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_C 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 0.401 120.828 120.400 0.045 0.000 3.612 4 K HA -0.123 4.197 4.320 -0.000 0.000 0.260 4 K C 0.421 177.017 176.600 -0.006 0.000 1.072 4 K CA 0.615 56.911 56.287 0.015 0.000 1.056 4 K CB -2.238 30.276 32.500 0.024 0.000 1.294 4 K HN 1.134 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 1.183 53.218 52.037 -0.004 0.000 0.909 5 A CB -0.473 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 3.567 126.379 122.820 -0.014 0.000 2.539 6 A HA 0.533 4.853 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 0.320 52.350 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 3.035 125.762 122.820 -0.155 0.000 2.671 7 A HA 0.387 4.707 4.320 -0.000 0.000 0.306 7 A C 0.304 177.659 177.584 -0.382 0.000 1.473 7 A CA -0.438 51.357 52.037 -0.405 0.000 1.155 7 A CB -0.165 18.319 19.000 -0.860 0.000 1.123 7 A HN 0.689 nan 8.150 nan 0.000 0.545 8 D N 1.227 121.489 120.400 -0.229 0.000 2.363 8 D HA -0.086 4.554 4.640 -0.000 0.000 0.226 8 D C 0.859 177.038 176.300 -0.202 0.000 1.020 8 D CA 0.753 54.664 54.000 -0.148 0.000 0.892 8 D CB 0.250 40.988 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 -0.096 4.544 4.640 -0.000 0.000 0.215 9 D C 1.351 177.509 176.300 -0.236 0.000 0.976 9 D CA 0.303 54.142 54.000 -0.268 0.000 0.884 9 D CB -0.010 40.628 40.800 -0.270 0.000 0.915 9 D HN 0.006 nan 8.370 nan 0.000 0.526 10 F N 0.792 120.584 119.950 -0.263 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 -0.948 0.000 1.090 10 F CA 0.589 58.266 58.000 -0.538 0.000 1.392 10 F CB -0.480 38.291 39.000 -0.381 0.000 1.053 10 F HN 0.012 nan 8.300 nan 0.000 0.521 11 K N 0.740 120.969 120.400 -0.285 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 1.019 57.163 56.287 -0.238 0.000 0.970 11 K CB 0.029 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 -0.192 0.000 2.216 12 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 12 E C 1.688 178.201 176.600 -0.144 0.000 0.988 12 E CA 0.694 57.009 56.400 -0.142 0.000 0.834 12 E CB 0.144 29.762 29.700 -0.136 0.000 0.772 12 E HN 0.361 nan 8.360 nan 0.000 0.479 13 A N 0.402 123.109 122.820 -0.189 0.000 2.067 13 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 13 A C 1.688 179.279 177.584 0.011 0.000 1.156 13 A CA 0.384 52.320 52.037 -0.169 0.000 0.683 13 A CB -0.516 18.439 19.000 -0.075 0.000 0.808 13 A HN 0.193 nan 8.150 nan 0.000 0.455 14 F N -0.286 119.698 119.950 0.056 0.000 2.325 14 F HA 0.007 4.534 4.527 -0.000 0.000 0.299 14 F C 1.728 177.565 175.800 0.061 0.000 1.090 14 F CA 0.269 58.330 58.000 0.101 0.000 1.392 14 F CB -0.052 38.975 39.000 0.046 0.000 1.053 14 F HN 0.120 nan 8.300 nan 0.000 0.521 15 L N -0.187 121.122 121.223 0.144 0.000 2.492 15 L HA -0.073 4.267 4.340 -0.000 0.000 0.223 15 L C 1.720 178.579 176.870 -0.018 0.000 1.132 15 L CA 0.473 55.344 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 0.249 nan 8.230 nan 0.000 0.454 16 L N -2.040 119.109 121.223 -0.124 0.000 2.477 16 L HA 0.052 4.392 4.340 -0.000 0.000 0.220 16 L C 1.611 178.303 176.870 -0.296 0.000 1.106 16 L CA 0.556 55.229 54.840 -0.279 0.000 0.851 16 L CB -0.004 41.757 42.059 -0.497 0.000 0.994 16 L HN 0.173 nan 8.230 nan 0.000 0.462 17 F N -1.180 118.833 119.950 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 -0.070 nan 8.300 nan 0.000 0.592 18 D N 0.982 121.530 120.400 0.247 0.000 2.365 18 D HA 0.127 4.767 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 -0.042 54.058 54.000 0.167 0.000 0.867 18 D CB 0.729 41.616 40.800 0.145 0.000 1.050 18 D HN 0.138 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 1.626 177.956 176.300 0.050 0.000 1.017 19 R CA 1.209 57.350 56.100 0.070 0.000 1.010 19 R CB 0.032 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 -3.903 110.682 114.554 0.051 0.000 3.022 20 T HA 0.173 4.523 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 0.478 62.601 62.100 0.038 0.000 1.013 20 T CB 0.729 69.620 68.868 0.038 0.000 0.982 20 T HN 0.303 nan 8.240 nan 0.000 0.508 21 G N 2.872 111.695 108.800 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 0.536 175.455 174.900 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 -0.473 119.950 120.400 0.037 0.000 2.340 22 D HA 0.412 5.052 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 0.830 54.851 54.000 0.035 0.000 