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 2i2r_1_C DATA FIRST_RESID 3 DATA SEQUENCE AGVAAWLPFA RAAAIGWMXX XXXXXXXXXX DKNKRQDELI VLNVSGRRFQ DATA SEQUENCE TWRTTLERYP DTLLGSTEKE FFFNEDTKEY FFDRDPEVFR CVLNFYRTGK DATA SEQUENCE LHYPRYECIS AYDDELAFYG ILPEIIGDCC YEEYKDRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.590 177.584 0.010 0.000 1.274 3 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 3 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 4 G N 0.242 109.063 108.800 0.035 0.000 3.434 4 G HA2 0.497 4.448 3.960 -0.014 0.000 0.258 4 G HA3 0.497 4.448 3.960 -0.014 0.000 0.258 4 G C 1.038 176.056 174.900 0.196 0.000 1.128 4 G CA 1.302 46.446 45.100 0.074 0.000 0.792 4 G HN 1.290 nan 8.290 nan 0.000 0.539 5 V N 0.603 120.609 119.914 0.154 0.000 2.667 5 V HA 0.253 4.364 4.120 -0.014 0.000 0.252 5 V C 2.795 179.026 176.094 0.229 0.000 1.065 5 V CA 2.286 64.710 62.300 0.207 0.000 1.083 5 V CB -0.498 31.339 31.823 0.022 0.000 0.692 5 V HN 0.349 nan 8.190 nan 0.000 0.468 6 A N 0.590 123.480 122.820 0.116 0.000 1.986 6 A HA 0.012 4.324 4.320 -0.014 0.000 0.220 6 A C 2.401 180.022 177.584 0.062 0.000 1.171 6 A CA 2.267 54.343 52.037 0.066 0.000 0.640 6 A CB -0.657 18.354 19.000 0.018 0.000 0.811 6 A HN 1.402 nan 8.150 nan 0.000 0.451 7 A N -2.635 120.229 122.820 0.075 0.000 2.235 7 A HA 0.133 4.444 4.320 -0.014 0.000 0.208 7 A C 1.479 178.995 177.584 -0.113 0.000 1.172 7 A CA 0.664 52.667 52.037 -0.056 0.000 0.786 7 A CB -0.666 18.268 19.000 -0.109 0.000 0.804 7 A HN 0.735 nan 8.150 nan 0.000 0.479 8 W N -1.687 119.609 121.300 -0.007 0.000 2.996 8 W HA 0.225 4.875 4.660 -0.016 0.000 0.270 8 W C 2.295 178.845 176.519 0.052 0.000 1.280 8 W CA 0.689 58.094 57.345 0.101 0.000 1.549 8 W CB -0.100 29.443 29.460 0.139 0.000 1.079 8 W HN 0.185 nan 8.180 nan 0.000 0.629 9 L N 1.213 122.541 121.223 0.174 0.000 2.131 9 L HA -0.030 4.302 4.340 -0.014 0.000 0.210 9 L C 0.232 177.101 176.870 -0.001 0.000 1.092 9 L CA 2.139 57.028 54.840 0.082 0.000 0.759 9 L CB -2.626 39.456 42.059 0.037 0.000 0.903 9 L HN -0.140 nan 8.230 nan 0.000 0.435 10 P HA -0.168 nan 4.420 nan 0.000 0.221 10 P C 1.581 178.785 177.300 -0.159 0.000 1.150 10 P CA 1.051 64.036 63.100 -0.192 0.000 0.800 10 P CB -0.273 31.230 31.700 -0.328 0.000 0.787 11 F N 0.598 120.566 119.950 0.031 0.000 2.234 11 F HA -0.083 4.434 4.527 -0.015 0.000 0.299 11 F C 2.619 178.449 175.800 0.051 0.000 1.087 11 F CA 0.739 58.766 58.000 0.045 0.000 1.340 11 F CB -0.741 38.311 39.000 0.086 0.000 1.031 11 F HN -0.043 nan 8.300 nan 0.000 0.500 12 A N 0.869 123.817 122.820 0.212 0.000 1.840 12 A HA -0.108 4.203 4.320 -0.014 0.000 0.214 12 A C 2.389 180.002 177.584 0.047 0.000 1.198 12 A CA 1.929 54.038 52.037 0.120 0.000 0.608 12 A CB -1.347 17.707 19.000 0.090 0.000 0.839 12 A HN 0.263 nan 8.150 nan 0.000 0.443 13 R N -0.433 120.070 120.500 0.005 0.000 2.139 13 R HA -0.010 4.322 4.340 -0.014 0.000 0.243 13 R C 2.433 178.710 176.300 -0.039 0.000 1.145 13 R CA 2.399 58.472 56.100 -0.044 0.000 0.976 13 R CB -1.847 28.417 30.300 -0.059 0.000 0.866 13 R HN 1.018 nan 8.270 nan 0.000 0.449 14 A N 0.494 123.319 122.820 0.007 0.000 1.940 14 A HA 0.235 4.547 4.320 -0.014 0.000 0.219 14 A C 2.713 180.324 177.584 0.045 0.000 1.176 14 A CA 1.742 53.797 52.037 0.030 0.000 0.631 14 A CB -0.643 18.406 19.000 0.083 0.000 0.814 14 A HN 1.060 nan 8.150 nan 0.000 0.446 15 A N -0.924 121.933 122.820 0.062 0.000 2.208 15 A HA 0.459 4.770 4.320 -0.014 0.000 0.209 15 A C 2.160 179.783 177.584 0.064 0.000 1.161 15 A CA 1.272 53.380 52.037 0.119 0.000 0.782 15 A CB -0.546 18.545 19.000 0.152 0.000 0.816 15 A HN 0.817 nan 8.150 nan 0.000 0.477 16 A N 0.545 123.266 122.820 -0.165 0.000 1.874 16 A HA 0.327 4.639 4.320 -0.014 0.000 0.214 16 A C 1.607 178.873 177.584 -0.530 0.000 1.189 16 A CA 0.784 52.474 52.037 -0.578 0.000 0.615 16 A CB -1.385 17.335 19.000 -0.466 0.000 0.830 16 A HN 1.360 nan 8.150 nan 0.000 0.443 17 I N 0.126 120.583 120.570 -0.188 0.000 3.508 17 I HA 0.303 4.465 4.170 -0.014 0.000 0.330 17 I C 1.421 177.597 176.117 0.099 0.000 1.258 17 I CA 1.166 62.435 61.300 -0.052 0.000 1.416 17 I CB -1.831 36.170 38.000 0.003 0.000 1.396 17 I HN 1.502 nan 8.210 nan 0.000 0.485 18 G N 3.358 112.235 108.800 0.130 0.000 2.425 18 G HA2 0.001 3.952 