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 1yfh_1_A DATA FIRST_RESID 5 DATA SEQUENCE CEMKRTTLDS PLGKLELSGC EQGLHEIKLL GXXXXXXXXX XVPAPAAVLG DATA SEQUENCE GPEPLMQCTA WLNAYFHQPE AIEEFPVPAL HHPVFQQESF TRQVLWKLLK DATA SEQUENCE VVKFGEVISY QQLAALAGNP KAARAVGGAM RGNPVPILIP CHRVVCSSGA DATA SEQUENCE VGNYSGGLAV KEWLLAHEGH RLGKP 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 5 C HA 0.000 nan 4.460 nan 0.000 0.325 5 C C 0.000 174.991 174.990 0.002 0.000 1.270 5 C CA 0.000 59.015 59.018 -0.005 0.000 1.963 5 C CB 0.000 27.764 27.740 0.040 0.000 2.134 6 E N 2.171 122.366 120.200 -0.007 0.000 2.167 6 E HA 0.484 4.835 4.350 0.001 0.000 0.284 6 E C 0.150 176.741 176.600 -0.015 0.000 1.016 6 E CA -0.006 56.387 56.400 -0.013 0.000 0.817 6 E CB 0.585 30.281 29.700 -0.008 0.000 1.080 6 E HN 0.373 nan 8.360 nan 0.000 0.397 7 M N 3.018 122.594 119.600 -0.040 0.000 2.217 7 M HA 0.154 4.634 4.480 0.001 0.000 0.352 7 M C -0.164 176.129 176.300 -0.011 0.000 1.376 7 M CA 0.184 55.458 55.300 -0.043 0.000 1.107 7 M CB 0.048 32.591 32.600 -0.096 0.000 1.723 7 M HN 0.183 nan 8.290 nan 0.000 0.461 8 K N 3.364 123.771 120.400 0.012 0.000 2.259 8 K HA 0.656 4.976 4.320 0.001 0.000 0.252 8 K C -0.381 176.236 176.600 0.029 0.000 0.936 8 K CA -0.682 55.615 56.287 0.018 0.000 0.810 8 K CB 2.495 35.010 32.500 0.023 0.000 1.143 8 K HN 0.673 nan 8.250 nan 0.000 0.427 9 R N -1.024 119.492 120.500 0.026 0.000 2.795 9 R HA 0.680 5.021 4.340 0.001 0.000 0.275 9 R C -0.805 175.516 176.300 0.035 0.000 0.981 9 R CA -0.761 55.359 56.100 0.034 0.000 0.917 9 R CB 1.569 31.885 30.300 0.027 0.000 1.202 9 R HN 0.443 nan 8.270 nan 0.000 0.469 10 T N 0.112 114.691 114.554 0.042 0.000 2.923 10 T HA 0.586 4.936 4.350 0.001 0.000 0.311 10 T C -1.280 173.448 174.700 0.046 0.000 1.183 10 T CA -0.444 61.681 62.100 0.043 0.000 1.020 10 T CB 1.546 70.443 68.868 0.049 0.000 1.165 10 T HN 0.869 nan 8.240 nan 0.000 0.482 11 T N 2.465 117.045 114.554 0.044 0.000 2.807 11 T HA 0.725 5.076 4.350 0.001 0.000 0.279 11 T C -0.860 173.872 174.700 0.053 0.000 0.993 11 T CA -0.877 61.251 62.100 0.045 0.000 0.970 11 T CB 1.372 70.260 68.868 0.034 0.000 0.950 11 T HN 0.568 nan 8.240 nan 0.000 0.441 12 L N 1.923 123.186 121.223 0.066 0.000 2.341 12 L HA 0.606 4.946 4.340 0.001 0.000 0.278 12 L C -0.888 176.030 176.870 0.080 0.000 1.005 12 L CA -0.414 54.476 54.840 0.083 0.000 0.818 12 L CB 1.594 43.720 42.059 0.111 0.000 1.259 12 L HN 0.662 nan 8.230 nan 0.000 0.418 13 D N 2.767 123.211 120.400 0.073 0.000 2.351 13 D HA 0.447 5.087 4.640 0.001 0.000 0.251 13 D C -0.423 175.916 176.300 0.065 0.000 1.137 13 D CA 0.454 54.482 54.000 0.048 0.000 0.879 13 D CB 1.388 42.207 40.800 0.032 0.000 1.181 13 D HN 0.737 nan 8.370 nan 0.000 0.448 14 S N 1.338 117.027 115.700 -0.018 0.000 2.651 14 S HA 0.509 4.979 4.470 0.001 0.000 0.279 14 S C -2.382 171.973 174.600 -0.409 0.000 1.148 14 S CA -1.169 56.936 58.200 -0.158 0.000 0.837 14 S CB 2.212 65.415 63.200 0.004 0.000 1.138 14 S HN -0.025 nan 8.310 nan 0.000 0.478 15 P HA 0.039 nan 4.420 nan 0.000 0.221 15 P C 1.006 177.827 177.300 -0.798 0.000 1.145 15 P CA 0.982 63.640 63.100 -0.737 0.000 0.795 15 P CB -0.051 31.072 31.700 -0.962 0.000 0.775 16 L N -3.401 117.337 121.223 -0.808 0.000 2.509 16 L HA 0.248 4.588 4.340 0.001 0.000 0.222 16 L C 1.489 178.185 176.870 -0.290 0.000 1.123 16 L CA 0.523 55.027 54.840 -0.560 0.000 0.856 16 L CB -0.568 41.258 42.059 -0.389 0.000 0.985 16 L HN 0.137 nan 8.230 nan 0.000 0.456 17 G N -0.010 108.649 108.800 -0.235 0.000 2.253 17 G HA2 -0.114 3.846 3.960 0.001 0.000 0.190 17 G HA3 -0.114 3.846 3.960 0.001 0.000 0.190 17 G C -0.913 173.946 174.900 -0.069 0.000 1.274 17 G CA -0.749 44.276 45.100 -0.125 0.000 1.275 17 G HN -0.016 nan 8.290 nan 0.000 0.518 18 K N 0.958 121.338 120.400 -0.034 0.000 2.316 18 K HA 0.599 4.919 4.320 0.001 0.000 0.267 18 K C -0.348 176.261 176.600 0.015 0.000 1.025 18 K CA -0.372 55.913 56.287 -0.003 0.000 0.896 18 K CB 1.249 33.750 32.500 0.000 0.000 1.124 18 K HN 0.346 nan 8.250 nan 0.000 0.451 19 L N 2.660 123.906 121.223 0.039 0.000 2.292 19 L HA 0.292 4.632 4.340 0.001 0.000 0.284 19 L C 0.314 177.214 176.870 0.049 0.000 1.065 19 L CA -0.333 54.538 54.840 0.052 0.000 0.806 19 L CB 1.028 43.139 42.059 0.088 0.000 1.175 19 L HN 0.593 nan 8.230 nan 0.000 0.431 20 E N 4.929 125.154 120.200 0.042 0.000 2.102 20 E HA 0.356 4.706 4.350 0.001 0.000 0.263 20 E C -1.250 175.379 176.600 0.049 0.000 0.894 20 E CA -0.621 55.804 56.400 0.042 0.000 0.746 20 E CB 1.009 30.729 29.700 0.033 0.000 1.129 20 E HN 0.514 nan 8.360 nan 0.000 0.416 21 L N 3.759 125.015 121.223 0.055 0.000 2.276 21 L HA 0.351 4.691 4.340 0.001 0.000 0.286 21 L C -0.161 176.750 176.870 0.067 0.000 1.061 21 L CA -0.506 54.372 54.840 0.063 0.000 0.807 21 L CB 1.120 43.218 42.059 0.065 0.000 1.177 21 L HN 0.475 nan 8.230 nan 0.000 0.429 22 S N 1.438 117.190 115.700 0.086 0.000 2.614 22 S HA 0.938 5.408 4.470 0.001 0.000 0.288 22 S C -0.334 174.365 174.600 0.164 0.000 1.137 22 S CA -0.635 57.622 58.200 0.095 0.000 0.992 22 S CB 2.230 65.472 63.200 0.070 0.000 1.026 22 S HN 0.877 nan 8.310 nan 0.000 0.486 23 G N 0.071 108.969 108.800 0.164 0.000 2.550 23 G HA2 0.611 4.572 3.960 0.001 0.000 0.293 23 G HA3 0.611 4.572 3.960 0.001 0.000 0.293 23 G C -0.265 174.768 174.900 0.221 0.000 1.402 23 G CA -0.144 45.131 45.100 0.292 0.000 0.784 23 G HN 1.414 nan 8.290 nan 0.000 0.482 24 C N -1.822 117.654 119.300 0.292 0.000 2.269 24 C HA 0.752 5.212 4.460 0.001 0.000 0.358 24 C C 1.319 176.329 174.990 0.033 0.000 2.879 