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 1o1a_1_R DATA FIRST_RESID 3 DATA SEQUENCE SKAAADDFKE AFLLFDRTGD AKITASQVGD IARALGQNPT NAEINKILGN DATA SEQUENCE PSKEEMNAAA ITFEEFLPML QAAANNKDQG TFEDFVEGLR VFDKEGNGTV DATA SEQUENCE MGAELRHVLA TLGEKMTEEE VEELMKGQED SNGCINYEAF VKHIMSV 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.628 174.600 0.047 0.000 1.055 3 S CA 0.000 58.236 58.200 0.060 0.000 1.107 3 S CB 0.000 63.228 63.200 0.047 0.000 0.593 4 K N 0.403 120.829 120.400 0.045 0.000 3.612 4 K HA -0.123 4.197 4.320 0.000 0.000 0.260 4 K C 0.420 177.016 176.600 -0.006 0.000 1.072 4 K CA 0.613 56.909 56.287 0.014 0.000 1.056 4 K CB -2.236 30.278 32.500 0.023 0.000 1.294 4 K HN 1.133 nan 8.250 nan 0.000 0.532 5 A N 1.708 124.535 122.820 0.012 0.000 2.500 5 A HA 0.236 4.556 4.320 0.000 0.000 0.281 5 A C 0.719 178.299 177.584 -0.007 0.000 1.092 5 A CA 1.184 53.219 52.037 -0.004 0.000 0.909 5 A CB -0.474 18.523 19.000 -0.006 0.000 0.958 5 A HN 0.465 nan 8.150 nan 0.000 0.535 6 A N 3.568 126.380 122.820 -0.014 0.000 2.539 6 A HA 0.534 4.854 4.320 0.000 0.000 0.306 6 A C 0.899 178.434 177.584 -0.081 0.000 1.392 6 A CA 0.319 52.349 52.037 -0.011 0.000 1.060 6 A CB -0.489 18.515 19.000 0.006 0.000 1.134 6 A HN 1.959 nan 8.150 nan 0.000 0.542 7 A N 3.029 125.756 122.820 -0.155 0.000 2.671 7 A HA 0.387 4.707 4.320 0.000 0.000 0.306 7 A C 0.305 177.660 177.584 -0.381 0.000 1.473 7 A CA -0.436 51.358 52.037 -0.405 0.000 1.155 7 A CB -0.164 18.319 19.000 -0.862 0.000 1.123 7 A HN 0.689 nan 8.150 nan 0.000 0.545 8 D N 1.232 121.495 120.400 -0.229 0.000 2.363 8 D HA -0.085 4.555 4.640 0.000 0.000 0.226 8 D C 0.858 177.037 176.300 -0.201 0.000 1.020 8 D CA 0.750 54.662 54.000 -0.147 0.000 0.892 8 D CB 0.251 40.990 40.800 -0.102 0.000 0.900 8 D HN 0.664 nan 8.370 nan 0.000 0.531 9 D N -0.686 119.529 120.400 -0.307 0.000 2.347 9 D HA -0.095 4.545 4.640 0.000 0.000 0.215 9 D C 1.351 177.510 176.300 -0.235 0.000 0.976 9 D CA 0.302 54.142 54.000 -0.266 0.000 0.884 9 D CB -0.010 40.629 40.800 -0.269 0.000 0.915 9 D HN 0.006 nan 8.370 nan 0.000 0.526 10 F N 0.791 120.583 119.950 -0.263 0.000 2.325 10 F HA 0.123 4.650 4.527 0.000 0.000 0.299 10 F C 2.313 177.544 175.800 -0.947 0.000 1.090 10 F CA 0.588 58.266 58.000 -0.537 0.000 1.392 10 F CB -0.479 38.292 39.000 -0.381 0.000 1.053 10 F HN 0.012 nan 8.300 nan 0.000 0.521 11 K N 0.741 120.970 120.400 -0.286 0.000 2.243 11 K HA -0.088 4.232 4.320 0.000 0.000 0.201 11 K C 1.528 178.015 176.600 -0.189 0.000 1.051 11 K CA 1.013 57.157 56.287 -0.238 0.000 0.970 11 K CB 0.030 32.364 32.500 -0.277 0.000 0.755 11 K HN 0.241 nan 8.250 nan 0.000 0.465 12 E N -0.062 120.023 120.200 -0.191 0.000 2.216 12 E HA -0.064 4.286 4.350 0.000 0.000 0.192 12 E C 1.688 178.202 176.600 -0.144 0.000 0.988 12 E CA 0.695 57.010 56.400 -0.142 0.000 0.834 12 E CB 0.143 29.761 29.700 -0.136 0.000 0.772 12 E HN 0.361 nan 8.360 nan 0.000 0.479 13 A N 0.407 123.113 122.820 -0.190 0.000 2.067 13 A HA 0.005 4.325 4.320 0.000 0.000 0.217 13 A C 1.689 179.279 177.584 0.009 0.000 1.156 13 A CA 0.387 52.322 52.037 -0.170 0.000 0.683 13 A CB -0.517 18.437 19.000 -0.076 0.000 0.808 13 A HN 0.193 nan 8.150 nan 0.000 0.455 14 F N -0.285 119.698 119.950 0.056 0.000 2.325 14 F HA 0.007 4.534 4.527 0.000 0.000 0.299 14 F C 1.723 177.560 175.800 0.061 0.000 1.090 14 F CA 0.265 58.326 58.000 0.101 0.000 1.392 14 F CB -0.051 38.977 39.000 0.046 0.000 1.053 14 F HN 0.120 nan 8.300 nan 0.000 0.521 15 L N -0.191 121.118 121.223 0.143 0.000 2.492 15 L HA -0.071 4.269 4.340 0.000 0.000 0.223 15 L C 1.715 178.574 176.870 -0.018 0.000 1.132 15 L CA 0.467 55.338 54.840 0.051 0.000 0.850 15 L CB -0.241 41.814 42.059 -0.006 0.000 0.966 15 L HN 0.249 nan 8.230 nan 0.000 0.454 16 L N -2.039 119.110 121.223 -0.124 0.000 2.529 16 L HA 0.054 4.394 4.340 0.000 0.000 0.223 16 L C 1.608 178.300 176.870 -0.296 0.000 1.113 16 L CA 0.549 55.222 54.840 -0.278 0.000 0.861 16 L CB 0.001 41.762 42.059 -0.496 0.000 1.012 16 L HN 0.174 nan 8.230 nan 0.000 0.461 17 F N -1.181 118.833 119.950 0.106 0.000 2.720 17 F HA 0.110 4.637 4.527 0.000 0.000 0.301 17 F C 0.821 176.685 175.800 0.106 0.000 1.103 17 F CA -0.575 57.495 58.000 0.116 0.000 1.291 17 F CB 0.504 39.605 39.000 0.168 0.000 1.086 17 F HN -0.071 nan 8.300 nan 0.000 0.592 18 D N 0.990 121.538 120.400 0.246 0.000 2.365 18 D HA 0.126 4.766 4.640 0.000 0.000 0.237 18 D C 1.020 177.384 176.300 0.108 0.000 1.190 18 D CA -0.039 54.061 54.000 0.166 0.000 0.867 18 D CB 0.725 41.612 40.800 0.145 0.000 1.050 18 D HN 0.139 nan 8.370 nan 0.000 0.491 19 R N 1.544 122.103 120.500 0.099 0.000 2.276 19 R HA -0.014 4.326 4.340 0.000 0.000 0.203 19 R C 1.627 177.957 176.300 0.050 0.000 1.017 19 R CA 1.204 57.346 56.100 0.070 0.000 1.010 19 R CB 0.033 30.375 30.300 0.069 0.000 0.900 19 R HN 0.488 nan 8.270 nan 0.000 0.469 20 T N -3.901 110.683 114.554 0.051 0.000 3.022 20 T HA 0.174 4.524 4.350 0.000 0.000 0.250 20 T C 1.502 176.222 174.700 0.034 0.000 1.060 20 T CA 0.480 62.602 62.100 0.038 0.000 1.013 20 T CB 0.730 69.621 68.868 0.038 0.000 0.982 20 T HN 0.303 nan 8.240 