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 2p7q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEQRLKR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 3.312 123.873 120.570 -0.016 0.000 2.710 2 I HA 0.065 4.234 4.170 -0.001 0.000 0.286 2 I C 1.112 177.222 176.117 -0.012 0.000 1.181 2 I CA 0.567 61.856 61.300 -0.018 0.000 1.430 2 I CB 0.747 38.730 38.000 -0.029 0.000 1.367 2 I HN 0.817 nan 8.210 nan 0.000 0.577 3 S N 3.485 119.181 115.700 -0.006 0.000 2.439 3 S HA 0.320 4.789 4.470 -0.001 0.000 0.224 3 S C 0.907 175.507 174.600 0.001 0.000 1.029 3 S CA 0.579 58.781 58.200 0.002 0.000 0.946 3 S CB 0.493 63.700 63.200 0.012 0.000 0.797 3 S HN 1.019 nan 8.310 nan 0.000 0.504 4 G N 0.586 109.383 108.800 -0.005 0.000 2.368 4 G HA2 0.318 4.278 3.960 -0.001 0.000 0.269 4 G HA3 0.318 4.278 3.960 -0.001 0.000 0.269 4 G C -2.039 172.850 174.900 -0.018 0.000 1.291 4 G CA -1.004 44.091 45.100 -0.008 0.000 0.903 4 G HN 0.160 nan 8.290 nan 0.000 0.483 5 L N 1.328 122.541 121.223 -0.017 0.000 2.367 5 L HA 0.648 4.988 4.340 -0.001 0.000 0.275 5 L C 1.668 178.539 176.870 0.001 0.000 1.129 5 L CA 1.087 55.905 54.840 -0.038 0.000 0.839 5 L CB 1.501 43.536 42.059 -0.039 0.000 1.133 5 L HN 0.726 nan 8.230 nan 0.000 0.453 6 S N 3.943 119.607 115.700 -0.060 0.000 2.339 6 S HA 0.141 4.610 4.470 -0.001 0.000 0.213 6 S C 0.196 174.832 174.600 0.060 0.000 1.033 6 S CA 0.746 58.962 58.200 0.028 0.000 0.950 6 S CB -0.090 63.062 63.200 -0.081 0.000 0.893 6 S HN 0.892 nan 8.310 nan 0.000 0.492 7 H N -1.701 117.216 119.070 -0.256 0.000 2.904 7 H HA 0.433 4.988 4.556 -0.001 0.000 0.290 7 H C -1.754 173.373 175.328 -0.334 0.000 1.437 7 H CA -0.941 54.846 56.048 -0.435 0.000 1.147 7 H CB 0.086 29.094 29.762 -1.257 0.000 1.824 7 H HN 0.276 nan 8.280 nan 0.000 0.505 8 I N 1.606 122.077 120.570 -0.164 0.000 2.478 8 I HA 0.241 4.410 4.170 -0.001 0.000 0.287 8 I C -0.600 175.497 176.117 -0.032 0.000 1.042 8 I CA -0.446 60.782 61.300 -0.119 0.000 1.067 8 I CB 2.260 40.219 38.000 -0.069 0.000 1.233 8 I HN 0.495 nan 8.210 nan 0.000 0.431 9 T N 7.117 121.667 114.554 -0.006 0.000 2.756 9 T HA 0.582 4.931 4.350 -0.001 0.000 0.290 9 T C -0.137 174.610 174.700 0.078 0.000 0.985 9 T CA -0.382 61.744 62.100 0.043 0.000 0.955 9 T CB 0.795 69.692 68.868 0.048 0.000 0.930 9 T HN 0.258 nan 8.240 nan 0.000 0.451 10 L N 3.704 124.994 121.223 0.110 0.000 2.334 10 L HA 0.628 4.967 4.340 -0.001 0.000 0.272 10 L C -0.400 176.575 176.870 0.174 0.000 1.020 10 L CA -1.336 53.595 54.840 0.152 0.000 0.812 10 L CB 1.268 43.317 42.059 -0.016 0.000 1.264 10 L HN 0.354 nan 8.230 nan 0.000 0.439 11 I N 2.999 123.728 120.570 0.265 0.000 2.404 11 I HA 0.486 4.655 4.170 -0.001 0.000 0.293 11 I C -0.078 176.189 176.117 0.251 0.000 0.992 11 I CA -0.611 60.815 61.300 0.209 0.000 1.149 11 I CB 1.676 39.774 38.000 0.164 0.000 1.315 11 I HN 0.267 nan 8.210 nan 0.000 0.446 12 V N 3.673 123.697 119.914 0.183 0.000 2.962 12 V HA 0.544 4.663 4.120 -0.001 0.000 0.313 12 V C 0.790 176.966 176.094 0.138 0.000 1.099 12 V CA -0.929 61.479 62.300 0.180 0.000 0.971 12 V CB 1.945 33.859 31.823 0.151 0.000 1.028 12 V HN 0.828 nan 8.190 nan 0.000 0.430 13 K N 0.771 121.247 120.400 0.126 0.000 2.062 13 K HA 0.000 4.319 4.320 -0.001 0.000 0.205 13 K C 0.316 176.960 176.600 0.074 0.000 1.051 13 K CA 1.532 57.871 56.287 0.088 0.000 0.941 13 K CB 0.092 32.636 32.500 0.074 0.000 0.719 13 K HN 0.701 nan 8.250 nan 0.000 0.440 14 D N 0.816 121.263 120.400 0.078 0.000 2.461 14 D HA 0.077 4.716 4.640 -0.001 0.000 0.240 14 D C 0.516 176.870 176.300 0.090 0.000 1.094 14 D CA -0.543 53.491 54.000 0.058 0.000 0.868 14 D CB 1.566 42.371 40.800 0.010 0.000 1.062 14 D HN 0.101 nan 8.370 nan 0.000 0.530 15 L N 5.055 126.335 121.223 0.095 0.000 1.955 15 L HA -0.163 4.176 4.340 -0.001 0.000 0.213 15 L C 1.572 178.524 176.870 0.137 0.000 1.072 15 L CA 1.795 56.711 54.840 0.127 0.000 0.755 15 L CB -0.673 41.455 42.059 0.115 0.000 0.888 15 L HN 0.382 nan 8.230 nan 0.000 0.432 16 N N -0.001 118.759 118.700 0.101 0.000 2.137 16 N HA -0.273 4.467 4.740 -0.001 0.000 0.190 16 N C 1.859 177.432 175.510 0.105 0.000 1.017 16 N CA 1.710 54.819 53.050 0.099 0.000 0.859 16 N CB -0.372 38.150 38.487 0.058 0.000 1.002 16 N HN 0.466 nan 8.380 nan 0.000 0.428 17 K N 0.309 120.752 120.400 0.071 0.000 2.097 17 K HA -0.011 4.308 4.320 -0.001 0.000 0.205 17 K C 1.632 178.370 176.600 0.230 0.000 1.050 17 K CA 1.201 57.513 56.287 0.041 0.000 0.938 17 K CB 0.044 32.463 32.500 -0.136 0.000 0.718 