24 C CA -0.171 58.916 59.018 0.116 0.000 1.858 24 C CB 0.610 28.402 27.740 0.087 0.000 2.419 24 C HN 0.765 nan 8.230 nan 0.000 0.366 25 E N -0.344 119.835 120.200 -0.036 0.000 2.452 25 E HA -0.018 4.332 4.350 0.001 0.000 0.197 25 E C 1.711 178.264 176.600 -0.079 0.000 1.022 25 E CA 0.400 56.775 56.400 -0.041 0.000 0.890 25 E CB -0.020 29.657 29.700 -0.038 0.000 0.918 25 E HN 0.645 nan 8.360 nan 0.000 0.496 26 Q N 0.419 120.109 119.800 -0.184 0.000 2.360 26 Q HA 0.185 4.525 4.340 0.001 0.000 0.202 26 Q C 0.432 176.389 176.000 -0.071 0.000 0.915 26 Q CA 0.111 55.787 55.803 -0.211 0.000 0.943 26 Q CB 1.087 29.502 28.738 -0.539 0.000 1.064 26 Q HN 0.158 nan 8.270 nan 0.000 0.511 27 G N 0.495 109.281 108.800 -0.023 0.000 2.359 27 G HA2 0.021 3.982 3.960 0.001 0.000 0.314 27 G HA3 0.021 3.982 3.960 0.001 0.000 0.314 27 G C -2.067 172.868 174.900 0.059 0.000 1.364 27 G CA -1.174 43.942 45.100 0.027 0.000 0.978 27 G HN 0.028 nan 8.290 nan 0.000 0.615 28 L N 0.971 122.211 121.223 0.029 0.000 2.410 28 L HA 0.519 4.859 4.340 0.001 0.000 0.273 28 L C 1.396 178.326 176.870 0.099 0.000 1.152 28 L CA 0.035 54.915 54.840 0.067 0.000 0.855 28 L CB 0.374 42.438 42.059 0.008 0.000 1.129 28 L HN 0.731 nan 8.230 nan 0.000 0.463 29 H N 3.302 122.473 119.070 0.168 0.000 2.451 29 H HA 0.215 4.771 4.556 0.000 0.000 0.294 29 H C -0.113 175.369 175.328 0.258 0.000 1.028 29 H CA 0.874 57.072 56.048 0.249 0.000 1.349 29 H CB 0.858 30.732 29.762 0.187 0.000 1.444 29 H HN 0.746 nan 8.280 nan 0.000 0.538 30 E N 0.239 120.599 120.200 0.267 0.000 2.431 30 E HA 0.212 4.562 4.350 0.001 0.000 0.287 30 E C -1.778 174.878 176.600 0.094 0.000 1.032 30 E CA -0.356 56.145 56.400 0.167 0.000 0.839 30 E CB 1.447 31.265 29.700 0.197 0.000 1.218 30 E HN 0.024 nan 8.360 nan 0.000 0.424 31 I N 3.709 124.308 120.570 0.048 0.000 2.339 31 I HA 0.401 4.571 4.170 0.001 0.000 0.290 31 I C -0.304 175.829 176.117 0.026 0.000 0.994 31 I CA -0.623 60.695 61.300 0.029 0.000 1.191 31 I CB 1.479 39.478 38.000 -0.002 0.000 1.343 31 I HN 0.385 nan 8.210 nan 0.000 0.458 32 K N 6.886 127.305 120.400 0.031 0.000 2.482 32 K HA 0.467 4.787 4.320 0.001 0.000 0.251 32 K C -1.829 174.784 176.600 0.022 0.000 0.936 32 K CA -0.791 55.510 56.287 0.022 0.000 0.791 32 K CB 2.211 34.727 32.500 0.026 0.000 1.213 32 K HN 0.415 nan 8.250 nan 0.000 0.428 33 L N 6.531 127.763 121.223 0.016 0.000 2.265 33 L HA 0.282 4.622 4.340 0.001 0.000 0.288 33 L C 0.135 177.008 176.870 0.006 0.000 1.058 33 L CA -0.063 54.785 54.840 0.014 0.000 0.809 33 L CB 0.816 42.884 42.059 0.015 0.000 1.179 33 L HN 0.895 nan 8.230 nan 0.000 0.429 34 L N 4.716 125.942 121.223 0.004 0.000 2.162 34 L HA 0.470 4.810 4.340 0.001 0.000 0.205 34 L C 1.150 178.017 176.870 -0.004 0.000 1.086 34 L CA 0.557 55.398 54.840 0.002 0.000 0.778 34 L CB -0.725 41.337 42.059 0.004 0.000 0.928 34 L HN 0.872 nan 8.230 nan 0.000 0.446 47 P HA 0.550 nan 4.420 nan 0.000 0.270 47 P C -0.229 177.065 177.300 -0.010 0.000 1.221 47 P CA -0.028 63.067 63.100 -0.007 0.000 0.788 47 P CB 0.469 32.168 31.700 -0.003 0.000 0.904 48 A N 2.330 125.144 122.820 -0.009 0.000 2.306 48 A HA 0.524 4.844 4.320 0.001 0.000 0.314 48 A C -2.244 175.338 177.584 -0.002 0.000 1.164 48 A CA -1.504 50.526 52.037 -0.011 0.000 0.822 48 A CB -0.102 18.888 19.000 -0.015 0.000 1.130 48 A HN 0.491 nan 8.150 nan 0.000 0.496 49 P HA 0.159 nan 4.420 nan 0.000 0.264 49 P C -0.040 177.265 177.300 0.008 0.000 1.193 49 P CA 0.343 63.445 63.100 0.003 0.000 0.763 49 P CB 0.551 32.252 31.700 0.002 0.000 0.810 50 A N 3.830 126.656 122.820 0.010 0.000 2.522 50 A HA 0.401 4.721 4.320 0.001 0.000 0.256 50 A C 0.953 178.548 177.584 0.017 0.000 1.086 50 A CA -0.026 52.020 52.037 0.015 0.000 0.763 50 A CB -0.473 18.536 19.000 0.015 0.000 1.024 50 A HN 0.712 nan 8.150 nan 0.000 0.502 51 A N 2.587 125.421 122.820 0.022 0.000 2.406 51 A HA 0.558 4.878 4.320 0.001 0.000 0.243 51 A C 0.100 177.698 177.584 0.024 0.000 1.082 51 A CA -0.074 51.977 52.037 0.024 0.000 0.786 51 A CB 0.302 19.320 19.000 0.030 0.000 1.029 51 A HN 1.266 nan 8.150 nan 0.000 0.495 52 V N 1.628 121.556 119.914 0.023 0.000 2.925 52 V HA 0.397 4.517 4.120 0.001 0.000 0.311 52 V C 0.425 176.533 176.094 0.024 0.000 1.104 52 V CA -0.468 61.845 62.300 0.022 0.000 0.954 52 V CB 1.587 33.420 31.823 0.017 0.000 1.022 52 V HN 0.963 nan 8.190 nan 0.000 0.427 53 L N 3.322 124.561 121.223 0.025 0.000 4.040 53 L HA -0.237 4.103 4.340 0.001 0.000 0.410 53 L C 1.158 178.048 176.870 0.033 0.000 1.187 53 L CA 0.810 55.666 54.840 0.027 0.000 0.956 53 L CB -1.644 40.428 42.059 0.022 0.000 2.022 53 L HN 1.374 nan 8.230 nan 0.000 0.897 54 G N -1.350 107.472 108.800 0.037 0.000 2.137 54 G HA2 0.058 4.019 3.960 0.001 0.000 0.237 54 G HA3 0.058 4.019 3.960 0.001 0.000 0.237 54 G C 1.052 175.978 174.900 0.042 0.000 1.002 54 G CA 0.520 45.647 45.100 0.045 0.000 0.702 54 G HN 1.750 nan 8.290 nan 0.000 0.515 55 G N 0.031 108.852 108.800 0.035 0.000 2.546 55 G HA2 -0.023 3.937 3.960 0.001 0.000 0.346 55 G HA3 -0.023 3.937 3.960 0.001 0.000 0.346 55 G C -0.804 174.114 174.900 0.030 0.000 1.334 55 G CA 0.458 45.577 45.100 0.031 0.000 0.925 55 G HN 1.050 nan 8.290 nan 0.000 0.537 56 P HA 0.098 nan 4.420 nan 0.000 0.271 56 P C 1.016 178.332 177.300 0.027 0.000 1.212 56 P CA 0.761 63.875 63.100 0.023 0.000 0.788 56 P CB 0.265 31.979 31.700 0.024 0.000 0.865 57 E N 1.957 122.168 120.200 0.019 0.000 2.058 57 E HA -0.202 4.148 4.350 0.001 0.000 0.194 57 E C -0.859 175.759 176.600 0.030 0.000 0.997 57 E CA 1.855 58.269 56.400 0.022 0.000 0.801 57 E CB -1.512 28.195 29.700 0.012 0.000 0.746 57 E HN 0.360 nan 8.360 nan 0.000 0.450 58 P HA -0.131 nan 4.420 nan 0.000 0.218 58 P C 1.220 178.544 177.300 0.040 0.000 1.149 58 P CA 1.074 64.188 63.100 0.023 0.000 0.817 58 P CB 0.003 31.710 31.700 0.013 0.000 0.785 59 L N -2.253 118.999 121.223 0.049 0.000 2.109 59 L HA -0.117 4.223 4.340 0.001 0.000 0.207 59 L C 2.322 179.237 176.870 0.075 0.000 1.086 59 L CA 1.246 56.122 54.840 0.061 0.000 0.760 59 L CB -0.637 41.457 42.059 0.059 0.000 0.910 59 L HN 0.083 nan 8.230 nan 0.000 0.437 60 M N 0.142 119.786 119.600 0.072 0.000 2.077 60 M HA -0.206 4.274 4.480 0.001 0.000 0.261 60 M C 2.229 178.602 176.300 0.123 0.000 1.070 60 M CA 1.855 57.209 55.300 0.089 0.000 1.125 60 M CB -0.474 32.168 32.600 0.070 0.000 1.339 60 M HN 0.084 nan 8.290 nan 0.000 0.409 61 Q N -1.026 118.841 119.800 0.112 0.000 2.096 61 Q HA -0.276 4.065 4.340 0.001 0.000 0.208 61 Q C 2.492 178.616 176.000 0.206 0.000 0.993 61 Q CA 2.138 58.033 55.803 0.154 0.000 0.862 61 Q CB -0.888 27.910 28.738 0.100 0.000 0.915 61 Q HN 0.750 nan 8.270 nan 0.000 0.416 62 C N 0.165 119.544 119.300 0.132 0.000 2.429 62 C HA -0.152 4.308 4.460 0.001 0.000 0.277 62 C C 2.781 177.890 174.990 0.197 0.000 1.262 62 C CA 1.512 60.608 59.018 0.130 0.000 1.733 62 C CB -0.990 26.776 27.740 0.044 0.000 2.010 62 C HN 0.548 nan 8.230 nan 0.000 0.483 63 T N 0.792 115.442 114.554 0.161 0.000 2.684 63 T HA -0.109 4.242 4.350 0.001 0.000 0.267 63 T C 2.085 176.899 174.700 0.189 0.000 1.036 63 T CA 1.854 64.049 62.100 0.158 0.000 1.148 63 T CB -0.580 68.366 68.868 0.130 0.000 0.863 63 T HN 0.717 nan 8.240 nan 0.000 0.436 64 A N 0.478 123.442 122.820 0.239 0.000 1.865 64 A HA -0.155 4.166 4.320 0.001 0.000 0.217 64 A C 2.044 179.727 177.584 0.166 0.000 1.191 64 A CA 1.823 54.053 52.037 0.322 0.000 0.623 64 A CB -1.350 17.938 19.000 0.480 0.000 0.826 64 A HN 0.697 nan 8.150 nan 0.000 0.444 65 W N 0.585 121.920 121.300 0.059 0.000 2.317 65 W HA -0.247 4.414 4.660 0.000 0.000 0.318 65 W C 1.983 178.376 176.519 -0.208 0.000 1.227 65 W CA 2.314 59.590 57.345 -0.115 0.000 1.269 65 W CB -0.403 29.053 29.460 -0.007 0.000 1.155 65 W HN 0.285 nan 8.180 nan 0.000 0.484 66 L N 0.284 121.674 121.223 0.279 0.000 2.042 66 L HA -0.293 4.047 4.340 0.001 0.000 0.210 66 L C 2.080 178.856 176.870 -0.156 0.000 1.076 66 L CA 1.895 56.769 54.840 0.057 0.000 0.749 66 L CB -1.066 41.061 42.059 0.114 0.000 0.893 66 L HN 0.087 nan 8.230 nan 0.000 0.432 67 N N -0.225 118.447 118.700 -0.046 0.000 2.188 67 N HA -0.131 4.609 4.740 0.001 0.000 0.184 67 N C 1.846 177.268 175.510 -0.147 0.000 1.018 67 N CA 1.343 54.415 53.050 0.037 0.000 0.858 67 N CB -0.168 38.396 38.487 0.128 0.000 0.989 67 N HN 0.309 nan 8.380 nan 0.000 0.426 68 A N -0.098 122.402 122.820 -0.534 0.000 1.858 68 A HA -0.201 4.119 4.320 0.001 0.000 0.216 68 A C 2.068 179.314 177.584 -0.564 0.000 1.190 68 A CA 1.301 52.872 52.037 -0.777 0.000 0.617 68 A CB -1.231 16.723 19.000 -1.744 0.000 0.827 68 A HN 0.483 nan 8.150 nan 0.000 0.443 69 Y N -0.481 119.328 120.300 -0.818 0.000 2.139 69 Y HA -0.292 4.258 4.550 0.000 0.000 0.282 69 Y C 1.974 177.713 175.900 -0.267 0.000 1.179 69 Y CA 2.177 59.887 58.100 -0.650 0.000 1.161 69 Y CB -0.447 37.462 38.460 -0.918 0.000 0.970 69 Y HN 0.334 nan 8.280 nan 0.000 0.511 70 F N -1.825 117.959 119.950 -0.277 0.000 2.234 70 F HA -0.108 4.419 4.527 0.001 0.000 0.296 70 F C 1.240 176.741 175.800 -0.500 0.000 1.089 70 F CA 0.806 58.531 58.000 -0.460 0.000 1.343 70 F CB 0.038 38.666 39.000 -0.620 0.000 1.040 70 F HN 0.133 nan 8.300 nan 0.000 0.498 71 H N -0.555 118.605 119.070 0.151 0.000 2.562 71 H HA 0.314 4.870 4.556 0.001 0.000 0.249 71 H C -0.326 174.987 175.328 -0.024 0.000 1.195 71 H CA 0.148 56.244 56.048 0.079 0.000 0.938 71 H CB 0.415 30.225 29.762 0.079 0.000 1.891 71 H HN 0.339 nan 8.280 nan 0.000 0.595 72 Q N 0.406 120.171 119.800 -0.059 0.000 2.438 72 Q HA 0.058 4.398 4.340 0.001 0.000 0.187 72 Q C -2.501 173.333 176.000 -0.277 0.000 0.568 72 Q CA -0.515 55.215 55.803 -0.122 0.000 1.053 72 Q CB 0.456 29.155 28.738 -0.064 0.000 1.426 72 Q HN 0.121 nan 8.270 nan 0.000 0.328 73 P HA -0.200 nan 4.420 nan 0.000 0.223 73 P C 0.395 177.308 177.300 -0.645 0.000 1.140 73 P CA 1.361 64.015 63.100 -0.744 0.000 0.783 73 P CB 0.351 31.372 31.700 -1.132 0.000 0.759 74 E N 0.049 120.026 120.200 -0.371 0.000 2.033 74 E HA -0.001 4.349 4.350 0.001 0.000 0.189 74 E C 1.920 178.427 176.600 -0.155 0.000 0.979 74 E CA 1.284 57.537 56.400 -0.245 0.000 0.802 74 E CB -1.243 28.368 29.700 -0.148 0.000 0.763 74 E HN 0.124 nan 8.360 nan 0.000 0.449 75 A N 0.523 123.289 122.820 -0.090 0.000 2.359 75 A HA 0.173 4.494 4.320 0.001 0.000 0.240 75 A C 1.752 179.380 177.584 0.073 0.000 1.306 75 A CA -0.145 51.907 52.037 0.026 0.000 0.898 75 A CB -0.866 18.204 19.000 0.117 0.000 0.956 75 A HN 0.260 nan 8.150 nan 0.000 0.497 76 I N -0.436 120.064 120.570 -0.117 0.000 2.179 76 I HA -0.209 3.961 4.170 0.001 0.000 0.242 76 I C 2.071 178.213 176.117 0.042 0.000 1.088 76 I CA 1.484 62.669 61.300 -0.191 0.000 1.357 76 I CB 0.059 37.851 38.000 -0.347 0.000 1.051 76 I HN 0.350 nan 8.210 nan 0.000 0.409 77 E N 0.324 120.565 120.200 0.069 0.000 2.267 77 E HA -0.313 4.037 4.350 0.001 0.000 0.197 77 E C 1.847 178.538 176.600 0.152 0.000 0.998 77 E CA 1.256 57.734 56.400 0.130 0.000 0.830 77 E CB -0.167 29.583 29.700 0.084 0.000 0.751 77 E HN 0.675 nan 8.360 nan 0.000 0.491 78 E N -0.086 120.212 120.200 0.163 0.000 2.028 78 E HA -0.127 4.223 4.350 0.001 0.000 0.191 78 E C 0.011 176.700 176.600 0.148 