0.866 22 D CB -0.511 40.309 40.800 0.033 0.000 0.913 22 D HN 1.708 nan 8.370 nan 0.000 0.523 23 A N -0.443 122.410 122.820 0.055 0.000 3.095 23 A HA -0.209 4.111 4.320 -0.000 0.000 0.248 23 A C -0.052 177.586 177.584 0.090 0.000 1.369 23 A CA 0.753 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 -0.689 119.761 120.400 0.083 0.000 2.371 24 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 24 K C -0.667 175.987 176.600 0.090 0.000 0.934 24 K CA -0.623 55.712 56.287 0.080 0.000 0.798 24 K CB 2.280 34.813 32.500 0.055 0.000 1.204 24 K HN 0.353 nan 8.250 nan 0.000 0.427 25 I N 2.230 122.856 120.570 0.093 0.000 2.447 25 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 25 I C 0.543 176.674 176.117 0.024 0.000 1.023 25 I CA -0.782 60.584 61.300 0.111 0.000 1.083 25 I CB 2.122 40.265 38.000 0.238 0.000 1.245 25 I HN 0.736 nan 8.210 nan 0.000 0.434 26 T N 2.390 116.950 114.554 0.011 0.000 2.855 26 T HA 0.147 4.497 4.350 -0.000 0.000 0.314 26 T C 1.266 175.906 174.700 -0.099 0.000 1.077 26 T CA 0.041 62.120 62.100 -0.036 0.000 1.095 26 T CB 1.389 70.247 68.868 -0.017 0.000 0.987 26 T HN 0.696 nan 8.240 nan 0.000 0.546 27 A N 1.650 124.399 122.820 -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 -0.147 0.000 1.158 27 A CA 1.443 53.378 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 1.176 nan 8.150 nan 0.000 0.452 28 S N -0.892 114.750 115.700 -0.096 0.000 2.522 28 S HA -0.083 4.387 4.470 -0.000 0.000 0.227 28 S C 1.552 176.107 174.600 -0.075 0.000 0.986 28 S CA 0.903 59.057 58.200 -0.075 0.000 0.929 28 S CB -0.227 62.946 63.200 -0.046 0.000 0.769 28 S HN 0.706 nan 8.310 nan 0.000 0.529 29 Q N 0.376 120.129 119.800 -0.078 0.000 2.408 29 Q HA 0.235 4.575 4.340 -0.000 0.000 0.205 29 Q C 1.747 177.698 176.000 -0.081 0.000 0.919 29 Q CA 0.310 56.076 55.803 -0.062 0.000 0.932 29 Q CB 0.033 28.770 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 -0.186 0.000 2.626 30 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 30 V C 2.138 178.157 176.094 -0.126 0.000 1.067 30 V CA 1.978 64.083 62.300 -0.325 0.000 1.081 30 V CB -0.865 30.543 31.823 -0.691 0.000 0.686 30 V HN 0.491 nan 8.190 nan 0.000 0.468 31 G N -0.030 108.702 108.800 -0.112 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 0.985 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 0.362 120.719 120.400 -0.072 0.000 2.277 32 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 32 D C 2.412 178.619 176.300 -0.155 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 0.804 121.292 120.570 -0.137 0.000 2.876 33 I HA -0.044 4.126 4.170 -0.000 0.000 0.264 33 I C 2.323 178.482 176.117 0.070 0.000 1.204 33 I CA 0.184 61.392 61.300 -0.154 0.000 1.485 33 I CB 0.026 38.035 38.000 0.014 0.000 1.103 33 I HN -0.122 nan 8.210 nan 0.000 0.446 34 A N 1.146 124.039 122.820 0.121 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 0.022 0.000 1.169 34 A CA 1.009 53.101 52.037 0.091 0.000 0.638 34 A CB -0.341 18.709 19.000 0.084 0.000 0.812 34 A HN 0.284 nan 8.150 nan 0.000 0.446 35 R N -0.502 120.001 120.500 0.006 0.000 2.115 35 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 35 R C 2.159 178.469 176.300 0.018 0.000 1.100 35 R CA 1.033 57.134 56.100 0.002 0.000 0.980 35 R CB -0.306 29.987 30.300 -0.012 0.000 0.875 35 R HN 0.463 nan 8.270 nan 0.000 0.445 36 A N 0.563 123.395 122.820 0.020 0.000 2.206 36 A HA 0.047 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 0.610 52.701 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 0.576 55.442 54.840 0.044 0.000 0.890 37 L CB 0.207 42.152 42.059 -0.190 0.000 1.103 37 L HN 0.509 nan 8.230 nan 0.000 0.468 38 G N 0.107 108.934 108.800 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 -0.598 44.532 45.100 0.050 0.000 0.732 38 G HN 0.179 nan 8.290 nan 0.000 0.494 39 Q N -0.026 119.782 119.800 0.013 0.000 2.305 39 Q HA 0.392 4.732 4.340 -0.000 0.000 0.271 39 Q C -0.761 175.246 176.000 0.011 0.000 1.046 39 Q CA -0.713 55.096 55.803 0.010 0.000 0.798 39 Q CB 1.567 30.302 28.738 -0.006 0.000 1.286 39 Q HN 0.273 nan 8.270 nan 0.000 0.435 40 N N 2.892 121.602 118.700 0.018 0.000 3.112 40 N HA 0.281 5.021 4.740 -0.000 0.000 0.270 40 N C -2.472 173.046 175.510 0.012 0.000 1.385 40 N CA -1.096 51.960 53.050 0.011 0.000 0.986 40 N CB 0.843 39.338 38.487 0.014 0.000 1.261 40 N HN 0.220 nan 8.380 nan 0.000 0.495 41 P HA 