17 K HN 0.048 nan 8.250 nan 0.000 0.442 18 T N 0.189 114.900 114.554 0.261 0.000 2.857 18 T HA -0.074 4.275 4.350 -0.001 0.000 0.266 18 T C 1.634 176.498 174.700 0.273 0.000 1.048 18 T CA 1.577 63.874 62.100 0.328 0.000 1.139 18 T CB -0.228 68.765 68.868 0.208 0.000 0.874 18 T HN 0.321 nan 8.240 nan 0.000 0.455 19 T N 2.134 116.813 114.554 0.208 0.000 2.720 19 T HA -0.103 4.246 4.350 -0.001 0.000 0.268 19 T C 2.350 177.130 174.700 0.132 0.000 1.037 19 T CA 1.298 63.494 62.100 0.161 0.000 1.144 19 T CB -0.494 68.550 68.868 0.293 0.000 0.864 19 T HN 0.436 nan 8.240 nan 0.000 0.444 20 A N 0.752 123.684 122.820 0.186 0.000 1.969 20 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 20 A C 1.986 179.678 177.584 0.179 0.000 1.169 20 A CA 1.158 53.291 52.037 0.160 0.000 0.635 20 A CB -0.884 18.209 19.000 0.154 0.000 0.810 20 A HN 0.518 nan 8.150 nan 0.000 0.445 21 F N 0.655 120.674 119.950 0.115 0.000 2.134 21 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 21 F C 1.802 177.600 175.800 -0.003 0.000 1.097 21 F CA 1.782 59.824 58.000 0.070 0.000 1.264 21 F CB -0.237 38.811 39.000 0.079 0.000 1.001 21 F HN 0.143 nan 8.300 nan 0.000 0.479 22 L N -0.159 121.046 121.223 -0.030 0.000 2.072 22 L HA -0.181 4.159 4.340 -0.001 0.000 0.205 22 L C 2.488 179.295 176.870 -0.106 0.000 1.079 22 L CA 1.327 56.076 54.840 -0.151 0.000 0.752 22 L CB -0.804 41.011 42.059 -0.407 0.000 0.906 22 L HN 0.209 nan 8.230 nan 0.000 0.436 23 Q N -0.415 119.339 119.800 -0.076 0.000 2.123 23 Q HA -0.129 4.210 4.340 -0.001 0.000 0.199 23 Q C 1.904 177.875 176.000 -0.049 0.000 0.966 23 Q CA 1.062 56.859 55.803 -0.011 0.000 0.845 23 Q CB -0.090 28.683 28.738 0.058 0.000 0.907 23 Q HN 0.464 nan 8.270 nan 0.000 0.439 24 N N 0.852 119.499 118.700 -0.087 0.000 2.062 24 N HA -0.068 4.672 4.740 -0.001 0.000 0.191 24 N C 1.845 177.216 175.510 -0.231 0.000 1.042 24 N CA 1.133 54.107 53.050 -0.128 0.000 0.845 24 N CB -0.135 38.289 38.487 -0.105 0.000 1.024 24 N HN 0.192 nan 8.380 nan 0.000 0.424 25 I N -0.491 119.837 120.570 -0.403 0.000 2.162 25 I HA -0.161 4.008 4.170 -0.001 0.000 0.238 25 I C 0.911 176.680 176.117 -0.580 0.000 1.076 25 I CA 1.093 62.012 61.300 -0.635 0.000 1.353 25 I CB -0.254 37.045 38.000 -1.168 0.000 1.063 25 I HN -0.028 nan 8.210 nan 0.000 0.408 26 F N 0.930 120.685 119.950 -0.324 0.000 2.732 26 F HA 0.175 4.701 4.527 -0.001 0.000 0.303 26 F C 0.459 176.164 175.800 -0.160 0.000 1.110 26 F CA -0.212 57.621 58.000 -0.278 0.000 1.355 26 F CB -0.917 37.808 39.000 -0.459 0.000 1.081 26 F HN 0.062 nan 8.300 nan 0.000 0.565 27 N N 0.208 118.913 118.700 0.009 0.000 2.708 27 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 27 N C 0.079 175.631 175.510 0.069 0.000 1.097 27 N CA 0.553 53.619 53.050 0.027 0.000 0.710 27 N CB -1.237 37.270 38.487 0.032 0.000 1.032 27 N HN 0.344 nan 8.380 nan 0.000 0.551 28 A N 0.365 123.227 122.820 0.069 0.000 2.520 28 A HA 0.126 4.446 4.320 -0.001 0.000 0.245 28 A C 0.690 178.414 177.584 0.233 0.000 1.072 28 A CA 0.125 52.229 52.037 0.113 0.000 0.761 28 A CB 0.227 19.202 19.000 -0.042 0.000 1.004 28 A HN 0.356 nan 8.150 nan 0.000 0.499 29 E N 2.810 123.167 120.200 0.261 0.000 1.993 29 E HA 0.149 4.498 4.350 -0.001 0.000 0.271 29 E C -0.044 176.719 176.600 0.271 0.000 1.008 29 E CA -0.260 56.276 56.400 0.226 0.000 0.814 29 E CB 0.258 30.044 29.700 0.142 0.000 1.098 29 E HN 0.744 nan 8.360 nan 0.000 0.407 30 E N 4.443 124.800 120.200 0.263 0.000 2.415 30 E HA -0.032 4.317 4.350 -0.001 0.000 0.263 30 E C 0.755 177.306 176.600 -0.082 0.000 0.995 30 E CA 0.224 56.568 56.400 -0.094 0.000 0.915 30 E CB 0.502 30.128 29.700 -0.124 0.000 0.951 30 E HN 0.735 nan 8.360 nan 0.000 0.449 31 I N 1.936 122.437 120.570 -0.115 0.000 4.439 31 I HA 0.344 4.514 4.170 -0.001 0.000 0.331 31 I C -0.717 175.415 176.117 0.024 0.000 1.345 31 I CA -0.577 60.714 61.300 -0.015 0.000 1.193 31 I CB 0.603 38.620 38.000 0.028 0.000 1.221 31 I HN 0.423 nan 8.210 nan 0.000 0.429 32 Y N 0.953 121.119 120.300 -0.223 0.000 2.474 32 Y HA 0.651 5.200 4.550 -0.001 0.000 0.326 32 Y C -1.662 173.987 175.900 -0.419 0.000 1.160 32 Y CA -0.830 57.090 58.100 -0.301 0.000 1.056 32 Y CB 1.860 40.111 38.460 -0.349 0.000 1.330 32 Y HN 0.001 nan 8.280 nan 0.000 0.447 33 S N 2.503 117.404 115.700 -1.332 0.000 2.538 33 S HA 0.391 4.860 4.470 -0.001 0.000 0.288 33 S C 0.449 174.331 174.600 -1.196 0.000 1.108 33 S CA -0.032 57.582 58.200 -0.977 0.000 0.971 33 S CB 1.199 64.105 63.200 -0.491 0.000 1.041 33 S HN 0.942 nan 8.310 