HN 0.218 nan 8.210 nan 0.000 0.430 45 T N -2.537 112.090 114.554 0.123 0.000 2.814 45 T HA 0.184 4.534 4.350 -0.000 0.000 0.254 45 T C 1.575 176.304 174.700 0.048 0.000 1.037 45 T CA 0.900 63.011 62.100 0.018 0.000 1.143 45 T CB 0.050 68.832 68.868 -0.144 0.000 0.866 45 T HN 0.440 nan 8.240 nan 0.000 0.431 46 G N 1.082 109.899 108.800 0.029 0.000 2.205 46 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.180 46 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.180 46 G C 0.018 174.922 174.900 0.007 0.000 1.004 46 G CA 0.281 45.398 45.100 0.028 0.000 0.670 46 G HN 0.989 nan 8.290 nan 0.000 0.496 47 Q N -1.346 118.448 119.800 -0.011 0.000 3.224 47 Q HA 0.828 5.168 4.340 -0.000 0.000 0.357 47 Q C -0.341 175.647 176.000 -0.019 0.000 0.848 47 Q CA -1.120 54.674 55.803 -0.015 0.000 0.841 47 Q CB 0.748 29.472 28.738 -0.023 0.000 1.776 47 Q HN 0.190 nan 8.270 nan 0.000 0.406 48 M N 2.362 121.948 119.600 -0.022 0.000 2.364 48 M HA 0.523 5.003 4.480 -0.000 0.000 0.334 48 M C -2.415 173.867 176.300 -0.029 0.000 1.107 48 M CA -1.941 53.346 55.300 -0.021 0.000 0.988 48 M CB 2.074 34.665 32.600 -0.015 0.000 1.673 48 M HN 0.532 nan 8.290 nan 0.000 0.441 49 P HA 0.444 nan 4.420 nan 0.000 0.281 49 P C -1.460 175.826 177.300 -0.023 0.000 1.264 49 P CA -0.486 62.595 63.100 -0.031 0.000 0.824 49 P CB 1.178 32.861 31.700 -0.030 0.000 1.092 50 V N -0.500 119.400 119.914 -0.022 0.000 2.604 50 V HA 0.516 4.636 4.120 -0.000 0.000 0.305 50 V C 0.512 176.599 176.094 -0.011 0.000 1.043 50 V CA -1.243 61.047 62.300 -0.017 0.000 0.888 50 V CB 1.680 33.491 31.823 -0.020 0.000 0.995 50 V HN 0.405 nan 8.190 nan 0.000 0.429 51 R N 1.505 122.000 120.500 -0.009 0.000 2.811 51 R HA 0.372 4.712 4.340 -0.000 0.000 0.265 51 R C -0.059 176.239 176.300 -0.003 0.000 1.026 51 R CA 0.150 56.247 56.100 -0.004 0.000 1.142 51 R CB 0.431 30.728 30.300 -0.006 0.000 1.027 51 R HN 0.866 nan 8.270 nan 0.000 0.465 52 T N 2.958 117.514 114.554 0.003 0.000 2.809 52 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 52 T C 0.354 175.050 174.700 -0.007 0.000 0.992 52 T CA -0.651 61.451 62.100 0.003 0.000 0.957 52 T CB 1.835 70.724 68.868 0.034 0.000 0.942 52 T HN 0.302 nan 8.240 nan 0.000 0.439 53 K N 1.674 122.064 120.400 -0.016 0.000 2.851 53 K HA 0.861 5.181 4.320 -0.000 0.000 0.321 53 K C 0.233 176.818 176.600 -0.025 0.000 0.977 53 K CA -0.741 55.533 56.287 -0.021 0.000 1.366 53 K CB 0.309 32.795 32.500 -0.022 0.000 1.524 53 K HN 0.651 nan 8.250 nan 0.000 0.683 54 A N -0.224 122.579 122.820 -0.028 0.000 2.511 54 A HA 0.590 4.910 4.320 -0.000 0.000 0.293 54 A C -1.771 175.796 177.584 -0.029 0.000 1.098 54 A CA -0.709 51.309 52.037 -0.031 0.000 0.643 54 A CB 1.355 20.333 19.000 -0.036 0.000 1.302 54 A HN 0.430 nan 8.150 nan 0.000 0.446 55 K N 0.076 120.459 120.400 -0.028 0.000 2.546 55 K HA 0.675 4.995 4.320 -0.000 0.000 0.264 55 K C -1.450 175.137 176.600 -0.022 0.000 0.937 55 K CA -0.819 55.453 56.287 -0.024 0.000 0.833 55 K CB 2.321 34.807 32.500 -0.022 0.000 1.378 55 K HN 0.880 nan 8.250 nan 0.000 0.432 56 R N 0.174 120.663 120.500 -0.019 0.000 1.134 56 R HA -0.103 4.237 4.340 -0.000 0.000 0.422 56 R C -1.025 175.265 176.300 -0.017 0.000 1.353 56 R CA 0.394 56.485 56.100 -0.015 0.000 1.224 56 R CB -1.067 29.225 30.300 -0.012 0.000 3.509 56 R HN 0.698 nan 8.270 nan 0.000 0.499 57 T N 3.175 117.721 114.554 -0.014 0.000 2.888 57 T HA 0.359 4.709 4.350 -0.000 0.000 0.301 57 T C 0.357 175.053 174.700 -0.006 0.000 1.001 57 T CA -0.379 61.713 62.100 -0.013 0.000 1.147 57 T CB 0.837 69.701 68.868 -0.006 0.000 0.931 57 T HN 0.281 nan 8.240 nan 0.000 0.541 58 V N 2.443 122.353 119.914 -0.007 0.000 2.769 58 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 58 V C 1.410 177.520 176.094 0.027 0.000 