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 1o18_1_I 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 0.399 120.826 120.400 0.045 0.000 3.576 4 K HA -0.123 4.197 4.320 -0.000 0.000 0.266 4 K C 0.421 177.017 176.600 -0.006 0.000 0.969 4 K CA 0.614 56.910 56.287 0.014 0.000 1.137 4 K CB -2.236 30.278 32.500 0.024 0.000 1.294 4 K HN 1.133 nan 8.250 nan 0.000 0.536 5 A N 1.709 124.536 122.820 0.012 0.000 2.500 5 A HA 0.235 4.555 4.320 -0.000 0.000 0.281 5 A C 0.718 178.298 177.584 -0.007 0.000 1.092 5 A CA 1.185 53.220 52.037 -0.004 0.000 0.909 5 A CB -0.475 18.521 19.000 -0.006 0.000 0.958 5 A HN 0.465 nan 8.150 nan 0.000 0.535 6 A N 3.569 126.380 122.820 -0.014 0.000 2.539 6 A HA 0.534 4.854 4.320 -0.000 0.000 0.306 6 A C 0.898 178.434 177.584 -0.080 0.000 1.392 6 A CA 0.318 52.349 52.037 -0.011 0.000 1.060 6 A CB -0.488 18.516 19.000 0.006 0.000 1.134 6 A HN 1.959 nan 8.150 nan 0.000 0.542 7 A N 3.028 125.755 122.820 -0.155 0.000 2.671 7 A HA 0.387 4.706 4.320 -0.000 0.000 0.306 7 A C 0.303 177.658 177.584 -0.381 0.000 1.473 7 A CA -0.436 51.359 52.037 -0.404 0.000 1.155 7 A CB -0.166 18.318 19.000 -0.861 0.000 1.123 7 A HN 0.688 nan 8.150 nan 0.000 0.545 8 D N 1.230 121.492 120.400 -0.229 0.000 2.363 8 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 8 D C 0.859 177.038 176.300 -0.201 0.000 1.020 8 D CA 0.753 54.664 54.000 -0.148 0.000 0.892 8 D CB 0.250 40.989 40.800 -0.102 0.000 0.900 8 D HN 0.664 nan 8.370 nan 0.000 0.531 9 D N -0.690 119.525 120.400 -0.308 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 -0.236 0.000 0.976 9 D CA 0.301 54.141 54.000 -0.267 0.000 0.884 9 D CB -0.010 40.629 40.800 -0.269 0.000 0.915 9 D HN 0.005 nan 8.370 nan 0.000 0.526 10 F N 0.795 120.587 119.950 -0.264 0.000 2.325 10 F HA 0.122 4.649 4.527 -0.000 0.000 0.299 10 F C 2.313 177.543 175.800 -0.949 0.000 1.090 10 F CA 0.590 58.267 58.000 -0.538 0.000 1.392 10 F CB -0.479 38.291 39.000 -0.382 0.000 1.053 10 F HN 0.012 nan 8.300 nan 0.000 0.521 11 K N 0.742 120.970 120.400 -0.286 0.000 2.243 11 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 11 K C 1.529 178.015 176.600 -0.189 0.000 1.051 11 K CA 1.017 57.160 56.287 -0.239 0.000 0.970 11 K CB 0.029 32.362 32.500 -0.278 0.000 0.755 11 K HN 0.241 nan 8.250 nan 0.000 0.465 12 E N -0.063 120.022 120.200 -0.192 0.000 2.216 12 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 12 E C 1.687 178.201 176.600 -0.144 0.000 0.988 12 E CA 0.696 57.011 56.400 -0.142 0.000 0.834 12 E CB 0.142 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 0.401 123.107 122.820 -0.190 0.000 2.067 13 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 13 A C 1.688 179.278 177.584 0.010 0.000 1.156 13 A CA 0.382 52.317 52.037 -0.170 0.000 0.683 13 A CB -0.514 18.440 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 0.008 4.535 4.527 -0.000 0.000 0.299 14 F C 1.725 177.562 175.800 0.061 0.000 1.090 14 F CA 0.267 58.327 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 -0.185 121.124 121.223 0.143 0.000 2.492 15 L HA -0.073 4.267 4.340 -0.000 0.000 0.223 15 L C 1.719 178.578 176.870 -0.018 0.000 1.132 15 L CA 0.470 55.341 54.840 0.052 0.000 0.850 15 L CB -0.245 41.810 42.059 -0.006 0.000 0.966 15 L HN 0.250 nan 8.230 nan 0.000 0.454 16 L N -2.038 119.111 121.223 -0.124 0.000 2.477 16 L HA 0.052 4.392 4.340 -0.000 0.000 0.220 16 L C 1.618 178.310 176.870 -0.296 0.000 1.106 16 L CA 0.559 55.231 54.840 -0.279 0.000 0.851 16 L CB -0.006 41.755 42.059 -0.496 0.000 0.994 16 L HN 0.173 nan 8.230 nan 0.000 0.462 17 F N -1.173 118.841 119.950 0.106 0.000 2.720 17 F HA 0.108 4.635 4.527 -0.000 0.000 0.301 17 F C 0.825 176.689 175.800 0.106 0.000 1.103 17 F CA -0.573 57.497 58.000 0.116 0.000 1.291 17 F CB 0.498 39.599 39.000 0.168 0.000 1.086 17 F HN -0.070 nan 8.300 nan 0.000 0.592 18 D N 0.983 121.531 120.400 0.247 0.000 2.365 18 D HA 0.126 4.766 4.640 -0.000 0.000 0.237 18 D C 1.019 177.384 176.300 0.108 0.000 1.190 18 D CA -0.041 54.059 54.000 0.167 0.000 0.867 18 D CB 0.728 41.615 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 0.100 0.000 2.276 19 R HA -0.015 4.325 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 1.209 57.350 56.100 0.070 0.000 1.010 19 R CB 0.031 30.373 30.300 0.069 0.000 0.900 19 R HN 0.489 nan 8.270 nan 0.000 0.469 20 T N -3.903 110.682 114.554 0.051 0.000 3.022 20 T HA 0.174 4.524 4.350 -0.000 0.000 0.250 20 T C 1.501 176.221 174.700 0.034 0.000 1.060 20 T CA 0.477 62.600 62.100 0.038 0.000 1.013 20 T CB 0.732 69.623 68.868 0.038 0.000 0.982 20 T HN 0.303 nan 8.240 nan 0.000 0.508 21 G N 2.870 111.694 108.800 0.040 0.000 2.168 21 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.263 21 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.263 21 G C 0.539 175.457 174.900 0.031 0.000 0.977 21 G CA 0.635 45.754 45.100 0.032 0.000 0.659 21 G HN 0.762 