nan 0.000 0.483 34 S N 3.293 118.555 115.700 -0.731 0.000 2.447 34 S HA -0.006 4.463 4.470 -0.001 0.000 0.233 34 S C 1.859 176.311 174.600 -0.248 0.000 1.006 34 S CA 1.038 59.019 58.200 -0.366 0.000 0.957 34 S CB -0.726 62.410 63.200 -0.106 0.000 0.773 34 S HN 0.901 nan 8.310 nan 0.000 0.507 35 G N 1.688 110.337 108.800 -0.252 0.000 2.509 35 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.218 35 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.218 35 G C 0.687 175.492 174.900 -0.158 0.000 1.124 35 G CA 0.558 45.563 45.100 -0.158 0.000 0.776 35 G HN 0.493 nan 8.290 nan 0.000 0.547 36 D N 0.666 120.922 120.400 -0.241 0.000 2.389 36 D HA 0.093 4.732 4.640 -0.001 0.000 0.250 36 D C 0.998 177.240 176.300 -0.096 0.000 1.136 36 D CA 0.771 54.664 54.000 -0.179 0.000 0.945 36 D CB -0.128 40.525 40.800 -0.245 0.000 0.890 36 D HN 0.681 nan 8.370 nan 0.000 0.525 37 K N -3.915 116.438 120.400 -0.077 0.000 2.809 37 K HA 0.533 4.852 4.320 -0.001 0.000 0.293 37 K C -0.782 175.803 176.600 -0.025 0.000 1.061 37 K CA -0.997 55.271 56.287 -0.032 0.000 0.837 37 K CB 0.266 32.766 32.500 0.001 0.000 1.524 37 K HN -0.184 nan 8.250 nan 0.000 0.370 38 T N -0.668 113.880 114.554 -0.009 0.000 2.902 38 T HA 0.599 4.948 4.350 -0.001 0.000 0.283 38 T C 0.331 175.035 174.700 0.006 0.000 1.009 38 T CA 0.005 62.102 62.100 -0.005 0.000 1.051 38 T CB 0.268 69.134 68.868 -0.004 0.000 0.999 38 T HN 1.903 nan 8.240 nan 0.000 0.474 39 F N 0.335 120.289 119.950 0.008 0.000 2.329 39 F HA 0.226 4.752 4.527 -0.001 0.000 0.418 39 F C 0.347 176.162 175.800 0.025 0.000 1.164 39 F CA -0.155 57.855 58.000 0.015 0.000 1.372 39 F CB -2.112 36.897 39.000 0.016 0.000 2.058 39 F HN 1.215 nan 8.300 nan 0.000 0.769 40 S N 1.901 117.617 115.700 0.026 0.000 2.532 40 S HA 0.922 5.391 4.470 -0.001 0.000 0.299 40 S C 1.382 176.009 174.600 0.044 0.000 1.105 40 S CA 0.247 58.472 58.200 0.042 0.000 1.018 40 S CB 1.221 64.444 63.200 0.038 0.000 1.021 40 S HN 2.267 nan 8.310 nan 0.000 0.483 41 L N 3.658 124.913 121.223 0.053 0.000 2.064 41 L HA 0.080 4.419 4.340 -0.001 0.000 0.216 41 L C 1.176 178.078 176.870 0.054 0.000 1.077 41 L CA 2.397 57.269 54.840 0.052 0.000 0.766 41 L CB -2.100 39.994 42.059 0.060 0.000 0.890 41 L HN 1.013 nan 8.230 nan 0.000 0.435 42 S N -3.714 112.025 115.700 0.064 0.000 2.588 42 S HA 0.485 4.954 4.470 -0.001 0.000 0.269 42 S C -0.741 173.896 174.600 0.062 0.000 1.157 42 S CA -0.581 57.657 58.200 0.064 0.000 0.824 42 S CB 1.287 64.533 63.200 0.077 0.000 1.126 42 S HN 0.484 nan 8.310 nan 0.000 0.464 43 K N 1.434 121.866 120.400 0.054 0.000 2.349 43 K HA 0.286 4.605 4.320 -0.001 0.000 0.289 43 K C -0.374 176.267 176.600 0.069 0.000 1.064 43 K CA 0.237 56.548 56.287 0.041 0.000 0.947 43 K CB 0.018 32.541 32.500 0.038 0.000 1.007 43 K HN 0.818 nan 8.250 nan 0.000 0.478 44 E N 3.194 123.421 120.200 0.045 0.000 2.423 44 E HA 0.420 4.769 4.350 -0.001 0.000 0.280 44 E C -1.525 175.068 176.600 -0.011 0.000 1.030 44 E CA -1.205 55.256 56.400 0.101 0.000 0.812 44 E CB 1.517 31.339 29.700 0.204 0.000 1.313 44 E HN 0.235 nan 8.360 nan 0.000 0.456 45 K N 0.965 121.436 120.400 0.117 0.000 2.469 45 K HA 0.500 4.820 4.320 -0.001 0.000 0.254 45 K C -1.407 175.371 176.600 0.296 0.000 0.939 45 K CA -0.675 55.575 56.287 -0.061 0.000 0.812 45 K CB 2.096 34.524 32.500 -0.121 0.000 1.301 45 K HN 0.387 nan 8.250 nan 0.000 0.433 46 F N 2.093 121.979 119.950 -0.107 0.000 2.495 46 F HA 0.552 5.078 4.527 -0.001 0.000 0.327 46 F C -0.355 175.306 175.800 -0.233 0.000 1.103 46 F CA -1.129 56.942 58.000 0.118 0.000 0.949 46 F CB 1.140 40.344 39.000 0.340 0.000 1.142 46 F HN 0.292 nan 8.300 nan 0.000 0.457 47 F N 1.928 122.145 119.950 0.445 0.000 2.620 47 F HA 0.611 5.137 4.527 -0.002 0.000 0.320 47 F C -0.720 175.231 175.800 0.253 0.000 1.069 47 F CA -1.124 57.040 58.000 0.273 0.000 0.953 47 F CB 1.598 40.711 39.000 0.189 0.000 1.322 47 F HN 0.132 nan 8.300 nan 0.000 0.479 48 L N 3.011 124.454 121.223 0.367 0.000 2.305 48 L HA 0.558 4.897 4.340 -0.001 0.000 0.284 48 L C -0.988 176.014 176.870 0.220 0.000 1.013 48 L CA -0.356 54.637 54.840 0.255 0.000 0.819 48 L CB 1.482 43.636 42.059 0.158 0.000 1.227 48 L HN 0.490 nan 8.230 nan 0.000 0.417 49 I N 4.087 124.780 120.570 0.204 0.000 2.437 49 I HA 0.310 4.479 4.170 -0.001 0.000 0.279 49 I C 0.602 176.835 176.117 0.194 0.000 1.028 49 I CA -0.580 60.801 61.300 0.135 0.000 1.142 49 I CB 1.663 39.663 38.000 -0.001 0.000 1.266 49 I HN 0.834 nan 8.210 nan 0.000 0.461 50 A N 4.721 127.637 122.820 