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 1m8q_1_R DATA FIRST_RESID 3 DATA SEQUENCE SKAAADDFKE AFLLFDRTGD AKITASQVGD IARALGQNPT NAEINKILGN DATA SEQUENCE PSKEEMNAAA ITFEEFLPML QAAANNKDQG TFEDFVEGLR VFDKEGNGTV DATA SEQUENCE MGAELRHVLA TLGEKMTEEE VEELMKGQED SNGCINYEAF VKHIMSV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.628 174.600 0.047 0.000 1.055 3 S CA 0.000 58.236 58.200 0.060 0.000 1.107 3 S CB 0.000 63.228 63.200 0.047 0.000 0.593 4 K N 0.401 120.828 120.400 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 0.015 0.000 1.137 4 K CB -2.236 30.278 32.500 0.024 0.000 1.294 4 K HN 1.132 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 0.236 4.556 4.320 0.000 0.000 0.281 5 A C 0.719 178.299 177.584 -0.007 0.000 1.092 5 A CA 1.184 53.219 52.037 -0.004 0.000 0.909 5 A CB -0.475 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 3.566 126.378 122.820 -0.014 0.000 2.539 6 A HA 0.534 4.854 4.320 0.000 0.000 0.306 6 A C 0.899 178.434 177.584 -0.080 0.000 1.392 6 A CA 0.319 52.349 52.037 -0.011 0.000 1.060 6 A CB -0.488 18.515 19.000 0.006 0.000 1.134 6 A HN 1.958 nan 8.150 nan 0.000 0.542 7 A N 3.030 125.757 122.820 -0.155 0.000 2.671 7 A HA 0.387 4.707 4.320 0.000 0.000 0.306 7 A C 0.305 177.660 177.584 -0.381 0.000 1.473 7 A CA -0.436 51.358 52.037 -0.405 0.000 1.155 7 A CB -0.163 18.320 19.000 -0.861 0.000 1.123 7 A HN 0.689 nan 8.150 nan 0.000 0.545 8 D N 1.233 121.495 120.400 -0.229 0.000 2.363 8 D HA -0.085 4.555 4.640 0.000 0.000 0.226 8 D C 0.858 177.037 176.300 -0.202 0.000 1.020 8 D CA 0.751 54.663 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 -0.687 119.528 120.400 -0.308 0.000 2.347 9 D HA -0.095 4.545 4.640 0.000 0.000 0.215 9 D C 1.350 177.509 176.300 -0.236 0.000 0.976 9 D CA 0.302 54.142 54.000 -0.267 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 0.791 120.583 119.950 -0.263 0.000 2.325 10 F HA 0.122 4.649 4.527 0.000 0.000 0.299 10 F C 2.313 177.543 175.800 -0.949 0.000 1.090 10 F CA 0.589 58.266 58.000 -0.537 0.000 1.392 10 F CB -0.480 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 0.741 120.970 120.400 -0.285 0.000 2.243 11 K HA -0.089 4.231 4.320 0.000 0.000 0.201 11 K C 1.528 178.014 176.600 -0.189 0.000 1.051 11 K CA 1.015 57.159 56.287 -0.238 0.000 0.970 11 K CB 0.030 32.364 32.500 -0.277 0.000 0.755 11 K HN 0.241 nan 8.250 nan 0.000 0.465 12 E N -0.063 120.022 120.200 -0.191 0.000 2.216 12 E HA -0.064 4.286 4.350 0.000 0.000 0.192 12 E C 1.690 178.203 176.600 -0.144 0.000 0.988 12 E CA 0.695 57.010 56.400 -0.142 0.000 0.834 12 E CB 0.142 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 0.409 123.116 122.820 -0.189 0.000 2.067 13 A HA 0.005 4.325 4.320 0.000 0.000 0.217 13 A C 1.690 179.280 177.584 0.010 0.000 1.156 13 A CA 0.388 52.324 52.037 -0.169 0.000 0.683 13 A CB -0.519 18.436 19.000 -0.075 0.000 0.808 13 A HN 0.193 nan 8.150 nan 0.000 0.455 14 F N -0.279 119.704 119.950 0.056 0.000 2.325 14 F HA 0.006 4.533 4.527 -0.000 0.000 0.299 14 F C 1.723 177.560 175.800 0.062 0.000 1.090 14 F CA 0.268 58.329 58.000 0.101 0.000 1.392 14 F CB -0.053 38.974 39.000 0.046 0.000 1.053 14 F HN 0.120 nan 8.300 nan 0.000 0.521 15 L N -0.191 121.118 121.223 0.143 0.000 2.492 15 L HA -0.071 4.269 4.340 0.000 0.000 0.223 15 L C 1.714 178.573 176.870 -0.018 0.000 1.132 15 L CA 0.468 55.339 54.840 0.052 0.000 0.850 15 L CB -0.242 41.813 42.059 -0.006 0.000 0.966 15 L HN 0.250 nan 8.230 nan 0.000 0.454 16 L N -2.040 119.108 121.223 -0.124 0.000 2.529 16 L HA 0.055 4.395 4.340 0.000 0.000 0.223 16 L C 1.606 178.298 176.870 -0.297 0.000 1.113 16 L CA 0.546 55.218 54.840 -0.279 0.000 0.861 16 L CB 0.003 41.764 42.059 -0.497 0.000 1.012 16 L HN 0.174 nan 8.230 nan 0.000 0.461 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 0.821 176.684 175.800 0.106 0.000 1.103 17 F CA -0.575 57.494 58.000 0.116 0.000 1.291 17 F CB 0.506 39.607 39.000 0.168 0.000 1.086 17 F HN -0.070 nan 8.300 nan 0.000 0.592 18 D N 0.987 121.535 120.400 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 0.729 41.616 40.800 0.145 0.000 1.050 18 D HN 0.139 nan 8.370 nan 0.000 0.491 19 R N 1.544 122.104 120.500 0.100 0.000 2.276 19 R HA -0.014 4.326 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 1.205 57.346 56.100 0.070 0.000 1.010 19 R CB 0.033 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 -3.896 110.689 114.554 0.051 0.000 3.022 20 T HA 0.174 4.524 4.350 0.000 0.000 0.250 20 T C 1.500 176.220 174.700 0.034 0.000 1.060 20 T CA 0.477 62.600 62.100 0.038 0.000 1.013 20 T CB 0.731 69.622 68.868 0.038 0.000 0.982 20 T HN 0.303 