nan 0.000 0.508 21 G N 2.868 111.692 108.800 0.039 0.000 2.168 21 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 21 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 21 G C 0.535 175.453 174.900 0.031 0.000 0.977 21 G CA 0.633 45.752 45.100 0.031 0.000 0.659 21 G HN 0.762 nan 8.290 nan 0.000 0.533 22 D N -0.470 119.952 120.400 0.037 0.000 2.340 22 D HA 0.414 5.054 4.640 0.000 0.000 0.220 22 D C 1.497 177.823 176.300 0.043 0.000 1.039 22 D CA 0.822 54.843 54.000 0.035 0.000 0.866 22 D CB -0.508 40.312 40.800 0.033 0.000 0.913 22 D HN 1.707 nan 8.370 nan 0.000 0.523 23 A N -0.436 122.417 122.820 0.055 0.000 2.996 23 A HA -0.209 4.111 4.320 0.000 0.000 0.257 23 A C -0.053 177.585 177.584 0.090 0.000 1.394 23 A CA 0.754 52.833 52.037 0.070 0.000 0.820 23 A CB -2.467 16.561 19.000 0.047 0.000 1.054 23 A HN 0.395 nan 8.150 nan 0.000 0.619 24 K N -0.692 119.758 120.400 0.083 0.000 2.371 24 K HA 0.821 5.141 4.320 0.000 0.000 0.251 24 K C -0.665 175.989 176.600 0.089 0.000 0.934 24 K CA -0.624 55.711 56.287 0.080 0.000 0.798 24 K CB 2.281 34.814 32.500 0.055 0.000 1.204 24 K HN 0.353 nan 8.250 nan 0.000 0.427 25 I N 2.221 122.847 120.570 0.093 0.000 2.447 25 I HA 0.126 4.296 4.170 0.000 0.000 0.287 25 I C 0.542 176.673 176.117 0.024 0.000 1.023 25 I CA -0.783 60.584 61.300 0.111 0.000 1.083 25 I CB 2.125 40.267 38.000 0.237 0.000 1.245 25 I HN 0.736 nan 8.210 nan 0.000 0.434 26 T N 2.385 116.946 114.554 0.011 0.000 2.855 26 T HA 0.150 4.500 4.350 0.000 0.000 0.314 26 T C 1.263 175.904 174.700 -0.099 0.000 1.077 26 T CA 0.039 62.118 62.100 -0.036 0.000 1.095 26 T CB 1.393 70.251 68.868 -0.017 0.000 0.987 26 T HN 0.696 nan 8.240 nan 0.000 0.546 27 A N 1.637 124.385 122.820 -0.119 0.000 2.067 27 A HA 0.020 4.340 4.320 0.000 0.000 0.219 27 A C 2.551 180.046 177.584 -0.148 0.000 1.158 27 A CA 1.439 53.373 52.037 -0.171 0.000 0.661 27 A CB -1.158 17.761 19.000 -0.135 0.000 0.801 27 A HN 1.175 nan 8.150 nan 0.000 0.452 28 S N -0.879 114.763 115.700 -0.096 0.000 2.522 28 S HA -0.085 4.385 4.470 0.000 0.000 0.227 28 S C 1.553 176.108 174.600 -0.075 0.000 0.986 28 S CA 0.906 59.061 58.200 -0.075 0.000 0.929 28 S CB -0.230 62.942 63.200 -0.046 0.000 0.769 28 S HN 0.706 nan 8.310 nan 0.000 0.529 29 Q N 0.381 120.134 119.800 -0.079 0.000 2.408 29 Q HA 0.234 4.574 4.340 0.000 0.000 0.205 29 Q C 1.752 177.703 176.000 -0.082 0.000 0.919 29 Q CA 0.315 56.081 55.803 -0.062 0.000 0.932 29 Q CB 0.027 28.763 28.738 -0.002 0.000 1.058 29 Q HN 0.453 nan 8.270 nan 0.000 0.517 30 V N 0.535 120.337 119.914 -0.187 0.000 2.626 30 V HA -0.158 3.962 4.120 0.000 0.000 0.252 30 V C 2.141 178.160 176.094 -0.126 0.000 1.067 30 V CA 1.979 64.084 62.300 -0.325 0.000 1.081 30 V CB -0.872 30.537 31.823 -0.690 0.000 0.686 30 V HN 0.492 nan 8.190 nan 0.000 0.468 31 G N -0.030 108.702 108.800 -0.113 0.000 2.421 31 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 31 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 31 G C 1.217 176.089 174.900 -0.047 0.000 1.171 31 G CA 0.989 46.048 45.100 -0.069 0.000 0.775 31 G HN 0.516 nan 8.290 nan 0.000 0.543 32 D N 0.356 120.714 120.400 -0.072 0.000 2.277 32 D HA 0.018 4.658 4.640 0.000 0.000 0.208 32 D C 2.412 178.619 176.300 -0.154 0.000 0.962 32 D CA 0.315 54.256 54.000 -0.098 0.000 0.865 32 D CB 0.129 40.858 40.800 -0.119 0.000 0.939 32 D HN 0.389 nan 8.370 nan 0.000 0.510 33 I N 0.803 121.291 120.570 -0.136 0.000 2.876 33 I HA -0.043 4.127 4.170 0.000 0.000 0.264 33 I C 2.320 178.479 176.117 0.071 0.000 1.204 33 I CA 0.180 61.388 61.300 -0.153 0.000 1.485 33 I CB 0.028 38.038 38.000 0.016 0.000 1.103 33 I HN -0.122 nan 8.210 nan 0.000 0.446 34 A N 1.147 124.040 122.820 0.122 0.000 1.968 34 A HA -0.101 4.219 4.320 0.000 0.000 0.217 34 A C 2.363 179.960 177.584 0.021 0.000 1.169 34 A CA 1.009 53.101 52.037 0.091 0.000 0.638 34 A CB -0.341 18.710 19.000 0.084 0.000 0.812 34 A HN 0.285 nan 8.150 nan 0.000 0.446 35 R N -0.505 119.998 120.500 0.006 0.000 2.115 35 R HA 0.025 4.365 4.340 0.000 0.000 0.226 35 R C 2.160 178.471 176.300 0.018 0.000 1.100 35 R CA 1.029 57.130 56.100 0.002 0.000 0.980 35 R CB -0.305 29.988 30.300 -0.013 0.000 0.875 35 R HN 0.464 nan 8.270 nan 0.000 0.445 36 A N 0.568 123.400 122.820 0.020 0.000 2.206 36 A HA 0.046 4.366 4.320 0.000 0.000 0.211 36 A C 1.728 179.386 177.584 0.123 0.000 1.158 36 A CA 0.614 52.705 52.037 0.091 0.000 0.761 36 A CB -0.061 19.023 19.000 0.139 0.000 0.801 36 A HN 0.165 nan 8.150 nan 0.000 0.473 37 L N -1.488 119.774 121.223 0.065 0.000 2.607 37 L HA 0.283 4.623 4.340 0.000 0.000 0.228 37 L C 1.279 178.181 176.870 0.053 0.000 1.123 37 L CA 0.574 55.440 54.840 0.043 0.000 0.890 37 L CB 0.206 42.150 42.059 -0.190 0.000 1.103 37 L HN 0.508 nan 8.230 nan 0.000 0.468 38 G N 0.100 108.926 108.800 0.044 0.000 2.226 38 G HA2 -0.147 3.813 3.960 0.000 0.000 0.176 38 G HA3 -0.147 3.813 3.960 0.000 0.000 0.176 38 G C -0.295 174.622 174.900 0.028 0.000 1.042 38 G CA -0.597 44.533 45.100 0.050 0.000 0.732 38 G HN 0.180 nan 8.290 nan 0.000 0.494 39 Q N -0.023 119.785 119.800 0.013 0.000 2.305 39 Q HA 0.393 4.733 4.340 0.000 0.000 