0.135 nan 4.420 nan 0.000 0.280 41 P C 0.403 177.700 177.300 -0.006 0.000 1.244 41 P CA -0.233 62.868 63.100 0.001 0.000 0.784 41 P CB 0.589 32.285 31.700 -0.006 0.000 0.913 42 T N -0.558 113.994 114.554 -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 -0.146 61.948 62.100 -0.009 0.000 1.083 42 T CB -0.061 68.805 68.868 -0.003 0.000 0.984 42 T HN 0.289 nan 8.240 nan 0.000 0.542 43 N N 0.897 119.585 118.700 -0.020 0.000 2.381 43 N HA 0.027 4.766 4.740 -0.000 0.000 0.182 43 N C 2.098 177.592 175.510 -0.026 0.000 1.025 43 N CA 0.801 53.836 53.050 -0.026 0.000 0.888 43 N CB -0.218 38.254 38.487 -0.025 0.000 0.965 43 N HN 0.790 nan 8.380 nan 0.000 0.438 44 A N 0.824 123.632 122.820 -0.020 0.000 2.014 44 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 44 A C 2.033 179.604 177.584 -0.022 0.000 1.163 44 A CA 0.957 52.982 52.037 -0.020 0.000 0.652 44 A CB -0.251 18.740 19.000 -0.015 0.000 0.808 44 A HN 0.341 nan 8.150 nan 0.000 0.449 45 E N -0.005 120.183 120.200 -0.020 0.000 2.112 45 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 45 E C 1.734 178.316 176.600 -0.030 0.000 0.979 45 E CA 0.875 57.263 56.400 -0.020 0.000 0.814 45 E CB -0.151 29.541 29.700 -0.013 0.000 0.762 45 E HN 0.663 nan 8.360 nan 0.000 0.460 46 I N 1.216 121.765 120.570 -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 0.715 61.984 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 -0.151 4.589 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 0.120 38.586 38.487 -0.035 0.000 1.002 47 N HN -0.073 nan 8.380 nan 0.000 0.425 48 K N 0.936 121.315 120.400 -0.034 0.000 2.002 48 K HA 0.024 4.344 4.320 -0.000 0.000 0.209 48 K C 2.036 178.616 176.600 -0.034 0.000 1.048 48 K CA 0.897 57.166 56.287 -0.030 0.000 0.930 48 K CB -0.858 31.628 32.500 -0.024 0.000 0.714 48 K HN 0.297 nan 8.250 nan 0.000 0.438 49 I N 1.120 121.667 120.570 -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 1.271 62.546 61.300 -0.042 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 0.416 121.603 121.223 -0.060 0.000 1.971 50 L HA -0.191 4.149 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 1.958 56.758 54.840 -0.067 0.000 0.758 50 L CB -1.436 40.578 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 1.372 176.253 174.900 -0.031 0.000 1.146 51 G CA 0.610 45.689 45.100 -0.035 0.000 0.769 51 G HN 0.337 nan 8.290 nan 0.000 0.547 52 N N 1.342 120.023 118.700 -0.031 0.000 2.037 52 N HA -0.101 4.639 4.740 -0.000 0.000 0.196 52 N C -0.943 174.551 175.510 -0.027 0.000 1.034 52 N CA 1.377 54.411 53.050 -0.027 0.000 0.861 52 N CB -1.243 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 0.103 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 0.288 63.368 63.100 -0.034 0.000 0.842 53 P CB -0.451 31.223 31.700 -0.043 0.000 1.513 54 S N -1.563 114.119 115.700 -0.030 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 0.801 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 0.974 121.350 120.400 -0.039 0.000 2.265 55 K HA 0.392 4.712 4.320 -0.000 0.000 0.267 55 K C -0.214 176.359 176.600 -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 33.584 32.500 -0.061 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 1.246 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 2.468 122.642 120.200 -0.044 0.000 2.476 57 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 57 E C 0.904 177.482 176.600 -0.037 0.000 1.064 57 E CA 0.186 56.557 56.400 -0.048 0.000 0.866 57 E CB 0.274 29.941 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 0.101 4.581 4.480 -0.000 0.000 0.264 58 M C 0.552 176.839 176.300 -0.021 0.000 1.125 58 M CA 0.654 55.940 55.300 -0.024 0.000 1.144 58 M CB -0.255 32.333 32.600 -0.021 0.000 1.353 58 M HN -0.042 nan 8.290 nan 0.000 0.466 59 N N 0.490 119.177 118.700 -0.022 0.000 2.459 59 N HA 0.467 5.207 4.740 -0.000 0.000 0.288 59 N C -0.470 175.027 175.510 -0.021 0.000 1.186 59 N CA -0.249 52.789 53.050 -0.019 0.000 0.917 59 N CB 1.223 39.699 38.487 -0.018 0.000 1.219 59 N HN 0.035 nan 8.380 nan 0.000 0.525 60 A N 0.280 123.090 122.820 -0.016 0.000 2.587 60 A HA 0.404 4.724 4.320 -0.000 0.000 0.233 60 A C 0.038 177.610 177.584 -0.021 0.000 1.049 60 A CA 0.372 52.400 52.037 -0.016 0.000 0.754 60 A CB -0.293 18.701 19.000 -0.010 0.000 0.977 60 A HN 0.734 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 0.880 5.200 