nan 8.240 nan 0.000 0.508 21 G N 2.874 111.698 108.800 0.040 0.000 2.168 21 G HA2 -0.314 3.646 3.960 0.000 0.000 0.263 21 G HA3 -0.314 3.646 3.960 0.000 0.000 0.263 21 G C 0.533 175.452 174.900 0.031 0.000 0.977 21 G CA 0.631 45.750 45.100 0.032 0.000 0.659 21 G HN 0.763 nan 8.290 nan 0.000 0.533 22 D N -0.476 119.947 120.400 0.037 0.000 2.340 22 D HA 0.414 5.054 4.640 0.000 0.000 0.220 22 D C 1.497 177.823 176.300 0.043 0.000 1.039 22 D CA 0.819 54.840 54.000 0.035 0.000 0.866 22 D CB -0.508 40.312 40.800 0.033 0.000 0.913 22 D HN 1.706 nan 8.370 nan 0.000 0.523 23 A N -0.437 122.416 122.820 0.055 0.000 2.996 23 A HA -0.209 4.111 4.320 0.000 0.000 0.257 23 A C -0.052 177.586 177.584 0.090 0.000 1.394 23 A CA 0.757 52.836 52.037 0.070 0.000 0.820 23 A CB -2.466 16.562 19.000 0.047 0.000 1.054 23 A HN 0.395 nan 8.150 nan 0.000 0.619 24 K N -0.690 119.760 120.400 0.084 0.000 2.371 24 K HA 0.821 5.141 4.320 0.000 0.000 0.251 24 K C -0.666 175.988 176.600 0.090 0.000 0.934 24 K CA -0.623 55.711 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 2.226 122.851 120.570 0.093 0.000 2.447 25 I HA 0.126 4.296 4.170 0.000 0.000 0.287 25 I C 0.544 176.676 176.117 0.024 0.000 1.023 25 I CA -0.782 60.585 61.300 0.111 0.000 1.083 25 I CB 2.125 40.267 38.000 0.237 0.000 1.245 25 I HN 0.737 nan 8.210 nan 0.000 0.434 26 T N 2.387 116.948 114.554 0.011 0.000 2.855 26 T HA 0.149 4.499 4.350 0.000 0.000 0.314 26 T C 1.262 175.903 174.700 -0.099 0.000 1.077 26 T CA 0.039 62.117 62.100 -0.036 0.000 1.095 26 T CB 1.390 70.248 68.868 -0.017 0.000 0.987 26 T HN 0.696 nan 8.240 nan 0.000 0.546 27 A N 1.631 124.380 122.820 -0.119 0.000 2.067 27 A HA 0.021 4.341 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 1.430 53.364 52.037 -0.171 0.000 0.661 27 A CB -1.153 17.766 19.000 -0.135 0.000 0.801 27 A HN 1.173 nan 8.150 nan 0.000 0.452 28 S N -0.887 114.755 115.700 -0.096 0.000 2.522 28 S HA -0.083 4.387 4.470 0.000 0.000 0.227 28 S C 1.551 176.106 174.600 -0.075 0.000 0.986 28 S CA 0.898 59.053 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 0.705 nan 8.310 nan 0.000 0.529 29 Q N 0.383 120.136 119.800 -0.079 0.000 2.408 29 Q HA 0.234 4.574 4.340 0.000 0.000 0.205 29 Q C 1.750 177.701 176.000 -0.082 0.000 0.919 29 Q CA 0.314 56.080 55.803 -0.062 0.000 0.932 29 Q CB 0.028 28.764 28.738 -0.002 0.000 1.058 29 Q HN 0.453 nan 8.270 nan 0.000 0.517 30 V N 0.536 120.338 119.914 -0.186 0.000 2.626 30 V HA -0.158 3.962 4.120 0.000 0.000 0.252 30 V C 2.141 178.160 176.094 -0.125 0.000 1.067 30 V CA 1.980 64.085 62.300 -0.325 0.000 1.081 30 V CB -0.873 30.536 31.823 -0.691 0.000 0.686 30 V HN 0.492 nan 8.190 nan 0.000 0.468 31 G N -0.027 108.706 108.800 -0.112 0.000 2.421 31 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 31 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 31 G C 1.218 176.089 174.900 -0.047 0.000 1.171 31 G CA 0.991 46.050 45.100 -0.068 0.000 0.775 31 G HN 0.516 nan 8.290 nan 0.000 0.543 32 D N 0.360 120.717 120.400 -0.072 0.000 2.277 32 D HA 0.017 4.657 4.640 0.000 0.000 0.208 32 D C 2.413 178.620 176.300 -0.154 0.000 0.962 32 D CA 0.318 54.259 54.000 -0.098 0.000 0.865 32 D CB 0.126 40.855 40.800 -0.119 0.000 0.939 32 D HN 0.389 nan 8.370 nan 0.000 0.510 33 I N 0.805 121.293 120.570 -0.137 0.000 2.876 33 I HA -0.044 4.126 4.170 0.000 0.000 0.264 33 I C 2.322 178.481 176.117 0.070 0.000 1.204 33 I CA 0.182 61.390 61.300 -0.153 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 1.148 124.041 122.820 0.122 0.000 1.968 34 A HA -0.102 4.218 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 1.013 53.105 52.037 0.091 0.000 0.638 34 A CB -0.342 18.709 19.000 0.084 0.000 0.812 34 A HN 0.285 nan 8.150 nan 0.000 0.446 35 R N -0.507 119.996 120.500 0.006 0.000 2.115 35 R HA 0.024 4.364 4.340 0.000 0.000 0.226 35 R C 2.162 178.473 176.300 0.018 0.000 1.100 35 R CA 1.030 57.131 56.100 0.002 0.000 0.980 35 R CB -0.306 29.987 30.300 -0.013 0.000 0.875 35 R HN 0.464 nan 8.270 nan 0.000 0.445 36 A N 0.568 123.399 122.820 0.020 0.000 2.206 36 A HA 0.046 4.366 4.320 0.000 0.000 0.211 36 A C 1.728 179.386 177.584 0.123 0.000 1.158 36 A CA 0.616 52.707 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 -1.485 119.777 121.223 0.065 0.000 2.607 37 L HA 0.283 4.623 4.340 0.000 0.000 0.228 37 L C 1.278 178.179 176.870 0.053 0.000 1.123 37 L CA 0.573 55.439 54.840 0.044 0.000 0.890 37 L CB 0.206 42.151 42.059 -0.190 0.000 1.103 37 L HN 0.509 nan 8.230 nan 0.000 0.468 38 G N 0.105 108.931 108.800 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 -0.296 174.621 174.900 0.028 0.000 