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 1mvw_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 0.420 177.017 176.600 -0.006 0.000 0.969 4 K CA 0.613 56.909 56.287 0.014 0.000 1.137 4 K CB -2.236 30.279 32.500 0.024 0.000 1.294 4 K HN 1.133 nan 8.250 nan 0.000 0.536 5 A N 1.708 124.536 122.820 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 -0.474 18.522 19.000 -0.006 0.000 0.958 5 A HN 0.465 nan 8.150 nan 0.000 0.535 6 A N 3.571 126.383 122.820 -0.014 0.000 2.539 6 A HA 0.534 4.854 4.320 -0.000 0.000 0.306 6 A C 0.899 178.435 177.584 -0.080 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 3.028 125.755 122.820 -0.155 0.000 2.671 7 A HA 0.386 4.706 4.320 -0.000 0.000 0.306 7 A C 0.304 177.659 177.584 -0.381 0.000 1.473 7 A CA -0.435 51.359 52.037 -0.405 0.000 1.155 7 A CB -0.167 18.317 19.000 -0.861 0.000 1.123 7 A HN 0.688 nan 8.150 nan 0.000 0.545 8 D N 1.229 121.491 120.400 -0.229 0.000 2.363 8 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 8 D C 0.861 177.040 176.300 -0.201 0.000 1.020 8 D CA 0.752 54.664 54.000 -0.147 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 -0.688 119.527 120.400 -0.308 0.000 2.347 9 D HA -0.095 4.545 4.640 -0.000 0.000 0.215 9 D C 1.352 177.511 176.300 -0.235 0.000 0.976 9 D CA 0.304 54.144 54.000 -0.267 0.000 0.884 9 D CB -0.009 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 0.794 120.586 119.950 -0.264 0.000 2.325 10 F HA 0.122 4.649 4.527 -0.000 0.000 0.299 10 F C 2.312 177.543 175.800 -0.950 0.000 1.090 10 F CA 0.589 58.267 58.000 -0.537 0.000 1.392 10 F CB -0.479 38.292 39.000 -0.382 0.000 1.053 10 F HN 0.012 nan 8.300 nan 0.000 0.521 11 K N 0.740 120.968 120.400 -0.287 0.000 2.243 11 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 11 K C 1.526 178.012 176.600 -0.189 0.000 1.051 11 K CA 1.014 57.157 56.287 -0.239 0.000 0.970 11 K CB 0.030 32.363 32.500 -0.277 0.000 0.755 11 K HN 0.241 nan 8.250 nan 0.000 0.465 12 E N -0.068 120.017 120.200 -0.191 0.000 2.216 12 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 12 E C 1.685 178.199 176.600 -0.144 0.000 0.988 12 E CA 0.690 57.005 56.400 -0.142 0.000 0.834 12 E CB 0.146 29.765 29.700 -0.136 0.000 0.772 12 E HN 0.361 nan 8.360 nan 0.000 0.479 13 A N 0.404 123.111 122.820 -0.189 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 0.011 0.000 1.156 13 A CA 0.384 52.320 52.037 -0.169 0.000 0.683 13 A CB -0.515 18.440 19.000 -0.075 0.000 0.808 13 A HN 0.193 nan 8.150 nan 0.000 0.455 14 F N -0.285 119.699 119.950 0.056 0.000 2.325 14 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 14 F C 1.725 177.562 175.800 0.062 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 -0.186 121.123 121.223 0.144 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 0.472 55.343 54.840 0.052 0.000 0.850 15 L CB -0.245 41.811 42.059 -0.006 0.000 0.966 15 L HN 0.250 nan 8.230 nan 0.000 0.454 16 L N -2.041 119.108 121.223 -0.124 0.000 2.477 16 L HA 0.053 4.393 4.340 -0.000 0.000 0.220 16 L C 1.616 178.308 176.870 -0.296 0.000 1.106 16 L CA 0.554 55.227 54.840 -0.279 0.000 0.851 16 L CB -0.005 41.756 42.059 -0.497 0.000 0.994 16 L HN 0.173 nan 8.230 nan 0.000 0.462 17 F N -1.172 118.842 119.950 0.106 0.000 2.720 17 F HA 0.109 4.636 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 -0.572 57.498 58.000 0.116 0.000 1.291 17 F CB 0.497 39.598 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 1.020 177.384 176.300 0.108 0.000 1.190 18 D CA -0.040 54.060 54.000 0.167 0.000 0.867 18 D CB 0.727 41.614 40.800 0.145 0.000 1.050 18 D HN 0.139 nan 8.370 nan 0.000 0.491 19 R N 1.543 122.103 120.500 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 1.208 57.350 56.100 0.070 0.000 1.010 19 R CB 0.032 30.374 30.300 0.069 0.000 0.900 19 R HN 0.489 nan 8.270 nan 0.000 0.469 20 T N -3.899 110.686 114.554 0.051 0.000 3.022 20 T HA 0.174 4.524 4.350 -0.000 0.000 0.250 20 T C 1.500 176.221 174.700 0.034 0.000 1.060 20 T CA 0.476 62.599 62.100 0.038 0.000 1.013 20 T CB 0.733 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 2.873 111.697 108.800 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 0.538 175.456 174.900 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 -0.468 119.954 120.400 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 