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 1o1e_1_F 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 0.405 120.831 120.400 0.045 0.000 3.612 4 K HA -0.123 4.197 4.320 -0.000 0.000 0.260 4 K C 0.420 177.017 176.600 -0.006 0.000 1.072 4 K CA 0.614 56.910 56.287 0.014 0.000 1.056 4 K CB -2.237 30.277 32.500 0.024 0.000 1.294 4 K HN 1.133 nan 8.250 nan 0.000 0.532 5 A N 1.706 124.533 122.820 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 -0.472 18.524 19.000 -0.006 0.000 0.958 5 A HN 0.465 nan 8.150 nan 0.000 0.535 6 A N 3.571 126.382 122.820 -0.014 0.000 2.539 6 A HA 0.534 4.854 4.320 -0.000 0.000 0.306 6 A C 0.898 178.434 177.584 -0.080 0.000 1.392 6 A CA 0.318 52.349 52.037 -0.011 0.000 1.060 6 A CB -0.488 18.516 19.000 0.006 0.000 1.134 6 A HN 1.959 nan 8.150 nan 0.000 0.542 7 A N 3.028 125.755 122.820 -0.155 0.000 2.671 7 A HA 0.386 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 -0.165 18.318 19.000 -0.862 0.000 1.123 7 A HN 0.688 nan 8.150 nan 0.000 0.545 8 D N 1.233 121.496 120.400 -0.229 0.000 2.363 8 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 8 D C 0.858 177.038 176.300 -0.201 0.000 1.020 8 D CA 0.751 54.663 54.000 -0.147 0.000 0.892 8 D CB 0.252 40.990 40.800 -0.102 0.000 0.900 8 D HN 0.665 nan 8.370 nan 0.000 0.531 9 D N -0.689 119.526 120.400 -0.308 0.000 2.347 9 D HA -0.095 4.545 4.640 -0.000 0.000 0.215 9 D C 1.351 177.510 176.300 -0.235 0.000 0.976 9 D CA 0.301 54.141 54.000 -0.266 0.000 0.884 9 D CB -0.010 40.629 40.800 -0.269 0.000 0.915 9 D HN 0.005 nan 8.370 nan 0.000 0.526 10 F N 0.797 120.589 119.950 -0.263 0.000 2.325 10 F HA 0.121 4.648 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 0.590 58.267 58.000 -0.537 0.000 1.392 10 F CB -0.481 38.290 39.000 -0.381 0.000 1.053 10 F HN 0.013 nan 8.300 nan 0.000 0.521 11 K N 0.743 120.972 120.400 -0.285 0.000 2.243 11 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 11 K C 1.527 178.014 176.600 -0.188 0.000 1.051 11 K CA 1.017 57.161 56.287 -0.237 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 -0.063 120.022 120.200 -0.191 0.000 2.216 12 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 12 E C 1.691 178.204 176.600 -0.144 0.000 0.988 12 E CA 0.692 57.007 56.400 -0.142 0.000 0.834 12 E CB 0.143 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 0.412 123.119 122.820 -0.189 0.000 2.067 13 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 13 A C 1.692 179.282 177.584 0.010 0.000 1.156 13 A CA 0.395 52.330 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 -0.285 119.699 119.950 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 0.268 58.329 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 0.119 nan 8.300 nan 0.000 0.521 15 L N -0.186 121.123 121.223 0.143 0.000 2.492 15 L HA -0.071 4.268 4.340 -0.000 0.000 0.223 15 L C 1.718 178.577 176.870 -0.018 0.000 1.132 15 L CA 0.463 55.334 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 -2.038 119.111 121.223 -0.124 0.000 2.477 16 L HA 0.052 4.392 4.340 -0.000 0.000 0.220 16 L C 1.618 178.310 176.870 -0.296 0.000 1.106 16 L CA 0.561 55.234 54.840 -0.279 0.000 0.851 16 L CB -0.006 41.754 42.059 -0.498 0.000 0.994 16 L HN 0.173 nan 8.230 nan 0.000 0.462 17 F N -1.167 118.847 119.950 0.106 0.000 2.720 17 F HA 0.108 4.635 4.527 -0.000 0.000 0.301 17 F C 0.824 176.687 175.800 0.106 0.000 1.103 17 F CA -0.570 57.499 58.000 0.116 0.000 1.291 17 F CB 0.497 39.597 39.000 0.168 0.000 1.086 17 F HN -0.070 nan 8.300 nan 0.000 0.592 18 D N 0.977 121.525 120.400 0.247 0.000 2.365 18 D HA 0.126 4.766 4.640 -0.000 0.000 0.237 18 D C 1.020 177.385 176.300 0.108 0.000 1.190 18 D CA -0.042 54.058 54.000 0.167 0.000 0.867 18 D CB 0.728 41.615 40.800 0.145 0.000 1.050 18 D HN 0.138 nan 8.370 nan 0.000 0.491 19 R N 1.541 122.101 120.500 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 1.211 57.352 56.100 0.070 0.000 1.010 19 R CB 0.033 30.375 30.300 0.069 0.000 0.900 19 R HN 0.489 nan 8.270 nan 0.000 0.469 20 T N -3.902 110.683 114.554 0.051 0.000 3.022 20 T HA 0.174 4.524 4.350 -0.000 0.000 0.250 20 T C 1.500 176.220 174.700 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 69.624 68.868 0.038 0.000 0.982 20 T HN 0.303 nan 8.240 nan 0.000 0.508 21 G N 2.873 111.696 108.800 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 0.538 175.457 174.900 0.031 0.000 0.977 21 G CA 0.636 45.755 45.100 0.032 0.000 0.659 21 G HN 0.762 nan 8.290 nan 0.000 0.533 22 D N -0.471 119.951 120.400 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 0.833 54.854 