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 1gy7_1_D DATA FIRST_RESID 5 DATA SEQUENCE FNTLAQNFTQ FYYNQFDTDR SQLGNLYRNE SMLTFETSQL QGAKDIVEKL DATA SEQUENCE VSLPFQKVQH RITTLDAQPA SPYGDVLVMI TGDLLIDEEQ NPQRFSQVFH DATA SEQUENCE LIPDGNSYYV FNDIFRLNYS 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.821 175.800 0.036 0.000 0.967 5 F CA 0.000 58.015 58.000 0.025 0.000 1.383 5 F CB 0.000 39.011 39.000 0.019 0.000 1.145 6 N N 1.506 120.195 118.700 -0.018 0.000 2.708 6 N HA -0.181 4.592 4.740 0.054 0.000 0.255 6 N C 0.940 176.493 175.510 0.071 0.000 1.046 6 N CA 1.243 54.292 53.050 -0.003 0.000 0.715 6 N CB -0.541 37.901 38.487 -0.075 0.000 0.895 6 N HN 0.609 nan 8.380 nan 0.000 0.545 7 T N -0.164 114.445 114.554 0.092 0.000 2.915 7 T HA -0.115 4.268 4.350 0.054 0.000 0.269 7 T C 1.937 176.709 174.700 0.120 0.000 1.071 7 T CA 0.991 63.153 62.100 0.102 0.000 1.132 7 T CB 0.089 69.011 68.868 0.090 0.000 0.878 7 T HN 0.329 nan 8.240 nan 0.000 0.479 8 L N 1.325 122.628 121.223 0.134 0.000 2.017 8 L HA 0.009 4.382 4.340 0.054 0.000 0.208 8 L C 2.653 179.701 176.870 0.298 0.000 1.073 8 L CA 1.825 56.792 54.840 0.212 0.000 0.745 8 L CB -0.825 41.363 42.059 0.215 0.000 0.894 8 L HN 0.234 nan 8.230 nan 0.000 0.432 9 A N -1.248 121.678 122.820 0.177 0.000 1.930 9 A HA -0.257 4.096 4.320 0.054 0.000 0.217 9 A C 2.217 179.850 177.584 0.082 0.000 1.175 9 A CA 1.618 53.633 52.037 -0.036 0.000 0.627 9 A CB -0.668 18.222 19.000 -0.183 0.000 0.815 9 A HN 0.570 nan 8.150 nan 0.000 0.443 10 Q N 0.745 120.608 119.800 0.106 0.000 2.050 10 Q HA -0.179 4.193 4.340 0.054 0.000 0.202 10 Q C 1.636 177.726 176.000 0.150 0.000 0.980 10 Q CA 2.309 58.187 55.803 0.125 0.000 0.840 10 Q CB -0.416 28.392 28.738 0.117 0.000 0.898 10 Q HN 0.626 nan 8.270 nan 0.000 0.424 11 N N -0.460 118.339 118.700 0.165 0.000 2.188 11 N HA -0.118 4.655 4.740 0.054 0.000 0.184 11 N C 1.429 177.063 175.510 0.207 0.000 1.018 11 N CA 1.153 54.303 53.050 0.166 0.000 0.858 11 N CB -0.511 38.062 38.487 0.143 0.000 0.989 11 N HN 0.328 nan 8.380 nan 0.000 0.426 12 F N 2.097 122.118 119.950 0.119 0.000 2.134 12 F HA -0.150 4.410 4.527 0.056 0.000 0.299 12 F C 2.170 178.006 175.800 0.059 0.000 1.097 12 F CA 1.282 59.371 58.000 0.149 0.000 1.264 12 F CB -0.561 38.514 39.000 0.125 0.000 1.001 12 F HN -0.061 nan 8.300 nan 0.000 0.479 13 T N -0.322 114.278 114.554 0.076 0.000 2.788 13 T HA -0.254 4.129 4.350 0.054 0.000 0.268 13 T C 1.730 176.352 174.700 -0.130 0.000 1.044 13 T CA 1.589 63.613 62.100 -0.127 0.000 1.139 13 T CB -0.340 