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 2ecr_1_B 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 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 K N -0.366 120.077 120.400 0.071 0.000 3.035 2 K HA -0.217 4.102 4.320 -0.001 0.000 0.262 2 K C 0.560 177.234 176.600 0.124 0.000 1.024 2 K CA 1.066 57.428 56.287 0.126 0.000 0.748 2 K CB -1.216 31.405 32.500 0.202 0.000 1.247 2 K HN 0.764 nan 8.250 nan 0.000 0.482 3 E N 0.359 120.602 120.200 0.071 0.000 2.070 3 E HA -0.157 4.193 4.350 -0.001 0.000 0.197 3 E C 2.094 178.723 176.600 0.048 0.000 1.004 3 E CA 1.941 58.367 56.400 0.043 0.000 0.805 3 E CB -0.185 29.530 29.700 0.025 0.000 0.744 3 E HN 0.533 nan 8.360 nan 0.000 0.451 4 A N 0.135 122.998 122.820 0.070 0.000 1.902 4 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 4 A C 2.131 179.788 177.584 0.121 0.000 1.181 4 A CA 1.397 53.478 52.037 0.074 0.000 0.623 4 A CB -0.793 18.251 19.000 0.072 0.000 0.818 4 A HN 0.337 nan 8.150 nan 0.000 0.443 5 F N 0.958 120.904 119.950 -0.007 0.000 2.102 5 F HA -0.119 4.408 4.527 -0.001 0.000 0.298 5 F C 2.044 177.840 175.800 -0.007 0.000 1.105 5 F CA 1.981 59.976 58.000 -0.008 0.000 1.239 5 F CB -0.383 38.611 39.000 -0.010 0.000 0.991 5 F HN 0.150 nan 8.300 nan 0.000 0.474 6 K N -0.253 120.064 120.400 -0.138 0.000 2.097 6 K HA -0.230 4.089 4.320 -0.001 0.000 0.206 6 K C 2.016 178.504 176.600 -0.186 0.000 1.049 6 K CA 1.599 57.738 56.287 -0.246 0.000 0.933 6 K CB -0.303 32.137 32.500 -0.100 0.000 0.717 6 K HN 0.198 nan 8.250 nan 0.000 0.442 7 E N 1.215 121.354 120.200 -0.101 0.000 2.106 7 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 7 E C 1.735 178.282 176.600 -0.089 0.000 0.984 7 E CA 1.421 57.767 56.400 -0.089 0.000 0.806 7 E CB -0.148 29.524 29.700 -0.048 0.000 0.750 7 E HN 0.264 nan 8.360 nan 0.000 0.458 8 A N 0.571 123.352 122.820 -0.065 0.000 1.902 8 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 8 A C 2.314 179.866 177.584 -0.053 0.000 1.181 8 A CA 1.447 53.470 52.037 -0.023 0.000 0.623 8 A CB -0.740 18.285 19.000 0.042 0.000 0.818 8 A HN 0.348 nan 8.150 nan 0.000 0.443 9 L N -0.862 120.249 121.223 -0.187 0.000 2.141 9 L HA -0.147 4.193 4.340 -0.001 0.000 0.209 9 L C 2.879 179.722 176.870 -0.046 0.000 1.094 9 L CA 0.873 55.619 54.840 -0.158 0.000 0.763 9 L CB -0.484 41.357 42.059 -0.362 0.000 0.908 9 L HN 0.435 nan 8.230 nan 0.000 0.437 10 A N -0.100 122.649 122.820 -0.118 0.000 2.172 10 A HA -0.097 4.223 4.320 -0.001 0.000 0.216 10 A C 2.124 179.533 177.584 -0.291 0.000 1.154 10 A CA 0.867 52.796 52.037 -0.181 0.000 0.701 10 A CB -0.361 18.503 19.000 -0.225 0.000 0.789 10 A HN 0.362 nan 8.150 nan 0.000 0.465 11 R N -2.104 118.336 120.500 -0.101 0.000 2.393 11 R HA 0.202 4.542 4.340 -0.001 0.000 0.244 11 R C -0.719 175.807 176.300 0.378 0.000 0.920 11 R CA -0.227 55.895 56.100 0.038 0.000 1.076 11 R CB 0.124 30.473 30.300 0.082 0.000 1.119 11 R HN 0.428 nan 8.270 nan 0.000 0.524 12 F N 1.735 121.782 119.950 0.161 0.000 2.334 12 F HA 0.450 4.977 4.527 -0.001 0.000 0.367 12 F C 0.011 175.969 175.800 0.262 0.000 1.115 12 F CA -1.524 56.587 58.000 0.185 0.000 1.116 12 F CB 0.508 39.562 39.000 0.090 0.000 1.230 12 F HN -0.077 nan 8.300 nan 0.000 0.484 13 A N 4.338 127.033 122.820 -0.208 0.000 2.407 13 A HA 0.626 4.946 4.320 -0.001 0.000 0.248 13 A C -0.187 177.166 177.584 -0.384 0.000 1.082 13 A CA 0.457 52.407 52.037 -0.145 0.000 0.785 13 A CB 0.109 18.931 19.000 -0.297 0.000 1.020 13 A HN 1.046 nan 8.150 nan 0.000 0.489 14 S N 0.403 116.063 115.700 -0.066 0.000 2.588 14 S HA 0.715 5.185 4.470 -0.001 0.000 0.269 14 S C 0.068 174.720 174.600 0.088 0.000 1.157 14 S CA -0.236 57.968 58.200 0.007 0.000 0.824 14 S CB 0.713 64.014 63.200 0.169 0.000 1.126 14 S HN 1.754 nan 8.310 nan 0.000 0.464 15 G N -0.034 108.817 108.800 0.086 0.000 2.588 15 G HA2 0.560 4.520 3.960 -0.001 0.000 0.278 15 G HA3 0.560 4.520 3.960 -0.001 0.000 0.278 15 G C -0.933 174.026 174.900 0.098 0.000 1.307 15 G CA -0.604 44.538 45.100 0.069 0.000 1.016 15 G HN 1.145 nan 8.290 nan 0.000 0.503 16 V N -0.007 119.944 119.914 0.062 0.000 2.588 16 V HA 0.655 4.774 4.120 -0.001 0.000 0.304 16 V C 0.360 176.443 176.094 -0.018 0.000 1.042 16 V CA -0.351 61.984 62.300 0.058 0.000 0.877 16 V CB 1.451 33.345 31.823 0.120 0.000 0.996 16 V HN 1.181 nan 8.190 nan 0.000 0.425 17 T N 1.419 115.949 114.554 -0.041 0.000 2.926 17 T HA 0.824 5.174 4.350 -0.001 0.000 0.289 17 T C -1.044 173.613 174.700 -0.072 0.000 1.054 17 T CA -0.779 61.253 62.100 -0.113 0.000 1.015 17 T CB 2.045 70.774 68.868 -0.232 0.000 1.167 17 T HN 0.337 nan 8.240 nan 0.000 0.526 18 V N 1.985 121.830 119.914 -0.115 0.000 2.443 18 V HA 0.497 4.617 4.120 -0.001 0.000 0.293 18 V C -0.403 175.599 176.094 -0.153 0.000 1.021 18 V CA -0.766 61.443 62.300 -0.152 0.000 0.848 18 V CB 1.635 33.287 31.823 -0.285 0.000 0.998 18 V HN 0.907 nan 8.190 nan 0.000 0.424 19 V N 4.370 124.218 119.914 -0.111 0.000 2.407 19 V HA 0.869 4.988 4.120 -0.001 0.000 0.278 19 V C 0.420 176.461 176.094 -0.088 0.000 1.037 19 V CA -0.192 62.070 62.300 -0.064 0.000 0.900 19 V CB 1.362 33.136 31.823 -0.082 0.000 0.983 19 V HN 