54.000 0.035 0.000 0.866 22 D CB -0.512 40.308 40.800 0.033 0.000 0.913 22 D HN 1.709 nan 8.370 nan 0.000 0.523 23 A N -0.443 122.409 122.820 0.055 0.000 3.095 23 A HA -0.208 4.112 4.320 -0.000 0.000 0.248 23 A C -0.053 177.585 177.584 0.090 0.000 1.369 23 A CA 0.750 52.829 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 0.394 nan 8.150 nan 0.000 0.636 24 K N -0.688 119.762 120.400 0.084 0.000 2.371 24 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 24 K C -0.668 175.986 176.600 0.090 0.000 0.934 24 K CA -0.622 55.713 56.287 0.080 0.000 0.798 24 K CB 2.283 34.816 32.500 0.055 0.000 1.204 24 K HN 0.353 nan 8.250 nan 0.000 0.427 25 I N 2.229 122.855 120.570 0.093 0.000 2.447 25 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 25 I C 0.542 176.674 176.117 0.024 0.000 1.023 25 I CA -0.782 60.585 61.300 0.111 0.000 1.083 25 I CB 2.126 40.269 38.000 0.238 0.000 1.245 25 I HN 0.736 nan 8.210 nan 0.000 0.434 26 T N 2.387 116.948 114.554 0.011 0.000 2.855 26 T HA 0.149 4.499 4.350 -0.000 0.000 0.314 26 T C 1.264 175.904 174.700 -0.099 0.000 1.077 26 T CA 0.039 62.118 62.100 -0.036 0.000 1.095 26 T CB 1.391 70.249 68.868 -0.017 0.000 0.987 26 T HN 0.696 nan 8.240 nan 0.000 0.546 27 A N 1.637 124.386 122.820 -0.119 0.000 2.067 27 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 27 A C 2.550 180.045 177.584 -0.148 0.000 1.158 27 A CA 1.440 53.374 52.037 -0.171 0.000 0.661 27 A CB -1.157 17.762 19.000 -0.135 0.000 0.801 27 A HN 1.175 nan 8.150 nan 0.000 0.452 28 S N -0.886 114.757 115.700 -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 0.901 59.055 58.200 -0.075 0.000 0.929 28 S CB -0.228 62.944 63.200 -0.046 0.000 0.769 28 S HN 0.706 nan 8.310 nan 0.000 0.529 29 Q N 0.384 120.137 119.800 -0.079 0.000 2.408 29 Q HA 0.233 4.573 4.340 -0.000 0.000 0.205 29 Q C 1.754 177.705 176.000 -0.082 0.000 0.919 29 Q CA 0.321 56.087 55.803 -0.062 0.000 0.932 29 Q CB 0.023 28.760 28.738 -0.002 0.000 1.058 29 Q HN 0.453 nan 8.270 nan 0.000 0.517 30 V N 0.539 120.341 119.914 -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 1.978 64.084 62.300 -0.324 0.000 1.081 30 V CB -0.874 30.534 31.823 -0.691 0.000 0.686 30 V HN 0.492 nan 8.190 nan 0.000 0.468 31 G N -0.033 108.699 108.800 -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 1.217 176.089 174.900 -0.048 0.000 1.171 31 G CA 0.988 46.047 45.100 -0.068 0.000 0.775 31 G HN 0.516 nan 8.290 nan 0.000 0.543 32 D N 0.352 120.708 120.400 -0.072 0.000 2.277 32 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 32 D C 2.410 178.617 176.300 -0.155 0.000 0.962 32 D CA 0.313 54.254 54.000 -0.098 0.000 0.865 32 D CB 0.133 40.861 40.800 -0.119 0.000 0.939 32 D HN 0.389 nan 8.370 nan 0.000 0.510 33 I N 0.798 121.286 120.570 -0.137 0.000 2.876 33 I HA -0.042 4.128 4.170 -0.000 0.000 0.264 33 I C 2.319 178.478 176.117 0.070 0.000 1.204 33 I CA 0.176 61.384 61.300 -0.154 0.000 1.485 33 I CB 0.030 38.039 38.000 0.014 0.000 1.103 33 I HN -0.123 nan 8.210 nan 0.000 0.446 34 A N 1.150 124.042 122.820 0.121 0.000 1.968 34 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 34 A C 2.362 179.959 177.584 0.021 0.000 1.169 34 A CA 1.011 53.102 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 -0.505 119.998 120.500 0.005 0.000 2.115 35 R HA 0.023 4.363 4.340 -0.000 0.000 0.226 35 R C 2.158 178.469 176.300 0.018 0.000 1.100 35 R CA 1.032 57.133 56.100 0.001 0.000 0.980 35 R CB -0.305 29.988 30.300 -0.013 0.000 0.875 35 R HN 0.464 nan 8.270 nan 0.000 0.445 36 A N 0.558 123.390 122.820 0.020 0.000 2.206 36 A HA 0.048 4.368 4.320 -0.000 0.000 0.211 36 A C 1.727 179.385 177.584 0.123 0.000 1.158 36 A CA 0.606 52.698 52.037 0.091 0.000 0.761 36 A CB -0.056 19.027 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 0.065 0.000 2.607 37 L HA 0.283 4.623 4.340 -0.000 0.000 0.228 37 L C 1.280 178.181 176.870 0.053 0.000 1.123 37 L CA 0.575 55.441 54.840 0.043 0.000 0.890 37 L CB 0.207 42.151 42.059 -0.191 0.000 1.103 37 L HN 0.509 nan 8.230 nan 0.000 0.468 38 G N 0.103 108.929 108.800 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 -0.028 119.779 119.800 0.013 0.000 2.305 39 Q HA 0.393 4.733 4.340 -0.000 0.000 0.271 39 Q C -0.755 175.252 176.000 0.011 0.000 1.046 39 Q CA -0.715 55.094 55.803 0.010 0.000 0.798 39 Q CB 1.566 30.301 28.738 -0.006 0.000 1.286 39 Q HN 0.272 nan 8.270 nan 0.000 0.435 40 N N 2.882 121.593 118.700 0.018 0.000 3.112 40 N HA 0.280 5.020 4.740 -0.000 0.000 0.270 40 N C -2.471 173.047 175.510 0.012 0.000 1.385 40 N CA -1.097 51.959 53.050 0.011 0.000 0.986 40 