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 3njo_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPEERSELKN SIAEFHTYQL DPGSCSSLHA QRIHAPPELV WSIVRRFDKP DATA SEQUENCE QTYKHFIKSC SVEQNFEMRV GCTRDVIVIS GLSANTSTER LDILDDERRV DATA SEQUENCE TGFSIIGGEH RLTNYKSVTT VHRFEKENRI WTVVLESYVV DMPXXXXXXD DATA SEQUENCE TRMFADTVVK LNLQKLATVA EAMAR 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.716 174.700 0.027 0.000 1.109 6 T CA 0.000 62.107 62.100 0.011 0.000 1.349 6 T CB 0.000 68.886 68.868 0.030 0.000 0.612 7 P HA -0.083 nan 4.420 nan 0.000 0.216 7 P C 1.374 178.704 177.300 0.050 0.000 1.150 7 P CA 1.345 64.463 63.100 0.029 0.000 0.843 7 P CB 0.215 31.930 31.700 0.024 0.000 0.787 8 E N 0.095 120.341 120.200 0.076 0.000 2.028 8 E HA -0.206 4.144 4.350 0.000 0.000 0.191 8 E C 1.887 178.588 176.600 0.169 0.000 0.988 8 E CA 1.058 57.525 56.400 0.111 0.000 0.799 8 E CB -0.243 29.535 29.700 0.131 0.000 0.755 8 E HN 0.259 nan 8.360 nan 0.000 0.447 9 E N 0.343 120.669 120.200 0.209 0.000 2.097 9 E HA -0.267 4.083 4.350 0.000 0.000 0.196 9 E C 2.263 178.973 176.600 0.184 0.000 1.000 9 E CA 1.153 57.723 56.400 0.284 0.000 0.804 9 E CB -0.204 29.501 29.700 0.008 0.000 0.740 9 E HN 0.173 nan 8.360 nan 0.000 0.454 10 R N 0.606 121.157 120.500 0.085 0.000 2.091 10 R HA -0.163 4.177 4.340 0.000 0.000 0.238 10 R C 2.489 178.809 176.300 0.033 0.000 1.136 10 R CA 1.660 57.782 56.100 0.038 0.000 0.959 10 R CB -0.291 30.019 30.300 0.018 0.000 0.856 10 R HN 0.021 nan 8.270 nan 0.000 0.437 11 S N 0.195 115.923 115.700 0.046 0.000 2.382 11 S HA -0.104 4.366 4.470 0.000 0.000 0.228 11 S C 1.433 176.039 174.600 0.010 0.000 1.027 11 S CA 1.243 59.458 58.200 0.025 0.000 0.991 11 S CB -0.081 63.136 63.200 0.029 0.000 0.823 11 S HN 0.390 nan 8.310 nan 0.000 0.469 12 E N 0.686 120.901 120.200 0.024 0.000 2.358 12 E HA 0.054 4.404 4.350 0.000 0.000 0.195 12 E C 1.599 178.164 176.600 -0.057 0.000 1.010 12 E CA 0.442 56.824 56.400 -0.030 0.000 0.856 12 E CB -0.134 29.513 29.700 -0.089 0.000 0.795 12 E HN 0.555 nan 8.360 nan 0.000 0.504 13 L N -0.108 121.083 121.223 -0.053 0.000 2.585 13 L HA 0.135 4.475 4.340 0.000 0.000 0.226 13 L C 2.132 178.961 176.870 -0.069 0.000 1.113 13 L CA 0.077 54.836 54.840 -0.135 0.000 0.876 13 L CB -0.027 41.905 42.059 -0.212 0.000 1.072 13 L HN -0.108 nan 8.230 nan 0.000 0.468 14 K N 0.783 121.159 120.400 -0.039 0.000 2.113 14 K HA -0.245 4.075 4.320 0.000 0.000 0.208 14 K C 1.901 178.492 176.600 -0.015 0.000 1.047 14 K CA 1.895 58.168 56.287 -0.024 0.000 0.928 14 K CB -0.092 32.395 32.500 -0.021 0.000 0.716 14 K HN 0.203 nan 8.250 nan 0.000 0.446 15 N N -0.250 118.442 118.700 -0.014 0.000 2.142 15 N HA -0.084 4.656 4.740 0.000 0.000 0.186 15 N C 1.394 176.909 175.510 0.009 0.000 1.023 15 N CA 1.577 54.619 53.050 -0.014 0.000 0.852 15 N CB 0.055 38.533 38.487 -0.016 0.000 0.998 15 N HN -0.008 nan 8.380 nan 0.000 0.424 16 S N 0.044 115.792 115.700 0.080 0.000 2.383 16 S HA 0.030 4.500 4.470 0.000 0.000 0.227 16 S C 1.959 176.731 174.600 0.287 0.000 1.026 16 S CA 0.583 58.923 58.200 0.234 0.000 0.981 16 S CB -0.209 63.224 63.200 0.388 0.000 0.818 16 S HN 0.338 nan 8.310 nan 0.000 0.472 17 I N 1.869 122.550 120.570 0.185 0.000 2.264 17 I HA -0.233 3.937 4.170 0.000 0.000 0.248 17 I C 2.680 178.850 176.117 0.088 0.000 1.111 17 I CA 1.159 62.571 61.300 0.188 0.000 1.382 17 I CB -0.492 37.535 38.000 0.046 0.000 1.060 17 I HN 0.283 nan 8.210 nan 0.000 0.418 18 A N 0.135 122.958 122.820 0.004 0.000 1.930 18 A HA -0.229 4.092 4.320 0.000 0.000 0.217 18 A C 2.306 179.800 177.584 -0.151 0.000 1.175 18 A CA 1.764 53.763 52.037 -0.064 0.000 0.627 18 A CB -0.431 18.528 19.000 -0.067 0.000 0.815 18 A HN 0.505 nan 8.150 nan 0.000 0.443 19 E N -2.217 117.840 120.200 -0.238 0.000 2.190 19 E HA 0.003 4.353 4.350 0.000 0.000 0.191 19 E C 0.960 177.145 176.600 -0.692 0.000 0.978 19 E CA 0.769 56.840 56.400 -0.549 0.000 0.839 19 E CB 0.027 29.219 29.700 -0.847 0.000 0.787 19 E HN 0.574 nan 8.360 nan 0.000 0.473 20 F N -1.553 118.322 119.950 -0.126 0.000 2.747 20 F HA 0.230 4.757 4.527 0.001 0.000 0.305 20 F C 1.392 176.879 175.800 -0.521 0.000 1.065 20 F CA 0.017 57.835 58.000 -0.304 0.000 1.230 20 F CB 0.543 39.344 39.000 -0.332 0.000 1.027 20 F HN 0.045 nan 8.300 nan 0.000 0.607 21 H N -0.645 118.400 119.070 -0.042 0.000 2.487 21 H HA 0.331 4.887 4.556 -0.000 0.000 0.290 21 H C -0.228 174.922 175.328 -0.298 0.000 1.081 21 H CA 0.224 56.181 56.048 -0.151 0.000 1.116 21 H CB 0.164 29.954 29.762 0.046 0.000 1.560 21 H HN -0.078 nan 8.280 nan 0.000 0.548 22 T N 1.542 115.902 114.554 -0.324 0.000 2.770 22 T HA 0.341 4.692 4.350 0.000 0.000 0.283 22 T C -0.544 173.938 174.700 -0.364 0.000 0.988 22 T CA -0.378 61.586 62.100 -0.228 0.000 0.957 22 T CB 0.806 69.601 68.868 -0.122 0.000 0.930 22 T HN 0.105 nan 8.240 nan 0.000 0.443 23 Y N 1.325 121.618 120.300 -0.012 0.000 2.487 23 Y HA 0.425 4.975 4.550 0.000 0.000 0.337 23 Y C 0.616 176.505 175.900 -0.020 0.000 1.076 23 Y CA -1.281 56.807 58.100 -0.020 0.000 1.115 23 Y CB 1.257 39.699 38.460 -0.031 0.000 1.235 23 Y HN 0.303 nan 8.280 nan 0.000 0.468 24 Q N 3.375 123.261 119.800 0.144 0.000 2.406 24 Q HA 0.314 4.654 4.340 0.000 0.000 0.242 24 Q C -0.606 175.442 176.000 0.079 0.000 1.036 24 Q CA -0.188 55.663 55.803 0.080 0.000 0.904 24 Q CB 0.827 29.593 28.738 0.048 0.000 1.244 24 Q HN 0.649 nan 8.270 nan 0.000 0.478 25 L N 1.505 122.765 121.223 0.060 0.000 2.464 25 L HA 0.210 4.550 4.340 0.000 0.000 0.264 25 L C 0.631 177.516 176.870 0.025 0.000 1.199 25 L CA 0.006 54.866 54.840 0.034 0.000 0.818 25 L CB 0.455 42.526 42.059 0.019 0.000 1.102 25 L HN 0.367 nan 8.230 nan 0.000 0.473 26 D N 0.678 121.088 120.400 0.017 0.000 2.326 26 D HA 0.324 4.964 4.640 0.000 0.000 0.251 26 D C -2.361 173.948 176.300 0.014 