0.832 54.853 54.000 0.035 0.000 0.866 22 D CB -0.512 40.307 40.800 0.033 0.000 0.913 22 D HN 1.709 nan 8.370 nan 0.000 0.523 23 A N -0.444 122.409 122.820 0.055 0.000 3.095 23 A HA -0.209 4.111 4.320 -0.000 0.000 0.248 23 A C -0.051 177.587 177.584 0.090 0.000 1.369 23 A CA 0.754 52.833 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 -0.690 119.760 120.400 0.083 0.000 2.371 24 K HA 0.822 5.142 4.320 -0.000 0.000 0.251 24 K C -0.667 175.987 176.600 0.089 0.000 0.934 24 K CA -0.623 55.712 56.287 0.080 0.000 0.798 24 K CB 2.282 34.815 32.500 0.055 0.000 1.204 24 K HN 0.353 nan 8.250 nan 0.000 0.427 25 I N 2.222 122.848 120.570 0.093 0.000 2.447 25 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 25 I C 0.539 176.671 176.117 0.023 0.000 1.023 25 I CA -0.782 60.584 61.300 0.111 0.000 1.083 25 I CB 2.129 40.272 38.000 0.237 0.000 1.245 25 I HN 0.736 nan 8.210 nan 0.000 0.434 26 T N 2.384 116.944 114.554 0.011 0.000 2.855 26 T HA 0.150 4.500 4.350 -0.000 0.000 0.314 26 T C 1.264 175.904 174.700 -0.100 0.000 1.077 26 T CA 0.039 62.117 62.100 -0.036 0.000 1.095 26 T CB 1.393 70.250 68.868 -0.017 0.000 0.987 26 T HN 0.696 nan 8.240 nan 0.000 0.546 27 A N 1.638 124.386 122.820 -0.119 0.000 2.067 27 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 27 A C 2.549 180.044 177.584 -0.148 0.000 1.158 27 A CA 1.440 53.374 52.037 -0.171 0.000 0.661 27 A CB -1.156 17.763 19.000 -0.135 0.000 0.801 27 A HN 1.175 nan 8.150 nan 0.000 0.452 28 S N -0.891 114.751 115.700 -0.096 0.000 2.522 28 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 28 S C 1.549 176.103 174.600 -0.075 0.000 0.986 28 S CA 0.895 59.050 58.200 -0.076 0.000 0.929 28 S CB -0.226 62.946 63.200 -0.046 0.000 0.769 28 S HN 0.705 nan 8.310 nan 0.000 0.529 29 Q N 0.381 120.134 119.800 -0.079 0.000 2.408 29 Q HA 0.235 4.575 4.340 -0.000 0.000 0.205 29 Q C 1.743 177.693 176.000 -0.082 0.000 0.919 29 Q CA 0.310 56.076 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 0.452 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 2.138 178.156 176.094 -0.126 0.000 1.067 30 V CA 1.975 64.080 62.300 -0.326 0.000 1.081 30 V CB -0.863 30.545 31.823 -0.691 0.000 0.686 30 V HN 0.492 nan 8.190 nan 0.000 0.468 31 G N -0.027 108.705 108.800 -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 1.217 176.088 174.900 -0.048 0.000 1.171 31 G CA 0.987 46.046 45.100 -0.069 0.000 0.775 31 G HN 0.516 nan 8.290 nan 0.000 0.543 32 D N 0.359 120.716 120.400 -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 -0.155 0.000 0.962 32 D CA 0.316 54.257 54.000 -0.099 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 0.799 121.287 120.570 -0.137 0.000 2.876 33 I HA -0.042 4.127 4.170 -0.000 0.000 0.264 33 I C 2.320 178.479 176.117 0.070 0.000 1.204 33 I CA 0.180 61.388 61.300 -0.153 0.000 1.485 33 I CB 0.028 38.037 38.000 0.015 0.000 1.103 33 I HN -0.122 nan 8.210 nan 0.000 0.446 34 A N 1.148 124.041 122.820 0.121 0.000 1.968 34 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 34 A C 2.362 179.959 177.584 0.022 0.000 1.169 34 A CA 1.005 53.097 52.037 0.092 0.000 0.638 34 A CB -0.341 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 -0.500 120.003 120.500 0.005 0.000 2.115 35 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 35 R C 2.158 178.468 176.300 0.018 0.000 1.100 35 R CA 1.033 57.134 56.100 0.001 0.000 0.980 35 R CB -0.306 29.987 30.300 -0.013 0.000 0.875 35 R HN 0.463 nan 8.270 nan 0.000 0.445 36 A N 0.561 123.393 122.820 0.020 0.000 2.206 36 A HA 0.048 4.368 4.320 -0.000 0.000 0.211 36 A C 1.725 179.383 177.584 0.123 0.000 1.158 36 A CA 0.608 52.699 52.037 0.091 0.000 0.761 36 A CB -0.058 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 -1.484 119.778 121.223 0.066 0.000 2.607 37 L HA 0.284 4.624 4.340 -0.000 0.000 0.228 37 L C 1.277 178.179 176.870 0.053 0.000 1.123 37 L CA 0.574 55.440 54.840 0.044 0.000 0.890 37 L CB 0.208 42.153 42.059 -0.190 0.000 1.103 37 L HN 0.508 nan 8.230 nan 0.000 0.468 38 G N 0.111 108.937 108.800 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 -0.596 44.534 45.100 0.050 0.000 0.732 38 G HN 0.179 nan 8.290 nan 0.000 0.494 39 Q N -0.030 119.778 119.800 0.013 0.000 2.305 39 Q HA 0.392 4.732 4.340 -0.000 0.000 0.271 