0.271 39 Q C -0.758 175.248 176.000 0.011 0.000 1.046 39 Q CA -0.713 55.096 55.803 0.010 0.000 0.798 39 Q CB 1.566 30.300 28.738 -0.006 0.000 1.286 39 Q HN 0.272 nan 8.270 nan 0.000 0.435 40 N N 2.888 121.599 118.700 0.018 0.000 3.112 40 N HA 0.280 5.020 4.740 0.000 0.000 0.270 40 N C -2.470 173.047 175.510 0.012 0.000 1.385 40 N CA -1.096 51.961 53.050 0.011 0.000 0.986 40 N CB 0.838 39.334 38.487 0.014 0.000 1.261 40 N HN 0.221 nan 8.380 nan 0.000 0.495 41 P HA 0.134 nan 4.420 nan 0.000 0.280 41 P C 0.408 177.704 177.300 -0.006 0.000 1.244 41 P CA -0.229 62.871 63.100 0.001 0.000 0.784 41 P CB 0.585 32.281 31.700 -0.006 0.000 0.913 42 T N -0.564 113.988 114.554 -0.003 0.000 2.856 42 T HA 0.067 4.417 4.350 0.000 0.000 0.306 42 T C 1.100 175.790 174.700 -0.017 0.000 1.062 42 T CA -0.145 61.949 62.100 -0.009 0.000 1.083 42 T CB -0.060 68.806 68.868 -0.003 0.000 0.984 42 T HN 0.290 nan 8.240 nan 0.000 0.542 43 N N 0.887 119.575 118.700 -0.020 0.000 2.309 43 N HA 0.027 4.767 4.740 0.000 0.000 0.182 43 N C 2.104 177.598 175.510 -0.026 0.000 1.018 43 N CA 0.801 53.836 53.050 -0.026 0.000 0.876 43 N CB -0.220 38.252 38.487 -0.025 0.000 0.972 43 N HN 0.790 nan 8.380 nan 0.000 0.434 44 A N 0.838 123.646 122.820 -0.020 0.000 2.014 44 A HA -0.130 4.190 4.320 0.000 0.000 0.218 44 A C 2.035 179.606 177.584 -0.022 0.000 1.163 44 A CA 0.971 52.996 52.037 -0.020 0.000 0.652 44 A CB -0.257 18.734 19.000 -0.015 0.000 0.808 44 A HN 0.342 nan 8.150 nan 0.000 0.449 45 E N -0.011 120.177 120.200 -0.020 0.000 2.112 45 E HA -0.090 4.260 4.350 0.000 0.000 0.190 45 E C 1.736 178.319 176.600 -0.030 0.000 0.979 45 E CA 0.881 57.269 56.400 -0.020 0.000 0.814 45 E CB -0.152 29.540 29.700 -0.013 0.000 0.762 45 E HN 0.664 nan 8.360 nan 0.000 0.460 46 I N 1.210 121.759 120.570 -0.036 0.000 2.439 46 I HA -0.185 3.985 4.170 0.000 0.000 0.251 46 I C 2.304 178.387 176.117 -0.057 0.000 1.139 46 I CA 0.709 61.979 61.300 -0.051 0.000 1.438 46 I CB -0.278 37.689 38.000 -0.055 0.000 1.085 46 I HN 0.144 nan 8.210 nan 0.000 0.427 47 N N 0.999 119.672 118.700 -0.045 0.000 2.135 47 N HA -0.152 4.588 4.740 0.000 0.000 0.186 47 N C 1.835 177.321 175.510 -0.040 0.000 1.027 47 N CA 1.287 54.311 53.050 -0.043 0.000 0.849 47 N CB 0.119 38.585 38.487 -0.035 0.000 1.002 47 N HN -0.074 nan 8.380 nan 0.000 0.425 48 K N 0.934 121.314 120.400 -0.034 0.000 2.002 48 K HA 0.024 4.344 4.320 0.000 0.000 0.209 48 K C 2.037 178.617 176.600 -0.034 0.000 1.048 48 K CA 0.897 57.166 56.287 -0.030 0.000 0.930 48 K CB -0.857 31.629 32.500 -0.024 0.000 0.714 48 K HN 0.297 nan 8.250 nan 0.000 0.438 49 I N 1.115 121.663 120.570 -0.037 0.000 2.145 49 I HA -0.356 3.814 4.170 0.000 0.000 0.244 49 I C 2.227 178.314 176.117 -0.050 0.000 1.075 49 I CA 1.271 62.547 61.300 -0.041 0.000 1.332 49 I CB -0.435 37.538 38.000 -0.046 0.000 1.033 49 I HN 0.074 nan 8.210 nan 0.000 0.410 50 L N 0.418 121.605 121.223 -0.059 0.000 1.971 50 L HA -0.190 4.150 4.340 0.000 0.000 0.215 50 L C 2.752 179.591 176.870 -0.052 0.000 1.072 50 L CA 1.956 56.755 54.840 -0.067 0.000 0.758 50 L CB -1.434 40.580 42.059 -0.074 0.000 0.889 50 L HN 0.344 nan 8.230 nan 0.000 0.433 51 G N -0.374 108.399 108.800 -0.044 0.000 2.422 51 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 51 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 51 G C 1.372 176.254 174.900 -0.031 0.000 1.146 51 G CA 0.605 45.684 45.100 -0.035 0.000 0.769 51 G HN 0.337 nan 8.290 nan 0.000 0.547 52 N N 1.341 120.022 118.700 -0.031 0.000 2.037 52 N HA -0.100 4.640 4.740 0.000 0.000 0.196 52 N C -0.942 174.552 175.510 -0.027 0.000 1.034 52 N CA 1.371 54.405 53.050 -0.027 0.000 0.861 52 N CB -1.242 37.229 38.487 -0.027 0.000 1.039 52 N HN 0.276 nan 8.380 nan 0.000 0.427 53 P HA 0.101 nan 4.420 nan 0.000 0.259 53 P C -0.266 177.014 177.300 -0.033 0.000 1.480 53 P CA 0.289 63.369 63.100 -0.034 0.000 0.842 53 P CB -0.460 31.215 31.700 -0.042 0.000 1.513 54 S N -1.556 114.126 115.700 -0.029 0.000 3.486 54 S HA -0.257 4.213 4.470 0.000 0.000 0.371 54 S C -0.009 174.572 174.600 -0.032 0.000 1.001 54 S CA 0.801 58.985 58.200 -0.027 0.000 1.164 54 S CB -2.661 60.525 63.200 -0.023 0.000 0.911 54 S HN 0.424 nan 8.310 nan 0.000 0.472 55 K N 0.971 121.347 120.400 -0.039 0.000 2.265 55 K HA 0.391 4.711 4.320 0.000 0.000 0.267 55 K C -0.214 176.359 176.600 -0.045 0.000 0.994 55 K CA -0.421 55.838 56.287 -0.046 0.000 0.860 55 K CB 1.124 33.588 32.500 -0.060 0.000 1.099 55 K HN 0.498 nan 8.250 nan 0.000 0.448 56 E N 2.476 122.652 120.200 -0.041 0.000 2.115 56 E HA 0.059 4.409 4.350 0.000 0.000 0.282 56 E C -0.220 176.355 176.600 -0.042 0.000 0.987 56 E CA -0.219 56.158 56.400 -0.037 0.000 0.797 56 E CB 1.247 30.930 29.700 -0.029 0.000 1.086 56 E HN 0.494 nan 8.360 nan 0.000 0.397 57 E N 2.468 122.642 120.200 -0.044 0.000 2.476 57 E HA -0.001 4.349 4.350 0.000 0.000 0.191 57 E C 0.907 177.485 176.600 -0.037 0.000 1.064 57 E CA 0.185 56.556 56.400 -0.048 0.000 0.866 57 E CB 0.273 29.941 29.700 -0.054 0.000 0.952 57 E HN 0.484 nan 8.360 nan 0.000 0.492 58 M N 0.160 119.742 119.600 -0.030 0.000 2.486 58 M HA 0.099 4.580 4.480 