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 2qo5_1_A DATA FIRST_RESID 0 DATA SEQUENCE SAFSGTWQVY AQENYEEFLR AISLPEEVIK LAKDVKPVTE IQQNGSDFTI DATA SEQUENCE TSKTPGKTVT NSFTIGKEAE ITTMDGKKLK CIVKLDGGKL VTRTDRFSHI DATA SEQUENCE QEIKAGEMVE TLTVGGTTMI RKSKKILVP 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.658 174.600 0.097 0.000 1.055 0 S CA 0.000 58.234 58.200 0.056 0.000 1.107 0 S CB 0.000 63.214 63.200 0.024 0.000 0.593 1 A N 1.315 124.165 122.820 0.049 0.000 1.940 1 A HA 0.154 4.508 4.320 0.057 0.000 0.219 1 A C 1.404 178.953 177.584 -0.058 0.000 1.176 1 A CA 1.715 53.696 52.037 -0.093 0.000 0.631 1 A CB -0.952 17.854 19.000 -0.324 0.000 0.814 1 A HN 0.642 nan 8.150 nan 0.000 0.446 2 F N 0.518 120.615 119.950 0.245 0.000 2.789 2 F HA 0.148 4.717 4.527 0.069 0.000 0.300 2 F C 1.172 177.241 175.800 0.447 0.000 1.132 2 F CA 0.089 58.244 58.000 0.259 0.000 1.404 2 F CB -0.171 38.964 39.000 0.225 0.000 1.114 2 F HN -0.100 nan 8.300 nan 0.000 0.584 3 S N 0.345 116.332 115.700 0.478 0.000 2.562 3 S HA 0.529 5.033 4.470 0.057 0.000 0.281 3 S C 0.643 175.457 174.600 0.357 0.000 1.333 3 S CA 0.308 58.723 58.200 0.357 0.000 1.052 3 S CB 0.599 63.895 63.200 0.160 0.000 0.884 3 S HN 0.607 nan 8.310 nan 0.000 0.506 4 G N 1.844 110.806 108.800 0.271 0.000 2.316 4 G HA2 0.086 4.080 3.960 0.057 0.000 0.349 4 G HA3 0.086 4.080 3.960 0.057 0.000 0.349 4 G C -1.065 173.844 174.900 0.015 0.000 1.274 4 G CA -0.912 44.205 45.100 0.027 0.000 1.018 4 G HN 0.705 nan 8.290 nan 0.000 0.486 5 T N 0.653 115.061 114.554 -0.244 0.000 2.797 5 T HA 0.643 5.027 4.350 0.057 0.000 0.279 5 T C -1.073 173.424 174.700 -0.339 0.000 0.991 5 T CA 0.122 62.149 62.100 -0.120 0.000 0.979 5 T CB 0.984 69.810 68.868 -0.070 0.000 0.943 5 T HN 0.525 nan 8.240 nan 0.000 0.444 6 W N 1.420 122.757 121.300 0.062 0.000 2.864 6 W HA 0.641 5.339 4.660 0.064 0.000 0.343 6 W C -0.118 176.440 176.519 0.064 0.000 1.109 6 W CA -0.893 56.495 57.345 0.071 0.000 1.192 6 W CB 1.548 31.066 29.460 0.095 0.000 1.426 6 W HN 0.466 nan 8.180 nan 0.000 0.529 7 Q N 1.302 121.277 119.800 0.293 0.000 2.323 7 Q HA 0.538 4.912 4.340 0.057 0.000 0.271 7 Q C -1.085 175.053 176.000 0.230 0.000 1.048 7 Q CA -0.698 55.228 55.803 0.206 0.000 0.792 7 Q CB 2.224 31.038 28.738 0.127 0.000 1.280 7 Q HN 0.385 nan 8.270 nan 0.000 0.441 8 V N 5.406 125.410 119.914 0.150 0.000 2.617 8 V HA -0.104 4.050 4.120 0.057 0.000 0.304 8 V C 0.186 176.351 176.094 0.118 0.000 1.040 8 V CA 1.079 63.427 62.300 0.079 0.000 1.149 8 V CB -0.264 31.544 31.823 -0.026 0.000 0.914 8 V HN 0.914 nan 8.190 nan 0.000 0.487 9 Y N 2.882 123.182 120.300 0.001 0.000 2.425 9 Y HA 0.802 5.385 4.550 0.056 0.000 0.261 9 Y C 0.352 176.237 175.900 -0.025 0.000 1.084 9 Y CA 0.088 58.184 58.100 -0.006 0.000 1.248 9 Y CB 0.410 38.878 38.460 0.014 0.000 1.270 9 Y HN 0.560 nan 8.280 nan 0.000 0.524 10 A N 1.403 123.806 122.820 -0.695 0.000 2.488 10 A HA 0.734 5.088 4.320 0.057 0.000 0.298 10 A C -1.466 175.890 177.584 -0.381 0.000 1.044 10 A CA -0.728 50.990 52.037 -0.532 0.000 0.693 10 A CB 1.516 20.090 19.000 -0.710 0.000 1.272 10 A HN 0.350 nan 8.150 nan 0.000 0.402 11 Q N 0.997 120.647 119.800 -0.251 0.000 2.359 11 Q HA 0.542 4.916 4.340 0.057 0.000 0.274 11 Q C -1.465 174.478 176.000 -0.096 0.000 1.074 11 Q CA -0.610 55.076 55.803 -0.194 0.000 0.810 11 Q CB 2.991 31.567 28.738 -0.270 0.000 1.342 11 Q HN 0.771 nan 8.270 nan 0.000 0.427 12 E N 1.152 121.316 120.200 -0.059 0.000 2.199 12 E HA 0.270 4.654 4.350 0.057 0.000 0.265 12 E C -0.964 175.655 176.600 0.031 0.000 0.882 12 E CA -0.576 55.815 56.400 -0.016 0.000 0.759 12 E CB 1.139 30.817 29.700 -0.037 0.000 1.148 12 E HN 0.640 nan 8.360 nan 0.000 0.412 13 N N 1.264 120.004 118.700 0.067 0.000 2.754 13 N HA -0.303 4.471 4.740 0.057 0.000 0.248 13 N C 0.016 175.624 175.510 0.164 0.000 1.093 13 N CA 0.275 53.382 53.050 0.095 0.000 0.699 13 N CB -1.120 37.410 38.487 0.072 0.000 1.016 13 N HN 0.566 nan 8.380 nan 0.000 0.552 14 Y N 0.832 121.152 120.300 0.034 0.000 2.109 14 Y HA -0.134 4.449 4.550 0.055 0.000 0.285 14 Y C 2.290 178.255 175.900 0.107 0.000 1.131 14 Y CA 2.144 60.280 58.100 0.059 0.000 1.121 14 Y CB -0.247 38.224 38.460 0.018 0.000 0.987 14 Y HN 0.340 nan 8.280 nan 0.000 0.495 15 E N -0.136 120.029 120.200 -0.059 0.000 2.085 15 E HA -0.272 4.112 4.350 0.057 0.000 0.194 15 E C 1.832 178.386 176.600 -0.077 0.000 0.994 15 E CA 1.757 58.064 56.400 -0.156 0.000 0.801 