N CB 0.833 39.328 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 -0.230 62.870 63.100 0.001 0.000 0.784 41 P CB 0.588 32.284 31.700 -0.006 0.000 0.913 42 T N -0.552 114.000 114.554 -0.003 0.000 2.856 42 T HA 0.068 4.418 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 -0.148 61.947 62.100 -0.009 0.000 1.083 42 T CB -0.056 68.810 68.868 -0.003 0.000 0.984 42 T HN 0.290 nan 8.240 nan 0.000 0.542 43 N N 0.873 119.561 118.700 -0.020 0.000 2.381 43 N HA 0.029 4.769 4.740 -0.000 0.000 0.182 43 N C 2.099 177.593 175.510 -0.026 0.000 1.025 43 N CA 0.793 53.827 53.050 -0.026 0.000 0.888 43 N CB -0.217 38.255 38.487 -0.025 0.000 0.965 43 N HN 0.789 nan 8.380 nan 0.000 0.438 44 A N 0.829 123.637 122.820 -0.020 0.000 2.014 44 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 44 A C 2.033 179.605 177.584 -0.022 0.000 1.163 44 A CA 0.960 52.985 52.037 -0.020 0.000 0.652 44 A CB -0.252 18.739 19.000 -0.015 0.000 0.808 44 A HN 0.340 nan 8.150 nan 0.000 0.449 45 E N -0.007 120.181 120.200 -0.020 0.000 2.112 45 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 45 E C 1.736 178.318 176.600 -0.030 0.000 0.979 45 E CA 0.876 57.264 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 1.215 121.764 120.570 -0.036 0.000 2.439 46 I HA -0.186 3.984 4.170 -0.000 0.000 0.251 46 I C 2.307 178.390 176.117 -0.057 0.000 1.139 46 I CA 0.719 61.988 61.300 -0.051 0.000 1.438 46 I CB -0.280 37.687 38.000 -0.055 0.000 1.085 46 I HN 0.145 nan 8.210 nan 0.000 0.427 47 N N 0.998 119.670 118.700 -0.045 0.000 2.135 47 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 47 N C 1.835 177.321 175.510 -0.040 0.000 1.027 47 N CA 1.287 54.310 53.050 -0.043 0.000 0.849 47 N CB 0.118 38.585 38.487 -0.035 0.000 1.002 47 N HN -0.074 nan 8.380 nan 0.000 0.425 48 K N 0.938 121.318 120.400 -0.034 0.000 2.002 48 K HA 0.021 4.341 4.320 -0.000 0.000 0.209 48 K C 2.038 178.618 176.600 -0.034 0.000 1.048 48 K CA 0.904 57.173 56.287 -0.030 0.000 0.930 48 K CB -0.862 31.624 32.500 -0.024 0.000 0.714 48 K HN 0.298 nan 8.250 nan 0.000 0.438 49 I N 1.117 121.665 120.570 -0.037 0.000 2.145 49 I HA -0.356 3.814 4.170 -0.000 0.000 0.244 49 I C 2.227 178.314 176.117 -0.050 0.000 1.075 49 I CA 1.268 62.544 61.300 -0.041 0.000 1.332 49 I CB -0.435 37.538 38.000 -0.046 0.000 1.033 49 I HN 0.075 nan 8.210 nan 0.000 0.410 50 L N 0.418 121.605 121.223 -0.060 0.000 1.971 50 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 50 L C 2.752 179.591 176.870 -0.053 0.000 1.072 50 L CA 1.961 56.760 54.840 -0.067 0.000 0.758 50 L CB -1.439 40.576 42.059 -0.074 0.000 0.889 50 L HN 0.344 nan 8.230 nan 0.000 0.433 51 G N -0.379 108.395 108.800 -0.044 0.000 2.422 51 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.218 51 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.218 51 G C 1.372 176.254 174.900 -0.031 0.000 1.146 51 G CA 0.610 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 1.343 120.025 118.700 -0.031 0.000 2.037 52 N HA -0.101 4.639 4.740 -0.000 0.000 0.196 52 N C -0.945 174.549 175.510 -0.027 0.000 1.034 52 N CA 1.373 54.407 53.050 -0.027 0.000 0.861 52 N CB -1.248 37.223 38.487 -0.027 0.000 1.039 52 N HN 0.276 nan 8.380 nan 0.000 0.427 53 P HA 0.101 nan 4.420 nan 0.000 0.259 53 P C -0.267 177.014 177.300 -0.033 0.000 1.480 53 P CA 0.288 63.368 63.100 -0.034 0.000 0.842 53 P CB -0.465 31.209 31.700 -0.043 0.000 1.513 54 S N -1.564 114.118 115.700 -0.030 0.000 3.486 54 S HA -0.257 4.213 4.470 -0.000 0.000 0.371 54 S C -0.006 174.574 174.600 -0.032 0.000 1.001 54 S CA 0.803 58.986 58.200 -0.027 0.000 1.164 54 S CB -2.658 60.528 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 -0.216 176.357 176.600 -0.045 0.000 0.994 55 K CA -0.420 55.839 56.287 -0.046 0.000 0.860 55 K CB 1.123 33.587 32.500 -0.061 0.000 1.099 55 K HN 0.498 nan 8.250 nan 0.000 0.448 56 E N 2.477 122.653 120.200 -0.041 0.000 2.115 56 E HA 0.059 4.409 4.350 -0.000 0.000 0.282 56 E C -0.220 176.355 176.600 -0.042 0.000 0.987 56 E CA -0.218 56.160 56.400 -0.037 0.000 0.797 56 E CB 1.244 30.926 29.700 -0.029 0.000 1.086 56 E HN 0.494 nan 8.360 nan 0.000 0.397 57 E N 2.472 122.645 120.200 -0.044 0.000 2.476 57 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 57 E C 0.907 177.485 176.600 -0.037 0.000 1.064 57 E CA 0.185 56.556 56.400 -0.048 0.000 0.866 57 E CB 0.273 29.940 29.700 -0.054 0.000 0.952 57 E HN 0.484 nan 8.360 nan 0.000 0.492 58 M N 0.159 119.741 119.600 -0.030 0.000 2.486 58 M HA 0.099 4.579 4.480 -0.000 0.000 0.264 58 M C 0.558 176.845 176.300 -0.021 0.000 1.125 58 M CA 