1.061 58 V CA -0.805 61.498 62.300 0.005 0.000 0.931 58 V CB 1.846 33.668 31.823 -0.002 0.000 1.010 58 V HN 0.995 nan 8.190 nan 0.000 0.433 59 G N 1.486 110.308 108.800 0.037 0.000 2.534 59 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.217 59 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.217 59 G C 0.666 175.619 174.900 0.089 0.000 1.128 59 G CA 0.495 45.631 45.100 0.059 0.000 0.784 59 G HN 0.917 nan 8.290 nan 0.000 0.542 60 E N -0.302 119.947 120.200 0.081 0.000 2.705 60 E HA 0.181 4.531 4.350 -0.000 0.000 0.272 60 E C -0.044 176.673 176.600 0.195 0.000 1.528 60 E CA -1.108 55.359 56.400 0.111 0.000 1.750 60 E CB -1.059 28.683 29.700 0.070 0.000 1.439 60 E HN 0.274 nan 8.360 nan 0.000 0.449 61 F N 1.312 121.275 119.950 0.021 0.000 2.866 61 F HA -0.278 4.249 4.527 -0.000 0.000 0.254 61 F C -0.918 174.900 175.800 0.031 0.000 1.009 61 F CA 0.623 58.639 58.000 0.026 0.000 0.907 61 F CB -0.568 38.453 39.000 0.034 0.000 0.859 61 F HN 0.370 nan 8.300 nan 0.000 0.842 62 D N 2.285 122.621 120.400 -0.106 0.000 2.846 62 D HA 0.260 4.900 4.640 -0.000 0.000 0.279 62 D C 0.850 177.081 176.300 -0.115 0.000 1.222 62 D CA 0.087 53.988 54.000 -0.165 0.000 0.769 62 D CB 0.106 40.860 40.800 -0.077 0.000 1.299 62 D HN 0.378 nan 8.370 nan 0.000 0.537 63 I N -1.880 118.602 120.570 -0.146 0.000 2.731 63 I HA 0.310 4.480 4.170 -0.000 0.000 0.260 63 I C 1.193 177.264 176.117 -0.075 0.000 1.138 63 I CA -0.248 61.007 61.300 -0.074 0.000 1.461 63 I CB 0.014 37.992 38.000 -0.035 0.000 1.128 63 I HN -0.074 nan 8.210 nan 0.000 0.438 64 R N 2.744 123.179 120.500 -0.109 0.000 2.480 64 R HA -0.067 4.273 4.340 -0.000 0.000 0.303 64 R C 1.160 177.421 176.300 -0.065 0.000 0.985 64 R CA 0.356 56.407 56.100 -0.081 0.000 1.051 64 R CB 0.516 30.759 30.300 -0.096 0.000 0.935 64 R HN 0.475 nan 8.270 nan 0.000 0.410 65 E N 2.997 123.170 120.200 -0.045 0.000 1.999 65 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 65 E C 0.347 176.925 176.600 -0.035 0.000 0.995 65 E CA 1.112 57.490 56.400 -0.036 0.000 0.825 65 E CB -0.170 29.514 29.700 -0.027 0.000 0.777 65 E HN 0.787 nan 8.360 nan 0.000 0.459 66 G N 2.020 110.802 108.800 -0.030 0.000 2.621 66 G HA2 0.190 4.150 3.960 -0.000 0.000 0.306 66 G HA3 0.190 4.150 3.960 -0.000 0.000 0.306 66 G C -1.210 173.672 174.900 -0.030 0.000 0.893 66 G CA -0.027 45.057 45.100 -0.027 0.000 1.486 66 G HN 0.357 nan 8.290 nan 0.000 0.477 67 D N 1.358 121.738 120.400 -0.033 0.000 2.837 67 D HA 0.294 4.934 4.640 -0.000 0.000 0.220 67 D C -3.240 173.044 176.300 -0.026 0.000 1.236 67 D CA -2.235 51.745 54.000 -0.033 0.000 0.838 67 D CB 1.338 42.108 40.800 -0.049 0.000 1.647 67 D HN -0.044 nan 8.370 nan 0.000 0.486 68 P HA 0.133 nan 4.420 nan 0.000 0.257 68 P C 0.363 177.659 177.300 -0.006 0.000 1.189 68 P CA 0.274 63.370 63.100 -0.006 0.000 0.780 68 P CB 0.449 32.150 31.700 0.002 0.000 0.772 69 I N 1.588 122.149 120.570 -0.014 0.000 2.947 69 I HA 0.217 4.387 4.170 -0.000 0.000 0.263 69 I C 1.361 177.460 176.117 -0.030 0.000 1.130 69 I CA 0.781 62.061 61.300 -0.033 0.000 1.448 69 I CB 0.187 38.167 38.000 -0.033 0.000 1.222 69 I HN 0.435 nan 8.210 nan 0.000 0.453 70 G N -0.084 108.715 108.800 -0.003 0.000 2.871 70 G HA2 0.768 4.728 3.960 -0.000 0.000 0.282 70 G HA3 0.768 4.728 3.960 -0.000 0.000 0.282 70 G C -1.825 173.083 174.900 0.014 0.000 1.212 70 G CA 0.230 45.326 45.100 -0.006 0.000 0.812 70 G HN 0.283 nan 8.290 nan 0.000 0.547 71 A N -0.925 121.905 122.820 0.017 0.000 2.583 71 A HA 0.941 5.261 4.320 -0.000 0.000 0.289 71 A C -0.927 176.684 177.584 0.044 0.000 1.151 71 A CA 0.018 52.066 52.037 0.017 0.000 0.695 71 A CB 2.029 21.023 19.000 -0.010 0.000 1.290 71 A HN 1.468 nan 8.150 nan 0.000 0.419 72 K N -1.075 119.335 120.400 0.018 0.000 2.578 72 