39 Q C -0.757 175.250 176.000 0.011 0.000 1.046 39 Q CA -0.714 55.095 55.803 0.010 0.000 0.798 39 Q CB 1.567 30.301 28.738 -0.006 0.000 1.286 39 Q HN 0.273 nan 8.270 nan 0.000 0.435 40 N N 2.884 121.594 118.700 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 51.961 53.050 0.011 0.000 0.986 40 N CB 0.839 39.335 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 -0.229 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 -0.542 114.010 114.554 -0.003 0.000 2.855 42 T HA 0.065 4.415 4.350 -0.000 0.000 0.314 42 T C 1.103 175.792 174.700 -0.017 0.000 1.077 42 T CA -0.142 61.953 62.100 -0.009 0.000 1.095 42 T CB -0.062 68.804 68.868 -0.003 0.000 0.987 42 T HN 0.290 nan 8.240 nan 0.000 0.546 43 N N 0.902 119.590 118.700 -0.020 0.000 2.309 43 N HA 0.025 4.765 4.740 -0.000 0.000 0.182 43 N C 2.103 177.597 175.510 -0.026 0.000 1.018 43 N CA 0.808 53.842 53.050 -0.026 0.000 0.876 43 N CB -0.221 38.251 38.487 -0.025 0.000 0.972 43 N HN 0.790 nan 8.380 nan 0.000 0.434 44 A N 0.833 123.641 122.820 -0.020 0.000 2.014 44 A HA -0.129 4.191 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 0.964 52.990 52.037 -0.020 0.000 0.652 44 A CB -0.256 18.735 19.000 -0.015 0.000 0.808 44 A HN 0.341 nan 8.150 nan 0.000 0.449 45 E N -0.006 120.182 120.200 -0.020 0.000 2.112 45 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 45 E C 1.737 178.319 176.600 -0.030 0.000 0.979 45 E CA 0.888 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 1.213 121.762 120.570 -0.036 0.000 2.439 46 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 46 I C 2.306 178.389 176.117 -0.057 0.000 1.139 46 I CA 0.718 61.987 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 0.145 nan 8.210 nan 0.000 0.427 47 N N 0.991 119.664 118.700 -0.045 0.000 2.135 47 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 47 N C 1.834 177.320 175.510 -0.040 0.000 1.027 47 N CA 1.282 54.306 53.050 -0.043 0.000 0.849 47 N CB 0.119 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 0.939 121.318 120.400 -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 0.901 57.170 56.287 -0.030 0.000 0.930 48 K CB -0.859 31.626 32.500 -0.024 0.000 0.714 48 K HN 0.298 nan 8.250 nan 0.000 0.438 49 I N 1.119 121.667 120.570 -0.037 0.000 2.145 49 I HA -0.356 3.814 4.170 -0.000 0.000 0.244 49 I C 2.228 178.315 176.117 -0.050 0.000 1.075 49 I CA 1.270 62.545 61.300 -0.041 0.000 1.332 49 I CB -0.436 37.536 38.000 -0.046 0.000 1.033 49 I HN 0.075 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 2.753 179.591 176.870 -0.053 0.000 1.072 50 L CA 1.962 56.762 54.840 -0.067 0.000 0.758 50 L CB -1.441 40.573 42.059 -0.074 0.000 0.889 50 L HN 0.345 nan 8.230 nan 0.000 0.433 51 G N -0.376 108.398 108.800 -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 0.614 45.693 45.100 -0.035 0.000 0.769 51 G HN 0.338 nan 8.290 nan 0.000 0.547 52 N N 1.342 120.023 118.700 -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 1.377 54.411 53.050 -0.027 0.000 0.861 52 N CB -1.245 37.226 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 0.290 63.370 63.100 -0.034 0.000 0.842 53 P CB -0.456 31.218 31.700 -0.042 0.000 1.513 54 S N -1.572 114.111 115.700 -0.029 0.000 3.549 54 S HA -0.257 4.213 4.470 -0.000 0.000 0.366 54 S C -0.008 174.573 174.600 -0.032 0.000 1.012 54 S CA 0.802 58.985 58.200 -0.027 0.000 1.141 54 S CB -2.668 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 0.971 121.348 120.400 -0.039 0.000 2.265 55 K HA 0.393 4.713 4.320 -0.000 0.000 0.267 55 K C -0.213 176.359 176.600 -0.045 0.000 0.994 55 K CA -0.421 55.838 56.287 -0.046 0.000 0.860 55 K CB 1.123 33.587 32.500 -0.060 0.000 1.099 55 K HN 0.497 nan 8.250 nan 0.000 0.448 56 E N 2.475 122.650 120.200 -0.041 0.000 2.115 56 E HA 0.059 4.409 4.350 -0.000 0.000 0.282 56 E C -0.223 176.352 176.600 -0.042 0.000 0.987 56 E CA -0.219 56.158 56.400 -0.037 0.000 0.797 56 E CB 1.246 30.929 29.700 -0.029 0.000 1.086 56 E HN 0.494 nan 8.360 nan 0.000 0.397 57 E N 2.472 122.646 120.200 -0.044 0.000 2.476 57 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 57 E C 0.902 177.480 176.600 -0.037 0.000 1.064 57 E CA 0.180 56.551 56.400 -0.048 0.000 0.866 57 E CB 0.275 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 0.155 119.737 119.600 -0.030 0.000 