nan 8.290 nan 0.000 0.533 22 D N -0.464 119.958 120.400 0.037 0.000 2.340 22 D HA 0.411 5.051 4.640 -0.000 0.000 0.220 22 D C 1.500 177.826 176.300 0.043 0.000 1.039 22 D CA 0.836 54.857 54.000 0.035 0.000 0.866 22 D CB -0.513 40.307 40.800 0.033 0.000 0.913 22 D HN 1.710 nan 8.370 nan 0.000 0.523 23 A N -0.445 122.408 122.820 0.055 0.000 3.095 23 A HA -0.208 4.111 4.320 -0.000 0.000 0.248 23 A C -0.053 177.585 177.584 0.090 0.000 1.369 23 A CA 0.752 52.831 52.037 0.070 0.000 0.843 23 A CB -2.466 16.562 19.000 0.047 0.000 1.064 23 A HN 0.395 nan 8.150 nan 0.000 0.636 24 K N -0.691 119.759 120.400 0.083 0.000 2.371 24 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 24 K C -0.668 175.986 176.600 0.089 0.000 0.934 24 K CA -0.623 55.712 56.287 0.080 0.000 0.798 24 K CB 2.284 34.817 32.500 0.055 0.000 1.204 24 K HN 0.353 nan 8.250 nan 0.000 0.427 25 I N 2.225 122.851 120.570 0.093 0.000 2.447 25 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 25 I C 0.540 176.671 176.117 0.023 0.000 1.023 25 I CA -0.782 60.584 61.300 0.111 0.000 1.083 25 I CB 2.128 40.270 38.000 0.237 0.000 1.245 25 I HN 0.737 nan 8.210 nan 0.000 0.434 26 T N 2.386 116.947 114.554 0.011 0.000 2.855 26 T HA 0.147 4.497 4.350 -0.000 0.000 0.314 26 T C 1.265 175.906 174.700 -0.100 0.000 1.077 26 T CA 0.042 62.121 62.100 -0.036 0.000 1.095 26 T CB 1.388 70.246 68.868 -0.017 0.000 0.987 26 T HN 0.696 nan 8.240 nan 0.000 0.546 27 A N 1.641 124.390 122.820 -0.119 0.000 2.067 27 A HA 0.019 4.339 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 1.444 53.379 52.037 -0.171 0.000 0.661 27 A CB -1.157 17.762 19.000 -0.135 0.000 0.801 27 A HN 1.176 nan 8.150 nan 0.000 0.452 28 S N -0.891 114.751 115.700 -0.096 0.000 2.522 28 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 28 S C 1.550 176.105 174.600 -0.075 0.000 0.986 28 S CA 0.897 59.052 58.200 -0.076 0.000 0.929 28 S CB -0.227 62.945 63.200 -0.046 0.000 0.769 28 S HN 0.705 nan 8.310 nan 0.000 0.529 29 Q N 0.380 120.133 119.800 -0.079 0.000 2.408 29 Q HA 0.235 4.575 4.340 -0.000 0.000 0.205 29 Q C 1.744 177.694 176.000 -0.082 0.000 0.919 29 Q CA 0.312 56.078 55.803 -0.062 0.000 0.932 29 Q CB 0.030 28.767 28.738 -0.002 0.000 1.058 29 Q HN 0.453 nan 8.270 nan 0.000 0.517 30 V N 0.530 120.332 119.914 -0.187 0.000 2.626 30 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 30 V C 2.136 178.154 176.094 -0.127 0.000 1.067 30 V CA 1.973 64.078 62.300 -0.326 0.000 1.081 30 V CB -0.861 30.547 31.823 -0.692 0.000 0.686 30 V HN 0.492 nan 8.190 nan 0.000 0.468 31 G N -0.028 108.705 108.800 -0.113 0.000 2.421 31 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.216 31 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.216 31 G C 1.217 176.088 174.900 -0.048 0.000 1.171 31 G CA 0.985 46.044 45.100 -0.069 0.000 0.775 31 G HN 0.516 nan 8.290 nan 0.000 0.543 32 D N 0.361 120.718 120.400 -0.072 0.000 2.277 32 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 32 D C 2.411 178.618 176.300 -0.154 0.000 0.962 32 D CA 0.317 54.258 54.000 -0.098 0.000 0.865 32 D CB 0.128 40.857 40.800 -0.119 0.000 0.939 32 D HN 0.389 nan 8.370 nan 0.000 0.510 33 I N 0.800 121.288 120.570 -0.136 0.000 2.876 33 I HA -0.042 4.128 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 -0.152 0.000 1.485 33 I CB 0.028 38.037 38.000 0.016 0.000 1.103 33 I HN -0.122 nan 8.210 nan 0.000 0.446 34 A N 1.149 124.042 122.820 0.122 0.000 1.968 34 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 34 A C 2.363 179.960 177.584 0.022 0.000 1.169 34 A CA 1.004 53.096 52.037 0.092 0.000 0.638 34 A CB -0.340 18.710 19.000 0.084 0.000 0.812 34 A HN 0.284 nan 8.150 nan 0.000 0.446 35 R N -0.499 120.004 120.500 0.006 0.000 2.115 35 R HA 0.022 4.362 4.340 -0.000 0.000 0.226 35 R C 2.159 178.470 176.300 0.018 0.000 1.100 35 R CA 1.036 57.137 56.100 0.002 0.000 0.980 35 R CB -0.306 29.986 30.300 -0.013 0.000 0.875 35 R HN 0.463 nan 8.270 nan 0.000 0.445 36 A N 0.562 123.394 122.820 0.020 0.000 2.206 36 A HA 0.048 4.367 4.320 -0.000 0.000 0.211 36 A C 1.727 179.385 177.584 0.123 0.000 1.158 36 A CA 0.608 52.700 52.037 0.091 0.000 0.761 36 A CB -0.059 19.025 19.000 0.140 0.000 0.801 36 A HN 0.165 nan 8.150 nan 0.000 0.473 37 L N -1.486 119.777 121.223 0.066 0.000 2.607 37 L HA 0.283 4.623 4.340 -0.000 0.000 0.228 37 L C 1.278 178.179 176.870 0.053 0.000 1.123 37 L CA 0.575 55.441 54.840 0.043 0.000 0.890 37 L CB 0.207 42.152 42.059 -0.191 0.000 1.103 37 L HN 0.508 nan 8.230 nan 0.000 0.468 38 G N 0.108 108.934 108.800 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 -0.298 174.619 174.900 0.028 0.000 1.042 38 G CA -0.597 44.533 45.100 0.050 0.000 0.732 38 G HN 0.179 nan 8.290 nan 0.000 0.494 39 Q N -0.029 119.779 119.800 0.013 0.000 2.305 39 Q HA 0.393 4.733 4.340 -0.000 0.000 0.271 39 Q C -0.758 175.249 176.000 0.011 0.000 1.046 39 Q CA -0.714 