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 2wcu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVALKGIPKV LSPELLFALA RMGHGDEIVL ADANFPTSSI CQCGPVEIRA DATA SEQUENCE DGLDIPQLLE AVLRLLPLDT YVESPAAVMD LVPSDKEKGL QTPIWKRYES DATA SEQUENCE LLLEADCKKT LMKLERFEFY ERAKKAFAVV ATGEMALYGN IILKKGTLD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 V N 1.156 121.078 119.914 0.013 0.000 2.904 2 V HA 0.888 5.009 4.120 0.002 0.000 0.305 2 V C -0.237 175.862 176.094 0.008 0.000 1.067 2 V CA 0.296 62.602 62.300 0.009 0.000 1.044 2 V CB 1.611 33.442 31.823 0.012 0.000 1.050 2 V HN 1.083 nan 8.190 nan 0.000 0.475 3 A N 7.306 130.129 122.820 0.005 0.000 2.978 3 A HA 0.720 5.042 4.320 0.002 0.000 0.341 3 A C -0.916 176.670 177.584 0.003 0.000 1.105 3 A CA -0.413 51.627 52.037 0.004 0.000 0.819 3 A CB -0.126 18.875 19.000 0.003 0.000 1.080 3 A HN 0.720 nan 8.150 nan 0.000 0.476 4 L N 0.788 122.014 121.223 0.005 0.000 2.388 4 L HA 0.456 4.798 4.340 0.002 0.000 0.264 4 L C -0.141 176.732 176.870 0.004 0.000 0.998 4 L CA -1.004 53.839 54.840 0.004 0.000 0.817 4 L CB 2.482 44.544 42.059 0.005 0.000 1.338 4 L HN 0.452 nan 8.230 nan 0.000 0.414 5 K N 1.202 121.604 120.400 0.003 0.000 2.472 5 K HA 0.217 4.538 4.320 0.002 0.000 0.280 5 K C 0.992 177.594 176.600 0.003 0.000 1.028 5 K CA 0.867 57.156 56.287 0.003 0.000 1.045 5 K CB 0.262 32.763 32.500 0.002 0.000 0.902 5 K HN 0.919 nan 8.250 nan 0.000 0.478 6 G N 2.714 111.516 108.800 0.003 0.000 2.184 6 G HA2 -0.285 3.676 3.960 0.002 0.000 0.264 6 G HA3 -0.285 3.676 3.960 0.002 0.000 0.264 6 G C 0.112 175.014 174.900 0.003 0.000 0.975 6 G CA -0.129 44.972 45.100 0.002 0.000 0.642 6 G HN 0.578 nan 8.290 nan 0.000 0.536 7 I N 1.606 122.179 120.570 0.005 0.000 2.354 7 I HA 0.306 4.477 4.170 0.002 0.000 0.292 7 I C -2.032 174.090 176.117 0.008 0.000 0.989 7 I CA -2.409 58.895 61.300 0.006 0.000 1.188 7 I CB 1.822 39.828 38.000 0.009 0.000 1.342 7 I HN -0.177 nan 8.210 nan 0.000 0.457 8 P HA 0.003 nan 4.420 nan 0.000 0.260 8 P C 0.262 177.569 177.300 0.011 0.000 1.172 8 P CA 0.145 63.251 63.100 0.009 0.000 0.760 8 P CB 0.526 32.232 31.700 0.009 0.000 0.773 9 K N 2.135 122.542 120.400 0.011 0.000 2.147 9 K HA -0.114 4.207 4.320 0.002 0.000 0.205 9 K C 1.542 178.151 176.600 0.015 0.000 1.049 9 K CA 1.456 57.750 56.287 0.012 0.000 0.936 9 K CB -0.330 32.177 32.500 0.011 0.000 0.722 9 K HN 0.403 nan 8.250 nan 0.000 0.446 10 V N -0.777 119.147 119.914 0.016 0.000 3.141 10 V HA -0.015 4.106 4.120 0.002 0.000 0.265 10 V C 0.583 176.689 176.094 0.021 0.000 1.126 10 V CA 0.418 62.729 62.300 0.019 0.000 1.141 10 V CB -0.537 31.298 31.823 0.020 0.000 0.743 10 V HN -0.021 nan 8.190 nan 0.000 0.492 11 L N 2.816 124.051 121.223 0.020 0.000 2.367 11 L HA 0.412 4.753 4.340 0.002 0.000 0.275 11 L C 0.846 177.733 176.870 0.029 0.000 1.129 11 L CA 0.604 55.459 54.840 0.025 0.000 0.839 11 L CB 0.952 43.025 42.059 0.023 0.000 1.133 11 L HN 0.591 nan 8.230 nan 0.000 0.453 12 S N 5.042 120.763 115.700 0.036 0.000 2.632 12 S HA 0.471 4.942 4.470 0.002 0.000 0.271 12 S C -1.722 172.906 174.600 0.047 0.000 1.260 12 S CA -1.038 57.184 58.200 0.037 0.000 1.010 12 S CB 0.929 64.153 63.200 0.041 0.000 0.965 12 S HN 0.556 nan 8.310 nan 0.000 0.534 13 P HA -0.082 nan 4.420 nan 0.000 0.218 13 P C 0.793 178.146 177.300 0.089 0.000 1.149 13 P CA 1.225 64.349 63.100 0.040 0.000 0.817 13 P CB -0.023 31.678 31.700 0.002 0.000 0.785 14 E N -0.361 119.898 120.200 0.097 0.000 2.106 14 E HA -0.127 4.225 4.350 0.002 0.000 0.192 14 E C 1.956 178.671 176.600 0.191 0.000 0.984 14 E CA 0.597 57.099 56.400 0.170 0.000 0.806 14 E CB -0.999 28.778 29.700 0.130 0.000 0.750 14 E HN 0.121 nan 8.360 nan 0.000 0.458 15 L N 0.283 121.580 121.223 0.124 0.000 2.072 15 L HA -0.024 4.317 4.340 0.002 0.000 0.205 15 L C 1.965 178.894 176.870 0.097 0.000 1.079 15 L CA 1.278 56.178 54.840 0.099 0.000 0.752 15 L CB -0.596 41.501 42.059 0.064 0.000 0.906 15 L HN 0.187 nan 8.230 nan 0.000 0.436 16 L N -1.205 120.079 121.223 0.102 0.000 2.042 16 L HA -0.221 4.121 4.340 0.002 0.000 0.210 16 L C 2.327 179.289 176.870 0.153 0.000 1.076 16 L CA 1.776 56.672 54.840 0.094 0.000 0.749 16 L CB -0.979 41.129 42.059 0.081 0.000 0.893 16 L HN 0.346 nan 8.230 nan 0.000 0.432 17 F N 0.351 120.310 119.950 0.015 0.000 2.134 17 F HA -0.165 4.361 4.527 -0.002 0.000 0.299 17 F C 2.322 178.137 175.800 0.024 0.000 1.097 17 F CA 1.258 59.272 58.000 0.023 0.000 1.264 17 F CB -0.973 38.053 39.000 0.043 0.000 1.001 17 F HN 0.170 nan 8.300 nan 0.000 0.479 18 A N 0.566 123.410 122.820 0.039 0.000 1.877 18 A HA -0.141 4.180 4.320 0.002 0.000 0.216 18 A C 2.381 179.824 177.584 -0.235 0.000 1.186 18 A CA 1.790 53.798 52.037 -0.049 0.000 0.620 18 A CB -1.202 17.883 19.000 0.141 0.000 0.822 18 A HN 0.460 nan 8.150 nan 0.000 0.443 19 L N -0.846 120.308 121.223 -0.115 0.000 2.083 19 L HA -0.199 4.142 4.340 0.002 0.000 0.209 19 L C 3.047 179.811 176.870 -0.177 0.000 1.083 19 L CA 1.073 55.829 54.840 -0.141 0.000 0.752 19 L CB -0.568 41.456 42.059 -0.059 0.000 0.899 19 L HN 0.449 nan 8.230 nan 0.000 0.433 