1.042 38 G CA -0.596 44.534 45.100 0.050 0.000 0.732 38 G HN 0.180 nan 8.290 nan 0.000 0.494 39 Q N -0.028 119.780 119.800 0.013 0.000 2.305 39 Q HA 0.393 4.733 4.340 0.000 0.000 0.271 39 Q C -0.757 175.250 176.000 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 30.302 28.738 -0.006 0.000 1.286 39 Q HN 0.272 nan 8.270 nan 0.000 0.435 40 N N 2.881 121.592 118.700 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 0.842 39.337 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 0.408 177.704 177.300 -0.006 0.000 1.244 41 P CA -0.229 62.872 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 -0.564 113.988 114.554 -0.003 0.000 2.856 42 T HA 0.067 4.417 4.350 0.000 0.000 0.306 42 T C 1.101 175.791 174.700 -0.017 0.000 1.062 42 T CA -0.145 61.950 62.100 -0.009 0.000 1.083 42 T CB -0.060 68.806 68.868 -0.003 0.000 0.984 42 T HN 0.290 nan 8.240 nan 0.000 0.542 43 N N 0.891 119.579 118.700 -0.020 0.000 2.309 43 N HA 0.026 4.766 4.740 0.000 0.000 0.182 43 N C 2.104 177.598 175.510 -0.026 0.000 1.018 43 N CA 0.803 53.838 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 0.837 123.644 122.820 -0.020 0.000 2.014 44 A HA -0.130 4.190 4.320 0.000 0.000 0.218 44 A C 2.034 179.606 177.584 -0.022 0.000 1.163 44 A CA 0.969 52.994 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 0.342 nan 8.150 nan 0.000 0.449 45 E N -0.012 120.176 120.200 -0.020 0.000 2.112 45 E HA -0.089 4.261 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 0.877 57.265 56.400 -0.020 0.000 0.814 45 E CB -0.151 29.541 29.700 -0.014 0.000 0.762 45 E HN 0.664 nan 8.360 nan 0.000 0.460 46 I N 1.210 121.759 120.570 -0.036 0.000 2.439 46 I HA -0.183 3.987 4.170 0.000 0.000 0.251 46 I C 2.302 178.385 176.117 -0.057 0.000 1.139 46 I CA 0.705 61.974 61.300 -0.051 0.000 1.438 46 I CB -0.276 37.691 38.000 -0.055 0.000 1.085 46 I HN 0.144 nan 8.210 nan 0.000 0.427 47 N N 0.999 119.672 118.700 -0.045 0.000 2.135 47 N HA -0.152 4.588 4.740 0.000 0.000 0.186 47 N C 1.835 177.321 175.510 -0.040 0.000 1.027 47 N CA 1.286 54.310 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 0.935 121.315 120.400 -0.034 0.000 2.002 48 K HA 0.024 4.344 4.320 0.000 0.000 0.209 48 K C 2.037 178.617 176.600 -0.034 0.000 1.048 48 K CA 0.897 57.166 56.287 -0.030 0.000 0.930 48 K CB -0.857 31.629 32.500 -0.024 0.000 0.714 48 K HN 0.298 nan 8.250 nan 0.000 0.438 49 I N 1.119 121.666 120.570 -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 1.275 62.550 61.300 -0.041 0.000 1.332 49 I CB -0.438 37.535 38.000 -0.046 0.000 1.033 49 I HN 0.074 nan 8.210 nan 0.000 0.410 50 L N 0.421 121.609 121.223 -0.060 0.000 1.971 50 L HA -0.191 4.149 4.340 0.000 0.000 0.215 50 L C 2.754 179.592 176.870 -0.053 0.000 1.072 50 L CA 1.958 56.758 54.840 -0.067 0.000 0.758 50 L CB -1.439 40.575 42.059 -0.074 0.000 0.889 50 L HN 0.345 nan 8.230 nan 0.000 0.433 51 G N -0.369 108.405 108.800 -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 1.372 176.254 174.900 -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 1.341 120.022 118.700 -0.031 0.000 2.037 52 N HA -0.101 4.639 4.740 0.000 0.000 0.196 52 N C -0.942 174.552 175.510 -0.027 0.000 1.034 52 N CA 1.374 54.408 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 -0.267 177.013 177.300 -0.033 0.000 1.480 53 P CA 0.288 63.368 63.100 -0.034 0.000 0.842 53 P CB -0.458 31.217 31.700 -0.042 0.000 1.513 54 S N -1.562 114.120 115.700 -0.030 0.000 3.486 54 S HA -0.257 4.213 4.470 0.000 0.000 0.371 54 S C -0.008 174.573 174.600 -0.032 0.000 1.001 54 S CA 0.801 58.984 58.200 -0.027 0.000 1.164 54 S CB -2.665 60.522 63.200 -0.023 0.000 0.911 54 S HN 0.425 nan 8.310 nan 0.000 0.472 55 K N 0.971 121.347 120.400 -0.039 0.000 2.265 55 K HA 0.391 4.711 4.320 0.000 0.000 0.267 55 K C -0.215 176.358 176.600 -0.045 0.000 0.994 55 K CA -0.421 55.838 56.287 -0.046 0.000 0.860 55 K CB 1.124 33.588 32.500 -0.061 0.000 1.099 55 K HN 0.498 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 -0.217 176.358 176.600 -0.042 0.000 0.987 56 E CA -0.218 56.159 56.400 -0.037 0.000 0.797 56 E CB 1.245 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 2.468 122.642 120.200 -0.044 0.000 2.476 57 E HA -0.002 4.348 4.350 0.000 0.000 0.191 57 E C 0.910 177.488 176.600 -0.037 0.000 1.064 57 E CA 0.187 56.558 56.400 -0.048 0.000 0.866 57 E CB 0.272 29.940 29.700 -0.054 0.000 0.952 57 E HN 0.484 nan 8.360 nan 0.000 0.492 58 M N 0.164 119.745 119.600 -0.030 0.000 2.486 58 M HA 0.099 4.579 4.480 0.000 0.000 0.264 58 M C 0.559 176.847 176.300 -0.021 0.000 1.125 58 M CA 0.659 55.945 55.300 -0.024 0.000 1.144 58 M CB -0.262 