15 E CB -0.033 29.640 29.700 -0.044 0.000 0.743 15 E HN 0.616 nan 8.360 nan 0.000 0.453 16 E N -0.135 120.070 120.200 0.008 0.000 2.077 16 E HA -0.163 4.221 4.350 0.057 0.000 0.193 16 E C 1.611 178.232 176.600 0.035 0.000 0.989 16 E CA 1.130 57.542 56.400 0.021 0.000 0.800 16 E CB -0.315 29.414 29.700 0.049 0.000 0.746 16 E HN 0.310 nan 8.360 nan 0.000 0.452 17 F N 0.832 120.749 119.950 -0.055 0.000 2.146 17 F HA -0.108 4.452 4.527 0.055 0.000 0.298 17 F C 1.651 177.400 175.800 -0.086 0.000 1.096 17 F CA 1.173 59.144 58.000 -0.048 0.000 1.275 17 F CB -0.024 38.967 39.000 -0.016 0.000 1.008 17 F HN -0.050 nan 8.300 nan 0.000 0.480 18 L N -0.189 120.971 121.223 -0.106 0.000 2.083 18 L HA -0.199 4.175 4.340 0.057 0.000 0.209 18 L C 2.605 179.345 176.870 -0.218 0.000 1.083 18 L CA 1.326 56.039 54.840 -0.212 0.000 0.752 18 L CB -0.709 41.198 42.059 -0.253 0.000 0.899 18 L HN 0.081 nan 8.230 nan 0.000 0.433 19 R N -0.002 120.398 120.500 -0.167 0.000 2.092 19 R HA -0.083 4.291 4.340 0.057 0.000 0.231 19 R C 2.458 178.661 176.300 -0.162 0.000 1.119 19 R CA 1.169 57.188 56.100 -0.135 0.000 0.970 19 R CB -0.389 29.858 30.300 -0.088 0.000 0.864 19 R HN 0.329 nan 8.270 nan 0.000 0.440 20 A N 1.874 124.567 122.820 -0.211 0.000 1.978 20 A HA -0.142 4.212 4.320 0.057 0.000 0.220 20 A C 2.053 179.467 177.584 -0.283 0.000 1.170 20 A CA 1.412 53.309 52.037 -0.233 0.000 0.636 20 A CB -0.586 18.262 19.000 -0.254 0.000 0.810 20 A HN 0.492 nan 8.150 nan 0.000 0.448 21 I N -4.912 115.421 120.570 -0.395 0.000 3.812 21 I HA 0.233 4.437 4.170 0.057 0.000 0.320 21 I C 0.391 176.396 176.117 -0.187 0.000 1.276 21 I CA 0.524 61.635 61.300 -0.315 0.000 1.164 21 I CB -0.142 37.612 38.000 -0.409 0.000 1.009 21 I HN 0.050 nan 8.210 nan 0.000 0.431 22 S N 0.886 116.491 115.700 -0.160 0.000 3.635 22 S HA -0.168 4.336 4.470 0.057 0.000 0.328 22 S C 0.244 174.787 174.600 -0.095 0.000 1.135 22 S CA 0.420 58.556 58.200 -0.107 0.000 0.942 22 S CB -2.120 61.032 63.200 -0.081 0.000 0.930 22 S HN 0.593 nan 8.310 nan 0.000 0.512 23 L N 2.312 123.467 121.223 -0.113 0.000 2.499 23 L HA 0.312 4.686 4.340 0.057 0.000 0.273 23 L C -1.856 174.971 176.870 -0.072 0.000 1.195 23 L CA -1.027 53.759 54.840 -0.090 0.000 0.882 23 L CB -0.096 41.902 42.059 -0.102 0.000 1.133 23 L HN -0.086 nan 8.230 nan 0.000 0.483 24 P HA -0.013 nan 4.420 nan 0.000 0.265 24 P C 0.160 177.435 177.300 -0.042 0.000 1.187 24 P CA 0.064 63.139 63.100 -0.042 0.000 0.766 24 P CB 0.615 32.297 31.700 -0.031 0.000 0.820 25 E N 2.452 122.630 120.200 -0.037 0.000 2.118 25 E HA -0.254 4.130 4.350 0.057 0.000 0.195 25 E C 1.638 178.222 176.600 -0.026 0.000 0.992 25 E CA 1.534 57.913 56.400 -0.035 0.000 0.804 25 E CB -0.357 29.327 29.700 -0.028 0.000 0.741 25 E HN 0.560 nan 8.360 nan 0.000 0.458 26 E N -0.604 119.585 120.200 -0.020 0.000 2.118 26 E HA -0.170 4.214 4.350 0.057 0.000 0.195 26 E C 1.798 178.392 176.600 -0.011 0.000 0.992 26 E CA 1.489 57.882 56.400 -0.012 0.000 0.804 26 E CB 0.136 29.831 29.700 -0.009 0.000 0.741 26 E HN 0.202 nan 8.360 nan 0.000 0.458 27 V N 1.033 120.936 119.914 -0.017 0.000 2.591 27 V HA -0.178 3.976 4.120 0.057 0.000 0.249 27 V C 2.289 178.370 176.094 -0.020 0.000 1.053 27 V CA 0.997 63.289 62.300 -0.014 0.000 1.068 27 V CB -0.295 31.518 31.823 -0.017 0.000 0.689 27 V HN 0.302 nan 8.190 nan 0.000 0.462 28 I N 1.129 121.673 120.570 -0.043 0.000 2.208 28 I HA -0.289 3.915 4.170 0.057 0.000 0.245 28 I C 2.606 178.706 176.117 -0.029 0.000 1.097 28 I CA 1.963 63.223 61.300 -0.068 0.000 1.363 28 I CB -0.434 37.513 38.000 -0.088 0.000 1.051 28 I HN 0.431 nan 8.210 nan 0.000 0.413 29 K N 1.095 121.489 120.400 -0.010 0.000 2.155 29 K HA -0.078 4.276 4.320 0.057 0.000 0.203 29 K C 2.042 178.658 176.600 0.027 0.000 1.052 29 K CA 1.062 57.356 56.287 0.011 0.000 0.948 29 K CB -0.401 32.104 32.500 0.008 0.000 0.728 29 K HN 0.299 nan 8.250 nan 0.000 0.448 30 L N 1.334 122.570 121.223 0.022 0.000 2.079 30 L HA -0.130 4.244 4.340 0.057 0.000 0.210 30 L C 2.532 179.436 176.870 0.056 0.000 1.081 30 L CA 1.229 56.088 54.840 0.032 0.000 0.752 30 L CB -0.448 41.625 42.059 0.024 0.000 0.896 30 L HN 0.332 nan 8.230 nan 0.000 0.433 31 A N -0.722 122.139 122.820 0.069 0.000 2.238 31 A HA -0.060 4.294 4.320 0.057 0.000 0.208 31 A C 1.070 178.788 177.584 0.224 0.000 1.177 31 A CA -0.042 52.078 52.037 0.139 0.000 0.804 31 A CB -0.351 18.725 19.000 0.126 0.000 0.823 31 A HN 0.190 nan 8.150 nan 0.000 