2.486 58 M HA 0.100 4.580 4.480 -0.000 0.000 0.264 58 M C 0.555 176.843 176.300 -0.021 0.000 1.125 58 M CA 0.656 55.942 55.300 -0.024 0.000 1.144 58 M CB -0.258 32.329 32.600 -0.021 0.000 1.353 58 M HN -0.041 nan 8.290 nan 0.000 0.466 59 N N 0.486 119.173 118.700 -0.022 0.000 2.459 59 N HA 0.467 5.207 4.740 -0.000 0.000 0.288 59 N C -0.471 175.026 175.510 -0.021 0.000 1.186 59 N CA -0.250 52.789 53.050 -0.019 0.000 0.917 59 N CB 1.219 39.696 38.487 -0.018 0.000 1.219 59 N HN 0.036 nan 8.380 nan 0.000 0.525 60 A N 0.275 123.085 122.820 -0.016 0.000 2.587 60 A HA 0.405 4.725 4.320 -0.000 0.000 0.233 60 A C 0.036 177.607 177.584 -0.021 0.000 1.049 60 A CA 0.369 52.397 52.037 -0.016 0.000 0.754 60 A CB -0.294 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 0.832 123.638 122.820 -0.024 0.000 2.539 61 A HA 0.879 5.199 4.320 -0.000 0.000 0.296 61 A C -0.155 177.414 177.584 -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 0.653 123.457 122.820 -0.026 0.000 2.486 62 A HA 0.969 5.289 4.320 -0.000 0.000 0.289 62 A C -0.833 176.739 177.584 -0.022 0.000 1.176 62 A CA -0.588 51.441 52.037 -0.012 0.000 0.757 62 A CB 1.040 20.040 19.000 -0.001 0.000 1.337 62 A HN 0.972 nan 8.150 nan 0.000 0.423 63 I N -0.578 119.993 120.570 0.000 0.000 3.093 63 I HA 0.466 4.636 4.170 -0.000 0.000 0.308 63 I C -0.515 175.629 176.117 0.044 0.000 1.303 63 I CA -0.537 60.762 61.300 -0.002 0.000 0.975 63 I CB 2.743 40.705 38.000 -0.063 0.000 1.286 63 I HN 0.858 nan 8.210 nan 0.000 0.459 64 T N -1.068 113.516 114.554 0.050 0.000 2.876 64 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 64 T C 0.429 175.207 174.700 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 1.905 121.869 119.950 0.023 0.000 2.250 65 F HA -0.007 4.520 4.527 -0.000 0.000 0.301 65 F C 1.823 177.674 175.800 0.085 0.000 1.077 65 F CA 1.366 59.386 58.000 0.033 0.000 1.348 65 F CB 0.010 39.072 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 -0.099 4.251 4.350 -0.000 0.000 0.196 66 E C 1.545 178.082 176.600 -0.105 0.000 1.047 66 E CA 0.965 57.291 56.400 -0.123 0.000 0.869 66 E CB -0.069 29.635 29.700 0.007 0.000 0.836 66 E HN 0.621 nan 8.360 nan 0.000 0.520 67 E N -1.214 118.945 120.200 -0.068 0.000 2.372 67 E HA 0.054 4.404 4.350 -0.000 0.000 0.201 67 E C 1.003 177.580 176.600 -0.039 0.000 0.938 67 E CA -0.123 56.242 56.400 -0.060 0.000 0.944 67 E CB 0.063 29.727 29.700 -0.060 0.000 0.937 67 E HN 0.123 nan 8.360 nan 0.000 0.495 68 F N 1.523 121.340 119.950 -0.222 0.000 2.234 68 F HA 0.010 4.537 4.527 -0.000 0.000 0.296 68 F C 1.894 177.591 175.800 -0.171 0.000 1.089 68 F CA 0.384 58.238 58.000 -0.244 0.000 1.343 68 F CB -0.148 38.578 39.000 -0.458 0.000 1.040 68 F HN -0.003 nan 8.300 nan 0.000 0.498 69 L N 1.814 123.021 121.223 -0.026 0.000 1.976 69 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 69 L C -0.773 176.087 176.870 -0.015 0.000 1.071 69 L CA 2.253 57.045 54.840 -0.079 0.000 0.746 69 L CB -2.000 39.809 42.059 -0.417 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 1.563 64.651 63.100 -0.020 0.000 0.787 70 P CB -0.173 31.508 31.700 -0.033 0.000 0.788 71 M N -1.646 117.962 119.600 0.013 0.000 2.349 71 M HA -0.033 4.447 4.480 -0.000 0.000 0.266 71 M C 1.882 178.205 176.300 0.039 0.000 1.076 71 M CA 1.067 56.367 55.300 0.001 0.000 1.126 71 M CB -0.570 31.994 32.600 -0.059 0.000 1.392 71 M HN -0.062 nan 8.290 nan 0.000 0.440 72 L N 0.461 121.744 121.223 0.099 0.000 2.240 72 L HA -0.106 4.233 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 1.775 56.649 54.840 0.057 0.000 0.793 72 L CB -0.295 41.785 42.059 0.034 0.000 0.927 72 L HN 0.262 nan 8.230 nan 0.000 0.446 73 Q N -1.020 118.785 119.800 0.008 0.000 2.389 73 Q HA 0.087 4.427 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 0.858 56.667 55.803 0.010 0.000 0.908 73 Q CB -0.056 28.693 28.738 0.019 0.000 1.002 73 Q HN 0.624 nan 8.270 nan 0.000 0.493 74 A N 0.561 123.383 122.820 0.004 0.000 2.081 74 A HA 0.201 4.521 4.320 -0.000 0.000 0.214 74 A C 2.065 179.649 177.584 -0.000 0.000 1.158 74 A CA 0.950 52.986 52.037 -0.000 0.000 0.724 74 A CB -0.109 18.886 19.000 -0.008 0.000 0.826 74 A HN 0.310 nan 8.150 nan 0.000 0.463 75 A N -0.488 122.332 122.820 0.000 0.000 2.132 75 A HA 0.462 4.782 4.320 -0.000 0.000 