3.960 -0.014 0.000 0.177 18 G HA3 0.001 3.952 3.960 -0.014 0.000 0.177 18 G C -0.079 175.142 174.900 0.536 0.000 0.999 18 G CA 0.527 45.836 45.100 0.348 0.000 0.723 18 G HN 2.273 nan 8.290 nan 0.000 0.491 19 W N -3.103 118.200 121.300 0.006 0.000 3.033 19 W HA 0.720 5.372 4.660 -0.014 0.000 0.398 19 W C 0.681 177.203 176.519 0.005 0.000 1.372 19 W CA 0.565 57.913 57.345 0.005 0.000 1.509 19 W CB -0.791 28.673 29.460 0.005 0.000 1.346 19 W HN 1.810 nan 8.180 nan 0.000 0.653 34 K N -1.024 119.371 120.400 -0.009 0.000 2.202 34 K HA 0.579 4.891 4.320 -0.014 0.000 0.201 34 K C 1.223 177.814 176.600 -0.014 0.000 1.051 34 K CA 1.564 57.844 56.287 -0.012 0.000 0.977 34 K CB -0.146 32.346 32.500 -0.012 0.000 0.792 34 K HN 1.675 nan 8.250 nan 0.000 0.469 35 N N -0.610 118.083 118.700 -0.011 0.000 2.700 35 N HA 0.481 5.213 4.740 -0.014 0.000 0.242 35 N C 0.098 175.604 175.510 -0.007 0.000 1.541 35 N CA 0.548 53.591 53.050 -0.012 0.000 0.764 35 N CB 0.264 38.742 38.487 -0.015 0.000 1.319 35 N HN 0.673 nan 8.380 nan 0.000 0.518 36 K N -1.153 119.244 120.400 -0.004 0.000 2.582 36 K HA 0.661 4.972 4.320 -0.014 0.000 0.204 36 K C 0.653 177.256 176.600 0.005 0.000 1.221 36 K CA 0.863 57.150 56.287 0.000 0.000 1.048 36 K CB -0.001 32.499 32.500 -0.000 0.000 1.011 36 K HN 1.172 nan 8.250 nan 0.000 0.597 37 R N 1.247 121.749 120.500 0.005 0.000 2.360 37 R HA 0.708 5.039 4.340 -0.014 0.000 0.318 37 R C -0.071 176.236 176.300 0.012 0.000 0.950 37 R CA -0.366 55.742 56.100 0.012 0.000 0.837 37 R CB 0.794 31.101 30.300 0.012 0.000 1.165 37 R HN 0.621 nan 8.270 nan 0.000 0.458 38 Q N 0.793 120.606 119.800 0.023 0.000 2.162 38 Q HA 0.386 4.717 4.340 -0.014 0.000 0.197 38 Q C -0.733 175.294 176.000 0.046 0.000 1.013 38 Q CA -0.320 55.500 55.803 0.027 0.000 1.040 38 Q CB 1.431 30.192 28.738 0.038 0.000 1.114 38 Q HN 0.676 nan 8.270 nan 0.000 0.547 39 D N -0.113 120.322 120.400 0.058 0.000 2.248 39 D HA 0.297 4.928 4.640 -0.014 0.000 0.246 39 D C -1.186 175.260 176.300 0.244 0.000 1.027 39 D CA -0.259 53.812 54.000 0.119 0.000 0.853 39 D CB 1.190 42.001 40.800 0.018 0.000 1.243 39 D HN 0.602 nan 8.370 nan 0.000 0.462 40 E N 1.278 121.663 120.200 0.307 0.000 2.299 40 E HA 0.479 4.821 4.350 -0.014 0.000 0.265 40 E C -0.745 176.059 176.600 0.341 0.000 0.911 40 E CA -0.890 55.691 56.400 0.301 0.000 0.789 40 E CB 1.725 31.535 29.700 0.183 0.000 1.246 40 E HN 0.211 nan 8.360 nan 0.000 0.427 41 L N 2.253 123.526 121.223 0.082 0.000 2.326 41 L HA 0.433 4.765 4.340 -0.014 0.000 0.278 41 L C 0.171 177.056 176.870 0.025 0.000 1.092 41 L CA -0.447 54.304 54.840 -0.148 0.000 0.810 41 L CB -0.029 41.767 42.059 -0.437 0.000 1.153 41 L HN 0.497 nan 8.230 nan 0.000 0.439 42 I N -0.034 120.583 120.570 0.079 0.000 2.676 42 I HA 0.766 4.928 4.170 -0.014 0.000 0.309 42 I C -0.720 175.504 176.117 0.179 0.000 0.990 42 I CA -1.005 60.407 61.300 0.187 0.000 1.168 42 I CB 2.053 40.218 38.000 0.275 0.000 1.343 42 I HN 0.240 nan 8.210 nan 0.000 0.482 43 V N 5.562 125.635 119.914 0.264 0.000 2.409 43 V HA 0.401 4.512 4.120 -0.014 0.000 0.291 43 V C -0.058 176.220 176.094 0.307 0.000 1.020 43 V CA -0.466 61.961 62.300 0.211 0.000 0.848 43 V CB 1.271 33.182 31.823 0.147 0.000 0.990 43 V HN 0.531 nan 8.190 nan 0.000 0.430 44 L N 4.586 125.972 121.223 0.272 0.000 2.301 44 L HA 0.472 4.803 4.340 -0.014 0.000 0.278 44 L C 0.396 177.385 176.870 0.198 0.000 1.022 44 L CA -0.241 54.779 54.840 0.302 0.000 0.854 44 L CB 0.934 43.143 42.059 0.249 0.000 1.226 44 L HN 0.588 nan 8.230 nan 0.000 0.429 45 N N 3.141 121.953 118.700 0.188 0.000 2.405 45 N HA 0.130 4.861 4.740 -0.014 0.000 0.260 45 N C -1.045 174.445 175.510 -0.034 0.000 1.152 45 N CA -0.047 53.077 53.050 0.123 0.000 0.948 45 N CB 1.333 39.960 38.487 0.233 0.000 1.111 45 N HN 0.259 nan 8.380 nan 0.000 0.485 46 V N 3.650 123.531 119.914 -0.055 0.000 2.289 46 V HA 0.095 4.206 4.120 -0.014 0.000 0.272 46 V C 0.895 176.913 176.094 -0.126 0.000 1.026 46 V CA -0.262 61.928 62.300 -0.184 0.000 0.807 46 V CB 0.411 32.045 31.823 -0.313 0.000 1.044 46 V HN 0.865 nan 8.190 nan 0.000 0.443 47 S N 2.708 118.245 115.700 -0.272 0.000 3.270 47 S HA -0.196 4.265 4.470 -0.014 0.000 0.293 47 S C 1.172 175.827 174.600 0.091 0.000 1.278 47 S CA 1.778 59.955 58.200 -0.039 0.000 1.038 47 S CB -1.379 61.819 