0.482 32 K N 1.135 121.625 120.400 0.151 0.000 2.472 32 K HA 0.002 4.356 4.320 0.057 0.000 0.280 32 K C -0.487 176.190 176.600 0.129 0.000 1.028 32 K CA 0.426 56.810 56.287 0.161 0.000 1.045 32 K CB 0.060 32.615 32.500 0.092 0.000 0.902 32 K HN 0.316 nan 8.250 nan 0.000 0.478 33 D N 0.936 121.411 120.400 0.124 0.000 3.070 33 D HA -0.175 4.499 4.640 0.057 0.000 0.220 33 D C -0.330 175.970 176.300 0.000 0.000 1.176 33 D CA 0.766 54.785 54.000 0.032 0.000 0.924 33 D CB -1.178 39.642 40.800 0.033 0.000 1.124 33 D HN 0.241 nan 8.370 nan 0.000 0.411 34 V N 1.185 121.115 119.914 0.026 0.000 2.529 34 V HA -0.020 4.134 4.120 0.057 0.000 0.292 34 V C 0.986 177.044 176.094 -0.059 0.000 1.028 34 V CA 0.545 62.853 62.300 0.014 0.000 1.074 34 V CB 1.118 32.984 31.823 0.071 0.000 0.958 34 V HN -0.055 nan 8.190 nan 0.000 0.481 35 K N 6.035 126.417 120.400 -0.030 0.000 2.484 35 K HA 0.389 4.743 4.320 0.057 0.000 0.226 35 K C -2.666 173.938 176.600 0.006 0.000 1.031 35 K CA -1.923 54.343 56.287 -0.036 0.000 1.026 35 K CB 1.342 33.836 32.500 -0.009 0.000 1.412 35 K HN 0.368 nan 8.250 nan 0.000 0.492 36 P HA 0.015 nan 4.420 nan 0.000 0.267 36 P C -0.182 177.157 177.300 0.065 0.000 1.200 36 P CA -0.266 62.857 63.100 0.038 0.000 0.772 36 P CB 0.643 32.365 31.700 0.037 0.000 0.855 37 V N 3.267 123.226 119.914 0.075 0.000 2.439 37 V HA 0.327 4.481 4.120 0.057 0.000 0.282 37 V C 0.254 176.421 176.094 0.122 0.000 1.039 37 V CA 0.007 62.369 62.300 0.103 0.000 0.913 37 V CB 1.466 33.337 31.823 0.079 0.000 0.983 37 V HN 0.524 nan 8.190 nan 0.000 0.460 38 T N 4.595 119.261 114.554 0.186 0.000 2.786 38 T HA 0.454 4.838 4.350 0.057 0.000 0.283 38 T C -0.504 174.358 174.700 0.270 0.000 0.992 38 T CA -0.585 61.637 62.100 0.203 0.000 0.954 38 T CB 1.077 70.064 68.868 0.198 0.000 0.934 38 T HN 0.700 nan 8.240 nan 0.000 0.440 39 E N 2.824 123.142 120.200 0.196 0.000 2.133 39 E HA 0.496 4.880 4.350 0.057 0.000 0.274 39 E C -0.657 176.062 176.600 0.198 0.000 0.930 39 E CA -0.499 56.016 56.400 0.191 0.000 0.770 39 E CB 1.578 31.345 29.700 0.111 0.000 1.104 39 E HN 0.523 nan 8.360 nan 0.000 0.403 40 I N 2.907 123.635 120.570 0.264 0.000 2.436 40 I HA 0.229 4.433 4.170 0.057 0.000 0.289 40 I C -0.566 175.656 176.117 0.175 0.000 1.010 40 I CA -0.806 60.641 61.300 0.246 0.000 1.098 40 I CB 1.694 39.906 38.000 0.353 0.000 1.266 40 I HN 0.349 nan 8.210 nan 0.000 0.434 41 Q N 5.485 125.334 119.800 0.082 0.000 2.377 41 Q HA 0.566 4.940 4.340 0.057 0.000 0.271 41 Q C -1.249 174.657 176.000 -0.156 0.000 1.077 41 Q CA -0.793 55.004 55.803 -0.010 0.000 0.820 41 Q CB 2.521 31.244 28.738 -0.027 0.000 1.347 41 Q HN 0.545 nan 8.270 nan 0.000 0.444 42 Q N 0.795 120.448 119.800 -0.245 0.000 2.315 42 Q HA 0.695 5.069 4.340 0.057 0.000 0.273 42 Q C -1.332 174.478 176.000 -0.316 0.000 1.053 42 Q CA -1.061 54.430 55.803 -0.520 0.000 0.817 42 Q CB 1.904 30.047 28.738 -0.991 0.000 1.326 42 Q HN 0.379 nan 8.270 nan 0.000 0.423 43 N N 0.950 119.468 118.700 -0.302 0.000 2.549 43 N HA 0.417 5.191 4.740 0.057 0.000 0.281 43 N C 0.293 175.715 175.510 -0.145 0.000 1.084 43 N CA 1.115 54.063 53.050 -0.170 0.000 0.862 43 N CB 1.453 39.871 38.487 -0.113 0.000 1.333 43 N HN 1.000 nan 8.380 nan 0.000 0.523 44 G N 2.347 111.081 108.800 -0.109 0.000 2.634 44 G HA2 -0.337 3.657 3.960 0.057 0.000 0.318 44 G HA3 -0.337 3.657 3.960 0.057 0.000 0.318 44 G C 0.702 175.577 174.900 -0.041 0.000 1.207 44 G CA 0.676 45.745 45.100 -0.052 0.000 0.987 44 G HN 0.576 nan 8.290 nan 0.000 0.547 45 S N 1.749 117.458 115.700 0.016 0.000 2.575 45 S HA 0.262 4.766 4.470 0.057 0.000 0.215 45 S C -0.044 174.636 174.600 0.134 0.000 0.966 45 S CA 0.530 58.801 58.200 0.118 0.000 0.911 45 S CB 0.160 63.435 63.200 0.124 0.000 0.780 45 S HN 0.547 nan 8.310 nan 0.000 0.514 46 D N 1.051 121.432 120.400 -0.031 0.000 2.232 46 D HA 0.442 5.116 4.640 0.057 0.000 0.242 46 D C -0.756 175.381 176.300 -0.272 0.000 1.093 46 D CA -0.032 53.925 54.000 -0.072 0.000 0.845 46 D CB 0.689 41.444 40.800 -0.075 0.000 1.124 46 D HN 0.055 nan 8.370 nan 0.000 0.467 47 F N 0.391 120.064 119.950 -0.461 0.000 2.522 47 F HA 0.407 4.968 4.527 0.057 0.000 0.324 47 F C 0.679 176.162 175.800 -0.528 0.000 1.077 47 F CA -0.500 57.143 58.000 -0.594 0.000 0.944 47 F CB 2.152 40.460 39.000 -1.153 0.000 1.175 47 F HN -0.066 nan 8.300 nan 0.000 0.468 48 T N 4.407 118.883 114.554 -0.130 0.000 2.841 48 T HA 0.658 5.042 4.350 0.057 0.000 0.285 48 T C -0.687 