20 A N 0.166 122.910 122.820 -0.127 0.000 1.969 20 A HA -0.159 4.162 4.320 0.002 0.000 0.218 20 A C 2.352 179.816 177.584 -0.199 0.000 1.169 20 A CA 1.253 53.228 52.037 -0.103 0.000 0.635 20 A CB -0.345 18.663 19.000 0.013 0.000 0.810 20 A HN 0.315 nan 8.150 nan 0.000 0.445 21 R N -1.158 119.126 120.500 -0.359 0.000 2.153 21 R HA 0.187 4.529 4.340 0.002 0.000 0.218 21 R C 0.419 176.376 176.300 -0.571 0.000 1.072 21 R CA 0.141 55.980 56.100 -0.435 0.000 0.990 21 R CB -0.261 29.741 30.300 -0.496 0.000 0.889 21 R HN 0.474 nan 8.270 nan 0.000 0.452 22 M N 0.381 119.527 119.600 -0.757 0.000 2.249 22 M HA 0.051 4.533 4.480 0.002 0.000 0.340 22 M C 0.785 176.908 176.300 -0.295 0.000 1.166 22 M CA 0.274 55.169 55.300 -0.674 0.000 1.115 22 M CB 0.847 33.120 32.600 -0.546 0.000 1.606 22 M HN 0.164 nan 8.290 nan 0.000 0.448 23 G N 0.033 108.726 108.800 -0.178 0.000 2.705 23 G HA2 0.264 4.225 3.960 0.002 0.000 0.299 23 G HA3 0.264 4.225 3.960 0.002 0.000 0.299 23 G C -1.171 173.744 174.900 0.026 0.000 1.315 23 G CA -0.641 44.426 45.100 -0.055 0.000 1.045 23 G HN 0.844 nan 8.290 nan 0.000 0.517 24 H N -0.746 118.295 119.070 -0.048 0.000 3.034 24 H HA 0.272 4.830 4.556 0.002 0.000 0.324 24 H C 1.559 176.876 175.328 -0.018 0.000 1.015 24 H CA 0.931 56.964 56.048 -0.026 0.000 1.429 24 H CB 0.197 29.951 29.762 -0.013 0.000 1.429 24 H HN 0.973 nan 8.280 nan 0.000 0.585 25 G N 4.166 113.026 108.800 0.100 0.000 2.253 25 G HA2 -0.276 3.686 3.960 0.002 0.000 0.251 25 G HA3 -0.276 3.686 3.960 0.002 0.000 0.251 25 G C 0.096 174.982 174.900 -0.022 0.000 0.998 25 G CA 0.234 45.294 45.100 -0.066 0.000 0.621 25 G HN 0.683 nan 8.290 nan 0.000 0.524 26 D N 1.622 122.019 120.400 -0.005 0.000 2.382 26 D HA 0.474 5.116 4.640 0.002 0.000 0.240 26 D C 0.708 177.011 176.300 0.004 0.000 1.146 26 D CA 0.524 54.529 54.000 0.008 0.000 0.897 26 D CB 0.648 41.439 40.800 -0.014 0.000 1.197 26 D HN 0.602 nan 8.370 nan 0.000 0.432 27 E N 0.227 120.442 120.200 0.025 0.000 2.277 27 E HA 0.644 4.995 4.350 0.002 0.000 0.266 27 E C -0.544 176.074 176.600 0.030 0.000 0.901 27 E CA -0.864 55.538 56.400 0.003 0.000 0.782 27 E CB 2.856 32.540 29.700 -0.027 0.000 1.228 27 E HN 0.299 nan 8.360 nan 0.000 0.424 28 I N 1.260 121.830 120.570 -0.001 0.000 2.647 28 I HA 0.336 4.508 4.170 0.002 0.000 0.295 28 I C -1.544 174.555 176.117 -0.029 0.000 1.078 28 I CA -0.967 60.342 61.300 0.014 0.000 1.048 28 I CB 1.672 39.681 38.000 0.015 0.000 1.239 28 I HN 0.247 nan 8.210 nan 0.000 0.421 29 V N 7.550 127.445 119.914 -0.032 0.000 2.435 29 V HA 0.392 4.513 4.120 0.002 0.000 0.290 29 V C -0.510 175.540 176.094 -0.073 0.000 1.030 29 V CA -0.663 61.592 62.300 -0.075 0.000 0.881 29 V CB 1.431 33.184 31.823 -0.116 0.000 0.983 29 V HN 0.406 nan 8.190 nan 0.000 0.445 30 L N 4.830 126.005 121.223 -0.082 0.000 2.264 30 L HA 0.675 5.017 4.340 0.002 0.000 0.287 30 L C 0.523 177.333 176.870 -0.101 0.000 1.039 30 L CA -0.112 54.685 54.840 -0.071 0.000 0.829 30 L CB 0.866 42.878 42.059 -0.078 0.000 1.211 30 L HN 0.798 nan 8.230 nan 0.000 0.427 31 A N 2.592 125.339 122.820 -0.122 0.000 2.306 31 A HA 0.615 4.936 4.320 0.002 0.000 0.314 31 A C -0.176 177.405 177.584 -0.004 0.000 1.164 31 A CA -0.681 51.244 52.037 -0.187 0.000 0.822 31 A CB 0.358 19.211 19.000 -0.246 0.000 1.130 31 A HN 0.736 nan 8.150 nan 0.000 0.496 32 D N 1.211 121.639 120.400 0.047 0.000 2.433 32 D HA 0.423 5.064 4.640 0.002 0.000 0.255 32 D C 1.119 177.493 176.300 0.124 0.000 1.226 32 D CA 0.100 54.157 54.000 0.095 0.000 1.015 32 D CB 0.596 41.454 40.800 0.096 0.000 1.091 32 D HN 0.420 nan 8.370 nan 0.000 0.527 33 A N -0.034 122.842 122.820 0.092 0.000 2.024 33 A HA -0.195 4.127 4.320 0.002 0.000 0.220 33 A C 1.593 179.231 177.584 0.091 0.000 1.164 33 A CA 1.087 53.174 52.037 0.083 0.000 0.643 33 A CB -0.683 18.349 19.000 0.054 0.000 0.806 33 A HN 0.589 nan 8.150 nan 0.000 0.451 34 N N -1.534 117.224 118.700 0.096 0.000 2.280 34 N HA 0.104 4.845 4.740 0.002 0.000 0.192 34 N C -0.327 175.261 175.510 0.129 0.000 1.109 34 N CA -0.131 52.964 53.050 0.076 0.000 0.855 34 N CB 0.081 38.579 38.487 0.018 0.000 0.974 34 N HN 0.449 nan 8.380 nan 0.000 0.482 35 F N 4.094 124.066 119.950 0.036 0.000 2.471 35 F HA 0.164 4.693 4.527 0.003 0.000 0.353 35 F C -1.512 174.315 175.800 0.045 0.000 1.113 35 F CA -2.065 55.981 58.000 0.077 0.000 1.262 35 F CB 0.744 39.813 39.000 0.114 0.000 1.146 35 F HN -0.044 nan 8.300 nan 0.000 0.578 36 P HA 0.065 nan 4.420 nan 0.000 0.230 36 P C 0.395 177.513 177.300 -0.303 0.000 1.791 36 P CA 0.127 62.989 63.100 -0.397 0.000 1.020 36 P CB -0.028 31.356 31.700 -0.527 0.000 1.977 37 T N -0.249 114.319 114.554 0.024 0.000 2.684 37 T HA -0.177 4.175 4.350 0.002 0.000 0.267 37 T C 1.962 176.693 174.700 0.053 0.000 1.036 37 T CA 2.147 64.354 62.100 0.179 0.000 1.148 37 T CB -0.458 68.543 68.868 0.221 0.000 0.863 37 T HN 0.321 nan 8.240 nan 0.000 0.436 38 S N 0.595 116.301 115.700 0.009 0.000 2.365 38 S HA -0.154 4.317 4.470 0.002 0.000 0.225 38 S C 2.366 176.943 174.600 -0.038 0.000 1.039 38 S CA 1.914 60.109 58.200 -0.010 0.000 1.033 38 