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 2ecu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEAFKEALA RFASGVTVVA ARLGEEERGM TATAFMSLSL EPPLVALAVS DATA SEQUENCE ERAKLLPVLE GAGAFTVSLL REGQEAVSEH FAGRPKEGIA LEEGRVKGAL DATA SEQUENCE AVLRCRLHAL YPGGDHRIVV GLVEEVELGE GGPPLVYFQR GYRRLVWPS 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 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 K N -0.197 120.245 120.400 0.071 0.000 3.071 2 K HA -0.248 4.072 4.320 -0.001 0.000 0.262 2 K C 0.301 176.980 176.600 0.132 0.000 0.977 2 K CA 0.954 57.313 56.287 0.121 0.000 0.721 2 K CB -0.918 31.698 32.500 0.193 0.000 1.293 2 K HN 0.584 nan 8.250 nan 0.000 0.475 3 E N 0.344 120.589 120.200 0.075 0.000 2.070 3 E HA -0.207 4.142 4.350 -0.001 0.000 0.197 3 E C 2.177 178.808 176.600 0.052 0.000 1.004 3 E CA 1.804 58.233 56.400 0.048 0.000 0.805 3 E CB -0.138 29.579 29.700 0.028 0.000 0.744 3 E HN 0.562 nan 8.360 nan 0.000 0.451 4 A N 0.186 123.050 122.820 0.073 0.000 1.902 4 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 4 A C 2.142 179.796 177.584 0.116 0.000 1.181 4 A CA 1.436 53.517 52.037 0.074 0.000 0.623 4 A CB -0.840 18.203 19.000 0.072 0.000 0.818 4 A HN 0.344 nan 8.150 nan 0.000 0.443 5 F N 0.944 120.890 119.950 -0.006 0.000 2.095 5 F HA -0.147 4.379 4.527 -0.001 0.000 0.298 5 F C 2.057 177.853 175.800 -0.006 0.000 1.104 5 F CA 2.092 60.087 58.000 -0.007 0.000 1.232 5 F CB -0.345 38.650 39.000 -0.009 0.000 0.987 5 F HN 0.150 nan 8.300 nan 0.000 0.475 6 K N -0.283 120.043 120.400 -0.124 0.000 2.097 6 K HA -0.221 4.098 4.320 -0.001 0.000 0.206 6 K C 2.027 178.521 176.600 -0.176 0.000 1.049 6 K CA 1.548 57.697 56.287 -0.231 0.000 0.933 6 K CB -0.292 32.158 32.500 -0.084 0.000 0.717 6 K HN 0.210 nan 8.250 nan 0.000 0.442 7 E N 1.241 121.384 120.200 -0.096 0.000 2.072 7 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 7 E C 1.753 178.300 176.600 -0.090 0.000 0.985 7 E CA 1.483 57.831 56.400 -0.087 0.000 0.801 7 E CB -0.171 29.502 29.700 -0.046 0.000 0.750 7 E HN 0.258 nan 8.360 nan 0.000 0.452 8 A N 0.590 123.370 122.820 -0.067 0.000 1.902 8 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 8 A C 2.334 179.886 177.584 -0.054 0.000 1.181 8 A CA 1.534 53.553 52.037 -0.031 0.000 0.623 8 A CB -0.785 18.226 19.000 0.018 0.000 0.818 8 A HN 0.353 nan 8.150 nan 0.000 0.443 9 L N -0.893 120.225 121.223 -0.175 0.000 2.141 9 L HA -0.145 4.194 4.340 -0.001 0.000 0.209 9 L C 2.912 179.758 176.870 -0.040 0.000 1.094 9 L CA 0.855 55.608 54.840 -0.144 0.000 0.763 9 L CB -0.467 41.383 42.059 -0.347 0.000 0.908 9 L HN 0.435 nan 8.230 nan 0.000 0.437 10 A N -0.036 122.716 122.820 -0.113 0.000 2.172 10 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 10 A C 2.166 179.588 177.584 -0.270 0.000 1.154 10 A CA 0.934 52.867 52.037 -0.172 0.000 0.701 10 A CB -0.369 18.497 19.000 -0.223 0.000 0.789 10 A HN 0.363 nan 8.150 nan 0.000 0.465 11 R N -2.134 118.308 120.500 -0.097 0.000 2.317 11 R HA 0.183 4.522 4.340 -0.001 0.000 0.208 11 R C -0.618 175.904 176.300 0.369 0.000 0.914 11 R CA -0.212 55.917 56.100 0.048 0.000 1.060 11 R CB 0.063 30.413 30.300 0.082 0.000 1.015 11 R HN 0.439 nan 8.270 nan 0.000 0.498 12 F N 1.742 121.784 119.950 0.154 0.000 2.334 12 F HA 0.438 4.964 4.527 -0.001 0.000 0.367 12 F C 0.024 175.972 175.800 0.247 0.000 1.115 12 F CA -1.568 56.534 58.000 0.170 0.000 1.116 12 F CB 0.482 39.529 39.000 0.079 0.000 1.230 12 F HN -0.083 nan 8.300 nan 0.000 0.484 13 A N 4.402 127.067 122.820 -0.259 0.000 2.407 13 A HA 0.640 4.960 4.320 -0.001 0.000 0.248 13 A C -0.214 177.128 177.584 -0.403 0.000 1.082 13 A CA 0.436 52.370 52.037 -0.170 0.000 0.785 13 A CB 0.135 18.948 19.000 -0.312 0.000 1.020 13 A HN 1.056 nan 8.150 nan 0.000 0.489 14 S N 0.362 116.014 115.700 -0.079 0.000 2.587 14 S HA 0.708 5.177 4.470 -0.001 0.000 0.269 14 S C 0.054 174.703 174.600 0.083 0.000 1.154 14 S CA -0.237 57.962 58.200 -0.003 0.000 0.824 14 S CB 0.668 63.961 63.200 0.155 0.000 1.118 14 S HN 1.773 nan 8.310 nan 0.000 0.462 15 G N -0.048 108.804 108.800 0.086 0.000 2.653 15 G HA2 0.553 4.513 3.960 -0.001 0.000 0.265 15 G HA3 0.553 4.513 3.960 -0.001 0.000 0.265 15 G C -0.916 174.046 174.900 0.103 0.000 1.237 15 G CA -0.589 44.556 45.100 0.074 0.000 0.946 15 G HN 1.144 nan 8.290 nan 0.000 0.522 16 V N 0.067 120.024 119.914 0.071 0.000 2.588 16 V HA 0.646 4.765 4.120 -0.001 0.000 0.304 16 V C 0.402 176.491 176.094 -0.009 0.000 1.042 16 V CA -0.369 61.970 62.300 0.066 0.000 0.877 16 V CB 1.421 33.321 31.823 0.128 0.000 0.996 16 V HN 1.175 nan 8.190 nan 0.000 0.425 17 T N 1.477 116.009 114.554 -0.035 0.000 2.926 17 T HA 0.828 5.177 4.350 -0.001 0.000 0.289 17 T C -0.984 173.674 174.700 -0.070 0.000 1.054 17 T CA -0.786 61.248 62.100 -0.110 0.000 1.015 17 T CB 2.041 70.769 68.868 -0.233 0.000 1.167 17 T HN 0.336 nan 8.240 nan 0.000 0.526 18 V N 1.882 121.728 119.914 -0.114 0.000 2.443 18 V HA 0.504 4.623 4.120 -0.001 0.000 0.293 18 V C -0.424 175.577 176.094 -0.154 0.000 1.021 18 V CA -0.774 61.436 62.300 -0.152 0.000 0.848 18 V CB 1.655 33.310 31.823 -0.280 0.000 0.998 18 V HN 0.908 nan 8.190 nan 0.000 0.424 19 V N 4.231 124.079 119.914 -0.110 0.000 2.439 19 V HA 0.887 5.007 4.120 -0.001 0.000 0.282 19 V C 0.392 176.436 176.094 -0.082 0.000 1.039 19 V CA -0.206 62.063 62.300 -0.052 0.000 0.913 19 V CB 1.390 33.182 31.823 -0.051 0.000 0.983 19 V HN 1.002 nan 8.190 nan 0.000 0.460 20 A N 3.826 126.632 122.820 -0.023 0.000 2.498 20 A HA 1.040 5.360 4.320 -0.001 0.000 0.298 20 A C -0.524 177.096 177.584 0.060 0.000 1.075 20 A CA -0.211 51.804 52.037 -0.036 0.000 0.714 20 A CB 2.075 21.006 19.000 -0.115 0.000 1.299 20 A HN 1.536 nan 8.150 nan 0.000 0.407 21 A N 0.725 123.571 122.820 0.043 0.000 2.587 21 A HA 0.919 5.239 4.320 -0.001 0.000 0.293 21 A C -0.633 176.977 177.584 0.044 0.000 1.087 21 A CA -0.581 51.501 52.037 0.074 0.000 0.692 21 A CB 1.496 20.547 19.000 0.086 0.000 1.291 21 A HN 1.171 nan 8.150 nan 0.000 0.407 22 R N 0.459 120.986 120.500 0.044 0.000 2.604 22 R HA 0.654 4.993 4.340 -0.001 0.000 0.281 22 R C -2.490 173.827 176.300 0.029 0.000 1.020 22 R CA -0.660 55.460 56.100 0.032 0.000 0.899 22 R CB 1.626 31.942 30.300 0.027 0.000 1.205 22 R HN 0.715 nan 8.270 nan 0.000 0.450 23 L N 4.948 126.185 121.223 0.024 0.000 2.427 23 L HA 0.564 4.903 4.340 -0.001 0.000 0.264 23 L C 0.365 177.245 176.870 0.017 0.000 0.989 23 L CA 1.101 55.953 54.840 0.020 0.000 0.865 23 L CB 1.298 43.368 42.059 0.018 0.000 1.209 23 L HN 0.974 nan 8.230 nan 0.000 0.430 24 G N 3.825 112.634 108.800 0.015 0.000 2.543 24 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.286 24 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.286 24 G C 0.585 175.494 174.900 0.015 0.000 1.153 24 G CA 0.478 45.586 45.100 0.013 0.000 0.968 24 G HN 0.561 nan 8.290 nan 0.000 0.544 25 E N 1.033 121.242 120.200 0.016 0.000 2.481 25 E HA 0.236 4.585 4.350 -0.001 0.000 0.198 25 E C 0.349 176.963 176.600 0.023 0.000 1.027 25 E CA 0.194 56.605 56.400 0.018 0.000 0.900 25 E CB 0.630 30.340 29.700 0.016 0.000 0.993 25 E HN 0.350 nan 8.360 nan 0.000 0.482 26 E N 2.453 122.666 120.200 0.022 0.000 1.996 26 E HA 0.060 4.410 4.350 -0.001 0.000 0.280 26 E C -0.948 175.670 176.600 0.030 0.000 1.092 26 E CA 0.017 56.432 56.400 0.025 0.000 0.862 26 E CB 0.340 30.051 29.700 0.019 0.000 1.066 26 E HN 0.004 nan 8.360 nan 0.000 0.396 27 E N 3.904 124.128 120.200 0.040 0.000 2.199 27 E HA 0.447 4.797 4.350 -0.001 0.000 0.269 27 E C -0.880 175.757 176.600 0.062 0.000 0.899 27 E CA -0.981 55.447 56.400 0.047 0.000 0.772 27 E CB 0.752 30.482 29.700 0.051 0.000 1.155 27 E HN 0.302 nan 8.360 nan 0.000 0.408 28 R N 1.985 122.516 120.500 0.051 0.000 2.628 28 R HA 0.553 4.892 4.340 -0.001 0.000 0.288 28 R C -0.645 175.678 176.300 0.037 0.000 0.980 28 R CA -0.872 55.266 56.100 0.063 0.000 0.891 28 R CB 2.018 32.339 30.300 0.036 0.000 1.188 28 R HN 0.646 nan 8.270 nan 0.000 0.450 29 G N 1.326 110.179 108.800 0.089 0.000 2.495 29 G HA2 0.683 4.643 3.960 -0.001 0.000 0.318 29 G HA3 0.683 4.643 3.960 -0.001 0.000 0.318 29 G C -1.000 173.945 174.900 0.076 0.000 1.257 29 G CA -0.487 44.559 45.100 -0.090 0.000 0.962 29 G HN 0.410 nan 8.290 nan 0.000 0.483 30 M N 1.978 121.561 119.600 -0.028 0.000 2.271 30 M HA 0.354 4.834 4.480 -0.001 0.000 0.285 30 M C -0.770 175.549 176.300 0.031 0.000 1.059 30 M CA -0.446 54.884 55.300 0.049 0.000 0.940 30 M CB 1.943 34.549 32.600 0.010 0.000 1.636 30 M HN 0.459 nan 8.290 nan 0.000 0.460 31 T N 3.476 118.087 114.554 0.095 0.000 2.901 31 T HA 0.599 4.949 4.350 -0.001 0.000 0.301 31 T C -0.372 174.347 174.700 0.031 0.000 1.012 31 T CA -0.078 62.063 62.100 0.068 0.000 1.135 31 T CB 0.600 69.527 68.868 0.098 0.000 0.936 31 T HN 0.657 nan 8.240 nan 0.000 0.539 32 A N 2.170 125.003 122.820 0.022 0.000 2.459 32 A HA 0.618 4.937 4.320 -0.001 0.000 0.296 32 A C 0.868 178.486 177.584 0.058 0.000 1.039 32 A CA -0.731 51.331 52.037 0.041 0.000 0.698 32 A CB 1.233 20.270 19.000 0.062 0.000 1.261 32 A HN 0.787 nan 8.150 nan 0.000 0.405 33 T N -0.866 113.726 114.554 0.064 0.000 3.014 33 T HA 0.367 4.716 4.350 -0.001 0.000 0.250 33 T C 0.960 175.768 174.700 0.179 0.000 1.060 33 T CA 0.875 63.043 62.100 0.114 0.000 1.040 33 T CB 0.058 68.981 68.868 0.092 0.000 0.971 33 T HN 1.485 nan 8.240 nan 0.000 0.497 34 A N 1.632 124.537 122.820 0.140 0.000 2.990 34 A HA 0.586 4.905 4.320 -0.001 0.000 0.282 34 A C -0.558 177.148 177.584 0.203 0.000 1.688 34 A CA -0.581 51.534 52.037 0.130 0.000 1.391 34 A CB -1.315 17.716 19.000 0.051 0.000 1.112 34 A HN 0.607 nan 8.150 nan 0.000 0.588 35 F N 2.678 122.672 119.950 0.073 0.000 2.591 35 F HA 0.764 5.291 4.527 -0.001 0.000 0.309 35 F C -0.747 175.106 175.800 0.089 0.000 1.098 35 F CA -1.207 56.839 58.000 0.075 0.000 0.937 35 F CB 1.657 40.702 39.000 0.074 0.000 1.250 35 F HN 0.537 nan 8.300 nan 0.000 0.447 36 M N 3.465 122.494 119.600 -0.952 0.000 2.534 36 M HA 0.513 4.993 4.480 -0.001 0.000 0.280 36 M C -1.420 174.440 176.300 -0.734 0.000 1.217 36 M CA -0.802 54.103 55.300 -0.658 0.000 0.893 36 M CB 1.907 34.369 32.600 -0.229 0.000 1.730 36 M HN 0.598 nan 8.290 nan 0.000 0.483 37 S N 1.221 116.677 115.700 -0.406 0.000 2.585 37 S HA 0.454 4.923 4.470 -0.001 0.000 0.273 37 S C 0.022 174.530 174.600 -0.153 0.000 1.339 37 S CA -0.478 57.588 58.200 -0.225 0.000 1.028 