0.000 1.023 26 D CA -1.364 52.646 54.000 0.017 0.000 0.966 26 D CB 1.488 42.299 40.800 0.019 0.000 1.156 26 D HN 0.192 nan 8.370 nan 0.000 0.494 27 P HA 0.203 nan 4.420 nan 0.000 0.269 27 P C 0.532 177.842 177.300 0.016 0.000 1.252 27 P CA 0.425 63.534 63.100 0.014 0.000 0.780 27 P CB 0.480 32.188 31.700 0.014 0.000 0.829 28 G N 2.079 110.889 108.800 0.016 0.000 2.211 28 G HA2 -0.167 3.793 3.960 0.000 0.000 0.201 28 G HA3 -0.167 3.793 3.960 0.000 0.000 0.201 28 G C 0.256 175.168 174.900 0.021 0.000 0.997 28 G CA 0.133 45.245 45.100 0.020 0.000 0.652 28 G HN 0.670 nan 8.290 nan 0.000 0.500 29 S N -1.151 114.556 115.700 0.012 0.000 2.681 29 S HA 0.785 5.255 4.470 0.000 0.000 0.299 29 S C -0.095 174.498 174.600 -0.012 0.000 1.113 29 S CA -0.239 57.962 58.200 0.003 0.000 1.013 29 S CB 2.556 65.749 63.200 -0.011 0.000 1.076 29 S HN 1.392 nan 8.310 nan 0.000 0.534 30 C N 1.117 120.400 119.300 -0.028 0.000 2.712 30 C HA 0.853 5.313 4.460 0.000 0.000 0.308 30 C C 0.080 174.980 174.990 -0.150 0.000 1.201 30 C CA -0.206 58.781 59.018 -0.053 0.000 1.554 30 C CB 1.327 29.061 27.740 -0.011 0.000 2.117 30 C HN 1.034 nan 8.230 nan 0.000 0.480 31 S N 2.184 117.774 115.700 -0.183 0.000 2.648 31 S HA 0.888 5.358 4.470 0.000 0.000 0.305 31 S C -0.802 173.594 174.600 -0.340 0.000 1.094 31 S CA -0.249 57.761 58.200 -0.315 0.000 0.983 31 S CB 1.635 64.739 63.200 -0.160 0.000 1.101 31 S HN 1.124 nan 8.310 nan 0.000 0.514 32 S N 1.184 116.587 115.700 -0.494 0.000 2.547 32 S HA 0.717 5.187 4.470 0.000 0.000 0.270 32 S C -2.141 172.280 174.600 -0.298 0.000 1.150 32 S CA -0.595 57.339 58.200 -0.444 0.000 0.850 32 S CB 1.316 64.144 63.200 -0.620 0.000 1.118 32 S HN 0.736 nan 8.310 nan 0.000 0.461 33 L N 3.963 125.025 121.223 -0.269 0.000 2.401 33 L HA 0.745 5.086 4.340 0.000 0.000 0.266 33 L C -1.420 175.215 176.870 -0.392 0.000 0.991 33 L CA -0.127 54.613 54.840 -0.167 0.000 0.818 33 L CB 1.967 43.964 42.059 -0.103 0.000 1.321 33 L HN 0.850 nan 8.230 nan 0.000 0.413 34 H N 2.615 121.715 119.070 0.049 0.000 2.895 34 H HA 0.860 5.418 4.556 0.002 0.000 0.373 34 H C -1.235 174.116 175.328 0.039 0.000 1.174 34 H CA -0.553 55.531 56.048 0.059 0.000 1.144 34 H CB 2.190 32.020 29.762 0.113 0.000 1.793 34 H HN 0.818 nan 8.280 nan 0.000 0.551 35 A N 1.641 124.555 122.820 0.158 0.000 2.401 35 A HA 0.538 4.858 4.320 0.000 0.000 0.310 35 A C -1.018 176.616 177.584 0.084 0.000 1.075 35 A CA -0.617 51.472 52.037 0.087 0.000 0.746 35 A CB 2.393 21.408 19.000 0.026 0.000 1.277 35 A HN 0.524 nan 8.150 nan 0.000 0.425 36 Q N 0.627 120.464 119.800 0.062 0.000 2.271 36 Q HA 0.444 4.784 4.340 0.000 0.000 0.268 36 Q C -0.984 175.018 176.000 0.003 0.000 1.021 36 Q CA -0.261 55.563 55.803 0.036 0.000 0.802 36 Q CB 1.471 30.239 28.738 0.051 0.000 1.282 36 Q HN 0.754 nan 8.270 nan 0.000 0.431 37 R N 4.528 124.999 120.500 -0.048 0.000 2.221 37 R HA 0.562 4.903 4.340 0.000 0.000 0.327 37 R C -0.889 175.297 176.300 -0.190 0.000 1.033 37 R CA -0.174 55.861 56.100 -0.109 0.000 0.887 37 R CB 0.473 30.659 30.300 -0.190 0.000 1.057 37 R HN 0.723 nan 8.270 nan 0.000 0.455 38 I N 4.729 125.219 120.570 -0.133 0.000 2.418 38 I HA 0.207 4.377 4.170 0.000 0.000 0.287 38 I C -0.213 175.838 176.117 -0.110 0.000 1.008 38 I CA -0.951 60.272 61.300 -0.128 0.000 1.104 38 I CB 1.787 39.788 38.000 0.002 0.000 1.264 38 I HN 0.552 nan 8.210 nan 0.000 0.438 39 H N 6.394 125.525 119.070 0.102 0.000 3.118 39 H HA 0.649 5.205 4.556 -0.000 0.000 0.266 39 H C -0.127 175.268 175.328 0.112 0.000 1.465 39 H CA -0.150 55.970 56.048 0.120 0.000 1.460 39 H CB 0.251 30.047 29.762 0.055 0.000 1.661 39 H HN 0.745 nan 8.280 nan 0.000 0.516 40 A N 4.147 127.096 122.820 0.215 0.000 2.549 40 A HA 0.417 4.737 4.320 0.000 0.000 0.291 40 A C -3.074 174.594 177.584 0.140 0.000 1.034 40 A CA -1.389 50.739 52.037 0.151 0.000 0.655 40 A CB 0.969 20.035 19.000 0.110 0.000 1.299 40 A HN 0.186 nan 8.150 nan 0.000 0.427 41 P HA 0.355 nan 4.420 nan 0.000 0.274 41 P C -2.130 175.219 177.300 0.081 0.000 1.231 41 P CA -1.195 61.957 63.100 0.087 0.000 0.790 41 P CB 0.417 32.160 31.700 0.070 0.000 0.951 42 P HA -0.154 nan 4.420 nan 0.000 0.218 42 P C 0.895 178.263 177.300 0.113 0.000 1.149 42 P CA 1.550 64.691 63.100 0.068 0.000 0.817 42 P CB 0.050 31.759 31.700 0.016 0.000 0.785 43 E N -1.264 118.998 120.200 0.103 0.000 2.216 43 E HA -0.078 4.272 4.350 0.000 0.000 0.192 43 E C 1.731 178.413 176.600 0.138 0.000 0.988 43 E CA 0.406 56.897 56.400 0.151 0.000 0.834 43 E CB -0.915 28.845 29.700 0.100 0.000 0.772 43 E HN 0.126 nan 8.360 nan 0.000 0.479 44 L N 0.016 121.294 121.223 0.091 0.000 2.072 44 L HA -0.084 4.256 4.340 0.000 0.000 0.205 44 L C 1.950 178.847 176.870 0.043 0.000 1.079 44 L CA 1.299 56.173 54.840 0.057 0.000 0.752 44 L CB -0.294 41.796 42.059 0.052 0.000 0.906 44 L HN -0.004 nan 8.230 nan 0.000 0.436 45 V N -0.751 119.204 119.914 0.068 0.000 2.270 45 V HA -0.315 3.806 4.120 0.000 0.000 0.245 45 V C 2.215 178.342 176.094 0.056 0.000 1.043 45 V CA 2.197 64.524 62.300 0.045 0.000 1.014 45 V CB -1.058 30.805 31.823 0.067 0.000 0.645 45 V HN 0.751 nan 8.190 nan 0.000 0.447 46 W N 1.500 122.761 121.300 -0.064 0.000 2.338 46 W HA -0.276 4.386 4.660 0.003 0.000 0.304 46 W C 2.665 179.151 176.519 -0.054 0.000 1.212 46 W CA 2.032 59.334 57.345 -0.071 0.000 1.264 46 W CB -0.202 29.219 29.460 -0.064 0.000 1.142 46 W HN 0.490 nan 8.180 nan 0.000 0.512 47 S N 0.238 115.805 115.700 -0.221 0.000 2.474 47 S HA -0.174 4.296 4.470 0.000 0.000 0.235 47 S C 1.623 176.068 174.600 -0.258 0.000 0.997 47 S CA 1.330 59.349 58.200 -0.301 0.000 0.949 47 S CB -0.731 62.408 63.200 -0.101 0.000 0.766 47 S HN 0.380 nan 8.310 nan 0.000 0.517 48 I N 1.734 122.181 120.570 -0.206 0.000 2.429 48 I HA -0.032 4.138 4.170 0.000 0.000 0.247 48 I C 2.490 178.456 176.117 -0.251 0.000 1.099 48 I CA 0.947 62.149 61.300 -0.163 0.000 1.422 48 I CB -0.319 37.610 38.000 -0.119 0.000 1.112 48 I HN 0.337 nan 8.210 nan 0.000 0.430 49 V N 0.143 119.814 119.914 -0.405 0.000 3.141 49 V HA -0.100 4.020 4.120 0.000 0.000 0.265 49 V C 2.387 178.282 176.094 -0.331 0.000 1.126 49 V CA 1.235 63.243 62.300 -0.486 0.000 1.141 49 V CB -1.168 30.409 31.823 -0.409 0.000 0.743 49 V HN 0.504 nan 8.190 nan 0.000 0.492 50 R N 0.093 120.232 120.500 -0.601 0.000 2.236 50 R HA 0.085 4.426 4.340 0.000 0.000 0.208 50 R C 0.897 177.087 176.300 -0.183 0.000 1.036 50 R CA 0.003 55.725 56.100 -0.629 0.000 1.001 50 R CB -0.307 29.308 30.300 -1.142 0.000 0.896 50 R HN 0.290 nan 8.270 nan 0.000 0.464 51 R N 1.733 122.173 120.500 -0.101 0.000 2.605 51 R HA -0.016 4.324 4.340 0.000 0.000 0.271 51 R C 0.245 176.604 176.300 0.098 0.000 1.418 51 R CA -0.217 55.894 56.100 0.018 0.000 1.102 51 R CB -0.545 29.752 30.300 -0.006 0.000 1.131 51 R HN 0.256 nan 8.270 nan 0.000 0.554 52 F N 2.743 122.703 119.950 0.017 0.000 2.234 52 F HA -0.180 4.351 4.527 0.007 0.000 0.299 52 F C 1.705 177.456 175.800 -0.082 0.000 1.087 52 F CA 1.770 59.779 58.000 0.017 0.000 1.340 52 F CB 0.292 39.361 39.000 0.115 0.000 1.031 52 F HN 0.450 nan 8.300 nan 0.000 0.500 53 D N -0.851 119.477 120.400 -0.120 0.000 2.347 53 D HA -0.101 4.539 4.640 0.000 0.000 0.215 53 D C 0.281 176.389 176.300 -0.320 0.000 0.976 53 D CA 0.627 54.389 54.000 -0.396 0.000 0.884 53 D CB -0.304 40.128 40.800 -0.613 0.000 0.915 53 D HN 0.193 nan 8.370 nan 0.000 0.526 54 K N 1.149 121.413 120.400 -0.228 0.000 3.022 54 K HA 0.222 4.542 4.320 0.000 0.000 0.178 54 K C -1.970 174.490 176.600 -0.233 0.000 1.089 54 K CA -1.481 54.684 56.287 -0.203 0.000 0.916 54 K CB 2.007 34.429 32.500 -0.129 0.000 1.159 54 K HN 0.064 nan 8.250 nan 0.000 0.592 55 P HA -0.185 nan 4.420 nan 0.000 0.221 55 P C 1.153 178.062 177.300 -0.651 0.000 1.150 55 P CA 0.948 63.693 63.100 -0.593 0.000 0.800 55 P CB 0.369 31.725 31.700 -0.574 0.000 0.787 56 Q N -0.072 119.486 119.800 -0.404 0.000 2.368 56 Q HA -0.106 4.234 4.340 0.000 0.000 0.210 56 Q C 1.318 177.144 176.000 -0.290 0.000 0.982 56 Q CA 1.579 57.187 55.803 -0.326 0.000 0.884 56 Q CB -1.967 26.639 28.738 -0.221 0.000 0.933 56 Q HN 0.137 nan 8.270 nan 0.000 0.460 57 T N 0.939 115.348 114.554 -0.242 0.000 2.881 57 T HA -0.129 4.221 4.350 0.000 0.000 0.270 57 T C 0.678 175.349 174.700 -0.049 0.000 1.068 57 T CA 1.595 63.631 62.100 -0.107 0.000 1.131 57 T CB -0.257 68.605 68.868 -0.009 0.000 0.871 57 T HN 0.765 nan 8.240 nan 0.000 0.479 58 Y N -0.925 119.280 120.300 -0.159 0.000 2.728 58 Y HA 0.598 5.152 4.550 0.008 0.000 0.256 58 Y C -0.115 175.656 175.900 -0.215 0.000 1.112 58 Y CA -1.271 56.731 58.100 -0.164 0.000 1.240 58 Y CB 0.162 38.560 38.460 -0.103 0.000 1.337 58 Y HN -0.140 nan 8.280 nan 0.000 0.559 59 K N 0.743 120.824 120.400 -0.531 0.000 2.281 59 K HA 0.384 4.704 4.320 0.000 0.000 0.242 59 K C -0.973 175.323 176.600 -0.506 0.000 0.971 59 K CA -1.027 54.982 56.287 -0.462 0.000 0.834 59 K CB 1.532 33.749 32.500 -0.470 0.000 1.181 59 K HN 0.129 nan 8.250 nan 0.000 0.435 60 H N 0.825 119.663 119.070 -0.388 0.000 2.483 60 H HA 0.225 4.777 4.556 -0.007 0.000 0.338 60 H C -0.202 174.792 175.328 -0.556 0.000 1.152 60 H CA -0.028 55.614 56.048 -0.676 0.000 1.264 60 H CB 0.646 29.680 29.762 -1.214 0.000 1.510 60 H HN 0.552 nan 8.280 nan 0.000 0.530 61 F N -0.745 119.239 119.950 0.056 0.000 2.852 61 F HA -0.180 4.335 4.527 -0.019 0.000 0.289 61 F C -0.251 175.525 175.800 -0.041 0.000 0.780 61 F CA -0.116 57.890 58.000 0.009 0.000 1.431 61 F CB -1.947 37.063 39.000 0.017 0.000 1.567 61 F HN 0.376 nan 8.300 nan 0.000 0.437 62 I N 0.754 121.344 120.570 0.033 0.000 2.337 62 I HA 0.139 4.309 4.170 0.000 0.000 0.285 62 I C 1.456 177.554 176.117 -0.032 0.000 1.041 62 I CA -0.499 60.782 61.300 -0.032 0.000 1.199 62 I CB 1.309 39.234 38.000 -0.125 0.000 1.370 62 I HN 0.205 nan 8.210 nan 0.000 0.470 63 K N 3.821 124.214 120.400 -0.012 0.000 1.978 63 K HA -0.115 4.206 4.320 0.000 0.000 0.214 63 K C 0.755 177.327 176.600 -0.046 0.000 1.049 63 K CA 1.434 57.709 56.287 -0.020 0.000 0.939 63 K CB 0.266 32.758 32.500 -0.013 0.000 0.721 63 K HN 0.777 nan 8.250 nan 0.000 0.441 64 S N -1.949 113.715 115.700 -0.060 0.000 2.579 64 S HA 0.416 4.886 4.470 0.000 0.000 0.272 64 S C -1.253 173.280 174.600 -0.111 0.000 1.141 64 S CA -1.210 56.942 58.200 -0.081 0.000 0.843 64 S CB 2.099 65.260 63.200 -0.065 0.000 1.122 64 S HN 0.290 nan 8.310 nan 0.000 0.468 65 C N 2.141 121.359 119.300 -0.137 0.000 2.442 65 C HA 0.799 5.259 4.460 0.000 0.000 0.335 65 C C -0.670 174.215 174.990 -0.174 0.000 1.134 65 C CA -0.044 58.866 59.018 -0.179 0.000 1.344 65 C CB 0.186 27.779 27.740 -0.245 0.000 1.956 65 C HN 0.891 nan 8.230 nan 0.000 0.438 66 S N 3.997 119.607 115.700 -0.150 0.000 2.498 66 S HA 0.556 5.026 4.470 0.000 0.000 0.317 66 S C 0.629 175.149 174.600 -0.134 0.000 1.090 66 S CA -0.449 57.675 58.200 -0.127 0.000 1.089 66 S CB 1.607 64.761 63.200 -0.076 0.000 0.997 66 S HN 0.920 nan 8.310 nan 0.000 0.470 67 V N 1.163 120.974 119.914 -0.173 0.000 3.793 67 V HA 0.648 4.768 4.120 0.000 0.000 0.191 67 V C -0.123 175.967 176.094 -0.008 0.000 1.187 67 V CA -0.026 62.194 62.300 -0.134 0.000 1.444 67 V CB -0.587 30.976 31.823 -0.434 0.000 1.591 67 V HN 0.920 nan 8.190 nan 0.000 0.465 68 E N -1.477 118.742 120.200 0.031 0.000 2.401 68 E HA 0.240 4.590 4.350 0.000 0.000 0.283 68 E C -0.192 176.488 176.600 0.133 0.000 1.053 68 E CA -0.543 55.913 56.400 0.092 0.000 0.842 68 E CB 1.199 30.979 29.700 0.134 0.000 1.222 68 E HN 0.356 nan 8.360 nan 0.000 0.429 69 Q N 0.491 120.342 119.800 0.085 0.000 2.291 69 Q HA -0.001 4.339 4.340 0.000 0.000 0.205 69 Q C 0.340 176.400 176.000 0.100 0.000 0.970 69 Q CA 1.037 56.886 