0.213 75 A C 2.146 179.733 177.584 0.005 0.000 1.154 75 A CA 1.108 53.146 52.037 0.001 0.000 0.753 75 A CB -0.487 18.514 19.000 0.001 0.000 0.826 75 A HN 0.842 nan 8.150 nan 0.000 0.469 76 A N 0.418 123.241 122.820 0.005 0.000 2.168 76 A HA -0.061 4.259 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 1.085 53.129 52.037 0.012 0.000 0.716 76 A CB -0.406 18.602 19.000 0.014 0.000 0.794 76 A HN 0.541 nan 8.150 nan 0.000 0.465 77 N N 0.691 119.401 118.700 0.017 0.000 2.446 77 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 77 N C 0.305 175.825 175.510 0.017 0.000 1.054 77 N CA 0.514 53.574 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 1.366 120.077 118.700 0.017 0.000 2.383 78 N HA -0.030 4.709 4.740 -0.000 0.000 0.192 78 N C 1.314 176.842 175.510 0.030 0.000 1.141 78 N CA 0.204 53.266 53.050 0.020 0.000 0.851 78 N CB 0.193 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 0.022 120.442 120.400 0.033 0.000 2.504 79 K HA 0.033 4.353 4.320 -0.000 0.000 0.195 79 K C 0.041 176.670 176.600 0.049 0.000 1.036 79 K CA 0.728 57.043 56.287 0.046 0.000 0.984 79 K CB 0.215 32.742 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 -0.111 4.529 4.640 -0.000 0.000 0.226 80 D C 1.465 177.776 176.300 0.017 0.000 1.020 80 D CA 0.667 54.682 54.000 0.026 0.000 0.892 80 D CB 0.268 41.078 40.800 0.016 0.000 0.900 80 D HN 0.462 nan 8.370 nan 0.000 0.531 81 Q N 0.417 120.235 119.800 0.030 0.000 2.425 81 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 81 Q C 0.810 176.840 176.000 0.049 0.000 0.933 81 Q CA 0.091 55.910 55.803 0.026 0.000 0.939 81 Q CB 0.251 29.015 28.738 0.043 0.000 1.044 81 Q HN 0.066 nan 8.270 nan 0.000 0.513 82 G N 1.180 110.035 108.800 0.092 0.000 3.343 82 G HA2 0.074 4.034 3.960 -0.000 0.000 0.264 82 G HA3 0.074 4.034 3.960 -0.000 0.000 0.264 82 G C -0.521 174.417 174.900 0.064 0.000 0.884 82 G CA -0.183 45.037 45.100 0.200 0.000 1.916 82 G HN 0.111 nan 8.290 nan 0.000 0.618 83 T N 0.712 115.110 114.554 -0.260 0.000 2.744 83 T HA 0.331 4.680 4.350 -0.000 0.000 0.291 83 T C 1.202 175.489 174.700 -0.689 0.000 0.957 83 T CA -0.844 61.056 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 3.218 122.979 119.950 -0.315 0.000 2.748 84 F HA 0.352 4.879 4.527 -0.000 0.000 0.299 84 F C 1.606 177.332 175.800 -0.123 0.000 1.154 84 F CA 0.012 57.943 58.000 -0.115 0.000 1.446 84 F CB -0.470 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 1.284 121.067 120.200 -0.695 0.000 2.107 85 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 85 E C 1.289 177.720 176.600 -0.282 0.000 0.982 85 E CA 1.665 57.757 56.400 -0.513 0.000 0.809 85 E CB -0.333 29.076 29.700 -0.484 0.000 0.756 85 E HN 0.526 nan 8.360 nan 0.000 0.459 86 D N -1.113 119.067 120.400 -0.365 0.000 2.317 86 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 86 D C 1.093 177.329 176.300 -0.106 0.000 0.966 86 D CA 0.482 54.328 54.000 -0.257 0.000 0.876 86 D CB 0.004 40.609 40.800 -0.324 0.000 0.927 86 D HN 0.206 nan 8.370 nan 0.000 0.519 87 F N -0.086 119.854 119.950 -0.018 0.000 2.234 87 F HA -0.062 4.465 4.527 -0.000 0.000 0.296 87 F C 2.131 177.924 175.800 -0.011 0.000 1.089 87 F CA 0.161 58.158 58.000 -0.006 0.000 1.343 87 F CB 0.022 39.042 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 2.719 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 1.474 63.867 62.300 0.156 0.000 1.086 88 V CB -0.433 31.520 31.823 0.217 0.000 0.700 88 V HN 0.290 nan 8.190 nan 0.000 0.467 89 E N 0.575 120.792 120.200 0.027 0.000 2.285 89 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 89 E C 2.301 178.896 176.600 -0.009 0.000 0.997 89 E CA 0.834 57.239 56.400 0.008 0.000 0.845 89 E CB -0.281 29.406 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 0.411 45.492 45.100 -0.032 0.000 0.775 90 G HN 0.106 nan 8.290 nan 0.000 0.543 91 L N -0.179 120.920 121.223 -0.207 0.000 2.395 91 L HA 0.148 4.487 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 0.365 54.934 54.840 -0.451 0.000 0.826 91 L CB -0.112 41.395 42.059 -0.920 0.000 0.941 91 L HN 0.113 nan 8.230 nan 0.000 0.451 92 R N 0.101 120.489 120.500 -0.187 0.000 2.193 92 R HA -0.031 4.309 4.340 -0.000 0.000 0.213 92 R C 1.626 177.999 176.300 0.123 0.000 1.055 92 R CA 0.951 57.131 56.100 0.133 0.000 0.995 92 R CB -0.311 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 0.472 120.436 119.914 0.083 0.000 3.541 93 V HA 0.042 4.162 4.120 -0.000 0.000 0.267 93 V C 1.379 177.574 176.094 0.168 0.000 1.213 93 V CA 0.802 63.162 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 1.769 121.706 119.950 -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 -0.230 120.191 120.400 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 0.035 0.000 1.204 95 D CA -1.045 52.933 54.000 -0.036 0.000 0.873 95 D CB 1.138 41.942 40.800 0.006 0.000 1.645 95 D HN -0.124 nan 8.370 nan 0.000 0.502 96 K N 0.763 121.161 120.400 -0.005 0.000 2.188 96 K HA 0.390 4.710 4.320 -0.000 0.000 0.246 96 K C -0.114 176.498 176.600 0.021 0.000 1.026 96 K CA -0.406 55.887 56.287 0.010 0.000 0.871 96 K CB 0.076 32.571 32.500 -0.009 0.000 1.042 96 K HN 0.627 nan 8.250 nan 0.000 0.509 97 E N -2.161 118.050 120.200 0.017 0.000 8.964 97 E HA -0.156 4.194 4.350 -0.000 0.000 0.468 97 E C -0.221 176.394 176.600 0.025 0.000 1.286 97 E CA 0.791 57.199 56.400 0.014 0.000 2.235 97 E CB -0.663 29.038 29.700 0.002 0.000 1.018 97 E HN 0.900 nan 8.360 nan 0.000 0.273 98 G N 2.062 110.871 108.800 0.016 0.000 3.636 98 G HA2 0.262 4.222 3.960 -0.000 0.000 0.260 98 G HA3 0.262 4.222 3.960 -0.000 0.000 0.260 98 G C -0.281 174.620 174.900 0.002 0.000 1.014 98 G CA 0.183 45.294 45.100 0.019 0.000 1.797 98 G HN 0.347 nan 8.290 nan 0.000 0.637 99 N N 0.221 118.916 118.700 -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 -0.131 0.000 1.096 99 N CA -0.527 52.487 53.050 -0.058 0.000 0.954 99 N CB 1.697 40.150 38.487 -0.056 0.000 1.676 99 N HN 0.112 nan 8.380 nan 0.000 0.490 100 G N 1.805 110.428 108.800 -0.294 0.000 2.985 100 G HA2 0.273 4.233 3.960 -0.000 0.000 0.282 100 G HA3 0.273 4.233 3.960 -0.000 0.000 0.282 100 G C -0.193 174.132 174.900 -0.959 0.000 0.791 100 G CA 0.175 44.742 45.100 -0.890 0.000 1.934 100 G HN 0.492 nan 8.290 nan 0.000 0.563 101 T N -1.326 112.979 114.554 -0.415 0.000 2.890 101 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 101 T C -0.426 174.320 174.700 0.076 0.000 0.993 101 T CA -0.721 61.286 62.100 -0.155 0.000 0.979 101 T CB 1.871 70.675 68.868 -0.105 0.000 0.967 101 T HN 0.059 nan 8.240 nan 0.000 0.441 102 V N 5.047 125.067 119.914 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 -0.866 61.511 62.300 0.129 0.000 0.952 102 V CB 1.062 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 3.322 122.890 119.600 -0.054 0.000 2.239 103 M HA 0.171 4.651 4.480 -0.000 0.000 0.348 103 M C 1.684 177.949 176.300 -0.058 0.000 1.239 103 M CA 0.626 55.889 55.300 -0.061 0.000 1.114 103 M CB 0.405 32.959 32.600 -0.076 0.000 1.641 103 M HN 0.889 nan 8.290 nan 0.000 0.453 104 G N 2.240 111.000 108.800 -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 1.379 176.202 174.900 -0.128 0.000 1.210 104 G CA 1.349 46.396 45.100 -0.089 0.000 0.783 104 G HN 0.879 nan 8.290 nan 0.000 0.609 105 A N 0.120 122.844 122.820 -0.160 0.000 2.172 105 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 105 A C 2.144 179.545 177.584 -0.306 0.000 1.154 105 A CA 1.774 53.602 52.037 -0.347 0.000 0.701 105 A CB -0.258 18.589 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 0.910 57.373 56.400 0.106 0.000 0.803 106 E CB -0.145 29.562 29.700 0.011 0.000 0.755 106 E HN 0.630 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 0.720 55.621 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 -1.326 119.124 120.500 -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 -0.440 29.748 30.300 -0.186 0.000 0.869 108 R HN 0.559 nan 8.270 nan 0.000 0.440 109 H N -0.617 118.480 119.070 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 0.723 120.724 119.914 0.145 0.000 2.548 110 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 110 V C 2.051 178.148 176.094 0.005 0.000 1.055 110 V CA 1.023 63.352 62.300 0.049 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 0.272 121.504 121.223 0.014 0.000 2.313 111 L HA 0.183 4.523 4.340 -0.000 0.000 0.214 111 L C 2.200 179.083 176.870 0.023 0.000 1.119 111 L CA 1.845 56.690 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 0.205 nan 8.230 nan 0.000 0.449 112 A N -1.767 121.081 122.820 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 1.244 53.308 