37 S CB 1.780 64.938 63.200 -0.070 0.000 0.906 37 S HN 0.865 nan 8.310 nan 0.000 0.528 38 L N 1.138 122.300 121.223 -0.101 0.000 2.678 38 L HA 0.512 4.851 4.340 -0.001 0.000 0.211 38 L C 0.405 177.251 176.870 -0.040 0.000 1.043 38 L CA 0.817 55.618 54.840 -0.064 0.000 0.881 38 L CB 0.354 42.385 42.059 -0.047 0.000 1.361 38 L HN 0.848 nan 8.230 nan 0.000 0.484 39 S N -1.636 114.040 115.700 -0.041 0.000 2.556 39 S HA 0.433 4.903 4.470 -0.001 0.000 0.271 39 S C -0.124 174.458 174.600 -0.029 0.000 1.135 39 S CA -0.399 57.780 58.200 -0.034 0.000 0.858 39 S CB 1.412 64.586 63.200 -0.044 0.000 1.114 39 S HN 0.177 nan 8.310 nan 0.000 0.468 40 L N 2.348 123.559 121.223 -0.019 0.000 2.269 40 L HA 0.613 4.952 4.340 -0.001 0.000 0.200 40 L C 0.246 177.105 176.870 -0.017 0.000 1.069 40 L CA 1.409 56.241 54.840 -0.013 0.000 0.804 40 L CB -0.102 41.955 42.059 -0.005 0.000 0.987 40 L HN 0.736 nan 8.230 nan 0.000 0.468 41 E N 1.254 121.443 120.200 -0.017 0.000 2.325 41 E HA 0.373 4.723 4.350 -0.001 0.000 0.248 41 E C -2.497 174.092 176.600 -0.019 0.000 0.912 41 E CA -2.483 53.908 56.400 -0.016 0.000 0.782 41 E CB 0.755 30.451 29.700 -0.006 0.000 1.264 41 E HN 0.171 nan 8.360 nan 0.000 0.417 42 P HA 0.326 nan 4.420 nan 0.000 0.274 42 P C -2.571 174.687 177.300 -0.070 0.000 1.256 42 P CA -1.701 61.367 63.100 -0.053 0.000 0.795 42 P CB 0.334 31.989 31.700 -0.076 0.000 1.038 43 P HA 0.232 nan 4.420 nan 0.000 0.277 43 P C -0.729 176.527 177.300 -0.074 0.000 1.354 43 P CA 0.378 63.448 63.100 -0.049 0.000 0.891 43 P CB 0.248 31.930 31.700 -0.030 0.000 1.058 44 L N 4.167 125.345 121.223 -0.075 0.000 2.341 44 L HA 0.727 5.067 4.340 -0.001 0.000 0.267 44 L C 0.458 177.308 176.870 -0.033 0.000 1.009 44 L CA -1.299 53.493 54.840 -0.079 0.000 0.819 44 L CB 2.352 44.331 42.059 -0.133 0.000 1.323 44 L HN 0.149 nan 8.230 nan 0.000 0.425 45 V N -1.194 118.726 119.914 0.010 0.000 3.040 45 V HA 1.016 5.135 4.120 -0.001 0.000 0.312 45 V C -0.641 175.464 176.094 0.019 0.000 1.115 45 V CA -0.635 61.648 62.300 -0.029 0.000 0.998 45 V CB 1.764 33.646 31.823 0.098 0.000 1.042 45 V HN 0.883 nan 8.190 nan 0.000 0.433 46 A N 2.885 125.646 122.820 -0.098 0.000 2.401 46 A HA 1.016 5.336 4.320 -0.001 0.000 0.310 46 A C -1.312 176.264 177.584 -0.013 0.000 1.075 46 A CA -0.693 51.342 52.037 -0.004 0.000 0.746 46 A CB 1.585 20.580 19.000 -0.008 0.000 1.277 46 A HN 1.069 nan 8.150 nan 0.000 0.425 47 L N 0.156 121.417 121.223 0.063 0.000 2.415 47 L HA 0.798 5.138 4.340 -0.001 0.000 0.256 47 L C 0.086 176.992 176.870 0.061 0.000 1.010 47 L CA -0.336 54.558 54.840 0.089 0.000 0.826 47 L CB 2.100 44.236 42.059 0.129 0.000 1.405 47 L HN 0.884 nan 8.230 nan 0.000 0.410 48 A N 1.162 124.031 122.820 0.081 0.000 2.287 48 A HA 0.822 5.142 4.320 -0.001 0.000 0.317 48 A C -1.022 176.682 177.584 0.201 0.000 1.220 48 A CA -0.544 51.564 52.037 0.118 0.000 0.835 48 A CB 0.884 19.910 19.000 0.044 0.000 1.180 48 A HN 0.394 nan 8.150 nan 0.000 0.500 49 V N 2.422 122.435 119.914 0.164 0.000 2.448 49 V HA 0.388 4.508 4.120 -0.001 0.000 0.295 49 V C 0.830 176.870 176.094 -0.090 0.000 1.025 49 V CA -0.590 61.747 62.300 0.062 0.000 0.859 49 V CB 1.677 33.468 31.823 -0.054 0.000 0.988 49 V HN 0.999 nan 8.190 nan 0.000 0.431 50 S N 3.183 118.674 115.700 -0.348 0.000 2.558 50 S HA 0.009 4.478 4.470 -0.001 0.000 0.293 50 S C 1.261 175.660 174.600 -0.336 0.000 1.292 50 S CA -0.181 57.566 58.200 -0.755 0.000 1.063 50 S CB 0.503 63.397 63.200 -0.510 0.000 0.831 50 S HN 0.760 nan 8.310 nan 0.000 0.499 51 E N 3.233 123.263 120.200 -0.284 0.000 2.338 51 E HA -0.050 4.300 4.350 -0.001 0.000 0.197 51 E C 1.241 177.776 176.600 -0.108 0.000 1.007 51 E CA 0.630 56.949 56.400 -0.136 0.000 0.849 51 E CB 0.043 29.692 29.700 -0.085 0.000 0.774 51 E HN 0.511 nan 8.360 nan 0.000 0.506 52 R N -0.035 120.388 120.500 -0.129 0.000 2.362 52 R HA 0.256 4.595 4.340 -0.001 0.000 0.227 52 R C 0.310 176.564 176.300 -0.076 0.000 0.905 52 R CA -0.100 55.949 56.100 -0.084 0.000 1.067 52 R CB 0.176 30.434 30.300 -0.070 0.000 1.078 52 R HN -0.065 nan 8.270 nan 0.000 0.516 53 A N 1.674 124.438 122.820 -0.094 0.000 2.440 53 A HA 0.163 4.482 4.320 -0.001 0.000 0.251 53 A C 1.002 178.557 177.584 -0.048 0.000 1.089 53 A CA -0.230 51.766 52.037 -0.069 0.000 0.779 53 A CB 0.597 19.550 19.000 -0.078 0.000 1.022 53 A HN -0.068 nan 8.150 nan 0.000 0.492 54 K N 1.807 122.188 120.400 -0.031 0.000 2.209 54 K HA -0.143 4.177 4.320 -0.001 0.000 0.204 54 K C 1.645 178.233 176.600 -0.019 0.000 1.048 54 K CA 0.983 57.258 56.287 -0.021 0.000 0.940 54 K CB -0.584 31.910 32.500 -0.010 0.000 0.729 54 K HN 0.704 nan 8.250 nan 0.000 0.451 55 L N 1.111 122.320 121.223 -0.023 0.000 2.046 55 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 55 L C 2.092 178.936 176.870 -0.042 0.000 1.077 55 L CA 1.232 56.056 54.840 -0.027 0.000 0.747 55 L CB -0.679 41.358 42.059 -0.038 0.000 0.896 55 L HN 0.008 nan 8.230 nan 0.000 0.432 56 L N 0.298 121.488 121.223 -0.055 0.000 1.997 56 L HA -0.157 4.182 4.340 -0.001 0.000 0.216 56 L C -0.375 176.470 176.870 -0.042 0.000 1.074 56 L CA 2.389 57.192 54.840 -0.062 0.000 0.763 56 L CB -1.884 40.135 42.059 -0.067 0.000 0.890 