0.159 0.000 2.466 50 A HA -0.082 4.237 4.320 -0.001 0.000 0.295 50 A C 1.490 179.175 177.584 0.169 0.000 1.465 50 A CA 1.064 53.201 52.037 0.166 0.000 0.744 50 A CB -1.642 17.484 19.000 0.210 0.000 1.098 50 A HN 1.667 nan 8.150 nan 0.000 0.402 51 G N -1.883 107.003 108.800 0.144 0.000 2.640 51 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.226 51 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.226 51 G C 0.418 175.419 174.900 0.168 0.000 1.222 51 G CA 0.540 45.719 45.100 0.132 0.000 0.729 51 G HN 2.195 nan 8.290 nan 0.000 0.516 52 L N 1.269 122.615 121.223 0.205 0.000 2.490 52 L HA 0.541 4.880 4.340 -0.001 0.000 0.274 52 L C 0.244 177.307 176.870 0.321 0.000 1.201 52 L CA -0.961 54.021 54.840 0.237 0.000 0.869 52 L CB 0.312 42.516 42.059 0.240 0.000 1.123 52 L HN 0.399 nan 8.230 nan 0.000 0.484 53 W N 8.246 129.607 121.300 0.101 0.000 2.367 53 W HA 0.378 5.037 4.660 -0.002 0.000 0.329 53 W C -1.128 175.459 176.519 0.113 0.000 1.066 53 W CA -1.377 56.023 57.345 0.091 0.000 1.435 53 W CB -0.019 29.461 29.460 0.034 0.000 1.296 53 W HN 0.250 nan 8.180 nan 0.000 0.401 54 I N 6.908 127.730 120.570 0.420 0.000 2.359 54 I HA 0.210 4.380 4.170 -0.001 0.000 0.294 54 I C -0.052 176.270 176.117 0.342 0.000 0.987 54 I CA -0.821 60.640 61.300 0.269 0.000 1.225 54 I CB 0.335 38.492 38.000 0.261 0.000 1.366 54 I HN 0.219 nan 8.210 nan 0.000 0.466 55 C N 6.868 126.257 119.300 0.148 0.000 2.417 55 C HA 0.629 5.089 4.460 -0.001 0.000 0.324 55 C C 0.068 175.243 174.990 0.309 0.000 1.240 55 C CA -0.627 58.541 59.018 0.250 0.000 1.632 55 C CB 1.349 29.026 27.740 -0.105 0.000 2.241 55 C HN 0.451 nan 8.230 nan 0.000 0.499 56 I N 3.693 124.531 120.570 0.446 0.000 2.436 56 I HA 0.500 4.669 4.170 -0.001 0.000 0.289 56 I C -0.184 176.112 176.117 0.298 0.000 1.010 56 I CA -0.428 61.072 61.300 0.335 0.000 1.098 56 I CB 1.302 39.532 38.000 0.384 0.000 1.266 56 I HN 0.622 nan 8.210 nan 0.000 0.434 57 M N 4.232 123.964 119.600 0.219 0.000 2.465 57 M HA 0.392 4.871 4.480 -0.001 0.000 0.316 57 M C -0.237 176.152 176.300 0.149 0.000 1.121 57 M CA -0.651 54.760 55.300 0.183 0.000 0.934 57 M CB 3.051 35.751 32.600 0.166 0.000 1.692 57 M HN 0.455 nan 8.290 nan 0.000 0.444 58 E N 0.827 121.102 120.200 0.124 0.000 2.227 58 E HA 0.659 5.009 4.350 -0.001 0.000 0.282 58 E C -0.624 176.030 176.600 0.090 0.000 1.015 58 E CA -0.243 56.220 56.400 0.104 0.000 0.823 58 E CB 1.310 31.062 29.700 0.086 0.000 1.081 58 E HN 0.831 nan 8.360 nan 0.000 0.396 59 G N 2.644 111.496 108.800 0.087 0.000 2.559 59 G HA2 0.033 3.992 3.960 -0.001 0.000 0.291 59 G HA3 0.033 3.992 3.960 -0.001 0.000 0.291 59 G C -0.513 174.427 174.900 0.067 0.000 1.424 59 G CA -0.500 44.643 45.100 0.072 0.000 0.786 59 G HN 0.599 nan 8.290 nan 0.000 0.485 60 D N -0.460 119.972 120.400 0.053 0.000 2.348 60 D HA 0.062 4.702 4.640 -0.001 0.000 0.211 60 D C 1.688 178.014 176.300 0.043 0.000 0.998 60 D CA 0.908 54.935 54.000 0.045 0.000 0.873 60 D CB 0.147 40.967 40.800 0.033 0.000 0.925 60 D HN 0.537 nan 8.370 nan 0.000 0.524 61 S N 0.335 116.063 115.700 0.046 0.000 2.546 61 S HA 0.182 4.651 4.470 -0.001 0.000 0.290 61 S C -0.265 174.359 174.600 0.040 0.000 1.290 61 S CA -0.768 57.454 58.200 0.037 0.000 1.069 61 S CB 1.076 64.298 63.200 0.038 0.000 0.846 61 S HN 0.267 nan 8.310 nan 0.000 0.495 62 L N 3.235 124.470 121.223 0.020 0.000 2.381 62 L HA 0.437 4.777 4.340 -0.001 0.000 0.274 62 L C -0.450 176.406 176.870 -0.023 0.000 0.988 62 L CA -0.518 54.327 54.840 0.008 0.000 0.824 62 L CB 2.029 44.096 42.059 0.013 0.000 1.263 62 L HN 0.906 nan 8.230 nan 0.000 0.410 63 Q N 2.065 121.827 119.800 -0.063 0.000 2.235 63 Q HA 0.544 4.883 4.340 -0.001 0.000 0.250 63 Q C -0.913 175.046 176.000 -0.069 0.000 0.909 63 Q CA -0.755 54.999 55.803 -0.081 0.000 0.910 63 Q CB 1.306 29.957 28.738 -0.145 0.000 1.223 63 Q HN 0.613 nan 8.270 nan 0.000 0.432 64 E N 1.545 121.718 120.200 -0.045 0.000 2.383 64 E HA 0.166 4.515 4.350 -0.001 0.000 0.264 64 E C -0.673 175.914 176.600 -0.021 0.000 1.050 64 E CA -0.564 55.817 56.400 -0.032 0.000 0.896 64 E CB 0.524 30.212 29.700 -0.020 0.000 0.982 64 E HN 0.338 nan 8.360 nan 0.000 0.424 65 R N 1.563 122.058 120.500 -0.009 0.000 2.484 65 R HA 0.185 4.524 4.340 -0.001 0.000 0.293 65 R C 0.069 176.416 176.300 0.078 0.000 1.023 65 R CA 0.444 56.578 56.100 0.056 0.000 1.037 65 R CB -0.067 30.250 30.300 0.029 0.000 0.951 65 R HN 0.810 nan 8.270 nan 0.000 0.418 66 T N -1.391 113.227 114.554 0.106 0.000 2.812 66 T HA 0.108 4.457 4.350 -0.001 