174.025 174.700 0.019 0.000 0.991 48 T CA -0.448 61.613 62.100 -0.066 0.000 0.966 48 T CB 0.909 69.754 68.868 -0.039 0.000 0.962 48 T HN 0.293 nan 8.240 nan 0.000 0.438 49 I N 2.784 123.385 120.570 0.052 0.000 2.466 49 I HA 0.392 4.596 4.170 0.057 0.000 0.289 49 I C -0.306 175.859 176.117 0.080 0.000 1.026 49 I CA -0.724 60.634 61.300 0.097 0.000 1.078 49 I CB 2.270 40.352 38.000 0.137 0.000 1.249 49 I HN 0.495 nan 8.210 nan 0.000 0.429 50 T N 3.575 118.178 114.554 0.082 0.000 2.809 50 T HA 0.276 4.660 4.350 0.057 0.000 0.284 50 T C -0.369 174.374 174.700 0.073 0.000 0.992 50 T CA -0.494 61.646 62.100 0.067 0.000 0.957 50 T CB 1.631 70.534 68.868 0.059 0.000 0.942 50 T HN 0.504 nan 8.240 nan 0.000 0.439 51 S N 3.221 118.956 115.700 0.057 0.000 2.433 51 S HA 0.516 5.020 4.470 0.057 0.000 0.310 51 S C -0.739 173.891 174.600 0.050 0.000 1.097 51 S CA -0.830 57.404 58.200 0.057 0.000 1.103 51 S CB 0.144 63.370 63.200 0.043 0.000 0.992 51 S HN 0.539 nan 8.310 nan 0.000 0.469 52 K N 2.937 123.370 120.400 0.055 0.000 2.292 52 K HA 0.534 4.888 4.320 0.057 0.000 0.257 52 K C -0.489 176.137 176.600 0.044 0.000 0.940 52 K CA -0.776 55.539 56.287 0.046 0.000 0.811 52 K CB 1.888 34.416 32.500 0.046 0.000 1.120 52 K HN 0.707 nan 8.250 nan 0.000 0.428 53 T N -1.225 113.352 114.554 0.039 0.000 2.916 53 T HA 0.338 4.722 4.350 0.057 0.000 0.292 53 T C -2.076 172.644 174.700 0.032 0.000 1.055 53 T CA -2.016 60.107 62.100 0.037 0.000 1.009 53 T CB 1.626 70.519 68.868 0.042 0.000 1.118 53 T HN 0.129 nan 8.240 nan 0.000 0.497 54 P HA -0.011 nan 4.420 nan 0.000 0.217 54 P C 1.595 178.910 177.300 0.025 0.000 1.151 54 P CA 1.510 64.626 63.100 0.026 0.000 0.849 54 P CB -0.273 31.442 31.700 0.025 0.000 0.787 55 G N -1.275 107.542 108.800 0.027 0.000 2.459 55 G HA2 0.019 4.013 3.960 0.057 0.000 0.213 55 G HA3 0.019 4.013 3.960 0.057 0.000 0.213 55 G C 0.234 175.148 174.900 0.023 0.000 1.155 55 G CA 0.156 45.270 45.100 0.025 0.000 0.811 55 G HN 0.370 nan 8.290 nan 0.000 0.534 56 K N -0.853 119.562 120.400 0.026 0.000 2.551 56 K HA 0.645 4.999 4.320 0.057 0.000 0.269 56 K C -1.890 174.726 176.600 0.027 0.000 0.949 56 K CA -0.761 55.540 56.287 0.025 0.000 0.849 56 K CB 1.758 34.272 32.500 0.023 0.000 1.411 56 K HN -0.107 nan 8.250 nan 0.000 0.432 57 T N 0.943 115.512 114.554 0.025 0.000 2.886 57 T HA 0.459 4.843 4.350 0.057 0.000 0.292 57 T C -1.513 173.202 174.700 0.025 0.000 1.012 57 T CA -0.761 61.355 62.100 0.028 0.000 0.982 57 T CB 1.923 70.808 68.868 0.028 0.000 1.018 57 T HN 0.416 nan 8.240 nan 0.000 0.451 58 V N 2.231 122.161 119.914 0.027 0.000 2.823 58 V HA 0.882 5.036 4.120 0.057 0.000 0.312 58 V C -0.637 175.476 176.094 0.031 0.000 1.072 58 V CA -0.205 62.110 62.300 0.024 0.000 0.937 58 V CB 2.349 34.183 31.823 0.017 0.000 1.013 58 V HN 0.938 nan 8.190 nan 0.000 0.430 59 T N 5.176 119.749 114.554 0.031 0.000 2.912 59 T HA 0.597 4.981 4.350 0.057 0.000 0.299 59 T C -1.159 173.568 174.700 0.044 0.000 1.052 59 T CA -0.566 61.557 62.100 0.038 0.000 0.996 59 T CB 1.145 70.032 68.868 0.033 0.000 1.070 59 T HN 0.813 nan 8.240 nan 0.000 0.465 60 N N 1.672 120.409 118.700 0.061 0.000 2.396 60 N HA 0.525 5.299 4.740 0.057 0.000 0.275 60 N C -1.604 173.961 175.510 0.091 0.000 1.218 60 N CA -0.637 52.466 53.050 0.088 0.000 0.812 60 N CB 2.544 41.104 38.487 0.121 0.000 1.592 60 N HN 0.504 nan 8.380 nan 0.000 0.480 61 S N 0.705 116.463 115.700 0.096 0.000 2.526 61 S HA 0.815 5.319 4.470 0.057 0.000 0.293 61 S C -1.170 173.517 174.600 0.145 0.000 1.092 61 S CA -0.686 57.532 58.200 0.030 0.000 0.980 61 S CB 1.030 64.233 63.200 0.005 0.000 1.048 61 S HN 0.488 nan 8.310 nan 0.000 0.483 62 F N -1.146 118.851 119.950 0.077 0.000 2.668 62 F HA 0.747 5.275 4.527 0.001 0.000 0.309 62 F C -0.767 175.102 175.800 0.115 0.000 1.117 62 F CA -0.842 57.195 58.000 0.061 0.000 0.951 62 F CB 0.989 39.993 39.000 0.007 0.000 1.323 62 F HN 0.313 nan 8.300 nan 0.000 0.451 63 T N 3.911 118.651 114.554 0.310 0.000 2.794 63 T HA 0.442 4.826 4.350 0.057 0.000 0.280 63 T C 0.020 174.908 174.700 0.313 0.000 0.987 63 T CA -0.503 61.746 62.100 0.248 0.000 0.993 63 T CB 1.094 70.047 68.868 0.141 0.000 0.939 63 T HN 0.477 nan 8.240 nan 0.000 0.449 64 I N 3.100 123.865 120.570 0.324 0.000 2.828 64 I HA 0.061 4.265 4.170 0.057 0.000 0.292 64 I C 1.661 177.857 176.117 0.133 0.000 1.206 64 I CA 1.236 62.675 61.300 0.231 0.000 1.420 64 I CB -0.668 37.468 38.000 0.228 0.000 1.368 64 I HN 