55.803 0.075 0.000 0.876 69 Q CB -0.053 28.712 28.738 0.044 0.000 0.935 69 Q HN 0.359 nan 8.270 nan 0.000 0.455 70 N N 0.315 119.079 118.700 0.106 0.000 2.558 70 N HA 0.076 4.816 4.740 0.000 0.000 0.281 70 N C -1.181 174.397 175.510 0.114 0.000 1.219 70 N CA -0.130 52.973 53.050 0.088 0.000 0.942 70 N CB -0.023 38.494 38.487 0.051 0.000 1.241 70 N HN 0.136 nan 8.380 nan 0.000 0.511 71 F N 1.566 121.530 119.950 0.022 0.000 2.471 71 F HA 0.200 4.730 4.527 0.006 0.000 0.365 71 F C 0.233 176.051 175.800 0.029 0.000 1.095 71 F CA -0.366 57.654 58.000 0.033 0.000 1.174 71 F CB 0.513 39.539 39.000 0.043 0.000 1.105 71 F HN -0.043 nan 8.300 nan 0.000 0.535 72 E N 6.428 126.247 120.200 -0.635 0.000 2.195 72 E HA 0.264 4.615 4.350 0.000 0.000 0.271 72 E C -0.893 175.143 176.600 -0.942 0.000 0.923 72 E CA -1.219 54.818 56.400 -0.605 0.000 0.790 72 E CB 2.192 31.731 29.700 -0.267 0.000 1.155 72 E HN 0.757 nan 8.360 nan 0.000 0.402 73 M N 4.218 123.408 119.600 -0.682 0.000 2.206 73 M HA 0.256 4.736 4.480 0.000 0.000 0.353 73 M C -1.303 174.856 176.300 -0.234 0.000 1.242 73 M CA -0.043 54.974 55.300 -0.471 0.000 1.179 73 M CB 0.111 32.633 32.600 -0.129 0.000 1.374 73 M HN 0.188 nan 8.290 nan 0.000 0.427 74 R N 3.490 123.854 120.500 -0.227 0.000 2.584 74 R HA 0.402 4.742 4.340 0.000 0.000 0.276 74 R C -1.233 174.983 176.300 -0.140 0.000 1.046 74 R CA -0.878 55.133 56.100 -0.148 0.000 0.906 74 R CB 1.728 31.948 30.300 -0.132 0.000 1.215 74 R HN 0.546 nan 8.270 nan 0.000 0.449 75 V N 2.026 121.876 119.914 -0.106 0.000 2.790 75 V HA 0.044 4.165 4.120 0.000 0.000 0.304 75 V C 1.617 177.666 176.094 -0.074 0.000 1.142 75 V CA 2.237 64.481 62.300 -0.094 0.000 1.282 75 V CB 0.422 32.218 31.823 -0.046 0.000 0.877 75 V HN 1.116 nan 8.190 nan 0.000 0.504 76 G N 2.401 111.161 108.800 -0.066 0.000 2.259 76 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 76 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 76 G C 0.460 175.360 174.900 -0.000 0.000 1.001 76 G CA 0.042 45.130 45.100 -0.020 0.000 0.627 76 G HN 1.488 nan 8.290 nan 0.000 0.501 77 C N 2.195 121.474 119.300 -0.034 0.000 2.657 77 C HA 0.848 5.308 4.460 0.000 0.000 0.404 77 C C 1.124 176.216 174.990 0.171 0.000 1.291 77 C CA 0.586 59.641 59.018 0.061 0.000 2.218 77 C CB 0.491 28.265 27.740 0.056 0.000 2.687 77 C HN 1.326 nan 8.230 nan 0.000 0.634 78 T N 0.286 115.015 114.554 0.292 0.000 2.905 78 T HA 0.868 5.218 4.350 0.000 0.000 0.283 78 T C -0.661 174.278 174.700 0.398 0.000 1.031 78 T CA -0.839 61.479 62.100 0.362 0.000 1.002 78 T CB 1.402 70.401 68.868 0.218 0.000 1.200 78 T HN 1.229 nan 8.240 nan 0.000 0.560 79 R N 0.097 120.737 120.500 0.234 0.000 2.643 79 R HA 0.665 5.005 4.340 0.000 0.000 0.269 79 R C -2.268 174.011 176.300 -0.036 0.000 1.037 79 R CA -0.826 55.274 56.100 -0.001 0.000 0.894 79 R CB 1.299 31.405 30.300 -0.323 0.000 1.238 79 R HN 0.594 nan 8.270 nan 0.000 0.459 80 D N 1.380 121.736 120.400 -0.073 0.000 2.408 80 D HA 0.419 5.059 4.640 0.000 0.000 0.243 80 D C -1.147 175.098 176.300 -0.092 0.000 1.075 80 D CA -0.433 53.536 54.000 -0.052 0.000 0.832 80 D CB 2.326 43.110 40.800 -0.026 0.000 1.162 80 D HN 0.311 nan 8.370 nan 0.000 0.515 81 V N 3.634 123.500 119.914 -0.080 0.000 2.487 81 V HA 0.483 4.603 4.120 0.000 0.000 0.298 81 V C -0.126 175.936 176.094 -0.052 0.000 1.028 81 V CA -0.767 61.474 62.300 -0.098 0.000 0.860 81 V CB 1.585 33.326 31.823 -0.137 0.000 0.991 81 V HN 0.484 nan 8.190 nan 0.000 0.427 82 I N 4.246 124.786 120.570 -0.051 0.000 2.404 82 I HA 0.459 4.630 4.170 0.000 0.000 0.293 82 I C -0.196 175.910 176.117 -0.018 0.000 0.992 82 I CA -0.855 60.429 61.300 -0.026 0.000 1.149 82 I CB 2.104 40.089 38.000 -0.026 0.000 1.315 82 I HN 0.321 nan 8.210 nan 0.000 0.446 83 V N 6.639 126.552 119.914 -0.001 0.000 2.732 83 V HA 0.171 4.291 4.120 0.000 0.000 0.297 83 V C 0.613 176.719 176.094 0.020 0.000 1.060 83 V CA -0.511 61.799 62.300 0.018 0.000 1.038 83 V CB 1.484 33.318 31.823 0.017 0.000 1.003 83 V HN 0.473 nan 8.190 nan 0.000 0.481 84 I N 2.706 123.309 120.570 0.056 0.000 3.366 84 I HA -0.081 4.090 4.170 0.000 0.000 0.283 84 I C 0.957 177.082 176.117 0.013 0.000 1.290 84 I CA 1.241 62.574 61.300 0.055 0.000 1.353 84 I CB 0.712 38.792 38.000 0.133 0.000 1.343 84 I HN 0.789 nan 8.210 nan 0.000 0.607 85 S N 2.742 118.445 115.700 0.005 0.000 2.499 85 S HA 0.622 5.092 4.470 0.000 0.000 0.279 85 S C 0.461 175.043 174.600 -0.029 0.000 1.219 85 S CA 0.224 58.414 58.200 -0.016 0.000 1.062 85 S CB 0.609 63.802 63.200 -0.012 0.000 0.978 85 S HN 1.091 nan 8.310 nan 0.000 0.489 86 G N 3.482 112.248 108.800 -0.056 0.000 2.672 86 G HA2 -0.058 3.902 3.960 0.000 0.000 0.197 86 G HA3 -0.058 3.902 3.960 0.000 0.000 0.197 86 G C -0.440 174.386 174.900 -0.123 0.000 0.995 86 G CA -0.409 44.644 45.100 -0.077 0.000 0.754 86 G HN 0.660 nan 8.290 nan 0.000 0.505 87 L N 1.657 122.802 121.223 -0.129 0.000 2.329 87 L HA 0.553 4.893 4.340 0.000 0.000 0.279 87 L C 1.614 178.407 176.870 -0.128 0.000 1.014 87 L CA -0.725 54.018 54.840 -0.163 0.000 0.814 87 L CB 1.806 43.769 42.059 -0.160 0.000 1.257 87 L HN 0.079 nan 8.230 nan 0.000 0.424 88 S N 1.945 117.545 115.700 -0.166 0.000 2.380 88 S HA -0.116 4.354 4.470 0.000 0.000 0.217 88 S C 1.027 175.586 174.600 -0.067 0.000 1.036 88 S CA 1.094 59.221 58.200 -0.122 0.000 1.050 88 S CB -0.201 62.905 63.200 -0.157 0.000 1.016 88 S HN 0.776 nan 8.310 nan 0.000 0.419 89 A N 1.982 124.772 122.820 -0.049 0.000 2.583 89 A HA 0.064 4.385 4.320 0.000 0.000 0.231 89 A C 1.066 178.665 177.584 0.026 0.000 1.065 89 A CA 0.182 52.242 52.037 0.039 0.000 0.760 89 A CB -0.033 19.015 19.000 0.080 0.000 1.001 89 A HN 0.481 nan 8.150 nan 0.000 0.509 90 N N -1.107 117.624 118.700 0.053 0.000 2.684 90 N HA 0.132 4.872 4.740 0.000 0.000 0.220 90 N C 0.418 175.948 175.510 