0.000 0.294 66 T C -0.069 174.723 174.700 0.153 0.000 1.159 66 T CA -0.787 61.372 62.100 0.099 0.000 1.008 66 T CB 0.769 69.664 68.868 0.046 0.000 1.289 66 T HN 0.533 nan 8.240 nan 0.000 0.514 67 Y N 1.134 121.435 120.300 0.002 0.000 2.529 67 Y HA 0.326 4.876 4.550 -0.001 0.000 0.290 67 Y C 0.708 176.673 175.900 0.108 0.000 1.177 67 Y CA -0.943 57.167 58.100 0.017 0.000 1.305 67 Y CB -0.587 37.866 38.460 -0.012 0.000 1.047 67 Y HN 0.531 nan 8.280 nan 0.000 0.522 68 N N 2.782 121.459 118.700 -0.037 0.000 2.454 68 N HA 0.008 4.747 4.740 -0.001 0.000 0.260 68 N C -0.522 174.888 175.510 -0.166 0.000 1.218 68 N CA 0.770 53.717 53.050 -0.173 0.000 0.904 68 N CB 0.193 38.603 38.487 -0.127 0.000 1.065 68 N HN 0.497 nan 8.380 nan 0.000 0.462 69 H N -0.130 118.735 119.070 -0.340 0.000 3.017 69 H HA 0.477 5.033 4.556 -0.001 0.000 0.346 69 H C -1.038 174.098 175.328 -0.320 0.000 1.286 69 H CA -0.755 55.093 56.048 -0.332 0.000 1.120 69 H CB 1.007 30.597 29.762 -0.285 0.000 1.860 69 H HN 0.227 nan 8.280 nan 0.000 0.542 70 I N 1.118 121.552 120.570 -0.228 0.000 2.493 70 I HA 0.606 4.775 4.170 -0.001 0.000 0.298 70 I C -0.183 175.834 176.117 -0.167 0.000 0.998 70 I CA -0.949 60.176 61.300 -0.291 0.000 1.137 70 I CB 1.840 39.638 38.000 -0.336 0.000 1.310 70 I HN 0.742 nan 8.210 nan 0.000 0.445 71 A N 5.895 128.555 122.820 -0.268 0.000 2.356 71 A HA 0.809 5.128 4.320 -0.001 0.000 0.310 71 A C -1.217 176.183 177.584 -0.305 0.000 1.075 71 A CA -0.334 51.616 52.037 -0.146 0.000 0.746 71 A CB 0.748 19.704 19.000 -0.074 0.000 1.221 71 A HN 0.509 nan 8.150 nan 0.000 0.443 72 F N 0.329 120.325 119.950 0.076 0.000 2.432 72 F HA 0.587 5.113 4.527 -0.001 0.000 0.329 72 F C 0.627 176.459 175.800 0.052 0.000 1.076 72 F CA -0.394 57.654 58.000 0.079 0.000 1.018 72 F CB 1.806 40.892 39.000 0.144 0.000 1.201 72 F HN 0.613 nan 8.300 nan 0.000 0.489 73 Q N 3.196 123.124 119.800 0.214 0.000 2.267 73 Q HA 0.634 4.973 4.340 -0.001 0.000 0.255 73 Q C -0.960 175.084 176.000 0.074 0.000 0.923 73 Q CA -0.217 55.658 55.803 0.121 0.000 0.925 73 Q CB 0.879 29.674 28.738 0.095 0.000 1.195 73 Q HN 0.571 nan 8.270 nan 0.000 0.417 74 I N -0.760 119.817 120.570 0.011 0.000 3.279 74 I HA 0.587 4.756 4.170 -0.001 0.000 0.315 74 I C -0.911 175.203 176.117 -0.006 0.000 1.187 74 I CA -1.348 59.945 61.300 -0.011 0.000 0.953 74 I CB 1.990 39.923 38.000 -0.111 0.000 1.279 74 I HN 0.327 nan 8.210 nan 0.000 0.465 75 Q N 1.158 120.975 119.800 0.028 0.000 2.193 75 Q HA 0.450 4.789 4.340 -0.001 0.000 0.246 75 Q C 0.699 176.704 176.000 0.009 0.000 0.959 75 Q CA -0.661 55.149 55.803 0.013 0.000 0.904 75 Q CB 1.678 30.434 28.738 0.029 0.000 1.238 75 Q HN 0.804 nan 8.270 nan 0.000 0.469 76 S N 0.963 116.658 115.700 -0.008 0.000 2.423 76 S HA -0.142 4.328 4.470 -0.001 0.000 0.231 76 S C 1.172 175.779 174.600 0.011 0.000 1.014 76 S CA 1.297 59.492 58.200 -0.008 0.000 0.965 76 S CB 0.105 63.295 63.200 -0.016 0.000 0.785 76 S HN 0.509 nan 8.310 nan 0.000 0.495 77 E N 1.617 121.826 120.200 0.016 0.000 2.274 77 E HA -0.074 4.276 4.350 -0.001 0.000 0.194 77 E C 1.439 178.055 176.600 0.026 0.000 0.996 77 E CA 0.742 57.151 56.400 0.015 0.000 0.840 77 E CB -0.169 29.537 29.700 0.010 0.000 0.772 77 E HN 0.624 nan 8.360 nan 0.000 0.491 78 E N 0.249 120.485 120.200 0.059 0.000 2.479 78 E HA 0.041 4.390 4.350 -0.001 0.000 0.193 78 E C 1.386 178.085 176.600 0.165 0.000 1.049 78 E CA -0.030 56.434 56.400 0.107 0.000 0.870 78 E CB 0.416 30.245 29.700 0.216 0.000 0.944 78 E HN 0.040 nan 8.360 nan 0.000 0.492 79 V N 1.955 121.927 119.914 0.098 0.000 2.261 79 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 79 V C 1.701 177.840 176.094 0.075 0.000 1.047 79 V CA 2.114 64.467 62.300 0.090 0.000 1.015 79 V CB -0.323 31.526 31.823 0.043 0.000 0.642 79 V HN 0.223 nan 8.190 nan 0.000 0.446 80 D N -0.167 120.254 120.400 0.036 0.000 2.104 80 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 80 D C 2.244 178.534 176.300 -0.017 0.000 0.994 80 D CA 1.353 55.359 54.000 0.009 0.000 0.830 80 D CB -0.266 40.532 40.800 -0.004 0.000 0.959 80 D HN 0.562 nan 8.370 nan 0.000 0.452 81 E N -0.311 119.862 120.200 -0.045 0.000 2.058 81 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 81 E C 2.202 178.680 176.600 -0.203 0.000 0.997 81 E CA 0.877 57.191 56.400 -0.143 0.000 0.801 81 E CB -0.327 29.244 29.700 -0.216 0.000 0.746 81 E HN 0.449 nan 8.360 nan 0.000 0.450 82 Y N 0.998 121.228 120.300 -0.116 0.000 2.274 82 Y HA -0.159 4.390 4.550 -0.001 0.000 0.290 82 Y C 2.663 178.450 