56 L HN 0.206 nan 8.230 nan 0.000 0.434 57 P HA -0.131 nan 4.420 nan 0.000 0.216 57 P C 2.032 179.326 177.300 -0.009 0.000 1.150 57 P CA 1.399 64.488 63.100 -0.019 0.000 0.837 57 P CB 0.007 31.697 31.700 -0.016 0.000 0.786 58 V N -0.517 119.393 119.914 -0.006 0.000 2.358 58 V HA -0.192 3.927 4.120 -0.001 0.000 0.246 58 V C 2.385 178.488 176.094 0.016 0.000 1.047 58 V CA 1.385 63.689 62.300 0.006 0.000 1.035 58 V CB -1.163 30.666 31.823 0.011 0.000 0.658 58 V HN 0.076 nan 8.190 nan 0.000 0.452 59 L N -0.143 121.083 121.223 0.005 0.000 2.046 59 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 59 L C 2.621 179.512 176.870 0.035 0.000 1.077 59 L CA 1.810 56.664 54.840 0.023 0.000 0.747 59 L CB -0.271 41.753 42.059 -0.058 0.000 0.896 59 L HN 0.363 nan 8.230 nan 0.000 0.432 60 E N -0.435 119.766 120.200 0.003 0.000 2.072 60 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 60 E C 2.035 178.643 176.600 0.014 0.000 0.985 60 E CA 1.007 57.409 56.400 0.004 0.000 0.801 60 E CB -0.374 29.318 29.700 -0.014 0.000 0.750 60 E HN 0.698 nan 8.360 nan 0.000 0.452 61 G N 1.038 109.845 108.800 0.012 0.000 2.422 61 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 61 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 61 G C 1.622 176.535 174.900 0.021 0.000 1.140 61 G CA 0.796 45.904 45.100 0.013 0.000 0.775 61 G HN 0.328 nan 8.290 nan 0.000 0.545 62 A N -0.244 122.597 122.820 0.034 0.000 1.975 62 A HA 0.429 4.749 4.320 -0.001 0.000 0.215 62 A C 2.240 179.853 177.584 0.050 0.000 1.170 62 A CA 1.522 53.584 52.037 0.042 0.000 0.656 62 A CB -0.545 18.488 19.000 0.056 0.000 0.821 62 A HN 1.585 nan 8.150 nan 0.000 0.449 63 G N -2.209 106.632 108.800 0.068 0.000 2.153 63 G HA2 0.197 4.156 3.960 -0.001 0.000 0.252 63 G HA3 0.197 4.156 3.960 -0.001 0.000 0.252 63 G C 0.233 175.189 174.900 0.094 0.000 0.994 63 G CA 0.793 45.937 45.100 0.073 0.000 0.698 63 G HN 1.933 nan 8.290 nan 0.000 0.521 64 A N -1.219 121.682 122.820 0.135 0.000 2.608 64 A HA 1.062 5.381 4.320 -0.001 0.000 0.292 64 A C -0.677 177.034 177.584 0.213 0.000 1.066 64 A CA -0.017 52.069 52.037 0.081 0.000 0.676 64 A CB 1.306 20.304 19.000 -0.002 0.000 1.277 64 A HN 1.853 nan 8.150 nan 0.000 0.413 65 F N -1.483 118.469 119.950 0.004 0.000 2.817 65 F HA 0.848 5.375 4.527 -0.001 0.000 0.317 65 F C -0.344 175.451 175.800 -0.009 0.000 1.168 65 F CA -0.177 57.820 58.000 -0.005 0.000 0.911 65 F CB 1.124 40.125 39.000 0.001 0.000 1.337 65 F HN 0.954 nan 8.300 nan 0.000 0.464 66 T N -0.768 113.901 114.554 0.193 0.000 2.924 66 T HA 0.834 5.183 4.350 -0.001 0.000 0.291 66 T C -1.612 173.179 174.700 0.151 0.000 1.045 66 T CA -0.862 61.273 62.100 0.058 0.000 1.015 66 T CB 1.731 70.594 68.868 -0.008 0.000 1.103 66 T HN 0.880 nan 8.240 nan 0.000 0.496 67 V N 1.963 121.908 119.914 0.051 0.000 2.482 67 V HA 0.563 4.683 4.120 -0.001 0.000 0.295 67 V C -0.357 175.665 176.094 -0.120 0.000 1.026 67 V CA -0.788 61.502 62.300 -0.017 0.000 0.856 67 V CB 1.826 33.641 31.823 -0.012 0.000 1.001 67 V HN 1.097 nan 8.190 nan 0.000 0.424 68 S N 5.825 121.438 115.700 -0.145 0.000 2.437 68 S HA 0.661 5.131 4.470 -0.001 0.000 0.305 68 S C -0.372 174.126 174.600 -0.170 0.000 1.109 68 S CA -0.561 57.555 58.200 -0.141 0.000 1.099 68 S CB 1.150 64.278 63.200 -0.120 0.000 1.004 68 S HN 0.544 nan 8.310 nan 0.000 0.475 69 L N 4.165 125.290 121.223 -0.163 0.000 2.261 69 L HA 0.397 4.737 4.340 -0.001 0.000 0.289 69 L C -0.265 176.546 176.870 -0.098 0.000 1.059 69 L CA -0.502 54.244 54.840 -0.157 0.000 0.816 69 L CB 0.201 42.169 42.059 -0.152 0.000 1.191 69 L HN 0.415 nan 8.230 nan 0.000 0.431 70 L N 4.340 125.518 121.223 -0.076 0.000 2.426 70 L HA 0.342 4.681 4.340 -0.001 0.000 0.271 70 L C 0.724 177.557 176.870 -0.062 0.000 1.169 70 L CA -0.295 54.513 54.840 -0.054 0.000 0.836 70 L CB 0.522 42.564 42.059 -0.028 0.000 1.112 70 L HN 0.713 nan 8.230 nan 0.000 0.465 71 R N 1.248 121.708 120.500 -0.066 0.000 2.700 71 R HA 0.377 4.716 4.340 -0.001 0.000 0.253 71 R C -0.286 175.964 176.300 -0.082 0.000 1.091 71 R CA -0.906 55.142 56.100 -0.086 0.000 1.104 71 R CB 0.906 31.157 30.300 -0.082 0.000 1.202 71 R HN 0.555 nan 8.270 nan 0.000 0.532 72 E N -0.279 119.862 120.200 -0.099 0.000 2.529 72 E HA 0.060 4.409 4.350 -0.001 0.000 0.259 72 E C 0.301 176.860 176.600 -0.068 0.000 0.966 72 E CA 1.428 57.779 56.400 -0.081 0.000 0.937 72 E CB 0.144 29.788 29.700 -0.093 0.000 0.923 72 E HN 0.844 nan 8.360 nan 0.000 0.468 73 G N 3.750 112.508 108.800 -0.071 0.000 2.176 73 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.232 73 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.232 73 G C 0.520 175.367 174.900 -0.088 0.000 0.986 73 G CA 0.341 45.400 45.100 -0.070 0.000 0.643 73 G HN 0.614 nan 8.290 nan 0.000 0.522 74 Q N -0.059 119.679 119.800 -0.103 0.000 2.217 74 Q HA 0.314 4.653 4.340 -0.001 0.000 0.226 74 Q C 1.591 177.492 176.000 -0.164 0.000 0.875 74 Q CA 0.038 55.783 55.803 -0.098 0.000 0.974 74 Q CB 0.195 28.897 28.738 -0.059 0.000 1.079 74 Q HN 0.604 nan 8.270 nan 0.000 0.463 75 E N 1.234 121.268 120.200 -0.277 0.000 2.097 75 E HA -0.235 4.115 4.350 -0.001 0.000 0.196 75 E C 1.925 178.367 176.600 -0.263 0.000 