0.658 55.944 55.300 -0.024 0.000 1.144 58 M CB -0.261 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 0.485 119.171 118.700 -0.022 0.000 2.459 59 N HA 0.467 5.207 4.740 -0.000 0.000 0.288 59 N C -0.472 175.026 175.510 -0.021 0.000 1.186 59 N CA -0.250 52.789 53.050 -0.019 0.000 0.917 59 N CB 1.218 39.694 38.487 -0.018 0.000 1.219 59 N HN 0.036 nan 8.380 nan 0.000 0.525 60 A N 0.274 123.085 122.820 -0.016 0.000 2.587 60 A HA 0.404 4.724 4.320 -0.000 0.000 0.233 60 A C 0.038 177.609 177.584 -0.021 0.000 1.049 60 A CA 0.373 52.401 52.037 -0.016 0.000 0.754 60 A CB -0.295 18.700 19.000 -0.010 0.000 0.977 60 A HN 0.733 nan 8.150 nan 0.000 0.509 61 A N 0.830 123.636 122.820 -0.024 0.000 2.539 61 A HA 0.881 5.201 4.320 -0.000 0.000 0.296 61 A C -0.155 177.413 177.584 -0.025 0.000 1.073 61 A CA 0.051 52.068 52.037 -0.032 0.000 0.700 61 A CB 1.333 20.302 19.000 -0.051 0.000 1.296 61 A HN 2.500 nan 8.150 nan 0.000 0.405 62 A N 0.636 123.440 122.820 -0.026 0.000 2.486 62 A HA 0.968 5.288 4.320 -0.000 0.000 0.289 62 A C -0.839 176.732 177.584 -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 0.973 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 0.468 4.638 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 40.706 38.000 -0.063 0.000 1.286 63 I HN 0.859 nan 8.210 nan 0.000 0.459 64 T N -1.075 113.509 114.554 0.050 0.000 2.876 64 T HA 0.376 4.726 4.350 -0.000 0.000 0.289 64 T C 0.425 175.202 174.700 0.129 0.000 1.014 64 T CA -0.575 61.585 62.100 0.100 0.000 0.986 64 T CB 1.589 70.505 68.868 0.080 0.000 1.021 64 T HN 0.564 nan 8.240 nan 0.000 0.458 65 F N 1.903 121.866 119.950 0.022 0.000 2.250 65 F HA -0.005 4.522 4.527 -0.000 0.000 0.301 65 F C 1.822 177.673 175.800 0.085 0.000 1.077 65 F CA 1.360 59.379 58.000 0.033 0.000 1.348 65 F CB 0.012 39.074 39.000 0.102 0.000 1.040 65 F HN 0.677 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 -0.098 4.252 4.350 -0.000 0.000 0.196 66 E C 1.544 178.081 176.600 -0.105 0.000 1.047 66 E CA 0.959 57.285 56.400 -0.123 0.000 0.869 66 E CB -0.068 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 -1.217 118.942 120.200 -0.068 0.000 2.372 67 E HA 0.054 4.404 4.350 -0.000 0.000 0.201 67 E C 1.001 177.577 176.600 -0.039 0.000 0.938 67 E CA -0.123 56.241 56.400 -0.060 0.000 0.944 67 E CB 0.064 29.728 29.700 -0.061 0.000 0.937 67 E HN 0.123 nan 8.360 nan 0.000 0.495 68 F N 1.522 121.338 119.950 -0.223 0.000 2.234 68 F HA 0.009 4.536 4.527 -0.000 0.000 0.296 68 F C 1.893 177.590 175.800 -0.172 0.000 1.089 68 F CA 0.384 58.237 58.000 -0.244 0.000 1.343 68 F CB -0.145 38.579 39.000 -0.460 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 -0.027 0.000 1.976 69 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 69 L C -0.770 176.091 176.870 -0.015 0.000 1.071 69 L CA 2.257 57.050 54.840 -0.079 0.000 0.746 69 L CB -2.000 39.810 42.059 -0.416 0.000 0.890 69 L HN -0.066 nan 8.230 nan 0.000 0.432 70 P HA -0.130 nan 4.420 nan 0.000 0.223 70 P C 1.845 179.144 177.300 -0.002 0.000 1.151 70 P CA 1.568 64.656 63.100 -0.020 0.000 0.787 70 P CB -0.173 31.507 31.700 -0.033 0.000 0.788 71 M N -1.648 117.960 119.600 0.013 0.000 2.349 71 M HA -0.034 4.446 4.480 -0.000 0.000 0.266 71 M C 1.887 178.210 176.300 0.039 0.000 1.076 71 M CA 1.069 56.370 55.300 0.001 0.000 1.126 71 M CB -0.574 31.990 32.600 -0.060 0.000 1.392 71 M HN -0.062 nan 8.290 nan 0.000 0.440 72 L N 0.469 121.751 121.223 0.099 0.000 2.240 72 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 72 L C 2.071 178.939 176.870 -0.003 0.000 1.106 72 L CA 1.779 56.653 54.840 0.057 0.000 0.793 72 L CB -0.299 41.781 42.059 0.035 0.000 0.927 72 L HN 0.262 nan 8.230 nan 0.000 0.446 73 Q N -1.015 118.790 119.800 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 0.009 0.000 0.944 73 Q CA 0.866 56.675 55.803 0.010 0.000 0.908 73 Q CB -0.062 28.687 28.738 0.019 0.000 1.002 73 Q HN 0.626 nan 8.270 nan 0.000 0.493 74 A N 0.558 123.380 122.820 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 0.949 52.986 52.037 -0.001 0.000 0.724 74 A CB -0.110 18.885 19.000 -0.008 0.000 0.826 74 A HN 0.310 nan 8.150 nan 0.000 0.463 75 A N -0.490 122.330 122.820 0.000 0.000 2.132 75 A HA 0.462 4.782 4.320 -0.000 0.000 0.213 75 A C 2.144 179.731 177.584 0.005 0.000 1.154 75 A CA 1.106 53.144 52.037 0.001 0.000 0.753 75 A CB -0.486 18.515 19.000 0.001 0.000 0.826 75 A HN 0.842 nan 8.150 nan 0.000 0.469 76 A N 0.415 123.238 122.820 0.005 0.000 2.168 76 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 76 A C 1.555 179.151 177.584 0.020 0.000 