63.200 -0.003 0.000 1.218 47 S HN 2.351 nan 8.310 nan 0.000 0.659 48 G N 1.229 110.085 108.800 0.093 0.000 3.736 48 G HA2 -0.067 3.884 3.960 -0.014 0.000 0.196 48 G HA3 -0.067 3.884 3.960 -0.014 0.000 0.196 48 G C -0.177 174.731 174.900 0.013 0.000 1.811 48 G CA -0.218 44.929 45.100 0.078 0.000 1.175 48 G HN 0.674 nan 8.290 nan 0.000 0.429 49 R N 1.783 122.263 120.500 -0.033 0.000 2.480 49 R HA 0.221 4.553 4.340 -0.014 0.000 0.303 49 R C -0.023 176.165 176.300 -0.187 0.000 0.985 49 R CA 0.073 56.073 56.100 -0.166 0.000 1.051 49 R CB 0.205 30.342 30.300 -0.272 0.000 0.935 49 R HN 0.356 nan 8.270 nan 0.000 0.410 50 R N 3.626 124.009 120.500 -0.195 0.000 2.296 50 R HA 0.164 4.496 4.340 -0.014 0.000 0.327 50 R C -0.345 175.849 176.300 -0.177 0.000 1.137 50 R CA -0.205 55.837 56.100 -0.098 0.000 1.020 50 R CB 0.285 30.556 30.300 -0.047 0.000 1.110 50 R HN 0.320 nan 8.270 nan 0.000 0.499 51 F N 1.436 121.341 119.950 -0.076 0.000 2.418 51 F HA 0.169 4.689 4.527 -0.012 0.000 0.341 51 F C 0.934 176.727 175.800 -0.011 0.000 1.120 51 F CA 0.246 58.219 58.000 -0.045 0.000 1.232 51 F CB 0.948 39.908 39.000 -0.068 0.000 1.175 51 F HN 0.216 nan 8.300 nan 0.000 0.569 52 Q N 1.276 121.175 119.800 0.165 0.000 2.323 52 Q HA 0.528 4.859 4.340 -0.014 0.000 0.271 52 Q C -0.844 175.164 176.000 0.013 0.000 1.048 52 Q CA -0.751 55.081 55.803 0.050 0.000 0.792 52 Q CB 2.690 31.398 28.738 -0.050 0.000 1.280 52 Q HN 0.698 nan 8.270 nan 0.000 0.441 53 T N 0.534 115.069 114.554 -0.031 0.000 2.853 53 T HA 0.472 4.813 4.350 -0.014 0.000 0.311 53 T C -1.707 172.941 174.700 -0.087 0.000 1.307 53 T CA -0.495 61.570 62.100 -0.058 0.000 1.019 53 T CB 0.708 69.610 68.868 0.057 0.000 1.264 53 T HN 0.471 nan 8.240 nan 0.000 0.497 54 W N 3.447 124.797 121.300 0.083 0.000 2.216 54 W HA 0.384 5.039 4.660 -0.009 0.000 0.326 54 W C 1.925 178.486 176.519 0.069 0.000 1.319 54 W CA -0.474 56.916 57.345 0.075 0.000 1.213 54 W CB 0.544 30.045 29.460 0.067 0.000 1.171 54 W HN 0.746 nan 8.180 nan 0.000 0.557 55 R N 0.731 121.440 120.500 0.349 0.000 2.096 55 R HA -0.238 4.093 4.340 -0.014 0.000 0.240 55 R C 2.135 178.546 176.300 0.185 0.000 1.139 55 R CA 2.625 58.852 56.100 0.213 0.000 0.952 55 R CB -0.674 29.739 30.300 0.188 0.000 0.854 55 R HN 0.727 nan 8.270 nan 0.000 0.436 56 T N -1.528 113.141 114.554 0.192 0.000 2.685 56 T HA -0.188 4.153 4.350 -0.014 0.000 0.268 56 T C 1.870 176.667 174.700 0.162 0.000 1.034 56 T CA 2.073 64.254 62.100 0.136 0.000 1.149 56 T CB -1.010 67.907 68.868 0.082 0.000 0.860 56 T HN 0.291 nan 8.240 nan 0.000 0.449 57 T N 2.388 117.074 114.554 0.220 0.000 2.737 57 T HA -0.016 4.325 4.350 -0.014 0.000 0.269 57 T C 1.868 176.741 174.700 0.289 0.000 1.040 57 T CA 1.322 63.564 62.100 0.236 0.000 1.142 57 T CB -0.473 68.547 68.868 0.254 0.000 0.861 57 T HN 0.344 nan 8.240 nan 0.000 0.456 58 L N 0.334 121.681 121.223 0.207 0.000 2.095 58 L HA 0.037 4.369 4.340 -0.014 0.000 0.204 58 L C 2.608 179.677 176.870 0.331 0.000 1.080 58 L CA 1.143 56.102 54.840 0.198 0.000 0.759 58 L CB -0.567 41.473 42.059 -0.033 0.000 0.914 58 L HN 0.283 nan 8.230 nan 0.000 0.439 59 E N 0.075 120.391 120.200 0.195 0.000 2.333 59 E HA -0.255 4.086 4.350 -0.014 0.000 0.200 59 E C 2.124 178.795 176.600 0.119 0.000 1.010 59 E CA 0.574 57.059 56.400 0.140 0.000 0.841 59 E CB -0.092 29.660 29.700 0.087 0.000 0.757 59 E HN 0.292 nan 8.360 nan 0.000 0.508 60 R N 0.058 120.648 120.500 0.150 0.000 2.120 60 R HA -0.124 4.207 4.340 -0.014 0.000 0.234 60 R C 0.040 176.178 176.300 -0.269 0.000 1.123 60 R CA 1.060 57.139 56.100 -0.036 0.000 0.975 60 R CB 0.172 30.491 30.300 0.033 0.000 0.866 60 R HN 0.126 nan 8.270 nan 0.000 0.446 61 Y N 0.774 121.057 120.300 -0.028 0.000 2.863 61 Y HA 0.372 4.914 4.550 -0.012 0.000 0.348 61 Y C -2.153 173.769 175.900 0.037 0.000 1.028 61 Y CA -3.277 54.784 58.100 -0.064 0.000 1.213 61 Y CB 1.051 39.386 38.460 -0.208 0.000 1.120 61 Y HN 0.091 nan 8.280 nan 0.000 0.598 62 P HA 0.066 nan 4.420 nan 0.000 0.275 62 P C 0.342 177.704 177.300 0.103 0.000 1.266 62 P CA 0.181 63.348 63.100 0.113 0.000 0.793 62 P CB 0.943 32.678 31.700 0.059 0.000 1.074 63 D N -2.686 117.766 120.400 0.087 0.000 3.059 63 D HA -0.143 4.488 4.640 -0.014 0.000 0.220 63 D C -0.845 175.498 176.300 0.072 0.000 1.169 63 D CA 1.535 55.577 