1.000 75 E CA 1.559 57.650 56.400 -0.514 0.000 0.804 75 E CB -0.098 29.261 29.700 -0.569 0.000 0.740 75 E HN 0.466 nan 8.360 nan 0.000 0.454 76 A N 0.352 123.088 122.820 -0.139 0.000 1.908 76 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 76 A C 2.464 180.036 177.584 -0.021 0.000 1.181 76 A CA 1.603 53.601 52.037 -0.066 0.000 0.627 76 A CB -0.729 18.233 19.000 -0.064 0.000 0.818 76 A HN 0.163 nan 8.150 nan 0.000 0.445 77 V N -0.556 119.358 119.914 -0.000 0.000 2.307 77 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 77 V C 2.797 179.016 176.094 0.208 0.000 1.045 77 V CA 2.268 64.641 62.300 0.122 0.000 1.024 77 V CB -0.869 31.039 31.823 0.143 0.000 0.651 77 V HN 0.675 nan 8.190 nan 0.000 0.449 78 S N -0.589 115.171 115.700 0.100 0.000 2.359 78 S HA -0.233 4.237 4.470 -0.001 0.000 0.224 78 S C 2.051 176.741 174.600 0.150 0.000 1.035 78 S CA 1.706 59.987 58.200 0.136 0.000 1.018 78 S CB -0.284 62.973 63.200 0.096 0.000 0.876 78 S HN 0.624 nan 8.310 nan 0.000 0.448 79 E N 0.233 120.498 120.200 0.108 0.000 2.051 79 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 79 E C 1.921 178.544 176.600 0.037 0.000 0.991 79 E CA 1.548 58.008 56.400 0.099 0.000 0.799 79 E CB -0.814 28.938 29.700 0.086 0.000 0.748 79 E HN 0.787 nan 8.360 nan 0.000 0.449 80 H N -0.071 118.934 119.070 -0.107 0.000 2.289 80 H HA -0.141 4.415 4.556 -0.001 0.000 0.296 80 H C 1.441 176.574 175.328 -0.326 0.000 1.091 80 H CA 1.803 57.682 56.048 -0.281 0.000 1.274 80 H CB -0.343 29.125 29.762 -0.490 0.000 1.364 80 H HN 0.047 nan 8.280 nan 0.000 0.490 81 F N -0.413 119.526 119.950 -0.018 0.000 2.816 81 F HA 0.249 4.775 4.527 -0.001 0.000 0.302 81 F C 2.065 177.824 175.800 -0.068 0.000 1.178 81 F CA 0.620 58.574 58.000 -0.076 0.000 1.421 81 F CB -0.147 38.865 39.000 0.020 0.000 1.114 81 F HN 0.311 nan 8.300 nan 0.000 0.573 82 A N -0.618 122.228 122.820 0.044 0.000 2.308 82 A HA 0.541 4.860 4.320 -0.001 0.000 0.217 82 A C 1.919 179.489 177.584 -0.024 0.000 1.216 82 A CA 0.638 52.690 52.037 0.024 0.000 0.864 82 A CB -0.552 18.467 19.000 0.032 0.000 0.902 82 A HN 0.503 nan 8.150 nan 0.000 0.499 83 G N -0.645 108.105 108.800 -0.084 0.000 2.184 83 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.206 83 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.206 83 G C 0.226 175.066 174.900 -0.099 0.000 0.995 83 G CA -0.074 44.969 45.100 -0.095 0.000 0.651 83 G HN 0.454 nan 8.290 nan 0.000 0.511 84 R N 1.182 121.625 120.500 -0.096 0.000 2.575 84 R HA 0.369 4.709 4.340 -0.001 0.000 0.281 84 R C -2.708 173.555 176.300 -0.061 0.000 1.272 84 R CA -1.812 54.255 56.100 -0.056 0.000 1.417 84 R CB 1.076 31.372 30.300 -0.007 0.000 1.121 84 R HN 0.124 nan 8.270 nan 0.000 0.583 85 P HA -0.160 nan 4.420 nan 0.000 0.261 85 P C -0.584 176.789 177.300 0.123 0.000 1.158 85 P CA 0.840 63.956 63.100 0.028 0.000 0.758 85 P CB 0.555 32.253 31.700 -0.004 0.000 0.763 86 K N 2.731 123.281 120.400 0.250 0.000 2.385 86 K HA 0.316 4.635 4.320 -0.001 0.000 0.248 86 K C -0.074 176.471 176.600 -0.092 0.000 0.955 86 K CA -0.808 55.491 56.287 0.020 0.000 0.816 86 K CB 1.808 34.290 32.500 -0.030 0.000 1.250 86 K HN 0.423 nan 8.250 nan 0.000 0.434 87 E N -0.109 120.045 120.200 -0.077 0.000 2.360 87 E HA 0.222 4.571 4.350 -0.001 0.000 0.269 87 E C 0.645 177.169 176.600 -0.126 0.000 1.022 87 E CA 0.337 56.685 56.400 -0.086 0.000 0.887 87 E CB 0.282 29.952 29.700 -0.051 0.000 0.990 87 E HN 0.799 nan 8.360 nan 0.000 0.426 88 G N 3.094 111.818 108.800 -0.127 0.000 2.168 88 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.257 88 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.257 88 G C 0.111 174.908 174.900 -0.173 0.000 0.997 88 G CA -0.235 44.792 45.100 -0.121 0.000 0.708 88 G HN 0.397 nan 8.290 nan 0.000 0.520 89 I N 0.922 121.294 120.570 -0.330 0.000 2.321 89 I HA 0.742 4.911 4.170 -0.001 0.000 0.291 89 I C 0.505 176.396 176.117 -0.377 0.000 0.998 89 I CA -0.467 60.574 61.300 -0.431 0.000 1.227 89 I CB 0.811 38.317 38.000 -0.823 0.000 1.368 89 I HN 0.553 nan 8.210 nan 0.000 0.466 90 A N 6.928 129.706 122.820 -0.070 0.000 2.604 90 A HA 0.716 5.035 4.320 -0.001 0.000 0.295 90 A C -0.975 176.724 177.584 0.192 0.000 1.067 90 A CA -0.636 51.457 52.037 0.093 0.000 0.683 90 A CB 1.272 20.291 19.000 0.032 0.000 1.281 90 A HN 0.559 nan 8.150 nan 0.000 0.407 91 L N 1.020 122.388 121.223 0.242 0.000 2.417 91 L HA 0.438 4.778 4.340 -0.001 0.000 0.268 91 L C 0.227 177.134 176.870 0.062 0.000 1.158 91 L CA 0.121 55.034 54.840 0.120 0.000 0.819 91 L CB 0.777 42.875 42.059 0.065 0.000 1.112 91 L HN 0.739 nan 8.230 nan 0.000 0.458 92 E N 2.323 122.539 120.200 0.028 0.000 2.246 92 E HA 0.209 4.558 4.350 -0.001 0.000 0.266 92 E C -0.769 175.832 176.600 0.002 0.000 0.880 92 E CA -0.593 55.816 56.400 0.015 0.000 0.762 92 E CB 1.590 31.297 29.700 0.011 0.000 1.180 92 E HN 0.437 nan 8.360 nan 0.000 0.416 93 E N 1.129 121.330 120.200 0.003 0.000 2.791 93 E HA -0.252 4.097 4.350 -0.001 0.000 0.271 93 E C 0.636 177.230 176.600 -0.009 0.000 1.044 93 E CA 1.233 57.630 56.400 -0.004 0.000 0.814 93 E CB -1.715 27.980 29.700 -0.008 0.000 1.400 93 E HN 1.118 nan 8.360 nan 0.000 0.423 94 G N -0.158 