32.326 32.600 -0.021 0.000 1.353 58 M HN -0.041 nan 8.290 nan 0.000 0.466 59 N N 0.488 119.175 118.700 -0.022 0.000 2.459 59 N HA 0.465 5.205 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 -0.248 52.790 53.050 -0.019 0.000 0.917 59 N CB 1.212 39.689 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 0.038 177.609 177.584 -0.021 0.000 1.049 60 A CA 0.367 52.395 52.037 -0.016 0.000 0.754 60 A CB -0.296 18.699 19.000 -0.010 0.000 0.977 60 A HN 0.733 nan 8.150 nan 0.000 0.509 61 A N 0.847 123.653 122.820 -0.024 0.000 2.539 61 A HA 0.881 5.201 4.320 0.000 0.000 0.296 61 A C -0.154 177.414 177.584 -0.025 0.000 1.073 61 A CA 0.051 52.068 52.037 -0.032 0.000 0.700 61 A CB 1.336 20.305 19.000 -0.051 0.000 1.296 61 A HN 2.497 nan 8.150 nan 0.000 0.405 62 A N 0.642 123.447 122.820 -0.026 0.000 2.486 62 A HA 0.968 5.288 4.320 0.000 0.000 0.289 62 A C -0.836 176.735 177.584 -0.021 0.000 1.176 62 A CA -0.586 51.444 52.037 -0.012 0.000 0.757 62 A CB 1.041 20.041 19.000 -0.001 0.000 1.337 62 A HN 0.972 nan 8.150 nan 0.000 0.423 63 I N -0.576 119.994 120.570 0.001 0.000 3.093 63 I HA 0.467 4.637 4.170 0.000 0.000 0.308 63 I C -0.513 175.630 176.117 0.044 0.000 1.303 63 I CA -0.538 60.761 61.300 -0.002 0.000 0.975 63 I CB 2.744 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 -1.082 113.502 114.554 0.050 0.000 2.893 64 T HA 0.376 4.726 4.350 0.000 0.000 0.291 64 T C 0.428 175.206 174.700 0.129 0.000 1.028 64 T CA -0.576 61.584 62.100 0.100 0.000 0.995 64 T CB 1.595 70.511 68.868 0.080 0.000 1.051 64 T HN 0.564 nan 8.240 nan 0.000 0.470 65 F N 1.894 121.858 119.950 0.023 0.000 2.250 65 F HA -0.007 4.520 4.527 0.000 0.000 0.301 65 F C 1.827 177.678 175.800 0.085 0.000 1.077 65 F CA 1.367 59.387 58.000 0.033 0.000 1.348 65 F CB 0.010 39.071 39.000 0.103 0.000 1.040 65 F HN 0.678 nan 8.300 nan 0.000 0.509 66 E N 0.270 120.449 120.200 -0.036 0.000 2.482 66 E HA -0.100 4.250 4.350 0.000 0.000 0.196 66 E C 1.550 178.087 176.600 -0.105 0.000 1.047 66 E CA 0.976 57.302 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 -1.215 118.945 120.200 -0.068 0.000 2.372 67 E HA 0.054 4.404 4.350 0.000 0.000 0.201 67 E C 1.008 177.584 176.600 -0.039 0.000 0.938 67 E CA -0.122 56.242 56.400 -0.060 0.000 0.944 67 E CB 0.062 29.725 29.700 -0.061 0.000 0.937 67 E HN 0.124 nan 8.360 nan 0.000 0.495 68 F N 1.526 121.343 119.950 -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 -0.171 0.000 1.089 68 F CA 0.387 58.241 58.000 -0.244 0.000 1.343 68 F CB -0.146 38.579 39.000 -0.458 0.000 1.040 68 F HN -0.003 nan 8.300 nan 0.000 0.498 69 L N 1.812 123.019 121.223 -0.026 0.000 1.976 69 L HA -0.075 4.265 4.340 0.000 0.000 0.209 69 L C -0.775 176.086 176.870 -0.015 0.000 1.071 69 L CA 2.247 57.040 54.840 -0.079 0.000 0.746 69 L CB -1.999 39.810 42.059 -0.416 0.000 0.890 69 L HN -0.067 nan 8.230 nan 0.000 0.432 70 P HA -0.128 nan 4.420 nan 0.000 0.223 70 P C 1.843 179.142 177.300 -0.002 0.000 1.151 70 P CA 1.560 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 -1.643 117.965 119.600 0.013 0.000 2.349 71 M HA -0.033 4.447 4.480 0.000 0.000 0.266 71 M C 1.883 178.206 176.300 0.039 0.000 1.076 71 M CA 1.067 56.367 55.300 0.001 0.000 1.126 71 M CB -0.571 31.993 32.600 -0.059 0.000 1.392 71 M HN -0.062 nan 8.290 nan 0.000 0.440 72 L N 0.466 121.748 121.223 0.099 0.000 2.240 72 L HA -0.108 4.232 4.340 0.000 0.000 0.211 72 L C 2.068 178.936 176.870 -0.003 0.000 1.106 72 L CA 1.777 56.651 54.840 0.056 0.000 0.793 72 L CB -0.297 41.783 42.059 0.035 0.000 0.927 72 L HN 0.262 nan 8.230 nan 0.000 0.446 73 Q N -1.017 118.788 119.800 0.008 0.000 2.389 73 Q HA 0.086 4.426 4.340 0.000 0.000 0.204 73 Q C 2.042 178.048 176.000 0.008 0.000 0.944 73 Q CA 0.859 56.668 55.803 0.010 0.000 0.908 73 Q CB -0.058 28.691 28.738 0.019 0.000 1.002 73 Q HN 0.626 nan 8.270 nan 0.000 0.493 74 A N 0.550 123.372 122.820 0.004 0.000 2.081 74 A HA 0.202 4.522 4.320 0.000 0.000 0.214 74 A C 2.062 179.646 177.584 -0.001 0.000 1.158 74 A CA 0.946 52.983 52.037 -0.001 0.000 0.724 74 A CB -0.105 18.890 19.000 -0.008 0.000 0.826 74 A HN 0.310 nan 8.150 nan 0.000 0.463 75 A N -0.496 122.324 122.820 0.000 0.000 2.132 75 A HA 0.464 4.784 4.320 0.000 0.000 0.213 75 A C 2.141 179.729 177.584 0.005 0.000 1.154 75 A CA 1.102 53.140 52.037 0.001 0.000 0.753 75 A CB -0.483 18.518 19.000 0.001 0.000 0.826 75 A HN 0.840 nan 8.150 nan 0.000 0.469 76 A N 0.413 123.236 122.820 0.005 0.000 2.168 76 A HA -0.059 4.261 4.320 0.000 0.000 0.215 76 A C 1.552 179.148 177.584 0.020 0.000 1.152 76 A CA 1.077 53.121 52.037 0.012 0.000 0.716 76 A CB -0.405 18.604 