1.152 76 A CA 1.081 53.125 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 0.693 119.403 118.700 0.017 0.000 2.446 77 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 77 N C 0.300 175.820 175.510 0.017 0.000 1.054 77 N CA 0.515 53.575 53.050 0.017 0.000 0.905 77 N CB -0.184 38.311 38.487 0.012 0.000 0.973 77 N HN 0.425 nan 8.380 nan 0.000 0.448 78 N N 1.363 120.074 118.700 0.017 0.000 2.383 78 N HA -0.029 4.710 4.740 -0.000 0.000 0.192 78 N C 1.302 176.830 175.510 0.030 0.000 1.141 78 N CA 0.201 53.263 53.050 0.020 0.000 0.851 78 N CB 0.196 38.693 38.487 0.015 0.000 0.976 78 N HN 0.552 nan 8.380 nan 0.000 0.465 79 K N 0.000 120.420 120.400 0.033 0.000 2.486 79 K HA 0.036 4.356 4.320 -0.000 0.000 0.194 79 K C 0.034 176.664 176.600 0.049 0.000 1.033 79 K CA 0.714 57.029 56.287 0.046 0.000 1.004 79 K CB 0.220 32.747 32.500 0.045 0.000 0.798 79 K HN -0.167 nan 8.250 nan 0.000 0.495 80 D N 1.653 122.074 120.400 0.035 0.000 2.363 80 D HA -0.111 4.529 4.640 -0.000 0.000 0.226 80 D C 1.461 177.771 176.300 0.017 0.000 1.020 80 D CA 0.669 54.684 54.000 0.026 0.000 0.892 80 D CB 0.271 41.080 40.800 0.016 0.000 0.900 80 D HN 0.462 nan 8.370 nan 0.000 0.531 81 Q N 0.416 120.233 119.800 0.030 0.000 2.425 81 Q HA 0.057 4.396 4.340 -0.000 0.000 0.204 81 Q C 0.811 176.841 176.000 0.049 0.000 0.933 81 Q CA 0.084 55.902 55.803 0.026 0.000 0.939 81 Q CB 0.253 29.017 28.738 0.043 0.000 1.044 81 Q HN 0.065 nan 8.270 nan 0.000 0.513 82 G N 1.177 110.032 108.800 0.092 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 -0.515 174.423 174.900 0.064 0.000 0.884 82 G CA -0.182 45.038 45.100 0.200 0.000 1.916 82 G HN 0.112 nan 8.290 nan 0.000 0.618 83 T N 0.700 115.099 114.554 -0.259 0.000 2.744 83 T HA 0.330 4.680 4.350 -0.000 0.000 0.291 83 T C 1.206 175.494 174.700 -0.686 0.000 0.957 83 T CA -0.844 61.057 62.100 -0.332 0.000 1.002 83 T CB 0.249 68.923 68.868 -0.323 0.000 0.919 83 T HN 0.428 nan 8.240 nan 0.000 0.468 84 F N 3.224 122.985 119.950 -0.313 0.000 2.748 84 F HA 0.350 4.877 4.527 -0.000 0.000 0.299 84 F C 1.609 177.335 175.800 -0.123 0.000 1.154 84 F CA 0.021 57.952 58.000 -0.114 0.000 1.446 84 F CB -0.474 38.579 39.000 0.088 0.000 1.112 84 F HN 0.506 nan 8.300 nan 0.000 0.584 85 E N 1.282 121.063 120.200 -0.698 0.000 2.107 85 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 85 E C 1.291 177.722 176.600 -0.282 0.000 0.982 85 E CA 1.667 57.759 56.400 -0.514 0.000 0.809 85 E CB -0.336 29.074 29.700 -0.485 0.000 0.756 85 E HN 0.526 nan 8.360 nan 0.000 0.459 86 D N -1.111 119.070 120.400 -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 0.483 54.329 54.000 -0.257 0.000 0.876 86 D CB 0.002 40.608 40.800 -0.324 0.000 0.927 86 D HN 0.207 nan 8.370 nan 0.000 0.519 87 F N -0.084 119.855 119.950 -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 0.159 58.156 58.000 -0.006 0.000 1.343 87 F CB 0.025 39.045 39.000 0.033 0.000 1.040 87 F HN -0.123 nan 8.300 nan 0.000 0.498 88 V N -0.129 119.905 119.914 0.199 0.000 2.719 88 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 88 V C 1.682 177.814 176.094 0.064 0.000 1.065 88 V CA 1.480 63.874 62.300 0.156 0.000 1.086 88 V CB -0.436 31.518 31.823 0.217 0.000 0.700 88 V HN 0.290 nan 8.190 nan 0.000 0.467 89 E N 0.573 120.790 120.200 0.027 0.000 2.285 89 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 89 E C 2.302 178.896 176.600 -0.009 0.000 0.997 89 E CA 0.832 57.237 56.400 0.008 0.000 0.845 89 E CB -0.282 29.404 29.700 -0.023 0.000 0.782 89 E HN 0.621 nan 8.360 nan 0.000 0.491 90 G N 1.338 110.128 108.800 -0.016 0.000 2.421 90 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.216 90 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.216 90 G C 1.510 176.359 174.900 -0.085 0.000 1.171 90 G CA 0.415 45.495 45.100 -0.033 0.000 0.775 90 G HN 0.107 nan 8.290 nan 0.000 0.543 91 L N -0.181 120.917 121.223 -0.208 0.000 2.395 91 L HA 0.148 4.487 4.340 -0.000 0.000 0.218 91 L C 2.730 179.315 176.870 -0.476 0.000 1.130 91 L CA 0.363 54.932 54.840 -0.452 0.000 0.826 91 L CB -0.112 41.394 42.059 -0.922 0.000 0.941 91 L HN 0.114 nan 8.230 nan 0.000 0.451 92 R N 0.105 120.493 120.500 -0.187 0.000 2.193 92 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 92 R C 1.628 178.002 176.300 0.123 0.000 1.055 92 R CA 0.955 57.135 56.100 0.133 0.000 0.995 92 R CB -0.314 30.090 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 0.041 4.161 4.120 -0.000 0.000 0.267 93 V C 1.384 177.578 176.094 0.168 0.000 1.213 93 V CA 0.808 63.168 62.300 0.100 0.000 1.149 93 V CB -0.535 31.329 