0.990 nan 8.190 nan 0.000 0.459 20 A N 3.924 126.727 122.820 -0.028 0.000 2.454 20 A HA 1.041 5.361 4.320 -0.001 0.000 0.302 20 A C -0.495 177.128 177.584 0.064 0.000 1.079 20 A CA -0.244 51.773 52.037 -0.034 0.000 0.731 20 A CB 2.066 21.002 19.000 -0.107 0.000 1.299 20 A HN 1.539 nan 8.150 nan 0.000 0.413 21 A N 0.759 123.608 122.820 0.049 0.000 2.594 21 A HA 0.883 5.203 4.320 -0.001 0.000 0.295 21 A C -0.672 176.942 177.584 0.049 0.000 1.071 21 A CA -0.556 51.529 52.037 0.080 0.000 0.685 21 A CB 1.455 20.511 19.000 0.093 0.000 1.285 21 A HN 1.081 nan 8.150 nan 0.000 0.405 22 R N 0.651 121.179 120.500 0.047 0.000 2.604 22 R HA 0.668 5.008 4.340 -0.001 0.000 0.281 22 R C -2.379 173.939 176.300 0.031 0.000 1.020 22 R CA -0.681 55.440 56.100 0.035 0.000 0.899 22 R CB 1.652 31.969 30.300 0.028 0.000 1.205 22 R HN 0.700 nan 8.270 nan 0.000 0.450 23 L N 5.037 126.276 121.223 0.026 0.000 2.388 23 L HA 0.547 4.887 4.340 -0.001 0.000 0.267 23 L C 0.390 177.271 176.870 0.018 0.000 0.995 23 L CA 1.065 55.918 54.840 0.021 0.000 0.864 23 L CB 1.308 43.379 42.059 0.020 0.000 1.216 23 L HN 0.960 nan 8.230 nan 0.000 0.430 24 G N 3.865 112.674 108.800 0.015 0.000 2.609 24 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.288 24 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.288 24 G C 0.578 175.487 174.900 0.015 0.000 1.211 24 G CA 0.490 45.598 45.100 0.013 0.000 0.963 24 G HN 0.560 nan 8.290 nan 0.000 0.541 25 E N 0.942 121.152 120.200 0.016 0.000 2.526 25 E HA 0.259 4.608 4.350 -0.001 0.000 0.208 25 E C 0.131 176.745 176.600 0.023 0.000 0.997 25 E CA 0.046 56.457 56.400 0.018 0.000 0.961 25 E CB 0.884 30.593 29.700 0.016 0.000 1.030 25 E HN 0.317 nan 8.360 nan 0.000 0.483 26 E N 2.499 122.713 120.200 0.023 0.000 2.044 26 E HA 0.092 4.442 4.350 -0.001 0.000 0.282 26 E C -1.024 175.596 176.600 0.033 0.000 1.031 26 E CA -0.034 56.382 56.400 0.027 0.000 0.824 26 E CB 0.410 30.123 29.700 0.022 0.000 1.076 26 E HN 0.013 nan 8.360 nan 0.000 0.395 27 E N 3.989 124.215 120.200 0.043 0.000 2.199 27 E HA 0.444 4.793 4.350 -0.001 0.000 0.269 27 E C -0.844 175.798 176.600 0.070 0.000 0.899 27 E CA -0.913 55.518 56.400 0.051 0.000 0.772 27 E CB 0.752 30.484 29.700 0.053 0.000 1.155 27 E HN 0.324 nan 8.360 nan 0.000 0.408 28 R N 2.191 122.728 120.500 0.063 0.000 2.628 28 R HA 0.535 4.875 4.340 -0.001 0.000 0.288 28 R C -0.607 175.729 176.300 0.060 0.000 0.980 28 R CA -0.910 55.239 56.100 0.081 0.000 0.891 28 R CB 2.110 32.441 30.300 0.052 0.000 1.188 28 R HN 0.628 nan 8.270 nan 0.000 0.450 29 G N 1.453 110.331 108.800 0.130 0.000 2.482 29 G HA2 0.674 4.634 3.960 -0.001 0.000 0.317 29 G HA3 0.674 4.634 3.960 -0.001 0.000 0.317 29 G C -0.967 174.005 174.900 0.120 0.000 1.241 29 G CA -0.511 44.563 45.100 -0.042 0.000 0.967 29 G HN 0.417 nan 8.290 nan 0.000 0.482 30 M N 1.958 121.557 119.600 -0.002 0.000 2.271 30 M HA 0.353 4.832 4.480 -0.001 0.000 0.285 30 M C -0.749 175.577 176.300 0.044 0.000 1.059 30 M CA -0.444 54.897 55.300 0.069 0.000 0.940 30 M CB 1.934 34.547 32.600 0.021 0.000 1.636 30 M HN 0.464 nan 8.290 nan 0.000 0.460 31 T N 3.422 118.041 114.554 0.108 0.000 2.901 31 T HA 0.615 4.964 4.350 -0.001 0.000 0.301 31 T C -0.394 174.327 174.700 0.035 0.000 1.012 31 T CA -0.094 62.051 62.100 0.076 0.000 1.135 31 T CB 0.677 69.610 68.868 0.107 0.000 0.936 31 T HN 0.667 nan 8.240 nan 0.000 0.539 32 A N 2.005 124.838 122.820 0.023 0.000 2.488 32 A HA 0.606 4.926 4.320 -0.001 0.000 0.295 32 A C 0.856 178.472 177.584 0.053 0.000 1.045 32 A CA -0.676 51.384 52.037 0.039 0.000 0.703 32 A CB 1.193 20.229 19.000 0.060 0.000 1.271 32 A HN 0.795 nan 8.150 nan 0.000 0.400 33 T N -0.887 113.700 114.554 0.055 0.000 3.014 33 T HA 0.372 4.721 4.350 -0.001 0.000 0.250 33 T C 0.963 175.768 174.700 0.174 0.000 1.060 33 T CA 0.904 63.065 62.100 0.103 0.000 1.040 33 T CB 0.037 68.949 68.868 0.073 0.000 0.971 33 T HN 1.547 nan 8.240 nan 0.000 0.497 34 A N 1.627 124.529 122.820 0.136 0.000 2.915 34 A HA 0.589 4.908 4.320 -0.001 0.000 0.292 34 A C -0.583 177.118 177.584 0.197 0.000 1.632 34 A CA -0.605 51.509 52.037 0.128 0.000 1.337 34 A CB -1.283 17.743 19.000 0.043 0.000 1.111 34 A HN 0.616 nan 8.150 nan 0.000 0.569 35 F N 2.853 122.847 119.950 0.073 0.000 2.591 35 F HA 0.769 5.296 4.527 -0.001 0.000 0.309 35 F C -0.740 175.114 175.800 0.089 0.000 1.098 35 F CA -1.199 56.844 58.000 0.072 0.000 0.937 35 F CB 1.672 40.714 39.000 0.069 0.000 1.250 35 F HN 0.558 nan 8.300 nan 0.000 0.447 36 M N 3.488 122.495 119.600 -0.989 0.000 2.534 36 M HA 0.530 5.009 4.480 -0.001 0.000 0.280 36 M C -1.428 174.418 176.300 -0.756 0.000 1.217 36 M CA -0.787 54.119 55.300 -0.657 0.000 0.893 36 M CB 1.937 34.402 32.600 -0.226 0.000 1.730 36 M HN 0.607 nan 8.290 nan 0.000 0.483 37 S N 1.193 116.661 115.700 -0.386 0.000 2.585 37 S HA 0.489 4.959 4.470 -0.001 0.000 0.273 37 S C -0.012 174.502 174.600 -0.142 0.000 1.339 37 S CA -0.483 57.594 58.200 -0.205 0.000 1.028 37 S CB 1.824 64.998 63.200 -0.044 0.000 0.906 37 S HN 0.864 nan 8.310 nan 0.000 0.528 38 L N 0.994 122.164 121.223 -0.089 0.000 2.664 38 L HA 0.518 4.858 4.340 -0.001 0.000 0.198 38 L C 