K HA 0.765 5.085 4.320 -0.000 0.000 0.287 72 K C -2.014 174.561 176.600 -0.041 0.000 1.010 72 K CA -0.817 55.477 56.287 0.012 0.000 0.889 72 K CB 1.891 34.408 32.500 0.028 0.000 1.514 72 K HN 0.743 nan 8.250 nan 0.000 0.424 73 V N 1.241 121.108 119.914 -0.077 0.000 2.655 73 V HA 0.335 4.455 4.120 -0.000 0.000 0.301 73 V C -0.864 175.155 176.094 -0.125 0.000 1.082 73 V CA -0.632 61.605 62.300 -0.104 0.000 0.899 73 V CB 1.827 33.565 31.823 -0.141 0.000 1.014 73 V HN 0.939 nan 8.190 nan 0.000 0.429 74 T N 3.683 118.180 114.554 -0.094 0.000 2.727 74 T HA 0.713 5.063 4.350 -0.000 0.000 0.298 74 T C -0.453 174.196 174.700 -0.085 0.000 0.942 74 T CA -0.382 61.665 62.100 -0.088 0.000 0.997 74 T CB 0.330 69.163 68.868 -0.058 0.000 0.917 74 T HN 0.371 nan 8.240 nan 0.000 0.487 75 L N 3.945 125.104 121.223 -0.107 0.000 2.307 75 L HA 0.606 4.946 4.340 -0.000 0.000 0.282 75 L C 0.753 177.604 176.870 -0.032 0.000 1.051 75 L CA -0.805 53.986 54.840 -0.082 0.000 0.804 75 L CB 1.134 43.115 42.059 -0.130 0.000 1.197 75 L HN 0.560 nan 8.230 nan 0.000 0.431 76 R N 2.048 122.543 120.500 -0.009 0.000 2.686 76 R HA 0.485 4.825 4.340 -0.000 0.000 0.283 76 R C -0.968 175.349 176.300 0.028 0.000 0.978 76 R CA -0.804 55.304 56.100 0.013 0.000 0.897 76 R CB 2.038 32.345 30.300 0.010 0.000 1.192 76 R HN 0.725 nan 8.270 nan 0.000 0.457 77 D N 0.580 121.005 120.400 0.042 0.000 3.935 77 D HA -0.268 4.372 4.640 -0.000 0.000 0.149 77 D C 0.742 177.079 176.300 0.061 0.000 0.932 77 D CA 1.736 55.766 54.000 0.050 0.000 1.083 77 D CB -0.321 40.502 40.800 0.039 0.000 0.549 77 D HN 0.741 nan 8.370 nan 0.000 0.577 78 E N -0.576 119.657 120.200 0.055 0.000 2.085 78 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 78 E C 2.070 178.713 176.600 0.071 0.000 0.994 78 E CA 1.467 57.904 56.400 0.061 0.000 0.801 78 E CB -0.140 29.589 29.700 0.048 0.000 0.743 78 E HN 0.327 nan 8.360 nan 0.000 0.453 79 M N 0.236 119.870 119.600 0.057 0.000 2.202 79 M HA -0.142 4.338 4.480 -0.000 0.000 0.262 79 M C 2.309 178.662 176.300 0.088 0.000 1.063 79 M CA 1.196 56.532 55.300 0.059 0.000 1.097 79 M CB -0.923 31.690 32.600 0.022 0.000 1.382 79 M HN 0.127 nan 8.290 nan 0.000 0.413 80 A N 0.194 123.064 122.820 0.084 0.000 1.855 80 A HA -0.094 4.226 4.320 -0.000 0.000 0.213 80 A C 2.106 179.803 177.584 0.189 0.000 1.195 80 A CA 1.142 53.248 52.037 0.114 0.000 0.610 80 A CB -0.504 18.545 19.000 0.081 0.000 0.837 80 A HN 0.500 nan 8.150 nan 0.000 0.444 81 E N -0.007 120.282 120.200 0.149 0.000 2.051 81 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 81 E C 1.945 178.627 176.600 0.135 0.000 0.991 81 E CA 1.296 57.783 56.400 0.146 0.000 0.799 81 E CB -0.241 29.530 29.700 0.118 0.000 0.748 81 E HN 0.677 nan 8.360 nan 0.000 0.449 82 E N -0.000 120.273 120.200 0.122 0.000 2.219 82 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 82 E C 1.760 178.432 176.600 0.121 0.000 0.998 82 E CA 0.869 57.328 56.400 0.098 0.000 0.818 82 E CB -0.128 29.625 29.700 0.088 0.000 0.741 82 E HN 0.212 nan 8.360 nan 0.000 0.477 83 F N 0.834 120.806 119.950 0.036 0.000 2.149 83 F HA -0.040 4.487 4.527 -0.000 0.000 0.294 83 F C 1.883 177.718 175.800 0.059 0.000 1.095 83 F CA 0.879 58.901 58.000 0.038 0.000 1.276 83 F CB -0.079 38.939 39.000 0.031 0.000 1.023 83 F HN -0.121 nan 8.300 nan 0.000 0.480 84 L N 0.251 121.569 121.223 0.157 0.000 2.127 84 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 84 L C 2.486 179.348 176.870 -0.013 0.000 1.089 84 L CA 1.357 56.252 54.840 0.091 0.000 0.757 84 L CB -0.839 41.351 42.059 0.218 0.000 0.899 84 L HN 0.288 nan 8.230 nan 0.000 0.434 85 Q N -0.458 119.335 119.800 -0.011 0.000 2.112 85 Q HA -0.204 4.136 4.340 -0.000 0.000 0.206 85 Q C 1.638 177.579 176.000 -0.098 0.000 0.987 85 Q CA 2.112 