S CB -0.525 62.666 63.200 -0.015 0.000 0.887 38 S HN 0.448 nan 8.310 nan 0.000 0.447 39 S N 1.129 116.780 115.700 -0.083 0.000 2.368 39 S HA 0.059 4.530 4.470 0.002 0.000 0.224 39 S C 1.806 176.345 174.600 -0.101 0.000 1.029 39 S CA 1.014 59.152 58.200 -0.104 0.000 0.988 39 S CB -0.307 62.801 63.200 -0.152 0.000 0.838 39 S HN 0.450 nan 8.310 nan 0.000 0.462 40 I N 1.258 121.759 120.570 -0.116 0.000 2.252 40 I HA -0.145 4.026 4.170 0.002 0.000 0.245 40 I C 2.070 178.186 176.117 -0.001 0.000 1.102 40 I CA 0.943 62.210 61.300 -0.055 0.000 1.385 40 I CB -1.389 36.629 38.000 0.030 0.000 1.064 40 I HN 0.323 nan 8.210 nan 0.000 0.414 41 C N 0.544 119.852 119.300 0.013 0.000 2.491 41 C HA -0.038 4.424 4.460 0.002 0.000 0.277 41 C C 2.513 177.493 174.990 -0.018 0.000 1.455 41 C CA 0.174 59.196 59.018 0.006 0.000 1.758 41 C CB -0.986 26.765 27.740 0.019 0.000 1.745 41 C HN 0.502 nan 8.230 nan 0.000 0.558 42 Q N -0.773 119.011 119.800 -0.026 0.000 2.389 42 Q HA 0.020 4.362 4.340 0.002 0.000 0.204 42 Q C 1.834 177.815 176.000 -0.032 0.000 0.944 42 Q CA 0.866 56.651 55.803 -0.030 0.000 0.908 42 Q CB -0.153 28.564 28.738 -0.035 0.000 1.002 42 Q HN 0.698 nan 8.270 nan 0.000 0.493 43 C N -0.859 118.422 119.300 -0.031 0.000 2.754 43 C HA 0.488 4.949 4.460 0.002 0.000 0.276 43 C C 1.616 176.587 174.990 -0.032 0.000 1.264 43 C CA 0.325 59.326 59.018 -0.029 0.000 1.700 43 C CB -0.267 27.459 27.740 -0.024 0.000 1.885 43 C HN 0.680 nan 8.230 nan 0.000 0.607 44 G N 0.930 109.704 108.800 -0.042 0.000 4.241 44 G HA2 -0.047 3.915 3.960 0.002 0.000 0.193 44 G HA3 -0.047 3.915 3.960 0.002 0.000 0.193 44 G C -2.383 172.458 174.900 -0.098 0.000 1.789 44 G CA -0.291 44.770 45.100 -0.064 0.000 1.025 44 G HN 0.290 nan 8.290 nan 0.000 0.346 45 P HA 0.456 nan 4.420 nan 0.000 0.268 45 P C 0.124 177.358 177.300 -0.111 0.000 1.208 45 P CA 0.119 63.150 63.100 -0.115 0.000 0.777 45 P CB 1.400 33.078 31.700 -0.036 0.000 0.875 46 V N 2.149 121.962 119.914 -0.168 0.000 2.686 46 V HA 0.079 4.200 4.120 0.002 0.000 0.295 46 V C 0.937 177.018 176.094 -0.021 0.000 1.055 46 V CA -0.094 62.143 62.300 -0.106 0.000 1.050 46 V CB 0.435 32.174 31.823 -0.140 0.000 0.984 46 V HN 0.619 nan 8.190 nan 0.000 0.482 47 E N 4.509 124.712 120.200 0.006 0.000 2.200 47 E HA 0.508 4.859 4.350 0.002 0.000 0.283 47 E C -1.167 175.461 176.600 0.047 0.000 1.015 47 E CA -0.467 55.954 56.400 0.035 0.000 0.819 47 E CB 0.924 30.645 29.700 0.035 0.000 1.081 47 E HN 0.605 nan 8.360 nan 0.000 0.397 48 I N 4.571 125.176 120.570 0.057 0.000 2.436 48 I HA 0.376 4.548 4.170 0.002 0.000 0.289 48 I C 0.032 176.183 176.117 0.056 0.000 1.010 48 I CA -1.026 60.311 61.300 0.063 0.000 1.098 48 I CB 1.580 39.624 38.000 0.074 0.000 1.266 48 I HN 0.371 nan 8.210 nan 0.000 0.434 49 R N 4.528 125.059 120.500 0.052 0.000 2.349 49 R HA 0.660 5.001 4.340 0.002 0.000 0.299 49 R C -0.221 176.105 176.300 0.043 0.000 1.027 49 R CA -0.422 55.706 56.100 0.047 0.000 0.958 49 R CB 1.700 32.025 30.300 0.041 0.000 1.047 49 R HN 0.774 nan 8.270 nan 0.000 0.468 50 A N 2.681 125.526 122.820 0.042 0.000 2.897 50 A HA 0.182 4.503 4.320 0.002 0.000 0.230 50 A C 0.280 177.886 177.584 0.037 0.000 0.896 50 A CA -0.470 51.590 52.037 0.038 0.000 1.114 50 A CB 0.111 19.133 19.000 0.037 0.000 1.230 50 A HN 0.661 nan 8.150 nan 0.000 0.481 51 D N 0.721 121.143 120.400 0.036 0.000 2.170 51 D HA -0.189 4.452 4.640 0.002 0.000 0.193 51 D C 1.836 178.155 176.300 0.032 0.000 1.004 51 D CA 2.488 56.509 54.000 0.035 0.000 0.860 51 D CB 0.131 40.950 40.800 0.031 0.000 0.931 51 D HN 0.548 nan 8.370 nan 0.000 0.448 52 G N -0.972 107.846 108.800 0.029 0.000 3.088 52 G HA2 0.253 4.215 3.960 0.002 0.000 0.212 52 G HA3 0.253 4.215 3.960 0.002 0.000 0.212 52 G C 0.120 175.037 174.900 0.030 0.000 1.173 52 G CA -0.147 44.969 45.100 0.027 0.000 0.779 52 G HN 0.134 nan 8.290 nan 0.000 0.540 53 L N 0.933 122.176 121.223 0.033 0.000 2.334 53 L HA 0.451 4.792 4.340 0.002 0.000 0.273 53 L C -0.590 176.307 176.870 0.044 0.000 1.013 53 L CA -1.260 53.602 54.840 0.036 0.000 0.816 53 L CB 1.989 44.069 42.059 0.035 0.000 1.278 53 L HN 0.158 nan 8.230 nan 0.000 0.431 54 D N 0.244 120.674 120.400 0.049 0.000 2.332 54 D HA 0.333 4.974 4.640 0.002 0.000 0.252 54 D C 0.833 177.180 176.300 0.078 0.000 1.050 54 D CA -0.654 53.384 54.000 0.065 0.000 0.970 54 D CB 1.577 42.415 40.800 0.063 0.000 1.141 54 D HN 0.368 nan 8.370 nan 0.000 0.485 55 I N 0.224 120.862 120.570 0.112 0.000 2.315 55 I HA -0.072 4.100 4.170 0.002 0.000 0.248 55 I C -0.881 175.315 176.117 0.132 0.000 1.117 55 I CA 0.488 61.858 61.300 0.117 0.000 1.404 55 I CB -1.020 37.080 38.000 0.167 0.000 1.071 55 I HN 0.358 nan 8.210 nan 0.000 0.419 56 P HA -0.205 nan 4.420 nan 0.000 0.216 56 P C 1.451 178.808 177.300 0.095 0.000 1.153 56 P CA 1.527 64.736 63.100 0.182 0.000 0.858 56 P CB -0.042 31.757 31.700 0.165 0.000 0.789 57 Q N -1.196 118.647 119.800 0.072 0.000 2.050 57 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 57 Q C 2.120 178.140 176.000 0.034 0.000 0.980 57 Q CA 1.125 56.956 55.803 0.047 0.000 0.840 57 Q CB -0.924 