1.107 nan 8.210 nan 0.000 0.556 65 G N 5.256 114.104 108.800 0.079 0.000 2.176 65 G HA2 -0.235 3.759 3.960 0.057 0.000 0.253 65 G HA3 -0.235 3.759 3.960 0.057 0.000 0.253 65 G C 0.476 175.401 174.900 0.043 0.000 0.979 65 G CA -0.019 45.108 45.100 0.046 0.000 0.641 65 G HN 0.544 nan 8.290 nan 0.000 0.530 66 K N 1.107 121.545 120.400 0.064 0.000 2.221 66 K HA 0.415 4.769 4.320 0.057 0.000 0.258 66 K C 0.081 176.710 176.600 0.049 0.000 0.944 66 K CA -0.655 55.666 56.287 0.057 0.000 0.823 66 K CB 1.373 33.917 32.500 0.074 0.000 1.113 66 K HN 0.340 nan 8.250 nan 0.000 0.431 67 E N 1.740 121.959 120.200 0.031 0.000 2.480 67 E HA 0.105 4.489 4.350 0.057 0.000 0.258 67 E C -1.148 175.477 176.600 0.042 0.000 0.984 67 E CA -0.051 56.363 56.400 0.022 0.000 0.930 67 E CB 0.570 30.279 29.700 0.015 0.000 0.936 67 E HN 0.531 nan 8.360 nan 0.000 0.466 68 A N 4.546 127.390 122.820 0.040 0.000 2.342 68 A HA 0.304 4.658 4.320 0.057 0.000 0.323 68 A C -0.669 176.943 177.584 0.047 0.000 1.125 68 A CA -0.737 51.340 52.037 0.067 0.000 0.785 68 A CB 1.449 20.515 19.000 0.111 0.000 1.221 68 A HN 0.698 nan 8.150 nan 0.000 0.463 69 E N 2.059 122.290 120.200 0.051 0.000 2.105 69 E HA 0.405 4.789 4.350 0.057 0.000 0.285 69 E C -0.769 175.856 176.600 0.042 0.000 1.055 69 E CA -0.022 56.402 56.400 0.039 0.000 0.843 69 E CB 0.170 29.891 29.700 0.035 0.000 1.067 69 E HN 0.404 nan 8.360 nan 0.000 0.398 70 I N 4.117 124.704 120.570 0.028 0.000 2.441 70 I HA 0.296 4.500 4.170 0.057 0.000 0.295 70 I C -0.035 176.084 176.117 0.004 0.000 0.994 70 I CA -0.640 60.670 61.300 0.016 0.000 1.144 70 I CB 1.706 39.697 38.000 -0.016 0.000 1.314 70 I HN 0.451 nan 8.210 nan 0.000 0.445 71 T N 4.318 118.875 114.554 0.005 0.000 2.794 71 T HA 0.461 4.845 4.350 0.057 0.000 0.280 71 T C 0.447 175.138 174.700 -0.016 0.000 0.987 71 T CA -0.494 61.605 62.100 -0.002 0.000 0.993 71 T CB 1.454 70.327 68.868 0.008 0.000 0.939 71 T HN 0.755 nan 8.240 nan 0.000 0.449 72 T N 0.641 115.180 114.554 -0.025 0.000 2.927 72 T HA 0.406 4.790 4.350 0.057 0.000 0.281 72 T C 1.489 176.181 174.700 -0.014 0.000 0.998 72 T CA -0.923 61.157 62.100 -0.035 0.000 1.019 72 T CB 0.961 69.798 68.868 -0.052 0.000 1.061 72 T HN 0.564 nan 8.240 nan 0.000 0.518 73 M N 0.999 120.595 119.600 -0.008 0.000 2.296 73 M HA -0.075 4.439 4.480 0.057 0.000 0.265 73 M C 1.347 177.650 176.300 0.006 0.000 1.064 73 M CA 1.758 57.063 55.300 0.007 0.000 1.109 73 M CB -0.246 32.366 32.600 0.021 0.000 1.396 73 M HN 0.842 nan 8.290 nan 0.000 0.430 74 D N -1.276 119.122 120.400 -0.002 0.000 2.328 74 D HA 0.079 4.753 4.640 0.057 0.000 0.226 74 D C 1.173 177.468 176.300 -0.009 0.000 1.066 74 D CA 0.921 54.917 54.000 -0.006 0.000 0.861 74 D CB -0.186 40.606 40.800 -0.014 0.000 0.912 74 D HN 0.542 nan 8.370 nan 0.000 0.521 75 G N 0.668 109.463 108.800 -0.008 0.000 2.157 75 G HA2 -0.268 3.726 3.960 0.057 0.000 0.239 75 G HA3 -0.268 3.726 3.960 0.057 0.000 0.239 75 G C 0.110 175.005 174.900 -0.008 0.000 0.982 75 G CA -0.106 44.990 45.100 -0.006 0.000 0.650 75 G HN 0.412 nan 8.290 nan 0.000 0.527 76 K N 0.076 120.467 120.400 -0.015 0.000 2.295 76 K HA 0.502 4.856 4.320 0.057 0.000 0.270 76 K C -0.009 176.585 176.600 -0.010 0.000 1.011 76 K CA -0.025 56.253 56.287 -0.014 0.000 0.953 76 K CB 0.597 33.083 32.500 -0.023 0.000 0.956 76 K HN 0.025 nan 8.250 nan 0.000 0.477 77 K N 2.085 122.484 120.400 -0.002 0.000 2.244 77 K HA 0.456 4.810 4.320 0.057 0.000 0.260 77 K C -1.057 175.551 176.600 0.012 0.000 0.951 77 K CA -0.556 55.734 56.287 0.005 0.000 0.826 77 K CB 0.968 33.473 32.500 0.008 0.000 1.108 77 K HN 0.432 nan 8.250 nan 0.000 0.433 78 L N -1.464 119.771 121.223 0.019 0.000 2.568 78 L HA 0.655 5.029 4.340 0.057 0.000 0.257 78 L C -1.215 175.682 176.870 0.045 0.000 1.024 78 L CA -0.897 53.968 54.840 0.041 0.000 0.854 78 L CB 1.726 43.825 42.059 0.068 0.000 1.460 78 L HN 0.275 nan 8.230 nan 0.000 0.409 79 K N 0.555 120.988 120.400 0.055 0.000 2.270 79 K HA 0.868 5.222 4.320 0.057 0.000 0.255 79 K C -1.064 175.568 176.600 0.055 0.000 0.936 79 K CA -0.528 55.784 56.287 0.042 0.000 0.809 79 K CB 1.890 34.404 32.500 0.023 0.000 1.131 79 K HN 1.002 nan 8.250 nan 0.000 0.427 80 C N -0.182 119.137 119.300 0.033 0.000 3.320 80 C HA 0.651 5.145 4.460 0.057 0.000 0.335 80 C C -1.198 173.767 174.990 -0.041 0.000 1.430 80 C CA -1.133 57.892 59.018 0.011 0.000 1.271 80 C CB 0.162 27.977 27.740 0.125 0.000 1.609 80 C HN 0.817 nan 8.230 nan 