52.037 0.046 0.000 0.698 112 A CB -0.537 18.507 19.000 0.073 0.000 0.842 112 A HN 0.474 nan 8.150 nan 0.000 0.458 113 T N -3.356 111.221 114.554 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 0.024 0.000 1.049 113 T HN 0.100 nan 8.240 nan 0.000 0.522 114 L N 2.308 123.534 121.223 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 0.020 54.856 54.840 -0.007 0.000 0.848 114 L CB 0.640 42.687 42.059 -0.019 0.000 1.226 114 L HN 0.578 nan 8.230 nan 0.000 0.429 115 G N 3.393 112.187 108.800 -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 -0.128 174.766 174.900 -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 2.371 122.563 120.200 -0.013 0.000 2.129 116 E HA 0.301 4.651 4.350 -0.000 0.000 0.283 116 E C -0.118 176.477 176.600 -0.009 0.000 1.080 116 E CA -0.461 55.932 56.400 -0.012 0.000 0.867 116 E CB 0.657 30.348 29.700 -0.015 0.000 1.056 116 E HN 0.226 nan 8.360 nan 0.000 0.404 117 K N 3.773 124.171 120.400 -0.005 0.000 2.395 117 K HA 0.064 4.384 4.320 -0.000 0.000 0.283 117 K C 0.061 176.662 176.600 0.002 0.000 1.068 117 K CA 0.335 56.623 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 2.054 121.658 119.600 0.007 0.000 2.264 118 M HA 0.090 4.570 4.480 -0.000 0.000 0.352 118 M C 0.872 177.183 176.300 0.019 0.000 1.173 118 M CA -0.666 54.641 55.300 0.011 0.000 1.075 118 M CB 0.893 33.501 32.600 0.013 0.000 1.621 118 M HN 0.590 nan 8.290 nan 0.000 0.457 119 T N -0.961 113.603 114.554 0.018 0.000 2.855 119 T HA 0.057 4.407 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 -0.152 61.961 62.100 0.022 0.000 1.095 119 T CB 0.969 69.848 68.868 0.018 0.000 0.987 119 T HN 0.698 nan 8.240 nan 0.000 0.546 120 E N 0.173 120.394 120.200 0.034 0.000 2.347 120 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 120 E C 1.939 178.559 176.600 0.033 0.000 1.008 120 E CA 1.119 57.543 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 0.310 120.527 120.200 0.028 0.000 2.072 121 E HA -0.201 4.149 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 1.173 57.589 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 -0.152 120.065 120.200 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 29.982 29.700 0.026 0.000 0.758 122 E HN 0.143 nan 8.360 nan 0.000 0.467 123 V N 1.448 121.386 119.914 0.040 0.000 2.427 123 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 123 V C 1.850 177.969 176.094 0.041 0.000 1.051 123 V CA 1.742 64.069 62.300 0.045 0.000 1.048 123 V CB -0.366 31.478 31.823 0.035 0.000 0.666 123 V HN 0.220 nan 8.190 nan 0.000 0.456 124 E N -0.029 120.191 120.200 0.033 0.000 2.208 124 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 124 E C 2.074 178.697 176.600 0.038 0.000 0.988 124 E CA 0.951 57.367 56.400 0.027 0.000 0.828 124 E CB -0.052 29.661 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 1.560 178.203 176.600 0.071 0.000 1.010 125 E CA 0.392 56.820 56.400 0.048 0.000 0.856 125 E CB 0.221 29.945 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 0.098 0.000 2.585 126 L HA 0.107 4.447 4.340 -0.000 0.000 0.226 126 L C 1.584 178.607 176.870 0.256 0.000 1.113 126 L CA 0.025 54.967 54.840 0.171 0.000 0.876 126 L CB 0.214 42.387 42.059 0.190 0.000 1.072 126 L HN 0.190 nan 8.230 nan 0.000 0.468 127 M N -0.920 118.761 119.600 0.135 0.000 2.367 127 M HA 0.106 4.586 4.480 -0.000 0.000 0.256 127 M C 0.814 177.153 176.300 0.066 0.000 1.091 127 M CA 0.279 55.623 55.300 0.072 0.000 1.049 127 M CB -0.401 32.183 32.600 -0.027 0.000 1.406 127 M HN -0.032 nan 8.290 nan 0.000 0.498 128 K N 1.720 122.160 120.400 0.066 0.000 2.315 128 K HA 0.265 4.585 4.320 -0.000 0.000 0.281 128 K C 0.923 177.555 176.600 0.053 0.000 1.086 128 K CA 1.041 57.356 56.287 0.046 0.000 1.042 128 K CB -0.210 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 3.525 112.353 108.800 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 0.066 45.194 45.100 0.046 0.000 0.651 129 G HN 0.599 nan 8.290 nan 0.000 0.494 130 Q N 0.470 120.340 119.800 0.117 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 0.929 56.829 55.803 0.162 0.000 0.911 130 Q CB 0.542 29.466 28.738 0.310 0.000 1.032 130 Q HN 0.619 nan 8.270 nan 0.000 0.510 131 E N 2.298 122.515 120.200 0.028 0.000 2.109 131 E HA 0.047 4.397 4.350 -0.000 0.000 0.278 131 E C -0.831 175.769 