27.839 28.738 0.041 0.000 0.898 57 Q HN 0.171 nan 8.270 nan 0.000 0.424 58 L N 0.638 121.880 121.223 0.032 0.000 2.056 58 L HA -0.138 4.203 4.340 0.002 0.000 0.207 58 L C 2.104 178.973 176.870 -0.001 0.000 1.078 58 L CA 1.255 56.105 54.840 0.016 0.000 0.749 58 L CB -0.651 41.417 42.059 0.015 0.000 0.901 58 L HN 0.221 nan 8.230 nan 0.000 0.433 59 L N -0.160 121.056 121.223 -0.012 0.000 2.042 59 L HA -0.248 4.094 4.340 0.002 0.000 0.210 59 L C 2.492 179.350 176.870 -0.020 0.000 1.076 59 L CA 2.204 57.017 54.840 -0.046 0.000 0.749 59 L CB -0.822 41.181 42.059 -0.094 0.000 0.893 59 L HN 0.543 nan 8.230 nan 0.000 0.432 60 E N -0.748 119.456 120.200 0.008 0.000 2.077 60 E HA -0.241 4.111 4.350 0.002 0.000 0.193 60 E C 2.063 178.665 176.600 0.004 0.000 0.989 60 E CA 1.193 57.600 56.400 0.012 0.000 0.800 60 E CB -0.185 29.530 29.700 0.025 0.000 0.746 60 E HN 0.622 nan 8.360 nan 0.000 0.452 61 A N 0.458 123.281 122.820 0.006 0.000 1.898 61 A HA -0.117 4.204 4.320 0.002 0.000 0.216 61 A C 2.407 179.989 177.584 -0.003 0.000 1.181 61 A CA 1.378 53.418 52.037 0.004 0.000 0.620 61 A CB -0.638 18.367 19.000 0.009 0.000 0.819 61 A HN 0.229 nan 8.150 nan 0.000 0.442 62 V N 0.245 120.153 119.914 -0.010 0.000 2.343 62 V HA -0.235 3.886 4.120 0.002 0.000 0.247 62 V C 2.463 178.543 176.094 -0.022 0.000 1.051 62 V CA 1.853 64.142 62.300 -0.017 0.000 1.036 62 V CB -0.716 31.091 31.823 -0.027 0.000 0.654 62 V HN 0.571 nan 8.190 nan 0.000 0.451 63 L N -0.698 120.511 121.223 -0.023 0.000 2.362 63 L HA -0.113 4.229 4.340 0.002 0.000 0.219 63 L C 2.612 179.471 176.870 -0.017 0.000 1.134 63 L CA 1.119 55.945 54.840 -0.023 0.000 0.807 63 L CB -0.528 41.518 42.059 -0.022 0.000 0.927 63 L HN 0.246 nan 8.230 nan 0.000 0.447 64 R N -0.565 119.927 120.500 -0.012 0.000 2.189 64 R HA -0.072 4.270 4.340 0.002 0.000 0.218 64 R C 1.554 177.846 176.300 -0.012 0.000 1.074 64 R CA 0.907 57.002 56.100 -0.009 0.000 0.991 64 R CB 0.158 30.456 30.300 -0.004 0.000 0.883 64 R HN 0.226 nan 8.270 nan 0.000 0.457 65 L N -0.901 120.313 121.223 -0.015 0.000 2.577 65 L HA 0.165 4.506 4.340 0.002 0.000 0.225 65 L C 0.096 176.951 176.870 -0.026 0.000 1.053 65 L CA 0.336 55.165 54.840 -0.017 0.000 0.866 65 L CB -0.042 42.009 42.059 -0.013 0.000 1.132 65 L HN 0.001 nan 8.230 nan 0.000 0.486 66 L N 3.606 124.811 121.223 -0.029 0.000 2.283 66 L HA 0.423 4.764 4.340 0.002 0.000 0.287 66 L C -2.223 174.625 176.870 -0.036 0.000 1.073 66 L CA -1.520 53.297 54.840 -0.037 0.000 0.822 66 L CB 0.322 42.357 42.059 -0.041 0.000 1.186 66 L HN -0.070 nan 8.230 nan 0.000 0.436 67 P HA 0.175 nan 4.420 nan 0.000 0.280 67 P C -0.990 176.289 177.300 -0.034 0.000 1.244 67 P CA -0.236 62.840 63.100 -0.039 0.000 0.784 67 P CB 0.988 32.661 31.700 -0.045 0.000 0.913 68 L N 2.143 123.344 121.223 -0.036 0.000 2.343 68 L HA 0.320 4.662 4.340 0.002 0.000 0.275 68 L C 1.001 177.857 176.870 -0.023 0.000 1.056 68 L CA -0.823 54.000 54.840 -0.028 0.000 0.804 68 L CB 0.646 42.684 42.059 -0.036 0.000 1.203 68 L HN 0.341 nan 8.230 nan 0.000 0.440 69 D N 1.094 121.501 120.400 0.012 0.000 2.450 69 D HA -0.029 4.612 4.640 0.002 0.000 0.247 69 D C 0.859 177.140 176.300 -0.032 0.000 1.162 69 D CA 0.156 54.188 54.000 0.053 0.000 0.879 69 D CB 1.316 42.184 40.800 0.113 0.000 1.163 69 D HN 0.686 nan 8.370 nan 0.000 0.472 70 T N 1.071 115.535 114.554 -0.149 0.000 3.069 70 T HA 0.061 4.412 4.350 0.002 0.000 0.252 70 T C 1.152 175.598 174.700 -0.423 0.000 1.053 70 T CA 0.053 61.964 62.100 -0.316 0.000 0.964 70 T CB -0.307 68.293 68.868 -0.446 0.000 1.005 70 T HN 0.396 nan 8.240 nan 0.000 0.532 71 Y N 0.493 120.809 120.300 0.026 0.000 2.458 71 Y HA 0.571 5.122 4.550 0.001 0.000 0.256 71 Y C 0.973 176.883 175.900 0.017 0.000 1.159 71 Y CA -0.774 57.341 58.100 0.025 0.000 1.261 71 Y CB 0.577 39.063 38.460 0.043 0.000 1.119 71 Y HN 0.174 nan 8.280 nan 0.000 0.524 72 V N 1.056 121.032 119.914 0.103 0.000 2.834 72 V HA 0.110 4.231 4.120 0.002 0.000 0.313 72 V C 1.166 177.274 176.094 0.025 0.000 1.060 72 V CA -0.420 61.917 62.300 0.062 0.000 0.989 72 V CB 1.806 33.656 31.823 0.044 0.000 1.041 72 V HN 0.483 nan 8.190 nan 0.000 0.459 73 E N 2.495 122.705 120.200 0.017 0.000 2.160 73 E HA -0.069 4.282 4.350 0.002 0.000 0.195 73 E C 0.647 177.242 176.600 -0.009 0.000 0.991 73 E CA 1.280 57.682 56.400 0.003 0.000 0.810 73 E CB 0.038 29.740 29.700 0.003 0.000 0.742 73 E HN 0.482 nan 8.360 nan 0.000 0.466 74 S N 0.148 115.841 115.700 -0.011 0.000 2.592 74 S HA 0.223 4.695 4.470 0.002 0.000 0.275 74 S C -2.505 172.083 174.600 -0.020 0.000 1.169 74 S CA -1.258 56.929 58.200 -0.021 0.000 0.958 74 S CB 1.921 65.105 63.200 -0.026 0.000 1.095 74 S HN 0.004 nan 8.310 nan 0.000 0.471 75 P HA 0.310 nan 4.420 nan 0.000 0.253 75 P C -0.139 177.140 177.300 -0.035 0.000 1.260 75 P CA 0.064 63.150 63.100 -0.023 0.000 0.800 75 P CB 0.116 31.802 31.700 -0.023 0.000 1.162 76 A N -0.138 122.658 122.820 -0.040 0.000 2.393 76 A HA 0.745 5.066 4.320 0.002 0.000 0.306 76 A C -0.947 176.608 177.584 -0.049 0.000 1.050 76 A CA -0.550 51.456 52.037 -0.052 0.000 0.724 76 A CB 