175.900 -0.189 0.000 1.145 82 Y CA 1.391 59.386 58.100 -0.176 0.000 1.203 82 Y CB -0.056 38.306 38.460 -0.163 0.000 0.984 82 Y HN 0.009 nan 8.280 nan 0.000 0.533 83 T N -0.900 113.665 114.554 0.018 0.000 2.995 83 T HA -0.145 4.204 4.350 -0.001 0.000 0.269 83 T C 1.592 176.258 174.700 -0.056 0.000 1.091 83 T CA 1.355 63.443 62.100 -0.020 0.000 1.128 83 T CB -0.061 68.814 68.868 0.011 0.000 0.891 83 T HN 0.237 nan 8.240 nan 0.000 0.492 84 E N 1.402 121.558 120.200 -0.074 0.000 2.086 84 E HA 0.038 4.388 4.350 -0.001 0.000 0.190 84 E C 2.314 178.846 176.600 -0.113 0.000 0.975 84 E CA 0.892 57.242 56.400 -0.082 0.000 0.813 84 E CB 0.020 29.668 29.700 -0.086 0.000 0.768 84 E HN 0.330 nan 8.360 nan 0.000 0.457 85 R N 0.123 120.525 120.500 -0.164 0.000 2.096 85 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 85 R C 2.111 178.289 176.300 -0.203 0.000 1.127 85 R CA 1.273 57.255 56.100 -0.198 0.000 0.968 85 R CB -0.288 29.843 30.300 -0.282 0.000 0.861 85 R HN 0.247 nan 8.270 nan 0.000 0.440 86 I N 1.246 121.677 120.570 -0.233 0.000 2.193 86 I HA -0.221 3.948 4.170 -0.001 0.000 0.240 86 I C 2.382 178.418 176.117 -0.136 0.000 1.084 86 I CA 1.361 62.490 61.300 -0.285 0.000 1.365 86 I CB -0.978 36.776 38.000 -0.410 0.000 1.064 86 I HN 0.161 nan 8.210 nan 0.000 0.410 87 K N 1.290 121.636 120.400 -0.090 0.000 2.063 87 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 87 K C 2.016 178.602 176.600 -0.025 0.000 1.048 87 K CA 1.698 57.965 56.287 -0.034 0.000 0.928 87 K CB -0.046 32.440 32.500 -0.025 0.000 0.713 87 K HN 0.256 nan 8.250 nan 0.000 0.442 88 A N 0.606 123.398 122.820 -0.047 0.000 2.178 88 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 88 A C 1.587 179.163 177.584 -0.014 0.000 1.157 88 A CA 0.938 52.955 52.037 -0.034 0.000 0.689 88 A CB -0.203 18.764 19.000 -0.055 0.000 0.787 88 A HN 0.341 nan 8.150 nan 0.000 0.465 89 L N -1.543 119.676 121.223 -0.007 0.000 2.857 89 L HA 0.264 4.603 4.340 -0.001 0.000 0.249 89 L C 1.462 178.390 176.870 0.095 0.000 1.172 89 L CA 0.284 55.151 54.840 0.045 0.000 0.980 89 L CB 0.024 42.109 42.059 0.044 0.000 1.299 89 L HN 0.469 nan 8.230 nan 0.000 0.535 90 G N 1.653 110.494 108.800 0.068 0.000 2.258 90 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.274 90 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.274 90 G C 0.391 175.373 174.900 0.137 0.000 1.021 90 G CA 0.597 45.752 45.100 0.092 0.000 0.798 90 G HN 0.337 nan 8.290 nan 0.000 0.507 91 V N -2.428 117.567 119.914 0.135 0.000 2.732 91 V HA 0.685 4.804 4.120 -0.001 0.000 0.297 91 V C 0.708 176.915 176.094 0.188 0.000 1.060 91 V CA -0.680 61.729 62.300 0.183 0.000 1.038 91 V CB 1.797 33.742 31.823 0.203 0.000 1.003 91 V HN 0.451 nan 8.190 nan 0.000 0.481 92 E N 4.036 124.382 120.200 0.243 0.000 2.415 92 E HA 0.242 4.591 4.350 -0.001 0.000 0.263 92 E C -0.664 176.144 176.600 0.346 0.000 0.995 92 E CA -0.099 56.464 56.400 0.271 0.000 0.915 92 E CB 0.542 30.415 29.700 0.289 0.000 0.951 92 E HN 0.791 nan 8.360 nan 0.000 0.449 93 M N 4.356 124.117 119.600 0.269 0.000 2.253 93 M HA 0.293 4.772 4.480 -0.001 0.000 0.314 93 M C -0.392 176.049 176.300 0.235 0.000 1.019 93 M CA -1.066 54.399 55.300 0.275 0.000 0.932 93 M CB 1.822 34.537 32.600 0.192 0.000 1.606 93 M HN 0.249 nan 8.290 nan 0.000 0.430 94 K N 2.238 122.781 120.400 0.238 0.000 2.230 94 K HA 0.427 4.746 4.320 -0.001 0.000 0.253 94 K C -2.336 174.354 176.600 0.150 0.000 1.008 94 K CA -1.248 55.144 56.287 0.176 0.000 0.910 94 K CB -0.278 32.291 32.500 0.114 0.000 0.994 94 K HN 0.334 nan 8.250 nan 0.000 0.495 95 P HA 0.125 nan 4.420 nan 0.000 0.276 95 P C -0.509 176.850 177.300 0.098 0.000 1.261 95 P CA -0.490 62.664 63.100 0.089 0.000 0.800 95 P CB 0.464 32.199 31.700 0.059 0.000 1.066 96 E N 1.204 121.457 120.200 0.089 0.000 2.480 96 E HA -0.034 4.315 4.350 -0.001 0.000 0.258 96 E C 0.252 176.898 176.600 0.078 0.000 0.984 96 E CA 0.567 57.025 56.400 0.097 0.000 0.930 96 E CB 0.391 30.136 29.700 0.075 0.000 0.936 96 E HN 0.258 nan 8.360 nan 0.000 0.466 97 R N 3.875 124.437 120.500 0.103 0.000 2.410 97 R HA 0.227 4.566 4.340 -0.001 0.000 0.288 97 R C -2.134 174.200 176.300 0.057 0.000 1.051 97 R CA -1.619 54.516 56.100 0.058 0.000 1.021 97 R CB 0.418 30.768 30.300 0.083 0.000 1.032 97 R HN 0.168 nan 8.270 nan 0.000 0.481 98 P HA 0.034 nan 4.420 nan 0.000 0.263 98 P C -0.700 176.626 177.300 0.043 0.000 1.195 98 P CA 0.346 63.461 63.100 0.025 0.000 0.762 98 P CB 0.648 32.350 31.700 0.003 0.000 0.799 99 R N 1.597 122.127 120.500 