31.823 0.068 0.000 0.822 93 V HN 0.280 nan 8.190 nan 0.000 0.462 94 F N 1.767 121.703 119.950 -0.022 0.000 2.754 94 F HA 0.137 4.664 4.527 -0.000 0.000 0.297 94 F C 0.551 176.370 175.800 0.031 0.000 1.122 94 F CA -0.124 57.869 58.000 -0.012 0.000 1.400 94 F CB 0.572 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 -0.229 120.191 120.400 0.035 0.000 2.934 95 D HA 0.286 4.926 4.640 -0.000 0.000 0.230 95 D C -1.053 175.269 176.300 0.035 0.000 1.204 95 D CA -1.044 52.934 54.000 -0.036 0.000 0.873 95 D CB 1.142 41.946 40.800 0.006 0.000 1.645 95 D HN -0.124 nan 8.370 nan 0.000 0.502 96 K N 0.759 121.156 120.400 -0.005 0.000 2.188 96 K HA 0.393 4.713 4.320 -0.000 0.000 0.246 96 K C -0.117 176.495 176.600 0.021 0.000 1.026 96 K CA -0.408 55.885 56.287 0.010 0.000 0.871 96 K CB 0.076 32.570 32.500 -0.009 0.000 1.042 96 K HN 0.627 nan 8.250 nan 0.000 0.509 97 E N -2.167 118.043 120.200 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 57.198 56.400 0.014 0.000 2.235 97 E CB -0.662 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 2.069 110.879 108.800 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 -0.279 174.622 174.900 0.002 0.000 1.014 98 G CA 0.186 45.297 45.100 0.019 0.000 1.797 98 G HN 0.348 nan 8.290 nan 0.000 0.637 99 N N 0.217 118.912 118.700 -0.009 0.000 2.516 99 N HA 0.164 4.904 4.740 -0.000 0.000 0.268 99 N C -0.248 175.184 175.510 -0.131 0.000 1.096 99 N CA -0.528 52.487 53.050 -0.058 0.000 0.954 99 N CB 1.693 40.147 38.487 -0.056 0.000 1.676 99 N HN 0.112 nan 8.380 nan 0.000 0.490 100 G N 1.797 110.421 108.800 -0.294 0.000 2.985 100 G HA2 0.274 4.233 3.960 -0.000 0.000 0.282 100 G HA3 0.274 4.233 3.960 -0.000 0.000 0.282 100 G C -0.195 174.129 174.900 -0.960 0.000 0.791 100 G CA 0.174 44.741 45.100 -0.890 0.000 1.934 100 G HN 0.492 nan 8.290 nan 0.000 0.563 101 T N -1.329 112.976 114.554 -0.415 0.000 2.890 101 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 101 T C -0.425 174.321 174.700 0.077 0.000 0.993 101 T CA -0.721 61.287 62.100 -0.154 0.000 0.979 101 T CB 1.871 70.675 68.868 -0.105 0.000 0.967 101 T HN 0.058 nan 8.240 nan 0.000 0.441 102 V N 5.047 125.067 119.914 0.177 0.000 2.509 102 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 102 V C 0.804 176.900 176.094 0.004 0.000 1.047 102 V CA -0.865 61.513 62.300 0.129 0.000 0.952 102 V CB 1.061 33.024 31.823 0.234 0.000 0.988 102 V HN 0.929 nan 8.190 nan 0.000 0.469 103 M N 3.321 122.889 119.600 -0.054 0.000 2.239 103 M HA 0.170 4.650 4.480 -0.000 0.000 0.348 103 M C 1.683 177.949 176.300 -0.058 0.000 1.239 103 M CA 0.626 55.889 55.300 -0.060 0.000 1.114 103 M CB 0.409 32.963 32.600 -0.076 0.000 1.641 103 M HN 0.889 nan 8.290 nan 0.000 0.453 104 G N 2.238 110.998 108.800 -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 1.379 176.202 174.900 -0.128 0.000 1.210 104 G CA 1.349 46.395 45.100 -0.089 0.000 0.783 104 G HN 0.878 nan 8.290 nan 0.000 0.609 105 A N 0.120 122.845 122.820 -0.159 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 -0.305 0.000 1.154 105 A CA 1.774 53.602 52.037 -0.347 0.000 0.701 105 A CB -0.258 18.590 19.000 -0.255 0.000 0.789 105 A HN 0.564 nan 8.150 nan 0.000 0.465 106 E N -0.615 119.542 120.200 -0.072 0.000 2.072 106 E HA -0.069 4.281 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 0.911 57.374 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 0.706 122.016 121.223 0.145 0.000 2.179 107 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 107 L C 2.292 179.161 176.870 -0.002 0.000 1.096 107 L CA 0.721 55.621 54.840 0.101 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 -1.329 119.120 120.500 -0.084 0.000 2.090 108 R HA -0.111 4.229 4.340 -0.000 0.000 0.228 108 R C 1.952 178.252 176.300 0.000 0.000 1.110 108 R CA 1.522 57.567 56.100 -0.091 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 -0.615 118.482 119.070 0.046 0.000 2.470 109 H HA 0.021 4.577 4.556 -0.000 0.000 0.289 109 H C 2.009 177.357 175.328 0.034 0.000 1.033 109 H CA 0.513 56.584 56.048 0.040 0.000 1.331 109 H CB 0.411 30.202 29.762 0.048 0.000 1.414 109 H HN -0.069 nan 8.280 nan 0.000 0.545 110 V N 0.721 120.722 119.914 0.145 0.000 2.548 110 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 110 V C 2.047 178.144 176.094 0.005 0.000 1.055 110 V CA 1.017 63.347 62.300 0.049 0.000 1.065 110 V CB -0.144 31.654 31.823 -0.042 0.000 0.681 110 V HN 0.279 nan 8.190 nan 0.000 0.462 111 L N 0.268 121.500 121.223 0.014 0.000 2.313 111 L HA 0.184 4.524 4.340 -0.000 0.000 0.214 111 L C 2.197 179.081 176.870 0.023 0.000 1.119 