0.000 0.000 0.264 58 M C 0.557 176.845 176.300 -0.021 0.000 1.125 58 M CA 0.658 55.943 55.300 -0.024 0.000 1.144 58 M CB -0.260 32.328 32.600 -0.021 0.000 1.353 58 M HN -0.041 nan 8.290 nan 0.000 0.466 59 N N 0.487 119.174 118.700 -0.022 0.000 2.459 59 N HA 0.466 5.206 4.740 0.000 0.000 0.288 59 N C -0.472 175.026 175.510 -0.021 0.000 1.186 59 N CA -0.249 52.790 53.050 -0.019 0.000 0.917 59 N CB 1.216 39.693 38.487 -0.018 0.000 1.219 59 N HN 0.035 nan 8.380 nan 0.000 0.525 60 A N 0.275 123.085 122.820 -0.016 0.000 2.587 60 A HA 0.405 4.725 4.320 0.000 0.000 0.233 60 A C 0.037 177.609 177.584 -0.021 0.000 1.049 60 A CA 0.368 52.396 52.037 -0.016 0.000 0.754 60 A CB -0.295 18.699 19.000 -0.010 0.000 0.977 60 A HN 0.733 nan 8.150 nan 0.000 0.509 61 A N 0.845 123.650 122.820 -0.024 0.000 2.539 61 A HA 0.881 5.201 4.320 0.000 0.000 0.296 61 A C -0.154 177.415 177.584 -0.025 0.000 1.073 61 A CA 0.051 52.069 52.037 -0.032 0.000 0.700 61 A CB 1.336 20.306 19.000 -0.051 0.000 1.296 61 A HN 2.498 nan 8.150 nan 0.000 0.405 62 A N 0.645 123.450 122.820 -0.026 0.000 2.486 62 A HA 0.968 5.288 4.320 0.000 0.000 0.289 62 A C -0.837 176.734 177.584 -0.021 0.000 1.176 62 A CA -0.586 51.444 52.037 -0.012 0.000 0.757 62 A CB 1.041 20.041 19.000 -0.001 0.000 1.337 62 A HN 0.971 nan 8.150 nan 0.000 0.423 63 I N -0.572 119.998 120.570 0.001 0.000 3.093 63 I HA 0.468 4.638 4.170 0.000 0.000 0.308 63 I C -0.513 175.631 176.117 0.044 0.000 1.303 63 I CA -0.539 60.761 61.300 -0.002 0.000 0.975 63 I CB 2.745 40.707 38.000 -0.063 0.000 1.286 63 I HN 0.859 nan 8.210 nan 0.000 0.459 64 T N -1.079 113.505 114.554 0.050 0.000 2.893 64 T HA 0.376 4.726 4.350 0.000 0.000 0.291 64 T C 0.425 175.202 174.700 0.128 0.000 1.028 64 T CA -0.576 61.584 62.100 0.100 0.000 0.995 64 T CB 1.596 70.512 68.868 0.080 0.000 1.051 64 T HN 0.564 nan 8.240 nan 0.000 0.470 65 F N 1.889 121.852 119.950 0.022 0.000 2.250 65 F HA -0.005 4.522 4.527 0.000 0.000 0.301 65 F C 1.825 177.676 175.800 0.085 0.000 1.077 65 F CA 1.360 59.380 58.000 0.033 0.000 1.348 65 F CB 0.010 39.071 39.000 0.102 0.000 1.040 65 F HN 0.678 nan 8.300 nan 0.000 0.509 66 E N 0.271 120.449 120.200 -0.036 0.000 2.482 66 E HA -0.100 4.250 4.350 0.000 0.000 0.196 66 E C 1.549 178.086 176.600 -0.105 0.000 1.047 66 E CA 0.970 57.296 56.400 -0.123 0.000 0.869 66 E CB -0.070 29.634 29.700 0.007 0.000 0.836 66 E HN 0.621 nan 8.360 nan 0.000 0.520 67 E N -1.212 118.948 120.200 -0.068 0.000 2.372 67 E HA 0.053 4.403 4.350 0.000 0.000 0.201 67 E C 1.006 177.583 176.600 -0.039 0.000 0.938 67 E CA -0.121 56.243 56.400 -0.060 0.000 0.944 67 E CB 0.063 29.726 29.700 -0.061 0.000 0.937 67 E HN 0.124 nan 8.360 nan 0.000 0.495 68 F N 1.523 121.339 119.950 -0.222 0.000 2.234 68 F HA 0.009 4.536 4.527 0.000 0.000 0.296 68 F C 1.894 177.591 175.800 -0.172 0.000 1.089 68 F CA 0.385 58.239 58.000 -0.244 0.000 1.343 68 F CB -0.146 38.579 39.000 -0.458 0.000 1.040 68 F HN -0.004 nan 8.300 nan 0.000 0.498 69 L N 1.813 123.020 121.223 -0.026 0.000 1.976 69 L HA -0.076 4.264 4.340 0.000 0.000 0.209 69 L C -0.774 176.087 176.870 -0.015 0.000 1.071 69 L CA 2.248 57.041 54.840 -0.078 0.000 0.746 69 L CB -1.998 39.812 42.059 -0.414 0.000 0.890 69 L HN -0.067 nan 8.230 nan 0.000 0.432 70 P HA -0.128 nan 4.420 nan 0.000 0.223 70 P C 1.843 179.142 177.300 -0.002 0.000 1.151 70 P CA 1.562 64.650 63.100 -0.020 0.000 0.787 70 P CB -0.171 31.509 31.700 -0.033 0.000 0.788 71 M N -1.642 117.965 119.600 0.013 0.000 2.349 71 M HA -0.033 4.447 4.480 0.000 0.000 0.266 71 M C 1.884 178.207 176.300 0.039 0.000 1.076 71 M CA 1.069 56.370 55.300 0.001 0.000 1.126 71 M CB -0.573 31.992 32.600 -0.059 0.000 1.392 71 M HN -0.062 nan 8.290 nan 0.000 0.440 72 L N 0.467 121.749 121.223 0.099 0.000 2.240 72 L HA -0.108 4.232 4.340 0.000 0.000 0.211 72 L C 2.067 178.935 176.870 -0.003 0.000 1.106 72 L CA 1.777 56.651 54.840 0.056 0.000 0.793 72 L CB -0.297 41.783 42.059 0.035 0.000 0.927 72 L HN 0.262 nan 8.230 nan 0.000 0.446 73 Q N -1.018 118.787 119.800 0.008 0.000 2.389 73 Q HA 0.086 4.426 4.340 0.000 0.000 0.204 73 Q C 2.043 178.048 176.000 0.009 0.000 0.944 73 Q CA 0.858 56.668 55.803 0.010 0.000 0.908 73 Q CB -0.058 28.692 28.738 0.019 0.000 1.002 73 Q HN 0.625 nan 8.270 nan 0.000 0.493 74 A N 0.552 123.374 122.820 0.004 0.000 2.081 74 A HA 0.203 4.523 4.320 0.000 0.000 0.214 74 A C 2.062 179.646 177.584 -0.000 0.000 1.158 74 A CA 0.946 52.983 52.037 -0.001 0.000 0.724 74 A CB -0.105 18.890 19.000 -0.008 0.000 0.826 74 A HN 0.310 nan 8.150 nan 0.000 0.463 75 A N -0.497 122.323 122.820 0.000 0.000 2.132 75 A HA 0.465 4.785 4.320 0.000 0.000 0.213 75 A C 2.141 179.728 177.584 0.005 0.000 1.154 75 A CA 1.102 53.139 52.037 0.001 0.000 0.753 75 A CB -0.482 18.518 19.000 0.001 0.000 0.826 75 A HN 0.840 nan 8.150 nan 0.000 0.469 76 A N 0.422 123.245 122.820 0.005 0.000 2.168 76 A HA -0.060 4.260 4.320 0.000 0.000 0.215 76 A C 1.555 179.151 177.584 0.020 0.000 1.152 76 A CA 1.082 53.127 52.037 0.012 0.000 0.716 76 A CB -0.405 18.603 19.000 0.014 0.000 0.794 76 A HN 0.541 nan 8.150 nan 0.000 0.465 77 N N 0.699 119.409 