176.600 -0.001 0.000 0.954 131 E CA -0.523 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 2.321 122.720 120.400 -0.001 0.000 2.511 132 D HA -0.021 4.619 4.640 -0.000 0.000 0.276 132 D C 0.756 177.051 176.300 -0.008 0.000 1.220 132 D CA -0.265 53.735 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 -0.807 114.889 115.700 -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 58.516 58.200 -0.008 0.000 0.935 133 S CB -0.801 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 1.751 120.443 118.700 -0.013 0.000 2.494 134 N HA 0.104 4.844 4.740 -0.000 0.000 0.182 134 N C 1.340 176.837 175.510 -0.022 0.000 1.076 134 N CA 0.874 53.914 53.050 -0.016 0.000 0.908 134 N CB -1.140 37.336 38.487 -0.017 0.000 0.967 134 N HN 0.650 nan 8.380 nan 0.000 0.449 135 G N -0.790 107.995 108.800 -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 -0.485 174.391 174.900 -0.040 0.000 1.005 135 G CA 0.227 45.307 45.100 -0.033 0.000 0.713 135 G HN 0.512 nan 8.290 nan 0.000 0.515 136 C N 0.787 120.064 119.300 -0.039 0.000 2.346 136 C HA 0.608 5.068 4.460 -0.000 0.000 0.326 136 C C 0.639 175.600 174.990 -0.048 0.000 1.224 136 C CA -1.078 57.915 59.018 -0.043 0.000 1.408 136 C CB 0.427 28.143 27.740 -0.041 0.000 2.089 136 C HN 0.429 nan 8.230 nan 0.000 0.456 137 I N 3.873 124.409 120.570 -0.057 0.000 2.322 137 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 137 I C 0.558 176.642 176.117 -0.055 0.000 1.060 137 I CA 0.263 61.516 61.300 -0.078 0.000 1.309 137 I CB 0.193 38.096 38.000 -0.162 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 -0.047 0.000 2.399 138 N HA -0.012 4.728 4.740 -0.000 0.000 0.259 138 N C 0.504 176.029 175.510 0.025 0.000 1.160 138 N CA -0.175 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 2.088 122.471 120.300 0.137 0.000 2.529 139 Y HA 0.224 4.774 4.550 -0.000 0.000 0.290 139 Y C 1.337 177.357 175.900 0.201 0.000 1.177 139 Y CA -0.139 58.128 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 0.436 nan 8.280 nan 0.000 0.522 140 E N 1.400 121.671 120.200 0.118 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 0.988 57.452 56.400 0.106 0.000 0.803 140 E CB -0.097 29.608 29.700 0.009 0.000 0.755 140 E HN 0.582 nan 8.360 nan 0.000 0.453 141 A N 0.574 123.381 122.820 -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 -0.262 0.000 1.163 141 A CA 0.221 52.127 52.037 -0.219 0.000 0.676 141 A CB -0.402 18.519 19.000 -0.132 0.000 0.818 141 A HN 0.301 nan 8.150 nan 0.000 0.453 142 F N 0.713 120.615 119.950 -0.080 0.000 2.146 142 F HA -0.092 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 1.872 59.889 58.000 0.028 0.000 1.275 142 F CB -0.186 38.878 39.000 0.107 0.000 1.008 142 F HN 0.003 nan 8.300 nan 0.000 0.480 143 V N 0.790 120.621 119.914 -0.138 0.000 2.871 143 V HA -0.176 3.944 4.120 -0.000 0.000 0.256 143 V C 2.397 178.395 176.094 -0.159 0.000 1.082 143 V CA 1.668 63.829 62.300 -0.232 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 0.133 120.439 120.400 -0.157 0.000 2.057 144 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 144 K C 2.033 178.560 176.600 -0.121 0.000 1.050 144 K CA 1.766 57.950 56.287 -0.170 0.000 0.935 144 K CB -0.192 32.158 32.500 -0.249 0.000 0.715 144 K HN 0.631 nan 8.250 nan 0.000 0.439 145 H N -0.429 118.596 119.070 -0.075 0.000 2.502 145 H HA 0.024 4.580 4.556 -0.000 0.000 0.283 145 H C 1.744 176.996 175.328 -0.127 0.000 1.015 145 H CA 0.394 56.399 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 0.472 120.960 120.570 -0.137 0.000 2.617 146 I HA -0.145 4.025 4.170 -0.000 0.000 0.256 146 I C 1.487 177.523 176.117 -0.136 0.000 1.167 146 I CA 1.314 62.488 61.300 -0.210 0.000 1.469 146 I CB -0.398 37.329 38.000 -0.456 0.000 1.098 146 I HN 0.398 nan 8.210 nan 0.000 0.436 147 M N -0.566 118.970 119.600 -0.106 0.000 2.505 147 M HA 0.065 4.545 4.480 -0.000 0.000 0.230 147 M C 1.561 177.839 176.300 -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 -0.394 115.296 115.700 -0.017 0.000 2.501 148 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 148 S C 0.707 175.306 174.600 -0.000 0.000 0.997 148 S CA -0.053 58.149 58.200 0.003 0.000 0.919 148 S CB 0.407 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 62.299 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