108.638 108.800 -0.006 0.000 2.148 94 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.254 94 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.254 94 G C 0.246 175.123 174.900 -0.038 0.000 0.981 94 G CA 1.505 46.597 45.100 -0.013 0.000 0.670 94 G HN 0.646 nan 8.290 nan 0.000 0.528 95 R N -2.206 118.267 120.500 -0.046 0.000 2.870 95 R HA 0.777 5.116 4.340 -0.001 0.000 0.262 95 R C -0.780 175.478 176.300 -0.070 0.000 1.112 95 R CA -0.749 55.307 56.100 -0.075 0.000 0.976 95 R CB 0.555 30.820 30.300 -0.058 0.000 1.261 95 R HN 0.410 nan 8.270 nan 0.000 0.453 96 V N 1.622 121.487 119.914 -0.081 0.000 2.368 96 V HA 0.321 4.441 4.120 -0.001 0.000 0.266 96 V C 0.199 176.279 176.094 -0.024 0.000 1.045 96 V CA -0.587 61.688 62.300 -0.042 0.000 0.899 96 V CB 0.859 32.654 31.823 -0.047 0.000 1.006 96 V HN 0.641 nan 8.190 nan 0.000 0.470 97 K N 3.607 124.003 120.400 -0.007 0.000 2.382 97 K HA 0.394 4.714 4.320 -0.001 0.000 0.275 97 K C 1.170 177.763 176.600 -0.012 0.000 1.009 97 K CA 0.900 57.182 56.287 -0.010 0.000 0.970 97 K CB 0.480 32.978 32.500 -0.003 0.000 0.934 97 K HN 1.007 nan 8.250 nan 0.000 0.479 98 G N 1.463 110.254 108.800 -0.016 0.000 2.148 98 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.254 98 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.254 98 G C 0.100 174.984 174.900 -0.027 0.000 0.981 98 G CA 0.216 45.305 45.100 -0.019 0.000 0.670 98 G HN 0.892 nan 8.290 nan 0.000 0.528 99 A N -0.701 122.099 122.820 -0.032 0.000 2.313 99 A HA 0.788 5.107 4.320 -0.001 0.000 0.261 99 A C 1.603 179.159 177.584 -0.046 0.000 1.090 99 A CA 0.270 52.280 52.037 -0.044 0.000 0.807 99 A CB 0.404 19.371 19.000 -0.055 0.000 1.055 99 A HN 0.697 nan 8.150 nan 0.000 0.492 100 L N -0.037 121.152 121.223 -0.057 0.000 2.131 100 L HA 0.083 4.422 4.340 -0.001 0.000 0.210 100 L C 1.118 177.962 176.870 -0.044 0.000 1.092 100 L CA 1.659 56.467 54.840 -0.054 0.000 0.759 100 L CB -0.248 41.769 42.059 -0.071 0.000 0.903 100 L HN 0.876 nan 8.230 nan 0.000 0.435 101 A N -1.744 121.044 122.820 -0.054 0.000 2.597 101 A HA 0.622 4.941 4.320 -0.001 0.000 0.292 101 A C -1.563 175.982 177.584 -0.064 0.000 1.057 101 A CA -0.508 51.501 52.037 -0.047 0.000 0.674 101 A CB 1.346 20.325 19.000 -0.036 0.000 1.278 101 A HN -0.247 nan 8.150 nan 0.000 0.416 102 V N 1.404 121.287 119.914 -0.052 0.000 2.638 102 V HA 0.533 4.652 4.120 -0.001 0.000 0.306 102 V C -0.726 175.340 176.094 -0.047 0.000 1.052 102 V CA -0.344 61.921 62.300 -0.059 0.000 0.885 102 V CB 1.638 33.430 31.823 -0.052 0.000 0.999 102 V HN 0.735 nan 8.190 nan 0.000 0.424 103 L N 5.215 126.409 121.223 -0.049 0.000 2.305 103 L HA 0.619 4.959 4.340 -0.001 0.000 0.284 103 L C 0.048 176.872 176.870 -0.076 0.000 1.013 103 L CA -0.577 54.241 54.840 -0.037 0.000 0.819 103 L CB 1.555 43.622 42.059 0.013 0.000 1.227 103 L HN 0.532 nan 8.230 nan 0.000 0.417 104 R N 2.621 123.064 120.500 -0.095 0.000 2.229 104 R HA 0.516 4.855 4.340 -0.001 0.000 0.332 104 R C -1.100 175.072 176.300 -0.214 0.000 0.989 104 R CA -0.496 55.520 56.100 -0.140 0.000 0.842 104 R CB 1.307 31.552 30.300 -0.093 0.000 1.119 104 R HN 0.574 nan 8.270 nan 0.000 0.456 105 C N 1.973 121.026 119.300 -0.411 0.000 2.529 105 C HA 0.526 4.986 4.460 -0.001 0.000 0.329 105 C C 0.355 175.059 174.990 -0.477 0.000 1.194 105 C CA -0.946 57.754 59.018 -0.530 0.000 1.779 105 C CB 1.664 28.829 27.740 -0.958 0.000 2.322 105 C HN 0.791 nan 8.230 nan 0.000 0.500 106 R N 1.289 121.631 120.500 -0.263 0.000 2.474 106 R HA 0.568 4.908 4.340 -0.001 0.000 0.295 106 R C -0.811 175.468 176.300 -0.036 0.000 0.980 106 R CA -0.637 55.395 56.100 -0.113 0.000 0.934 106 R CB 0.763 31.042 30.300 -0.035 0.000 1.101 106 R HN 0.726 nan 8.270 nan 0.000 0.469 107 L N 4.111 125.383 121.223 0.082 0.000 2.500 107 L HA 0.071 4.411 4.340 -0.001 0.000 0.272 107 L C 0.479 177.440 176.870 0.152 0.000 1.149 107 L CA 0.781 55.751 54.840 0.216 0.000 0.897 107 L CB 0.480 42.657 42.059 0.197 0.000 1.178 107 L HN 0.779 nan 8.230 nan 0.000 0.473 108 H N 4.406 123.519 119.070 0.071 0.000 2.418 108 H HA 0.622 5.178 4.556 -0.001 0.000 0.300 108 H C 0.019 175.331 175.328 -0.026 0.000 1.041 108 H CA 0.712 56.776 56.048 0.026 0.000 1.364 108 H CB 0.567 30.356 29.762 0.044 0.000 1.439 108 H HN 0.720 nan 8.280 nan 0.000 0.540 109 A N -0.241 122.558 122.820 -0.034 0.000 2.586 109 A HA 0.522 4.842 4.320 -0.001 0.000 0.291 109 A C -1.990 175.378 177.584 -0.359 0.000 1.062 109 A CA -0.747 51.104 52.037 -0.310 0.000 0.666 109 A CB 0.733 19.452 19.000 -0.468 0.000 1.281 109 A HN 0.165 nan 8.150 nan 0.000 0.421 110 L N 1.058 121.955 121.223 -0.542 0.000 2.409 110 L HA 0.661 5.000 4.340 -0.001 0.000 0.272 110 L C -1.600 174.988 176.870 -0.470 0.000 0.980 110 L CA -0.446 54.178 54.840 -0.360 0.000 0.826 110 L CB 1.817 43.771 42.059 -0.175 0.000 1.268 110 L HN 0.751 nan 8.230 nan 0.000 0.407 111 Y N 2.014 122.326 120.300 0.021 0.000 2.570 111 Y HA 0.548 5.097 4.550 -0.001 0.000 0.345 111 Y C -2.307 173.603 175.900 0.016 0.000 1.014 111 Y CA -2.951 55.159 58.100 0.017 0.000 1.063 111 Y CB 1.329 39.801 38.460 0.020 0.000 1.272 111 Y HN 0.359 nan 8.280 nan 0.000 0.477 112 P HA 0.213 nan 4.420 nan 0.000 