0.395 177.247 176.870 -0.030 0.000 1.057 38 L CA 0.820 55.628 54.840 -0.054 0.000 0.871 38 L CB 0.322 42.358 42.059 -0.039 0.000 1.364 38 L HN 0.855 nan 8.230 nan 0.000 0.483 39 S N -1.714 113.968 115.700 -0.030 0.000 2.556 39 S HA 0.447 4.916 4.470 -0.001 0.000 0.271 39 S C -0.173 174.414 174.600 -0.021 0.000 1.135 39 S CA -0.319 57.866 58.200 -0.025 0.000 0.858 39 S CB 1.422 64.602 63.200 -0.035 0.000 1.114 39 S HN 0.188 nan 8.310 nan 0.000 0.468 40 L N 2.595 123.810 121.223 -0.014 0.000 2.362 40 L HA 0.598 4.937 4.340 -0.001 0.000 0.204 40 L C 0.081 176.941 176.870 -0.015 0.000 1.060 40 L CA 1.358 56.193 54.840 -0.009 0.000 0.827 40 L CB -0.032 42.027 42.059 -0.001 0.000 1.027 40 L HN 0.773 nan 8.230 nan 0.000 0.474 41 E N 2.330 122.521 120.200 -0.016 0.000 2.331 41 E HA 0.329 4.679 4.350 -0.001 0.000 0.243 41 E C -2.273 174.314 176.600 -0.022 0.000 0.925 41 E CA -1.759 54.631 56.400 -0.017 0.000 0.760 41 E CB 0.831 30.527 29.700 -0.007 0.000 1.254 41 E HN 0.266 nan 8.360 nan 0.000 0.419 42 P HA 0.217 nan 4.420 nan 0.000 0.276 42 P C -2.664 174.595 177.300 -0.069 0.000 1.261 42 P CA -1.765 61.301 63.100 -0.058 0.000 0.800 42 P CB 0.252 31.899 31.700 -0.089 0.000 1.066 43 P HA 0.240 nan 4.420 nan 0.000 0.279 43 P C -0.763 176.497 177.300 -0.067 0.000 1.318 43 P CA 0.383 63.455 63.100 -0.046 0.000 0.819 43 P CB 0.298 31.980 31.700 -0.029 0.000 0.927 44 L N 4.190 125.376 121.223 -0.061 0.000 2.370 44 L HA 0.721 5.060 4.340 -0.001 0.000 0.266 44 L C 0.400 177.260 176.870 -0.017 0.000 1.002 44 L CA -1.287 53.518 54.840 -0.059 0.000 0.818 44 L CB 2.409 44.406 42.059 -0.103 0.000 1.325 44 L HN 0.159 nan 8.230 nan 0.000 0.418 45 V N -1.114 118.813 119.914 0.022 0.000 3.040 45 V HA 1.030 5.150 4.120 -0.001 0.000 0.312 45 V C -0.671 175.431 176.094 0.012 0.000 1.115 45 V CA -0.586 61.701 62.300 -0.021 0.000 0.998 45 V CB 1.776 33.671 31.823 0.120 0.000 1.042 45 V HN 0.900 nan 8.190 nan 0.000 0.433 46 A N 3.121 125.869 122.820 -0.121 0.000 2.454 46 A HA 1.059 5.379 4.320 -0.001 0.000 0.302 46 A C -1.018 176.533 177.584 -0.056 0.000 1.079 46 A CA -0.628 51.394 52.037 -0.025 0.000 0.731 46 A CB 1.755 20.747 19.000 -0.013 0.000 1.299 46 A HN 2.219 nan 8.150 nan 0.000 0.413 47 L N -2.045 119.197 121.223 0.032 0.000 2.622 47 L HA 0.951 5.290 4.340 -0.001 0.000 0.258 47 L C -0.377 176.524 176.870 0.051 0.000 0.996 47 L CA -0.743 54.137 54.840 0.066 0.000 0.858 47 L CB 1.490 43.639 42.059 0.151 0.000 1.449 47 L HN 1.150 nan 8.230 nan 0.000 0.411 48 A N 1.225 124.090 122.820 0.076 0.000 2.288 48 A HA 0.864 5.183 4.320 -0.001 0.000 0.320 48 A C -0.751 176.958 177.584 0.209 0.000 1.217 48 A CA -0.638 51.473 52.037 0.123 0.000 0.840 48 A CB 1.165 20.195 19.000 0.051 0.000 1.179 48 A HN 0.685 nan 8.150 nan 0.000 0.504 49 V N 2.250 122.265 119.914 0.170 0.000 2.540 49 V HA 0.402 4.522 4.120 -0.001 0.000 0.302 49 V C 0.783 176.804 176.094 -0.123 0.000 1.035 49 V CA -0.614 61.717 62.300 0.052 0.000 0.873 49 V CB 1.735 33.524 31.823 -0.056 0.000 0.992 49 V HN 1.008 nan 8.190 nan 0.000 0.428 50 S N 2.925 118.378 115.700 -0.411 0.000 2.558 50 S HA 0.021 4.490 4.470 -0.001 0.000 0.288 50 S C 1.257 175.657 174.600 -0.333 0.000 1.318 50 S CA -0.193 57.541 58.200 -0.776 0.000 1.056 50 S CB 0.534 63.420 63.200 -0.525 0.000 0.853 50 S HN 0.765 nan 8.310 nan 0.000 0.505 51 E N 3.141 123.182 120.200 -0.266 0.000 2.265 51 E HA -0.055 4.295 4.350 -0.001 0.000 0.196 51 E C 1.244 177.783 176.600 -0.102 0.000 0.996 51 E CA 0.685 57.010 56.400 -0.125 0.000 0.832 51 E CB 0.036 29.692 29.700 -0.074 0.000 0.756 51 E HN 0.508 nan 8.360 nan 0.000 0.491 52 R N 0.068 120.495 120.500 -0.121 0.000 2.359 52 R HA 0.251 4.591 4.340 -0.001 0.000 0.231 52 R C 0.263 176.518 176.300 -0.075 0.000 0.913 52 R CA -0.110 55.942 56.100 -0.080 0.000 1.075 52 R CB 0.093 30.353 30.300 -0.066 0.000 1.087 52 R HN -0.067 nan 8.270 nan 0.000 0.515 53 A N 1.285 124.049 122.820 -0.094 0.000 2.409 53 A HA 0.158 4.478 4.320 -0.001 0.000 0.262 53 A C 0.884 178.440 177.584 -0.046 0.000 1.113 53 A CA -0.199 51.796 52.037 -0.069 0.000 0.790 53 A CB 0.540 19.491 19.000 -0.082 0.000 1.046 53 A HN 0.118 nan 8.150 nan 0.000 0.496 54 K N 1.642 122.024 120.400 -0.029 0.000 2.283 54 K HA -0.125 4.195 4.320 -0.001 0.000 0.202 54 K C 1.567 178.158 176.600 -0.014 0.000 1.048 54 K CA 0.974 57.251 56.287 -0.017 0.000 0.948 54 K CB -0.271 32.225 32.500 -0.007 0.000 0.742 54 K HN 0.662 nan 8.250 nan 0.000 0.458 55 L N 1.114 122.326 121.223 -0.019 0.000 2.093 55 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 55 L C 1.927 178.776 176.870 -0.035 0.000 1.085 55 L CA 1.269 56.096 54.840 -0.021 0.000 0.755 55 L CB -0.487 41.553 42.059 -0.032 0.000 0.904 55 L HN 0.040 nan 8.230 nan 0.000 0.435 56 L N 0.427 121.620 121.223 -0.049 0.000 1.978 56 L HA -0.158 4.181 4.340 -0.001 0.000 0.218 56 L C -0.365 176.484 176.870 -0.033 0.000 1.075 56 L CA 2.419 57.226 54.840 -0.054 0.000 0.767 56 L CB -1.894 40.129 42.059 -0.060 0.000 0.890 56 L HN 0.206 nan 8.230 nan 0.000 0.434 57 P HA -0.132 nan 4.420 nan 0.000 0.216 57 P C 2.017 179.316 177.300 -0.003 0.000 1.150 57 P CA 1.392 64.484 63.100 -0.013 0.000 0.837 57 P CB 0.003 31.696 31.700 -0.011 0.000 0.786 58 V N -0.487 119.427 119.914 0.000 0.000 2.358 58 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 58 V C 2.384 178.492 176.094 0.024 0.000 1.047 58 V CA 1.395 63.703 62.300 0.013 0.000 1.035 58 V CB -1.171 30.661 31.823 0.016 0.000 0.658 58 V HN 0.078 nan 8.190 nan 0.000 0.452 59 L N -0.155 121.077 121.223 0.016 0.000 2.046 59 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 59 L C 2.557 179.459 176.870 0.053 0.000 1.077 59 L CA 1.995 56.859 54.840 0.041 0.000 0.747 59 L CB -0.218 41.821 42.059 -0.033 0.000 0.896 59 L HN 0.379 nan 8.230 nan 0.000 0.432 60 E N -0.692 119.518 120.200 0.018 0.000 2.106 60 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 60 E C 2.012 178.624 176.600 0.021 0.000 0.984 60 E CA 0.944 57.354 56.400 0.016 0.000 0.806 60 E CB -0.189 29.507 29.700 -0.006 0.000 0.750 60 E HN 0.646 nan 8.360 nan 0.000 0.458 61 G N 0.442 109.252 108.800 0.018 0.000 2.408 61 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 61 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 61 G C 1.552 176.466 174.900 0.024 0.000 1.150 61 G CA 0.732 45.842 45.100 0.016 0.000 0.776 61 G HN 0.366 nan 8.290 nan 0.000 0.542 62 A N -0.177 122.666 122.820 0.037 0.000 2.016 62 A HA 0.415 4.734 4.320 -0.001 0.000 0.217 62 A C 2.257 179.869 177.584 0.047 0.000 1.162 62 A CA 1.537 53.600 52.037 0.042 0.000 0.662 62 A CB -0.583 18.450 19.000 0.055 0.000 0.812 62 A HN 1.590 nan 8.150 nan 0.000 0.450 63 G N -2.287 106.552 108.800 0.065 0.000 2.168 63 G HA2 0.175 4.135 3.960 -0.001 0.000 0.257 63 G HA3 0.175 4.135 3.960 -0.001 0.000 0.257 63 G C 0.252 175.197 174.900 0.074 0.000 0.997 63 G CA 0.845 45.984 45.100 0.065 0.000 0.708 63 G HN 1.932 nan 8.290 nan 0.000 0.520 64 A N -1.242 121.644 122.820 0.110 0.000 2.608 64 A HA 1.072 5.391 4.320 -0.001 0.000 0.292 64 A C -0.676 177.009 177.584 0.169 0.000 1.066 64 A CA -0.012 52.047 52.037 0.037 0.000 0.676 64 A CB 1.323 20.306 19.000 -0.029 0.000 1.277 64 A HN 1.858 nan 8.150 nan 0.000 0.413 65 F N -1.598 118.354 119.950 0.004 0.000 2.858 65 F HA 0.835 5.362 4.527 -0.001 0.000 0.319 65 F C -0.400 175.395 175.800 -0.008 0.000 1.166 65 F CA -0.164 57.834 58.000 -0.004 0.000 0.899 65 F CB 1.091 40.093 39.000 0.002 0.000 1.332 65 F HN 0.972 nan 8.300 nan 0.000 0.461 66 T N -0.712 113.986 114.554 0.240 0.000 2.907 66 T HA 0.823 5.173 4.350 -0.001 0.000 0.292 66 T C -1.636 173.174 174.700 0.183 0.000 1.043 66 T CA -0.862 61.300 62.100 0.102 0.000 1.003 66 T CB 1.712 70.585 68.868 0.010 0.000 1.084 66 T HN 0.866 nan 8.240 nan 0.000 0.483 67 V N 2.156 122.121 119.914 0.086 0.000 2.443 67 V HA 0.557 4.676 4.120 -0.001 0.000 0.293 67 V C -0.306 175.725 176.094 -0.103 0.000 1.021 67 V CA -0.763 61.541 62.300 0.007 0.000 0.848 67 V CB 1.779 33.616 31.823 0.023 0.000 0.998 67 V HN 1.101 nan 8.190 nan 0.000 0.424 68 S N 5.924 121.542 115.700 -0.136 0.000 2.437 68 S HA 0.661 5.131 4.470 -0.001 0.000 0.305 68 S C -0.368 174.131 174.600 -0.169 0.000 1.109 68 S CA -0.562 57.555 58.200 -0.138 0.000 1.099 68 S CB 1.154 64.280 63.200 -0.123 0.000 1.004 68 S HN 0.538 nan 8.310 nan 0.000 0.475 69 L N 4.092 125.216 121.223 -0.165 0.000 2.261 69 L HA 0.399 4.739 4.340 -0.001 0.000 0.289 69 L C -0.259 176.547 176.870 -0.107 0.000 1.059 69 L CA -0.514 54.228 54.840 -0.164 0.000 0.816 69 L CB 0.209 42.169 42.059 -0.164 0.000 1.191 69 L HN 0.415 nan 8.230 nan 0.000 0.431 70 L N 4.310 125.481 121.223 -0.085 0.000 2.426 70 L HA 0.331 4.670 4.340 -0.001 0.000 0.271 70 L C 0.738 177.565 176.870 -0.072 0.000 1.169 70 L CA -0.282 54.520 54.840 -0.064 0.000 0.836 70 L CB 0.501 42.535 42.059 -0.041 0.000 1.112 70 L HN 0.717 nan 8.230 nan 0.000 0.465 71 R N 1.278 121.732 120.500 -0.076 0.000 2.700 71 R HA 0.377 4.717 4.340 -0.001 0.000 0.253 71 R C -0.286 175.960 176.300 -0.091 0.000 1.091 71 R CA -0.905 55.139 56.100 -0.094 0.000 1.104 71 R CB 0.895 31.141 30.300 -0.091 0.000 1.202 71 R HN 0.547 nan 8.270 nan 0.000 0.532 72 E N -0.337 119.799 120.200 -0.107 0.000 2.465 72 E HA 0.085 4.434 4.350 -0.001 0.000 0.260 72 E C 0.275 176.831 176.600 -0.073 0.000 0.980 72 E CA 1.359 57.707 56.400 -0.087 0.000 0.927 72 E CB 0.197 29.838 29.700 -0.097 0.000 0.934 72 E HN 0.845 nan 8.360 nan 0.000 0.459 73 G N 3.760 112.515 108.800 -0.075 0.000 2.176 73 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.232 73 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.232 73 G C 0.526 175.371 174.900 -0.091 0.000 0.986 73 G CA 0.310 45.367 45.100 -0.072 0.000 0.643 73 G HN 0.611 nan 8.290 nan 0.000 0.522 74 Q N -0.056 119.679 119.800 -0.109 0.000 2.217 74 Q HA 0.308 4.648 4.340 -0.001 0.000 0.226 74 Q C 1.573 177.468 176.000 -0.174 0.000 0.875 74 Q CA 0.048 55.787 55.803 -0.106 0.000 0.974 74 Q CB 0.201 28.897 28.738 -0.071 0.000 1.079 74 Q HN 0.613 nan 8.270 nan 0.000 0.463 75 E N 1.182 121.212 120.200 -0.283 0.000 2.130 75 E HA -0.228 4.121 4.350 -0.001 0.000 0.196 75 E C 1.919 178.360 176.600 -0.265 0.000 0.998 75 E CA 1.528 57.614 56.400 -0.522 0.000 0.806 75 E CB -0.092 29.271 29.700 -0.561 0.000 0.738 75 E HN 0.453 nan 