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 1.333 20.303 19.000 -0.051 0.000 1.296 61 A HN 2.499 nan 8.150 nan 0.000 0.405 62 A N 0.646 123.450 122.820 -0.026 0.000 2.486 62 A HA 0.969 5.289 4.320 -0.000 0.000 0.289 62 A C -0.837 176.734 177.584 -0.021 0.000 1.176 62 A CA -0.587 51.443 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 0.973 nan 8.150 nan 0.000 0.423 63 I N -0.575 119.995 120.570 0.001 0.000 3.093 63 I HA 0.466 4.636 4.170 -0.000 0.000 0.308 63 I C -0.514 175.630 176.117 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 40.706 38.000 -0.063 0.000 1.286 63 I HN 0.859 nan 8.210 nan 0.000 0.459 64 T N -1.067 113.517 114.554 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 -0.574 61.586 62.100 0.100 0.000 0.986 64 T CB 1.589 70.505 68.868 0.080 0.000 1.021 64 T HN 0.563 nan 8.240 nan 0.000 0.458 65 F N 1.902 121.865 119.950 0.023 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 1.369 59.389 58.000 0.033 0.000 1.348 65 F CB 0.011 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 0.264 120.443 120.200 -0.035 0.000 2.482 66 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 66 E C 1.550 178.086 176.600 -0.105 0.000 1.047 66 E CA 0.966 57.292 56.400 -0.123 0.000 0.869 66 E CB -0.069 29.636 29.700 0.007 0.000 0.836 66 E HN 0.620 nan 8.360 nan 0.000 0.520 67 E N -1.208 118.951 120.200 -0.068 0.000 2.372 67 E HA 0.053 4.403 4.350 -0.000 0.000 0.201 67 E C 1.006 177.582 176.600 -0.039 0.000 0.938 67 E CA -0.121 56.243 56.400 -0.060 0.000 0.944 67 E CB 0.062 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 1.525 121.342 119.950 -0.222 0.000 2.234 68 F HA 0.009 4.536 4.527 -0.000 0.000 0.296 68 F C 1.894 177.591 175.800 -0.172 0.000 1.089 68 F CA 0.386 58.240 58.000 -0.244 0.000 1.343 68 F CB -0.146 38.579 39.000 -0.459 0.000 1.040 68 F HN -0.003 nan 8.300 nan 0.000 0.498 69 L N 1.809 123.017 121.223 -0.027 0.000 1.976 69 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 69 L C -0.774 176.086 176.870 -0.015 0.000 1.071 69 L CA 2.247 57.040 54.840 -0.079 0.000 0.746 69 L CB -1.998 39.811 42.059 -0.417 0.000 0.890 69 L HN -0.068 nan 8.230 nan 0.000 0.432 70 P HA -0.128 nan 4.420 nan 0.000 0.223 70 P C 1.844 179.143 177.300 -0.002 0.000 1.151 70 P CA 1.560 64.648 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 -1.642 117.966 119.600 0.013 0.000 2.349 71 M HA -0.033 4.447 4.480 -0.000 0.000 0.266 71 M C 1.883 178.207 176.300 0.039 0.000 1.076 71 M CA 1.070 56.371 55.300 0.001 0.000 1.126 71 M CB -0.572 31.992 32.600 -0.060 0.000 1.392 71 M HN -0.062 nan 8.290 nan 0.000 0.440 72 L N 0.464 121.746 121.223 0.099 0.000 2.240 72 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 72 L C 2.069 178.937 176.870 -0.003 0.000 1.106 72 L CA 1.776 56.650 54.840 0.057 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 -1.014 118.791 119.800 0.008 0.000 2.389 73 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 73 Q C 2.046 178.051 176.000 0.008 0.000 0.944 73 Q CA 0.864 56.673 55.803 0.010 0.000 0.908 73 Q CB -0.061 28.688 28.738 0.019 0.000 1.002 73 Q HN 0.625 nan 8.270 nan 0.000 0.493 74 A N 0.562 123.384 122.820 0.004 0.000 2.081 74 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 74 A C 2.067 179.651 177.584 -0.001 0.000 1.158 74 A CA 0.950 52.987 52.037 -0.001 0.000 0.724 74 A CB -0.112 18.883 19.000 -0.008 0.000 0.826 74 A HN 0.311 nan 8.150 nan 0.000 0.463 75 A N -0.485 122.335 122.820 0.000 0.000 2.132 75 A HA 0.461 4.780 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 1.110 53.148 52.037 0.001 0.000 0.753 75 A CB -0.488 18.513 19.000 0.001 0.000 0.826 75 A HN 0.843 nan 8.150 nan 0.000 0.469 76 A N 0.417 123.240 122.820 0.005 0.000 2.168 76 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 76 A C 1.556 179.152 177.584 0.020 0.000 1.152 76 A CA 1.084 53.128 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 0.697 119.407 118.700 0.016 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 0.427 nan 8.380 nan 0.000 0.448 78 N N 1.365 120.075 118.700 0.017 0.000 2.383 78 N HA -0.031 4.709 4.740 -0.000 0.000 0.192 78 N C 1.309 176.837 175.510 0.030 0.000 1.141 78 N CA 0.205 53.267 53.050 0.019 0.000 0.851 78 N CB 0.192 38.688 38.487 0.015 0.000 0.976 78 N HN 0.553 nan 8.380 nan 0.000 0.465 79 K N 0.015 120.435 120.400 0.033 0.000 2.486 79 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 