0.000 0.457 81 I N 1.818 122.344 120.570 -0.073 0.000 2.418 81 I HA 0.488 4.692 4.170 0.057 0.000 0.287 81 I C -0.519 175.510 176.117 -0.146 0.000 1.008 81 I CA -0.595 60.653 61.300 -0.088 0.000 1.104 81 I CB 1.942 39.910 38.000 -0.054 0.000 1.264 81 I HN 0.594 nan 8.210 nan 0.000 0.438 82 V N 6.922 126.692 119.914 -0.239 0.000 2.406 82 V HA 0.311 4.465 4.120 0.057 0.000 0.272 82 V C 0.204 176.205 176.094 -0.155 0.000 1.043 82 V CA -0.588 61.513 62.300 -0.331 0.000 0.915 82 V CB 0.912 32.242 31.823 -0.823 0.000 0.988 82 V HN 0.636 nan 8.190 nan 0.000 0.466 83 K N 3.783 124.114 120.400 -0.114 0.000 2.156 83 K HA 0.629 4.983 4.320 0.057 0.000 0.250 83 K C -1.034 175.547 176.600 -0.032 0.000 0.955 83 K CA -0.981 55.280 56.287 -0.043 0.000 0.855 83 K CB 2.100 34.582 32.500 -0.031 0.000 1.101 83 K HN 0.413 nan 8.250 nan 0.000 0.434 84 L N 2.979 124.217 121.223 0.025 0.000 2.283 84 L HA 0.287 4.661 4.340 0.057 0.000 0.281 84 L C -1.454 175.452 176.870 0.059 0.000 1.033 84 L CA -0.067 54.810 54.840 0.062 0.000 0.848 84 L CB 0.523 42.660 42.059 0.130 0.000 1.226 84 L HN 0.464 nan 8.230 nan 0.000 0.429 85 D N 4.762 125.190 120.400 0.048 0.000 2.471 85 D HA 0.482 5.156 4.640 0.057 0.000 0.245 85 D C 0.779 177.110 176.300 0.051 0.000 1.116 85 D CA 0.256 54.280 54.000 0.040 0.000 0.853 85 D CB 1.669 42.480 40.800 0.019 0.000 1.123 85 D HN 0.757 nan 8.370 nan 0.000 0.540 86 G N 1.882 110.714 108.800 0.054 0.000 2.323 86 G HA2 -0.089 3.905 3.960 0.057 0.000 0.292 86 G HA3 -0.089 3.905 3.960 0.057 0.000 0.292 86 G C 1.093 176.036 174.900 0.071 0.000 1.040 86 G CA 0.672 45.804 45.100 0.053 0.000 0.942 86 G HN 1.214 nan 8.290 nan 0.000 0.506 87 G N -1.621 107.241 108.800 0.104 0.000 2.184 87 G HA2 -0.287 3.707 3.960 0.057 0.000 0.264 87 G HA3 -0.287 3.707 3.960 0.057 0.000 0.264 87 G C 0.357 175.396 174.900 0.232 0.000 0.975 87 G CA 1.230 46.416 45.100 0.143 0.000 0.642 87 G HN 1.022 nan 8.290 nan 0.000 0.536 88 K N -0.419 120.093 120.400 0.187 0.000 2.203 88 K HA 0.628 4.982 4.320 0.057 0.000 0.251 88 K C -0.467 176.187 176.600 0.090 0.000 0.944 88 K CA -1.151 55.254 56.287 0.195 0.000 0.829 88 K CB 1.727 34.283 32.500 0.093 0.000 1.125 88 K HN -0.015 nan 8.250 nan 0.000 0.430 89 L N 2.722 123.924 121.223 -0.035 0.000 2.313 89 L HA 0.201 4.575 4.340 0.057 0.000 0.282 89 L C -0.569 176.246 176.870 -0.092 0.000 1.092 89 L CA -0.059 54.670 54.840 -0.185 0.000 0.831 89 L CB 1.070 42.868 42.059 -0.435 0.000 1.159 89 L HN 0.288 nan 8.230 nan 0.000 0.442 90 V N 2.992 122.859 119.914 -0.080 0.000 2.407 90 V HA 0.544 4.699 4.120 0.057 0.000 0.291 90 V C -0.171 175.889 176.094 -0.056 0.000 1.018 90 V CA -0.545 61.730 62.300 -0.042 0.000 0.842 90 V CB 1.884 33.690 31.823 -0.029 0.000 0.996 90 V HN 0.778 nan 8.190 nan 0.000 0.426 91 T N 5.756 120.308 114.554 -0.004 0.000 2.864 91 T HA 0.576 4.960 4.350 0.057 0.000 0.299 91 T C -0.381 174.336 174.700 0.029 0.000 1.011 91 T CA -0.636 61.464 62.100 0.000 0.000 0.975 91 T CB 0.882 69.761 68.868 0.018 0.000 0.962 91 T HN 0.561 nan 8.240 nan 0.000 0.448 92 R N 1.854 122.291 120.500 -0.105 0.000 2.561 92 R HA 0.773 5.147 4.340 0.057 0.000 0.297 92 R C -0.088 175.990 176.300 -0.369 0.000 0.969 92 R CA -0.827 55.151 56.100 -0.204 0.000 0.879 92 R CB 2.130 32.359 30.300 -0.118 0.000 1.178 92 R HN 0.778 nan 8.270 nan 0.000 0.445 93 T N -2.813 111.383 114.554 -0.597 0.000 2.716 93 T HA 0.221 4.605 4.350 0.057 0.000 0.286 93 T C 0.272 174.765 174.700 -0.346 0.000 1.052 93 T CA -0.820 60.972 62.100 -0.513 0.000 1.024 93 T CB 1.390 69.815 68.868 -0.738 0.000 1.349 93 T HN 0.273 nan 8.240 nan 0.000 0.525 94 D N -0.268 119.994 120.400 -0.230 0.000 2.309 94 D HA 0.019 4.693 4.640 0.057 0.000 0.212 94 D C 1.855 178.089 176.300 -0.110 0.000 0.968 94 D CA 0.649 54.568 54.000 -0.136 0.000 0.882 94 D CB 0.104 40.850 40.800 -0.090 0.000 0.918 94 D HN 0.300 nan 8.370 nan 0.000 0.503 95 R N -0.482 119.928 120.500 -0.150 0.000 2.175 95 R HA 0.167 4.541 4.340 0.057 0.000 0.202 95 R C 0.578 176.941 176.300 0.105 0.000 1.018 95 R CA 0.218 56.314 56.100 -0.007 0.000 1.029 95 R CB 0.183 30.540 30.300 0.094 0.000 0.959 95 R HN 0.268 nan 8.270 nan 0.000 0.480 96 F N -2.246 117.715 119.950 0.019 0.000 2.645 96 F HA 0.700 5.254 4.527 0.045 0.000 0.310 96 F C -0.904 174.924 175.800 0.046 0.000 1.102 96 F CA -1.305 56.729 58.000 0.056 0.000 0.952 96 F CB 1.396 40.448 39.000 0.087 0.000 1.326 96 F HN -0.378 nan 8.300 nan 0.000 0.456 