8.360 nan 0.000 0.459 76 A N 0.403 123.141 122.820 -0.136 0.000 1.940 76 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 76 A C 2.459 180.032 177.584 -0.019 0.000 1.176 76 A CA 1.512 53.514 52.037 -0.059 0.000 0.631 76 A CB -0.687 18.281 19.000 -0.053 0.000 0.814 76 A HN 0.161 nan 8.150 nan 0.000 0.446 77 V N -0.504 119.404 119.914 -0.009 0.000 2.358 77 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 77 V C 2.803 179.014 176.094 0.196 0.000 1.047 77 V CA 2.255 64.614 62.300 0.098 0.000 1.035 77 V CB -0.835 31.058 31.823 0.116 0.000 0.658 77 V HN 0.678 nan 8.190 nan 0.000 0.452 78 S N -0.571 115.183 115.700 0.091 0.000 2.356 78 S HA -0.228 4.242 4.470 -0.001 0.000 0.223 78 S C 2.044 176.740 174.600 0.160 0.000 1.032 78 S CA 1.650 59.930 58.200 0.134 0.000 1.005 78 S CB -0.273 62.974 63.200 0.078 0.000 0.867 78 S HN 0.618 nan 8.310 nan 0.000 0.449 79 E N 0.651 120.920 120.200 0.116 0.000 2.051 79 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 79 E C 1.978 178.604 176.600 0.043 0.000 0.991 79 E CA 1.130 57.595 56.400 0.109 0.000 0.799 79 E CB -0.852 28.904 29.700 0.093 0.000 0.748 79 E HN 0.722 nan 8.360 nan 0.000 0.449 80 H N -0.198 118.812 119.070 -0.100 0.000 2.290 80 H HA -0.138 4.418 4.556 -0.001 0.000 0.298 80 H C 1.455 176.586 175.328 -0.327 0.000 1.087 80 H CA 1.436 57.319 56.048 -0.275 0.000 1.291 80 H CB -0.211 29.270 29.762 -0.468 0.000 1.369 80 H HN 0.094 nan 8.280 nan 0.000 0.492 81 F N 0.171 120.184 119.950 0.105 0.000 2.816 81 F HA 0.169 4.696 4.527 -0.001 0.000 0.302 81 F C 2.205 177.997 175.800 -0.013 0.000 1.178 81 F CA 0.615 58.638 58.000 0.037 0.000 1.421 81 F CB -0.043 39.011 39.000 0.089 0.000 1.114 81 F HN 0.209 nan 8.300 nan 0.000 0.573 82 A N -0.586 122.283 122.820 0.081 0.000 2.308 82 A HA 0.536 4.856 4.320 -0.001 0.000 0.217 82 A C 1.883 179.459 177.584 -0.012 0.000 1.216 82 A CA 0.611 52.674 52.037 0.044 0.000 0.864 82 A CB -0.574 18.454 19.000 0.047 0.000 0.902 82 A HN 0.499 nan 8.150 nan 0.000 0.499 83 G N -0.565 108.191 108.800 -0.075 0.000 2.163 83 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.213 83 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.213 83 G C 0.153 174.982 174.900 -0.117 0.000 0.991 83 G CA -0.059 44.980 45.100 -0.102 0.000 0.653 83 G HN 0.467 nan 8.290 nan 0.000 0.518 84 R N 0.968 121.393 120.500 -0.124 0.000 2.505 84 R HA 0.358 4.697 4.340 -0.001 0.000 0.284 84 R C -2.729 173.495 176.300 -0.128 0.000 1.324 84 R CA -1.826 54.221 56.100 -0.089 0.000 1.432 84 R CB 1.226 31.512 30.300 -0.023 0.000 1.107 84 R HN 0.125 nan 8.270 nan 0.000 0.587 85 P HA -0.153 nan 4.420 nan 0.000 0.263 85 P C -0.627 176.696 177.300 0.038 0.000 1.162 85 P CA 0.808 63.810 63.100 -0.162 0.000 0.758 85 P CB 0.578 32.205 31.700 -0.122 0.000 0.773 86 K N 2.363 122.914 120.400 0.250 0.000 2.469 86 K HA 0.327 4.646 4.320 -0.001 0.000 0.254 86 K C -0.196 176.424 176.600 0.033 0.000 0.939 86 K CA -0.756 55.590 56.287 0.098 0.000 0.812 86 K CB 2.183 34.711 32.500 0.046 0.000 1.301 86 K HN 0.428 nan 8.250 nan 0.000 0.433 87 E N -0.356 119.837 120.200 -0.012 0.000 2.373 87 E HA 0.255 4.604 4.350 -0.001 0.000 0.263 87 E C 0.603 177.157 176.600 -0.076 0.000 1.073 87 E CA 0.552 56.930 56.400 -0.036 0.000 0.894 87 E CB 0.551 30.238 29.700 -0.021 0.000 1.008 87 E HN 0.804 nan 8.360 nan 0.000 0.420 88 G N 2.545 111.296 108.800 -0.081 0.000 2.155 88 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.257 88 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.257 88 G C 0.096 174.915 174.900 -0.135 0.000 0.983 88 G CA -0.081 44.968 45.100 -0.085 0.000 0.676 88 G HN 0.340 nan 8.290 nan 0.000 0.528 89 I N 0.882 121.297 120.570 -0.257 0.000 2.339 89 I HA 0.768 4.937 4.170 -0.001 0.000 0.290 89 I C 0.414 176.294 176.117 -0.394 0.000 0.994 89 I CA -0.565 60.497 61.300 -0.396 0.000 1.191 89 I CB 0.954 38.495 38.000 -0.765 0.000 1.343 89 I HN 0.637 nan 8.210 nan 0.000 0.458 90 A N 6.817 129.568 122.820 -0.115 0.000 2.577 90 A HA 0.654 4.973 4.320 -0.001 0.000 0.297 90 A C -0.949 176.723 177.584 0.146 0.000 1.060 90 A CA -0.631 51.433 52.037 0.045 0.000 0.697 90 A CB 1.128 20.135 19.000 0.011 0.000 1.281 90 A HN 0.565 nan 8.150 nan 0.000 0.402 91 L N 1.183 122.537 121.223 0.218 0.000 2.461 91 L HA 0.355 4.694 4.340 -0.001 0.000 0.272 91 L C 0.404 177.303 176.870 0.047 0.000 1.197 91 L CA 0.386 55.283 54.840 0.097 0.000 0.836 91 L CB 0.514 42.602 42.059 0.048 0.000 1.105 91 L HN 0.733 nan 8.230 nan 0.000 0.477 92 E N 2.191 122.400 120.200 0.015 0.000 2.246 92 E HA 0.193 4.543 4.350 -0.001 0.000 0.266 92 E C -0.733 175.864 176.600 -0.005 0.000 0.880 92 E CA -0.604 55.800 56.400 0.007 0.000 0.762 92 E CB 1.574 31.276 29.700 0.003 0.000 1.180 92 E HN 0.444 nan 8.360 nan 0.000 0.416 93 E N 1.076 121.275 120.200 -0.002 0.000 2.791 93 E HA -0.254 4.096 4.350 -0.001 0.000 0.271 93 E C 0.610 177.203 176.600 -0.012 0.000 1.044 93 E CA 1.235 57.631 56.400 -0.007 0.000 0.814 93 E CB -1.692 28.001 29.700 -0.012 0.000 1.400 93 E HN 1.111 nan 8.360 nan 0.000 0.423 94 G N -0.133 108.662 108.800 -0.009 0.000 2.148 94 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.254 94 