79 K C 0.037 176.666 176.600 0.049 0.000 1.033 79 K CA 0.718 57.033 56.287 0.046 0.000 1.004 79 K CB 0.218 32.745 32.500 0.045 0.000 0.798 79 K HN -0.166 nan 8.250 nan 0.000 0.495 80 D N 1.652 122.072 120.400 0.035 0.000 2.363 80 D HA -0.110 4.530 4.640 -0.000 0.000 0.226 80 D C 1.465 177.775 176.300 0.017 0.000 1.020 80 D CA 0.666 54.681 54.000 0.026 0.000 0.892 80 D CB 0.270 41.080 40.800 0.015 0.000 0.900 80 D HN 0.461 nan 8.370 nan 0.000 0.531 81 Q N 0.417 120.235 119.800 0.029 0.000 2.425 81 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 81 Q C 0.816 176.845 176.000 0.049 0.000 0.933 81 Q CA 0.093 55.912 55.803 0.026 0.000 0.939 81 Q CB 0.249 29.012 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 0.091 0.000 3.343 82 G HA2 0.072 4.032 3.960 -0.000 0.000 0.264 82 G HA3 0.072 4.032 3.960 -0.000 0.000 0.264 82 G C -0.516 174.422 174.900 0.063 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 0.696 115.094 114.554 -0.260 0.000 2.744 83 T HA 0.329 4.679 4.350 -0.000 0.000 0.291 83 T C 1.205 175.493 174.700 -0.687 0.000 0.957 83 T CA -0.843 61.057 62.100 -0.333 0.000 1.002 83 T CB 0.248 68.922 68.868 -0.324 0.000 0.919 83 T HN 0.429 nan 8.240 nan 0.000 0.468 84 F N 3.226 122.989 119.950 -0.313 0.000 2.748 84 F HA 0.349 4.876 4.527 -0.000 0.000 0.299 84 F C 1.607 177.334 175.800 -0.122 0.000 1.154 84 F CA 0.021 57.953 58.000 -0.113 0.000 1.446 84 F CB -0.471 38.582 39.000 0.088 0.000 1.112 84 F HN 0.506 nan 8.300 nan 0.000 0.584 85 E N 1.285 121.067 120.200 -0.696 0.000 2.107 85 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 85 E C 1.290 177.721 176.600 -0.281 0.000 0.982 85 E CA 1.672 57.765 56.400 -0.512 0.000 0.809 85 E CB -0.337 29.073 29.700 -0.484 0.000 0.756 85 E HN 0.527 nan 8.360 nan 0.000 0.459 86 D N -1.117 119.064 120.400 -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 0.478 54.325 54.000 -0.256 0.000 0.876 86 D CB 0.004 40.609 40.800 -0.324 0.000 0.927 86 D HN 0.207 nan 8.370 nan 0.000 0.519 87 F N -0.087 119.852 119.950 -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 58.156 58.000 -0.006 0.000 1.343 87 F CB 0.027 39.047 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 1.476 63.870 62.300 0.156 0.000 1.086 88 V CB -0.432 31.521 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 -0.282 29.405 29.700 -0.022 0.000 0.782 89 E HN 0.621 nan 8.360 nan 0.000 0.491 90 G N 1.335 110.126 108.800 -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 0.414 45.494 45.100 -0.032 0.000 0.775 90 G HN 0.107 nan 8.290 nan 0.000 0.543 91 L N -0.179 120.920 121.223 -0.207 0.000 2.395 91 L HA 0.148 4.488 4.340 -0.000 0.000 0.218 91 L C 2.730 179.316 176.870 -0.473 0.000 1.130 91 L CA 0.362 54.932 54.840 -0.450 0.000 0.826 91 L CB -0.112 41.396 42.059 -0.919 0.000 0.941 91 L HN 0.113 nan 8.230 nan 0.000 0.451 92 R N 0.108 120.496 120.500 -0.187 0.000 2.193 92 R HA -0.032 4.308 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 0.955 57.135 56.100 0.133 0.000 0.995 92 R CB -0.313 30.092 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 0.084 0.000 3.541 93 V HA 0.042 4.162 4.120 -0.000 0.000 0.267 93 V C 1.377 177.572 176.094 0.168 0.000 1.213 93 V CA 0.802 63.162 62.300 0.100 0.000 1.149 93 V CB -0.534 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 1.770 121.707 119.950 -0.022 0.000 2.754 94 F HA 0.138 4.665 4.527 -0.000 0.000 0.297 94 F C 0.543 176.362 175.800 0.031 0.000 1.122 94 F CA -0.130 57.863 58.000 -0.012 0.000 1.400 94 F CB 0.573 39.538 39.000 -0.058 0.000 1.117 94 F HN 0.443 nan 8.300 nan 0.000 0.587 95 D N -0.223 120.198 120.400 0.035 0.000 2.934 95 D HA 0.284 4.924 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 52.934 54.000 -0.036 0.000 0.873 95 D CB 1.139 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 0.774 121.171 120.400 -0.005 0.000 2.188 96 K HA 0.390 4.710 4.320 -0.000 0.000 0.246 96 K C -0.113 176.499 176.600 0.021 0.000 1.026 96 K CA -0.402 55.891 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 0.628 nan 8.250 nan 0.000 0.509 97 E N -2.169 118.041 120.200 0.017 0.000 8.964 97 E HA -0.155 4.195 4.350 -0.000 0.000 0.468 97 E C -0.224 176.391 176.600 0.025 0.000 1.286 97 E CA 0.790 57.199 56.400 0.014 0.000 2.235 97 E CB -0.666 29.035 29.700 0.001 0.000 1.018 97 E HN 0.900 nan 8.360 nan 0.000 0.273 98 G N 2.061 110.871 108.800 