54.000 0.069 0.000 0.902 63 D CB -2.585 38.244 40.800 0.048 0.000 1.116 63 D HN 0.538 nan 8.370 nan 0.000 0.417 64 T N -3.289 111.330 114.554 0.109 0.000 2.861 64 T HA 0.574 4.915 4.350 -0.014 0.000 0.287 64 T C 1.634 176.404 174.700 0.118 0.000 1.003 64 T CA -0.298 61.860 62.100 0.096 0.000 0.977 64 T CB 1.918 70.856 68.868 0.116 0.000 0.996 64 T HN 0.094 nan 8.240 nan 0.000 0.448 65 L N 1.431 122.685 121.223 0.051 0.000 2.173 65 L HA -0.325 4.007 4.340 -0.014 0.000 0.239 65 L C 2.075 178.973 176.870 0.047 0.000 1.123 65 L CA 2.167 57.019 54.840 0.020 0.000 0.847 65 L CB -0.496 41.508 42.059 -0.092 0.000 0.940 65 L HN 0.785 nan 8.230 nan 0.000 0.450 66 L N -1.165 120.067 121.223 0.015 0.000 2.072 66 L HA -0.041 4.291 4.340 -0.014 0.000 0.205 66 L C 2.606 179.483 176.870 0.011 0.000 1.079 66 L CA 1.481 56.271 54.840 -0.082 0.000 0.752 66 L CB -1.204 40.649 42.059 -0.343 0.000 0.906 66 L HN 0.345 nan 8.230 nan 0.000 0.436 67 G N -0.527 108.397 108.800 0.207 0.000 2.462 67 G HA2 -0.176 3.775 3.960 -0.014 0.000 0.220 67 G HA3 -0.176 3.775 3.960 -0.014 0.000 0.220 67 G C 0.960 175.947 174.900 0.146 0.000 1.121 67 G CA 0.977 46.243 45.100 0.276 0.000 0.758 67 G HN 0.491 nan 8.290 nan 0.000 0.559 68 S N -1.588 114.180 115.700 0.114 0.000 2.623 68 S HA 0.427 4.889 4.470 -0.014 0.000 0.287 68 S C 1.304 175.948 174.600 0.074 0.000 1.123 68 S CA 0.471 58.724 58.200 0.088 0.000 1.016 68 S CB 0.912 64.166 63.200 0.089 0.000 1.233 68 S HN -0.019 nan 8.310 nan 0.000 0.512 69 T N -0.732 113.865 114.554 0.072 0.000 3.054 69 T HA 0.065 4.406 4.350 -0.014 0.000 0.259 69 T C 1.529 176.279 174.700 0.083 0.000 1.092 69 T CA 1.130 63.262 62.100 0.054 0.000 1.121 69 T CB -0.693 68.193 68.868 0.030 0.000 0.912 69 T HN 0.661 nan 8.240 nan 0.000 0.489 70 E N 1.332 121.626 120.200 0.157 0.000 2.097 70 E HA -0.255 4.087 4.350 -0.014 0.000 0.196 70 E C 2.015 178.872 176.600 0.429 0.000 1.000 70 E CA 1.615 58.202 56.400 0.310 0.000 0.804 70 E CB -0.136 29.726 29.700 0.270 0.000 0.740 70 E HN 0.709 nan 8.360 nan 0.000 0.454 71 K N 0.276 120.876 120.400 0.333 0.000 2.360 71 K HA -0.200 4.112 4.320 -0.014 0.000 0.201 71 K C 1.778 178.753 176.600 0.625 0.000 1.046 71 K CA 1.533 58.108 56.287 0.481 0.000 0.940 71 K CB -0.006 32.594 32.500 0.166 0.000 0.748 71 K HN -0.036 nan 8.250 nan 0.000 0.465 72 E N 0.866 121.267 120.200 0.334 0.000 2.209 72 E HA -0.139 4.202 4.350 -0.014 0.000 0.196 72 E C 0.984 177.676 176.600 0.153 0.000 0.993 72 E CA 1.072 57.588 56.400 0.194 0.000 0.819 72 E CB -0.289 29.350 29.700 -0.100 0.000 0.745 72 E HN 0.466 nan 8.360 nan 0.000 0.477 73 F N -1.326 118.806 119.950 0.303 0.000 2.641 73 F HA -0.003 4.515 4.527 -0.016 0.000 0.298 73 F C 0.926 176.646 175.800 -0.133 0.000 1.146 73 F CA 0.566 58.600 58.000 0.058 0.000 1.464 73 F CB -0.064 38.900 39.000 -0.060 0.000 1.101 73 F HN 0.020 nan 8.300 nan 0.000 0.585 74 F N -2.533 117.637 119.950 0.367 0.000 2.688 74 F HA 0.208 4.728 4.527 -0.013 0.000 0.310 74 F C 0.394 176.288 175.800 0.156 0.000 1.098 74 F CA -0.916 57.203 58.000 0.197 0.000 1.228 74 F CB -0.343 38.649 39.000 -0.014 0.000 1.042 74 F HN -0.282 nan 8.300 nan 0.000 0.557 75 F N 1.826 121.858 119.950 0.137 0.000 2.412 75 F HA 0.333 4.851 4.527 -0.015 0.000 0.348 75 F C 0.334 176.062 175.800 -0.121 0.000 1.102 75 F CA -0.517 57.368 58.000 -0.191 0.000 1.196 75 F CB 0.464 39.252 39.000 -0.353 0.000 1.144 75 F HN -0.184 nan 8.300 nan 0.000 0.541 76 N N 4.718 122.918 118.700 -0.832 0.000 2.444 76 N HA 0.077 4.808 4.740 -0.014 0.000 0.262 76 N C 0.643 175.720 175.510 -0.721 0.000 0.974 76 N CA -0.121 52.594 53.050 -0.558 0.000 0.933 76 N CB 1.424 39.676 38.487 -0.392 0.000 1.137 76 N HN 0.779 nan 8.380 nan 0.000 0.498 77 E N 2.592 122.609 120.200 -0.305 0.000 2.070 77 E HA -0.196 4.145 4.350 -0.014 0.000 0.197 77 E C 0.470 176.981 176.600 -0.149 0.000 1.004 77 E CA 1.901 58.228 56.400 -0.120 0.000 0.805 77 E CB 0.267 29.956 29.700 -0.019 0.000 0.744 77 E HN 0.634 nan 8.360 nan 0.000 0.451 78 D N -0.928 119.376 120.400 -0.161 0.000 2.092 78 D HA -0.144 4.487 4.640 -0.014 0.000 0.203 78 D C 2.037 178.244 176.300 -0.155 0.000 0.978 78 D CA 2.152 56.075 54.000 -0.127 0.000 0.861 78 D CB -1.357 39.375 40.800 -0.113 0.000 1.005 78 D HN 0.385 nan 8.370 nan 0.000 0.450 79 T N -0.866 113.572 114.554 -0.193 0.000 2.969 79 T HA -0.232 4.110 4.350 -0.014 0.000 0.271 79 T C 1.096 175.664 174.700 -0.221 0.000 1.127 79 T CA 1.560 63.551 62.100 -0.181 0.000 1.102 79 T CB -0.268 68.494 68.868 -0.177 0.000 0.855 79 T HN 0.039 nan 8.240 nan 0.000 0.536 80 K N 1.458 121.647 120.400 -0.351 0.000 3.069 80 K HA -0.175 4.136 4.320 -0.014 0.000 0.267 80 K C -0.183 176.187 176.600 -0.383 0.000 1.082 80 K CA 1.377 57.455 56.287 -0.348 0.000 0.782 80 K CB -1.818 30.642 32.500 -0.067 0.000 1.230 80 K HN 0.973 nan 8.250 nan 0.000 0.488 81 E N -1.228 118.584 120.200 -0.648 0.000 2.413 81 E HA 0.265 4.607 4.350 -0.014 0.000 0.277 81 E C -0.968 175.396 176.600 -0.394 0.000 0.958 81 E CA -1.133 55.078 56.400 -0.315 0.000 0.779 81 E CB 0.675 30.342 29.700 -0.055 0.000 1.278 81 E HN 0.049 nan 8.360 nan 0.000 0.456 82 Y N 1.078 121.451 120.300 0.121 0.000 2.377 82 Y HA 0.317 4.857 4.550 -0.017 0.000 0.330 82 Y C -0.342 175.546 175.900 -0.021 0.000 1.108 82 Y CA -0.155 58.008 58.100 0.105 0.000 1.308 82 Y CB 0.573 39.201 38.460 0.279 0.000 1.216 82 Y HN 0.425 nan 8.280 nan 0.000 0.518 83 F N 4.794 124.616 119.950 -0.213 0.000 2.507 83 F HA 0.645 5.165 4.527 -0.011 0.000 0.325 83 F C -1.882 173.713 175.800 -0.341 0.000 1.116 83 F CA -1.551 56.345 58.000 -0.172 0.000 0.930 83 F CB 0.683 39.633 39.000 -0.084 0.000 1.146 83 F HN 0.251 nan 8.300 nan 0.000 0.447 84 F N 4.604 124.229 119.950 -0.542 0.000 2.477 84 F HA 0.249 4.766 4.527 -0.017 0.000 0.335 84 F C 0.315 175.694 175.800 -0.701 0.000 1.130 84 F CA -0.936 56.869 58.000 -0.325 0.000 0.948 84 F CB 1.320 40.285 39.000 -0.058 0.000 1.154 84 F HN 0.378 nan 8.300 nan 0.000 0.439 85 D N 2.829 123.140 120.400 -0.149 0.000 2.663 85 D HA 0.074 4.705 4.640 -0.014 0.000 0.243 85 D C 0.321 176.589 176.300 -0.053 0.000 1.218 85 D CA 0.119 54.090 54.000 -0.048 0.000 0.846 85 D CB -0.036 40.914 40.800 0.249 0.000 1.014 85 D HN 0.196 nan 8.370 nan 0.000 0.476 86 R N 0.082 120.527 120.500 -0.091 0.000 2.700 86 R HA 0.317 4.648 4.340 -0.014 0.000 0.253 86 R C -0.117 176.181 176.300 -0.004 0.000 1.091 86 R CA -0.878 55.163 56.100 -0.098 0.000 1.104 86 R CB -0.443 29.755 30.300 -0.170 0.000 1.202 86 R HN 0.103 nan 8.270 nan 0.000 0.532 87 D N 1.427 121.848 120.400 0.035 0.000 2.458 87 D HA 0.019 4.651 4.640 -0.014 0.000 0.243 87 D C -1.308 175.074 176.300 0.136 0.000 1.146 87 D CA -1.026 53.024 54.000 0.084 0.000 0.877 87 D CB 0.926 41.785 40.800 0.100 0.000 1.176 87 D HN 0.115 nan 8.370 nan 0.000 0.461 88 P HA -0.094 nan 4.420 nan 0.000 0.221 88 P C 0.988 178.466 177.300 0.297 0.000 1.155 88 P CA 0.571 63.802 63.100 0.218 0.000 0.812 88 P CB 0.336 32.151 31.700 0.191 0.000 0.801 89 E N 0.763 121.102 120.200 0.231 0.000 2.031 89 E HA -0.116 4.226 4.350 -0.014 0.000 0.193 89 E C 2.054 178.793 176.600 0.232 0.000 0.994 89 E CA 1.140 57.684 56.400 0.241 0.000 0.800 89 E CB -1.383 28.444 29.700 0.211 0.000 0.752 89 E HN -0.110 nan 8.360 nan 0.000 0.447 90 V N 0.683 120.721 119.914 0.206 0.000 2.407 90 V HA -0.219 3.893 4.120 -0.014 0.000 0.248 90 V C 2.182 178.326 176.094 0.084 0.000 1.055 90 V CA 1.865 64.276 62.300 0.186 0.000 1.049 90 V CB -0.654 31.301 31.823 0.219 0.000 0.662 90 V HN 0.341 nan 8.190 nan 0.000 0.455 91 F N 0.876 120.757 119.950 -0.114 0.000 2.141 91 F HA -0.316 4.197 4.527 -0.023 0.000 0.300 91 F C 2.551 178.101 175.800 -0.418 0.000 1.079 91 F CA 2.030 59.784 58.000 -0.410 0.000 1.264 91 F CB -0.182 38.505 39.000 -0.523 0.000 1.011 91 F HN 0.008 nan 8.300 nan 0.000 0.487 92 R N -0.681 119.857 120.500 0.063 0.000 2.113 92 R HA -0.273 4.058 4.340 -0.014 0.000 0.244 92 R C 2.259 178.565 176.300 0.010 0.000 1.142 92 R CA 2.116 58.287 56.100 0.118 0.000 0.953 92 R CB -1.061 29.383 30.300 0.240 0.000 0.860 92 R HN 0.403 nan 8.270 nan 0.000 0.438 93 C N -0.696 118.610 119.300 0.011 0.000 2.453 93 C HA -0.037 4.414 4.460 -0.014 0.000 0.277 93 C C 2.660 177.618 174.990 -0.054 0.000 1.262 93 C CA 0.267 59.314 59.018 0.048 0.000 1.718 93 C CB -0.676 27.153 27.740 0.147 0.000 2.031 93 C HN 0.322 nan 8.230 nan 0.000 0.480 94 V N 0.974 120.717 119.914 -0.285 0.000 2.287 94 V HA -0.217 3.894 4.120 -0.014 0.000 0.248 94 V C 2.415 178.320 176.094 -0.315 0.000 1.053 94 V CA 2.025 64.058 62.300 -0.444 0.000 1.027 94 V CB -0.794 30.448 31.823 -0.969 0.000 0.646 94 V HN 0.473 nan 8.190 nan 0.000 0.447 95 L N 0.584 121.487 121.223 -0.533 0.000 2.017 95 L HA -0.122 4.209 4.340 -0.014 0.000 0.208 95 L C 2.205 179.087 176.870 0.019 0.000 1.073 95 L CA 1.874 56.528 54.840 -0.310 0.000 0.745 95 L CB -1.155 40.754 42.059 -0.250 0.000 0.894 95 L HN 0.318 nan 8.230 nan 0.000 0.432 96 N N -0.982 117.747 118.700 0.048 0.000 2.348 96 N HA -0.250 4.481 4.740 -0.014 0.000 0.185 96 N C 1.875 177.466 175.510 0.134 0.000 1.019 96 N CA 1.502 54.623 53.050 0.119 0.000 0.880 96 N CB -0.239 38.333 38.487 0.140 0.000 0.965 96 N HN 0.456 nan 8.380 nan 0.000 0.437 97 F N 0.672 120.608 119.950 -0.024 0.000 2.186 97 F HA -0.161 4.355 4.527 -0.019 0.000 0.299 97 F C 1.675 177.374 175.800 -0.170 0.000 1.090 97 F CA 1.117 59.030 58.000 -0.145 0.000 1.307 97 F CB -0.271 38.559 39.000 -0.283 0.000 1.019 97 F HN -0.046 nan 8.300 nan 0.000 0.489 98 Y N 0.432 120.610 120.300 -0.203 0.000 2.439 98 Y HA -0.017 4.524 4.550 -0.015 0.000 0.292 98 Y C 2.358 178.216 175.900 -0.070 0.000 1.130 98 Y CA 0.967 58.970 58.100 -0.162 0.000 1.254 98 Y CB -0.441 38.005 38.460 -0.023 0.000 1.000 98 Y HN -0.001 nan 8.280 nan 0.000 0.554 99 R N -0.343 120.212 120.500 0.091 0.000 2.040 99 R HA 0.037 4.368 4.340 -0.014 0.000 0.219 99 R C 0.856 177.178 176.300 0.038 0.000 1.216 99 R CA 1.209 57.366 56.100 0.095 0.000 0.952 99 R CB -0.888 29.481 30.300 0.116 0.000 0.833 99 R HN 0.145 nan 8.270 nan 0.000 0.456 100 T N -1.376 113.192 114.554 0.024 0.000 2.899 100 T HA 0.205 4.546 4.350 -0.014 0.000 0.295 100 T C 1.419 176.047 174.700 -0.120 0.000 1.033 100 T CA -0.331 61.767 62.100 -0.003 0.000 1.084 100 T CB 1.551 70.454 68.868 0.059 0.000 0.979 100 T HN 0.370 nan 8.240 nan 0.000 0.532 101 G N 0.984 109.710 108.800 -0.124 0.000 2.485 101 G HA2 -0.123 3.828 3.960 -0.014 0.000 0.221 101 G HA3 -0.123 3.828 3.960 -0.014 0.000 0.221 101 G C 0.406 175.114 174.900 -0.321 0.000 1.115 101 G CA 0.316 45.283 45.100 -0.222 0.000 0.751 101 G HN 0.742 nan 8.290 nan 0.000 0.567 102 K N 0.011 120.308 120.400 -0.172 0.000 2.276 102 K HA 0.450 4.761 4.320 -0.014 0.000 0.283 102 K C -0.917 175.618 176.600 -0.108 0.000 1.044 102 K CA -0.743 55.433 56.287 -0.185 0.000 0.944 102 K CB 2.090 34.407 32.500 -0.305 0.000 1.012 102 K HN 0.080 nan 8.250 nan 0.000 0.472 103 L N 4.328 125.583 121.223 0.054 0.000 2.257 103 L HA 0.200 4.531 4.340 -0.014 0.000 0.290 103 L C -0.760 176.015 176.870 -0.158 0.000 1.044 103 L CA -0.001 54.867 54.840 0.046 0.000 0.810 103 L CB 0.238 42.236 42.059 -0.103 0.000 1.193 103 L HN 0.561 nan 8.230 nan 0.000 0.425 104 H N 4.034 123.172 119.070 0.113 0.000 2.463 104 H HA 0.182 4.730 4.556 -0.013 0.000 0.332 104 H C -1.349 174.034 175.328 0.092 0.000 1.127 104 H CA -0.377 55.721 56.048 0.083 0.000 1.238 104 H CB 1.524 31.311 29.762 0.042 0.000 1.478 104 H HN 0.610 nan 8.280 nan 0.000 0.499 105 Y N 5.174 125.490 120.300 0.027 0.000 2.425 105 Y HA 0.201 4.747 4.550 -0.006 0.000 0.347 105 Y C -2.142 173.598 175.900 -0.267 0.000 0.976 105 Y CA -2.970 54.994 58.100 -0.227 0.000 1.190 105 Y CB 0.658 39.047 38.460 -0.118 0.000 1.136 105 Y HN 0.350 nan 8.280 nan 0.000 0.517 106 P HA 0.048 nan 4.420 nan 0.000 0.263 106 P C 0.239 176.750 177.300 -1.315 0.000 1.247 106 P CA 0.266 62.775 63.100 -0.985 0.000 0.876 106 P CB 0.086 31.084 31.700 -1.171 0.000 0.928 107 R N 2.650 122.705 120.500 -0.742 0.000 2.500 107 R HA -0.073 4.258 4.340 -0.014 0.000 0.212 107 R C 0.854 177.000 176.300 -0.256 0.000 1.330 107 R CA 1.164 56.957 56.100 -0.511 0.000 1.262 107 R CB -2.013 28.187 30.300 -0.167 0.000 0.998 107 R HN 0.761 nan 8.270 nan 0.000 0.484 108 Y N -4.003 116.103 120.300 -0.323 0.000 2.723 108 Y HA 0.410 4.959 4.550 -0.002 0.000 0.272 108 Y C 0.477 176.302 175.900 -0.126 0.000 1.142 108 Y CA -1.045 56.956 58.100 -0.165 0.000 1.217 108 Y CB 0.104 38.492 38.460 -0.119 0.000 1.391 108 Y HN 0.064 nan 8.280 nan 0.000 0.479 109 E N 1.790 121.669 120.200 -0.535 0.000 2.418 109 E HA -0.006 4.335 4.350 -0.014 0.000 0.261 109 E C -0.238 176.348 176.600 -0.023 0.000 1.070 109 E CA 0.275 56.549 56.400 -0.209 0.000 0.931 109 E CB 1.315 30.799 29.700 -0.361 0.000 0.954 109 E HN 0.498 nan 8.360 nan 0.000 0.439 110 C N 4.772 124.122 119.300 0.082 0.000 2.593 110 C HA 0.103 4.554 4.460 -0.014 0.000 