0.000 0.988 78 E CA 0.310 56.783 56.400 0.122 0.000 0.799 78 E CB -0.004 29.746 29.700 0.084 0.000 0.755 78 E HN -0.035 nan 8.360 nan 0.000 0.447 79 F N 1.838 121.808 119.950 0.033 0.000 2.572 79 F HA 0.151 4.679 4.527 0.000 0.000 0.370 79 F C -1.857 174.062 175.800 0.199 0.000 1.103 79 F CA -2.080 55.979 58.000 0.098 0.000 1.286 79 F CB -0.108 38.935 39.000 0.072 0.000 1.105 79 F HN 0.039 nan 8.300 nan 0.000 0.583 80 P HA 0.180 nan 4.420 nan 0.000 0.280 80 P C -0.958 176.474 177.300 0.220 0.000 1.244 80 P CA -0.366 62.855 63.100 0.202 0.000 0.784 80 P CB 0.778 32.537 31.700 0.099 0.000 0.913 81 V N 5.367 125.339 119.914 0.095 0.000 2.555 81 V HA 0.193 4.313 4.120 0.001 0.000 0.286 81 V C -1.482 174.551 176.094 -0.101 0.000 1.044 81 V CA -1.329 60.917 62.300 -0.089 0.000 1.026 81 V CB -0.024 31.704 31.823 -0.159 0.000 0.981 81 V HN 0.615 nan 8.190 nan 0.000 0.480 82 P HA 0.269 nan 4.420 nan 0.000 0.272 82 P C -0.494 176.726 177.300 -0.132 0.000 1.230 82 P CA -0.288 62.754 63.100 -0.097 0.000 0.788 82 P CB 0.812 32.463 31.700 -0.082 0.000 0.949 83 A N 2.490 125.256 122.820 -0.090 0.000 2.401 83 A HA 0.426 4.746 4.320 0.001 0.000 0.259 83 A C 0.211 177.735 177.584 -0.101 0.000 1.103 83 A CA -0.516 51.464 52.037 -0.096 0.000 0.789 83 A CB -0.377 18.594 19.000 -0.048 0.000 1.035 83 A HN 0.503 nan 8.150 nan 0.000 0.491 84 L N 2.624 123.751 121.223 -0.160 0.000 2.295 84 L HA 0.344 4.684 4.340 0.001 0.000 0.285 84 L C 0.873 177.750 176.870 0.011 0.000 1.035 84 L CA -0.308 54.426 54.840 -0.176 0.000 0.806 84 L CB 1.184 42.858 42.059 -0.642 0.000 1.214 84 L HN 0.949 nan 8.230 nan 0.000 0.426 85 H N 2.597 121.600 119.070 -0.113 0.000 2.767 85 H HA 0.089 4.646 4.556 0.001 0.000 0.260 85 H C -0.272 174.800 175.328 -0.426 0.000 1.172 85 H CA -0.394 55.533 56.048 -0.202 0.000 1.048 85 H CB 0.575 30.191 29.762 -0.244 0.000 1.697 85 H HN 0.579 nan 8.280 nan 0.000 0.606 86 H N 3.186 122.111 119.070 -0.242 0.000 2.683 86 H HA 0.072 4.628 4.556 0.000 0.000 0.339 86 H C -1.545 173.712 175.328 -0.118 0.000 1.081 86 H CA -1.486 54.485 56.048 -0.128 0.000 1.432 86 H CB 1.794 31.621 29.762 0.110 0.000 1.462 86 H HN 0.167 nan 8.280 nan 0.000 0.557 87 P HA -0.262 nan 4.420 nan 0.000 0.219 87 P C 1.599 178.847 177.300 -0.086 0.000 1.153 87 P CA 1.335 64.341 63.100 -0.156 0.000 0.865 87 P CB 0.061 31.627 31.700 -0.224 0.000 0.788 88 V N -1.327 118.578 119.914 -0.016 0.000 2.568 88 V HA -0.209 3.912 4.120 0.001 0.000 0.253 88 V C 2.050 177.815 176.094 -0.548 0.000 1.072 88 V CA 1.685 63.761 62.300 -0.374 0.000 1.084 88 V CB -1.255 30.166 31.823 -0.668 0.000 0.676 88 V HN -0.060 nan 8.190 nan 0.000 0.469 89 F N -0.677 119.230 119.950 -0.072 0.000 2.698 89 F HA 0.104 4.631 4.527 0.000 0.000 0.295 89 F C 2.420 178.198 175.800 -0.037 0.000 1.124 89 F CA 0.617 58.562 58.000 -0.092 0.000 1.426 89 F CB -0.092 38.956 39.000 0.081 0.000 1.120 89 F HN 0.126 nan 8.300 nan 0.000 0.583 90 Q N 0.643 120.477 119.800 0.056 0.000 2.079 90 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 90 Q C 0.504 176.508 176.000 0.007 0.000 0.974 90 Q CA 0.979 56.792 55.803 0.016 0.000 0.840 90 Q CB -0.027 28.665 28.738 -0.077 0.000 0.898 90 Q HN 0.475 nan 8.270 nan 0.000 0.430 91 Q N 0.477 120.247 119.800 -0.049 0.000 2.309 91 Q HA 0.418 4.758 4.340 0.001 0.000 0.264 91 Q C -0.992 174.944 176.000 -0.108 0.000 1.008 91 Q CA -0.821 54.950 55.803 -0.053 0.000 0.853 91 Q CB 1.618 30.324 28.738 -0.053 0.000 1.314 91 Q HN -0.198 nan 8.270 nan 0.000 0.448 92 E N 1.713 121.865 120.200 -0.080 0.000 2.418 92 E HA 0.268 4.618 4.350 0.001 0.000 0.261 92 E C -1.093 175.438 176.600 -0.116 0.000 1.070 92 E CA 0.672 57.001 56.400 -0.118 0.000 0.931 92 E CB 0.654 30.330 29.700 -0.040 0.000 0.954 92 E HN 0.794 nan 8.360 nan 0.000 0.439 93 S N 2.600 118.216 115.700 -0.140 0.000 2.633 93 S HA 0.122 4.592 4.470 0.001 0.000 0.271 93 S C 0.134 174.705 174.600 -0.049 0.000 1.112 93 S CA -0.400 57.757 58.200 -0.072 0.000 0.828 93 S CB -0.339 62.808 63.200 -0.088 0.000 1.086 93 S HN 0.449 nan 8.310 nan 0.000 0.461 94 F N 2.249 122.137 119.950 -0.103 0.000 2.043 94 F HA -0.063 4.464 4.527 0.001 0.000 0.297 94 F C 2.557 178.293 175.800 -0.108 0.000 1.121 94 F CA 2.904 60.856 58.000 -0.081 0.000 1.199 94 F CB -1.143 37.822 39.000 -0.059 0.000 0.968 94 F HN 0.774 nan 8.300 nan 0.000 0.478 95 T N 0.527 115.062 114.554 -0.032 0.000 2.760 95 T HA -0.298 4.052 4.350 0.001 0.000 0.269 95 T C 2.115 176.625 174.700 -0.316 0.000 1.047 95 T CA 1.879 63.880 62.100 -0.165 0.000 1.139 95 T CB -0.407 68.401 68.868 -0.100 0.000 0.855 95 T HN 0.292 nan 8.240 nan 0.000 0.471 96 R N 0.389 120.663 120.500 -0.377 0.000 2.075 96 R HA -0.006 4.334 4.340 0.001 0.000 0.226 96 R C 2.611 178.572 176.300 -0.565 0.000 1.114 96 R CA 1.022 56.765 56.100 -0.595 0.000 0.972 96 R CB -0.055 29.800 30.300 -0.741 0.000 0.869 96 R HN 0.482 nan 8.270 nan 0.000 0.437 97 Q N -0.278 119.292 119.800 -0.383 0.000 2.061 97 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 97 Q C 2.148 178.041 176.000 -0.179 0.000 0.984 97 Q CA 1.878 57.562 55.803 -0.200 0.000 0.846 97 Q CB -0.065 28.562 28.738 -0.186 0.000 0.902 97 Q HN 0.167 nan 8.270 nan 0.000 0.421 98 V N 1.387 121.083 119.914 -0.363 0.000 2.214 98 V HA -0.313 3.807 4.120 0.001 0.000 0.245 98 V C 2.293 178.331 176.094 -0.093 0.000 1.047 98 V CA 1.911 64.040 62.300 -0.286 0.000 0.998 98 V CB -0.769 30.813 31.823 -0.402 0.000 0.633 98 V HN 0.382 nan 8.190 nan 0.000 0.446 99 L N -1.614 119.558 121.223 -0.084 0.000 2.103 99 L HA -0.283 4.058 4.340 0.001 0.000 0.215 99 L C 