0.268 112 P C 0.146 177.506 177.300 0.101 0.000 1.205 112 P CA 0.300 63.465 63.100 0.107 0.000 0.771 112 P CB 0.579 32.327 31.700 0.079 0.000 0.858 113 G N 1.260 110.113 108.800 0.088 0.000 5.077 113 G HA2 0.469 4.428 3.960 -0.001 0.000 0.230 113 G HA3 0.469 4.428 3.960 -0.001 0.000 0.230 113 G C 0.538 175.494 174.900 0.094 0.000 0.924 113 G CA 0.324 45.478 45.100 0.090 0.000 0.770 113 G HN 0.849 nan 8.290 nan 0.000 0.512 114 G N 1.806 110.647 108.800 0.069 0.000 2.543 114 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.286 114 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.286 114 G C 0.920 175.872 174.900 0.087 0.000 1.153 114 G CA 1.037 46.176 45.100 0.066 0.000 0.968 114 G HN 0.944 nan 8.290 nan 0.000 0.544 115 D N 0.911 121.392 120.400 0.135 0.000 2.336 115 D HA 0.358 4.997 4.640 -0.001 0.000 0.229 115 D C 0.815 177.182 176.300 0.112 0.000 1.061 115 D CA 0.904 54.978 54.000 0.123 0.000 0.875 115 D CB -0.039 40.842 40.800 0.135 0.000 0.904 115 D HN 0.680 nan 8.370 nan 0.000 0.525 116 H N -1.163 117.920 119.070 0.020 0.000 2.834 116 H HA 0.652 5.207 4.556 -0.001 0.000 0.369 116 H C -0.934 174.403 175.328 0.015 0.000 1.174 116 H CA -1.030 55.027 56.048 0.016 0.000 1.165 116 H CB 1.364 31.140 29.762 0.022 0.000 1.820 116 H HN -0.173 nan 8.280 nan 0.000 0.558 117 R N 0.931 121.497 120.500 0.109 0.000 2.514 117 R HA 0.465 4.804 4.340 -0.001 0.000 0.301 117 R C -1.164 175.184 176.300 0.080 0.000 0.962 117 R CA -0.477 55.662 56.100 0.066 0.000 0.882 117 R CB 0.510 30.812 30.300 0.004 0.000 1.143 117 R HN 0.605 nan 8.270 nan 0.000 0.452 118 I N 4.726 125.353 120.570 0.095 0.000 2.379 118 I HA 0.193 4.363 4.170 -0.001 0.000 0.290 118 I C -0.456 175.697 176.117 0.061 0.000 1.063 118 I CA -0.633 60.731 61.300 0.107 0.000 1.351 118 I CB 1.241 39.353 38.000 0.187 0.000 1.410 118 I HN 0.236 nan 8.210 nan 0.000 0.505 119 V N 7.874 127.803 119.914 0.025 0.000 2.370 119 V HA 0.309 4.429 4.120 -0.001 0.000 0.283 119 V C 0.071 176.211 176.094 0.077 0.000 1.023 119 V CA -0.628 61.658 62.300 -0.023 0.000 0.857 119 V CB 1.762 33.476 31.823 -0.182 0.000 0.985 119 V HN 0.376 nan 8.190 nan 0.000 0.443 120 V N 4.154 124.150 119.914 0.135 0.000 2.398 120 V HA 0.779 4.898 4.120 -0.001 0.000 0.286 120 V C 0.673 176.969 176.094 0.337 0.000 1.026 120 V CA -0.271 62.163 62.300 0.223 0.000 0.868 120 V CB 1.650 33.616 31.823 0.239 0.000 0.982 120 V HN 0.940 nan 8.190 nan 0.000 0.443 121 G N 3.561 112.574 108.800 0.356 0.000 2.452 121 G HA2 0.621 4.581 3.960 -0.001 0.000 0.324 121 G HA3 0.621 4.581 3.960 -0.001 0.000 0.324 121 G C -1.394 173.525 174.900 0.031 0.000 1.214 121 G CA -0.662 44.582 45.100 0.239 0.000 0.947 121 G HN 0.610 nan 8.290 nan 0.000 0.478 122 L N 3.184 124.388 121.223 -0.031 0.000 2.257 122 L HA 0.518 4.858 4.340 -0.001 0.000 0.290 122 L C -0.014 176.798 176.870 -0.096 0.000 1.044 122 L CA -0.541 54.251 54.840 -0.080 0.000 0.810 122 L CB 1.445 43.490 42.059 -0.024 0.000 1.193 122 L HN 0.247 nan 8.230 nan 0.000 0.425 123 V N 6.389 126.256 119.914 -0.078 0.000 2.479 123 V HA 0.126 4.246 4.120 -0.001 0.000 0.281 123 V C 0.918 176.975 176.094 -0.061 0.000 1.031 123 V CA 0.170 62.426 62.300 -0.073 0.000 1.038 123 V CB 0.461 32.265 31.823 -0.031 0.000 0.981 123 V HN 0.908 nan 8.190 nan 0.000 0.478 124 E N 2.892 123.048 120.200 -0.073 0.000 2.372 124 E HA 0.206 4.555 4.350 -0.001 0.000 0.201 124 E C 0.104 176.679 176.600 -0.042 0.000 0.938 124 E CA 0.183 56.552 56.400 -0.052 0.000 0.944 124 E CB 0.897 30.563 29.700 -0.057 0.000 0.937 124 E HN 0.766 nan 8.360 nan 0.000 0.495 125 E N 0.465 120.636 120.200 -0.049 0.000 2.356 125 E HA 0.445 4.794 4.350 -0.001 0.000 0.275 125 E C -1.519 175.061 176.600 -0.034 0.000 0.904 125 E CA -0.579 55.799 56.400 -0.037 0.000 0.757 125 E CB 3.296 32.974 29.700 -0.038 0.000 1.232 125 E HN -0.194 nan 8.360 nan 0.000 0.442 126 V N 1.607 121.507 119.914 -0.023 0.000 2.709 126 V HA 0.374 4.494 4.120 -0.001 0.000 0.308 126 V C -0.712 175.372 176.094 -0.017 0.000 1.062 126 V CA -0.699 61.590 62.300 -0.017 0.000 0.901 126 V CB 2.012 33.831 31.823 -0.007 0.000 1.003 126 V HN 0.640 nan 8.190 nan 0.000 0.425 127 E N 3.699 123.888 120.200 -0.020 0.000 2.210 127 E HA 0.642 4.992 4.350 -0.001 0.000 0.266 127 E C -1.758 174.832 176.600 -0.017 0.000 0.883 127 E CA -0.624 55.765 56.400 -0.018 0.000 0.761 127 E CB 1.827 31.513 29.700 -0.023 0.000 1.156 127 E HN 0.589 nan 8.360 nan 0.000 0.412 128 L N 3.522 124.738 121.223 -0.011 0.000 2.313 128 L HA 0.551 4.890 4.340 -0.001 0.000 0.283 128 L C 0.695 177.559 176.870 -0.009 0.000 1.013 128 L CA -0.737 54.098 54.840 -0.009 0.000 0.816 128 L CB 1.741 43.800 42.059 -0.000 0.000 1.236 128 L HN 0.635 nan 8.230 nan 0.000 0.419 129 G N 2.088 110.880 108.800 -0.013 0.000 2.531 129 G HA2 0.341 4.300 3.960 -0.001 0.000 0.281 129 G HA3 0.341 4.300 3.960 -0.001 0.000 0.281 129 G C -0.355 174.543 174.900 -0.005 0.000 1.382 129 G CA -0.531 44.562 45.100 -0.012 0.000 1.045 129 G HN 0.603 nan 8.290 nan 0.000 0.533 130 E N -0.721 119.477 120.200 -0.003 0.000 2.408 130 E HA 0.345 4.694 4.350 -0.001 0.000 0.259 130 E C 0.951 177.557 176.600 0.010 0.000 1.110 130 E CA 0.028 56.432 