68.560 68.868 0.054 0.000 0.867 13 T HN 0.248 nan 8.240 nan 0.000 0.454 14 Q N 0.337 120.176 119.800 0.064 0.000 2.119 14 Q HA -0.024 4.349 4.340 0.054 0.000 0.201 14 Q C 1.837 177.900 176.000 0.105 0.000 0.972 14 Q CA 1.217 57.108 55.803 0.146 0.000 0.847 14 Q CB -0.609 28.226 28.738 0.162 0.000 0.903 14 Q HN 0.537 nan 8.270 nan 0.000 0.433 15 F N -0.241 119.635 119.950 -0.123 0.000 2.102 15 F HA -0.191 4.360 4.527 0.040 0.000 0.298 15 F C 1.921 177.573 175.800 -0.245 0.000 1.105 15 F CA 1.579 59.471 58.000 -0.178 0.000 1.239 15 F CB -0.992 37.858 39.000 -0.251 0.000 0.991 15 F HN 0.249 nan 8.300 nan 0.000 0.474 16 Y N -0.200 119.633 120.300 -0.779 0.000 2.081 16 Y HA -0.351 4.228 4.550 0.047 0.000 0.280 16 Y C 2.318 177.934 175.900 -0.474 0.000 1.163 16 Y CA 2.465 60.049 58.100 -0.859 0.000 1.135 16 Y CB -0.952 36.935 38.460 -0.955 0.000 0.970 16 Y HN 0.114 nan 8.280 nan 0.000 0.498 17 Y N 0.423 120.668 120.300 -0.091 0.000 2.181 17 Y HA -0.228 4.348 4.550 0.044 0.000 0.288 17 Y C 2.351 178.158 175.900 -0.156 0.000 1.146 17 Y CA 1.405 59.361 58.100 -0.238 0.000 1.164 17 Y CB -1.090 37.240 38.460 -0.217 0.000 0.982 17 Y HN 0.242 nan 8.280 nan 0.000 0.515 18 N N -0.083 118.645 118.700 0.048 0.000 2.120 18 N HA -0.177 4.595 4.740 0.054 0.000 0.188 18 N C 1.874 177.367 175.510 -0.028 0.000 1.024 18 N CA 1.344 54.423 53.050 0.048 0.000 0.852 18 N CB -0.490 38.048 38.487 0.085 0.000 1.003 18 N HN 0.317 nan 8.380 nan 0.000 0.424 19 Q N 0.082 119.746 119.800 -0.226 0.000 2.119 19 Q HA 0.044 4.416 4.340 0.054 0.000 0.201 19 Q C 1.814 177.704 176.000 -0.182 0.000 0.972 19 Q CA 1.025 56.658 55.803 -0.283 0.000 0.847 19 Q CB -0.574 27.788 28.738 -0.627 0.000 0.903 19 Q HN 0.418 nan 8.270 nan 0.000 0.433 20 F N 0.552 120.294 119.950 -0.346 0.000 2.126 20 F HA -0.221 4.336 4.527 0.050 0.000 0.299 20 F C 1.263 177.056 175.800 -0.011 0.000 1.096 20 F CA 1.797 59.678 58.000 -0.197 0.000 1.255 20 F CB 0.082 38.989 39.000 -0.155 0.000 0.997 20 F HN 0.159 nan 8.300 nan 0.000 0.479 21 D N -0.853 119.749 120.400 0.337 0.000 2.224 21 D HA -0.091 4.581 4.640 0.054 0.000 0.205 21 D C 2.192 178.567 176.300 0.126 0.000 0.965 21 D CA 1.423 55.581 54.000 0.264 0.000 0.852 21 D CB -0.477 40.450 40.800 0.212 0.000 0.947 21 D HN 0.283 nan 8.370 nan 0.000 0.494 22 T N -0.300 114.291 114.554 0.061 0.000 2.735 22 T HA -0.063 4.320 4.350 0.054 0.000 0.256 22 T C 0.515 175.213 174.700 -0.004 0.000 1.042 22 T CA 0.842 62.957 62.100 0.024 0.000 1.147 22 T CB 0.241 69.112 68.868 0.006 0.000 0.865 22 T HN -0.015 nan 8.240 nan 0.000 0.421 23 D N -0.011 120.356 120.400 -0.055 0.000 2.312 23 D HA 0.114 4.787 4.640 0.054 0.000 0.229 23 D C 0.730 176.920 176.300 -0.183 0.000 1.337 23 D CA -0.357 53.589 54.000 -0.091 0.000 0.964 23 D CB 0.706 41.465 40.800 -0.067 0.000 1.456 23 D HN 0.214 nan 8.370 nan 0.000 0.547 24 R N 1.029 121.357 120.500 -0.286 0.000 2.237 24 R HA -0.070 4.303 4.340 0.054 0.000 0.219 24 R C 1.271 177.378 176.300 -0.321 0.000 1.080 24 R CA 1.303 57.115 56.100 -0.479 0.000 0.995 24 R CB -0.363 29.388 30.300 -0.914 0.000 0.875 24 R HN 0.221 nan 8.270 nan 0.000 0.462 25 S N 0.298 115.866 115.700 -0.220 0.000 2.555 25 S HA -0.023 4.480 4.470 0.054 0.000 0.230 25 S C 1.148 175.677 174.600 -0.117 0.000 0.978 25 S CA 0.272 58.378 58.200 -0.157 0.000 0.934 25 S CB 0.190 63.317 63.200 -0.122 0.000 0.766 25 S HN 0.309 nan 8.310 nan 0.000 0.533 26 Q N 0.344 120.068 119.800 -0.126 0.000 2.188 26 Q HA 0.415 4.787 4.340 0.054 0.000 0.212 26 Q C 1.004 176.947 176.000 -0.094 0.000 0.846 26 Q CA -0.002 55.748 55.803 -0.087 0.000 0.989 26 Q CB 0.085 28.780 28.738 -0.071 0.000 1.114 26 Q HN 0.544 nan 8.270 nan 0.000 0.488 27 L N -0.604 120.552 121.223 -0.112 0.000 2.591 27 L HA 0.091 4.464 4.340 0.054 0.000 0.228 27 L C 1.952 178.889 176.870 0.112 0.000 1.133 27 L CA 0.343 55.133 54.840 -0.083 0.000 0.880 27 L CB -0.183 41.809 42.059 -0.113 0.000 1.033 27 L HN 0.258 nan 8.230 nan 0.000 0.450 28 G N 0.417 109.275 108.800 0.097 0.000 2.505 28 G HA2 -0.333 3.660 3.960 0.054 0.000 0.220 28 G HA3 -0.333 3.660 3.960 0.054 0.000 0.220 28 G C 1.279 176.279 174.900 0.166 0.000 1.145 28 G CA 1.054 46.244 45.100 0.150 0.000 0.761 28 G HN 0.482 nan 8.290 nan 0.000 0.571 29 N N -0.155 118.611 118.700 0.110 0.000 2.443 29 N HA 0.006 4.778 4.740 0.054 0.000 0.184 29 N C 1.728 177.326 175.510 0.146 0.000 1.037 29 N CA 0.162 53.279 53.050 0.113 0.000 0.896 29 N CB -0.107 38.445 38.487 0.110 0.000 0.959 29 N HN 0.302 nan 8.380 nan 0.000 0.442 30 L N -0.325 120.977 121.223 0.131 0.000 2.592 30 L HA 0.126 4.499 4.340 0.054 0.000 0.227 30 L C -0.274 176.571 176.870 -0.043 0.000 1.127 30 L CA 0.161 55.060 54.840 0.099 0.000 0.884 30 L CB -0.094 41.963 42.059 -0.003 0.000 1.065 30 L HN 0.097 nan 8.230 nan 0.000 0.457 31 Y N -0.732 119.686 120.300 0.195 0.000 2.630 31 Y HA 0.623 5.208 4.550 0.058 0.000 0.337 31 Y C 0.376 176.301 175.900 0.042 0.000 1.051 31 Y CA -1.041 57.161 58.100 0.169 0.000 1.121 31 Y CB 1.213 39.753 38.460 0.134 0.000 1.299 31 Y HN -0.193 nan 8.280 nan 0.000 0.498 32 R N -0.091 