55.095 55.803 0.010 0.000 0.798 39 Q CB 1.569 30.303 28.738 -0.006 0.000 1.286 39 Q HN 0.273 nan 8.270 nan 0.000 0.435 40 N N 2.880 121.590 118.700 0.018 0.000 3.112 40 N HA 0.280 5.020 4.740 -0.000 0.000 0.270 40 N C -2.471 173.046 175.510 0.012 0.000 1.385 40 N CA -1.095 51.962 53.050 0.011 0.000 0.986 40 N CB 0.841 39.336 38.487 0.014 0.000 1.261 40 N HN 0.220 nan 8.380 nan 0.000 0.495 41 P HA 0.134 nan 4.420 nan 0.000 0.280 41 P C 0.406 177.702 177.300 -0.006 0.000 1.244 41 P CA -0.230 62.871 63.100 0.001 0.000 0.784 41 P CB 0.586 32.282 31.700 -0.006 0.000 0.913 42 T N -0.547 114.005 114.554 -0.003 0.000 2.855 42 T HA 0.065 4.415 4.350 -0.000 0.000 0.314 42 T C 1.101 175.791 174.700 -0.017 0.000 1.077 42 T CA -0.142 61.953 62.100 -0.009 0.000 1.095 42 T CB -0.061 68.805 68.868 -0.003 0.000 0.987 42 T HN 0.290 nan 8.240 nan 0.000 0.546 43 N N 0.898 119.586 118.700 -0.020 0.000 2.309 43 N HA 0.026 4.766 4.740 -0.000 0.000 0.182 43 N C 2.101 177.595 175.510 -0.026 0.000 1.018 43 N CA 0.804 53.839 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 0.829 123.637 122.820 -0.020 0.000 2.014 44 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 44 A C 2.034 179.605 177.584 -0.022 0.000 1.163 44 A CA 0.959 52.984 52.037 -0.020 0.000 0.652 44 A CB -0.254 18.737 19.000 -0.015 0.000 0.808 44 A HN 0.341 nan 8.150 nan 0.000 0.449 45 E N -0.003 120.185 120.200 -0.020 0.000 2.112 45 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 45 E C 1.736 178.318 176.600 -0.030 0.000 0.979 45 E CA 0.889 57.276 56.400 -0.020 0.000 0.814 45 E CB -0.152 29.540 29.700 -0.014 0.000 0.762 45 E HN 0.663 nan 8.360 nan 0.000 0.460 46 I N 1.212 121.760 120.570 -0.036 0.000 2.439 46 I HA -0.185 3.985 4.170 -0.000 0.000 0.251 46 I C 2.305 178.388 176.117 -0.057 0.000 1.139 46 I CA 0.717 61.986 61.300 -0.051 0.000 1.438 46 I CB -0.277 37.690 38.000 -0.055 0.000 1.085 46 I HN 0.145 nan 8.210 nan 0.000 0.427 47 N N 0.990 119.663 118.700 -0.045 0.000 2.135 47 N HA -0.151 4.588 4.740 -0.000 0.000 0.186 47 N C 1.834 177.320 175.510 -0.040 0.000 1.027 47 N CA 1.281 54.305 53.050 -0.043 0.000 0.849 47 N CB 0.120 38.586 38.487 -0.035 0.000 1.002 47 N HN -0.074 nan 8.380 nan 0.000 0.425 48 K N 0.937 121.317 120.400 -0.034 0.000 2.002 48 K HA 0.022 4.342 4.320 -0.000 0.000 0.209 48 K C 2.037 178.616 176.600 -0.034 0.000 1.048 48 K CA 0.902 57.171 56.287 -0.030 0.000 0.930 48 K CB -0.858 31.627 32.500 -0.024 0.000 0.714 48 K HN 0.298 nan 8.250 nan 0.000 0.438 49 I N 1.117 121.665 120.570 -0.037 0.000 2.145 49 I HA -0.355 3.815 4.170 -0.000 0.000 0.244 49 I C 2.228 178.315 176.117 -0.050 0.000 1.075 49 I CA 1.265 62.540 61.300 -0.041 0.000 1.332 49 I CB -0.434 37.539 38.000 -0.046 0.000 1.033 49 I HN 0.074 nan 8.210 nan 0.000 0.410 50 L N 0.420 121.607 121.223 -0.059 0.000 1.971 50 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 50 L C 2.752 179.591 176.870 -0.053 0.000 1.072 50 L CA 1.962 56.762 54.840 -0.067 0.000 0.758 50 L CB -1.440 40.574 42.059 -0.074 0.000 0.889 50 L HN 0.344 nan 8.230 nan 0.000 0.433 51 G N -0.376 108.397 108.800 -0.044 0.000 2.422 51 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 51 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 51 G C 1.372 176.253 174.900 -0.031 0.000 1.146 51 G CA 0.613 45.692 45.100 -0.035 0.000 0.769 51 G HN 0.338 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 -0.101 4.639 4.740 -0.000 0.000 0.196 52 N C -0.941 174.552 175.510 -0.027 0.000 1.034 52 N CA 1.375 54.409 53.050 -0.027 0.000 0.861 52 N CB -1.243 37.228 38.487 -0.027 0.000 1.039 52 N HN 0.277 nan 8.380 nan 0.000 0.427 53 P HA 0.102 nan 4.420 nan 0.000 0.259 53 P C -0.265 177.015 177.300 -0.033 0.000 1.480 53 P CA 0.289 63.369 63.100 -0.034 0.000 0.842 53 P CB -0.455 31.220 31.700 -0.042 0.000 1.513 54 S N -1.571 114.111 115.700 -0.029 0.000 3.549 54 S HA -0.257 4.213 4.470 -0.000 0.000 0.366 54 S C -0.007 174.574 174.600 -0.032 0.000 1.012 54 S CA 0.802 58.985 58.200 -0.027 0.000 1.141 54 S CB -2.669 60.518 63.200 -0.023 0.000 0.910 54 S HN 0.424 nan 8.310 nan 0.000 0.471 55 K N 0.973 121.350 120.400 -0.039 0.000 2.265 55 K HA 0.392 4.712 4.320 -0.000 0.000 0.267 55 K C -0.213 176.360 176.600 -0.045 0.000 0.994 55 K CA -0.420 55.839 56.287 -0.046 0.000 0.860 55 K CB 1.121 33.585 32.500 -0.060 0.000 1.099 55 K HN 0.497 nan 8.250 nan 0.000 0.448 56 E N 2.478 122.653 120.200 -0.041 0.000 2.115 56 E HA 0.059 4.409 4.350 -0.000 0.000 0.282 56 E C -0.222 176.353 176.600 -0.042 0.000 0.987 56 E CA -0.219 56.159 56.400 -0.037 0.000 0.797 56 E CB 1.244 30.927 29.700 -0.029 0.000 1.086 56 E HN 0.494 nan 8.360 nan 0.000 0.397 57 E N 2.471 122.644 120.200 -0.044 0.000 2.476 57 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 57 E C 0.904 177.482 176.600 -0.037 0.000 1.064 57 E CA 0.181 56.553 56.400 -0.048 0.000 0.866 57 E CB 0.274 29.942 