57.889 55.803 -0.043 0.000 0.858 85 Q CB -0.203 28.509 28.738 -0.044 0.000 0.905 85 Q HN 0.602 nan 8.270 nan 0.000 0.420 86 T N -3.824 110.637 114.554 -0.154 0.000 3.186 86 T HA 0.580 4.930 4.350 -0.000 0.000 0.257 86 T C 0.805 175.348 174.700 -0.262 0.000 1.029 86 T CA 0.203 62.194 62.100 -0.181 0.000 0.916 86 T CB 0.917 69.688 68.868 -0.162 0.000 1.041 86 T HN 0.203 nan 8.240 nan 0.000 0.562 87 A N 0.626 123.281 122.820 -0.275 0.000 2.009 87 A HA 0.525 4.845 4.320 -0.000 0.000 0.197 87 A C 1.832 179.408 177.584 -0.014 0.000 1.471 87 A CA -0.160 51.733 52.037 -0.239 0.000 0.973 87 A CB -0.230 18.445 19.000 -0.541 0.000 1.020 87 A HN 0.393 nan 8.150 nan 0.000 0.476 88 L N 0.165 121.372 121.223 -0.027 0.000 2.017 88 L HA -0.084 4.255 4.340 -0.000 0.000 0.208 88 L C -0.681 176.117 176.870 -0.119 0.000 1.073 88 L CA 1.563 56.352 54.840 -0.086 0.000 0.745 88 L CB -1.333 40.719 42.059 -0.011 0.000 0.894 88 L HN 0.214 nan 8.230 nan 0.000 0.432 89 P HA -0.139 nan 4.420 nan 0.000 0.225 89 P C 1.274 178.539 177.300 -0.058 0.000 1.148 89 P CA 1.109 64.171 63.100 -0.064 0.000 0.779 89 P CB 0.036 31.701 31.700 -0.058 0.000 0.780 90 L N -2.083 119.110 121.223 -0.049 0.000 2.660 90 L HA 0.312 4.652 4.340 -0.000 0.000 0.238 90 L C 0.725 177.598 176.870 0.005 0.000 1.161 90 L CA -0.336 54.498 54.840 -0.011 0.000 0.937 90 L CB -0.681 41.387 42.059 0.014 0.000 1.122 90 L HN -0.064 nan 8.230 nan 0.000 0.435 91 A N -0.118 122.662 122.820 -0.066 0.000 2.604 91 A HA 0.512 4.832 4.320 -0.000 0.000 0.295 91 A C -0.910 176.611 177.584 -0.106 0.000 1.067 91 A CA -0.640 51.352 52.037 -0.075 0.000 0.683 91 A CB 1.090 20.010 19.000 -0.133 0.000 1.281 91 A HN 0.202 nan 8.150 nan 0.000 0.407 92 E N 1.974 122.146 120.200 -0.047 0.000 1.993 92 E HA 0.391 4.741 4.350 -0.000 0.000 0.271 92 E C -0.622 175.964 176.600 -0.022 0.000 1.008 92 E CA -0.245 56.135 56.400 -0.032 0.000 0.814 92 E CB 0.680 30.379 29.700 -0.003 0.000 1.098 92 E HN 0.536 nan 8.360 nan 0.000 0.407 93 L N 2.068 123.262 121.223 -0.048 0.000 2.483 93 L HA 0.280 4.620 4.340 -0.000 0.000 0.275 93 L C 0.497 177.404 176.870 0.061 0.000 1.220 93 L CA 0.023 54.864 54.840 0.002 0.000 0.833 93 L CB 0.397 42.450 42.059 -0.010 0.000 1.102 93 L HN 0.525 nan 8.230 nan 0.000 0.490 94 A N 1.447 124.343 122.820 0.127 0.000 2.483 94 A HA 0.617 4.937 4.320 -0.000 0.000 0.286 94 A C 0.518 178.229 177.584 0.211 0.000 1.207 94 A CA -0.341 51.773 52.037 0.127 0.000 0.764 94 A CB 1.224 20.287 19.000 0.105 0.000 1.341 94 A HN 0.696 nan 8.150 nan 0.000 0.428 95 T N 0.538 115.172 114.554 0.133 0.000 2.781 95 T HA -0.062 4.288 4.350 -0.000 0.000 0.252 95 T C 2.199 177.017 174.700 0.197 0.000 1.039 95 T CA 2.034 64.201 62.100 0.111 0.000 1.147 95 T CB -0.502 68.380 68.868 0.023 0.000 0.865 95 T HN 1.025 nan 8.240 nan 0.000 0.423 96 S N 2.005 117.792 115.700 0.144 0.000 2.440 96 S HA -0.148 4.322 4.470 -0.000 0.000 0.238 96 S C 1.808 176.515 174.600 0.178 0.000 1.010 96 S CA 0.836 59.118 58.200 0.138 0.000 0.972 96 S CB -0.665 62.590 63.200 0.092 0.000 0.774 96 S HN 0.483 nan 8.310 nan 0.000 0.501 97 Q N -0.041 119.884 119.800 0.209 0.000 2.557 97 Q HA 0.174 4.514 4.340 -0.000 0.000 0.217 97 Q C -0.894 175.174 176.000 0.114 0.000 0.978 97 Q CA 0.298 56.197 55.803 0.161 0.000 0.950 97 Q CB -0.154 28.670 28.738 0.142 0.000 0.991 97 Q HN 0.589 nan 8.270 nan 0.000 0.533 98 F N 0.496 120.514 119.950 0.113 0.000 2.427 98 F HA 0.155 4.682 4.527 -0.000 0.000 0.346 98 F C 0.388 176.253 175.800 0.108 0.000 1.120 98 F CA -1.549 56.527 58.000 0.126 0.000 1.033 98 F CB 1.111 40.135 39.000 0.040 0.000 1.126 98 F HN -0.137 nan 8.300 nan 0.000 0.462 99 D N 2.193 122.737 120.400 0.241 0.000 2.372 99 D HA 0.023 4.663 4.640 -0.000 0.000 0.243 99 D C 0.887 177.291 