1.849 20.812 19.000 -0.062 0.000 1.248 76 A HN 0.148 nan 8.150 nan 0.000 0.424 77 A N 1.240 124.043 122.820 -0.028 0.000 2.475 77 A HA 0.856 5.177 4.320 0.002 0.000 0.301 77 A C -0.276 177.369 177.584 0.101 0.000 1.059 77 A CA -0.081 51.960 52.037 0.008 0.000 0.710 77 A CB 1.336 20.359 19.000 0.038 0.000 1.288 77 A HN 2.230 nan 8.150 nan 0.000 0.408 78 V N -0.462 119.441 119.914 -0.018 0.000 3.158 78 V HA 0.777 4.899 4.120 0.002 0.000 0.315 78 V C 0.059 176.085 176.094 -0.113 0.000 1.148 78 V CA -1.065 61.176 62.300 -0.099 0.000 1.042 78 V CB 1.806 33.276 31.823 -0.587 0.000 1.101 78 V HN 1.058 nan 8.190 nan 0.000 0.448 79 M N 2.356 121.770 119.600 -0.310 0.000 2.188 79 M HA 0.404 4.885 4.480 0.002 0.000 0.357 79 M C -0.436 175.892 176.300 0.047 0.000 1.204 79 M CA -0.233 54.909 55.300 -0.263 0.000 1.095 79 M CB 0.911 33.195 32.600 -0.528 0.000 1.604 79 M HN 0.997 nan 8.290 nan 0.000 0.464 80 D N 3.602 124.008 120.400 0.009 0.000 2.339 80 D HA 0.256 4.897 4.640 0.002 0.000 0.245 80 D C -0.678 175.577 176.300 -0.075 0.000 1.115 80 D CA -0.250 53.766 54.000 0.027 0.000 0.917 80 D CB 0.817 41.617 40.800 -0.001 0.000 1.192 80 D HN 0.458 nan 8.370 nan 0.000 0.428 81 L N 1.887 122.950 121.223 -0.266 0.000 2.506 81 L HA 0.051 4.392 4.340 0.002 0.000 0.281 81 L C 0.476 177.285 176.870 -0.102 0.000 1.228 81 L CA -0.048 54.522 54.840 -0.450 0.000 0.850 81 L CB 0.075 41.878 42.059 -0.428 0.000 1.110 81 L HN 0.206 nan 8.230 nan 0.000 0.496 82 V N 1.874 121.810 119.914 0.037 0.000 3.003 82 V HA 0.274 4.395 4.120 0.002 0.000 0.305 82 V C -1.323 174.766 176.094 -0.009 0.000 1.078 82 V CA -1.027 61.279 62.300 0.010 0.000 1.083 82 V CB 0.159 32.001 31.823 0.031 0.000 1.039 82 V HN 0.771 nan 8.190 nan 0.000 0.481 83 P HA -0.196 nan 4.420 nan 0.000 0.217 83 P C 1.772 179.068 177.300 -0.006 0.000 1.162 83 P CA 2.413 65.507 63.100 -0.010 0.000 0.901 83 P CB -0.009 31.690 31.700 -0.002 0.000 0.793 84 S N 0.144 115.847 115.700 0.005 0.000 2.374 84 S HA -0.171 4.300 4.470 0.002 0.000 0.227 84 S C 1.656 176.259 174.600 0.004 0.000 1.037 84 S CA 1.809 60.014 58.200 0.008 0.000 1.024 84 S CB -1.037 62.173 63.200 0.017 0.000 0.861 84 S HN 0.256 nan 8.310 nan 0.000 0.456 85 D N 0.909 121.316 120.400 0.012 0.000 2.183 85 D HA -0.002 4.639 4.640 0.002 0.000 0.203 85 D C 1.895 178.166 176.300 -0.048 0.000 0.969 85 D CA 0.814 54.814 54.000 -0.001 0.000 0.842 85 D CB -0.124 40.703 40.800 0.045 0.000 0.957 85 D HN 0.397 nan 8.370 nan 0.000 0.484 86 K N 0.694 121.062 120.400 -0.054 0.000 2.057 86 K HA -0.110 4.211 4.320 0.002 0.000 0.206 86 K C 2.038 178.613 176.600 -0.042 0.000 1.050 86 K CA 0.611 56.861 56.287 -0.062 0.000 0.935 86 K CB 0.023 32.492 32.500 -0.051 0.000 0.715 86 K HN 0.174 nan 8.250 nan 0.000 0.439 87 E N 1.680 121.864 120.200 -0.027 0.000 2.077 87 E HA -0.222 4.130 4.350 0.002 0.000 0.193 87 E C 1.860 178.447 176.600 -0.022 0.000 0.989 87 E CA 1.238 57.626 56.400 -0.020 0.000 0.800 87 E CB 0.119 29.813 29.700 -0.011 0.000 0.746 87 E HN 0.095 nan 8.360 nan 0.000 0.452 88 K N -0.399 119.987 120.400 -0.023 0.000 2.504 88 K HA -0.051 4.270 4.320 0.002 0.000 0.195 88 K C 0.683 177.262 176.600 -0.035 0.000 1.036 88 K CA 0.761 57.034 56.287 -0.023 0.000 0.984 88 K CB -0.146 32.344 32.500 -0.016 0.000 0.788 88 K HN 0.311 nan 8.250 nan 0.000 0.488 89 G N 1.747 110.519 108.800 -0.046 0.000 2.246 89 G HA2 -0.255 3.706 3.960 0.002 0.000 0.273 89 G HA3 -0.255 3.706 3.960 0.002 0.000 0.273 89 G C -0.253 174.600 174.900 -0.078 0.000 1.055 89 G CA 0.240 45.305 45.100 -0.059 0.000 0.851 89 G HN 0.287 nan 8.290 nan 0.000 0.500 90 L N 0.163 121.332 121.223 -0.091 0.000 2.490 90 L HA 0.422 4.763 4.340 0.002 0.000 0.274 90 L C 0.508 177.272 176.870 -0.175 0.000 1.201 90 L CA 0.232 55.006 54.840 -0.111 0.000 0.869 90 L CB 0.675 42.678 42.059 -0.093 0.000 1.123 90 L HN 0.338 nan 8.230 nan 0.000 0.484 91 Q N 2.680 122.377 119.800 -0.172 0.000 2.245 91 Q HA 0.435 4.777 4.340 0.002 0.000 0.256 91 Q C -0.344 175.464 176.000 -0.318 0.000 0.942 91 Q CA -0.155 55.513 55.803 -0.226 0.000 0.896 91 Q CB 1.607 30.249 28.738 -0.159 0.000 1.272 91 Q HN 0.702 nan 8.270 nan 0.000 0.442 92 T N -1.767 112.490 114.554 -0.495 0.000 3.401 92 T HA 0.286 4.637 4.350 0.002 0.000 0.341 92 T C -1.804 172.536 174.700 -0.601 0.000 1.674 92 T CA -1.326 60.350 62.100 -0.706 0.000 1.600 92 T CB 0.685 68.674 68.868 -1.465 0.000 0.974 92 T HN 0.286 nan 8.240 nan 0.000 0.672 93 P HA -0.039 nan 4.420 nan 0.000 0.221 93 P C 1.502 178.676 177.300 -0.209 0.000 1.145 93 P CA 0.294 63.265 63.100 -0.215 0.000 0.795 93 P CB 0.306 31.918 31.700 -0.147 0.000 0.775 94 I N -1.531 118.870 120.570 -0.282 0.000 2.454 94 I HA -0.184 3.987 4.170 0.002 0.000 0.254 94 I C 1.768 177.613 176.117 -0.454 0.000 1.156 94 I CA 1.062 62.159 61.300 -0.339 0.000 1.433 94 I CB -0.288 37.511 38.000 -0.335 0.000 1.082 94 I HN -0.106 nan 8.210 nan 0.000 0.432 95 W N 1.363 122.399 121.300 -0.439 0.000 2.392 95 W HA -0.144 4.518 4.660 0.003 0.000 0.279 95 W C 2.387 178.809 176.519 -0.163 0.000 1.225 95 W CA 0.695 57.851 57.345 -0.315 0.000 