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.254 94 G C 0.235 175.111 174.900 -0.041 0.000 0.981 94 G CA 1.483 46.574 45.100 -0.015 0.000 0.670 94 G HN 0.639 nan 8.290 nan 0.000 0.528 95 R N -2.204 118.265 120.500 -0.051 0.000 2.870 95 R HA 0.776 5.115 4.340 -0.001 0.000 0.262 95 R C -0.715 175.536 176.300 -0.083 0.000 1.112 95 R CA -0.748 55.304 56.100 -0.081 0.000 0.976 95 R CB 0.563 30.827 30.300 -0.061 0.000 1.261 95 R HN 0.411 nan 8.270 nan 0.000 0.453 96 V N 1.597 121.453 119.914 -0.097 0.000 2.406 96 V HA 0.311 4.430 4.120 -0.001 0.000 0.272 96 V C 0.216 176.288 176.094 -0.037 0.000 1.043 96 V CA -0.557 61.706 62.300 -0.062 0.000 0.915 96 V CB 0.944 32.724 31.823 -0.070 0.000 0.988 96 V HN 0.665 nan 8.190 nan 0.000 0.466 97 K N 3.683 124.072 120.400 -0.018 0.000 2.326 97 K HA 0.421 4.740 4.320 -0.001 0.000 0.275 97 K C 1.111 177.699 176.600 -0.020 0.000 1.018 97 K CA 0.777 57.053 56.287 -0.018 0.000 0.962 97 K CB 0.543 33.036 32.500 -0.011 0.000 0.953 97 K HN 1.017 nan 8.250 nan 0.000 0.475 98 G N 1.672 110.458 108.800 -0.024 0.000 2.159 98 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.256 98 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.256 98 G C 0.154 175.034 174.900 -0.035 0.000 0.977 98 G CA 0.200 45.285 45.100 -0.026 0.000 0.652 98 G HN 0.921 nan 8.290 nan 0.000 0.531 99 A N -0.646 122.150 122.820 -0.040 0.000 2.296 99 A HA 0.776 5.095 4.320 -0.001 0.000 0.264 99 A C 1.630 179.181 177.584 -0.054 0.000 1.097 99 A CA 0.353 52.358 52.037 -0.053 0.000 0.811 99 A CB 0.332 19.293 19.000 -0.064 0.000 1.072 99 A HN 0.700 nan 8.150 nan 0.000 0.495 100 L N -0.230 120.953 121.223 -0.065 0.000 2.141 100 L HA 0.122 4.462 4.340 -0.001 0.000 0.209 100 L C 1.110 177.949 176.870 -0.051 0.000 1.094 100 L CA 1.551 56.354 54.840 -0.062 0.000 0.763 100 L CB -0.261 41.750 42.059 -0.080 0.000 0.908 100 L HN 0.864 nan 8.230 nan 0.000 0.437 101 A N -1.644 121.140 122.820 -0.061 0.000 2.597 101 A HA 0.636 4.956 4.320 -0.001 0.000 0.292 101 A C -1.560 175.984 177.584 -0.067 0.000 1.057 101 A CA -0.485 51.521 52.037 -0.052 0.000 0.674 101 A CB 1.412 20.386 19.000 -0.043 0.000 1.278 101 A HN -0.244 nan 8.150 nan 0.000 0.416 102 V N 1.224 121.106 119.914 -0.052 0.000 2.709 102 V HA 0.556 4.676 4.120 -0.001 0.000 0.308 102 V C -0.800 175.270 176.094 -0.041 0.000 1.062 102 V CA -0.356 61.910 62.300 -0.056 0.000 0.901 102 V CB 1.698 33.492 31.823 -0.049 0.000 1.003 102 V HN 0.738 nan 8.190 nan 0.000 0.425 103 L N 5.054 126.254 121.223 -0.038 0.000 2.325 103 L HA 0.626 4.966 4.340 -0.001 0.000 0.281 103 L C -0.054 176.783 176.870 -0.055 0.000 1.004 103 L CA -0.600 54.227 54.840 -0.023 0.000 0.823 103 L CB 1.711 43.787 42.059 0.028 0.000 1.236 103 L HN 0.527 nan 8.230 nan 0.000 0.415 104 R N 2.562 123.014 120.500 -0.081 0.000 2.229 104 R HA 0.556 4.895 4.340 -0.001 0.000 0.332 104 R C -1.112 175.066 176.300 -0.203 0.000 0.989 104 R CA -0.488 55.536 56.100 -0.128 0.000 0.842 104 R CB 1.370 31.618 30.300 -0.088 0.000 1.119 104 R HN 0.576 nan 8.270 nan 0.000 0.456 105 C N 2.147 121.208 119.300 -0.399 0.000 2.614 105 C HA 0.579 5.038 4.460 -0.001 0.000 0.320 105 C C 0.176 174.863 174.990 -0.505 0.000 1.200 105 C CA -1.126 57.582 59.018 -0.517 0.000 1.700 105 C CB 1.620 28.832 27.740 -0.881 0.000 2.275 105 C HN 0.878 nan 8.230 nan 0.000 0.492 106 R N 0.996 121.323 120.500 -0.290 0.000 2.604 106 R HA 0.741 5.080 4.340 -0.001 0.000 0.287 106 R C -0.886 175.364 176.300 -0.083 0.000 0.970 106 R CA -0.641 55.366 56.100 -0.154 0.000 0.946 106 R CB 0.658 30.922 30.300 -0.060 0.000 1.127 106 R HN 0.559 nan 8.270 nan 0.000 0.473 107 L N 2.880 124.125 121.223 0.037 0.000 2.477 107 L HA 0.060 4.399 4.340 -0.001 0.000 0.272 107 L C 0.507 177.452 176.870 0.125 0.000 1.157 107 L CA 0.721 55.662 54.840 0.168 0.000 0.889 107 L CB 0.305 42.463 42.059 0.165 0.000 1.158 107 L HN 0.874 nan 8.230 nan 0.000 0.473 108 H N 4.278 123.376 119.070 0.046 0.000 2.439 108 H HA 0.642 5.198 4.556 -0.001 0.000 0.299 108 H C -0.057 175.245 175.328 -0.043 0.000 1.033 108 H CA 0.671 56.725 56.048 0.009 0.000 1.348 108 H CB 0.608 30.387 29.762 0.028 0.000 1.449 108 H HN 0.707 nan 8.280 nan 0.000 0.544 109 A N -0.154 122.615 122.820 -0.085 0.000 2.601 109 A HA 0.535 4.854 4.320 -0.001 0.000 0.291 109 A C -1.994 175.348 177.584 -0.403 0.000 1.075 109 A CA -0.740 51.077 52.037 -0.368 0.000 0.671 109 A CB 0.780 19.422 19.000 -0.595 0.000 1.277 109 A HN 0.165 nan 8.150 nan 0.000 0.417 110 L N 1.161 122.048 121.223 -0.561 0.000 2.439 110 L HA 0.612 4.952 4.340 -0.001 0.000 0.270 110 L C -1.655 174.964 176.870 -0.420 0.000 0.972 110 L CA -0.414 54.212 54.840 -0.357 0.000 0.836 110 L CB 1.710 43.670 42.059 -0.165 0.000 1.255 110 L HN 0.741 nan 8.230 nan 0.000 0.404 111 Y N 2.212 122.524 120.300 0.020 0.000 2.524 111 Y HA 0.553 5.102 4.550 -0.001 0.000 0.344 111 Y C -2.260 173.650 175.900 0.016 0.000 1.012 111 Y CA -3.081 55.028 58.100 0.016 0.000 1.068 111 Y CB 1.205 39.676 38.460 0.018 0.000 1.249 111 Y HN 0.360 nan 8.280 nan 0.000 0.468 112 P HA 0.192 nan 4.420 nan 0.000 0.266 112 P C 0.178 177.539 177.300 0.101 0.000 1.195 112 P