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 -0.282 174.620 174.900 0.002 0.000 1.014 98 G CA 0.184 45.295 45.100 0.019 0.000 1.797 98 G HN 0.347 nan 8.290 nan 0.000 0.637 99 N N 0.219 118.914 118.700 -0.009 0.000 2.516 99 N HA 0.164 4.904 4.740 -0.000 0.000 0.268 99 N C -0.248 175.183 175.510 -0.131 0.000 1.096 99 N CA -0.527 52.488 53.050 -0.058 0.000 0.954 99 N CB 1.696 40.149 38.487 -0.056 0.000 1.676 99 N HN 0.112 nan 8.380 nan 0.000 0.490 100 G N 1.802 110.426 108.800 -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 -0.193 174.131 174.900 -0.959 0.000 0.791 100 G CA 0.173 44.741 45.100 -0.887 0.000 1.934 100 G HN 0.492 nan 8.290 nan 0.000 0.563 101 T N -1.335 112.971 114.554 -0.415 0.000 2.890 101 T HA 0.515 4.865 4.350 -0.000 0.000 0.295 101 T C -0.428 174.318 174.700 0.076 0.000 0.993 101 T CA -0.721 61.287 62.100 -0.154 0.000 0.979 101 T CB 1.877 70.682 68.868 -0.105 0.000 0.967 101 T HN 0.057 nan 8.240 nan 0.000 0.441 102 V N 5.046 125.065 119.914 0.176 0.000 2.509 102 V HA 0.352 4.472 4.120 -0.000 0.000 0.284 102 V C 0.799 176.895 176.094 0.004 0.000 1.047 102 V CA -0.866 61.511 62.300 0.129 0.000 0.952 102 V CB 1.070 33.033 31.823 0.234 0.000 0.988 102 V HN 0.929 nan 8.190 nan 0.000 0.469 103 M N 3.319 122.886 119.600 -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 0.622 55.886 55.300 -0.060 0.000 1.114 103 M CB 0.415 32.969 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 -0.332 3.628 3.960 -0.000 0.000 0.220 104 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.220 104 G C 1.380 176.203 174.900 -0.128 0.000 1.210 104 G CA 1.347 46.393 45.100 -0.089 0.000 0.783 104 G HN 0.878 nan 8.290 nan 0.000 0.609 105 A N 0.123 122.847 122.820 -0.160 0.000 2.172 105 A HA 0.119 4.439 4.320 -0.000 0.000 0.216 105 A C 2.144 179.544 177.584 -0.307 0.000 1.154 105 A CA 1.771 53.600 52.037 -0.348 0.000 0.701 105 A CB -0.257 18.590 19.000 -0.255 0.000 0.789 105 A HN 0.563 nan 8.150 nan 0.000 0.465 106 E N -0.616 119.541 120.200 -0.072 0.000 2.072 106 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 106 E C 1.869 178.610 176.600 0.235 0.000 0.982 106 E CA 0.911 57.374 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 0.702 122.012 121.223 0.144 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 0.715 55.616 54.840 0.101 0.000 0.779 107 L CB 0.096 42.164 42.059 0.015 0.000 0.922 107 L HN -0.005 nan 8.230 nan 0.000 0.443 108 R N -1.325 119.124 120.500 -0.085 0.000 2.090 108 R HA -0.112 4.228 4.340 -0.000 0.000 0.228 108 R C 1.953 178.253 176.300 -0.000 0.000 1.110 108 R CA 1.529 57.574 56.100 -0.092 0.000 0.973 108 R CB -0.440 29.747 30.300 -0.187 0.000 0.869 108 R HN 0.558 nan 8.270 nan 0.000 0.440 109 H N -0.613 118.484 119.070 0.045 0.000 2.470 109 H HA 0.020 4.576 4.556 -0.000 0.000 0.289 109 H C 2.012 177.361 175.328 0.034 0.000 1.033 109 H CA 0.517 56.589 56.048 0.040 0.000 1.331 109 H CB 0.409 30.199 29.762 0.048 0.000 1.414 109 H HN -0.069 nan 8.280 nan 0.000 0.545 110 V N 0.725 120.726 119.914 0.145 0.000 2.548 110 V HA -0.163 3.957 4.120 -0.000 0.000 0.249 110 V C 2.053 178.151 176.094 0.005 0.000 1.055 110 V CA 1.027 63.356 62.300 0.049 0.000 1.065 110 V CB -0.150 31.647 31.823 -0.042 0.000 0.681 110 V HN 0.278 nan 8.190 nan 0.000 0.462 111 L N 0.271 121.503 121.223 0.014 0.000 2.313 111 L HA 0.182 4.522 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 1.845 56.690 54.840 0.008 0.000 0.809 111 L CB -0.519 41.553 42.059 0.021 0.000 0.933 111 L HN 0.205 nan 8.230 nan 0.000 0.449 112 A N -1.764 121.084 122.820 0.047 0.000 1.997 112 A HA 0.001 4.321 4.320 -0.000 0.000 0.212 112 A C 2.078 179.683 177.584 0.034 0.000 1.178 112 A CA 1.246 53.311 52.037 0.046 0.000 0.698 112 A CB -0.538 18.506 19.000 0.073 0.000 0.842 112 A HN 0.474 nan 8.150 nan 0.000 0.458 113 T N -3.349 111.228 114.554 0.038 0.000 3.010 113 T HA 0.462 4.812 4.350 -0.000 0.000 0.257 113 T C 0.192 174.899 174.700 0.012 0.000 1.020 113 T CA -0.178 61.935 62.100 0.022 0.000 0.938 113 T CB -0.194 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 2.316 123.542 121.223 0.006 0.000 2.283 114 L HA 0.627 4.967 4.340 -0.000 0.000 0.281 114 L C 1.245 178.106 176.870 -0.015 0.000 1.033 114 L CA 0.024 54.860 54.840 -0.007 0.000 0.848 114 L CB 0.631 42.678 42.059 -0.019 0.000 1.226 114 L HN 0.580 nan 8.230 nan 0.000 0.429 115 G N 