0.032 0.000 1.037 90 N CA 1.597 54.661 53.050 0.023 0.000 0.975 90 N CB 0.274 38.765 38.487 0.006 0.000 1.426 90 N HN 0.949 nan 8.380 nan 0.000 0.450 91 T N -1.449 113.139 114.554 0.057 0.000 2.896 91 T HA 0.712 5.062 4.350 0.000 0.000 0.297 91 T C -0.803 173.965 174.700 0.114 0.000 1.108 91 T CA -0.732 61.398 62.100 0.050 0.000 1.004 91 T CB 2.192 71.073 68.868 0.022 0.000 1.159 91 T HN 0.112 nan 8.240 nan 0.000 0.499 92 S N 0.418 116.172 115.700 0.090 0.000 2.536 92 S HA 0.659 5.129 4.470 0.000 0.000 0.271 92 S C -0.969 173.692 174.600 0.101 0.000 1.134 92 S CA -0.735 57.555 58.200 0.150 0.000 0.897 92 S CB 1.787 65.049 63.200 0.102 0.000 1.094 92 S HN 0.891 nan 8.310 nan 0.000 0.473 93 T N 3.092 117.732 114.554 0.145 0.000 2.771 93 T HA 0.551 4.901 4.350 0.000 0.000 0.281 93 T C -0.844 173.969 174.700 0.187 0.000 0.982 93 T CA -0.544 61.634 62.100 0.129 0.000 0.978 93 T CB 0.905 69.841 68.868 0.114 0.000 0.930 93 T HN 0.723 nan 8.240 nan 0.000 0.447 94 E N 2.032 122.351 120.200 0.198 0.000 2.272 94 E HA 0.502 4.852 4.350 0.000 0.000 0.269 94 E C -0.479 176.388 176.600 0.446 0.000 0.877 94 E CA -0.986 55.611 56.400 0.330 0.000 0.755 94 E CB 2.626 32.447 29.700 0.203 0.000 1.192 94 E HN 0.415 nan 8.360 nan 0.000 0.422 95 R N 2.817 123.596 120.500 0.465 0.000 2.740 95 R HA 0.397 4.737 4.340 0.000 0.000 0.282 95 R C -1.270 175.173 176.300 0.239 0.000 0.969 95 R CA -0.877 55.425 56.100 0.337 0.000 0.918 95 R CB 1.106 31.527 30.300 0.202 0.000 1.175 95 R HN 0.413 nan 8.270 nan 0.000 0.464 96 L N 3.897 125.026 121.223 -0.156 0.000 2.315 96 L HA 0.209 4.549 4.340 0.000 0.000 0.283 96 L C -0.098 176.721 176.870 -0.085 0.000 1.089 96 L CA 0.562 55.184 54.840 -0.362 0.000 0.833 96 L CB 1.025 42.574 42.059 -0.849 0.000 1.170 96 L HN 0.763 nan 8.230 nan 0.000 0.442 97 D N 4.349 124.762 120.400 0.023 0.000 2.323 97 D HA 0.201 4.841 4.640 0.000 0.000 0.218 97 D C 0.186 176.499 176.300 0.022 0.000 0.973 97 D CA 0.925 54.949 54.000 0.039 0.000 0.890 97 D CB 0.709 41.553 40.800 0.072 0.000 1.011 97 D HN 0.487 nan 8.370 nan 0.000 0.499 98 I N 0.066 120.651 120.570 0.026 0.000 2.692 98 I HA 0.383 4.553 4.170 0.000 0.000 0.293 98 I C -2.186 173.947 176.117 0.027 0.000 1.200 98 I CA -0.935 60.378 61.300 0.022 0.000 1.036 98 I CB 2.318 40.334 38.000 0.027 0.000 1.258 98 I HN -0.279 nan 8.210 nan 0.000 0.421 99 L N 6.861 128.100 121.223 0.027 0.000 2.482 99 L HA 0.621 4.962 4.340 0.000 0.000 0.269 99 L C -1.906 175.007 176.870 0.071 0.000 0.967 99 L CA 0.111 54.997 54.840 0.077 0.000 0.851 99 L CB 1.600 43.691 42.059 0.053 0.000 1.242 99 L HN 0.622 nan 8.230 nan 0.000 0.404 100 D N 2.288 122.736 120.400 0.081 0.000 2.386 100 D HA 0.308 4.948 4.640 0.000 0.000 0.247 100 D C -0.132 176.130 176.300 -0.062 0.000 1.336 100 D CA -0.158 53.838 54.000 -0.007 0.000 0.976 100 D CB 1.278 42.016 40.800 -0.102 0.000 1.257 100 D HN 0.488 nan 8.370 nan 0.000 0.570 101 D N 2.043 122.488 120.400 0.076 0.000 2.363 101 D HA -0.076 4.565 4.640 0.000 0.000 0.220 101 D C 1.180 177.386 176.300 -0.157 0.000 0.994 101 D CA 0.470 54.536 54.000 0.111 0.000 0.890 101 D CB 0.649 41.619 40.800 0.283 0.000 0.906 101 D HN 0.446 nan 8.370 nan 0.000 0.530 102 E N 0.277 120.384 120.200 -0.155 0.000 2.166 102 E HA 0.062 4.412 4.350 0.000 0.000 0.192 102 E C 1.457 177.919 176.600 -0.229 0.000 0.967 102 E CA 0.598 56.906 56.400 -0.153 0.000 0.840 102 E CB 0.353 30.007 29.700 -0.076 0.000 0.795 102 E HN -0.036 nan 8.360 nan 0.000 0.470 103 R N 0.243 120.575 120.500 -0.279 0.000 2.397 103 R HA 0.289 4.629 4.340 0.000 0.000 0.241 103 R C -0.235 175.736 176.300 -0.548 0.000 0.914 103 R CA -0.090 55.831 56.100 -0.298 0.000 1.071 103 R CB 0.319 30.529 30.300 -0.150 0.000 1.116 103 R HN 0.047 nan 8.270 nan 0.000 0.524 104 R N 0.534 120.519 120.500 -0.858 0.000 3.152 104 R HA -0.119 4.221 4.340 0.000 0.000 0.252 104 R C -0.810 174.833 176.300 -1.095 0.000 0.930 104 R CA 0.535 55.647 56.100 -1.647 0.000 0.642 104 R CB -1.970 27.490 30.300 -1.399 0.000 1.205 104 R HN 0.065 nan 8.270 nan 0.000 0.452 105 V N 0.036 119.529 119.914 -0.701 0.000 2.760 105 V HA 0.778 4.898 4.120 0.000 0.000 0.309 105 V C -0.448 175.629 176.094 -0.027 0.000 1.077 105 V CA 0.083 62.140 62.300 -0.405 0.000 0.910 105 V CB 2.508 33.786 31.823 -0.908 0.000 1.008 105 V HN 0.424 nan 8.190 nan 0.000 0.424 106 T N 3.483 118.092 114.554 0.092 0.000 2.843 106 T HA 0.911 5.261 4.350 0.000 0.000 0.302 106 T C -0.544 174.253 174.700 0.162 0.000 1.232 106 T CA 0.146 62.352 62.100 0.176 0.000 1.009 106 T CB 1.701 70.741 68.868 0.286 0.000 1.254 106 T HN 1.697 nan 8.240 nan 0.000 0.504 107 G N 1.278 110.204 108.800 0.209 0.000 2.547 107 G HA2 0.628 4.588 3.960 0.000 0.000 0.291 107 G HA3 0.628 4.588 3.960 0.000 0.000 0.291 107 G C -1.833 173.270 174.900 0.337 0.000 1.471 107 G CA -0.383 44.863 45.100 0.243 0.000 0.798 107 G HN 1.128 nan 8.290 nan 0.000 0.504 108 F N -0.532 119.543 119.950 0.210 0.000 2.686 108 F HA 0.886 5.414 4.527 0.003 0.000 0.311 108 F C -0.529 175.410 175.800 0.232 0.000 1.128 108 F CA -0.854 57.294 58.000 0.246 0.000 0.946 108 F CB 1.844 41.099 39.000 0.424 0.000 1.336 108 F HN 1.013 nan 8.300 nan 0.000 0.457 109 S N 1.361 117.201 115.700 0.233 0.000 2.540 109 S HA 0.751 5.221 4.470 0.000 0.000 0.275 109 S C -1.241 173.560 174.600 0.336 0.000 1.123 109 S CA -0.767 57.501 58.200 0.113 0.000 0.907 109 S CB 1.552 64.808 63.200 0.093 0.000 1.081 109 S HN 0.814 nan 8.310 nan 0.000 0.476 110 I N 2.587 123.353 120.570 0.328 0.000 2.395 110 I HA 0.298 4.468 4.170 0.000 0.000 0.289 110 I C 0.877 177.142 176.117 0.246 0.000 1.023 110 I CA -0.595 60.900 61.300 0.325 0.000 1.350 110 I CB 1.029 39.198 38.000 0.281 0.000 1.409 110 I HN 0.807 nan 8.210 nan 0.000 0.507 111 I N 2.121 122.827 120.570 0.227 0.000 4.154 111 I HA 0.596 4.766 