111 L CA 1.840 56.685 54.840 0.008 0.000 0.809 111 L CB -0.515 41.557 42.059 0.021 0.000 0.933 111 L HN 0.205 nan 8.230 nan 0.000 0.449 112 A N -1.761 121.087 122.820 0.047 0.000 1.997 112 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 112 A C 2.075 179.680 177.584 0.034 0.000 1.178 112 A CA 1.243 53.307 52.037 0.046 0.000 0.698 112 A CB -0.535 18.509 19.000 0.073 0.000 0.842 112 A HN 0.473 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 0.464 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 -0.179 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 2.303 123.530 121.223 0.006 0.000 2.283 114 L HA 0.628 4.967 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 0.017 54.853 54.840 -0.007 0.000 0.848 114 L CB 0.644 42.692 42.059 -0.019 0.000 1.226 114 L HN 0.577 nan 8.230 nan 0.000 0.429 115 G N 3.391 112.184 108.800 -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 -0.127 174.767 174.900 -0.010 0.000 1.322 115 G CA -0.503 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 -0.012 0.000 2.129 116 E HA 0.300 4.650 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 -0.459 55.934 56.400 -0.012 0.000 0.867 116 E CB 0.656 30.347 29.700 -0.015 0.000 1.056 116 E HN 0.225 nan 8.360 nan 0.000 0.404 117 K N 3.777 124.174 120.400 -0.005 0.000 2.395 117 K HA 0.065 4.385 4.320 -0.000 0.000 0.283 117 K C 0.060 176.662 176.600 0.003 0.000 1.068 117 K CA 0.332 56.620 56.287 0.001 0.000 1.039 117 K CB 0.181 32.682 32.500 0.001 0.000 0.924 117 K HN 0.371 nan 8.250 nan 0.000 0.468 118 M N 2.053 121.657 119.600 0.007 0.000 2.264 118 M HA 0.091 4.571 4.480 -0.000 0.000 0.352 118 M C 0.870 177.181 176.300 0.019 0.000 1.173 118 M CA -0.666 54.640 55.300 0.011 0.000 1.075 118 M CB 0.896 33.503 32.600 0.013 0.000 1.621 118 M HN 0.589 nan 8.290 nan 0.000 0.457 119 T N -0.967 113.597 114.554 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 -0.156 61.957 62.100 0.022 0.000 1.095 119 T CB 0.973 69.852 68.868 0.018 0.000 0.987 119 T HN 0.698 nan 8.240 nan 0.000 0.546 120 E N 0.178 120.398 120.200 0.034 0.000 2.347 120 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 120 E C 1.939 178.559 176.600 0.033 0.000 1.008 120 E CA 1.121 57.545 56.400 0.040 0.000 0.852 120 E CB -0.195 29.534 29.700 0.050 0.000 0.783 120 E HN 0.884 nan 8.360 nan 0.000 0.505 121 E N 0.314 120.531 120.200 0.028 0.000 2.072 121 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 121 E C 1.524 178.141 176.600 0.028 0.000 0.985 121 E CA 1.183 57.599 56.400 0.026 0.000 0.801 121 E CB 0.020 29.733 29.700 0.023 0.000 0.750 121 E HN 0.364 nan 8.360 nan 0.000 0.452 122 E N -0.153 120.064 120.200 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 0.915 57.334 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 1.446 121.384 119.914 0.040 0.000 2.427 123 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 123 V C 1.849 177.968 176.094 0.041 0.000 1.051 123 V CA 1.740 64.067 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 -0.026 120.194 120.200 0.033 0.000 2.208 124 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 124 E C 2.073 178.696 176.600 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 0.269 120.495 120.200 0.044 0.000 2.358 125 E HA -0.041 4.309 4.350 -0.000 0.000 0.195 125 E C 1.555 178.198 176.600 0.071 0.000 1.010 125 E CA 0.392 56.821 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 -0.006 121.276 121.223 0.097 0.000 2.585 126 L HA 0.108 4.448 4.340 -0.000 0.000 0.226 126 L C 1.578 178.601 176.870 0.255 0.000 1.113 126 L CA 0.019 54.961 54.840 0.170 0.000 0.876 126 L CB 0.217 42.390 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 0.816 177.155 176.300 0.066 0.000 1.091 127 M CA 0.280 55.624 55.300 0.072 0.000 1.049 127 M CB -0.403 32.181 32.600 -0.027 0.000 1.406 127 M HN -0.032 nan 8.290 nan 0.000 0.498 128 K N 1.725 122.164 120.400 0.066 0.000 2.315 128 K HA 0.266 4.586 4.320 -0.000 0.000 0.281 128 K C 0.922 177.554 176.600 0.053 0.000 1.086 128 K CA 1.040 57.355 56.287 0.046 0.000 1.042 128 K CB -0.212 32.312 32.500 0.039 0.000 0.949 128 K HN 0.478 nan 8.250 nan 0.000 0.450 129 G N 3.522 112.350 108.800 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 0.063 45.191 45.100 0.046 0.000 0.651 129 G HN 0.599 nan 8.290 nan 0.000 0.494 130 Q N 0.475 120.345 119.800 0.117 0.000 2.376 130 Q HA 0.334 4.674 4.340 -0.000 0.000 0.206 130 Q C 0.962 177.007 176.000 0.075 0.000 0.921 130 Q CA 0.931 56.831 55.803 0.162 0.000 0.911 130 Q CB 0.538 29.462 28.738 0.309 0.000 1.032 130 Q HN 0.619 nan 8.270 nan 0.000 