0.050 0.000 2.603 99 R HA 0.631 4.970 4.340 -0.001 0.000 0.225 99 R C -0.108 176.219 176.300 0.046 0.000 1.300 99 R CA -0.849 55.287 56.100 0.060 0.000 1.075 99 R CB 0.789 31.128 30.300 0.066 0.000 1.663 99 R HN 0.298 nan 8.270 nan 0.000 0.546 100 V N -1.621 118.322 119.914 0.048 0.000 2.719 100 V HA 0.219 4.338 4.120 -0.001 0.000 0.330 100 V C -0.861 175.254 176.094 0.035 0.000 1.224 100 V CA -0.822 61.500 62.300 0.037 0.000 1.314 100 V CB 0.357 32.202 31.823 0.037 0.000 1.416 100 V HN 0.740 nan 8.190 nan 0.000 0.651 101 Q N 1.588 121.408 119.800 0.033 0.000 2.352 101 Q HA -0.137 4.202 4.340 -0.001 0.000 0.347 101 Q C 1.204 177.221 176.000 0.029 0.000 1.233 101 Q CA 1.370 57.190 55.803 0.028 0.000 1.080 101 Q CB -1.267 27.484 28.738 0.021 0.000 1.195 101 Q HN 1.653 nan 8.270 nan 0.000 0.297 102 G N 1.414 110.234 108.800 0.033 0.000 2.559 102 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.202 102 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.202 102 G C -0.346 174.583 174.900 0.048 0.000 0.992 102 G CA -0.152 44.968 45.100 0.033 0.000 0.764 102 G HN 0.430 nan 8.290 nan 0.000 0.525 103 E N 1.008 121.245 120.200 0.061 0.000 2.113 103 E HA 0.552 4.901 4.350 -0.001 0.000 0.273 103 E C 1.048 177.702 176.600 0.089 0.000 0.924 103 E CA -0.198 56.262 56.400 0.100 0.000 0.764 103 E CB 0.694 30.459 29.700 0.109 0.000 1.104 103 E HN 0.334 nan 8.360 nan 0.000 0.406 104 G N 3.731 112.569 108.800 0.062 0.000 2.664 104 G HA2 0.001 3.961 3.960 -0.001 0.000 0.242 104 G HA3 0.001 3.961 3.960 -0.001 0.000 0.242 104 G C 0.089 174.993 174.900 0.006 0.000 1.225 104 G CA -0.540 44.536 45.100 -0.039 0.000 0.849 104 G HN 0.530 nan 8.290 nan 0.000 0.581 105 R N -0.238 120.249 120.500 -0.022 0.000 2.694 105 R HA 0.312 4.651 4.340 -0.001 0.000 0.268 105 R C -0.255 176.067 176.300 0.037 0.000 1.061 105 R CA 0.189 56.304 56.100 0.025 0.000 1.133 105 R CB 0.749 31.057 30.300 0.014 0.000 1.020 105 R HN 0.414 nan 8.270 nan 0.000 0.475 106 S N 1.090 116.841 115.700 0.086 0.000 2.595 106 S HA 0.587 5.056 4.470 -0.001 0.000 0.281 106 S C -0.442 174.172 174.600 0.023 0.000 1.117 106 S CA -0.703 57.527 58.200 0.050 0.000 0.873 106 S CB 1.893 65.121 63.200 0.048 0.000 1.108 106 S HN 0.405 nan 8.310 nan 0.000 0.477 107 I N 2.231 122.772 120.570 -0.048 0.000 2.447 107 I HA 0.413 4.582 4.170 -0.001 0.000 0.287 107 I C -1.510 174.626 176.117 0.031 0.000 1.023 107 I CA -0.494 60.852 61.300 0.078 0.000 1.083 107 I CB 1.266 39.350 38.000 0.140 0.000 1.245 107 I HN 0.570 nan 8.210 nan 0.000 0.434 108 Y N 6.517 126.921 120.300 0.174 0.000 2.446 108 Y HA 0.722 5.271 4.550 -0.001 0.000 0.338 108 Y C -0.252 175.756 175.900 0.180 0.000 1.055 108 Y CA -0.539 57.576 58.100 0.026 0.000 1.101 108 Y CB 1.934 40.342 38.460 -0.088 0.000 1.221 108 Y HN 0.484 nan 8.280 nan 0.000 0.460 109 F N -0.843 119.177 119.950 0.116 0.000 2.799 109 F HA 0.595 5.122 4.527 -0.001 0.000 0.316 109 F C -2.359 173.480 175.800 0.065 0.000 1.155 109 F CA -1.984 56.069 58.000 0.088 0.000 0.916 109 F CB 0.723 39.820 39.000 0.161 0.000 1.294 109 F HN 0.282 nan 8.300 nan 0.000 0.447 110 Y N 0.896 121.458 120.300 0.435 0.000 2.596 110 Y HA 0.493 5.042 4.550 -0.002 0.000 0.326 110 Y C 0.372 176.416 175.900 0.240 0.000 1.167 110 Y CA -0.373 57.919 58.100 0.320 0.000 1.246 110 Y CB 0.817 39.380 38.460 0.172 0.000 1.347 110 Y HN 0.760 nan 8.280 nan 0.000 0.515 111 D N -0.670 119.829 120.400 0.165 0.000 2.466 111 D HA 0.123 4.762 4.640 -0.001 0.000 0.271 111 D C 0.030 175.922 176.300 -0.680 0.000 1.193 111 D CA -0.115 53.343 54.000 -0.902 0.000 1.103 111 D CB -0.163 40.228 40.800 -0.682 0.000 1.184 111 D HN 0.445 nan 8.370 nan 0.000 0.593 112 F N -0.896 118.915 119.950 -0.232 0.000 2.695 112 F HA 0.270 4.796 4.527 -0.001 0.000 0.303 112 F C 0.724 176.545 175.800 0.034 0.000 1.091 112 F CA -0.314 57.643 58.000 -0.072 0.000 1.300 112 F CB 0.517 39.463 39.000 -0.090 0.000 1.071 112 F HN -0.051 nan 8.300 nan 0.000 0.578 113 D N 0.494 121.043 120.400 0.249 0.000 2.891 113 D HA 0.078 4.717 4.640 -0.001 0.000 0.312 113 D C -0.235 176.189 176.300 0.207 0.000 1.354 113 D CA 0.039 54.208 54.000 0.283 0.000 0.838 113 D CB -0.052 40.991 40.800 0.404 0.000 1.117 113 D HN 0.046 nan 8.370 nan 0.000 0.473 114 N N 0.971 119.758 118.700 0.145 0.000 2.714 114 N HA -0.188 4.551 4.740 -0.001 0.000 0.250 114 N C -0.711 174.892 175.510 0.154 0.000 1.117 114 N CA 0.836 53.941 53.050 0.092 0.000 0.719 114 N CB -1.787 36.674 38.487 -0.043 0.000 1.081 114 N HN 0.538 nan 8.380 nan 