4.170 0.000 0.000 0.334 111 I C 0.619 176.826 176.117 0.149 0.000 1.371 111 I CA -0.189 61.214 61.300 0.172 0.000 1.110 111 I CB 0.270 38.360 38.000 0.150 0.000 1.085 111 I HN 0.574 nan 8.210 nan 0.000 0.398 112 G N -0.057 108.850 108.800 0.178 0.000 2.506 112 G HA2 0.620 4.580 3.960 0.000 0.000 0.292 112 G HA3 0.620 4.580 3.960 0.000 0.000 0.292 112 G C -0.886 174.116 174.900 0.170 0.000 1.425 112 G CA -0.220 44.953 45.100 0.121 0.000 0.788 112 G HN 0.558 nan 8.290 nan 0.000 0.490 113 G N -1.089 107.699 108.800 -0.021 0.000 2.359 113 G HA2 0.386 4.347 3.960 0.000 0.000 0.314 113 G HA3 0.386 4.347 3.960 0.000 0.000 0.314 113 G C -1.093 173.523 174.900 -0.473 0.000 1.364 113 G CA -0.531 44.521 45.100 -0.080 0.000 0.978 113 G HN 0.587 nan 8.290 nan 0.000 0.615 114 E N 1.098 121.134 120.200 -0.274 0.000 2.464 114 E HA 0.323 4.673 4.350 0.000 0.000 0.260 114 E C 0.368 176.862 176.600 -0.176 0.000 1.318 114 E CA 0.072 56.338 56.400 -0.223 0.000 1.571 114 E CB 0.101 29.760 29.700 -0.069 0.000 1.525 114 E HN 0.700 nan 8.360 nan 0.000 0.449 115 H N -2.916 116.152 119.070 -0.003 0.000 3.393 115 H HA 0.518 5.073 4.556 -0.002 0.000 0.302 115 H C 0.712 176.039 175.328 -0.001 0.000 1.650 115 H CA -0.856 55.185 56.048 -0.011 0.000 1.208 115 H CB 0.829 30.586 29.762 -0.009 0.000 1.770 115 H HN -0.141 nan 8.280 nan 0.000 0.662 116 R N -0.693 119.975 120.500 0.280 0.000 2.279 116 R HA 0.339 4.680 4.340 0.000 0.000 0.195 116 R C 0.169 176.580 176.300 0.185 0.000 0.905 116 R CA -0.078 56.123 56.100 0.169 0.000 1.044 116 R CB 0.429 30.774 30.300 0.075 0.000 1.056 116 R HN 0.324 nan 8.270 nan 0.000 0.535 117 L N 3.770 125.081 121.223 0.146 0.000 2.449 117 L HA 0.027 4.367 4.340 0.000 0.000 0.266 117 L C 0.283 177.248 176.870 0.157 0.000 1.321 117 L CA 0.004 54.887 54.840 0.071 0.000 1.194 117 L CB -0.668 41.309 42.059 -0.135 0.000 1.384 117 L HN 0.154 nan 8.230 nan 0.000 0.438 118 T N -1.542 113.118 114.554 0.177 0.000 2.869 118 T HA 0.173 4.523 4.350 0.000 0.000 0.295 118 T C 0.905 175.697 174.700 0.153 0.000 0.987 118 T CA -0.660 61.546 62.100 0.176 0.000 1.109 118 T CB 1.062 70.009 68.868 0.132 0.000 0.932 118 T HN 0.561 nan 8.240 nan 0.000 0.518 119 N N -0.038 118.754 118.700 0.154 0.000 2.776 119 N HA -0.198 4.542 4.740 0.000 0.000 0.249 119 N C -0.722 174.853 175.510 0.108 0.000 1.111 119 N CA 0.491 53.610 53.050 0.115 0.000 0.711 119 N CB -1.949 36.583 38.487 0.076 0.000 1.065 119 N HN 0.898 nan 8.380 nan 0.000 0.556 120 Y N 1.490 121.807 120.300 0.028 0.000 2.465 120 Y HA 0.239 4.791 4.550 0.004 0.000 0.331 120 Y C 0.625 176.492 175.900 -0.055 0.000 1.102 120 Y CA 0.510 58.603 58.100 -0.011 0.000 1.358 120 Y CB 0.537 38.976 38.460 -0.035 0.000 1.213 120 Y HN 0.041 nan 8.280 nan 0.000 0.525 121 K N 4.025 124.087 120.400 -0.564 0.000 2.469 121 K HA 0.610 4.930 4.320 0.000 0.000 0.254 121 K C -1.680 174.588 176.600 -0.555 0.000 0.939 121 K CA -0.714 55.321 56.287 -0.420 0.000 0.812 121 K CB 1.926 34.337 32.500 -0.148 0.000 1.301 121 K HN 0.604 nan 8.250 nan 0.000 0.433 122 S N 1.716 117.183 115.700 -0.389 0.000 2.556 122 S HA 0.694 5.165 4.470 0.000 0.000 0.271 122 S C -1.858 172.769 174.600 0.045 0.000 1.135 122 S CA -0.575 57.529 58.200 -0.161 0.000 0.858 122 S CB 1.741 64.806 63.200 -0.225 0.000 1.114 122 S HN 0.300 nan 8.310 nan 0.000 0.468 123 V N 2.505 122.534 119.914 0.192 0.000 2.888 123 V HA 0.686 4.806 4.120 0.000 0.000 0.309 123 V C -0.701 175.544 176.094 0.253 0.000 1.114 123 V CA -0.545 61.838 62.300 0.139 0.000 0.940 123 V CB 2.348 34.130 31.823 -0.067 0.000 1.021 123 V HN 0.921 nan 8.190 nan 0.000 0.426 124 T N 2.519 117.206 114.554 0.221 0.000 2.886 124 T HA 0.716 5.067 4.350 0.000 0.000 0.292 124 T C -0.448 174.373 174.700 0.202 0.000 1.012 124 T CA -0.579 61.697 62.100 0.294 0.000 0.982 124 T CB 1.822 70.848 68.868 0.263 0.000 1.018 124 T HN 0.932 nan 8.240 nan 0.000 0.451 125 T N -0.565 114.138 114.554 0.248 0.000 2.893 125 T HA 0.719 5.069 4.350 0.000 0.000 0.293 125 T C -0.690 173.928 174.700 -0.136 0.000 1.027 125 T CA -0.779 61.333 62.100 0.020 0.000 0.988 125 T CB 1.269 70.213 68.868 0.126 0.000 1.043 125 T HN 0.314 nan 8.240 nan 0.000 0.461 126 V N 4.095 123.798 119.914 -0.352 0.000 2.370 126 V HA 0.459 4.579 4.120 0.000 0.000 0.283 126 V C -0.286 175.506 176.094 -0.503 0.000 1.023 126 V CA -0.695 61.451 62.300 -0.256 0.000 0.857 126 V CB 0.657 32.451 31.823 -0.048 0.000 0.985 126 V HN 0.905 nan 8.190 nan 0.000 0.443 127 H N 3.857 122.976 119.070 0.082 0.000 2.572 127 H HA 0.530 5.086 4.556 0.000 0.000 0.359 127 H C -0.358 175.051 175.328 0.136 0.000 1.134 127 H CA -0.768 55.339 56.048 0.098 0.000 1.187 127 H CB 2.452 32.351 29.762 0.229 0.000 1.597 127 H HN 0.534 nan 8.280 nan 0.000 0.524 128 R N 1.696 122.233 120.500 0.061 0.000 2.457 128 R HA 0.387 4.727 4.340 0.000 0.000 0.284 128 R C -1.449 174.664 176.300 -0.313 0.000 1.024 128 R CA -0.391 55.661 56.100 -0.081 0.000 1.025 128 R CB 0.565 30.767 30.300 -0.163 0.000 1.063 128 R HN 0.364 nan 8.270 nan 0.000 0.493 129 F N 1.852 121.427 119.950 -0.624 0.000 2.915 129 F HA 0.246 4.773 4.527 0.000 0.000 0.350 129 F C -0.736 174.371 175.800 -1.156 0.000 1.248 129 F CA -0.619 56.766 58.000 -1.024 0.000 1.084 129 F CB 1.934 39.879 39.000 -1.760 0.000 1.391 129 F HN 0.455 nan 8.300 nan 0.000 0.548 130 E N 3.774 123.688 120.200 -0.477 0.000 2.175 130 E HA 0.520 4.870 4.350 0.000 0.000 0.278 130 E C -0.397 176.173 176.600 -0.050 0.000 0.969 130 E CA -0.667 55.609 56.400 -0.208 0.000 0.796 130 E CB 2.623 32.259 29.700 -0.107 0.000 1.104 130 E HN 0.528 nan 8.360 nan 0.000 0.395 131 K N 1.763 122.292 120.400 0.215 0.000 1.956 131 K HA 0.237 4.557 4.320 0.000 0.000 0.245 131 K C -0.766 175.972 176.600 0.230 0.000 1.015 131 K CA -0.715 55.768 56.287 0.327 0.000 0.864 131 K CB 1.036 