0.409 110 C C 2.282 177.384 174.990 0.187 0.000 1.304 110 C CA -0.885 58.206 59.018 0.122 0.000 2.007 110 C CB -0.858 26.940 27.740 0.096 0.000 2.614 110 C HN 0.680 nan 8.230 nan 0.000 0.585 111 I N 4.311 124.978 120.570 0.162 0.000 2.053 111 I HA -0.177 3.985 4.170 -0.014 0.000 0.236 111 I C 2.711 178.938 176.117 0.184 0.000 1.038 111 I CA 2.412 63.790 61.300 0.130 0.000 1.304 111 I CB -1.666 36.287 38.000 -0.079 0.000 1.023 111 I HN 0.974 nan 8.210 nan 0.000 0.395 112 S N 0.391 116.150 115.700 0.097 0.000 2.372 112 S HA -0.263 4.198 4.470 -0.014 0.000 0.227 112 S C 2.171 176.842 174.600 0.118 0.000 1.044 112 S CA 2.024 60.275 58.200 0.084 0.000 1.050 112 S CB -0.381 62.849 63.200 0.049 0.000 0.901 112 S HN 0.533 nan 8.310 nan 0.000 0.447 113 A N -0.474 122.429 122.820 0.139 0.000 1.986 113 A HA -0.124 4.187 4.320 -0.014 0.000 0.220 113 A C 2.002 179.705 177.584 0.199 0.000 1.171 113 A CA 1.885 54.009 52.037 0.145 0.000 0.640 113 A CB -0.802 18.283 19.000 0.143 0.000 0.811 113 A HN 0.946 nan 8.150 nan 0.000 0.451 114 Y N -0.947 119.406 120.300 0.088 0.000 2.462 114 Y HA 0.143 4.683 4.550 -0.017 0.000 0.253 114 Y C 1.248 177.198 175.900 0.083 0.000 1.095 114 Y CA 0.482 58.640 58.100 0.096 0.000 1.283 114 Y CB 0.446 38.988 38.460 0.137 0.000 1.138 114 Y HN 0.207 nan 8.280 nan 0.000 0.522 115 D N 0.948 121.385 120.400 0.061 0.000 2.103 115 D HA -0.153 4.478 4.640 -0.014 0.000 0.199 115 D C 1.374 177.637 176.300 -0.062 0.000 0.978 115 D CA 1.608 55.575 54.000 -0.057 0.000 0.829 115 D CB -0.355 40.477 40.800 0.052 0.000 0.981 115 D HN 0.367 nan 8.370 nan 0.000 0.464 116 D N 0.968 121.368 120.400 0.000 0.000 2.154 116 D HA -0.169 4.462 4.640 -0.014 0.000 0.190 116 D C 1.977 178.271 176.300 -0.009 0.000 1.003 116 D CA 1.065 55.067 54.000 0.004 0.000 0.849 116 D CB -0.127 40.684 40.800 0.020 0.000 0.942 116 D HN 0.228 nan 8.370 nan 0.000 0.446 117 E N 0.038 120.231 120.200 -0.011 0.000 2.077 117 E HA -0.120 4.221 4.350 -0.014 0.000 0.193 117 E C 2.557 179.188 176.600 0.051 0.000 0.989 117 E CA 0.370 56.783 56.400 0.020 0.000 0.800 117 E CB -0.345 29.417 29.700 0.103 0.000 0.746 117 E HN 0.373 nan 8.360 nan 0.000 0.452 118 L N 0.586 121.737 121.223 -0.121 0.000 2.079 118 L HA -0.185 4.146 4.340 -0.014 0.000 0.210 118 L C 2.576 179.390 176.870 -0.094 0.000 1.081 118 L CA 1.123 55.858 54.840 -0.175 0.000 0.752 118 L CB -0.531 41.292 42.059 -0.394 0.000 0.896 118 L HN 0.075 nan 8.230 nan 0.000 0.433 119 A N -0.330 122.447 122.820 -0.071 0.000 1.933 119 A HA -0.253 4.059 4.320 -0.014 0.000 0.218 119 A C 2.151 179.715 177.584 -0.034 0.000 1.175 119 A CA 1.360 53.367 52.037 -0.050 0.000 0.628 119 A CB -0.739 18.246 19.000 -0.026 0.000 0.814 119 A HN 0.392 nan 8.150 nan 0.000 0.444 120 F N -0.415 119.414 119.950 -0.202 0.000 2.075 120 F HA -0.193 4.327 4.527 -0.012 0.000 0.297 120 F C 1.894 177.494 175.800 -0.335 0.000 1.113 120 F CA 1.811 59.627 58.000 -0.307 0.000 1.218 120 F CB -0.356 38.343 39.000 -0.502 0.000 0.984 120 F HN 0.297 nan 8.300 nan 0.000 0.472 121 Y N 0.510 120.792 120.300 -0.031 0.000 2.578 121 Y HA 0.227 4.769 4.550 -0.013 0.000 0.297 121 Y C 1.865 177.656 175.900 -0.182 0.000 1.176 121 Y CA 0.457 58.454 58.100 -0.173 0.000 1.315 121 Y CB -0.609 37.739 38.460 -0.186 0.000 1.031 121 Y HN 0.276 nan 8.280 nan 0.000 0.524 122 G N 0.475 109.233 108.800 -0.070 0.000 2.137 122 G HA2 -0.293 3.658 3.960 -0.014 0.000 0.237 122 G HA3 -0.293 3.658 3.960 -0.014 0.000 0.237 122 G C -0.272 174.560 174.900 -0.114 0.000 1.002 122 G CA -0.134 44.917 45.100 -0.082 0.000 0.702 122 G HN 0.225 nan 8.290 nan 0.000 0.515 123 I N 1.108 121.574 120.570 -0.174 0.000 2.336 123 I HA 0.383 4.544 4.170 -0.014 0.000 0.292 123 I C 0.798 176.743 176.117 -0.288 0.000 0.991 123 I CA -0.885 60.223 61.300 -0.319 0.000 1.227 123 I CB 1.360 39.046 38.000 -0.522 0.000 1.366 123 I HN -0.039 nan 8.210 nan 0.000 0.466 124 L N 9.339 130.401 121.223 -0.268 0.000 2.367 124 L HA 0.179 4.511 4.340 -0.014 0.000 0.275 124 L C -1.010 175.709 176.870 -0.253 0.000 1.129 124 L CA -1.130 53.587 54.840 -0.205 0.000 0.839 124 L CB 0.654 42.628 42.059 -0.142 0.000 1.133 124 L HN 0.415 nan 8.230 nan 0.000 0.453 125 P HA -0.237 nan 4.420 nan 0.000 0.224 125 P C 0.210 177.307 177.300 -0.338 0.000 1.153 125 P CA 1.575 64.536 