1.233 95 W CB -0.937 28.455 29.460 -0.113 0.000 1.122 95 W HN 0.108 nan 8.180 nan 0.000 0.561 96 K N -0.175 120.266 120.400 0.069 0.000 2.097 96 K HA -0.178 4.143 4.320 0.002 0.000 0.205 96 K C 2.097 178.725 176.600 0.047 0.000 1.050 96 K CA 1.313 57.633 56.287 0.055 0.000 0.938 96 K CB -0.203 32.305 32.500 0.013 0.000 0.718 96 K HN -0.137 nan 8.250 nan 0.000 0.442 97 R N 0.736 121.233 120.500 -0.005 0.000 2.075 97 R HA -0.089 4.252 4.340 0.002 0.000 0.232 97 R C 1.829 178.247 176.300 0.198 0.000 1.126 97 R CA 1.532 57.663 56.100 0.052 0.000 0.963 97 R CB -0.585 29.721 30.300 0.009 0.000 0.858 97 R HN 0.367 nan 8.270 nan 0.000 0.435 98 Y N 0.254 120.609 120.300 0.093 0.000 2.145 98 Y HA -0.189 4.363 4.550 0.003 0.000 0.286 98 Y C 2.261 178.184 175.900 0.038 0.000 1.145 98 Y CA 0.555 58.693 58.100 0.064 0.000 1.148 98 Y CB -0.038 38.463 38.460 0.069 0.000 0.981 98 Y HN 0.132 nan 8.280 nan 0.000 0.507 99 E N 0.246 120.572 120.200 0.210 0.000 2.085 99 E HA -0.167 4.184 4.350 0.002 0.000 0.194 99 E C 2.254 178.905 176.600 0.086 0.000 0.994 99 E CA 1.296 57.764 56.400 0.114 0.000 0.801 99 E CB -0.299 29.455 29.700 0.091 0.000 0.743 99 E HN 0.353 nan 8.360 nan 0.000 0.453 100 S N 1.018 116.772 115.700 0.090 0.000 2.355 100 S HA -0.072 4.399 4.470 0.002 0.000 0.222 100 S C 2.183 176.821 174.600 0.063 0.000 1.031 100 S CA 0.706 58.945 58.200 0.065 0.000 0.993 100 S CB -0.202 63.033 63.200 0.059 0.000 0.859 100 S HN 0.181 nan 8.310 nan 0.000 0.453 101 L N 0.992 122.268 121.223 0.087 0.000 2.093 101 L HA -0.069 4.272 4.340 0.002 0.000 0.208 101 L C 2.218 179.112 176.870 0.040 0.000 1.085 101 L CA 0.905 55.785 54.840 0.067 0.000 0.755 101 L CB -0.549 41.563 42.059 0.089 0.000 0.904 101 L HN 0.284 nan 8.230 nan 0.000 0.435 102 L N -0.710 120.538 121.223 0.042 0.000 2.046 102 L HA -0.244 4.097 4.340 0.002 0.000 0.208 102 L C 2.539 179.415 176.870 0.010 0.000 1.077 102 L CA 1.132 55.981 54.840 0.016 0.000 0.747 102 L CB -0.384 41.685 42.059 0.015 0.000 0.896 102 L HN 0.272 nan 8.230 nan 0.000 0.432 103 L N -0.201 121.033 121.223 0.019 0.000 2.012 103 L HA -0.239 4.103 4.340 0.002 0.000 0.210 103 L C 2.509 179.383 176.870 0.007 0.000 1.073 103 L CA 1.499 56.346 54.840 0.011 0.000 0.748 103 L CB -0.315 41.755 42.059 0.017 0.000 0.891 103 L HN 0.351 nan 8.230 nan 0.000 0.431 104 E N -0.445 119.762 120.200 0.013 0.000 2.401 104 E HA -0.147 4.204 4.350 0.002 0.000 0.199 104 E C 1.388 177.989 176.600 0.003 0.000 1.023 104 E CA 0.758 57.164 56.400 0.009 0.000 0.859 104 E CB -0.022 29.687 29.700 0.015 0.000 0.780 104 E HN 0.469 nan 8.360 nan 0.000 0.523 105 A N 1.081 123.901 122.820 -0.001 0.000 2.460 105 A HA 0.089 4.410 4.320 0.002 0.000 0.258 105 A C -0.208 177.367 177.584 -0.015 0.000 1.300 105 A CA -0.189 51.843 52.037 -0.008 0.000 0.913 105 A CB 0.257 19.250 19.000 -0.011 0.000 1.031 105 A HN 0.029 nan 8.150 nan 0.000 0.512 106 D N -2.321 118.071 120.400 -0.013 0.000 3.068 106 D HA -0.154 4.488 4.640 0.002 0.000 0.218 106 D C -0.142 176.143 176.300 -0.025 0.000 1.145 106 D CA 1.124 55.113 54.000 -0.019 0.000 0.896 106 D CB -1.997 38.789 40.800 -0.024 0.000 1.105 106 D HN 0.479 nan 8.370 nan 0.000 0.423 107 C N 1.282 120.569 119.300 -0.021 0.000 2.225 107 C HA 0.345 4.806 4.460 0.002 0.000 0.323 107 C C 1.585 176.564 174.990 -0.017 0.000 1.164 107 C CA -0.576 58.426 59.018 -0.026 0.000 1.565 107 C CB -0.312 27.412 27.740 -0.026 0.000 2.124 107 C HN 0.153 nan 8.230 nan 0.000 0.461 108 K N 2.389 122.777 120.400 -0.021 0.000 2.459 108 K HA 0.037 4.358 4.320 0.002 0.000 0.193 108 K C 0.682 177.274 176.600 -0.013 0.000 1.030 108 K CA 0.378 56.657 56.287 -0.014 0.000 1.026 108 K CB 0.169 32.660 32.500 -0.016 0.000 0.809 108 K HN 0.500 nan 8.250 nan 0.000 0.504 109 K N 1.525 121.914 120.400 -0.019 0.000 2.230 109 K HA 0.031 4.352 4.320 0.002 0.000 0.253 109 K C 0.259 176.852 176.600 -0.012 0.000 1.008 109 K CA 0.089 56.365 56.287 -0.018 0.000 0.910 109 K CB 0.572 33.057 32.500 -0.025 0.000 0.994 109 K HN 0.081 nan 8.250 nan 0.000 0.495 110 T N -1.226 113.320 114.554 -0.014 0.000 2.928 110 T HA 0.450 4.802 4.350 0.002 0.000 0.284 110 T C 0.294 174.975 174.700 -0.033 0.000 1.008 110 T CA -1.012 61.080 62.100 -0.013 0.000 1.057 110 T CB 0.445 69.307 68.868 -0.010 0.000 1.018 110 T HN 0.266 nan 8.240 nan 0.000 0.493 111 L N 1.972 123.165 121.223 -0.050 0.000 2.485 111 L HA 0.233 4.574 4.340 0.002 0.000 0.275 111 L C 0.763 177.565 176.870 -0.113 0.000 1.207 111 L CA -0.373 54.409 54.840 -0.098 0.000 0.855 111 L CB 0.326 42.280 42.059 -0.175 0.000 1.114 111 L HN 0.645 nan 8.230 nan 0.000 0.485 112 M N 2.812 122.352 119.600 -0.100 0.000 2.233 112 M HA 0.287 4.768 4.480 0.002 0.000 0.355 112 M C -0.859 175.372 176.300 -0.116 0.000 1.191 112 M CA -0.456 54.797 55.300 -0.078 0.000 1.101 112 M CB 0.948 33.525 32.600 -0.039 0.000 1.592 112 M HN 0.320 nan 8.290 nan 0.000 0.461 113 K N 5.190 125.526 120.400 -0.106 0.000 2.293 113 K HA 0.564 4.885 4.320 0.002 0.000 0.267 113 K C -1.362 175.225 176.600 -0.021 0.000 1.010 113 K CA -0.044 56.170 56.287 -0.122 0.000 0.875 113 K