97 S N 0.209 116.104 115.700 0.325 0.000 2.521 97 S HA 0.498 5.002 4.470 0.057 0.000 0.295 97 S C -1.922 172.851 174.600 0.288 0.000 1.098 97 S CA -0.566 57.762 58.200 0.214 0.000 0.999 97 S CB 1.051 64.301 63.200 0.083 0.000 1.034 97 S HN 0.906 nan 8.310 nan 0.000 0.483 98 H N 2.040 121.192 119.070 0.136 0.000 2.744 98 H HA 0.644 5.231 4.556 0.051 0.000 0.339 98 H C -1.330 173.975 175.328 -0.039 0.000 1.004 98 H CA -0.497 55.565 56.048 0.024 0.000 1.257 98 H CB 0.530 30.292 29.762 -0.000 0.000 1.552 98 H HN 0.510 nan 8.280 nan 0.000 0.522 99 I N 4.647 124.995 120.570 -0.370 0.000 2.465 99 I HA 0.270 4.474 4.170 0.057 0.000 0.291 99 I C -0.756 175.164 176.117 -0.328 0.000 1.014 99 I CA -0.629 60.536 61.300 -0.226 0.000 1.093 99 I CB 2.040 39.961 38.000 -0.133 0.000 1.267 99 I HN 0.567 nan 8.210 nan 0.000 0.431 100 Q N 6.796 126.507 119.800 -0.148 0.000 2.321 100 Q HA 0.464 4.838 4.340 0.057 0.000 0.270 100 Q C -1.439 174.623 176.000 0.103 0.000 1.032 100 Q CA -0.602 55.150 55.803 -0.084 0.000 0.784 100 Q CB 2.267 30.950 28.738 -0.092 0.000 1.264 100 Q HN 0.749 nan 8.270 nan 0.000 0.448 101 E N 3.641 123.928 120.200 0.146 0.000 2.429 101 E HA 0.436 4.820 4.350 0.057 0.000 0.276 101 E C -0.965 175.688 176.600 0.087 0.000 0.953 101 E CA -0.981 55.533 56.400 0.190 0.000 0.787 101 E CB 1.216 30.958 29.700 0.070 0.000 1.307 101 E HN 0.388 nan 8.360 nan 0.000 0.458 102 I N 1.664 122.209 120.570 -0.042 0.000 2.315 102 I HA 0.331 4.535 4.170 0.057 0.000 0.291 102 I C -0.150 175.956 176.117 -0.018 0.000 1.006 102 I CA -0.342 60.908 61.300 -0.083 0.000 1.265 102 I CB 0.651 38.544 38.000 -0.179 0.000 1.387 102 I HN 0.600 nan 8.210 nan 0.000 0.475 103 K N 4.968 125.378 120.400 0.018 0.000 2.541 103 K HA 0.568 4.922 4.320 0.057 0.000 0.250 103 K C -0.005 176.626 176.600 0.052 0.000 0.950 103 K CA -0.404 55.900 56.287 0.028 0.000 0.805 103 K CB 1.530 34.044 32.500 0.024 0.000 1.166 103 K HN 0.677 nan 8.250 nan 0.000 0.430 104 A N 3.177 126.022 122.820 0.042 0.000 2.640 104 A HA -0.160 4.194 4.320 0.057 0.000 0.300 104 A C 0.999 178.624 177.584 0.067 0.000 1.499 104 A CA 1.494 53.558 52.037 0.046 0.000 0.759 104 A CB -2.382 16.645 19.000 0.044 0.000 1.048 104 A HN 1.769 nan 8.150 nan 0.000 0.450 105 G N -2.027 106.821 108.800 0.080 0.000 2.168 105 G HA2 -0.250 3.744 3.960 0.057 0.000 0.263 105 G HA3 -0.250 3.744 3.960 0.057 0.000 0.263 105 G C -0.116 174.929 174.900 0.241 0.000 0.977 105 G CA 1.102 46.277 45.100 0.125 0.000 0.659 105 G HN 1.245 nan 8.290 nan 0.000 0.533 106 E N -1.069 119.263 120.200 0.220 0.000 2.263 106 E HA 0.649 5.033 4.350 0.057 0.000 0.264 106 E C -0.228 176.465 176.600 0.155 0.000 0.923 106 E CA -1.209 55.371 56.400 0.299 0.000 0.802 106 E CB 1.320 31.172 29.700 0.254 0.000 1.228 106 E HN 0.128 nan 8.360 nan 0.000 0.417 107 M N 2.236 121.880 119.600 0.072 0.000 2.120 107 M HA 0.203 4.717 4.480 0.057 0.000 0.354 107 M C -1.573 174.699 176.300 -0.046 0.000 1.287 107 M CA -0.327 54.869 55.300 -0.173 0.000 1.103 107 M CB 0.825 33.140 32.600 -0.476 0.000 1.623 107 M HN 0.198 nan 8.290 nan 0.000 0.471 108 V N 5.519 125.404 119.914 -0.048 0.000 2.444 108 V HA 0.453 4.607 4.120 0.057 0.000 0.294 108 V C -0.674 175.356 176.094 -0.106 0.000 1.022 108 V CA -0.724 61.540 62.300 -0.061 0.000 0.850 108 V CB 1.663 33.464 31.823 -0.037 0.000 0.992 108 V HN 0.800 nan 8.190 nan 0.000 0.426 109 E N 2.357 122.463 120.200 -0.156 0.000 2.171 109 E HA 0.597 4.981 4.350 0.057 0.000 0.271 109 E C -0.866 175.553 176.600 -0.302 0.000 0.916 109 E CA -0.578 55.656 56.400 -0.276 0.000 0.774 109 E CB 2.123 31.684 29.700 -0.232 0.000 1.128 109 E HN 0.620 nan 8.360 nan 0.000 0.403 110 T N 3.535 117.864 114.554 -0.375 0.000 2.791 110 T HA 0.439 4.823 4.350 0.057 0.000 0.288 110 T C -0.761 173.742 174.700 -0.328 0.000 0.999 110 T CA -0.636 61.295 62.100 -0.281 0.000 0.952 110 T CB 0.239 68.999 68.868 -0.180 0.000 0.938 110 T HN 0.150 nan 8.240 nan 0.000 0.444 111 L N 3.131 124.163 121.223 -0.318 0.000 2.362 111 L HA 0.688 5.062 4.340 0.057 0.000 0.275 111 L C 0.192 176.981 176.870 -0.136 0.000 0.998 111 L CA -0.454 54.208 54.840 -0.297 0.000 0.820 111 L CB 2.116 43.791 42.059 -0.639 0.000 1.270 111 L HN 0.552 nan 8.230 nan 0.000 0.415 112 T N 2.153 116.798 114.554 0.152 0.000 2.928 112 T HA 0.729 5.113 4.350 0.057 0.000 0.296 112 T C -0.882 174.045 174.700 0.379 0.000 1.000 112 T CA -0.517 61.743 62.100 0.267 0.000 0.989 112 T CB 1.802 70.745 