63.100 -0.232 0.000 0.947 125 P CB 0.153 31.806 31.700 -0.078 0.000 0.790 126 E N -0.999 119.069 120.200 -0.221 0.000 3.351 126 E HA 0.291 4.633 4.350 -0.014 0.000 0.220 126 E C 0.499 177.006 176.600 -0.155 0.000 1.150 126 E CA -0.242 56.029 56.400 -0.214 0.000 1.359 126 E CB -0.632 28.995 29.700 -0.121 0.000 1.365 126 E HN 0.220 nan 8.360 nan 0.000 0.434 127 I N 1.045 121.499 120.570 -0.194 0.000 3.735 127 I HA 0.102 4.264 4.170 -0.014 0.000 0.310 127 I C 0.610 176.659 176.117 -0.113 0.000 1.270 127 I CA -0.256 60.968 61.300 -0.127 0.000 1.207 127 I CB -0.168 37.746 38.000 -0.144 0.000 1.013 127 I HN 0.427 nan 8.210 nan 0.000 0.452 128 I N 2.067 122.532 120.570 -0.175 0.000 2.683 128 I HA 0.020 4.181 4.170 -0.014 0.000 0.286 128 I C 1.440 177.506 176.117 -0.084 0.000 1.175 128 I CA 0.040 61.251 61.300 -0.149 0.000 1.429 128 I CB 0.213 38.086 38.000 -0.211 0.000 1.371 128 I HN 0.118 nan 8.210 nan 0.000 0.569 129 G N 3.952 112.702 108.800 -0.084 0.000 2.716 129 G HA2 -0.036 3.915 3.960 -0.014 0.000 0.251 129 G HA3 -0.036 3.915 3.960 -0.014 0.000 0.251 129 G C 0.383 175.279 174.900 -0.007 0.000 1.224 129 G CA -0.319 44.750 45.100 -0.051 0.000 0.891 129 G HN 0.726 nan 8.290 nan 0.000 0.561 130 D N -0.972 119.434 120.400 0.011 0.000 2.218 130 D HA -0.149 4.482 4.640 -0.014 0.000 0.204 130 D C 2.558 178.889 176.300 0.051 0.000 0.976 130 D CA 1.582 55.598 54.000 0.028 0.000 0.853 130 D CB -0.216 40.599 40.800 0.024 0.000 0.939 130 D HN 0.462 nan 8.370 nan 0.000 0.481 131 C N -1.005 118.337 119.300 0.070 0.000 2.425 131 C HA -0.028 4.424 4.460 -0.014 0.000 0.277 131 C C 2.464 177.526 174.990 0.119 0.000 1.280 131 C CA -0.050 59.028 59.018 0.100 0.000 1.744 131 C CB -1.036 26.792 27.740 0.146 0.000 1.989 131 C HN 0.359 nan 8.230 nan 0.000 0.491 132 C N -1.228 118.149 119.300 0.129 0.000 2.964 132 C HA 0.281 4.732 4.460 -0.014 0.000 0.358 132 C C 3.134 178.224 174.990 0.166 0.000 1.289 132 C CA 0.548 59.672 59.018 0.176 0.000 1.856 132 C CB -1.594 26.278 27.740 0.221 0.000 2.488 132 C HN 0.700 nan 8.230 nan 0.000 0.604 133 Y N 0.946 121.303 120.300 0.096 0.000 2.569 133 Y HA -0.097 4.445 4.550 -0.014 0.000 0.293 133 Y C 2.162 178.133 175.900 0.118 0.000 1.144 133 Y CA 1.624 59.783 58.100 0.098 0.000 1.321 133 Y CB -0.627 37.854 38.460 0.035 0.000 0.982 133 Y HN 0.444 nan 8.280 nan 0.000 0.558 134 E N -0.293 119.967 120.200 0.101 0.000 2.028 134 E HA -0.150 4.192 4.350 -0.014 0.000 0.191 134 E C 1.888 178.543 176.600 0.092 0.000 0.988 134 E CA 1.125 57.574 56.400 0.083 0.000 0.799 134 E CB -0.193 29.551 29.700 0.072 0.000 0.755 134 E HN 0.732 nan 8.360 nan 0.000 0.447 135 E N -0.120 120.163 120.200 0.137 0.000 2.285 135 E HA -0.108 4.233 4.350 -0.014 0.000 0.194 135 E C 1.837 178.503 176.600 0.110 0.000 0.997 135 E CA 0.166 56.663 56.400 0.162 0.000 0.845 135 E CB -0.137 29.713 29.700 0.250 0.000 0.782 135 E HN 0.332 nan 8.360 nan 0.000 0.491 136 Y N 1.476 121.721 120.300 -0.091 0.000 2.293 136 Y HA -0.263 4.277 4.550 -0.017 0.000 0.291 136 Y C 2.405 178.189 175.900 -0.192 0.000 1.137 136 Y CA 2.434 60.334 58.100 -0.334 0.000 1.202 136 Y CB 0.035 38.337 38.460 -0.263 0.000 0.990 136 Y HN -0.004 nan 8.280 nan 0.000 0.537 137 K N 0.219 120.589 120.400 -0.051 0.000 1.967 137 K HA -0.176 4.135 4.320 -0.014 0.000 0.212 137 K C 1.646 178.177 176.600 -0.114 0.000 1.044 137 K CA 1.966 58.199 56.287 -0.089 0.000 0.942 137 K CB -1.413 31.084 32.500 -0.005 0.000 0.726 137 K HN 0.402 nan 8.250 nan 0.000 0.440 138 D N 0.103 120.473 120.400 -0.050 0.000 2.411 138 D HA -0.066 4.565 4.640 -0.014 0.000 0.226 138 D C 1.055 177.328 176.300 -0.045 0.000 0.988 138 D CA 1.059 55.039 54.000 -0.033 0.000 0.938 138 D CB 0.022 40.824 40.800 0.003 0.000 0.883 138 D HN 0.663 nan 8.370 nan 0.000 0.525 139 R N -2.706 117.739 120.500 -0.092 0.000 2.599 139 R HA 0.475 4.807 4.340 -0.014 0.000 0.451 139 R C 0.170 176.360 176.300 -0.183 0.000 0.988 139 R CA -0.526 55.520 56.100 -0.090 0.000 1.085 139 R CB 0.136 30.430 30.300 -0.009 0.000 1.452 139 R HN -0.065 nan 8.270 nan 0.000 0.596 140 K N 0.000 120.246 120.400 -0.256 0.000 2.780 140 K HA 0.000 4.311 4.320 -0.014 0.000 0.191 140 K CA 0.000 56.108 56.287 -0.298 0.000 0.838 140 K CB 0.000 32.156 32.500 -0.574 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543