176.300 0.173 0.000 1.121 99 D CA -0.023 54.076 54.000 0.164 0.000 0.898 99 D CB 0.894 41.763 40.800 0.115 0.000 1.202 99 D HN 0.457 nan 8.370 nan 0.000 0.428 100 D N 1.726 122.197 120.400 0.119 0.000 2.158 100 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 100 D C 1.133 177.487 176.300 0.090 0.000 0.995 100 D CA 1.260 55.317 54.000 0.095 0.000 0.846 100 D CB -0.310 40.531 40.800 0.069 0.000 0.941 100 D HN 0.441 nan 8.370 nan 0.000 0.456 101 T N -0.288 114.319 114.554 0.089 0.000 3.252 101 T HA 0.331 4.681 4.350 -0.000 0.000 0.250 101 T C 1.150 175.901 174.700 0.084 0.000 1.123 101 T CA 0.540 62.685 62.100 0.074 0.000 1.006 101 T CB 0.019 68.926 68.868 0.064 0.000 0.992 101 T HN 0.360 nan 8.240 nan 0.000 0.547 102 G N 1.914 110.797 108.800 0.138 0.000 2.291 102 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.271 102 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.271 102 G C -0.331 174.734 174.900 0.274 0.000 1.099 102 G CA -0.427 44.794 45.100 0.201 0.000 0.919 102 G HN 0.593 nan 8.290 nan 0.000 0.496 103 N N -1.125 117.750 118.700 0.292 0.000 2.701 103 N HA 0.915 5.655 4.740 -0.000 0.000 0.290 103 N C -0.480 175.209 175.510 0.298 0.000 1.338 103 N CA -0.687 52.530 53.050 0.278 0.000 0.799 103 N CB 1.673 40.220 38.487 0.100 0.000 1.491 103 N HN 0.663 nan 8.380 nan 0.000 0.540 104 F N -2.702 117.140 119.950 -0.181 0.000 2.744 104 F HA 0.672 5.199 4.527 -0.000 0.000 0.311 104 F C -1.308 174.427 175.800 -0.109 0.000 1.144 104 F CA -0.944 56.871 58.000 -0.309 0.000 0.938 104 F CB 1.448 39.903 39.000 -0.908 0.000 1.292 104 F HN 0.365 nan 8.300 nan 0.000 0.444 105 S N 1.648 117.323 115.700 -0.043 0.000 2.549 105 S HA 0.883 5.353 4.470 -0.000 0.000 0.280 105 S C -1.681 172.997 174.600 0.130 0.000 1.109 105 S CA -0.635 57.504 58.200 -0.103 0.000 0.905 105 S CB 1.496 64.632 63.200 -0.107 0.000 1.081 105 S HN 1.138 nan 8.310 nan 0.000 0.477 106 F N 1.039 120.962 119.950 -0.044 0.000 2.607 106 F HA 0.847 5.374 4.527 -0.000 0.000 0.322 106 F C 0.047 175.857 175.800 0.015 0.000 1.176 106 F CA -0.062 57.946 58.000 0.013 0.000 0.977 106 F CB 1.100 40.133 39.000 0.055 0.000 1.242 106 F HN 1.032 nan 8.300 nan 0.000 0.465 129 D N 3.535 123.850 120.400 -0.142 0.000 2.177 129 D HA 0.559 5.199 4.640 -0.000 0.000 0.247 129 D C -0.657 175.499 176.300 -0.239 0.000 1.063 129 D CA -0.240 53.666 54.000 -0.156 0.000 0.867 129 D CB 2.503 43.279 40.800 -0.041 0.000 1.168 129 D HN 0.116 nan 8.370 nan 0.000 0.445 130 V N 2.397 122.007 119.914 -0.508 0.000 2.407 130 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 130 V C -0.152 175.535 176.094 -0.679 0.000 1.018 130 V CA -0.561 61.379 62.300 -0.600 0.000 0.842 130 V CB 1.608 32.967 31.823 -0.773 0.000 0.996 130 V HN 0.607 nan 8.190 nan 0.000 0.426 131 T N 4.427 118.739 114.554 -0.403 0.000 2.823 131 T HA 0.623 4.973 4.350 -0.000 0.000 0.279 131 T C -0.371 174.121 174.700 -0.346 0.000 0.998 131 T CA -0.436 61.435 62.100 -0.380 0.000 0.994 131 T CB 1.811 70.532 68.868 -0.245 0.000 0.960 131 T HN 0.332 nan 8.240 nan 0.000 0.448 132 V N 4.063 123.681 119.914 -0.493 0.000 2.378 132 V HA 0.401 4.521 4.120 -0.000 0.000 0.288 132 V C 0.182 176.178 176.094 -0.163 0.000 1.016 132 V CA -1.051 61.055 62.300 -0.323 0.000 0.840 132 V CB 1.358 32.943 31.823 -0.396 0.000 0.994 132 V HN 0.856 nan 8.190 nan 0.000 0.431 133 N N 5.670 124.324 118.700 -0.076 0.000 2.462 133 N HA 0.445 5.185 4.740 -0.000 0.000 0.242 133 N C -1.079 174.412 175.510 -0.032 0.000 1.010 133 N CA -0.390 52.630 53.050 -0.050 0.000 0.939 133 N CB 0.887 39.330 38.487 -0.073 0.000 1.127 133 N HN 0.591 nan 8.380 nan 0.000 0.509 134 L N 3.056 124.285 121.223 0.011 0.000 2.334 134 L HA 0.670 5.010 4.340 -0.000 0.000 0.275 134 L C -0.125 176.655 176.870 -0.149 