33.925 32.500 0.649 0.000 1.570 131 K HN 0.326 nan 8.250 nan 0.000 0.577 132 E N 2.094 122.410 120.200 0.193 0.000 2.603 132 E HA -0.116 4.234 4.350 0.000 0.000 0.242 132 E C -0.347 176.328 176.600 0.126 0.000 1.083 132 E CA 0.346 56.818 56.400 0.119 0.000 0.950 132 E CB -0.127 29.629 29.700 0.094 0.000 0.952 132 E HN 0.524 nan 8.360 nan 0.000 0.498 133 N N 1.646 120.407 118.700 0.101 0.000 1.861 133 N HA -0.263 4.477 4.740 0.000 0.000 0.216 133 N C 0.060 175.641 175.510 0.118 0.000 0.784 133 N CA 1.812 54.914 53.050 0.088 0.000 4.053 133 N CB -0.789 37.741 38.487 0.071 0.000 0.716 133 N HN 0.435 nan 8.380 nan 0.000 0.274 134 R N 0.953 121.557 120.500 0.174 0.000 2.707 134 R HA 0.521 4.862 4.340 0.000 0.000 0.270 134 R C 0.173 176.654 176.300 0.301 0.000 1.083 134 R CA 0.184 56.426 56.100 0.237 0.000 1.182 134 R CB 0.473 30.936 30.300 0.272 0.000 1.084 134 R HN 0.276 nan 8.270 nan 0.000 0.528 135 I N 1.681 122.442 120.570 0.318 0.000 2.540 135 I HA 0.198 4.368 4.170 0.000 0.000 0.280 135 I C -0.756 175.546 176.117 0.308 0.000 1.083 135 I CA -0.405 61.021 61.300 0.211 0.000 1.080 135 I CB 0.745 38.807 38.000 0.105 0.000 1.205 135 I HN 0.657 nan 8.210 nan 0.000 0.459 136 W N 4.671 126.058 121.300 0.144 0.000 3.139 136 W HA 0.866 5.525 4.660 -0.001 0.000 0.399 136 W C -0.993 175.603 176.519 0.129 0.000 1.484 136 W CA -0.706 56.708 57.345 0.116 0.000 1.287 136 W CB 0.380 29.884 29.460 0.074 0.000 1.948 136 W HN 0.100 nan 8.180 nan 0.000 0.668 137 T N 1.088 115.820 114.554 0.298 0.000 2.912 137 T HA 0.481 4.831 4.350 0.000 0.000 0.299 137 T C -1.530 173.273 174.700 0.170 0.000 1.052 137 T CA -0.564 61.633 62.100 0.163 0.000 0.996 137 T CB 1.768 70.713 68.868 0.128 0.000 1.070 137 T HN 0.360 nan 8.240 nan 0.000 0.465 138 V N 3.325 123.336 119.914 0.161 0.000 2.409 138 V HA 0.516 4.637 4.120 0.000 0.000 0.291 138 V C -0.238 175.997 176.094 0.236 0.000 1.020 138 V CA -0.655 61.713 62.300 0.113 0.000 0.848 138 V CB 1.733 33.518 31.823 -0.063 0.000 0.990 138 V HN 0.726 nan 8.190 nan 0.000 0.430 139 V N 6.598 126.611 119.914 0.164 0.000 2.532 139 V HA 0.534 4.654 4.120 0.000 0.000 0.295 139 V C -0.206 175.998 176.094 0.183 0.000 1.041 139 V CA -0.566 61.844 62.300 0.182 0.000 0.926 139 V CB 1.830 33.721 31.823 0.113 0.000 0.992 139 V HN 0.620 nan 8.190 nan 0.000 0.457 140 L N 3.975 125.328 121.223 0.216 0.000 2.356 140 L HA 0.626 4.966 4.340 0.000 0.000 0.277 140 L C -0.315 176.680 176.870 0.208 0.000 0.996 140 L CA -0.249 54.658 54.840 0.111 0.000 0.822 140 L CB 1.955 43.955 42.059 -0.098 0.000 1.256 140 L HN 0.672 nan 8.230 nan 0.000 0.413 141 E N 2.370 122.708 120.200 0.229 0.000 2.218 141 E HA 0.469 4.819 4.350 0.000 0.000 0.263 141 E C -1.139 175.695 176.600 0.389 0.000 0.879 141 E CA -0.389 56.224 56.400 0.355 0.000 0.762 141 E CB 1.809 31.709 29.700 0.334 0.000 1.166 141 E HN 0.623 nan 8.360 nan 0.000 0.415 142 S N 2.974 118.968 115.700 0.490 0.000 2.648 142 S HA 0.750 5.221 4.470 0.000 0.000 0.305 142 S C -0.880 173.940 174.600 0.366 0.000 1.094 142 S CA -0.657 57.791 58.200 0.414 0.000 0.983 142 S CB 1.088 64.629 63.200 0.568 0.000 1.101 142 S HN 0.542 nan 8.310 nan 0.000 0.514 143 Y N -1.920 118.397 120.300 0.029 0.000 2.609 143 Y HA 0.811 5.363 4.550 0.004 0.000 0.336 143 Y C -1.599 173.935 175.900 -0.610 0.000 1.129 143 Y CA -1.432 56.466 58.100 -0.338 0.000 1.040 143 Y CB 0.886 39.149 38.460 -0.329 0.000 1.310 143 Y HN 0.697 nan 8.280 nan 0.000 0.460 144 V N 3.130 122.668 119.914 -0.627 0.000 2.735 144 V HA 0.897 5.017 4.120 0.000 0.000 0.310 144 V C -1.619 174.345 176.094 -0.215 0.000 1.061 144 V CA -0.624 61.363 62.300 -0.523 0.000 0.913 144 V CB 1.706 33.105 31.823 -0.706 0.000 1.005 144 V HN 1.003 nan 8.190 nan 0.000 0.428 145 V N 4.520 124.416 119.914 -0.030 0.000 3.087 145 V HA 0.584 4.704 4.120 0.000 0.000 0.306 145 V C -1.245 174.890 176.094 0.068 0.000 1.187 145 V CA -0.660 61.690 62.300 0.083 0.000 0.999 145 V CB 2.666 34.642 31.823 0.256 0.000 1.049 145 V HN 1.016 nan 8.190 nan 0.000 0.431 146 D N 4.905 125.352 120.400 0.079 0.000 2.389 146 D HA 0.465 5.105 4.640 0.000 0.000 0.247 146 D C -0.147 176.198 176.300 0.075 0.000 1.128 146 D CA 0.227 54.266 54.000 0.065 0.000 0.884 146 D CB 0.749 41.589 40.800 0.067 0.000 1.194 146 D HN 0.309 nan 8.370 nan 0.000 0.441 147 M N 2.295 121.930 119.600 0.059 0.000 2.508 147 M HA 0.502 4.982 4.480 0.000 0.000 0.327 147 M C -2.139 174.189 176.300 0.047 0.000 1.160 147 M CA -1.844 53.492 55.300 0.059 0.000 0.980 147 M CB 0.981 33.613 32.600 0.055 0.000 1.693 147 M HN 0.147 nan 8.290 nan 0.000 0.452 156 T N -1.460 113.134 114.554 0.067 0.000 3.067 156 T HA 0.026 4.376 4.350 0.000 0.000 0.261 156 T C 1.700 176.490 174.700 0.150 0.000 1.110 156 T CA 0.584 62.742 62.100 0.098 0.000 1.113 156 T CB 0.440 69.351 68.868 0.072 0.000 0.917 156 T HN -0.010 nan 8.240 nan 0.000 0.499 157 R N 0.125 120.711 120.500 0.145 0.000 2.148 157 R HA 0.140 4.480 4.340 0.000 0.000 0.223 157 R C 2.356 178.768 176.300 0.186 0.000 1.088 157 R CA 0.940 57.151 56.100 0.185 0.000 0.985 157 R CB -0.400 30.005 30.300 0.175 0.000 0.880 157 R HN 0.498 nan 8.270 nan 0.000 0.451 158 M N -0.305 119.391 119.600 0.160 0.000 2.117 158 M HA -0.186 4.294 4.480 0.000 0.000 0.262 158 M C 1.791 178.186 176.300 0.159 0.000 1.065 158 M CA 1.712 57.101 55.300 0.150 0.000 1.114 158 M CB -0.212 32.465 32.600 0.128 0.000 1.361 158 M HN 0.158 nan 8.290 nan 0.000 0.408 159 F N 0.479 120.439 119.950 0.017 0.000 2.206 159 F HA 0.023 4.547 4.527 -0.006 0.000 0.298 159 F C 2.141 177.918 175.800 -0.038 0.000 1.090 159 F CA 1.322 59.312 58.000 -0.017 0.000 1.323 159 F CB -0.499 38.476 39.000 -0.042 0.000 1.028 159 F HN 0.149 nan 8.300 nan 0.000 0.492 160 A N -0.423 122.369 122.820 -0.047 0.000 1.930 160 A HA -0.205 4.115 4.320 0.000 0.000 0.217 