0.000 0.557 115 H N 0.223 119.437 119.070 0.241 0.000 2.705 115 H HA 0.377 4.932 4.556 -0.001 0.000 0.291 115 H C 0.342 175.698 175.328 0.047 0.000 1.085 115 H CA -0.625 55.483 56.048 0.100 0.000 1.357 115 H CB 0.706 30.538 29.762 0.116 0.000 1.419 115 H HN 0.100 nan 8.280 nan 0.000 0.462 116 L N 4.495 125.693 121.223 -0.042 0.000 2.360 116 L HA 0.259 4.598 4.340 -0.001 0.000 0.276 116 L C -1.220 175.420 176.870 -0.383 0.000 1.121 116 L CA 0.314 55.001 54.840 -0.256 0.000 0.845 116 L CB -0.588 41.342 42.059 -0.216 0.000 1.143 116 L HN 0.425 nan 8.230 nan 0.000 0.452 117 F N 3.320 123.064 119.950 -0.343 0.000 2.575 117 F HA 0.637 5.164 4.527 -0.001 0.000 0.330 117 F C 0.040 175.492 175.800 -0.580 0.000 1.056 117 F CA -0.566 57.194 58.000 -0.400 0.000 0.964 117 F CB 1.731 40.391 39.000 -0.566 0.000 1.258 117 F HN 0.510 nan 8.300 nan 0.000 0.484 118 E N 1.632 121.752 120.200 -0.133 0.000 2.352 118 E HA 0.454 4.803 4.350 -0.001 0.000 0.280 118 E C -2.186 174.438 176.600 0.041 0.000 0.930 118 E CA -0.596 55.621 56.400 -0.305 0.000 0.765 118 E CB 1.802 31.076 29.700 -0.709 0.000 1.219 118 E HN 0.637 nan 8.360 nan 0.000 0.434 119 L N 4.220 125.461 121.223 0.029 0.000 2.295 119 L HA 0.378 4.718 4.340 -0.001 0.000 0.281 119 L C -0.604 176.274 176.870 0.012 0.000 1.018 119 L CA -0.861 54.010 54.840 0.052 0.000 0.841 119 L CB 0.932 42.942 42.059 -0.083 0.000 1.218 119 L HN 0.557 nan 8.230 nan 0.000 0.424 120 H N 2.758 121.790 119.070 -0.063 0.000 2.489 120 H HA 0.683 5.238 4.556 -0.001 0.000 0.322 120 H C -0.452 174.861 175.328 -0.025 0.000 1.091 120 H CA -0.250 55.761 56.048 -0.061 0.000 1.291 120 H CB 1.491 31.223 29.762 -0.050 0.000 1.436 120 H HN 0.669 nan 8.280 nan 0.000 0.480 121 A N 3.028 125.578 122.820 -0.449 0.000 2.288 121 A HA 0.749 5.069 4.320 -0.001 0.000 0.328 121 A C 0.272 177.475 177.584 -0.634 0.000 1.123 121 A CA -0.189 51.636 52.037 -0.354 0.000 0.861 121 A CB 0.310 19.205 19.000 -0.176 0.000 1.272 121 A HN 1.387 nan 8.150 nan 0.000 0.490 122 G N -0.666 107.943 108.800 -0.319 0.000 2.755 122 G HA2 0.332 4.291 3.960 -0.001 0.000 0.686 122 G HA3 0.332 4.291 3.960 -0.001 0.000 0.686 122 G C -0.080 174.719 174.900 -0.167 0.000 1.427 122 G CA 0.148 45.107 45.100 -0.235 0.000 0.873 122 G HN 2.227 nan 8.290 nan 0.000 0.580 123 T N -1.004 113.546 114.554 -0.006 0.000 2.870 123 T HA 0.670 5.019 4.350 -0.001 0.000 0.277 123 T C 1.497 176.265 174.700 0.114 0.000 1.000 123 T CA 0.129 62.270 62.100 0.067 0.000 0.982 123 T CB 1.586 70.475 68.868 0.035 0.000 1.249 123 T HN 1.628 nan 8.240 nan 0.000 0.589 124 L N 0.334 121.608 121.223 0.085 0.000 2.072 124 L HA 0.194 4.533 4.340 -0.001 0.000 0.205 124 L C 2.560 179.457 176.870 0.044 0.000 1.079 124 L CA 1.865 56.741 54.840 0.061 0.000 0.752 124 L CB -1.194 40.885 42.059 0.033 0.000 0.906 124 L HN 0.952 nan 8.230 nan 0.000 0.436 125 E N -0.616 119.605 120.200 0.035 0.000 2.033 125 E HA -0.362 3.988 4.350 -0.001 0.000 0.199 125 E C 2.145 178.762 176.600 0.028 0.000 1.011 125 E CA 1.655 58.070 56.400 0.026 0.000 0.815 125 E CB -0.202 29.510 29.700 0.020 0.000 0.755 125 E HN 0.567 nan 8.360 nan 0.000 0.451 126 Q N 0.448 120.268 119.800 0.033 0.000 2.368 126 Q HA -0.170 4.169 4.340 -0.001 0.000 0.210 126 Q C 1.663 177.687 176.000 0.040 0.000 0.982 126 Q CA 1.312 57.135 55.803 0.032 0.000 0.884 126 Q CB -0.075 28.682 28.738 0.031 0.000 0.933 126 Q HN 0.005 nan 8.270 nan 0.000 0.460 127 R N -1.166 119.363 120.500 0.048 0.000 2.334 127 R HA 0.256 4.595 4.340 -0.001 0.000 0.216 127 R C 0.765 177.084 176.300 0.032 0.000 0.905 127 R CA 0.465 56.594 56.100 0.049 0.000 1.064 127 R CB 0.230 30.568 30.300 0.063 0.000 1.046 127 R HN 0.378 nan 8.270 nan 0.000 0.508 128 L N -1.512 119.726 121.223 0.026 0.000 2.653 128 L HA 0.260 4.600 4.340 -0.001 0.000 0.230 128 L C 2.182 179.061 176.870 0.015 0.000 1.055 128 L CA 0.592 55.443 54.840 0.018 0.000 0.880 128 L CB -0.168 41.899 42.059 0.014 0.000 1.195 128 L HN 0.104 nan 8.230 nan 0.000 0.492 129 K N 1.519 121.928 120.400 0.016 0.000 2.366 129 K HA -0.130 4.189 4.320 -0.001 0.000 0.202 129 K C 1.567 178.175 176.600 0.013 0.000 1.045 129 K CA 1.555 57.850 56.287 0.014 0.000 0.934 129 K CB -1.685 30.823 32.500 0.014 0.000 0.746 129 K HN 0.438 nan 8.250 nan 0.000 0.470 130 R N 0.000 120.509 120.500 0.015 0.000 2.786 130 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 130 R CA 0.000 56.108 56.100 0.013 0.000 0.921 130 R CB 0.000 30.309 30.300 0.015 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535