3.395 112.189 108.800 -0.010 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 -0.131 174.763 174.900 -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 2.369 122.561 120.200 -0.012 0.000 2.070 116 E HA 0.300 4.650 4.350 -0.000 0.000 0.282 116 E C -0.116 176.478 176.600 -0.009 0.000 1.104 116 E CA -0.461 55.932 56.400 -0.012 0.000 0.876 116 E CB 0.654 30.345 29.700 -0.015 0.000 1.055 116 E HN 0.226 nan 8.360 nan 0.000 0.401 117 K N 3.776 124.173 120.400 -0.005 0.000 2.395 117 K HA 0.063 4.383 4.320 -0.000 0.000 0.283 117 K C 0.062 176.663 176.600 0.003 0.000 1.068 117 K CA 0.340 56.627 56.287 0.001 0.000 1.039 117 K CB 0.176 32.677 32.500 0.001 0.000 0.924 117 K HN 0.371 nan 8.250 nan 0.000 0.468 118 M N 2.057 121.662 119.600 0.008 0.000 2.264 118 M HA 0.090 4.570 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 -0.664 54.642 55.300 0.011 0.000 1.075 118 M CB 0.891 33.499 32.600 0.013 0.000 1.621 118 M HN 0.589 nan 8.290 nan 0.000 0.457 119 T N -0.964 113.600 114.554 0.018 0.000 2.855 119 T HA 0.058 4.408 4.350 -0.000 0.000 0.314 119 T C 0.957 175.675 174.700 0.029 0.000 1.077 119 T CA -0.155 61.958 62.100 0.022 0.000 1.095 119 T CB 0.971 69.850 68.868 0.018 0.000 0.987 119 T HN 0.698 nan 8.240 nan 0.000 0.546 120 E N 0.179 120.400 120.200 0.034 0.000 2.347 120 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 120 E C 1.938 178.558 176.600 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 0.312 120.529 120.200 0.028 0.000 2.072 121 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 121 E C 1.521 178.138 176.600 0.028 0.000 0.985 121 E CA 1.178 57.594 56.400 0.026 0.000 0.801 121 E CB 0.021 29.734 29.700 0.023 0.000 0.750 121 E HN 0.364 nan 8.360 nan 0.000 0.452 122 E N -0.150 120.067 120.200 0.028 0.000 2.152 122 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 122 E C 2.102 178.727 176.600 0.041 0.000 0.983 122 E CA 0.913 57.333 56.400 0.032 0.000 0.818 122 E CB 0.263 29.978 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 -0.220 3.900 4.120 -0.000 0.000 0.248 123 V C 1.852 177.971 176.094 0.041 0.000 1.051 123 V CA 1.743 64.070 62.300 0.045 0.000 1.048 123 V CB -0.367 31.476 31.823 0.035 0.000 0.666 123 V HN 0.220 nan 8.190 nan 0.000 0.456 124 E N -0.025 120.195 120.200 0.033 0.000 2.208 124 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 124 E C 2.075 178.698 176.600 0.038 0.000 0.988 124 E CA 0.960 57.376 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 0.268 120.495 120.200 0.044 0.000 2.358 125 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 125 E C 1.556 178.198 176.600 0.071 0.000 1.010 125 E CA 0.391 56.819 56.400 0.048 0.000 0.856 125 E CB 0.222 29.946 29.700 0.040 0.000 0.795 125 E HN 0.235 nan 8.360 nan 0.000 0.504 126 L N -0.002 121.279 121.223 0.097 0.000 2.585 126 L HA 0.108 4.448 4.340 -0.000 0.000 0.226 126 L C 1.575 178.598 176.870 0.255 0.000 1.113 126 L CA 0.020 54.962 54.840 0.170 0.000 0.876 126 L CB 0.217 42.391 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 0.107 4.587 4.480 -0.000 0.000 0.256 127 M C 0.811 177.150 176.300 0.065 0.000 1.091 127 M CA 0.279 55.622 55.300 0.072 0.000 1.049 127 M CB -0.401 32.182 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 0.267 4.587 4.320 -0.000 0.000 0.281 128 K C 0.924 177.556 176.600 0.053 0.000 1.086 128 K CA 1.041 57.356 56.287 0.046 0.000 1.042 128 K CB -0.202 32.321 32.500 0.039 0.000 0.949 128 K HN 0.478 nan 8.250 nan 0.000 0.450 129 G N 3.532 112.361 108.800 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 0.742 175.686 174.900 0.074 0.000 1.012 129 G CA 0.066 45.193 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 0.116 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 0.161 0.000 0.911 130 Q CB 0.544 29.467 28.738 0.309 0.000 1.032 130 Q HN 0.619 nan 8.270 nan 0.000 0.510 131 E N 2.306 122.522 120.200 0.028 0.000 2.109 131 E HA 0.046 4.396 4.350 -0.000 0.000 0.278 131 E C -0.828 175.772 176.600 -0.001 0.000 0.954 131 E CA -0.522 55.872 56.400 -0.011 0.000 0.779 131 E CB 0.694 30.366 29.700 -0.048 0.000 1.093 131 E HN 0.186 nan 8.360 nan 0.000 0.401 132 D N 2.325 122.725 120.400 -0.001 0.000 2.511 132 D HA -0.021 4.619 4.640 -0.000 0.000 0.276 132 D C 0.759 177.054 176.300 -0.008 0.000 1.220 132 D CA -0.263 53.737 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 0.421 nan 