29.700 -0.054 0.000 0.952 57 E HN 0.483 nan 8.360 nan 0.000 0.492 58 M N 0.157 119.739 119.600 -0.030 0.000 2.486 58 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 58 M C 0.557 176.844 176.300 -0.021 0.000 1.125 58 M CA 0.657 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 0.483 119.169 118.700 -0.022 0.000 2.459 59 N HA 0.467 5.207 4.740 -0.000 0.000 0.288 59 N C -0.472 175.025 175.510 -0.021 0.000 1.186 59 N CA -0.250 52.788 53.050 -0.019 0.000 0.917 59 N CB 1.217 39.693 38.487 -0.018 0.000 1.219 59 N HN 0.036 nan 8.380 nan 0.000 0.525 60 A N 0.273 123.083 122.820 -0.016 0.000 2.587 60 A HA 0.405 4.724 4.320 -0.000 0.000 0.233 60 A C 0.036 177.607 177.584 -0.021 0.000 1.049 60 A CA 0.371 52.398 52.037 -0.016 0.000 0.754 60 A CB -0.295 18.700 19.000 -0.010 0.000 0.977 60 A HN 0.733 nan 8.150 nan 0.000 0.509 61 A N 0.833 123.638 122.820 -0.024 0.000 2.539 61 A HA 0.879 5.199 4.320 -0.000 0.000 0.296 61 A C -0.154 177.414 177.584 -0.025 0.000 1.073 61 A CA 0.052 52.069 52.037 -0.032 0.000 0.700 61 A CB 1.332 20.301 19.000 -0.051 0.000 1.296 61 A HN 2.497 nan 8.150 nan 0.000 0.405 62 A N 0.652 123.457 122.820 -0.026 0.000 2.486 62 A HA 0.969 5.289 4.320 -0.000 0.000 0.289 62 A C -0.831 176.740 177.584 -0.022 0.000 1.176 62 A CA -0.588 51.441 52.037 -0.012 0.000 0.757 62 A CB 1.041 20.040 19.000 -0.001 0.000 1.337 62 A HN 0.973 nan 8.150 nan 0.000 0.423 63 I N -0.584 119.986 120.570 0.000 0.000 3.093 63 I HA 0.465 4.635 4.170 -0.000 0.000 0.308 63 I C -0.517 175.627 176.117 0.044 0.000 1.303 63 I CA -0.536 60.763 61.300 -0.002 0.000 0.975 63 I CB 2.742 40.704 38.000 -0.063 0.000 1.286 63 I HN 0.859 nan 8.210 nan 0.000 0.459 64 T N -1.075 113.509 114.554 0.050 0.000 2.876 64 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 64 T C 0.431 175.208 174.700 0.129 0.000 1.014 64 T CA -0.575 61.585 62.100 0.100 0.000 0.986 64 T CB 1.590 70.506 68.868 0.080 0.000 1.021 64 T HN 0.564 nan 8.240 nan 0.000 0.458 65 F N 1.909 121.873 119.950 0.022 0.000 2.250 65 F HA -0.008 4.519 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 1.370 59.389 58.000 0.033 0.000 1.348 65 F CB 0.009 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 0.267 120.446 120.200 -0.035 0.000 2.482 66 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 66 E C 1.549 178.085 176.600 -0.105 0.000 1.047 66 E CA 0.972 57.298 56.400 -0.123 0.000 0.869 66 E CB -0.071 29.633 29.700 0.007 0.000 0.836 66 E HN 0.621 nan 8.360 nan 0.000 0.520 67 E N -1.214 118.946 120.200 -0.068 0.000 2.372 67 E HA 0.054 4.404 4.350 -0.000 0.000 0.201 67 E C 1.006 177.583 176.600 -0.038 0.000 0.938 67 E CA -0.123 56.242 56.400 -0.060 0.000 0.944 67 E CB 0.062 29.726 29.700 -0.060 0.000 0.937 67 E HN 0.123 nan 8.360 nan 0.000 0.495 68 F N 1.526 121.342 119.950 -0.222 0.000 2.234 68 F HA 0.009 4.536 4.527 -0.000 0.000 0.296 68 F C 1.895 177.592 175.800 -0.172 0.000 1.089 68 F CA 0.388 58.242 58.000 -0.244 0.000 1.343 68 F CB -0.149 38.575 39.000 -0.459 0.000 1.040 68 F HN -0.003 nan 8.300 nan 0.000 0.498 69 L N 1.811 123.018 121.223 -0.026 0.000 1.976 69 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 69 L C -0.773 176.088 176.870 -0.015 0.000 1.071 69 L CA 2.252 57.045 54.840 -0.079 0.000 0.746 69 L CB -2.000 39.809 42.059 -0.416 0.000 0.890 69 L HN -0.067 nan 8.230 nan 0.000 0.432 70 P HA -0.129 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 -0.172 31.508 31.700 -0.033 0.000 0.788 71 M N -1.645 117.963 119.600 0.013 0.000 2.349 71 M HA -0.033 4.447 4.480 -0.000 0.000 0.266 71 M C 1.881 178.205 176.300 0.039 0.000 1.076 71 M CA 1.066 56.366 55.300 0.001 0.000 1.126 71 M CB -0.569 31.996 32.600 -0.059 0.000 1.392 71 M HN -0.062 nan 8.290 nan 0.000 0.440 72 L N 0.459 121.741 121.223 0.099 0.000 2.240 72 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 72 L C 2.065 178.933 176.870 -0.003 0.000 1.106 72 L CA 1.774 56.648 54.840 0.057 0.000 0.793 72 L CB -0.294 41.786 42.059 0.035 0.000 0.927 72 L HN 0.261 nan 8.230 nan 0.000 0.446 73 Q N -1.019 118.786 119.800 0.008 0.000 2.389 73 Q HA 0.088 4.428 4.340 -0.000 0.000 0.204 73 Q C 2.044 178.049 176.000 0.009 0.000 0.944 73 Q CA 0.857 56.666 55.803 0.010 0.000 0.908 73 Q CB -0.055 28.694 28.738 0.019 0.000 1.002 73 Q HN 0.625 nan 8.270 nan 0.000 0.493 74 A N 0.557 123.380 122.820 0.004 0.000 2.081 74 A HA 0.202 4.522 4.320 -0.000 0.000 0.214 74 A C 2.064 179.648 177.584 -0.000 0.000 1.158 74 A CA 0.949 52.986 52.037 -0.000 0.000 0.724 74 A CB -0.108 18.887 19.000 -0.008 0.000 0.826 74 A HN 0.310 nan 8.150 nan 0.000 0.463 75 A N -0.490 122.330 122.820 0.000 0.000 2.132 75 A HA 0.463 4.783 4.320 -0.000 0.000 0.213 75 A C 2.145 179.732 177.584 0.005 0.000 1.154 75 A CA 1.106 53.144 52.037 0.001 0.000 0.753 75 A CB -0.486 18.515 19.000 0.001 0.000 0.826 75 A HN 0.841 nan 8.150 nan 0.000 0.469 76 A N 0.425 123.248 