0.000 1.036 134 L CA -0.703 54.126 54.840 -0.019 0.000 0.807 134 L CB 1.855 43.978 42.059 0.106 0.000 1.231 134 L HN 0.232 nan 8.230 nan 0.000 0.438 135 V N 2.533 122.316 119.914 -0.218 0.000 3.236 135 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 135 V C -0.978 174.997 176.094 -0.197 0.000 1.491 135 V CA -0.733 61.409 62.300 -0.264 0.000 1.037 135 V CB 2.834 34.317 31.823 -0.567 0.000 1.160 135 V HN 0.730 nan 8.190 nan 0.000 0.453 136 R N 3.713 124.145 120.500 -0.114 0.000 2.539 136 R HA 0.296 4.636 4.340 -0.000 0.000 0.275 136 R C -1.791 174.551 176.300 0.070 0.000 1.077 136 R CA -1.153 54.906 56.100 -0.068 0.000 1.097 136 R CB 0.475 30.677 30.300 -0.163 0.000 1.018 136 R HN 0.523 nan 8.270 nan 0.000 0.483 137 P HA -0.228 nan 4.420 nan 0.000 0.221 137 P C 0.608 177.977 177.300 0.116 0.000 1.153 137 P CA 1.520 64.662 63.100 0.070 0.000 0.858 137 P CB 0.128 31.852 31.700 0.041 0.000 0.783 138 G N -2.686 106.220 108.800 0.176 0.000 4.178 138 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.287 138 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.287 138 G C 0.290 175.258 174.900 0.113 0.000 1.293 138 G CA -0.222 44.931 45.100 0.089 0.000 1.393 138 G HN 0.140 nan 8.290 nan 0.000 0.623 139 Y N 0.737 121.047 120.300 0.017 0.000 2.475 139 Y HA 0.063 4.613 4.550 -0.000 0.000 0.289 139 Y C 2.549 178.446 175.900 -0.005 0.000 1.121 139 Y CA 0.489 58.595 58.100 0.011 0.000 1.257 139 Y CB 0.130 38.603 38.460 0.021 0.000 1.026 139 Y HN 0.364 nan 8.280 nan 0.000 0.555 140 R N -0.369 120.140 120.500 0.014 0.000 2.200 140 R HA -0.134 4.205 4.340 -0.000 0.000 0.234 140 R C 1.605 177.835 176.300 -0.117 0.000 1.127 140 R CA 1.487 57.553 56.100 -0.056 0.000 0.989 140 R CB -0.375 29.920 30.300 -0.008 0.000 0.869 140 R HN 0.287 nan 8.270 nan 0.000 0.459 141 V N 0.645 120.488 119.914 -0.118 0.000 2.490 141 V HA -0.188 3.932 4.120 -0.000 0.000 0.250 141 V C 2.114 178.110 176.094 -0.162 0.000 1.061 141 V CA 1.921 64.149 62.300 -0.119 0.000 1.064 141 V CB -0.379 31.380 31.823 -0.107 0.000 0.670 141 V HN 0.532 nan 8.190 nan 0.000 0.461 142 A N -1.648 121.008 122.820 -0.274 0.000 2.348 142 A HA 0.160 4.480 4.320 -0.000 0.000 0.224 142 A C 1.816 179.214 177.584 -0.310 0.000 1.227 142 A CA 0.176 52.029 52.037 -0.307 0.000 0.885 142 A CB 0.070 18.821 19.000 -0.414 0.000 0.933 142 A HN 0.328 nan 8.150 nan 0.000 0.506 143 K N 0.206 120.439 120.400 -0.278 0.000 2.402 143 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 143 K C 0.535 177.074 176.600 -0.102 0.000 1.077 143 K CA 0.018 56.195 56.287 -0.183 0.000 1.051 143 K CB 0.592 32.990 32.500 -0.169 0.000 0.907 143 K HN 0.761 nan 8.250 nan 0.000 0.554 144 R N 0.449 120.892 120.500 -0.094 0.000 2.546 144 R HA 0.263 4.603 4.340 -0.000 0.000 0.266 144 R C -0.061 176.207 176.300 -0.053 0.000 1.086 144 R CA -0.430 55.633 56.100 -0.061 0.000 1.160 144 R CB 0.565 30.833 30.300 -0.053 0.000 1.138 144 R HN -0.322 nan 8.270 nan 0.000 0.567 145 D N 0.518 120.895 120.400 -0.039 0.000 2.107 145 D HA -0.040 4.600 4.640 -0.000 0.000 0.204 145 D C -0.166 176.114 176.300 -0.033 0.000 0.978 145 D CA 1.316 55.295 54.000 -0.034 0.000 0.852 145 D CB -0.009 40.776 40.800 -0.026 0.000 1.008 145 D HN 0.428 nan 8.370 nan 0.000 0.458 146 K N 0.770 121.152 120.400 -0.029 0.000 2.350 146 K HA 0.463 4.783 4.320 -0.000 0.000 0.279 146 K C 0.488 177.069 176.600 -0.032 0.000 1.027 146 K CA 0.227 56.498 56.287 -0.027 0.000 0.969 146 K CB 0.964 33.450 32.500 -0.022 0.000 0.954 146 K HN 0.092 nan 8.250 nan 0.000 0.474 147 A N 1.514 124.316 122.820 -0.030 0.000 2.771 147 A HA -0.219 4.101 4.320 -0.000 0.000 0.294 147 A C 0.549 178.108 177.584 -0.042 0.000 1.500 147 A CA 0.972 52.990 52.037 -0.032 0.000 0.829 147 A CB -2.533 16.450 19.000 -0.029 