CA 0.365 63.530 63.100 0.107 0.000 0.768 112 P CB 0.562 32.309 31.700 0.078 0.000 0.838 113 G N 1.300 110.152 108.800 0.087 0.000 5.077 113 G HA2 0.467 4.426 3.960 -0.001 0.000 0.230 113 G HA3 0.467 4.426 3.960 -0.001 0.000 0.230 113 G C 0.543 175.499 174.900 0.094 0.000 0.924 113 G CA 0.337 45.491 45.100 0.090 0.000 0.770 113 G HN 0.849 nan 8.290 nan 0.000 0.512 114 G N 1.816 110.657 108.800 0.069 0.000 2.565 114 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.295 114 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.295 114 G C 0.929 175.882 174.900 0.088 0.000 1.165 114 G CA 1.078 46.219 45.100 0.067 0.000 0.977 114 G HN 0.966 nan 8.290 nan 0.000 0.546 115 D N 0.830 121.309 120.400 0.132 0.000 2.336 115 D HA 0.363 5.002 4.640 -0.001 0.000 0.229 115 D C 0.818 177.191 176.300 0.122 0.000 1.061 115 D CA 0.903 54.978 54.000 0.124 0.000 0.875 115 D CB -0.023 40.859 40.800 0.137 0.000 0.904 115 D HN 0.684 nan 8.370 nan 0.000 0.525 116 H N -1.230 117.853 119.070 0.021 0.000 2.894 116 H HA 0.656 5.212 4.556 -0.001 0.000 0.368 116 H C -0.959 174.378 175.328 0.016 0.000 1.181 116 H CA -1.027 55.030 56.048 0.015 0.000 1.146 116 H CB 1.395 31.169 29.762 0.021 0.000 1.839 116 H HN -0.168 nan 8.280 nan 0.000 0.557 117 R N 0.847 121.413 120.500 0.110 0.000 2.589 117 R HA 0.483 4.822 4.340 -0.001 0.000 0.293 117 R C -1.174 175.174 176.300 0.080 0.000 0.963 117 R CA -0.497 55.643 56.100 0.068 0.000 0.905 117 R CB 0.622 30.927 30.300 0.008 0.000 1.144 117 R HN 0.602 nan 8.270 nan 0.000 0.459 118 I N 4.502 125.127 120.570 0.092 0.000 2.337 118 I HA 0.209 4.379 4.170 -0.001 0.000 0.291 118 I C -0.494 175.652 176.117 0.048 0.000 1.046 118 I CA -0.682 60.678 61.300 0.101 0.000 1.324 118 I CB 1.323 39.433 38.000 0.183 0.000 1.409 118 I HN 0.232 nan 8.210 nan 0.000 0.494 119 V N 7.923 127.847 119.914 0.017 0.000 2.347 119 V HA 0.303 4.423 4.120 -0.001 0.000 0.280 119 V C 0.084 176.218 176.094 0.066 0.000 1.021 119 V CA -0.613 61.672 62.300 -0.024 0.000 0.847 119 V CB 1.736 33.463 31.823 -0.161 0.000 0.990 119 V HN 0.374 nan 8.190 nan 0.000 0.444 120 V N 4.184 124.167 119.914 0.115 0.000 2.398 120 V HA 0.807 4.927 4.120 -0.001 0.000 0.286 120 V C 0.676 176.962 176.094 0.319 0.000 1.026 120 V CA -0.247 62.176 62.300 0.204 0.000 0.868 120 V CB 1.667 33.619 31.823 0.214 0.000 0.982 120 V HN 0.934 nan 8.190 nan 0.000 0.443 121 G N 3.335 112.338 108.800 0.338 0.000 2.448 121 G HA2 0.634 4.594 3.960 -0.001 0.000 0.324 121 G HA3 0.634 4.594 3.960 -0.001 0.000 0.324 121 G C -1.509 173.410 174.900 0.031 0.000 1.203 121 G CA -0.695 44.537 45.100 0.219 0.000 0.954 121 G HN 0.624 nan 8.290 nan 0.000 0.480 122 L N 2.839 124.036 121.223 -0.043 0.000 2.265 122 L HA 0.530 4.870 4.340 -0.001 0.000 0.289 122 L C -0.052 176.757 176.870 -0.100 0.000 1.033 122 L CA -0.550 54.237 54.840 -0.088 0.000 0.814 122 L CB 1.488 43.515 42.059 -0.054 0.000 1.203 122 L HN 0.251 nan 8.230 nan 0.000 0.423 123 V N 6.198 126.067 119.914 -0.076 0.000 2.446 123 V HA 0.119 4.239 4.120 -0.001 0.000 0.276 123 V C 0.890 176.948 176.094 -0.061 0.000 1.030 123 V CA 0.172 62.431 62.300 -0.069 0.000 1.033 123 V CB 0.341 32.149 31.823 -0.025 0.000 0.993 123 V HN 0.902 nan 8.190 nan 0.000 0.477 124 E N 3.009 123.165 120.200 -0.073 0.000 2.413 124 E HA 0.199 4.548 4.350 -0.001 0.000 0.203 124 E C 0.449 177.023 176.600 -0.043 0.000 0.957 124 E CA 0.085 56.452 56.400 -0.054 0.000 0.950 124 E CB 1.134 30.798 29.700 -0.060 0.000 0.957 124 E HN 0.794 nan 8.360 nan 0.000 0.497 125 E N 0.529 120.700 120.200 -0.048 0.000 2.343 125 E HA 0.383 4.733 4.350 -0.001 0.000 0.278 125 E C -1.810 174.770 176.600 -0.033 0.000 0.910 125 E CA -0.568 55.810 56.400 -0.037 0.000 0.757 125 E CB 2.445 32.122 29.700 -0.039 0.000 1.218 125 E HN -0.181 nan 8.360 nan 0.000 0.435 126 V N 2.724 122.624 119.914 -0.022 0.000 2.709 126 V HA 0.457 4.577 4.120 -0.001 0.000 0.308 126 V C -0.779 175.305 176.094 -0.017 0.000 1.062 126 V CA -0.731 61.559 62.300 -0.017 0.000 0.901 126 V CB 1.928 33.747 31.823 -0.007 0.000 1.003 126 V HN 0.703 nan 8.190 nan 0.000 0.425 127 E N 3.503 123.691 120.200 -0.020 0.000 2.234 127 E HA 0.691 5.041 4.350 -0.001 0.000 0.266 127 E C -1.856 174.732 176.600 -0.019 0.000 0.877 127 E CA -0.640 55.748 56.400 -0.019 0.000 0.758 127 E CB 1.940 31.625 29.700 -0.024 0.000 1.170 127 E HN 0.604 nan 8.360 nan 0.000 0.415 128 L N 3.389 124.603 121.223 -0.014 0.000 2.356 128 L HA 0.582 4.922 4.340 -0.001 0.000 0.277 128 L C 0.616 177.479 176.870 -0.013 0.000 0.996 128 L CA -0.805 54.028 54.840 -0.012 0.000 0.822 128 L CB 1.854 43.911 42.059 -0.004 0.000 1.256 128 L HN 0.653 nan 8.230 nan 0.000 0.413 129 G N 1.816 110.605 108.800 -0.018 0.000 2.531 129 G HA2 0.356 4.315 3.960 -0.001 0.000 0.281 129 G HA3 0.356 4.315 3.960 -0.001 0.000 0.281 129 G C -0.357 174.538 174.900 -0.009 0.000 1.382 129 G CA -0.522 44.568 45.100 -0.017 0.000 1.045 129 G HN 0.607 nan 8.290 nan 0.000 0.533 130 E N -0.801 119.395 120.200 -0.007 0.000 2.408 130 E HA 0.333 4.683 4.350 -0.001 0.000 0.259 130 E C 0.949 177.552 176.600 0.004 0.000 1.110 130 E CA 0.085 56.488 56.400 0.004 0.000 0.929 130 E