122.820 0.005 0.000 2.168 76 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 76 A C 1.557 179.153 177.584 0.020 0.000 1.152 76 A CA 1.089 53.134 52.037 0.012 0.000 0.716 76 A CB -0.407 18.602 19.000 0.014 0.000 0.794 76 A HN 0.542 nan 8.150 nan 0.000 0.465 77 N N 0.692 119.402 118.700 0.017 0.000 2.446 77 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 77 N C 0.305 175.826 175.510 0.017 0.000 1.054 77 N CA 0.516 53.576 53.050 0.017 0.000 0.905 77 N CB -0.185 38.309 38.487 0.012 0.000 0.973 77 N HN 0.426 nan 8.380 nan 0.000 0.448 78 N N 1.365 120.076 118.700 0.017 0.000 2.383 78 N HA -0.030 4.709 4.740 -0.000 0.000 0.192 78 N C 1.312 176.840 175.510 0.030 0.000 1.141 78 N CA 0.204 53.266 53.050 0.020 0.000 0.851 78 N CB 0.192 38.689 38.487 0.015 0.000 0.976 78 N HN 0.553 nan 8.380 nan 0.000 0.465 79 K N 0.019 120.439 120.400 0.033 0.000 2.504 79 K HA 0.034 4.354 4.320 -0.000 0.000 0.195 79 K C 0.039 176.668 176.600 0.049 0.000 1.036 79 K CA 0.725 57.040 56.287 0.046 0.000 0.984 79 K CB 0.216 32.743 32.500 0.045 0.000 0.788 79 K HN -0.166 nan 8.250 nan 0.000 0.488 80 D N 1.647 122.068 120.400 0.035 0.000 2.363 80 D HA -0.110 4.529 4.640 -0.000 0.000 0.226 80 D C 1.464 177.774 176.300 0.017 0.000 1.020 80 D CA 0.667 54.682 54.000 0.026 0.000 0.892 80 D CB 0.270 41.079 40.800 0.016 0.000 0.900 80 D HN 0.462 nan 8.370 nan 0.000 0.531 81 Q N 0.415 120.233 119.800 0.030 0.000 2.425 81 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 81 Q C 0.811 176.840 176.000 0.049 0.000 0.933 81 Q CA 0.089 55.908 55.803 0.026 0.000 0.939 81 Q CB 0.252 29.016 28.738 0.043 0.000 1.044 81 Q HN 0.066 nan 8.270 nan 0.000 0.513 82 G N 1.181 110.036 108.800 0.092 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 -0.519 174.420 174.900 0.064 0.000 0.884 82 G CA -0.182 45.038 45.100 0.200 0.000 1.916 82 G HN 0.111 nan 8.290 nan 0.000 0.618 83 T N 0.706 115.104 114.554 -0.259 0.000 2.744 83 T HA 0.331 4.681 4.350 -0.000 0.000 0.291 83 T C 1.201 175.488 174.700 -0.689 0.000 0.957 83 T CA -0.844 61.057 62.100 -0.333 0.000 1.002 83 T CB 0.252 68.926 68.868 -0.323 0.000 0.919 83 T HN 0.429 nan 8.240 nan 0.000 0.468 84 F N 3.215 122.976 119.950 -0.314 0.000 2.748 84 F HA 0.353 4.880 4.527 -0.000 0.000 0.299 84 F C 1.607 177.333 175.800 -0.124 0.000 1.154 84 F CA 0.010 57.941 58.000 -0.115 0.000 1.446 84 F CB -0.469 38.583 39.000 0.087 0.000 1.112 84 F HN 0.505 nan 8.300 nan 0.000 0.584 85 E N 1.285 121.069 120.200 -0.695 0.000 2.107 85 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 85 E C 1.287 177.719 176.600 -0.281 0.000 0.982 85 E CA 1.668 57.761 56.400 -0.512 0.000 0.809 85 E CB -0.333 29.077 29.700 -0.483 0.000 0.756 85 E HN 0.526 nan 8.360 nan 0.000 0.459 86 D N -1.117 119.064 120.400 -0.365 0.000 2.317 86 D HA -0.023 4.617 4.640 -0.000 0.000 0.211 86 D C 1.091 177.328 176.300 -0.106 0.000 0.966 86 D CA 0.479 54.325 54.000 -0.257 0.000 0.876 86 D CB 0.005 40.611 40.800 -0.324 0.000 0.927 86 D HN 0.206 nan 8.370 nan 0.000 0.519 87 F N -0.088 119.851 119.950 -0.018 0.000 2.234 87 F HA -0.062 4.465 4.527 -0.000 0.000 0.296 87 F C 2.129 177.923 175.800 -0.011 0.000 1.089 87 F CA 0.160 58.157 58.000 -0.006 0.000 1.343 87 F CB 0.026 39.046 39.000 0.033 0.000 1.040 87 F HN -0.123 nan 8.300 nan 0.000 0.498 88 V N -0.133 119.901 119.914 0.200 0.000 2.788 88 V HA -0.162 3.958 4.120 -0.000 0.000 0.251 88 V C 1.683 177.816 176.094 0.065 0.000 1.068 88 V CA 1.474 63.867 62.300 0.157 0.000 1.090 88 V CB -0.432 31.521 31.823 0.217 0.000 0.710 88 V HN 0.290 nan 8.190 nan 0.000 0.467 89 E N 0.577 120.793 120.200 0.028 0.000 2.285 89 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 89 E C 2.302 178.896 176.600 -0.009 0.000 0.997 89 E CA 0.837 57.242 56.400 0.008 0.000 0.845 89 E CB -0.283 29.404 29.700 -0.022 0.000 0.782 89 E HN 0.621 nan 8.360 nan 0.000 0.491 90 G N 1.332 110.122 108.800 -0.015 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 1.510 176.359 174.900 -0.084 0.000 1.171 90 G CA 0.412 45.493 45.100 -0.032 0.000 0.775 90 G HN 0.107 nan 8.290 nan 0.000 0.543 91 L N -0.181 120.918 121.223 -0.207 0.000 2.395 91 L HA 0.148 4.488 4.340 -0.000 0.000 0.218 91 L C 2.729 179.315 176.870 -0.474 0.000 1.130 91 L CA 0.363 54.932 54.840 -0.451 0.000 0.826 91 L CB -0.111 41.396 42.059 -0.920 0.000 0.941 91 L HN 0.113 nan 8.230 nan 0.000 0.451 92 R N 0.103 120.491 120.500 -0.186 0.000 2.193 92 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 92 R C 1.626 178.000 176.300 0.123 0.000 1.055 92 R CA 0.952 57.132 56.100 0.133 0.000 0.995 92 R CB -0.312 30.094 30.300 0.175 0.000 0.893 92 R HN 0.120 nan 8.270 nan 0.000 0.459 93 V N 0.469 120.433 119.914 0.084 0.000 3.541 93 V HA 0.042 4.162 4.120 -0.000 0.000 0.267 93 V C 1.380 177.575 176.094 0.168 0.000 1.213 93 V CA 0.803 63.163 62.300 0.100 0.000 1.149 93 V CB -0.533 31.331 31.823 0.068 