2.503 179.508 176.870 0.224 0.000 1.080 99 L CA 2.003 56.880 54.840 0.060 0.000 0.764 99 L CB -0.612 41.503 42.059 0.093 0.000 0.890 99 L HN 0.466 nan 8.230 nan 0.000 0.435 100 W N 0.320 121.634 121.300 0.023 0.000 2.413 100 W HA -0.105 4.555 4.660 0.000 0.000 0.315 100 W C 2.672 179.171 176.519 -0.034 0.000 1.186 100 W CA 0.436 57.778 57.345 -0.005 0.000 1.326 100 W CB -0.804 28.658 29.460 0.002 0.000 1.153 100 W HN -0.014 nan 8.180 nan 0.000 0.489 101 K N 0.302 120.819 120.400 0.195 0.000 2.044 101 K HA -0.205 4.115 4.320 0.001 0.000 0.210 101 K C 1.927 178.557 176.600 0.049 0.000 1.049 101 K CA 1.289 57.626 56.287 0.083 0.000 0.927 101 K CB -1.311 31.209 32.500 0.033 0.000 0.713 101 K HN 0.134 nan 8.250 nan 0.000 0.443 102 L N 1.383 122.629 121.223 0.038 0.000 1.990 102 L HA -0.189 4.152 4.340 0.001 0.000 0.213 102 L C 2.311 179.194 176.870 0.022 0.000 1.072 102 L CA 1.508 56.357 54.840 0.014 0.000 0.755 102 L CB -0.967 41.096 42.059 0.005 0.000 0.889 102 L HN 0.127 nan 8.230 nan 0.000 0.432 103 L N -0.047 121.203 121.223 0.044 0.000 2.012 103 L HA -0.254 4.086 4.340 0.001 0.000 0.210 103 L C 2.696 179.575 176.870 0.016 0.000 1.073 103 L CA 2.472 57.325 54.840 0.021 0.000 0.748 103 L CB -0.781 41.281 42.059 0.005 0.000 0.891 103 L HN 0.511 nan 8.230 nan 0.000 0.431 104 K N -1.196 119.211 120.400 0.013 0.000 2.025 104 K HA -0.128 4.193 4.320 0.001 0.000 0.207 104 K C 1.695 178.305 176.600 0.017 0.000 1.049 104 K CA 2.069 58.357 56.287 0.001 0.000 0.933 104 K CB -0.114 32.378 32.500 -0.012 0.000 0.714 104 K HN 0.291 nan 8.250 nan 0.000 0.438 105 V N 1.264 121.189 119.914 0.018 0.000 2.283 105 V HA -0.063 4.057 4.120 0.001 0.000 0.239 105 V C 1.140 177.244 176.094 0.018 0.000 1.035 105 V CA 0.622 62.932 62.300 0.016 0.000 1.018 105 V CB 0.050 31.879 31.823 0.009 0.000 0.658 105 V HN 0.057 nan 8.190 nan 0.000 0.459 106 V N 3.091 123.006 119.914 0.002 0.000 2.393 106 V HA 0.043 4.164 4.120 0.001 0.000 0.257 106 V C 0.547 176.654 176.094 0.022 0.000 1.040 106 V CA 0.363 62.655 62.300 -0.013 0.000 1.097 106 V CB -1.147 30.639 31.823 -0.063 0.000 1.101 106 V HN 0.417 nan 8.190 nan 0.000 0.479 107 K N 3.230 123.665 120.400 0.058 0.000 2.488 107 K HA 0.436 4.756 4.320 0.001 0.000 0.255 107 K C 0.162 176.863 176.600 0.168 0.000 1.036 107 K CA -0.784 55.585 56.287 0.137 0.000 0.990 107 K CB 0.652 33.239 32.500 0.145 0.000 1.304 107 K HN 0.397 nan 8.250 nan 0.000 0.505 108 F N 0.656 120.674 119.950 0.114 0.000 2.628 108 F HA -0.014 4.513 4.527 0.000 0.000 0.362 108 F C 1.453 177.298 175.800 0.074 0.000 1.148 108 F CA 2.019 60.097 58.000 0.130 0.000 1.352 108 F CB 0.221 39.284 39.000 0.105 0.000 1.081 108 F HN 0.814 nan 8.300 nan 0.000 0.605 109 G N 2.787 111.401 108.800 -0.310 0.000 2.238 109 G HA2 -0.335 3.625 3.960 0.001 0.000 0.270 109 G HA3 -0.335 3.625 3.960 0.001 0.000 0.270 109 G C 0.298 175.148 174.900 -0.083 0.000 0.977 109 G CA 0.692 45.746 45.100 -0.077 0.000 0.639 109 G HN 0.687 nan 8.290 nan 0.000 0.544 110 E N -0.633 119.501 120.200 -0.109 0.000 2.322 110 E HA 0.638 4.989 4.350 0.001 0.000 0.257 110 E C 0.276 176.707 176.600 -0.283 0.000 1.155 110 E CA -0.148 56.172 56.400 -0.132 0.000 0.936 110 E CB 1.985 31.654 29.700 -0.050 0.000 1.130 110 E HN 0.942 nan 8.360 nan 0.000 0.465 111 V N -1.504 118.272 119.914 -0.229 0.000 3.120 111 V HA 0.725 4.846 4.120 0.001 0.000 0.303 111 V C -1.057 174.943 176.094 -0.157 0.000 1.238 111 V CA -0.853 61.297 62.300 -0.250 0.000 1.008 111 V CB 1.754 33.399 31.823 -0.297 0.000 1.064 111 V HN 0.740 nan 8.190 nan 0.000 0.434 112 I N 2.394 122.865 120.570 -0.165 0.000 2.913 112 I HA 0.764 4.934 4.170 0.001 0.000 0.302 112 I C -0.084 175.938 176.117 -0.158 0.000 1.246 112 I CA -0.208 61.018 61.300 -0.123 0.000 1.010 112 I CB 2.574 40.513 38.000 -0.102 0.000 1.259 112 I HN 1.179 nan 8.210 nan 0.000 0.434 113 S N 4.017 119.656 115.700 -0.101 0.000 2.616 113 S HA 0.334 4.804 4.470 0.001 0.000 0.277 113 S C 0.790 175.355 174.600 -0.058 0.000 1.234 113 S CA -0.283 57.860 58.200 -0.096 0.000 1.028 113 S CB 1.072 64.275 63.200 0.005 0.000 0.988 113 S HN 0.617 nan 8.310 nan 0.000 0.522 114 Y N 1.315 121.626 120.300 0.019 0.000 2.030 114 Y HA -0.297 4.253 4.550 0.000 0.000 0.272 114 Y C 2.943 178.866 175.900 0.038 0.000 1.185 114 Y CA 2.473 60.592 58.100 0.030 0.000 1.120 114 Y CB -0.797 37.685 38.460 0.037 0.000 0.955 114 Y HN 0.878 nan 8.280 nan 0.000 0.495 115 Q N 0.164 120.095 119.800 0.217 0.000 2.135 115 Q HA -0.284 4.057 4.340 0.001 0.000 0.204 115 Q C 2.057 178.113 176.000 0.094 0.000 0.981 115 Q CA 1.963 57.847 55.803 0.136 0.000 0.856 115 Q CB -0.179 28.621 28.738 0.103 0.000 0.902 115 Q HN 0.635 nan 8.270 nan 0.000 0.425 116 Q N -0.055 119.784 119.800 0.065 0.000 2.050 116 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 116 Q C 2.222 178.243 176.000 0.035 0.000 0.980 116 Q CA 1.384 57.210 55.803 0.037 0.000 0.840 116 Q CB -0.168 28.577 28.738 0.011 0.000 0.898 116 Q HN 0.357 nan 8.270 nan 0.000 0.424 117 L N 0.834 122.076 121.223 0.031 0.000 2.046 117 L HA -0.124 4.216 4.340 0.001 0.000 0.208 117 L C 2.187 179.081 176.870 0.041 0.000 1.077 117 L CA 2.041 56.892 54.840 0.018 0.000 0.747 117 L CB -0.955 41.107 42.059 0.005 0.000 0.896 117 L HN 0.132 nan 8.230 nan 0.000 0.432 118 A N -0.183 122.698 122.820 0.101 0.000 1.859 118 A HA -0.246 4.075 4.320 0.001 0.000 0.217 118 A C 2.483 180.152 177.584 0.141 0.000 1.198 118 A CA 2.664 54.804 52.037 0.171 0.000 0.629 118 A CB -1.475 17.649 19.000 0.206 0.000 0.830 118 A HN 0.607 nan 8.150 nan 0.000 0.446 119 A N -0.864 