68.868 0.126 0.000 1.005 112 T HN 0.203 nan 8.240 nan 0.000 0.442 113 V N 1.806 121.943 119.914 0.372 0.000 2.686 113 V HA 0.704 4.858 4.120 0.057 0.000 0.306 113 V C 0.872 177.001 176.094 0.058 0.000 1.065 113 V CA -0.293 62.101 62.300 0.157 0.000 0.894 113 V CB 1.656 33.460 31.823 -0.032 0.000 1.004 113 V HN 1.215 nan 8.190 nan 0.000 0.424 114 G N 3.209 112.030 108.800 0.035 0.000 2.283 114 G HA2 0.059 4.053 3.960 0.057 0.000 0.280 114 G HA3 0.059 4.053 3.960 0.057 0.000 0.280 114 G C 1.248 176.160 174.900 0.020 0.000 1.029 114 G CA 1.049 46.154 45.100 0.009 0.000 0.840 114 G HN 2.443 nan 8.290 nan 0.000 0.505 115 G N -2.580 106.245 108.800 0.041 0.000 2.205 115 G HA2 -0.129 3.865 3.960 0.057 0.000 0.261 115 G HA3 -0.129 3.865 3.960 0.057 0.000 0.261 115 G C 0.436 175.370 174.900 0.057 0.000 0.980 115 G CA 0.926 46.050 45.100 0.040 0.000 0.632 115 G HN 1.677 nan 8.290 nan 0.000 0.533 116 T N 2.041 116.645 114.554 0.084 0.000 2.743 116 T HA 0.568 4.952 4.350 0.057 0.000 0.293 116 T C 0.073 174.895 174.700 0.204 0.000 0.945 116 T CA 0.429 62.602 62.100 0.121 0.000 1.030 116 T CB 1.585 70.519 68.868 0.110 0.000 0.912 116 T HN 0.194 nan 8.240 nan 0.000 0.483 117 T N 5.090 119.724 114.554 0.132 0.000 2.797 117 T HA 0.602 4.986 4.350 0.057 0.000 0.279 117 T C 0.103 174.822 174.700 0.031 0.000 0.991 117 T CA -0.771 61.375 62.100 0.077 0.000 0.979 117 T CB 0.739 69.619 68.868 0.020 0.000 0.943 117 T HN 0.659 nan 8.240 nan 0.000 0.444 118 M N 2.719 122.261 119.600 -0.098 0.000 2.598 118 M HA 0.773 5.287 4.480 0.057 0.000 0.317 118 M C -1.497 174.687 176.300 -0.192 0.000 1.179 118 M CA -0.783 54.433 55.300 -0.140 0.000 0.936 118 M CB 1.473 33.960 32.600 -0.188 0.000 1.713 118 M HN 0.380 nan 8.290 nan 0.000 0.460 119 I N 1.641 122.128 120.570 -0.137 0.000 2.465 119 I HA 0.556 4.760 4.170 0.057 0.000 0.291 119 I C -0.683 175.340 176.117 -0.157 0.000 1.014 119 I CA -0.677 60.534 61.300 -0.150 0.000 1.093 119 I CB 2.114 40.047 38.000 -0.112 0.000 1.267 119 I HN 0.795 nan 8.210 nan 0.000 0.431 120 R N 5.766 126.162 120.500 -0.173 0.000 2.480 120 R HA 0.546 4.920 4.340 0.057 0.000 0.306 120 R C -1.300 174.897 176.300 -0.171 0.000 0.958 120 R CA -0.718 55.276 56.100 -0.177 0.000 0.861 120 R CB 1.511 31.723 30.300 -0.146 0.000 1.171 120 R HN 0.552 nan 8.270 nan 0.000 0.445 121 K N 1.985 122.241 120.400 -0.240 0.000 2.345 121 K HA 0.436 4.790 4.320 0.057 0.000 0.255 121 K C -1.172 175.367 176.600 -0.102 0.000 0.934 121 K CA -0.756 55.407 56.287 -0.206 0.000 0.801 121 K CB 2.403 34.698 32.500 -0.341 0.000 1.137 121 K HN 0.455 nan 8.250 nan 0.000 0.424 122 S N 1.845 117.651 115.700 0.177 0.000 2.526 122 S HA 0.386 4.890 4.470 0.057 0.000 0.293 122 S C -0.907 174.020 174.600 0.545 0.000 1.092 122 S CA -0.931 57.493 58.200 0.373 0.000 0.980 122 S CB 1.667 65.043 63.200 0.292 0.000 1.048 122 S HN 0.370 nan 8.310 nan 0.000 0.483 123 K N 1.484 122.170 120.400 0.477 0.000 2.138 123 K HA 0.336 4.691 4.320 0.057 0.000 0.263 123 K C -0.295 176.430 176.600 0.209 0.000 0.965 123 K CA -0.730 55.729 56.287 0.288 0.000 0.868 123 K CB 1.363 33.865 32.500 0.004 0.000 1.083 123 K HN 0.408 nan 8.250 nan 0.000 0.443 124 K N 4.035 124.392 120.400 -0.072 0.000 2.368 124 K HA 0.178 4.532 4.320 0.057 0.000 0.282 124 K C -0.288 176.115 176.600 -0.329 0.000 1.035 124 K CA -0.082 55.824 56.287 -0.635 0.000 0.973 124 K CB 0.249 32.155 32.500 -0.990 0.000 0.957 124 K HN 0.554 nan 8.250 nan 0.000 0.474 125 I N 0.684 121.071 120.570 -0.304 0.000 3.239 125 I HA 0.316 4.520 4.170 0.057 0.000 0.314 125 I C -0.288 175.736 176.117 -0.155 0.000 1.126 125 I CA -1.047 60.155 61.300 -0.164 0.000 0.973 125 I CB 1.214 39.166 38.000 -0.080 0.000 1.252 125 I HN 0.507 nan 8.210 nan 0.000 0.463 126 L N 1.872 123.035 121.223 -0.100 0.000 2.435 126 L HA 0.497 4.872 4.340 0.057 0.000 0.195 126 L C 0.058 176.898 176.870 -0.050 0.000 1.072 126 L CA 0.951 55.745 54.840 -0.077 0.000 0.833 126 L CB 0.819 42.839 42.059 -0.065 0.000 1.081 126 L HN 0.490 nan 8.230 nan 0.000 0.485 127 V N 1.784 121.675 119.914 -0.038 0.000 2.384 127 V HA 0.448 4.602 4.120 0.057 0.000 0.287 127 V C -1.871 174.216 176.094 -0.012 0.000 1.020 127 V CA -1.463 60.824 62.300 -0.021 0.000 0.850 127 V CB 0.659 32.471 31.823 -0.019 0.000 0.987 127 V HN 0.224 nan 8.190 nan 0.000 0.436 128 P HA 0.000 nan 4.420 nan 0.000 0.216 128 P CA 0.000 63.108 63.100 0.013 0.000 0.800 128 P CB 0.000 31.712 31.700 0.021 0.000 0.726