19.000 0.014 0.000 0.794 76 A HN 0.540 nan 8.150 nan 0.000 0.465 77 N N 0.695 119.404 118.700 0.016 0.000 2.446 77 N HA -0.057 4.683 4.740 0.000 0.000 0.179 77 N C 0.300 175.821 175.510 0.017 0.000 1.054 77 N CA 0.510 53.570 53.050 0.017 0.000 0.905 77 N CB -0.181 38.313 38.487 0.012 0.000 0.973 77 N HN 0.426 nan 8.380 nan 0.000 0.448 78 N N 1.358 120.069 118.700 0.017 0.000 2.383 78 N HA -0.030 4.710 4.740 0.000 0.000 0.192 78 N C 1.305 176.833 175.510 0.030 0.000 1.141 78 N CA 0.203 53.265 53.050 0.019 0.000 0.851 78 N CB 0.196 38.692 38.487 0.015 0.000 0.976 78 N HN 0.553 nan 8.380 nan 0.000 0.465 79 K N 0.003 120.423 120.400 0.033 0.000 2.486 79 K HA 0.037 4.357 4.320 0.000 0.000 0.194 79 K C 0.035 176.664 176.600 0.049 0.000 1.033 79 K CA 0.715 57.030 56.287 0.046 0.000 1.004 79 K CB 0.220 32.747 32.500 0.045 0.000 0.798 79 K HN -0.166 nan 8.250 nan 0.000 0.495 80 D N 1.651 122.071 120.400 0.035 0.000 2.363 80 D HA -0.110 4.530 4.640 0.000 0.000 0.226 80 D C 1.456 177.766 176.300 0.017 0.000 1.020 80 D CA 0.664 54.679 54.000 0.026 0.000 0.892 80 D CB 0.276 41.085 40.800 0.016 0.000 0.900 80 D HN 0.461 nan 8.370 nan 0.000 0.531 81 Q N 0.416 120.233 119.800 0.029 0.000 2.425 81 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 81 Q C 0.809 176.838 176.000 0.049 0.000 0.933 81 Q CA 0.082 55.900 55.803 0.026 0.000 0.939 81 Q CB 0.255 29.019 28.738 0.043 0.000 1.044 81 Q HN 0.065 nan 8.270 nan 0.000 0.513 82 G N 1.178 110.033 108.800 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 -0.518 174.420 174.900 0.063 0.000 0.884 82 G CA -0.182 45.038 45.100 0.199 0.000 1.916 82 G HN 0.111 nan 8.290 nan 0.000 0.618 83 T N 0.711 115.109 114.554 -0.260 0.000 2.744 83 T HA 0.330 4.680 4.350 0.000 0.000 0.291 83 T C 1.207 175.493 174.700 -0.689 0.000 0.957 83 T CA -0.845 61.055 62.100 -0.333 0.000 1.002 83 T CB 0.248 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 3.230 122.992 119.950 -0.314 0.000 2.748 84 F HA 0.347 4.874 4.527 0.000 0.000 0.299 84 F C 1.608 177.334 175.800 -0.123 0.000 1.154 84 F CA 0.028 57.960 58.000 -0.115 0.000 1.446 84 F CB -0.474 38.579 39.000 0.087 0.000 1.112 84 F HN 0.506 nan 8.300 nan 0.000 0.584 85 E N 1.281 121.063 120.200 -0.696 0.000 2.107 85 E HA -0.121 4.229 4.350 0.000 0.000 0.191 85 E C 1.294 177.725 176.600 -0.281 0.000 0.982 85 E CA 1.670 57.762 56.400 -0.512 0.000 0.809 85 E CB -0.336 29.074 29.700 -0.484 0.000 0.756 85 E HN 0.527 nan 8.360 nan 0.000 0.459 86 D N -1.113 119.068 120.400 -0.365 0.000 2.317 86 D HA -0.024 4.616 4.640 0.000 0.000 0.211 86 D C 1.096 177.333 176.300 -0.105 0.000 0.966 86 D CA 0.484 54.330 54.000 -0.256 0.000 0.876 86 D CB 0.003 40.609 40.800 -0.323 0.000 0.927 86 D HN 0.206 nan 8.370 nan 0.000 0.519 87 F N -0.085 119.854 119.950 -0.018 0.000 2.234 87 F HA -0.062 4.465 4.527 0.000 0.000 0.296 87 F C 2.132 177.925 175.800 -0.011 0.000 1.089 87 F CA 0.161 58.158 58.000 -0.006 0.000 1.343 87 F CB 0.023 39.043 39.000 0.033 0.000 1.040 87 F HN -0.123 nan 8.300 nan 0.000 0.498 88 V N -0.131 119.903 119.914 0.199 0.000 2.719 88 V HA -0.162 3.958 4.120 0.000 0.000 0.252 88 V C 1.686 177.818 176.094 0.064 0.000 1.065 88 V CA 1.475 63.869 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 0.579 120.795 120.200 0.027 0.000 2.285 89 E HA -0.022 4.328 4.350 0.000 0.000 0.194 89 E C 2.303 178.897 176.600 -0.009 0.000 0.997 89 E CA 0.841 57.246 56.400 0.008 0.000 0.845 89 E CB -0.287 29.399 29.700 -0.022 0.000 0.782 89 E HN 0.621 nan 8.360 nan 0.000 0.491 90 G N 1.339 110.130 108.800 -0.016 0.000 2.421 90 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 90 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 90 G C 1.510 176.360 174.900 -0.084 0.000 1.171 90 G CA 0.418 45.499 45.100 -0.033 0.000 0.775 90 G HN 0.107 nan 8.290 nan 0.000 0.543 91 L N -0.183 120.916 121.223 -0.208 0.000 2.395 91 L HA 0.147 4.487 4.340 0.000 0.000 0.218 91 L C 2.731 179.316 176.870 -0.475 0.000 1.130 91 L CA 0.367 54.936 54.840 -0.452 0.000 0.826 91 L CB -0.113 41.392 42.059 -0.923 0.000 0.941 91 L HN 0.114 nan 8.230 nan 0.000 0.451 92 R N 0.103 120.490 120.500 -0.188 0.000 2.193 92 R HA -0.031 4.309 4.340 0.000 0.000 0.213 92 R C 1.623 177.997 176.300 0.123 0.000 1.055 92 R CA 0.951 57.131 56.100 0.133 0.000 0.995 92 R CB -0.312 30.093 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 0.044 4.164 4.120 0.000 0.000 0.267 93 V C 1.373 177.567 176.094 0.167 0.000 1.213 93 V CA 0.796 63.156 62.300 0.099 0.000 1.149 93 V CB -0.532 31.332 31.823 0.068 0.000 0.822 93 V HN 0.279 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 