CB 1.182 33.605 32.500 -0.128 0.000 1.106 113 K HN 0.640 nan 8.250 nan 0.000 0.450 114 L N 1.684 122.934 121.223 0.044 0.000 2.325 114 L HA 0.396 4.738 4.340 0.002 0.000 0.278 114 L C 0.571 177.489 176.870 0.080 0.000 1.023 114 L CA -1.049 53.852 54.840 0.102 0.000 0.811 114 L CB 1.518 43.706 42.059 0.215 0.000 1.249 114 L HN 0.570 nan 8.230 nan 0.000 0.431 115 E N 2.885 123.116 120.200 0.052 0.000 2.413 115 E HA -0.054 4.297 4.350 0.002 0.000 0.263 115 E C 0.951 177.529 176.600 -0.036 0.000 1.015 115 E CA 0.135 56.535 56.400 -0.000 0.000 0.916 115 E CB 0.960 30.668 29.700 0.014 0.000 0.947 115 E HN 0.565 nan 8.360 nan 0.000 0.440 116 R N 3.090 123.473 120.500 -0.196 0.000 2.162 116 R HA -0.241 4.100 4.340 0.002 0.000 0.245 116 R C 1.904 177.946 176.300 -0.430 0.000 1.129 116 R CA 2.515 58.358 56.100 -0.427 0.000 0.940 116 R CB -0.383 29.510 30.300 -0.678 0.000 0.875 116 R HN 0.523 nan 8.270 nan 0.000 0.437 117 F N 0.685 120.576 119.950 -0.098 0.000 2.293 117 F HA -0.058 4.470 4.527 0.002 0.000 0.300 117 F C 2.400 178.261 175.800 0.101 0.000 1.086 117 F CA 1.435 59.455 58.000 0.034 0.000 1.375 117 F CB -0.672 38.379 39.000 0.085 0.000 1.045 117 F HN 0.334 nan 8.300 nan 0.000 0.516 118 E N -0.354 119.983 120.200 0.229 0.000 2.152 118 E HA -0.221 4.131 4.350 0.002 0.000 0.192 118 E C 2.170 178.880 176.600 0.185 0.000 0.983 118 E CA 0.786 57.294 56.400 0.180 0.000 0.818 118 E CB -0.363 29.413 29.700 0.126 0.000 0.758 118 E HN 0.346 nan 8.360 nan 0.000 0.467 119 F N 0.187 120.167 119.950 0.050 0.000 2.113 119 F HA -0.152 4.376 4.527 0.003 0.000 0.297 119 F C 1.731 177.683 175.800 0.255 0.000 1.103 119 F CA 1.514 59.567 58.000 0.088 0.000 1.248 119 F CB -0.259 38.753 39.000 0.020 0.000 0.999 119 F HN 0.081 nan 8.300 nan 0.000 0.475 120 Y N 0.076 120.630 120.300 0.423 0.000 2.207 120 Y HA -0.242 4.309 4.550 0.002 0.000 0.287 120 Y C 2.488 178.484 175.900 0.160 0.000 1.156 120 Y CA 0.571 58.863 58.100 0.319 0.000 1.182 120 Y CB -0.205 38.435 38.460 0.299 0.000 0.979 120 Y HN 0.055 nan 8.280 nan 0.000 0.521 121 E N 0.242 120.616 120.200 0.291 0.000 2.077 121 E HA -0.163 4.189 4.350 0.002 0.000 0.193 121 E C 2.180 178.822 176.600 0.070 0.000 0.989 121 E CA 0.775 57.266 56.400 0.151 0.000 0.800 121 E CB -0.185 29.588 29.700 0.122 0.000 0.746 121 E HN 0.393 nan 8.360 nan 0.000 0.452 122 R N 0.377 120.884 120.500 0.011 0.000 2.075 122 R HA -0.007 4.334 4.340 0.002 0.000 0.232 122 R C 2.228 178.482 176.300 -0.078 0.000 1.126 122 R CA 1.087 57.141 56.100 -0.077 0.000 0.963 122 R CB -0.682 29.499 30.300 -0.197 0.000 0.858 122 R HN 0.128 nan 8.270 nan 0.000 0.435 123 A N 1.534 124.317 122.820 -0.062 0.000 1.940 123 A HA -0.180 4.142 4.320 0.002 0.000 0.219 123 A C 2.037 179.662 177.584 0.069 0.000 1.176 123 A CA 1.478 53.533 52.037 0.029 0.000 0.631 123 A CB -0.300 18.876 19.000 0.292 0.000 0.814 123 A HN 0.251 nan 8.150 nan 0.000 0.446 124 K N -0.793 119.651 120.400 0.073 0.000 2.211 124 K HA -0.083 4.238 4.320 0.002 0.000 0.203 124 K C 1.240 177.847 176.600 0.011 0.000 1.050 124 K CA 1.290 57.602 56.287 0.041 0.000 0.945 124 K CB -0.016 32.507 32.500 0.038 0.000 0.732 124 K HN 0.188 nan 8.250 nan 0.000 0.451 125 K N 0.204 120.607 120.400 0.006 0.000 2.404 125 K HA 0.158 4.479 4.320 0.002 0.000 0.194 125 K C 0.118 176.719 176.600 0.001 0.000 1.023 125 K CA -0.059 56.226 56.287 -0.003 0.000 1.094 125 K CB 0.562 33.059 32.500 -0.005 0.000 0.841 125 K HN 0.090 nan 8.250 nan 0.000 0.523 126 A N -0.032 122.790 122.820 0.003 0.000 2.386 126 A HA 0.170 4.491 4.320 0.002 0.000 0.248 126 A C 0.727 178.339 177.584 0.047 0.000 1.082 126 A CA -0.347 51.706 52.037 0.027 0.000 0.789 126 A CB -0.059 18.947 19.000 0.010 0.000 1.025 126 A HN 0.340 nan 8.150 nan 0.000 0.490 127 F N 1.365 121.293 119.950 -0.036 0.000 2.186 127 F HA 0.297 4.826 4.527 0.004 0.000 0.299 127 F C 1.005 176.786 175.800 -0.031 0.000 1.090 127 F CA 1.626 59.603 58.000 -0.039 0.000 1.307 127 F CB 0.075 39.045 39.000 -0.051 0.000 1.019 127 F HN 0.743 nan 8.300 nan 0.000 0.489 128 A N -0.652 122.260 122.820 0.153 0.000 2.610 128 A HA 0.647 4.969 4.320 0.002 0.000 0.291 128 A C -1.770 175.854 177.584 0.067 0.000 1.086 128 A CA -0.550 51.538 52.037 0.084 0.000 0.677 128 A CB 1.260 20.382 19.000 0.203 0.000 1.278 128 A HN -0.123 nan 8.150 nan 0.000 0.414 129 V N 1.042 120.988 119.914 0.054 0.000 2.483 129 V HA 0.463 4.584 4.120 0.002 0.000 0.297 129 V C -0.649 175.476 176.094 0.052 0.000 1.027 129 V CA -0.556 61.775 62.300 0.052 0.000 0.855 129 V CB 1.627 33.513 31.823 0.104 0.000 0.995 129 V HN 0.720 nan 8.190 nan 0.000 0.424 130 V N 4.365 124.297 119.914 0.030 0.000 2.348 130 V HA 0.582 4.703 4.120 0.002 0.000 0.270 130 V C 0.713 176.829 176.094 0.037 0.000 1.037 130 V CA -0.474 61.848 62.300 0.036 0.000 0.872 130 V CB 1.435 33.273 31.823 0.025 0.000 1.002 130 V HN 0.963 nan 8.190 nan 0.000 0.464 131 A N 4.523 127.378 122.820 0.058 0.000 2.350 131 A HA 0.611 4.933 4.320 0.002 0.000 0.293 131 A C 0.691 178.310 177.584 0.058 0.000 1.231 131 A CA 0.025 52.105 52.037 0.072 0.000 0.883 131 A CB 0.050 