118.700 0.017 0.000 2.446 77 N HA -0.058 4.682 4.740 0.000 0.000 0.179 77 N C 0.300 175.820 175.510 0.017 0.000 1.054 77 N CA 0.515 53.576 53.050 0.017 0.000 0.905 77 N CB -0.184 38.310 38.487 0.012 0.000 0.973 77 N HN 0.426 nan 8.380 nan 0.000 0.448 78 N N 1.359 120.070 118.700 0.017 0.000 2.322 78 N HA -0.029 4.711 4.740 0.000 0.000 0.194 78 N C 1.303 176.831 175.510 0.030 0.000 1.126 78 N CA 0.201 53.263 53.050 0.020 0.000 0.845 78 N CB 0.197 38.694 38.487 0.015 0.000 0.976 78 N HN 0.553 nan 8.380 nan 0.000 0.475 79 K N 0.000 120.420 120.400 0.033 0.000 2.486 79 K HA 0.037 4.357 4.320 0.000 0.000 0.194 79 K C 0.033 176.663 176.600 0.049 0.000 1.033 79 K CA 0.715 57.030 56.287 0.046 0.000 1.004 79 K CB 0.220 32.747 32.500 0.045 0.000 0.798 79 K HN -0.167 nan 8.250 nan 0.000 0.495 80 D N 1.650 122.071 120.400 0.035 0.000 2.363 80 D HA -0.109 4.531 4.640 0.000 0.000 0.226 80 D C 1.456 177.766 176.300 0.017 0.000 1.020 80 D CA 0.661 54.676 54.000 0.026 0.000 0.892 80 D CB 0.277 41.087 40.800 0.015 0.000 0.900 80 D HN 0.461 nan 8.370 nan 0.000 0.531 81 Q N 0.415 120.233 119.800 0.029 0.000 2.425 81 Q HA 0.056 4.396 4.340 0.000 0.000 0.204 81 Q C 0.812 176.841 176.000 0.049 0.000 0.933 81 Q CA 0.085 55.903 55.803 0.026 0.000 0.939 81 Q CB 0.254 29.018 28.738 0.043 0.000 1.044 81 Q HN 0.065 nan 8.270 nan 0.000 0.513 82 G N 1.179 110.034 108.800 0.091 0.000 3.343 82 G HA2 0.073 4.033 3.960 0.000 0.000 0.264 82 G HA3 0.073 4.033 3.960 0.000 0.000 0.264 82 G C -0.517 174.421 174.900 0.063 0.000 0.884 82 G CA -0.181 45.038 45.100 0.199 0.000 1.916 82 G HN 0.111 nan 8.290 nan 0.000 0.618 83 T N 0.705 115.103 114.554 -0.260 0.000 2.744 83 T HA 0.330 4.680 4.350 0.000 0.000 0.291 83 T C 1.205 175.492 174.700 -0.689 0.000 0.957 83 T CA -0.845 61.055 62.100 -0.333 0.000 1.002 83 T CB 0.250 68.924 68.868 -0.324 0.000 0.919 83 T HN 0.429 nan 8.240 nan 0.000 0.468 84 F N 3.228 122.990 119.950 -0.313 0.000 2.748 84 F HA 0.349 4.876 4.527 0.000 0.000 0.299 84 F C 1.608 177.334 175.800 -0.123 0.000 1.154 84 F CA 0.025 57.957 58.000 -0.114 0.000 1.446 84 F CB -0.473 38.580 39.000 0.087 0.000 1.112 84 F HN 0.506 nan 8.300 nan 0.000 0.584 85 E N 1.281 121.063 120.200 -0.696 0.000 2.107 85 E HA -0.121 4.229 4.350 0.000 0.000 0.191 85 E C 1.293 177.724 176.600 -0.281 0.000 0.982 85 E CA 1.667 57.760 56.400 -0.512 0.000 0.809 85 E CB -0.335 29.075 29.700 -0.484 0.000 0.756 85 E HN 0.527 nan 8.360 nan 0.000 0.459 86 D N -1.112 119.069 120.400 -0.364 0.000 2.317 86 D HA -0.025 4.615 4.640 0.000 0.000 0.211 86 D C 1.096 177.333 176.300 -0.106 0.000 0.966 86 D CA 0.486 54.333 54.000 -0.256 0.000 0.876 86 D CB 0.003 40.609 40.800 -0.323 0.000 0.927 86 D HN 0.206 nan 8.370 nan 0.000 0.519 87 F N -0.084 119.855 119.950 -0.019 0.000 2.234 87 F HA -0.062 4.465 4.527 0.000 0.000 0.296 87 F C 2.132 177.925 175.800 -0.011 0.000 1.089 87 F CA 0.161 58.158 58.000 -0.006 0.000 1.343 87 F CB 0.025 39.045 39.000 0.033 0.000 1.040 87 F HN -0.124 nan 8.300 nan 0.000 0.498 88 V N -0.132 119.902 119.914 0.199 0.000 2.719 88 V HA -0.162 3.958 4.120 0.000 0.000 0.252 88 V C 1.682 177.815 176.094 0.065 0.000 1.065 88 V CA 1.476 63.870 62.300 0.156 0.000 1.086 88 V CB -0.434 31.519 31.823 0.217 0.000 0.700 88 V HN 0.290 nan 8.190 nan 0.000 0.467 89 E N 0.576 120.793 120.200 0.027 0.000 2.285 89 E HA -0.021 4.329 4.350 0.000 0.000 0.194 89 E C 2.302 178.897 176.600 -0.009 0.000 0.997 89 E CA 0.838 57.243 56.400 0.008 0.000 0.845 89 E CB -0.284 29.402 29.700 -0.022 0.000 0.782 89 E HN 0.621 nan 8.360 nan 0.000 0.491 90 G N 1.332 110.123 108.800 -0.016 0.000 2.421 90 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 90 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 90 G C 1.509 176.359 174.900 -0.084 0.000 1.171 90 G CA 0.412 45.493 45.100 -0.033 0.000 0.775 90 G HN 0.106 nan 8.290 nan 0.000 0.543 91 L N -0.182 120.917 121.223 -0.208 0.000 2.395 91 L HA 0.149 4.489 4.340 0.000 0.000 0.218 91 L C 2.729 179.314 176.870 -0.474 0.000 1.130 91 L CA 0.359 54.929 54.840 -0.451 0.000 0.826 91 L CB -0.110 41.396 42.059 -0.922 0.000 0.941 91 L HN 0.113 nan 8.230 nan 0.000 0.451 92 R N 0.101 120.489 120.500 -0.187 0.000 2.193 92 R HA -0.031 4.309 4.340 0.000 0.000 0.213 92 R C 1.623 177.997 176.300 0.123 0.000 1.055 92 R CA 0.950 57.130 56.100 0.133 0.000 0.995 92 R CB -0.310 30.095 30.300 0.175 0.000 0.893 92 R HN 0.120 nan 8.270 nan 0.000 0.459 93 V N 0.477 120.442 119.914 0.083 0.000 3.541 93 V HA 0.043 4.163 4.120 0.000 0.000 0.267 93 V C 1.375 177.569 176.094 0.167 0.000 1.213 93 V CA 0.798 63.158 62.300 0.100 0.000 1.149 93 V CB -0.534 31.330 31.823 0.068 0.000 0.822 93 V HN 0.280 nan 8.190 nan 0.000 0.462 94 F N 1.769 121.706 119.950 -0.022 0.000 2.754 94 F HA 0.138 4.665 4.527 0.000 0.000 0.297 94 F C 0.547 176.365 175.800 0.031 0.000 1.122 94 F CA -0.129 57.864 58.000 -0.012 0.000 1.400 94 F CB 0.574 39.539 39.000 -0.059 0.000 1.117 94 F HN 0.444 nan 8.300 nan 0.000 0.587 95 D N -0.227 120.194 120.400 0.035 0.000 2.934 95 D HA 0.285 4.925 4.640 0.000 0.000 0.230 95 D C -1.053 175.268 176.300 0.036 0.000 1.204 95 