0.000 0.822 93 V HN 0.280 nan 8.190 nan 0.000 0.462 94 F N 1.767 121.704 119.950 -0.022 0.000 2.754 94 F HA 0.136 4.663 4.527 -0.000 0.000 0.297 94 F C 0.547 176.366 175.800 0.031 0.000 1.122 94 F CA -0.124 57.869 58.000 -0.012 0.000 1.400 94 F CB 0.571 39.536 39.000 -0.059 0.000 1.117 94 F HN 0.443 nan 8.300 nan 0.000 0.587 95 D N -0.231 120.190 120.400 0.035 0.000 2.934 95 D HA 0.285 4.925 4.640 -0.000 0.000 0.230 95 D C -1.054 175.267 176.300 0.035 0.000 1.204 95 D CA -1.045 52.933 54.000 -0.036 0.000 0.873 95 D CB 1.137 41.940 40.800 0.006 0.000 1.645 95 D HN -0.124 nan 8.370 nan 0.000 0.502 96 K N 0.766 121.163 120.400 -0.005 0.000 2.188 96 K HA 0.389 4.709 4.320 -0.000 0.000 0.246 96 K C -0.114 176.499 176.600 0.021 0.000 1.026 96 K CA -0.403 55.890 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 0.627 nan 8.250 nan 0.000 0.509 97 E N -2.156 118.054 120.200 0.017 0.000 8.964 97 E HA -0.156 4.194 4.350 -0.000 0.000 0.468 97 E C -0.219 176.396 176.600 0.025 0.000 1.286 97 E CA 0.791 57.199 56.400 0.014 0.000 2.235 97 E CB -0.665 29.036 29.700 0.001 0.000 1.018 97 E HN 0.900 nan 8.360 nan 0.000 0.273 98 G N 2.059 110.868 108.800 0.016 0.000 3.636 98 G HA2 0.261 4.221 3.960 -0.000 0.000 0.260 98 G HA3 0.261 4.221 3.960 -0.000 0.000 0.260 98 G C -0.279 174.622 174.900 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 0.213 118.908 118.700 -0.009 0.000 2.516 99 N HA 0.164 4.904 4.740 -0.000 0.000 0.268 99 N C -0.246 175.185 175.510 -0.132 0.000 1.096 99 N CA -0.528 52.487 53.050 -0.059 0.000 0.954 99 N CB 1.695 40.148 38.487 -0.057 0.000 1.676 99 N HN 0.111 nan 8.380 nan 0.000 0.490 100 G N 1.802 110.426 108.800 -0.295 0.000 2.985 100 G HA2 0.272 4.232 3.960 -0.000 0.000 0.282 100 G HA3 0.272 4.232 3.960 -0.000 0.000 0.282 100 G C -0.193 174.131 174.900 -0.961 0.000 0.791 100 G CA 0.175 44.740 45.100 -0.891 0.000 1.934 100 G HN 0.492 nan 8.290 nan 0.000 0.563 101 T N -1.330 112.975 114.554 -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 0.076 0.000 0.993 101 T CA -0.721 61.286 62.100 -0.155 0.000 0.979 101 T CB 1.874 70.679 68.868 -0.105 0.000 0.967 101 T HN 0.058 nan 8.240 nan 0.000 0.441 102 V N 5.045 125.065 119.914 0.176 0.000 2.509 102 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 102 V C 0.801 176.897 176.094 0.003 0.000 1.047 102 V CA -0.866 61.511 62.300 0.129 0.000 0.952 102 V CB 1.063 33.026 31.823 0.233 0.000 0.988 102 V HN 0.929 nan 8.190 nan 0.000 0.469 103 M N 3.322 122.890 119.600 -0.054 0.000 2.239 103 M HA 0.171 4.651 4.480 -0.000 0.000 0.348 103 M C 1.683 177.948 176.300 -0.058 0.000 1.239 103 M CA 0.624 55.888 55.300 -0.061 0.000 1.114 103 M CB 0.408 32.962 32.600 -0.076 0.000 1.641 103 M HN 0.889 nan 8.290 nan 0.000 0.453 104 G N 2.243 111.003 108.800 -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 1.350 46.397 45.100 -0.089 0.000 0.783 104 G HN 0.879 nan 8.290 nan 0.000 0.609 105 A N 0.121 122.845 122.820 -0.160 0.000 2.172 105 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 105 A C 2.145 179.545 177.584 -0.306 0.000 1.154 105 A CA 1.776 53.605 52.037 -0.347 0.000 0.701 105 A CB -0.258 18.588 19.000 -0.256 0.000 0.789 105 A HN 0.565 nan 8.150 nan 0.000 0.465 106 E N -0.617 119.540 120.200 -0.072 0.000 2.072 106 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 106 E C 1.870 178.611 176.600 0.235 0.000 0.982 106 E CA 0.912 57.375 56.400 0.105 0.000 0.803 106 E CB -0.145 29.562 29.700 0.011 0.000 0.755 106 E HN 0.629 nan 8.360 nan 0.000 0.453 107 L N 0.705 122.015 121.223 0.145 0.000 2.179 107 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 107 L C 2.293 179.162 176.870 -0.001 0.000 1.096 107 L CA 0.719 55.620 54.840 0.102 0.000 0.779 107 L CB 0.095 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 -1.325 119.125 120.500 -0.084 0.000 2.090 108 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 108 R C 1.950 178.251 176.300 0.001 0.000 1.110 108 R CA 1.527 57.572 56.100 -0.091 0.000 0.973 108 R CB -0.441 29.748 30.300 -0.185 0.000 0.869 108 R HN 0.559 nan 8.270 nan 0.000 0.440 109 H N -0.617 118.480 119.070 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 0.502 56.574 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 0.721 120.722 119.914 0.145 0.000 2.548 110 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 110 V C 2.052 178.149 176.094 0.005 0.000 1.055 110 V CA 1.021 63.350 62.300 0.048 0.000 1.065 110 V CB -0.146 31.651 31.823 -0.043 0.000 0.681 110 V HN 0.279 nan 8.190 nan 0.000 0.462 111 L N 0.275 121.506 121.223 0.014 0.000 2.313 111 L HA 0.181 4.521 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 1.850 56.695 54.840 0.008 0.000 0.809 111 L CB -0.517 41.555 42.059 0.021 0.000 0.933 111 L HN 0.205 nan 8.230 nan 0.000 0.449 112 A N -1.772 121.076 122.820 0.047 0.000 1.997 112 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 