8.370 nan 0.000 0.583 133 S N -0.805 114.891 115.700 -0.006 0.000 2.603 133 S HA -0.151 4.319 4.470 -0.000 0.000 0.229 133 S C 1.134 175.727 174.600 -0.011 0.000 0.972 133 S CA 0.325 58.520 58.200 -0.008 0.000 0.935 133 S CB -0.798 62.399 63.200 -0.005 0.000 0.769 133 S HN 0.558 nan 8.310 nan 0.000 0.536 134 N N 1.743 120.435 118.700 -0.013 0.000 2.494 134 N HA 0.105 4.845 4.740 -0.000 0.000 0.182 134 N C 1.337 176.834 175.510 -0.022 0.000 1.076 134 N CA 0.867 53.907 53.050 -0.016 0.000 0.908 134 N CB -1.134 37.343 38.487 -0.017 0.000 0.967 134 N HN 0.649 nan 8.380 nan 0.000 0.449 135 G N -0.781 108.004 108.800 -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 -0.484 174.392 174.900 -0.040 0.000 1.005 135 G CA 0.228 45.308 45.100 -0.033 0.000 0.713 135 G HN 0.511 nan 8.290 nan 0.000 0.515 136 C N 0.789 120.065 119.300 -0.039 0.000 2.346 136 C HA 0.608 5.068 4.460 -0.000 0.000 0.326 136 C C 0.640 175.602 174.990 -0.048 0.000 1.224 136 C CA -1.080 57.913 59.018 -0.043 0.000 1.408 136 C CB 0.421 28.136 27.740 -0.041 0.000 2.089 136 C HN 0.429 nan 8.230 nan 0.000 0.456 137 I N 3.867 124.403 120.570 -0.057 0.000 2.322 137 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 137 I C 0.559 176.643 176.117 -0.055 0.000 1.060 137 I CA 0.262 61.516 61.300 -0.078 0.000 1.309 137 I CB 0.195 38.098 38.000 -0.162 0.000 1.415 137 I HN 0.646 nan 8.210 nan 0.000 0.492 138 N N 6.870 125.543 118.700 -0.046 0.000 2.399 138 N HA -0.012 4.728 4.740 -0.000 0.000 0.259 138 N C 0.503 176.028 175.510 0.026 0.000 1.160 138 N CA -0.175 52.815 53.050 -0.100 0.000 0.946 138 N CB 0.612 39.057 38.487 -0.070 0.000 1.156 138 N HN 0.593 nan 8.380 nan 0.000 0.489 139 Y N 2.081 122.464 120.300 0.137 0.000 2.529 139 Y HA 0.224 4.774 4.550 -0.000 0.000 0.290 139 Y C 1.336 177.357 175.900 0.201 0.000 1.177 139 Y CA -0.142 58.125 58.100 0.278 0.000 1.305 139 Y CB 0.023 38.658 38.460 0.291 0.000 1.047 139 Y HN 0.436 nan 8.280 nan 0.000 0.522 140 E N 1.398 121.669 120.200 0.119 0.000 2.072 140 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 140 E C 2.268 178.885 176.600 0.029 0.000 0.982 140 E CA 0.990 57.453 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 0.577 123.384 122.820 -0.022 0.000 2.021 141 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 141 A C 1.829 179.257 177.584 -0.262 0.000 1.163 141 A CA 0.225 52.132 52.037 -0.217 0.000 0.676 141 A CB -0.403 18.518 19.000 -0.131 0.000 0.818 141 A HN 0.301 nan 8.150 nan 0.000 0.453 142 F N 0.720 120.623 119.950 -0.079 0.000 2.146 142 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 142 F C 1.910 177.727 175.800 0.027 0.000 1.096 142 F CA 1.871 59.888 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 0.785 120.615 119.914 -0.141 0.000 2.871 143 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 143 V C 2.395 178.394 176.094 -0.159 0.000 1.082 143 V CA 1.660 63.820 62.300 -0.233 0.000 1.105 143 V CB -0.680 31.166 31.823 0.037 0.000 0.713 143 V HN 0.320 nan 8.190 nan 0.000 0.473 144 K N 0.140 120.446 120.400 -0.157 0.000 2.057 144 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 144 K C 2.031 178.557 176.600 -0.123 0.000 1.050 144 K CA 1.767 57.951 56.287 -0.172 0.000 0.935 144 K CB -0.192 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 -0.430 118.595 119.070 -0.075 0.000 2.502 145 H HA 0.025 4.581 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 0.388 56.393 56.048 -0.072 0.000 1.298 145 H CB 0.362 30.110 29.762 -0.024 0.000 1.411 145 H HN 0.137 nan 8.280 nan 0.000 0.556 146 I N 0.474 120.962 120.570 -0.137 0.000 2.617 146 I HA -0.145 4.025 4.170 -0.000 0.000 0.256 146 I C 1.488 177.523 176.117 -0.136 0.000 1.167 146 I CA 1.317 62.490 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 -0.563 118.973 119.600 -0.107 0.000 2.505 147 M HA 0.065 4.545 4.480 -0.000 0.000 0.230 147 M C 1.564 177.841 176.300 -0.038 0.000 1.153 147 M CA 0.167 55.429 55.300 -0.063 0.000 0.997 147 M CB -0.016 32.555 32.600 -0.049 0.000 1.606 147 M HN -0.036 nan 8.290 nan 0.000 0.481 148 S N -0.395 115.295 115.700 -0.017 0.000 2.501 148 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 148 S C 0.710 175.310 174.600 -0.000 0.000 0.997 148 S CA -0.051 58.151 58.200 0.003 0.000 0.919 148 S CB 0.409 63.635 63.200 0.044 0.000 0.778 148 S HN 0.405 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