D CA -1.044 52.934 54.000 -0.036 0.000 0.873 95 D CB 1.139 41.943 40.800 0.006 0.000 1.645 95 D HN -0.124 nan 8.370 nan 0.000 0.502 96 K N 0.764 121.162 120.400 -0.004 0.000 2.188 96 K HA 0.392 4.712 4.320 0.000 0.000 0.246 96 K C -0.113 176.499 176.600 0.021 0.000 1.026 96 K CA -0.404 55.889 56.287 0.010 0.000 0.871 96 K CB 0.076 32.570 32.500 -0.009 0.000 1.042 96 K HN 0.628 nan 8.250 nan 0.000 0.509 97 E N -2.167 118.043 120.200 0.018 0.000 8.964 97 E HA -0.155 4.195 4.350 0.000 0.000 0.468 97 E C -0.223 176.392 176.600 0.025 0.000 1.286 97 E CA 0.791 57.199 56.400 0.014 0.000 2.235 97 E CB -0.666 29.035 29.700 0.002 0.000 1.018 97 E HN 0.900 nan 8.360 nan 0.000 0.273 98 G N 2.059 110.869 108.800 0.016 0.000 3.636 98 G HA2 0.263 4.223 3.960 0.000 0.000 0.260 98 G HA3 0.263 4.223 3.960 0.000 0.000 0.260 98 G C -0.281 174.621 174.900 0.002 0.000 1.014 98 G CA 0.186 45.297 45.100 0.019 0.000 1.797 98 G HN 0.348 nan 8.290 nan 0.000 0.637 99 N N 0.215 118.910 118.700 -0.008 0.000 2.516 99 N HA 0.166 4.906 4.740 0.000 0.000 0.268 99 N C -0.258 175.174 175.510 -0.131 0.000 1.096 99 N CA -0.528 52.487 53.050 -0.058 0.000 0.954 99 N CB 1.699 40.152 38.487 -0.056 0.000 1.676 99 N HN 0.112 nan 8.380 nan 0.000 0.490 100 G N 1.793 110.417 108.800 -0.294 0.000 2.985 100 G HA2 0.276 4.236 3.960 0.000 0.000 0.282 100 G HA3 0.276 4.236 3.960 0.000 0.000 0.282 100 G C -0.197 174.127 174.900 -0.960 0.000 0.791 100 G CA 0.168 44.735 45.100 -0.887 0.000 1.934 100 G HN 0.492 nan 8.290 nan 0.000 0.563 101 T N -1.319 112.986 114.554 -0.416 0.000 2.890 101 T HA 0.514 4.864 4.350 0.000 0.000 0.295 101 T C -0.425 174.321 174.700 0.077 0.000 0.993 101 T CA -0.719 61.288 62.100 -0.155 0.000 0.979 101 T CB 1.868 70.673 68.868 -0.106 0.000 0.967 101 T HN 0.060 nan 8.240 nan 0.000 0.441 102 V N 5.049 125.069 119.914 0.176 0.000 2.509 102 V HA 0.352 4.472 4.120 0.000 0.000 0.284 102 V C 0.802 176.898 176.094 0.004 0.000 1.047 102 V CA -0.863 61.514 62.300 0.129 0.000 0.952 102 V CB 1.061 33.025 31.823 0.234 0.000 0.988 102 V HN 0.929 nan 8.190 nan 0.000 0.469 103 M N 3.320 122.887 119.600 -0.054 0.000 2.239 103 M HA 0.172 4.652 4.480 0.000 0.000 0.348 103 M C 1.683 177.949 176.300 -0.058 0.000 1.239 103 M CA 0.623 55.887 55.300 -0.060 0.000 1.114 103 M CB 0.417 32.971 32.600 -0.076 0.000 1.641 103 M HN 0.889 nan 8.290 nan 0.000 0.453 104 G N 2.234 110.994 108.800 -0.067 0.000 2.681 104 G HA2 -0.333 3.627 3.960 0.000 0.000 0.220 104 G HA3 -0.333 3.627 3.960 0.000 0.000 0.220 104 G C 1.379 176.203 174.900 -0.128 0.000 1.210 104 G CA 1.351 46.397 45.100 -0.089 0.000 0.783 104 G HN 0.878 nan 8.290 nan 0.000 0.609 105 A N 0.122 122.846 122.820 -0.159 0.000 2.172 105 A HA 0.116 4.436 4.320 0.000 0.000 0.216 105 A C 2.146 179.547 177.584 -0.305 0.000 1.154 105 A CA 1.780 53.610 52.037 -0.346 0.000 0.701 105 A CB -0.260 18.588 19.000 -0.255 0.000 0.789 105 A HN 0.565 nan 8.150 nan 0.000 0.465 106 E N -0.620 119.537 120.200 -0.072 0.000 2.072 106 E HA -0.068 4.282 4.350 0.000 0.000 0.190 106 E C 1.871 178.612 176.600 0.235 0.000 0.982 106 E CA 0.911 57.374 56.400 0.106 0.000 0.803 106 E CB -0.144 29.563 29.700 0.012 0.000 0.755 106 E HN 0.630 nan 8.360 nan 0.000 0.453 107 L N 0.701 122.011 121.223 0.145 0.000 2.179 107 L HA -0.046 4.294 4.340 0.000 0.000 0.208 107 L C 2.293 179.162 176.870 -0.002 0.000 1.096 107 L CA 0.717 55.617 54.840 0.101 0.000 0.779 107 L CB 0.096 42.164 42.059 0.016 0.000 0.922 107 L HN -0.005 nan 8.230 nan 0.000 0.443 108 R N -1.324 119.125 120.500 -0.084 0.000 2.090 108 R HA -0.112 4.228 4.340 0.000 0.000 0.228 108 R C 1.950 178.250 176.300 0.000 0.000 1.110 108 R CA 1.528 57.573 56.100 -0.092 0.000 0.973 108 R CB -0.439 29.750 30.300 -0.186 0.000 0.869 108 R HN 0.559 nan 8.270 nan 0.000 0.440 109 H N -0.621 118.476 119.070 0.046 0.000 2.470 109 H HA 0.022 4.578 4.556 0.000 0.000 0.289 109 H C 2.008 177.357 175.328 0.034 0.000 1.033 109 H CA 0.503 56.575 56.048 0.040 0.000 1.331 109 H CB 0.414 30.205 29.762 0.048 0.000 1.414 109 H HN -0.069 nan 8.280 nan 0.000 0.545 110 V N 0.724 120.725 119.914 0.145 0.000 2.548 110 V HA -0.163 3.957 4.120 0.000 0.000 0.249 110 V C 2.049 178.146 176.094 0.005 0.000 1.055 110 V CA 1.024 63.353 62.300 0.049 0.000 1.065 110 V CB -0.146 31.652 31.823 -0.042 0.000 0.681 110 V HN 0.279 nan 8.190 nan 0.000 0.462 111 L N 0.269 121.500 121.223 0.014 0.000 2.313 111 L HA 0.185 4.525 4.340 0.000 0.000 0.214 111 L C 2.199 179.083 176.870 0.023 0.000 1.119 111 L CA 1.840 56.685 54.840 0.008 0.000 0.809 111 L CB -0.516 41.556 42.059 0.021 0.000 0.933 111 L HN 0.204 nan 8.230 nan 0.000 0.449 112 A N -1.758 121.090 122.820 0.047 0.000 1.997 112 A HA 0.001 4.321 4.320 0.000 0.000 0.212 112 A C 2.073 179.678 177.584 0.034 0.000 1.178 112 A CA 1.249 53.313 52.037 0.046 0.000 0.698 112 A CB -0.536 18.508 19.000 0.073 0.000 0.842 112 A HN 0.474 nan 8.150 nan 0.000 0.458 113 T N -3.359 111.218 114.554 0.038 0.000 3.010 113 T HA 0.465 4.815 4.350 0.000 0.000 0.257 113 T C 0.184 174.891 174.700 0.012 0.000 1.020 113 T CA -0.181 61.932 62.100 0.022 0.000 0.938 113 T CB -0.193 