56.400 0.007 0.000 0.929 130 E CB 0.648 30.353 29.700 0.008 0.000 0.971 130 E HN 0.481 nan 8.360 nan 0.000 0.438 131 G N 0.034 108.853 108.800 0.032 0.000 2.570 131 G HA2 0.482 4.441 3.960 -0.001 0.000 0.276 131 G HA3 0.482 4.441 3.960 -0.001 0.000 0.276 131 G C 0.165 175.090 174.900 0.041 0.000 1.346 131 G CA 0.173 45.304 45.100 0.052 0.000 1.034 131 G HN 0.719 nan 8.290 nan 0.000 0.512 132 G N -1.646 107.191 108.800 0.061 0.000 2.381 132 G HA2 0.273 4.233 3.960 -0.001 0.000 0.672 132 G HA3 0.273 4.233 3.960 -0.001 0.000 0.672 132 G C -3.069 171.588 174.900 -0.406 0.000 1.324 132 G CA -0.277 44.810 45.100 -0.023 0.000 0.975 132 G HN 0.734 nan 8.290 nan 0.000 0.593 133 P HA 0.420 nan 4.420 nan 0.000 0.274 133 P C -2.581 174.460 177.300 -0.432 0.000 1.237 133 P CA -0.956 61.620 63.100 -0.874 0.000 0.793 133 P CB 1.351 32.617 31.700 -0.723 0.000 0.977 134 P HA 0.292 nan 4.420 nan 0.000 0.285 134 P C -0.955 176.277 177.300 -0.115 0.000 1.285 134 P CA -0.725 62.255 63.100 -0.200 0.000 0.854 134 P CB 0.923 32.516 31.700 -0.178 0.000 1.180 135 L N 1.353 122.543 121.223 -0.054 0.000 2.290 135 L HA 0.361 4.700 4.340 -0.001 0.000 0.284 135 L C -0.756 176.162 176.870 0.079 0.000 1.078 135 L CA -0.253 54.597 54.840 0.016 0.000 0.815 135 L CB 0.536 42.605 42.059 0.015 0.000 1.162 135 L HN 0.069 nan 8.230 nan 0.000 0.435 136 V N 5.297 125.292 119.914 0.135 0.000 2.769 136 V HA 0.414 4.533 4.120 -0.001 0.000 0.312 136 V C -1.241 175.018 176.094 0.275 0.000 1.061 136 V CA -0.767 61.622 62.300 0.147 0.000 0.931 136 V CB 1.726 33.576 31.823 0.045 0.000 1.010 136 V HN 0.624 nan 8.190 nan 0.000 0.433 137 Y N 4.024 124.385 120.300 0.101 0.000 2.350 137 Y HA 0.768 5.318 4.550 -0.001 0.000 0.338 137 Y C -1.122 174.856 175.900 0.129 0.000 0.961 137 Y CA -1.359 56.776 58.100 0.059 0.000 1.100 137 Y CB 1.750 40.212 38.460 0.003 0.000 1.179 137 Y HN 0.601 nan 8.280 nan 0.000 0.454 138 F N 5.041 124.714 119.950 -0.462 0.000 2.654 138 F HA 0.284 4.810 4.527 -0.001 0.000 0.314 138 F C -0.938 174.632 175.800 -0.384 0.000 1.116 138 F CA -0.877 56.943 58.000 -0.301 0.000 1.017 138 F CB 1.335 40.227 39.000 -0.179 0.000 1.285 138 F HN 0.504 nan 8.300 nan 0.000 0.448 139 Q N 5.655 124.844 119.800 -1.018 0.000 2.439 139 Q HA -0.249 4.091 4.340 -0.001 0.000 0.325 139 Q C 0.216 175.903 176.000 -0.521 0.000 1.372 139 Q CA 1.406 56.741 55.803 -0.779 0.000 0.909 139 Q CB -0.988 27.262 28.738 -0.813 0.000 1.167 139 Q HN 0.938 nan 8.270 nan 0.000 0.418 140 R N -2.817 117.356 120.500 -0.545 0.000 3.416 140 R HA -0.194 4.146 4.340 -0.001 0.000 0.263 140 R C 0.638 176.618 176.300 -0.533 0.000 1.053 140 R CA 0.975 56.815 56.100 -0.434 0.000 0.705 140 R CB -1.922 28.269 30.300 -0.182 0.000 1.124 140 R HN 0.623 nan 8.270 nan 0.000 0.444 141 G N -0.833 107.377 108.800 -0.983 0.000 2.632 141 G HA2 0.451 4.410 3.960 -0.001 0.000 0.292 141 G HA3 0.451 4.410 3.960 -0.001 0.000 0.292 141 G C -1.445 173.091 174.900 -0.607 0.000 1.465 141 G CA -0.954 43.790 45.100 -0.593 0.000 0.824 141 G HN 0.087 nan 8.290 nan 0.000 0.509 142 Y N 1.386 121.675 120.300 -0.018 0.000 2.377 142 Y HA 0.568 5.118 4.550 -0.001 0.000 0.330 142 Y C 1.114 177.026 175.900 0.020 0.000 1.108 142 Y CA -0.242 57.908 58.100 0.084 0.000 1.308 142 Y CB 0.851 39.391 38.460 0.132 0.000 1.216 142 Y HN 0.177 nan 8.280 nan 0.000 0.518 143 R N 2.660 123.263 120.500 0.171 0.000 2.892 143 R HA 0.636 4.975 4.340 -0.001 0.000 0.265 143 R C -0.647 175.695 176.300 0.069 0.000 1.025 143 R CA -1.270 54.886 56.100 0.093 0.000 0.982 143 R CB 1.836 32.173 30.300 0.063 0.000 1.185 143 R HN 0.703 nan 8.270 nan 0.000 0.484 144 R N 0.455 120.976 120.500 0.035 0.000 2.711 144 R HA 0.549 4.888 4.340 -0.001 0.000 0.284 144 R C -0.207 176.093 176.300 0.001 0.000 0.968 144 R CA -0.878 55.230 56.100 0.012 0.000 0.924 144 R CB 1.605 31.919 30.300 0.022 0.000 1.162 144 R HN 0.291 nan 8.270 nan 0.000 0.465 145 L N 1.543 122.760 121.223 -0.011 0.000 2.399 145 L HA 0.322 4.661 4.340 -0.001 0.000 0.266 145 L C 0.054 176.992 176.870 0.113 0.000 1.114 145 L CA -1.012 53.844 54.840 0.026 0.000 0.804 145 L CB 1.431 43.495 42.059 0.009 0.000 1.146 145 L HN 0.286 nan 8.230 nan 0.000 0.451 146 V N 2.104 122.091 119.914 0.122 0.000 2.446 146 V HA -0.038 4.081 4.120 -0.001 0.000 0.276 146 V C -0.277 175.982 176.094 0.274 0.000 1.030 146 V CA 0.389 62.771 62.300 0.136 0.000 1.033 146 V CB 0.147 32.013 31.823 0.072 0.000 0.993 146 V HN 0.669 nan 8.190 nan 0.000 0.477 147 W N 8.850 130.141 121.300 -0.013 0.000 1.504 147 W HA 0.320 4.980 4.660 -0.000 0.000 0.313 147 W C -2.402 174.112 176.519 -0.008 0.000 0.936 147 W CA -1.208 56.131 57.345 -0.011 0.000 1.471 147 W CB 1.343 30.798 29.460 -0.009 0.000 1.627 147 W HN 0.522 nan 8.180 nan 0.000 0.408 148 P HA 0.361 nan 4.420 nan 0.000 0.276 148 P C 0.003 177.252 177.300 -0.085 0.000 1.252 148 P CA 0.096 63.185 63.100 -0.018 0.000 0.802 148 P CB 1.767 33.453 31.700 -0.024 0.000 1.035 149 S N 0.000 115.678 115.700 -0.037 0.000 2.498 149 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 149 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 149 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517