0.139 4.666 4.527 0.000 0.000 0.297 94 F C 0.546 176.365 175.800 0.031 0.000 1.122 94 F CA -0.131 57.862 58.000 -0.012 0.000 1.400 94 F CB 0.574 39.539 39.000 -0.059 0.000 1.117 94 F HN 0.443 nan 8.300 nan 0.000 0.587 95 D N -0.230 120.191 120.400 0.034 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 1.138 41.942 40.800 0.006 0.000 1.645 95 D HN -0.125 nan 8.370 nan 0.000 0.502 96 K N 0.757 121.154 120.400 -0.005 0.000 2.188 96 K HA 0.393 4.713 4.320 0.000 0.000 0.246 96 K C -0.112 176.500 176.600 0.021 0.000 1.026 96 K CA -0.405 55.888 56.287 0.010 0.000 0.871 96 K CB 0.077 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 -2.166 118.044 120.200 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 0.793 57.201 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 2.055 110.865 108.800 0.016 0.000 3.636 98 G HA2 0.264 4.224 3.960 0.000 0.000 0.260 98 G HA3 0.264 4.224 3.960 0.000 0.000 0.260 98 G C -0.283 174.618 174.900 0.002 0.000 1.014 98 G CA 0.184 45.295 45.100 0.019 0.000 1.797 98 G HN 0.348 nan 8.290 nan 0.000 0.637 99 N N 0.223 118.918 118.700 -0.009 0.000 2.516 99 N HA 0.164 4.904 4.740 0.000 0.000 0.268 99 N C -0.253 175.179 175.510 -0.131 0.000 1.096 99 N CA -0.527 52.488 53.050 -0.058 0.000 0.954 99 N CB 1.697 40.150 38.487 -0.057 0.000 1.676 99 N HN 0.113 nan 8.380 nan 0.000 0.490 100 G N 1.801 110.425 108.800 -0.295 0.000 2.985 100 G HA2 0.275 4.235 3.960 0.000 0.000 0.282 100 G HA3 0.275 4.235 3.960 0.000 0.000 0.282 100 G C -0.194 174.130 174.900 -0.961 0.000 0.791 100 G CA 0.171 44.738 45.100 -0.890 0.000 1.934 100 G HN 0.492 nan 8.290 nan 0.000 0.563 101 T N -1.322 112.982 114.554 -0.416 0.000 2.890 101 T HA 0.515 4.865 4.350 0.000 0.000 0.295 101 T C -0.427 174.319 174.700 0.076 0.000 0.993 101 T CA -0.720 61.287 62.100 -0.155 0.000 0.979 101 T CB 1.872 70.677 68.868 -0.106 0.000 0.967 101 T HN 0.059 nan 8.240 nan 0.000 0.441 102 V N 5.045 125.064 119.914 0.176 0.000 2.509 102 V HA 0.353 4.473 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 -0.867 61.510 62.300 0.129 0.000 0.952 102 V CB 1.071 33.035 31.823 0.234 0.000 0.988 102 V HN 0.929 nan 8.190 nan 0.000 0.469 103 M N 3.312 122.880 119.600 -0.054 0.000 2.239 103 M HA 0.172 4.652 4.480 0.000 0.000 0.348 103 M C 1.683 177.948 176.300 -0.058 0.000 1.239 103 M CA 0.623 55.886 55.300 -0.060 0.000 1.114 103 M CB 0.417 32.971 32.600 -0.076 0.000 1.641 103 M HN 0.889 nan 8.290 nan 0.000 0.453 104 G N 2.230 110.990 108.800 -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 1.380 176.203 174.900 -0.128 0.000 1.210 104 G CA 1.349 46.396 45.100 -0.089 0.000 0.783 104 G HN 0.878 nan 8.290 nan 0.000 0.609 105 A N 0.126 122.850 122.820 -0.159 0.000 2.172 105 A HA 0.115 4.435 4.320 0.000 0.000 0.216 105 A C 2.146 179.547 177.584 -0.306 0.000 1.154 105 A CA 1.783 53.612 52.037 -0.346 0.000 0.701 105 A CB -0.261 18.587 19.000 -0.255 0.000 0.789 105 A HN 0.565 nan 8.150 nan 0.000 0.465 106 E N -0.619 119.538 120.200 -0.072 0.000 2.072 106 E HA -0.068 4.282 4.350 0.000 0.000 0.190 106 E C 1.871 178.612 176.600 0.235 0.000 0.982 106 E CA 0.912 57.376 56.400 0.106 0.000 0.803 106 E CB -0.145 29.562 29.700 0.012 0.000 0.755 106 E HN 0.630 nan 8.360 nan 0.000 0.453 107 L N 0.703 122.013 121.223 0.145 0.000 2.179 107 L HA -0.047 4.293 4.340 0.000 0.000 0.208 107 L C 2.294 179.163 176.870 -0.002 0.000 1.096 107 L CA 0.719 55.620 54.840 0.102 0.000 0.779 107 L CB 0.096 42.164 42.059 0.016 0.000 0.922 107 L HN -0.005 nan 8.230 nan 0.000 0.443 108 R N -1.325 119.125 120.500 -0.084 0.000 2.090 108 R HA -0.112 4.228 4.340 0.000 0.000 0.228 108 R C 1.950 178.250 176.300 0.000 0.000 1.110 108 R CA 1.529 57.574 56.100 -0.092 0.000 0.973 108 R CB -0.439 29.749 30.300 -0.186 0.000 0.869 108 R HN 0.559 nan 8.270 nan 0.000 0.440 109 H N -0.623 118.474 119.070 0.046 0.000 2.470 109 H HA 0.022 4.578 4.556 -0.000 0.000 0.289 109 H C 2.007 177.355 175.328 0.034 0.000 1.033 109 H CA 0.503 56.575 56.048 0.040 0.000 1.331 109 H CB 0.415 30.206 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 -0.162 3.958 4.120 0.000 0.000 0.249 110 V C 2.046 178.143 176.094 0.005 0.000 1.055 110 V CA 1.019 63.348 62.300 0.048 0.000 1.065 110 V CB -0.143 31.654 31.823 -0.043 0.000 0.681 110 V HN 0.279 nan 8.190 nan 0.000 0.462 111 L N 0.269 121.500 121.223 0.014 0.000 2.313 111 L HA 0.187 4.527 4.340 0.000 0.000 0.214 111 L C 2.198 179.082 176.870 0.023 0.000 1.119 111 L CA 1.836 56.681 54.840 0.008 0.000 0.809 111 L CB -0.514 41.557 42.059 0.021 0.000 0.933 111 L HN 0.204 nan 8.230 nan 0.000 0.449 112 A N -1.757 121.091 122.820 