68.689 68.868 0.024 0.000 1.049 113 T HN 0.100 nan 8.240 nan 0.000 0.522 114 L N 2.311 123.537 121.223 0.006 0.000 2.283 114 L HA 0.627 4.967 4.340 0.000 0.000 0.281 114 L C 1.243 178.104 176.870 -0.015 0.000 1.033 114 L CA 0.023 54.858 54.840 -0.007 0.000 0.848 114 L CB 0.637 42.685 42.059 -0.019 0.000 1.226 114 L HN 0.578 nan 8.230 nan 0.000 0.429 115 G N 3.390 112.184 108.800 -0.011 0.000 2.742 115 G HA2 -0.213 3.747 3.960 0.000 0.000 0.255 115 G HA3 -0.213 3.747 3.960 0.000 0.000 0.255 115 G C -0.129 174.765 174.900 -0.010 0.000 1.322 115 G CA -0.506 44.587 45.100 -0.012 0.000 0.967 115 G HN 0.557 nan 8.290 nan 0.000 0.556 116 E N 2.375 122.567 120.200 -0.013 0.000 2.070 116 E HA 0.300 4.650 4.350 0.000 0.000 0.282 116 E C -0.120 176.475 176.600 -0.009 0.000 1.104 116 E CA -0.462 55.931 56.400 -0.012 0.000 0.876 116 E CB 0.656 30.347 29.700 -0.015 0.000 1.055 116 E HN 0.226 nan 8.360 nan 0.000 0.401 117 K N 3.775 124.172 120.400 -0.005 0.000 2.395 117 K HA 0.062 4.382 4.320 0.000 0.000 0.283 117 K C 0.062 176.664 176.600 0.003 0.000 1.068 117 K CA 0.341 56.628 56.287 0.001 0.000 1.039 117 K CB 0.173 32.674 32.500 0.001 0.000 0.924 117 K HN 0.371 nan 8.250 nan 0.000 0.468 118 M N 2.049 121.654 119.600 0.007 0.000 2.264 118 M HA 0.090 4.570 4.480 0.000 0.000 0.352 118 M C 0.873 177.184 176.300 0.019 0.000 1.173 118 M CA -0.664 54.642 55.300 0.011 0.000 1.075 118 M CB 0.890 33.497 32.600 0.013 0.000 1.621 118 M HN 0.588 nan 8.290 nan 0.000 0.457 119 T N -0.968 113.596 114.554 0.018 0.000 2.855 119 T HA 0.059 4.409 4.350 0.000 0.000 0.314 119 T C 0.957 175.675 174.700 0.029 0.000 1.077 119 T CA -0.158 61.955 62.100 0.022 0.000 1.095 119 T CB 0.972 69.851 68.868 0.018 0.000 0.987 119 T HN 0.698 nan 8.240 nan 0.000 0.546 120 E N 0.189 120.409 120.200 0.034 0.000 2.347 120 E HA -0.068 4.282 4.350 0.000 0.000 0.196 120 E C 1.938 178.558 176.600 0.033 0.000 1.008 120 E CA 1.122 57.546 56.400 0.040 0.000 0.852 120 E CB -0.194 29.535 29.700 0.049 0.000 0.783 120 E HN 0.885 nan 8.360 nan 0.000 0.505 121 E N 0.313 120.530 120.200 0.028 0.000 2.072 121 E HA -0.203 4.147 4.350 0.000 0.000 0.191 121 E C 1.525 178.142 176.600 0.028 0.000 0.985 121 E CA 1.182 57.598 56.400 0.026 0.000 0.801 121 E CB 0.019 29.733 29.700 0.023 0.000 0.750 121 E HN 0.364 nan 8.360 nan 0.000 0.452 122 E N -0.149 120.068 120.200 0.028 0.000 2.152 122 E HA -0.120 4.230 4.350 0.000 0.000 0.192 122 E C 2.104 178.729 176.600 0.042 0.000 0.983 122 E CA 0.917 57.336 56.400 0.032 0.000 0.818 122 E CB 0.261 29.976 29.700 0.026 0.000 0.758 122 E HN 0.143 nan 8.360 nan 0.000 0.467 123 V N 1.455 121.393 119.914 0.040 0.000 2.427 123 V HA -0.222 3.898 4.120 0.000 0.000 0.248 123 V C 1.853 177.971 176.094 0.041 0.000 1.051 123 V CA 1.751 64.078 62.300 0.045 0.000 1.048 123 V CB -0.371 31.473 31.823 0.035 0.000 0.666 123 V HN 0.221 nan 8.190 nan 0.000 0.456 124 E N -0.030 120.189 120.200 0.033 0.000 2.208 124 E HA -0.173 4.177 4.350 0.000 0.000 0.193 124 E C 2.077 178.700 176.600 0.038 0.000 0.988 124 E CA 0.957 57.374 56.400 0.027 0.000 0.828 124 E CB -0.054 29.659 29.700 0.022 0.000 0.763 124 E HN 0.683 nan 8.360 nan 0.000 0.478 125 E N 0.272 120.498 120.200 0.044 0.000 2.358 125 E HA -0.041 4.309 4.350 0.000 0.000 0.195 125 E C 1.562 178.205 176.600 0.071 0.000 1.010 125 E CA 0.393 56.822 56.400 0.048 0.000 0.856 125 E CB 0.220 29.944 29.700 0.040 0.000 0.795 125 E HN 0.235 nan 8.360 nan 0.000 0.504 126 L N -0.005 121.277 121.223 0.097 0.000 2.585 126 L HA 0.106 4.446 4.340 0.000 0.000 0.226 126 L C 1.587 178.610 176.870 0.255 0.000 1.113 126 L CA 0.025 54.967 54.840 0.170 0.000 0.876 126 L CB 0.212 42.385 42.059 0.190 0.000 1.072 126 L HN 0.190 nan 8.230 nan 0.000 0.468 127 M N -0.917 118.764 119.600 0.135 0.000 2.367 127 M HA 0.105 4.585 4.480 0.000 0.000 0.256 127 M C 0.818 177.157 176.300 0.066 0.000 1.091 127 M CA 0.282 55.626 55.300 0.073 0.000 1.049 127 M CB -0.406 32.178 32.600 -0.027 0.000 1.406 127 M HN -0.032 nan 8.290 nan 0.000 0.498 128 K N 1.725 122.164 120.400 0.066 0.000 2.315 128 K HA 0.264 4.584 4.320 0.000 0.000 0.281 128 K C 0.922 177.554 176.600 0.053 0.000 1.086 128 K CA 1.042 57.357 56.287 0.046 0.000 1.042 128 K CB -0.211 32.313 32.500 0.039 0.000 0.949 128 K HN 0.479 nan 8.250 nan 0.000 0.450 129 G N 3.526 112.354 108.800 0.047 0.000 2.391 129 G HA2 -0.248 3.712 3.960 0.000 0.000 0.204 129 G HA3 -0.248 3.712 3.960 0.000 0.000 0.204 129 G C 0.741 175.686 174.900 0.074 0.000 1.012 129 G CA 0.067 45.195 45.100 0.046 0.000 0.651 129 G HN 0.600 nan 8.290 nan 0.000 0.494 130 Q N 0.466 120.336 119.800 0.116 0.000 2.376 130 Q HA 0.335 4.675 4.340 0.000 0.000 0.206 130 Q C 0.959 177.004 176.000 0.075 0.000 0.921 130 Q CA 0.925 56.825 55.803 0.162 0.000 0.911 130 Q CB 0.544 29.468 28.738 0.309 0.000 1.032 130 Q HN 0.618 nan 8.270 nan 0.000 0.510 131 E N 2.307 122.524 120.200 0.028 0.000 2.109 131 E HA 0.046 4.396 4.350 0.000 0.000 0.278 131 E C -0.828 175.771 176.600 -0.001 0.000 0.954 131 E CA -0.523 55.871 56.400 -0.011 0.000 0.779 131 E CB 0.696 30.367 29.700 -0.048 0.000 1.093 131 E HN 0.186 nan 