112 A C 2.076 179.680 177.584 0.034 0.000 1.178 112 A CA 1.241 53.306 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 -3.354 111.222 114.554 0.038 0.000 3.010 113 T HA 0.463 4.813 4.350 -0.000 0.000 0.257 113 T C 0.187 174.894 174.700 0.012 0.000 1.020 113 T CA -0.178 61.935 62.100 0.022 0.000 0.938 113 T CB -0.193 68.689 68.868 0.023 0.000 1.049 113 T HN 0.100 nan 8.240 nan 0.000 0.522 114 L N 2.308 123.535 121.223 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 0.019 54.855 54.840 -0.007 0.000 0.848 114 L CB 0.640 42.688 42.059 -0.020 0.000 1.226 114 L HN 0.578 nan 8.230 nan 0.000 0.429 115 G N 3.391 112.184 108.800 -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 -0.127 174.766 174.900 -0.010 0.000 1.322 115 G CA -0.504 44.589 45.100 -0.012 0.000 0.967 115 G HN 0.557 nan 8.290 nan 0.000 0.556 116 E N 2.372 122.564 120.200 -0.013 0.000 2.070 116 E HA 0.300 4.650 4.350 -0.000 0.000 0.282 116 E C -0.117 176.477 176.600 -0.009 0.000 1.104 116 E CA -0.461 55.932 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 3.773 124.170 120.400 -0.005 0.000 2.395 117 K HA 0.064 4.384 4.320 -0.000 0.000 0.283 117 K C 0.061 176.663 176.600 0.002 0.000 1.068 117 K CA 0.336 56.624 56.287 0.001 0.000 1.039 117 K CB 0.179 32.680 32.500 0.001 0.000 0.924 117 K HN 0.371 nan 8.250 nan 0.000 0.468 118 M N 2.051 121.656 119.600 0.007 0.000 2.264 118 M HA 0.091 4.571 4.480 -0.000 0.000 0.352 118 M C 0.871 177.183 176.300 0.019 0.000 1.173 118 M CA -0.666 54.641 55.300 0.011 0.000 1.075 118 M CB 0.895 33.502 32.600 0.013 0.000 1.621 118 M HN 0.590 nan 8.290 nan 0.000 0.457 119 T N -0.965 113.599 114.554 0.018 0.000 2.855 119 T HA 0.058 4.408 4.350 -0.000 0.000 0.314 119 T C 0.957 175.674 174.700 0.029 0.000 1.077 119 T CA -0.154 61.959 62.100 0.022 0.000 1.095 119 T CB 0.970 69.849 68.868 0.018 0.000 0.987 119 T HN 0.698 nan 8.240 nan 0.000 0.546 120 E N 0.176 120.397 120.200 0.034 0.000 2.347 120 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 120 E C 1.939 178.558 176.600 0.033 0.000 1.008 120 E CA 1.118 57.542 56.400 0.040 0.000 0.852 120 E CB -0.194 29.536 29.700 0.050 0.000 0.783 120 E HN 0.884 nan 8.360 nan 0.000 0.505 121 E N 0.311 120.528 120.200 0.028 0.000 2.072 121 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 121 E C 1.520 178.137 176.600 0.028 0.000 0.985 121 E CA 1.175 57.590 56.400 0.026 0.000 0.801 121 E CB 0.021 29.735 29.700 0.023 0.000 0.750 121 E HN 0.363 nan 8.360 nan 0.000 0.452 122 E N -0.151 120.066 120.200 0.028 0.000 2.152 122 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 122 E C 2.101 178.726 176.600 0.042 0.000 0.983 122 E CA 0.907 57.326 56.400 0.032 0.000 0.818 122 E CB 0.266 29.981 29.700 0.026 0.000 0.758 122 E HN 0.143 nan 8.360 nan 0.000 0.467 123 V N 1.450 121.388 119.914 0.040 0.000 2.427 123 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 123 V C 1.851 177.970 176.094 0.041 0.000 1.051 123 V CA 1.744 64.071 62.300 0.045 0.000 1.048 123 V CB -0.367 31.477 31.823 0.035 0.000 0.666 123 V HN 0.220 nan 8.190 nan 0.000 0.456 124 E N -0.028 120.191 120.200 0.033 0.000 2.208 124 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 124 E C 2.075 178.699 176.600 0.038 0.000 0.988 124 E CA 0.955 57.372 56.400 0.027 0.000 0.828 124 E CB -0.053 29.660 29.700 0.022 0.000 0.763 124 E HN 0.683 nan 8.360 nan 0.000 0.478 125 E N 0.273 120.499 120.200 0.044 0.000 2.358 125 E HA -0.041 4.308 4.350 -0.000 0.000 0.195 125 E C 1.563 178.206 176.600 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 -0.006 121.276 121.223 0.098 0.000 2.585 126 L HA 0.106 4.446 4.340 -0.000 0.000 0.226 126 L C 1.585 178.609 176.870 0.256 0.000 1.113 126 L CA 0.027 54.969 54.840 0.171 0.000 0.876 126 L CB 0.213 42.386 42.059 0.190 0.000 1.072 126 L HN 0.190 nan 8.230 nan 0.000 0.468 127 M N -0.921 118.760 119.600 0.135 0.000 2.367 127 M HA 0.106 4.586 4.480 -0.000 0.000 0.256 127 M C 0.813 177.152 176.300 0.066 0.000 1.091 127 M CA 0.279 55.623 55.300 0.073 0.000 1.049 127 M CB -0.399 32.185 32.600 -0.027 0.000 1.406 127 M HN -0.032 nan 8.290 nan 0.000 0.498 128 K N 1.718 122.158 120.400 0.066 0.000 2.315 128 K HA 0.266 4.586 4.320 -0.000 0.000 0.281 128 K C 0.924 177.555 176.600 0.053 0.000 1.086 128 K CA 1.041 57.356 56.287 0.047 0.000 1.042 128 K CB -0.208 32.316 32.500 0.039 0.000 0.949 128 K HN 0.478 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 0.075 0.000 1.012 129 G CA 0.068 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 0.472 120.342 119.800 0.117 0.000 2.376 130 Q HA 0.334 4.674 4.340 -0.000 0.000 0.206 130 Q C 0.962 177.008 176.000 0.075 0.000 0.921 130 Q CA 0.933 56.834 55.803 0.162 0.000 0.911 130 Q CB 0.538 29.462 28.738 0.310 0.000 1.032 130 Q HN 0.619 nan 8.270 nan 0.000 0.510 131 E N 2.299 122.516 120.200 0.028 0.000 2.109 131 E HA 0.047 4.397 4.350 -0.000 0.000 0.278 