0.510 131 E N 2.307 122.523 120.200 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 0.693 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 2.328 122.727 120.400 -0.001 0.000 2.511 132 D HA -0.022 4.618 4.640 -0.000 0.000 0.276 132 D C 0.758 177.053 176.300 -0.008 0.000 1.220 132 D CA -0.262 53.738 54.000 -0.000 0.000 1.077 132 D CB 0.805 41.608 40.800 0.003 0.000 1.126 132 D HN 0.420 nan 8.370 nan 0.000 0.583 133 S N -0.806 114.890 115.700 -0.006 0.000 2.603 133 S HA -0.150 4.320 4.470 -0.000 0.000 0.229 133 S C 1.135 175.728 174.600 -0.011 0.000 0.972 133 S CA 0.322 58.517 58.200 -0.008 0.000 0.935 133 S CB -0.800 62.397 63.200 -0.005 0.000 0.769 133 S HN 0.558 nan 8.310 nan 0.000 0.536 134 N N 1.750 120.442 118.700 -0.013 0.000 2.494 134 N HA 0.104 4.843 4.740 -0.000 0.000 0.182 134 N C 1.339 176.836 175.510 -0.022 0.000 1.076 134 N CA 0.873 53.913 53.050 -0.016 0.000 0.908 134 N CB -1.138 37.338 38.487 -0.017 0.000 0.967 134 N HN 0.650 nan 8.380 nan 0.000 0.449 135 G N -0.780 108.005 108.800 -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 0.790 120.067 119.300 -0.039 0.000 2.346 136 C HA 0.607 5.067 4.460 -0.000 0.000 0.326 136 C C 0.640 175.601 174.990 -0.048 0.000 1.224 136 C CA -1.079 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 3.870 124.406 120.570 -0.057 0.000 2.322 137 I HA 0.163 4.333 4.170 -0.000 0.000 0.292 137 I C 0.561 176.645 176.117 -0.055 0.000 1.060 137 I CA 0.264 61.517 61.300 -0.078 0.000 1.309 137 I CB 0.192 38.095 38.000 -0.162 0.000 1.415 137 I HN 0.646 nan 8.210 nan 0.000 0.492 138 N N 6.871 125.544 118.700 -0.047 0.000 2.399 138 N HA -0.013 4.726 4.740 -0.000 0.000 0.259 138 N C 0.503 176.027 175.510 0.025 0.000 1.160 138 N CA -0.171 52.818 53.050 -0.101 0.000 0.946 138 N CB 0.612 39.057 38.487 -0.070 0.000 1.156 138 N HN 0.592 nan 8.380 nan 0.000 0.489 139 Y N 2.084 122.466 120.300 0.137 0.000 2.529 139 Y HA 0.226 4.776 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 -0.144 58.122 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 1.395 121.666 120.200 0.118 0.000 2.072 140 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 140 E C 2.266 178.883 176.600 0.029 0.000 0.982 140 E CA 0.985 57.449 56.400 0.106 0.000 0.803 140 E CB -0.095 29.610 29.700 0.009 0.000 0.755 140 E HN 0.582 nan 8.360 nan 0.000 0.453 141 A N 0.580 123.386 122.820 -0.023 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 -0.261 0.000 1.163 141 A CA 0.226 52.132 52.037 -0.218 0.000 0.676 141 A CB -0.404 18.517 19.000 -0.131 0.000 0.818 141 A HN 0.301 nan 8.150 nan 0.000 0.453 142 F N 0.718 120.620 119.950 -0.080 0.000 2.146 142 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 142 F C 1.912 177.728 175.800 0.027 0.000 1.096 142 F CA 1.877 59.894 58.000 0.028 0.000 1.275 142 F CB -0.188 38.876 39.000 0.107 0.000 1.008 142 F HN 0.002 nan 8.300 nan 0.000 0.480 143 V N 0.790 120.621 119.914 -0.138 0.000 2.871 143 V HA -0.175 3.944 4.120 -0.000 0.000 0.256 143 V C 2.396 178.394 176.094 -0.159 0.000 1.082 143 V CA 1.665 63.826 62.300 -0.232 0.000 1.105 143 V CB -0.681 31.166 31.823 0.039 0.000 0.713 143 V HN 0.321 nan 8.190 nan 0.000 0.473 144 K N 0.134 120.440 120.400 -0.157 0.000 2.057 144 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 144 K C 2.031 178.558 176.600 -0.122 0.000 1.050 144 K CA 1.763 57.948 56.287 -0.171 0.000 0.935 144 K CB -0.191 32.158 32.500 -0.250 0.000 0.715 144 K HN 0.631 nan 8.250 nan 0.000 0.439 145 H N -0.433 118.592 119.070 -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 -0.127 0.000 1.015 145 H CA 0.387 56.392 56.048 -0.072 0.000 1.298 145 H CB 0.364 30.111 29.762 -0.024 0.000 1.411 145 H HN 0.137 nan 8.280 nan 0.000 0.556 146 I N 0.473 120.961 120.570 -0.136 0.000 2.617 146 I HA -0.145 4.025 4.170 -0.000 0.000 0.256 146 I C 1.490 177.525 176.117 -0.136 0.000 1.167 146 I CA 1.315 62.489 61.300 -0.210 0.000 1.469 146 I CB -0.398 37.329 38.000 -0.455 0.000 1.098 146 I HN 0.397 nan 8.210 nan 0.000 0.436 147 M N -0.561 118.975 119.600 -0.106 0.000 2.505 147 M HA 0.065 4.545 4.480 -0.000 0.000 0.230 147 M C 1.566 177.843 176.300 -0.038 0.000 1.153 147 M CA 0.168 55.431 55.300 -0.062 0.000 0.997 147 M CB -0.018 32.553 32.600 -0.049 0.000 1.606 147 M HN -0.035 nan 8.290 nan 0.000 0.481 148 S N -0.391 115.298 115.700 -0.017 0.000 2.501 148 S HA 0.085 4.555 4.470 -0.000 0.000 0.220 148 S C 0.710 175.310 174.600 -0.000 0.000 0.997 148 S CA -0.049 58.153 58.200 0.004 0.000 0.919 148 S CB 0.404 63.630 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