8.360 nan 0.000 0.401 132 D N 2.327 122.726 120.400 -0.001 0.000 2.511 132 D HA -0.022 4.618 4.640 0.000 0.000 0.276 132 D C 0.757 177.052 176.300 -0.008 0.000 1.220 132 D CA -0.262 53.738 54.000 -0.000 0.000 1.077 132 D CB 0.808 41.610 40.800 0.003 0.000 1.126 132 D HN 0.420 nan 8.370 nan 0.000 0.583 133 S N -0.806 114.890 115.700 -0.006 0.000 2.603 133 S HA -0.150 4.320 4.470 0.000 0.000 0.229 133 S C 1.133 175.727 174.600 -0.011 0.000 0.972 133 S CA 0.320 58.515 58.200 -0.008 0.000 0.935 133 S CB -0.800 62.397 63.200 -0.005 0.000 0.769 133 S HN 0.557 nan 8.310 nan 0.000 0.536 134 N N 1.749 120.441 118.700 -0.013 0.000 2.494 134 N HA 0.104 4.844 4.740 0.000 0.000 0.182 134 N C 1.339 176.836 175.510 -0.022 0.000 1.076 134 N CA 0.871 53.911 53.050 -0.016 0.000 0.908 134 N CB -1.139 37.338 38.487 -0.017 0.000 0.967 134 N HN 0.650 nan 8.380 nan 0.000 0.449 135 G N -0.784 108.001 108.800 -0.025 0.000 2.147 135 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 135 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 135 G C -0.483 174.392 174.900 -0.040 0.000 1.005 135 G CA 0.229 45.309 45.100 -0.033 0.000 0.713 135 G HN 0.512 nan 8.290 nan 0.000 0.515 136 C N 0.782 120.058 119.300 -0.039 0.000 2.346 136 C HA 0.609 5.069 4.460 0.000 0.000 0.326 136 C C 0.637 175.598 174.990 -0.048 0.000 1.224 136 C CA -1.078 57.914 59.018 -0.043 0.000 1.408 136 C CB 0.432 28.147 27.740 -0.041 0.000 2.089 136 C HN 0.428 nan 8.230 nan 0.000 0.456 137 I N 3.871 124.407 120.570 -0.057 0.000 2.322 137 I HA 0.165 4.335 4.170 0.000 0.000 0.292 137 I C 0.555 176.639 176.117 -0.055 0.000 1.060 137 I CA 0.258 61.511 61.300 -0.078 0.000 1.309 137 I CB 0.199 38.101 38.000 -0.163 0.000 1.415 137 I HN 0.646 nan 8.210 nan 0.000 0.492 138 N N 6.865 125.537 118.700 -0.047 0.000 2.399 138 N HA -0.013 4.727 4.740 0.000 0.000 0.259 138 N C 0.505 176.030 175.510 0.025 0.000 1.160 138 N CA -0.172 52.818 53.050 -0.101 0.000 0.946 138 N CB 0.613 39.059 38.487 -0.070 0.000 1.156 138 N HN 0.593 nan 8.380 nan 0.000 0.489 139 Y N 2.089 122.471 120.300 0.137 0.000 2.529 139 Y HA 0.224 4.774 4.550 0.000 0.000 0.290 139 Y C 1.335 177.355 175.900 0.201 0.000 1.177 139 Y CA -0.138 58.129 58.100 0.278 0.000 1.305 139 Y CB 0.024 38.659 38.460 0.291 0.000 1.047 139 Y HN 0.437 nan 8.280 nan 0.000 0.522 140 E N 1.398 121.669 120.200 0.119 0.000 2.072 140 E HA -0.064 4.286 4.350 0.000 0.000 0.190 140 E C 2.267 178.884 176.600 0.029 0.000 0.982 140 E CA 0.989 57.452 56.400 0.106 0.000 0.803 140 E CB -0.096 29.609 29.700 0.009 0.000 0.755 140 E HN 0.583 nan 8.360 nan 0.000 0.453 141 A N 0.575 123.381 122.820 -0.022 0.000 2.021 141 A HA -0.037 4.283 4.320 0.000 0.000 0.216 141 A C 1.828 179.256 177.584 -0.261 0.000 1.163 141 A CA 0.223 52.130 52.037 -0.217 0.000 0.676 141 A CB -0.401 18.520 19.000 -0.131 0.000 0.818 141 A HN 0.301 nan 8.150 nan 0.000 0.453 142 F N 0.705 120.607 119.950 -0.079 0.000 2.146 142 F HA -0.091 4.436 4.527 0.000 0.000 0.298 142 F C 1.906 177.722 175.800 0.027 0.000 1.096 142 F CA 1.865 59.882 58.000 0.028 0.000 1.275 142 F CB -0.182 38.882 39.000 0.107 0.000 1.008 142 F HN 0.002 nan 8.300 nan 0.000 0.480 143 V N 0.785 120.617 119.914 -0.137 0.000 2.871 143 V HA -0.173 3.947 4.120 0.000 0.000 0.256 143 V C 2.392 178.391 176.094 -0.159 0.000 1.082 143 V CA 1.650 63.810 62.300 -0.232 0.000 1.105 143 V CB -0.673 31.173 31.823 0.039 0.000 0.713 143 V HN 0.320 nan 8.190 nan 0.000 0.473 144 K N 0.142 120.448 120.400 -0.157 0.000 2.057 144 K HA -0.188 4.132 4.320 0.000 0.000 0.206 144 K C 2.031 178.557 176.600 -0.122 0.000 1.050 144 K CA 1.761 57.946 56.287 -0.171 0.000 0.935 144 K CB -0.191 32.158 32.500 -0.250 0.000 0.715 144 K HN 0.631 nan 8.250 nan 0.000 0.439 145 H N -0.425 118.600 119.070 -0.075 0.000 2.502 145 H HA 0.024 4.580 4.556 0.000 0.000 0.283 145 H C 1.746 176.998 175.328 -0.126 0.000 1.015 145 H CA 0.392 56.397 56.048 -0.072 0.000 1.298 145 H CB 0.361 30.109 29.762 -0.024 0.000 1.411 145 H HN 0.138 nan 8.280 nan 0.000 0.556 146 I N 0.476 120.964 120.570 -0.137 0.000 2.617 146 I HA -0.146 4.024 4.170 0.000 0.000 0.256 146 I C 1.498 177.533 176.117 -0.136 0.000 1.167 146 I CA 1.318 62.492 61.300 -0.210 0.000 1.469 146 I CB -0.401 37.326 38.000 -0.456 0.000 1.098 146 I HN 0.398 nan 8.210 nan 0.000 0.436 147 M N -0.560 118.976 119.600 -0.106 0.000 2.505 147 M HA 0.063 4.543 4.480 0.000 0.000 0.230 147 M C 1.570 177.847 176.300 -0.038 0.000 1.153 147 M CA 0.174 55.436 55.300 -0.062 0.000 0.997 147 M CB -0.022 32.549 32.600 -0.049 0.000 1.606 147 M HN -0.034 nan 8.290 nan 0.000 0.481 148 S N -0.392 115.298 115.700 -0.017 0.000 2.501 148 S HA 0.085 4.555 4.470 0.000 0.000 0.220 148 S C 0.709 175.309 174.600 -0.000 0.000 0.997 148 S CA -0.050 58.153 58.200 0.004 0.000 0.919 148 S CB 0.401 63.627 63.200 0.044 0.000 0.778 148 S HN 0.404 nan 8.310 nan 0.000 0.523 149 V N 0.000 119.910 119.914 -0.007 0.000 2.409 149 V HA 0.000 4.120 4.120 0.000 0.000 0.244 149 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 149 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 149 V HN 0.000 nan 8.190 nan 0.000 0.556