160 A C 1.860 179.298 177.584 -0.243 0.000 1.175 160 A CA 1.996 53.887 52.037 -0.243 0.000 0.627 160 A CB -1.116 17.754 19.000 -0.217 0.000 0.815 160 A HN 0.469 nan 8.150 nan 0.000 0.443 161 D N -1.307 119.080 120.400 -0.023 0.000 2.149 161 D HA -0.075 4.565 4.640 0.000 0.000 0.201 161 D C 1.923 178.187 176.300 -0.060 0.000 0.972 161 D CA 1.672 55.727 54.000 0.092 0.000 0.835 161 D CB 0.071 41.019 40.800 0.248 0.000 0.966 161 D HN 0.376 nan 8.370 nan 0.000 0.476 162 T N -0.828 113.673 114.554 -0.088 0.000 2.821 162 T HA -0.090 4.260 4.350 0.000 0.000 0.267 162 T C 2.033 176.637 174.700 -0.160 0.000 1.046 162 T CA 0.699 62.736 62.100 -0.104 0.000 1.139 162 T CB -0.182 68.635 68.868 -0.085 0.000 0.871 162 T HN -0.020 nan 8.240 nan 0.000 0.454 163 V N 1.130 120.877 119.914 -0.278 0.000 2.307 163 V HA -0.130 3.990 4.120 0.000 0.000 0.245 163 V C 2.667 178.690 176.094 -0.118 0.000 1.045 163 V CA 1.220 63.382 62.300 -0.229 0.000 1.024 163 V CB -0.699 30.896 31.823 -0.379 0.000 0.651 163 V HN 0.283 nan 8.190 nan 0.000 0.449 164 V N -0.250 119.583 119.914 -0.136 0.000 2.332 164 V HA -0.320 3.800 4.120 0.000 0.000 0.248 164 V C 2.492 178.537 176.094 -0.081 0.000 1.055 164 V CA 2.169 64.432 62.300 -0.061 0.000 1.038 164 V CB -0.662 31.149 31.823 -0.021 0.000 0.651 164 V HN 0.541 nan 8.190 nan 0.000 0.450 165 K N -0.512 119.785 120.400 -0.171 0.000 2.026 165 K HA -0.125 4.195 4.320 0.000 0.000 0.208 165 K C 2.117 178.701 176.600 -0.028 0.000 1.048 165 K CA 1.423 57.632 56.287 -0.130 0.000 0.929 165 K CB -0.339 32.080 32.500 -0.135 0.000 0.713 165 K HN 0.350 nan 8.250 nan 0.000 0.439 166 L N 1.312 122.524 121.223 -0.018 0.000 1.989 166 L HA -0.263 4.077 4.340 0.000 0.000 0.211 166 L C 2.054 178.995 176.870 0.118 0.000 1.071 166 L CA 1.197 56.058 54.840 0.036 0.000 0.749 166 L CB -0.668 41.387 42.059 -0.008 0.000 0.890 166 L HN 0.215 nan 8.230 nan 0.000 0.431 167 N N 0.161 118.915 118.700 0.091 0.000 2.104 167 N HA -0.174 4.566 4.740 0.000 0.000 0.190 167 N C 1.919 177.494 175.510 0.109 0.000 1.024 167 N CA 1.266 54.364 53.050 0.080 0.000 0.853 167 N CB -0.432 38.100 38.487 0.074 0.000 1.008 167 N HN 0.284 nan 8.380 nan 0.000 0.424 168 L N 0.634 121.913 121.223 0.093 0.000 2.131 168 L HA -0.157 4.183 4.340 0.000 0.000 0.210 168 L C 2.273 179.180 176.870 0.061 0.000 1.092 168 L CA 1.030 55.919 54.840 0.083 0.000 0.759 168 L CB -0.212 41.891 42.059 0.074 0.000 0.903 168 L HN 0.204 nan 8.230 nan 0.000 0.435 169 Q N -0.404 119.432 119.800 0.059 0.000 2.172 169 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 169 Q C 2.190 178.225 176.000 0.058 0.000 0.964 169 Q CA 1.224 57.060 55.803 0.056 0.000 0.855 169 Q CB 0.114 28.885 28.738 0.056 0.000 0.918 169 Q HN 0.289 nan 8.270 nan 0.000 0.444 170 K N 0.234 120.667 120.400 0.056 0.000 2.103 170 K HA -0.144 4.176 4.320 0.000 0.000 0.204 170 K C 1.933 178.538 176.600 0.008 0.000 1.052 170 K CA 0.645 56.925 56.287 -0.012 0.000 0.945 170 K CB -0.023 32.335 32.500 -0.237 0.000 0.722 170 K HN 0.142 nan 8.250 nan 0.000 0.443 171 L N 1.088 122.341 121.223 0.049 0.000 2.046 171 L HA -0.087 4.253 4.340 0.000 0.000 0.208 171 L C 2.150 179.031 176.870 0.019 0.000 1.077 171 L CA 2.104 56.971 54.840 0.044 0.000 0.747 171 L CB -0.676 41.392 42.059 0.016 0.000 0.896 171 L HN 0.199 nan 8.230 nan 0.000 0.432 172 A N -1.756 121.079 122.820 0.025 0.000 1.930 172 A HA -0.152 4.168 4.320 0.000 0.000 0.217 172 A C 2.278 179.884 177.584 0.036 0.000 1.175 172 A CA 2.035 54.087 52.037 0.026 0.000 0.627 172 A CB -1.137 17.876 19.000 0.022 0.000 0.815 172 A HN 0.493 nan 8.150 nan 0.000 0.443 173 T N -0.456 114.117 114.554 0.033 0.000 2.746 173 T HA -0.103 4.248 4.350 0.000 0.000 0.267 173 T C 1.819 176.534 174.700 0.025 0.000 1.039 173 T CA 1.675 63.794 62.100 0.032 0.000 1.142 173 T CB -0.272 68.612 68.868 0.026 0.000 0.866 173 T HN 0.143 nan 8.240 nan 0.000 0.444 174 V N 1.056 120.980 119.914 0.016 0.000 2.667 174 V HA 0.013 4.134 4.120 0.000 0.000 0.252 174 V C 2.587 178.692 176.094 0.018 0.000 1.065 174 V CA 1.439 63.746 62.300 0.011 0.000 1.083 174 V CB -0.721 31.108 31.823 0.009 0.000 0.692 174 V HN 0.492 nan 8.190 nan 0.000 0.468 175 A N -0.472 122.362 122.820 0.024 0.000 1.997 175 A HA -0.032 4.288 4.320 0.000 0.000 0.212 175 A C 2.077 179.689 177.584 0.047 0.000 1.178 175 A CA 0.753 52.807 52.037 0.029 0.000 0.698 175 A CB -0.210 18.805 19.000 0.025 0.000 0.842 175 A HN 0.532 nan 8.150 nan 0.000 0.458 176 E N 0.117 120.351 120.200 0.057 0.000 2.204 176 E HA -0.036 4.314 4.350 0.000 0.000 0.194 176 E C 1.988 178.620 176.600 0.053 0.000 0.989 176 E CA 0.774 57.220 56.400 0.076 0.000 0.824 176 E CB -0.167 29.593 29.700 0.101 0.000 0.756 176 E HN 0.603 nan 8.360 nan 0.000 0.477 177 A N 0.355 123.198 122.820 0.038 0.000 2.067 177 A HA -0.011 4.309 4.320 0.000 0.000 0.217 177 A C 1.960 179.558 177.584 0.023 0.000 1.156 177 A CA 0.672 52.724 52.037 0.026 0.000 0.683 177 A CB -0.108 18.902 19.000 0.018 0.000 0.808 177 A HN 0.129 nan 8.150 nan 0.000 0.455 178 M N -1.269 118.347 119.600 0.026 0.000 2.501 178 M HA 0.100 4.580 4.480 0.000 0.000 0.261 178 M C 2.259 178.576 176.300 0.029 0.000 1.129 178 M CA 0.798 56.112 55.300 0.023 0.000 1.126 178 M CB 0.067 32.679 32.600 0.020 0.000 1.359 178 M HN 0.472 nan 8.290 nan 0.000 0.471 179 A N 0.705 123.548 122.820 0.039 0.000 1.861 179 A HA 0.061 4.381 4.320 0.000 0.000 0.212 179 A C 1.395 179.001 177.584 0.037 0.000 1.199 179 A CA 0.496 52.560 52.037 0.045 0.000 0.613 179 A CB -0.174 18.864 19.000 0.064 0.000 0.846 179 A HN 0.308 nan 8.150 nan 0.000 0.446 180 R N 0.000 120.521 120.500 0.035 0.000 2.786 180 R HA 0.000 4.340 4.340 0.000 0.000 0.208 180 R CA 0.000 56.115 56.100 0.025 0.000 0.921 180 R CB 0.000 30.313 30.300 0.021 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535