131 E C -0.830 175.769 176.600 -0.001 0.000 0.954 131 E CA -0.524 55.870 56.400 -0.011 0.000 0.779 131 E CB 0.698 30.369 29.700 -0.048 0.000 1.093 131 E HN 0.186 nan 8.360 nan 0.000 0.401 132 D N 2.323 122.722 120.400 -0.001 0.000 2.511 132 D HA -0.021 4.619 4.640 -0.000 0.000 0.276 132 D C 0.758 177.053 176.300 -0.008 0.000 1.220 132 D CA -0.264 53.736 54.000 -0.000 0.000 1.077 132 D CB 0.809 41.611 40.800 0.003 0.000 1.126 132 D HN 0.421 nan 8.370 nan 0.000 0.583 133 S N -0.803 114.893 115.700 -0.006 0.000 2.603 133 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 133 S C 1.135 175.729 174.600 -0.011 0.000 0.972 133 S CA 0.327 58.523 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 1.752 120.444 118.700 -0.013 0.000 2.494 134 N HA 0.104 4.843 4.740 -0.000 0.000 0.182 134 N C 1.341 176.838 175.510 -0.022 0.000 1.076 134 N CA 0.876 53.916 53.050 -0.016 0.000 0.908 134 N CB -1.142 37.335 38.487 -0.017 0.000 0.967 134 N HN 0.651 nan 8.380 nan 0.000 0.449 135 G N -0.793 107.991 108.800 -0.025 0.000 2.147 135 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 135 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 135 G C -0.484 174.391 174.900 -0.040 0.000 1.005 135 G CA 0.226 45.306 45.100 -0.033 0.000 0.713 135 G HN 0.512 nan 8.290 nan 0.000 0.515 136 C N 0.792 120.069 119.300 -0.039 0.000 2.346 136 C HA 0.609 5.069 4.460 -0.000 0.000 0.326 136 C C 0.639 175.601 174.990 -0.048 0.000 1.224 136 C CA -1.078 57.914 59.018 -0.043 0.000 1.408 136 C CB 0.424 28.139 27.740 -0.041 0.000 2.089 136 C HN 0.428 nan 8.230 nan 0.000 0.456 137 I N 3.871 124.406 120.570 -0.057 0.000 2.322 137 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 137 I C 0.557 176.641 176.117 -0.055 0.000 1.060 137 I CA 0.261 61.515 61.300 -0.078 0.000 1.309 137 I CB 0.194 38.096 38.000 -0.163 0.000 1.415 137 I HN 0.646 nan 8.210 nan 0.000 0.492 138 N N 6.867 125.539 118.700 -0.046 0.000 2.399 138 N HA -0.012 4.728 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 -0.174 52.815 53.050 -0.101 0.000 0.946 138 N CB 0.614 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 2.088 122.470 120.300 0.137 0.000 2.529 139 Y HA 0.224 4.774 4.550 -0.000 0.000 0.290 139 Y C 1.336 177.356 175.900 0.201 0.000 1.177 139 Y CA -0.139 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 0.118 0.000 2.072 140 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 140 E C 2.266 178.884 176.600 0.029 0.000 0.982 140 E CA 0.985 57.449 56.400 0.106 0.000 0.803 140 E CB -0.097 29.609 29.700 0.009 0.000 0.755 140 E HN 0.582 nan 8.360 nan 0.000 0.453 141 A N 0.575 123.382 122.820 -0.023 0.000 2.021 141 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 141 A C 1.828 179.255 177.584 -0.261 0.000 1.163 141 A CA 0.220 52.126 52.037 -0.219 0.000 0.676 141 A CB -0.402 18.518 19.000 -0.132 0.000 0.818 141 A HN 0.301 nan 8.150 nan 0.000 0.453 142 F N 0.714 120.617 119.950 -0.080 0.000 2.146 142 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 142 F C 1.912 177.728 175.800 0.027 0.000 1.096 142 F CA 1.873 59.890 58.000 0.028 0.000 1.275 142 F CB -0.187 38.877 39.000 0.107 0.000 1.008 142 F HN 0.003 nan 8.300 nan 0.000 0.480 143 V N 0.788 120.619 119.914 -0.138 0.000 2.871 143 V HA -0.176 3.944 4.120 -0.000 0.000 0.256 143 V C 2.396 178.395 176.094 -0.159 0.000 1.082 143 V CA 1.668 63.829 62.300 -0.231 0.000 1.105 143 V CB -0.680 31.166 31.823 0.038 0.000 0.713 143 V HN 0.321 nan 8.190 nan 0.000 0.473 144 K N 0.130 120.436 120.400 -0.157 0.000 2.057 144 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 144 K C 2.032 178.559 176.600 -0.122 0.000 1.050 144 K CA 1.761 57.945 56.287 -0.171 0.000 0.935 144 K CB -0.191 32.159 32.500 -0.249 0.000 0.715 144 K HN 0.631 nan 8.250 nan 0.000 0.439 145 H N -0.426 118.599 119.070 -0.075 0.000 2.502 145 H HA 0.024 4.580 4.556 -0.000 0.000 0.283 145 H C 1.745 176.997 175.328 -0.127 0.000 1.015 145 H CA 0.396 56.400 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 0.137 nan 8.280 nan 0.000 0.556 146 I N 0.472 120.960 120.570 -0.137 0.000 2.617 146 I HA -0.145 4.025 4.170 -0.000 0.000 0.256 146 I C 1.488 177.524 176.117 -0.136 0.000 1.167 146 I CA 1.317 62.491 61.300 -0.210 0.000 1.469 146 I CB -0.398 37.328 38.000 -0.456 0.000 1.098 146 I HN 0.398 nan 8.210 nan 0.000 0.436 147 M N -0.567 118.969 119.600 -0.106 0.000 2.505 147 M HA 0.065 4.545 4.480 -0.000 0.000 0.230 147 M C 1.561 177.838 176.300 -0.038 0.000 1.153 147 M CA 0.168 55.430 55.300 -0.062 0.000 0.997 147 M CB -0.015 32.556 32.600 -0.049 0.000 1.606 147 M HN -0.036 nan 8.290 nan 0.000 0.481 148 S N -0.393 115.297 115.700 -0.017 0.000 2.501 148 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 148 S C 0.706 175.306 174.600 -0.000 0.000 0.997 148 S CA -0.053 58.149 58.200 0.004 0.000 0.919 148 S CB 0.406 63.633 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