122.018 122.820 0.103 0.000 1.883 119 A HA -0.088 4.232 4.320 0.001 0.000 0.217 119 A C 2.132 179.753 177.584 0.062 0.000 1.186 119 A CA 1.868 53.954 52.037 0.082 0.000 0.624 119 A CB -0.779 18.257 19.000 0.060 0.000 0.822 119 A HN 0.822 nan 8.150 nan 0.000 0.444 120 L N -0.299 120.949 121.223 0.042 0.000 2.137 120 L HA -0.188 4.152 4.340 0.001 0.000 0.213 120 L C 2.517 179.396 176.870 0.015 0.000 1.085 120 L CA 2.202 57.057 54.840 0.025 0.000 0.760 120 L CB -0.531 41.536 42.059 0.013 0.000 0.893 120 L HN 0.371 nan 8.230 nan 0.000 0.434 121 A N -2.276 120.544 122.820 0.000 0.000 2.072 121 A HA 0.423 4.743 4.320 0.001 0.000 0.216 121 A C 1.925 179.519 177.584 0.016 0.000 1.156 121 A CA 1.114 53.119 52.037 -0.053 0.000 0.701 121 A CB -0.318 18.541 19.000 -0.235 0.000 0.816 121 A HN 0.661 nan 8.150 nan 0.000 0.458 122 G N -1.091 107.756 108.800 0.077 0.000 3.465 122 G HA2 -0.169 3.791 3.960 0.001 0.000 0.196 122 G HA3 -0.169 3.791 3.960 0.001 0.000 0.196 122 G C 0.008 174.989 174.900 0.136 0.000 1.170 122 G CA 0.098 45.260 45.100 0.102 0.000 0.887 122 G HN 0.447 nan 8.290 nan 0.000 0.444 123 N N 2.484 121.323 118.700 0.231 0.000 2.500 123 N HA 0.413 5.153 4.740 0.001 0.000 0.236 123 N C -1.213 174.390 175.510 0.156 0.000 1.022 123 N CA -1.787 51.375 53.050 0.186 0.000 0.935 123 N CB 2.275 40.873 38.487 0.186 0.000 1.147 123 N HN 0.170 nan 8.380 nan 0.000 0.512 124 P HA -0.032 nan 4.420 nan 0.000 0.229 124 P C 0.118 177.454 177.300 0.061 0.000 1.160 124 P CA 0.948 64.094 63.100 0.077 0.000 0.777 124 P CB 0.479 32.212 31.700 0.054 0.000 0.814 125 K N -0.451 119.973 120.400 0.040 0.000 2.387 125 K HA 0.311 4.632 4.320 0.001 0.000 0.198 125 K C 1.624 178.223 176.600 -0.002 0.000 1.022 125 K CA 0.110 56.406 56.287 0.014 0.000 1.128 125 K CB 0.243 32.740 32.500 -0.006 0.000 0.853 125 K HN -0.024 nan 8.250 nan 0.000 0.523 126 A N 1.108 123.941 122.820 0.022 0.000 2.251 126 A HA 0.246 4.566 4.320 0.001 0.000 0.209 126 A C 2.127 179.759 177.584 0.079 0.000 1.187 126 A CA 0.708 52.738 52.037 -0.013 0.000 0.823 126 A CB -0.290 18.683 19.000 -0.045 0.000 0.846 126 A HN 0.253 nan 8.150 nan 0.000 0.486 127 A N 0.916 123.793 122.820 0.095 0.000 1.957 127 A HA -0.335 3.985 4.320 0.001 0.000 0.224 127 A C 2.200 179.819 177.584 0.059 0.000 1.287 127 A CA 2.278 54.382 52.037 0.112 0.000 0.682 127 A CB -0.570 18.482 19.000 0.086 0.000 0.833 127 A HN 0.578 nan 8.150 nan 0.000 0.482 128 R N -0.998 119.495 120.500 -0.011 0.000 2.115 128 R HA 0.026 4.367 4.340 0.001 0.000 0.226 128 R C 2.378 178.653 176.300 -0.042 0.000 1.100 128 R CA 1.161 57.217 56.100 -0.074 0.000 0.980 128 R CB -0.354 29.900 30.300 -0.077 0.000 0.875 128 R HN 0.522 nan 8.270 nan 0.000 0.445 129 A N 0.247 123.069 122.820 0.003 0.000 1.902 129 A HA -0.102 4.218 4.320 0.001 0.000 0.217 129 A C 2.169 179.866 177.584 0.188 0.000 1.181 129 A CA 1.436 53.499 52.037 0.045 0.000 0.623 129 A CB -0.518 18.433 19.000 -0.082 0.000 0.818 129 A HN 0.196 nan 8.150 nan 0.000 0.443 130 V N 0.132 120.209 119.914 0.272 0.000 2.453 130 V HA -0.237 3.883 4.120 0.001 0.000 0.252 130 V C 2.752 178.969 176.094 0.206 0.000 1.068 130 V CA 1.929 64.387 62.300 0.263 0.000 1.070 130 V CB -1.492 30.498 31.823 0.279 0.000 0.664 130 V HN 0.629 nan 8.190 nan 0.000 0.461 131 G N -0.068 108.782 108.800 0.083 0.000 2.432 131 G HA2 -0.134 3.826 3.960 0.001 0.000 0.219 131 G HA3 -0.134 3.826 3.960 0.001 0.000 0.219 131 G C 1.575 176.491 174.900 0.026 0.000 1.135 131 G CA 0.923 46.002 45.100 -0.035 0.000 0.767 131 G HN 0.587 nan 8.290 nan 0.000 0.550 132 G N 1.097 109.908 108.800 0.019 0.000 2.404 132 G HA2 0.084 4.044 3.960 0.001 0.000 0.215 132 G HA3 0.084 4.044 3.960 0.001 0.000 0.215 132 G C 2.087 177.001 174.900 0.023 0.000 1.174 132 G CA 1.405 46.511 45.100 0.011 0.000 0.780 132 G HN 0.603 nan 8.290 nan 0.000 0.537 133 A N 0.609 123.462 122.820 0.056 0.000 1.958 133 A HA -0.124 4.196 4.320 0.001 0.000 0.221 133 A C 2.423 180.011 177.584 0.006 0.000 1.178 133 A CA 2.220 54.269 52.037 0.020 0.000 0.642 133 A CB -0.344 18.670 19.000 0.024 0.000 0.816 133 A HN 0.324 nan 8.150 nan 0.000 0.453 134 M N -1.331 118.304 119.600 0.059 0.000 2.156 134 M HA -0.040 4.441 4.480 0.001 0.000 0.264 134 M C 2.189 178.492 176.300 0.005 0.000 1.067 134 M CA 1.495 56.836 55.300 0.068 0.000 1.131 134 M CB -1.192 31.518 32.600 0.183 0.000 1.368 134 M HN 0.533 nan 8.290 nan 0.000 0.416 135 R N -0.041 120.456 120.500 -0.005 0.000 2.120 135 R HA -0.093 4.247 4.340 0.001 0.000 0.234 135 R C 1.948 178.207 176.300 -0.070 0.000 1.123 135 R CA 1.491 57.560 56.100 -0.050 0.000 0.975 135 R CB -0.326 29.951 30.300 -0.038 0.000 0.866 135 R HN 0.453 nan 8.270 nan 0.000 0.446 136 G N -0.008 108.754 108.800 -0.063 0.000 2.985 136 G HA2 -0.149 3.811 3.960 0.001 0.000 0.209 136 G HA3 -0.149 3.811 3.960 0.001 0.000 0.209 136 G C 0.121 174.939 174.900 -0.136 0.000 1.165 136 G CA -0.425 44.620 45.100 -0.093 0.000 0.776 136 G HN 0.241 nan 8.290 nan 0.000 0.541 137 N N 1.741 120.378 118.700 -0.104 0.000 2.411 137 N HA 0.070 4.811 4.740 0.001 0.000 0.265 137 N C -0.734 174.704 175.510 -0.119 0.000 1.266 137 N CA -1.497 51.493 53.050 -0.099 0.000 0.889 137 N CB 1.530 40.000 38.487 -0.028 0.000 1.069 137 N HN 0.023 nan 8.380 nan 0.000 0.476 138 P HA -0.011 nan 4.420 nan 0.000 0.235 138 P C -0.180 177.093 177.300 -0.045 0.000 1.177 138 P CA 0.535 63.531 63.100 -0.173 0.000 0.785 138 P CB 0.273 31.670 31.700 -0.504 0.000 0.885 139 V N -3.254 116.654 119.914 -0.010 0.000 2.320 139 V HA 0.486 4.607 4.120 0.001 0.000 0.257 139 V C -3.078 