120.524 120.500 0.192 0.000 2.905 32 R HA 0.314 4.687 4.340 0.054 0.000 0.260 32 R C 0.367 176.696 176.300 0.049 0.000 1.086 32 R CA -0.904 55.193 56.100 -0.006 0.000 0.978 32 R CB 0.739 30.874 30.300 -0.275 0.000 1.215 32 R HN 0.679 nan 8.270 nan 0.000 0.480 33 N N 1.288 119.995 118.700 0.013 0.000 2.137 33 N HA -0.161 4.612 4.740 0.054 0.000 0.190 33 N C 0.786 176.318 175.510 0.037 0.000 1.017 33 N CA 1.374 54.437 53.050 0.022 0.000 0.859 33 N CB 0.261 38.757 38.487 0.015 0.000 1.002 33 N HN 0.437 nan 8.380 nan 0.000 0.428 34 E N 0.545 120.792 120.200 0.079 0.000 2.478 34 E HA 0.117 4.499 4.350 0.054 0.000 0.194 34 E C 0.129 176.672 176.600 -0.095 0.000 1.045 34 E CA -0.042 56.407 56.400 0.083 0.000 0.868 34 E CB 0.061 29.929 29.700 0.280 0.000 0.885 34 E HN 0.123 nan 8.360 nan 0.000 0.505 35 S N 1.181 116.861 115.700 -0.034 0.000 2.563 35 S HA 0.146 4.649 4.470 0.054 0.000 0.284 35 S C 0.402 174.923 174.600 -0.133 0.000 1.331 35 S CA 0.382 58.522 58.200 -0.100 0.000 1.047 35 S CB 0.469 63.828 63.200 0.265 0.000 0.859 35 S HN 0.102 nan 8.310 nan 0.000 0.514 36 M N 2.680 122.183 119.600 -0.161 0.000 2.395 36 M HA 0.506 5.019 4.480 0.054 0.000 0.307 36 M C -1.186 175.129 176.300 0.026 0.000 1.091 36 M CA -0.649 54.603 55.300 -0.081 0.000 0.919 36 M CB 1.831 34.364 32.600 -0.111 0.000 1.662 36 M HN 0.487 nan 8.290 nan 0.000 0.440 37 L N 2.306 123.547 121.223 0.030 0.000 2.356 37 L HA 0.679 5.052 4.340 0.054 0.000 0.277 37 L C -1.064 175.883 176.870 0.129 0.000 0.996 37 L CA 0.280 55.184 54.840 0.106 0.000 0.822 37 L CB 2.158 44.257 42.059 0.067 0.000 1.256 37 L HN 0.642 nan 8.230 nan 0.000 0.413 38 T N 6.022 120.676 114.554 0.167 0.000 2.842 38 T HA 0.409 4.791 4.350 0.054 0.000 0.308 38 T C -1.089 173.761 174.700 0.251 0.000 1.041 38 T CA 0.150 62.349 62.100 0.166 0.000 0.964 38 T CB 0.006 68.939 68.868 0.107 0.000 0.972 38 T HN 0.412 nan 8.240 nan 0.000 0.460 39 F N 4.758 124.796 119.950 0.147 0.000 2.382 39 F HA 0.395 4.953 4.527 0.052 0.000 0.361 39 F C 0.878 176.796 175.800 0.196 0.000 1.109 39 F CA -0.403 57.736 58.000 0.232 0.000 1.031 39 F CB 0.260 39.370 39.000 0.183 0.000 1.234 39 F HN 0.542 nan 8.300 nan 0.000 0.445 40 E N 0.940 121.231 120.200 0.152 0.000 3.211 40 E HA -0.343 4.039 4.350 0.054 0.000 0.393 40 E C 1.289 177.989 176.600 0.167 0.000 1.515 40 E CA 2.222 58.723 56.400 0.168 0.000 1.385 40 E CB -1.251 28.645 29.700 0.327 0.000 1.616 40 E HN 0.673 nan 8.360 nan 0.000 0.489 41 T N -1.558 113.106 114.554 0.184 0.000 3.086 41 T HA 0.293 4.676 4.350 0.054 0.000 