0.000 0.998 147 A HN 0.866 nan 8.150 nan 0.000 0.526 148 S N -1.444 114.227 115.700 -0.047 0.000 2.566 148 S HA 0.567 5.037 4.470 -0.000 0.000 0.280 148 S C 0.076 174.640 174.600 -0.060 0.000 1.343 148 S CA 0.482 58.644 58.200 -0.063 0.000 1.036 148 S CB 1.206 64.366 63.200 -0.067 0.000 0.866 148 S HN 1.046 nan 8.310 nan 0.000 0.526 149 R N 0.305 120.761 120.500 -0.074 0.000 2.643 149 R HA 0.512 4.852 4.340 -0.000 0.000 0.269 149 R C -0.808 175.448 176.300 -0.074 0.000 1.037 149 R CA -0.224 55.839 56.100 -0.062 0.000 0.894 149 R CB 2.133 32.399 30.300 -0.055 0.000 1.238 149 R HN 0.808 nan 8.270 nan 0.000 0.459 150 S N 3.185 118.855 115.700 -0.051 0.000 2.565 150 S HA 0.354 4.824 4.470 -0.000 0.000 0.276 150 S C 0.236 174.820 174.600 -0.025 0.000 1.326 150 S CA -0.556 57.619 58.200 -0.041 0.000 1.045 150 S CB 0.265 63.455 63.200 -0.015 0.000 0.918 150 S HN 0.393 nan 8.310 nan 0.000 0.505 151 I N 5.736 126.304 120.570 -0.002 0.000 2.618 151 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 151 I C -1.829 174.324 176.117 0.060 0.000 1.146 151 I CA -2.153 59.169 61.300 0.037 0.000 1.425 151 I CB -0.161 37.922 38.000 0.139 0.000 1.383 151 I HN 0.474 nan 8.210 nan 0.000 0.562 152 P HA 0.091 nan 4.420 nan 0.000 0.269 152 P C 1.065 178.423 177.300 0.096 0.000 1.209 152 P CA -0.114 63.024 63.100 0.064 0.000 0.776 152 P CB 0.407 32.142 31.700 0.057 0.000 0.876 153 T N -0.226 114.371 114.554 0.072 0.000 2.759 153 T HA -0.207 4.143 4.350 -0.000 0.000 0.269 153 T C 1.244 175.988 174.700 0.073 0.000 1.042 153 T CA 1.282 63.423 62.100 0.068 0.000 1.140 153 T CB -0.572 68.325 68.868 0.048 0.000 0.864 153 T HN 0.229 nan 8.240 nan 0.000 0.455 154 K N 0.472 120.920 120.400 0.079 0.000 2.209 154 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 154 K C 2.008 178.665 176.600 0.095 0.000 1.048 154 K CA 1.251 57.583 56.287 0.076 0.000 0.940 154 K CB -0.479 32.066 32.500 0.076 0.000 0.729 154 K HN 0.650 nan 8.250 nan 0.000 0.451 155 H N -0.156 118.934 119.070 0.034 0.000 2.586 155 H HA 0.231 4.787 4.556 -0.000 0.000 0.273 155 H C -0.228 175.122 175.328 0.037 0.000 0.997 155 H CA -0.247 55.822 56.048 0.036 0.000 1.177 155 H CB 0.479 30.265 29.762 0.041 0.000 1.471 155 H HN -0.168 nan 8.280 nan 0.000 0.538 156 R N 1.209 121.777 120.500 0.113 0.000 2.438 156 R HA 0.085 4.425 4.340 -0.000 0.000 0.287 156 R C -0.455 175.852 176.300 0.011 0.000 1.077 156 R CA -0.654 55.495 56.100 0.081 0.000 1.034 156 R CB 0.726 31.076 30.300 0.083 0.000 0.993 156 R HN 0.217 nan 8.270 nan 0.000 0.459 157 L N 2.928 124.147 121.223 -0.006 0.000 2.467 157 L HA 0.063 4.403 4.340 -0.000 0.000 0.270 157 L C -0.282 176.591 176.870 0.004 0.000 1.205 157 L CA 0.486 55.308 54.840 -0.029 0.000 0.828 157 L CB 0.402 42.435 42.059 -0.043 0.000 1.101 157 L HN 0.554 nan 8.230 nan 0.000 0.479 158 N N 3.441 122.140 118.700 -0.003 0.000 2.404 158 N HA 0.499 5.239 4.740 -0.000 0.000 0.297 158 N C -2.187 173.328 175.510 0.008 0.000 1.163 158 N CA -1.216 51.838 53.050 0.006 0.000 0.864 158 N CB 0.944 39.425 38.487 -0.011 0.000 1.247 158 N HN 0.337 nan 8.380 nan 0.000 0.510 159 P HA -0.166 nan 4.420 nan 0.000 0.215 159 P C 0.719 177.908 177.300 -0.185 0.000 1.157 159 P CA 1.487 64.576 63.100 -0.019 0.000 0.868 159 P CB 0.146 31.849 31.700 0.006 0.000 0.788 160 A N -0.210 122.528 122.820 -0.137 0.000 1.877 160 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 160 A C 1.938 179.443 177.584 -0.131 0.000 1.186 160 A CA 2.353 54.296 52.037 -0.157 0.000 0.620 160 A CB -1.694 17.249 19.000 -0.095 0.000 0.822 160 A HN 0.117 nan 8.150 nan 0.000 0.443 161 D N -0.443 119.913 120.400 -0.074 0.000 2.218 161 D HA 0.072 4.712 4.640 -0.000 0.000 0.204 161 D C 2.092 178.388 176.300 -0.008 0.000 0.976 161 D CA 1.161 55.138 