CB 0.563 30.266 29.700 0.005 0.000 0.971 130 E HN 0.484 nan 8.360 nan 0.000 0.438 131 G N -0.119 108.697 108.800 0.027 0.000 2.611 131 G HA2 0.499 4.459 3.960 -0.001 0.000 0.273 131 G HA3 0.499 4.459 3.960 -0.001 0.000 0.273 131 G C 0.103 175.022 174.900 0.032 0.000 1.305 131 G CA 0.184 45.310 45.100 0.044 0.000 1.010 131 G HN 0.699 nan 8.290 nan 0.000 0.509 132 G N -1.387 107.430 108.800 0.028 0.000 2.347 132 G HA2 0.318 4.277 3.960 -0.001 0.000 0.477 132 G HA3 0.318 4.277 3.960 -0.001 0.000 0.477 132 G C -3.135 171.488 174.900 -0.463 0.000 1.349 132 G CA -0.306 44.753 45.100 -0.069 0.000 1.000 132 G HN 0.724 nan 8.290 nan 0.000 0.605 133 P HA 0.409 nan 4.420 nan 0.000 0.274 133 P C -2.595 174.446 177.300 -0.432 0.000 1.231 133 P CA -0.914 61.665 63.100 -0.869 0.000 0.790 133 P CB 1.415 32.699 31.700 -0.693 0.000 0.951 134 P HA 0.291 nan 4.420 nan 0.000 0.285 134 P C -0.938 176.291 177.300 -0.118 0.000 1.285 134 P CA -0.732 62.248 63.100 -0.200 0.000 0.854 134 P CB 0.929 32.523 31.700 -0.177 0.000 1.180 135 L N 1.252 122.438 121.223 -0.061 0.000 2.305 135 L HA 0.368 4.707 4.340 -0.001 0.000 0.281 135 L C -0.747 176.165 176.870 0.070 0.000 1.085 135 L CA -0.253 54.590 54.840 0.006 0.000 0.813 135 L CB 0.585 42.645 42.059 0.001 0.000 1.157 135 L HN 0.071 nan 8.230 nan 0.000 0.436 136 V N 5.242 125.233 119.914 0.128 0.000 2.769 136 V HA 0.409 4.529 4.120 -0.001 0.000 0.312 136 V C -1.277 174.984 176.094 0.279 0.000 1.061 136 V CA -0.747 61.641 62.300 0.146 0.000 0.931 136 V CB 1.745 33.596 31.823 0.045 0.000 1.010 136 V HN 0.635 nan 8.190 nan 0.000 0.433 137 Y N 4.067 124.433 120.300 0.111 0.000 2.350 137 Y HA 0.756 5.306 4.550 -0.001 0.000 0.338 137 Y C -1.173 174.814 175.900 0.144 0.000 0.961 137 Y CA -1.289 56.859 58.100 0.080 0.000 1.100 137 Y CB 1.693 40.171 38.460 0.031 0.000 1.179 137 Y HN 0.593 nan 8.280 nan 0.000 0.454 138 F N 5.142 124.827 119.950 -0.441 0.000 2.635 138 F HA 0.299 4.826 4.527 -0.001 0.000 0.314 138 F C -0.868 174.703 175.800 -0.382 0.000 1.119 138 F CA -0.863 56.961 58.000 -0.294 0.000 1.000 138 F CB 1.404 40.303 39.000 -0.169 0.000 1.278 138 F HN 0.514 nan 8.300 nan 0.000 0.446 139 Q N 5.644 124.856 119.800 -0.980 0.000 2.452 139 Q HA -0.249 4.090 4.340 -0.001 0.000 0.318 139 Q C 0.227 175.919 176.000 -0.514 0.000 1.386 139 Q CA 1.379 56.731 55.803 -0.753 0.000 0.872 139 Q CB -1.002 27.286 28.738 -0.750 0.000 1.151 139 Q HN 0.951 nan 8.270 nan 0.000 0.417 140 R N -2.969 117.197 120.500 -0.557 0.000 3.525 140 R HA -0.200 4.139 4.340 -0.001 0.000 0.276 140 R C 0.642 176.612 176.300 -0.550 0.000 1.116 140 R CA 0.989 56.822 56.100 -0.445 0.000 0.745 140 R CB -1.922 28.266 30.300 -0.186 0.000 1.185 140 R HN 0.619 nan 8.270 nan 0.000 0.454 141 G N -1.013 107.190 108.800 -0.996 0.000 2.646 141 G HA2 0.469 4.429 3.960 -0.001 0.000 0.291 141 G HA3 0.469 4.429 3.960 -0.001 0.000 0.291 141 G C -1.430 173.118 174.900 -0.587 0.000 1.445 141 G CA -0.958 43.781 45.100 -0.602 0.000 0.814 141 G HN 0.076 nan 8.290 nan 0.000 0.495 142 Y N 1.191 121.490 120.300 -0.001 0.000 2.377 142 Y HA 0.590 5.139 4.550 -0.001 0.000 0.330 142 Y C 1.127 177.042 175.900 0.024 0.000 1.108 142 Y CA -0.237 57.916 58.100 0.088 0.000 1.308 142 Y CB 0.864 39.400 38.460 0.126 0.000 1.216 142 Y HN 0.185 nan 8.280 nan 0.000 0.518 143 R N 2.437 123.046 120.500 0.182 0.000 2.912 143 R HA 0.641 4.980 4.340 -0.001 0.000 0.262 143 R C -0.685 175.658 176.300 0.072 0.000 1.057 143 R CA -1.290 54.869 56.100 0.098 0.000 0.981 143 R CB 1.917 32.258 30.300 0.068 0.000 1.201 143 R HN 0.706 nan 8.270 nan 0.000 0.484 144 R N 0.309 120.831 120.500 0.036 0.000 2.803 144 R HA 0.574 4.914 4.340 -0.001 0.000 0.276 144 R C -0.250 176.050 176.300 0.000 0.000 0.978 144 R CA -0.906 55.201 56.100 0.013 0.000 0.939 144 R CB 1.609 31.922 30.300 0.022 0.000 1.179 144 R HN 0.281 nan 8.270 nan 0.000 0.472 145 L N 1.321 122.539 121.223 -0.009 0.000 2.379 145 L HA 0.367 4.707 4.340 -0.001 0.000 0.269 145 L C -0.028 176.908 176.870 0.110 0.000 1.084 145 L CA -1.115 53.740 54.840 0.026 0.000 0.802 145 L CB 1.614 43.678 42.059 0.007 0.000 1.175 145 L HN 0.278 nan 8.230 nan 0.000 0.448 146 V N 1.927 121.914 119.914 0.122 0.000 2.446 146 V HA -0.023 4.097 4.120 -0.001 0.000 0.276 146 V C -0.315 175.944 176.094 0.274 0.000 1.030 146 V CA 0.346 62.727 62.300 0.136 0.000 1.033 146 V CB 0.238 32.104 31.823 0.072 0.000 0.993 146 V HN 0.673 nan 8.190 nan 0.000 0.477 147 W N 8.781 130.072 121.300 -0.014 0.000 1.504 147 W HA 0.314 4.974 4.660 -0.000 0.000 0.313 147 W C -2.382 174.131 176.519 -0.009 0.000 0.936 147 W CA -1.200 56.139 57.345 -0.011 0.000 1.471 147 W CB 1.288 30.742 29.460 -0.010 0.000 1.627 147 W HN 0.529 nan 8.180 nan 0.000 0.408 148 P HA 0.355 nan 4.420 nan 0.000 0.276 148 P C -0.005 177.248 177.300 -0.078 0.000 1.252 148 P CA 0.119 63.210 63.100 -0.015 0.000 0.802 148 P CB 1.722 33.407 31.700 -0.025 0.000 1.035 149 S N 0.000 115.680 115.700 -0.033 0.000 2.498 149 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 149 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 149 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517