172.996 176.094 -0.033 0.000 0.996 139 V CA -2.977 59.316 62.300 -0.012 0.000 0.928 139 V CB 0.513 32.329 31.823 -0.013 0.000 1.169 139 V HN -0.174 nan 8.190 nan 0.000 0.475 140 P HA 0.441 nan 4.420 nan 0.000 0.271 140 P C 1.259 178.534 177.300 -0.041 0.000 1.244 140 P CA 0.187 63.294 63.100 0.011 0.000 0.793 140 P CB 0.666 32.386 31.700 0.034 0.000 0.984 141 I N -3.599 116.954 120.570 -0.028 0.000 4.172 141 I HA -0.378 3.792 4.170 0.001 0.000 0.099 141 I C 1.470 177.495 176.117 -0.153 0.000 0.511 141 I CA 1.278 62.462 61.300 -0.193 0.000 1.179 141 I CB -1.460 36.355 38.000 -0.309 0.000 1.046 141 I HN 0.298 nan 8.210 nan 0.000 0.184 142 L N 1.473 122.534 121.223 -0.270 0.000 2.023 142 L HA 0.217 4.558 4.340 0.001 0.000 0.205 142 L C 1.156 177.845 176.870 -0.301 0.000 1.073 142 L CA 1.980 56.451 54.840 -0.616 0.000 0.745 142 L CB -0.046 41.641 42.059 -0.619 0.000 0.900 142 L HN 0.229 nan 8.230 nan 0.000 0.435 143 I N 2.965 123.453 120.570 -0.137 0.000 2.282 143 I HA 0.202 4.372 4.170 0.001 0.000 0.290 143 I C -1.916 174.232 176.117 0.051 0.000 1.090 143 I CA -1.713 59.569 61.300 -0.030 0.000 1.231 143 I CB 0.749 38.760 38.000 0.017 0.000 1.434 143 I HN 0.135 nan 8.210 nan 0.000 0.487 144 P HA -0.073 nan 4.420 nan 0.000 0.238 144 P C 0.955 178.244 177.300 -0.019 0.000 1.434 144 P CA 0.056 63.195 63.100 0.065 0.000 1.292 144 P CB -0.371 31.261 31.700 -0.114 0.000 1.804 145 C N 0.291 119.690 119.300 0.164 0.000 2.626 145 C HA 0.081 4.541 4.460 0.001 0.000 0.266 145 C C 2.227 177.324 174.990 0.180 0.000 1.317 145 C CA -0.171 58.924 59.018 0.127 0.000 1.716 145 C CB -1.996 25.840 27.740 0.160 0.000 1.819 145 C HN 0.532 nan 8.230 nan 0.000 0.578 146 H N 0.979 120.104 119.070 0.092 0.000 2.525 146 H HA 0.164 4.721 4.556 0.001 0.000 0.275 146 H C 1.611 176.891 175.328 -0.080 0.000 0.984 146 H CA 0.487 56.535 56.048 0.000 0.000 1.264 146 H CB -0.572 29.153 29.762 -0.062 0.000 1.432 146 H HN 0.449 nan 8.280 nan 0.000 0.549 147 R N 1.105 121.245 120.500 -0.599 0.000 2.313 147 R HA 0.180 4.520 4.340 0.001 0.000 0.199 147 R C -0.135 175.975 176.300 -0.317 0.000 0.958 147 R CA -0.018 55.796 56.100 -0.477 0.000 1.047 147 R CB 0.544 30.537 30.300 -0.511 0.000 0.955 147 R HN 0.031 nan 8.270 nan 0.000 0.481 148 V N 2.637 122.377 119.914 -0.290 0.000 2.333 148 V HA 0.192 4.312 4.120 0.001 0.000 0.274 148 V C 0.217 175.997 176.094 -0.524 0.000 1.028 148 V CA -0.709 61.342 62.300 -0.414 0.000 0.851 148 V CB 1.190 32.736 31.823 -0.462 0.000 1.000 148 V HN -0.063 nan 8.190 nan 0.000 0.456 149 V N 1.960 121.617 119.914 -0.430 0.000 2.994 149 V HA 0.562 4.682 4.120 0.001 0.000 0.318 149 V C 0.241 176.240 176.094 -0.158 0.000 1.085 149 V CA -1.022 61.129 62.300 -0.248 0.000 0.998 149 V CB 1.578 33.336 31.823 -0.107 0.000 1.063 149 V HN 0.722 nan 8.190 nan 0.000 0.447 150 C N 2.260 121.636 119.300 0.127 0.000 2.627 150 C HA 0.226 4.686 4.460 0.001 0.000 0.404 150 C C 2.396 177.468 174.990 0.136 0.000 1.340 150 C CA 0.890 60.074 59.018 0.276 0.000 1.758 150 C CB -0.018 27.860 27.740 0.230 0.000 2.501 150 C HN 1.171 nan 8.230 nan 0.000 0.588 151 S N 2.602 118.389 115.700 0.145 0.000 2.392 151 S HA -0.172 4.298 4.470 0.001 0.000 0.232 151 S C 2.202 176.839 174.600 0.063 0.000 1.041 151 S CA 2.300 60.550 58.200 0.083 0.000 1.026 151 S CB -0.172 63.080 63.200 0.088 0.000 0.845 151 S HN 1.030 nan 8.310 nan 0.000 0.465 152 S N -0.089 115.653 115.700 0.069 0.000 2.465 152 S HA 0.080 4.551 4.470 0.001 0.000 0.241 152 S C 1.749 176.376 174.600 0.045 0.000 1.000 152 S CA 1.573 59.803 58.200 0.051 0.000 0.964 152 S CB -0.891 62.339 63.200 0.050 0.000 0.763 152 S HN 1.303 nan 8.310 nan 0.000 0.512 153 G N 0.596 109.426 108.800 0.050 0.000 2.241 153 G HA2 -0.124 3.837 3.960 0.001 0.000 0.244 153 G HA3 -0.124 3.837 3.960 0.001 0.000 0.244 153 G C 0.401 175.329 174.900 0.045 0.000 0.998 153 G CA 0.110 45.234 45.100 0.040 0.000 0.621 153 G HN 1.307 nan 8.290 nan 0.000 0.519 154 A N -0.580 122.272 122.820 0.053 0.000 2.262 154 A HA 0.731 5.051 4.320 0.001 0.000 0.273 154 A C 0.367 177.993 177.584 0.071 0.000 1.202 154 A CA 0.645 52.714 52.037 0.054 0.000 0.811 154 A CB 0.738 19.768 19.000 0.050 0.000 1.159 154 A HN 1.212 nan 8.150 nan 0.000 0.505 155 V N 0.356 120.311 119.914 0.069 0.000 2.376 155 V HA 0.480 4.600 4.120 0.001 0.000 0.287 155 V C 1.144 177.291 176.094 0.090 0.000 1.015 155 V CA 0.031 62.382 62.300 0.084 0.000 0.834 155 V CB 0.534 32.398 31.823 0.068 0.000 1.001 155 V HN 1.167 nan 8.190 nan 0.000 0.428 156 G N 4.098 112.969 108.800 0.118 0.000 2.654 156 G HA2 0.122 4.082 3.960 0.001 0.000 0.215 156 G HA3 0.122 4.082 3.960 0.001 0.000 0.215 156 G C 0.346 175.307 174.900 0.102 0.000 1.310 156 G CA 0.373 45.530 45.100 0.095 0.000 0.866 156 G HN 0.611 nan 8.290 nan 0.000 0.558 157 N N -3.014 115.772 118.700 0.143 0.000 3.364 157 N HA 0.365 5.106 4.740 0.001 0.000 0.294 157 N C -2.215 173.456 175.510 0.269 0.000 1.562 157 N CA -0.451 52.694 53.050 0.159 0.000 0.862 157 N CB 2.048 40.596 38.487 0.101 0.000 1.691 157 N HN 0.244 nan 8.380 nan 0.000 0.572 158 Y N 0.144 120.488 120.300 0.074 0.000 2.376 158 Y HA 0.232 4.782 4.550 0.000 0.000 0.321 158 Y C 0.568 176.502 175.900 0.056 0.000 1.189 158 Y CA -0.365 57.782 58.100 0.078 0.000 1.069 158 Y CB 1.308 39.819 38.460 0.085 0.000 1.292 158 Y HN 0.576 nan 8.280 nan 0.000 0.430 159 S N 2.803 118.258 115.700 -0.408 0.000 2.359 159 S HA -0.177 4.293 4.470 0.001 0.000 0.223 159 S C 1.875 176.308 174.600 -0.278 0.000 1.039 159 S CA 1.971 59.988 58.200 -0.306 0.000 1.042 159 S CB -0.543 62.471 63.200 -0.311 0.000 0.915 159 S HN 0.998 nan 8.310 nan 0.000 0.439 160 G N 0.472 108.922 108.800 -0.583 0.000 2.653 160 G HA2 0.332 4.292 3.960 0.001 0.000 0.212 160 G HA3 0.332 4.292 3.960 0.001 0.000 0.212 160 G C 0.617 175.674 174.900 0.261 0.000 1.138 160 G CA 0.414 45.484 45.100 -0.050 0.000 0.782 160 G HN 0.980 nan 8.290 nan 0.000 0.535 161 G N -0.659 108.318 108.800 0.294 0.000 3.439 161 G HA2 -0.156 3.804 3.960 0.001 0.000 0.684 161 G HA3 -0.156 3.804 3.960 0.001 0.000 0.684 161 G C 0.717 175.799 174.900 0.303 0.000 1.005 161 G CA -0.234 45.014 45.100 0.245 0.000 0.837 161 G HN 0.363 nan 8.290 nan 0.000 0.470 162 L N 1.584 122.948 121.223 0.234 0.000 2.095 162 L HA -0.373 3.967 4.340 0.001 0.000 0.229 162 L C 3.451 180.365 176.870 0.074 0.000 1.097 162 L CA 3.025 57.946 54.840 0.134 0.000 0.813 162 L CB -0.852 41.269 42.059 0.104 0.000 0.907 162 L HN 1.221 nan 8.230 nan 0.000 0.445 163 A N -0.832 122.044 122.820 0.094 0.000 2.009 163 A HA -0.219 4.101 4.320 0.001 0.000 0.222 163 A C 2.196 179.841 177.584 0.102 0.000 1.175 163 A CA 2.494 54.586 52.037 0.092 0.000 0.651 163 A CB -0.864 18.185 19.000 0.082 0.000 0.815 163 A HN 0.328 nan 8.150 nan 0.000 0.459 164 V N -0.864 119.101 119.914 0.084 0.000 2.878 164 V HA -0.096 4.024 4.120 0.001 0.000 0.250 164 V C 2.335 178.378 176.094 -0.085 0.000 1.075 164 V CA 1.890 64.227 62.300 0.061 0.000 1.096 164 V CB -0.401 31.518 31.823 0.159 0.000 0.724 164 V HN 0.672 nan 8.190 nan 0.000 0.467 165 K N 0.586 120.760 120.400 -0.377 0.000 2.031 165 K HA -0.143 4.178 4.320 0.001 0.000 0.205 165 K C 2.093 178.616 176.600 -0.128 0.000 1.049 165 K CA 1.426 57.367 56.287 -0.576 0.000 0.939 165 K CB -0.035 31.990 32.500 -0.792 0.000 0.717 165 K HN 0.517 nan 8.250 nan 0.000 0.438 166 E N -0.519 119.660 120.200 -0.035 0.000 2.118 166 E HA -0.238 4.112 4.350 0.001 0.000 0.195 166 E C 1.692 178.359 176.600 0.111 0.000 0.992 166 E CA 1.364 57.789 56.400 0.041 0.000 0.804 166 E CB -0.192 29.539 29.700 0.052 0.000 0.741 166 E HN 0.482 nan 8.360 nan 0.000 0.458 167 W N 1.380 122.668 121.300 -0.021 0.000 2.409 167 W HA -0.082 4.578 4.660 0.000 0.000 0.299 167 W C 1.815 178.371 176.519 0.062 0.000 1.203 167 W CA 0.885 58.242 57.345 0.019 0.000 1.298 167 W CB -0.002 29.461 29.460 0.005 0.000 1.127 167 W HN -0.054 nan 8.180 nan 0.000 0.528 168 L N 0.089 121.608 121.223 0.494 0.000 2.046 168 L HA -0.246 4.094 4.340 0.001 0.000 0.208 168 L C 2.426 179.440 176.870 0.241 0.000 1.077 168 L CA 1.169 56.258 54.840 0.414 0.000 0.747 168 L CB -0.986 41.098 42.059 0.041 0.000 0.896 168 L HN 0.073 nan 8.230 nan 0.000 0.432 169 L N -0.545 120.772 121.223 0.158 0.000 2.046 169 L HA -0.197 4.144 4.340 0.001 0.000 0.208 169 L C 2.880 179.776 176.870 0.044 0.000 1.077 169 L CA 1.116 56.015 54.840 0.098 0.000 0.747 169 L CB -0.680 41.416 42.059 0.061 0.000 0.896 169 L HN 0.243 nan 8.230 nan 0.000 0.432 170 A N -0.302 122.493 122.820 -0.042 0.000 1.865 170 A HA -0.327 3.993 4.320 0.001 0.000 0.217 170 A C 2.110 179.574 177.584 -0.201 0.000 1.191 170 A CA 2.047 53.998 52.037 -0.143 0.000 0.623 170 A CB -1.019 17.829 19.000 -0.252 0.000 0.826 170 A HN 0.564 nan 8.150 nan 0.000 0.444 171 H N -0.074 118.738 119.070 -0.431 0.000 2.492 171 H HA -0.065 4.491 4.556 0.000 0.000 0.296 171 H C 1.283 176.528 175.328 -0.139 0.000 1.095 171 H CA 1.819 57.626 56.048 -0.403 0.000 1.281 171 H CB 0.003 29.480 29.762 -0.475 0.000 1.374 171 H HN 0.600 nan 8.280 nan 0.000 0.545 172 E N -0.760 119.387 120.200 -0.089 0.000 2.451 172 E HA 0.162 4.512 4.350 0.001 0.000 0.194 172 E C 0.479 177.128 176.600 0.081 0.000 1.027 172 E CA 0.223 56.525 56.400 -0.163 0.000 0.914 172 E CB 0.706 30.195 29.700 -0.350 0.000 1.054 172 E HN 0.633 nan 8.360 nan 0.000 0.461 173 G N 2.101 110.908 108.800 0.011 0.000 2.248 173 G HA2 -0.235 3.725 3.960 0.001 0.000 0.263 173 G HA3 -0.235 3.725 3.960 0.001 0.000 0.263 173 G C -0.529 174.237 174.900 -0.224 0.000 1.082 173 G CA 0.249 45.308 45.100 -0.068 0.000 0.863 173 G HN 0.389 nan 8.290 nan 0.000 0.495 174 H N -1.583 117.440 119.070 -0.078 0.000 3.017 174 H HA 0.773 5.329 4.556 0.000 0.000 0.346 174 H C -0.052 175.244 175.328 -0.053 0.000 1.286 174 H CA -0.757 55.256 56.048 -0.059 0.000 1.120 174 H CB 1.357 31.085 29.762 -0.056 0.000 1.860 174 H HN 0.343 nan 8.280 nan 0.000 0.542 175 R N 1.673 122.223 120.500 0.083 0.000 2.621 175 R HA 0.447 4.787 4.340 0.001 0.000 0.292 175 R C -0.807 175.522 176.300 0.048 0.000 0.969 175 R CA -0.682 55.440 56.100 0.037 0.000 0.887 175 R CB 1.418 31.721 30.300 0.004 0.000 1.180 175 R HN 0.565 nan 8.270 nan 0.000 0.450 176 L N 2.180 123.423 121.223 0.034 0.000 2.461 176 L HA 0.062 4.402 4.340 0.001 0.000 0.259 176 L C 1.488 178.376 176.870 0.031 0.000 1.248 176 L CA 1.591 56.449 54.840 0.030 0.000 0.823 176 L CB 0.370 42.445 42.059 0.026 0.000 1.111 176 L HN 1.093 nan 8.230 nan 0.000 0.516 177 G N 0.551 109.371 108.800 0.033 0.000 2.530 177 G HA2 -0.395 3.565 3.960 0.001 0.000 0.247 177 G HA3 -0.395 3.565 3.960 0.001 0.000 0.247 177 G C 0.698 175.616 174.900 0.030 0.000 1.067 177 G CA 0.885 46.005 45.100 0.033 0.000 0.650 177 G HN 0.596 nan 8.290 nan 0.000 0.531 178 K N 1.802 122.220 120.400 0.030 0.000 2.526 178 K HA 0.468 4.788 4.320 0.001 0.000 0.214 178 K C -1.806 174.822 176.600 0.047 0.000 1.088 178 K CA -1.743 54.561 56.287 0.028 0.000 1.058 178 K CB 0.743 33.253 32.500 0.016 0.000 1.653 178 K HN 0.183 nan 8.250 nan 0.000 0.521 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.129 63.100 0.049 0.000 0.800 179 P CB 0.000 31.716 31.700 0.027 0.000 0.726