0.047 0.000 1.997 112 A HA 0.001 4.321 4.320 0.000 0.000 0.212 112 A C 2.074 179.678 177.584 0.034 0.000 1.178 112 A CA 1.248 53.313 52.037 0.046 0.000 0.698 112 A CB -0.536 18.508 19.000 0.073 0.000 0.842 112 A HN 0.474 nan 8.150 nan 0.000 0.458 113 T N -3.360 111.217 114.554 0.038 0.000 3.010 113 T HA 0.464 4.814 4.350 0.000 0.000 0.257 113 T C 0.185 174.892 174.700 0.012 0.000 1.020 113 T CA -0.180 61.933 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 2.310 123.537 121.223 0.006 0.000 2.283 114 L HA 0.628 4.968 4.340 0.000 0.000 0.281 114 L C 1.242 178.103 176.870 -0.015 0.000 1.033 114 L CA 0.022 54.858 54.840 -0.007 0.000 0.848 114 L CB 0.639 42.686 42.059 -0.019 0.000 1.226 114 L HN 0.578 nan 8.230 nan 0.000 0.429 115 G N 3.387 112.180 108.800 -0.011 0.000 2.742 115 G HA2 -0.213 3.747 3.960 0.000 0.000 0.255 115 G HA3 -0.213 3.747 3.960 0.000 0.000 0.255 115 G C -0.129 174.764 174.900 -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 2.374 122.566 120.200 -0.013 0.000 2.070 116 E HA 0.300 4.650 4.350 0.000 0.000 0.282 116 E C -0.120 176.475 176.600 -0.009 0.000 1.104 116 E CA -0.460 55.933 56.400 -0.012 0.000 0.876 116 E CB 0.655 30.346 29.700 -0.015 0.000 1.055 116 E HN 0.226 nan 8.360 nan 0.000 0.401 117 K N 3.777 124.174 120.400 -0.005 0.000 2.395 117 K HA 0.063 4.383 4.320 0.000 0.000 0.283 117 K C 0.061 176.663 176.600 0.002 0.000 1.068 117 K CA 0.338 56.626 56.287 0.001 0.000 1.039 117 K CB 0.175 32.676 32.500 0.001 0.000 0.924 117 K HN 0.371 nan 8.250 nan 0.000 0.468 118 M N 2.052 121.657 119.600 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 -0.665 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 0.588 nan 8.290 nan 0.000 0.457 119 T N -0.963 113.602 114.554 0.017 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 -0.155 61.958 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 0.188 120.408 120.200 0.034 0.000 2.347 120 E HA -0.067 4.283 4.350 0.000 0.000 0.196 120 E C 1.938 178.557 176.600 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 0.049 0.000 0.783 120 E HN 0.885 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 1.523 178.140 176.600 0.028 0.000 0.985 121 E CA 1.177 57.592 56.400 0.026 0.000 0.801 121 E CB 0.020 29.734 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 -0.120 4.230 4.350 0.000 0.000 0.192 122 E C 2.102 178.727 176.600 0.042 0.000 0.983 122 E CA 0.912 57.331 56.400 0.032 0.000 0.818 122 E CB 0.264 29.979 29.700 0.026 0.000 0.758 122 E HN 0.143 nan 8.360 nan 0.000 0.467 123 V N 1.448 121.385 119.914 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 -0.028 120.192 120.200 0.033 0.000 2.208 124 E HA -0.172 4.178 4.350 0.000 0.000 0.193 124 E C 2.076 178.699 176.600 0.038 0.000 0.988 124 E CA 0.953 57.370 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 0.274 120.500 120.200 0.044 0.000 2.358 125 E HA -0.042 4.308 4.350 0.000 0.000 0.195 125 E C 1.564 178.207 176.600 0.071 0.000 1.010 125 E CA 0.394 56.823 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 0.236 nan 8.360 nan 0.000 0.504 126 L N -0.008 121.273 121.223 0.097 0.000 2.585 126 L HA 0.106 4.446 4.340 0.000 0.000 0.226 126 L C 1.587 178.609 176.870 0.255 0.000 1.113 126 L CA 0.027 54.969 54.840 0.170 0.000 0.876 126 L CB 0.212 42.385 42.059 0.190 0.000 1.072 126 L HN 0.191 nan 8.230 nan 0.000 0.468 127 M N -0.916 118.765 119.600 0.135 0.000 2.367 127 M HA 0.106 4.586 4.480 0.000 0.000 0.256 127 M C 0.815 177.155 176.300 0.066 0.000 1.091 127 M CA 0.281 55.624 55.300 0.073 0.000 1.049 127 M CB -0.404 32.179 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 0.923 177.555 176.600 0.053 0.000 1.086 128 K CA 1.041 57.356 56.287 0.046 0.000 1.042 128 K CB -0.205 32.318 32.500 0.039 0.000 0.949 128 K HN 0.478 nan 8.250 nan 0.000 0.450 129 G N 3.530 112.358 108.800 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 0.743 175.687 174.900 0.074 0.000 1.012 129 G CA 0.068 45.196 45.100 0.046 0.000 0.651 129 G HN 0.600 nan 8.290 nan 0.000 0.494 130 Q N 0.474 120.343 119.800 0.116 0.000 2.376 130 Q HA 0.334 4.674 4.340 0.000 0.000 0.206 130 Q C 0.963 177.008 176.000 0.075 0.000 0.921 130 Q CA 0.931 56.831 55.803 0.161 0.000 0.911 130 Q CB 0.537 29.460 28.738 0.309 0.000 1.032 130 Q HN 0.619 nan 8.270 nan 0.000 0.510 131 E N 2.308 122.524 120.200 0.028 0.000 2.109 131 E HA 0.046 4.396 4.350 0.000 0.000 0.278 131 E C -0.826 175.773 176.600 -0.001 0.000 0.954 131 E CA -0.523 55.871 56.400 -0.011 0.000 0.779 131 E CB 0.693 30.364 29.700 -0.048 0.000 1.093 131 E HN 0.186 nan 8.360 nan 0.000 0.401 132 D N 2.327 122.726 120.400 -0.001 