19.099 19.000 0.083 0.000 1.133 131 A HN 0.928 nan 8.150 nan 0.000 0.533 132 T N -0.426 114.161 114.554 0.056 0.000 2.922 132 T HA 0.611 4.963 4.350 0.002 0.000 0.281 132 T C 0.872 175.605 174.700 0.055 0.000 1.005 132 T CA 0.026 62.156 62.100 0.051 0.000 0.982 132 T CB 1.598 70.494 68.868 0.048 0.000 1.158 132 T HN 0.762 nan 8.240 nan 0.000 0.566 133 G N -0.345 108.485 108.800 0.050 0.000 3.371 133 G HA2 0.238 4.199 3.960 0.002 0.000 0.248 133 G HA3 0.238 4.199 3.960 0.002 0.000 0.248 133 G C 0.204 175.134 174.900 0.050 0.000 1.161 133 G CA -0.317 44.812 45.100 0.047 0.000 0.796 133 G HN 0.770 nan 8.290 nan 0.000 0.539 134 E N 0.606 120.842 120.200 0.061 0.000 2.415 134 E HA 0.180 4.531 4.350 0.002 0.000 0.260 134 E C 1.409 178.043 176.600 0.058 0.000 1.016 134 E CA 0.126 56.568 56.400 0.068 0.000 0.924 134 E CB 0.435 30.194 29.700 0.097 0.000 0.961 134 E HN 0.235 nan 8.360 nan 0.000 0.459 135 M N 2.943 122.569 119.600 0.043 0.000 2.509 135 M HA 0.219 4.700 4.480 0.002 0.000 0.250 135 M C 0.680 176.991 176.300 0.019 0.000 1.132 135 M CA -0.070 55.247 55.300 0.028 0.000 1.080 135 M CB 0.230 32.841 32.600 0.018 0.000 1.408 135 M HN 0.491 nan 8.290 nan 0.000 0.484 136 A N 1.753 124.588 122.820 0.025 0.000 2.540 136 A HA 0.288 4.610 4.320 0.002 0.000 0.239 136 A C -0.094 177.500 177.584 0.016 0.000 1.061 136 A CA -0.268 51.774 52.037 0.009 0.000 0.758 136 A CB -0.047 18.954 19.000 0.002 0.000 0.991 136 A HN 0.236 nan 8.150 nan 0.000 0.502 137 L N 2.197 123.420 121.223 -0.000 0.000 2.426 137 L HA 0.209 4.550 4.340 0.002 0.000 0.271 137 L C 0.309 177.246 176.870 0.113 0.000 1.169 137 L CA 0.890 55.726 54.840 -0.007 0.000 0.836 137 L CB -0.842 41.241 42.059 0.040 0.000 1.112 137 L HN 0.710 nan 8.230 nan 0.000 0.465 138 Y N 0.461 120.783 120.300 0.037 0.000 3.589 138 Y HA -0.240 4.311 4.550 0.002 0.000 0.218 138 Y C 1.616 177.676 175.900 0.268 0.000 1.234 138 Y CA 0.673 58.849 58.100 0.127 0.000 1.576 138 Y CB -1.731 36.823 38.460 0.156 0.000 1.487 138 Y HN 0.788 nan 8.280 nan 0.000 0.616 139 G N -0.230 108.731 108.800 0.268 0.000 2.712 139 G HA2 -0.083 3.879 3.960 0.002 0.000 0.212 139 G HA3 -0.083 3.879 3.960 0.002 0.000 0.212 139 G C 0.634 175.744 174.900 0.350 0.000 1.142 139 G CA -0.042 45.272 45.100 0.357 0.000 0.789 139 G HN 0.370 nan 8.290 nan 0.000 0.535 140 N N 0.480 119.277 118.700 0.162 0.000 2.412 140 N HA 0.133 4.874 4.740 0.002 0.000 0.254 140 N C -0.744 174.835 175.510 0.116 0.000 1.232 140 N CA 0.527 53.597 53.050 0.033 0.000 0.880 140 N CB 1.825 40.209 38.487 -0.172 0.000 1.076 140 N HN 0.256 nan 8.380 nan 0.000 0.458 141 I N 1.663 122.285 120.570 0.088 0.000 2.752 141 I HA 0.409 4.580 4.170 0.002 0.000 0.295 141 I C -1.326 174.815 176.117 0.039 0.000 1.219 141 I CA -0.781 60.546 61.300 0.045 0.000 1.030 141 I CB 1.634 39.476 38.000 -0.263 0.000 1.259 141 I HN 0.348 nan 8.210 nan 0.000 0.423 142 I N 7.413 128.006 120.570 0.039 0.000 2.441 142 I HA 0.451 4.622 4.170 0.002 0.000 0.295 142 I C -0.927 175.148 176.117 -0.069 0.000 0.994 142 I CA -0.703 60.558 61.300 -0.064 0.000 1.144 142 I CB 1.810 39.702 38.000 -0.181 0.000 1.314 142 I HN 0.365 nan 8.210 nan 0.000 0.445 143 L N 5.693 126.874 121.223 -0.069 0.000 2.346 143 L HA 0.555 4.897 4.340 0.002 0.000 0.274 143 L C -0.377 176.467 176.870 -0.043 0.000 1.007 143 L CA -0.790 54.015 54.840 -0.059 0.000 0.818 143 L CB 2.091 44.112 42.059 -0.062 0.000 1.284 143 L HN 0.499 nan 8.230 nan 0.000 0.424 144 K N 3.058 123.439 120.400 -0.031 0.000 2.339 144 K HA 0.303 4.624 4.320 0.002 0.000 0.264 144 K C -0.698 175.905 176.600 0.005 0.000 0.986 144 K CA -0.718 55.562 56.287 -0.011 0.000 0.866 144 K CB 1.514 34.012 32.500 -0.003 0.000 1.103 144 K HN 0.452 nan 8.250 nan 0.000 0.441 145 K N 2.514 122.919 120.400 0.010 0.000 2.350 145 K HA 0.185 4.506 4.320 0.002 0.000 0.279 145 K C -0.036 176.619 176.600 0.092 0.000 1.027 145 K CA -0.058 56.240 56.287 0.018 0.000 0.969 145 K CB 0.837 33.329 32.500 -0.014 0.000 0.954 145 K HN 0.794 nan 8.250 nan 0.000 0.474 146 G N 1.255 110.085 108.800 0.050 0.000 3.008 146 G HA2 0.377 4.338 3.960 0.002 0.000 0.181 146 G HA3 0.377 4.338 3.960 0.002 0.000 0.181 146 G C -0.717 174.115 174.900 -0.113 0.000 1.309 146 G CA -0.486 44.639 45.100 0.042 0.000 1.009 146 G HN 0.691 nan 8.290 nan 0.000 0.584 147 T N -1.776 112.651 114.554 -0.211 0.000 2.950 147 T HA 0.718 5.069 4.350 0.002 0.000 0.288 147 T C 0.166 174.804 174.700 -0.103 0.000 1.035 147 T CA -0.706 61.271 62.100 -0.206 0.000 1.028 147 T CB 1.466 70.158 68.868 -0.294 0.000 1.109 147 T HN 0.280 nan 8.240 nan 0.000 0.514 148 L N 0.748 121.924 121.223 -0.079 0.000 2.569 148 L HA 0.579 4.921 4.340 0.002 0.000 0.247 148 L C 0.472 177.318 176.870 -0.040 0.000 1.135 148 L CA -0.411 54.398 54.840 -0.052 0.000 0.812 148 L CB 0.323 42.357 42.059 -0.042 0.000 1.431 148 L HN 0.925 nan 8.230 nan 0.000 0.499 149 D N 0.000 120.382 120.400 -0.030 0.000 6.856 149 D HA 0.000 4.641 4.640 0.002 0.000 0.175 149 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 149 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683