54.000 -0.038 0.000 0.853 161 D CB -0.053 40.727 40.800 -0.033 0.000 0.939 161 D HN 0.473 nan 8.370 nan 0.000 0.481 162 A N -0.027 122.778 122.820 -0.026 0.000 1.854 162 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 162 A C 2.349 179.930 177.584 -0.006 0.000 1.192 162 A CA 0.921 52.995 52.037 0.062 0.000 0.611 162 A CB -0.790 18.306 19.000 0.160 0.000 0.832 162 A HN 0.110 nan 8.150 nan 0.000 0.442 163 V N 0.357 120.073 119.914 -0.329 0.000 2.282 163 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 163 V C 3.056 179.045 176.094 -0.176 0.000 1.057 163 V CA 2.121 64.163 62.300 -0.431 0.000 1.032 163 V CB -1.517 29.939 31.823 -0.611 0.000 0.645 163 V HN 0.617 nan 8.190 nan 0.000 0.447 164 A N -0.211 122.540 122.820 -0.115 0.000 1.892 164 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 164 A C 2.137 179.722 177.584 0.002 0.000 1.188 164 A CA 2.329 54.334 52.037 -0.054 0.000 0.631 164 A CB -0.774 18.209 19.000 -0.029 0.000 0.822 164 A HN 0.562 nan 8.150 nan 0.000 0.447 165 F N 0.639 120.545 119.950 -0.073 0.000 2.113 165 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 165 F C 1.951 177.733 175.800 -0.030 0.000 1.103 165 F CA 1.681 59.656 58.000 -0.042 0.000 1.248 165 F CB -0.260 38.729 39.000 -0.018 0.000 0.999 165 F HN 0.195 nan 8.300 nan 0.000 0.475 166 I N 0.341 120.868 120.570 -0.072 0.000 2.113 166 I HA -0.283 3.887 4.170 -0.000 0.000 0.238 166 I C 2.472 178.479 176.117 -0.185 0.000 1.070 166 I CA 1.901 63.115 61.300 -0.142 0.000 1.332 166 I CB -0.850 37.158 38.000 0.014 0.000 1.044 166 I HN 0.187 nan 8.210 nan 0.000 0.402 167 E N 0.637 120.752 120.200 -0.140 0.000 2.219 167 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 167 E C 1.914 178.415 176.600 -0.164 0.000 0.998 167 E CA 1.254 57.576 56.400 -0.130 0.000 0.818 167 E CB -0.020 29.609 29.700 -0.119 0.000 0.741 167 E HN 0.278 nan 8.360 nan 0.000 0.477 168 S N -0.342 115.232 115.700 -0.210 0.000 2.803 168 S HA -0.015 4.455 4.470 -0.000 0.000 0.226 168 S C -0.400 174.002 174.600 -0.329 0.000 0.962 168 S CA 0.555 58.611 58.200 -0.239 0.000 0.968 168 S CB -0.102 62.967 63.200 -0.218 0.000 0.786 168 S HN 0.159 nan 8.310 nan 0.000 0.527 169 T N 1.358 115.723 114.554 -0.315 0.000 3.298 169 T HA 0.290 4.640 4.350 -0.000 0.000 0.318 169 T C -1.012 173.596 174.700 -0.154 0.000 1.165 169 T CA -0.535 61.357 62.100 -0.347 0.000 1.557 169 T CB -0.320 68.371 68.868 -0.295 0.000 0.898 169 T HN 0.322 nan 8.240 nan 0.000 0.585 170 Y N 1.306 121.554 120.300 -0.086 0.000 3.305 170 Y HA -0.260 4.290 4.550 -0.000 0.000 0.209 170 Y C 0.422 176.284 175.900 -0.063 0.000 1.354 170 Y CA 0.731 58.793 58.100 -0.065 0.000 1.392 170 Y CB -1.819 36.608 38.460 -0.053 0.000 1.446 170 Y HN 0.896 nan 8.280 nan 0.000 0.553 171 D N -3.555 116.862 120.400 0.028 0.000 2.827 171 D HA 0.658 5.298 4.640 -0.000 0.000 0.336 171 D C -0.930 175.349 176.300 -0.035 0.000 1.374 171 D CA -0.730 53.270 54.000 -0.001 0.000 0.794 171 D CB 0.839 41.634 40.800 -0.009 0.000 1.364 171 D HN -0.047 nan 8.370 nan 0.000 0.464 172 V N -0.780 119.111 119.914 -0.038 0.000 3.240 172 V HA 0.604 4.724 4.120 -0.000 0.000 0.306 172 V C 0.779 176.840 176.094 -0.054 0.000 1.227 172 V CA -0.319 61.953 62.300 -0.046 0.000 1.047 172 V CB 1.155 32.958 31.823 -0.035 0.000 1.203 172 V HN 0.907 nan 8.190 nan 0.000 0.471 173 E N -0.311 119.854 120.200 -0.057 0.000 3.651 173 E HA 0.320 4.669 4.350 -0.000 0.000 0.355 173 E C 0.229 176.810 176.600 -0.032 0.000 0.603 173 E CA -0.315 56.045 56.400 -0.066 0.000 1.746 173 E CB -0.330 29.306 29.700 -0.106 0.000 2.323 173 E HN 0.229 nan 8.360 nan 0.000 0.497 174 V N 0.000 119.891 119.914 -0.038 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 174 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556