0.000 2.511 132 D HA -0.022 4.618 4.640 0.000 0.000 0.276 132 D C 0.754 177.049 176.300 -0.008 0.000 1.220 132 D CA -0.263 53.737 54.000 -0.000 0.000 1.077 132 D CB 0.809 41.611 40.800 0.003 0.000 1.126 132 D HN 0.420 nan 8.370 nan 0.000 0.583 133 S N -0.810 114.886 115.700 -0.006 0.000 2.603 133 S HA -0.149 4.321 4.470 0.000 0.000 0.229 133 S C 1.132 175.725 174.600 -0.011 0.000 0.972 133 S CA 0.312 58.507 58.200 -0.008 0.000 0.935 133 S CB -0.800 62.398 63.200 -0.005 0.000 0.769 133 S HN 0.557 nan 8.310 nan 0.000 0.536 134 N N 1.748 120.440 118.700 -0.013 0.000 2.494 134 N HA 0.104 4.844 4.740 0.000 0.000 0.182 134 N C 1.339 176.836 175.510 -0.022 0.000 1.076 134 N CA 0.872 53.912 53.050 -0.016 0.000 0.908 134 N CB -1.135 37.341 38.487 -0.017 0.000 0.967 134 N HN 0.650 nan 8.380 nan 0.000 0.449 135 G N -0.787 107.998 108.800 -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 -0.484 174.392 174.900 -0.040 0.000 1.005 135 G CA 0.226 45.307 45.100 -0.033 0.000 0.713 135 G HN 0.511 nan 8.290 nan 0.000 0.515 136 C N 0.783 120.060 119.300 -0.039 0.000 2.346 136 C HA 0.610 5.070 4.460 0.000 0.000 0.326 136 C C 0.635 175.596 174.990 -0.048 0.000 1.224 136 C CA -1.077 57.915 59.018 -0.043 0.000 1.408 136 C CB 0.434 28.149 27.740 -0.041 0.000 2.089 136 C HN 0.428 nan 8.230 nan 0.000 0.456 137 I N 3.870 124.406 120.570 -0.057 0.000 2.322 137 I HA 0.166 4.336 4.170 0.000 0.000 0.292 137 I C 0.553 176.636 176.117 -0.055 0.000 1.060 137 I CA 0.256 61.510 61.300 -0.078 0.000 1.309 137 I CB 0.203 38.105 38.000 -0.162 0.000 1.415 137 I HN 0.646 nan 8.210 nan 0.000 0.492 138 N N 6.861 125.533 118.700 -0.047 0.000 2.399 138 N HA -0.012 4.728 4.740 0.000 0.000 0.259 138 N C 0.508 176.033 175.510 0.025 0.000 1.160 138 N CA -0.174 52.815 53.050 -0.101 0.000 0.946 138 N CB 0.615 39.060 38.487 -0.070 0.000 1.156 138 N HN 0.593 nan 8.380 nan 0.000 0.489 139 Y N 2.096 122.478 120.300 0.137 0.000 2.529 139 Y HA 0.222 4.772 4.550 -0.000 0.000 0.290 139 Y C 1.335 177.355 175.900 0.201 0.000 1.177 139 Y CA -0.131 58.135 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 0.437 nan 8.280 nan 0.000 0.522 140 E N 1.394 121.665 120.200 0.119 0.000 2.072 140 E HA -0.062 4.288 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 0.983 57.447 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 0.574 123.380 122.820 -0.022 0.000 2.021 141 A HA -0.037 4.283 4.320 0.000 0.000 0.216 141 A C 1.827 179.254 177.584 -0.261 0.000 1.163 141 A CA 0.222 52.128 52.037 -0.217 0.000 0.676 141 A CB -0.401 18.521 19.000 -0.131 0.000 0.818 141 A HN 0.301 nan 8.150 nan 0.000 0.453 142 F N 0.697 120.600 119.950 -0.079 0.000 2.146 142 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 142 F C 1.905 177.721 175.800 0.027 0.000 1.096 142 F CA 1.859 59.876 58.000 0.028 0.000 1.275 142 F CB -0.181 38.883 39.000 0.107 0.000 1.008 142 F HN 0.002 nan 8.300 nan 0.000 0.480 143 V N 0.788 120.620 119.914 -0.138 0.000 2.871 143 V HA -0.173 3.947 4.120 0.000 0.000 0.256 143 V C 2.393 178.392 176.094 -0.158 0.000 1.082 143 V CA 1.652 63.813 62.300 -0.232 0.000 1.105 143 V CB -0.673 31.174 31.823 0.039 0.000 0.713 143 V HN 0.320 nan 8.190 nan 0.000 0.473 144 K N 0.134 120.440 120.400 -0.156 0.000 2.057 144 K HA -0.187 4.133 4.320 0.000 0.000 0.206 144 K C 2.029 178.556 176.600 -0.122 0.000 1.050 144 K CA 1.757 57.942 56.287 -0.170 0.000 0.935 144 K CB -0.190 32.160 32.500 -0.250 0.000 0.715 144 K HN 0.631 nan 8.250 nan 0.000 0.439 145 H N -0.431 118.594 119.070 -0.075 0.000 2.502 145 H HA 0.025 4.581 4.556 0.000 0.000 0.283 145 H C 1.743 176.995 175.328 -0.126 0.000 1.015 145 H CA 0.383 56.388 56.048 -0.072 0.000 1.298 145 H CB 0.364 30.112 29.762 -0.024 0.000 1.411 145 H HN 0.137 nan 8.280 nan 0.000 0.556 146 I N 0.475 120.963 120.570 -0.137 0.000 2.617 146 I HA -0.146 4.024 4.170 0.000 0.000 0.256 146 I C 1.497 177.533 176.117 -0.135 0.000 1.167 146 I CA 1.317 62.492 61.300 -0.210 0.000 1.469 146 I CB -0.400 37.327 38.000 -0.455 0.000 1.098 146 I HN 0.398 nan 8.210 nan 0.000 0.436 147 M N -0.558 118.978 119.600 -0.106 0.000 2.505 147 M HA 0.063 4.543 4.480 0.000 0.000 0.230 147 M C 1.568 177.845 176.300 -0.038 0.000 1.153 147 M CA 0.174 55.436 55.300 -0.062 0.000 0.997 147 M CB -0.022 32.549 32.600 -0.049 0.000 1.606 147 M HN -0.034 nan 8.290 nan 0.000 0.481 148 S N -0.393 115.297 115.700 -0.017 0.000 2.501 148 S HA 0.086 4.556 4.470 0.000 0.000 0.220 148 S C 0.708 175.308 174.600 -0.000 0.000 0.997 148 S CA -0.051 58.151 58.200 0.004 0.000 0.919 148 S CB 0.402 63.628 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