0.250 41 T C 0.618 175.393 174.700 0.126 0.000 1.074 41 T CA 0.514 62.692 62.100 0.129 0.000 0.988 41 T CB 0.119 69.050 68.868 0.104 0.000 0.988 41 T HN 0.163 nan 8.240 nan 0.000 0.530 42 S N 1.910 117.714 115.700 0.172 0.000 2.554 42 S HA 0.465 4.968 4.470 0.054 0.000 0.278 42 S C -0.415 174.262 174.600 0.128 0.000 1.242 42 S CA -0.758 57.523 58.200 0.135 0.000 1.051 42 S CB 1.344 64.625 63.200 0.135 0.000 0.986 42 S HN 0.481 nan 8.310 nan 0.000 0.502 43 Q N 1.858 121.705 119.800 0.079 0.000 2.310 43 Q HA 0.582 4.955 4.340 0.054 0.000 0.270 43 Q C -1.544 174.475 176.000 0.031 0.000 1.025 43 Q CA -0.493 55.347 55.803 0.062 0.000 0.772 43 Q CB 1.468 30.236 28.738 0.049 0.000 1.253 43 Q HN 0.449 nan 8.270 nan 0.000 0.450 44 L N 1.277 122.512 121.223 0.019 0.000 2.333 44 L HA 0.567 4.939 4.340 0.054 0.000 0.263 44 L C -0.677 176.171 176.870 -0.035 0.000 1.014 44 L CA -0.626 54.203 54.840 -0.018 0.000 0.820 44 L CB 2.149 44.182 42.059 -0.043 0.000 1.352 44 L HN 0.481 nan 8.230 nan 0.000 0.421 45 Q N 0.679 120.452 119.800 -0.045 0.000 2.347 45 Q HA 0.669 5.042 4.340 0.054 0.000 0.271 45 Q C -0.644 175.324 176.000 -0.053 0.000 1.064 45 Q CA -0.279 55.494 55.803 -0.050 0.000 0.800 45 Q CB 2.364 31.082 28.738 -0.032 0.000 1.304 45 Q HN 0.932 nan 8.270 nan 0.000 0.438 46 G N 1.109 109.879 108.800 -0.050 0.000 2.719 46 G HA2 -0.069 3.924 3.960 0.054 0.000 0.686 46 G HA3 -0.069 3.924 3.960 0.054 0.000 0.686 46 G C 0.353 175.214 174.900 -0.064 0.000 1.201 46 G CA -0.188 44.893 45.100 -0.032 0.000 0.768 46 G HN 0.907 nan 8.290 nan 0.000 0.629 47 A N 1.550 124.363 122.820 -0.012 0.000 1.908 47 A HA -0.065 4.288 4.320 0.054 0.000 0.218 47 A C 2.344 179.892 177.584 -0.060 0.000 1.181 47 A CA 2.615 54.645 52.037 -0.010 0.000 0.627 47 A CB -0.413 18.641 19.000 0.090 0.000 0.818 47 A HN 1.228 nan 8.150 nan 0.000 0.445 48 K N -0.564 119.811 120.400 -0.042 0.000 1.991 48 K HA -0.236 4.116 4.320 0.054 0.000 0.212 48 K C 1.451 178.005 176.600 -0.078 0.000 1.049 48 K CA 1.979 58.236 56.287 -0.051 0.000 0.932 48 K CB -0.289 32.189 32.500 -0.037 0.000 0.717 48 K HN 0.377 nan 8.250 nan 0.000 0.441 49 D N 0.546 120.898 120.400 -0.080 0.000 2.144 49 D HA -0.115 4.558 4.640 0.054 0.000 0.200 49 D C 1.944 178.168 176.300 -0.126 0.000 0.978 49 D CA 0.962 54.909 54.000 -0.089 0.000 0.833 49 D CB -0.086 40.673 40.800 -0.069 0.000 0.961 49 D HN 0.310 nan 8.370 nan 0.000 0.470 50 I N 0.297 120.762 120.570 -0.176 0.000 2.142 50 I HA -0.224 3.978 4.170 0.054 0.000 0.240 50 I C 2.329 178.308 176.117 -0.231 0.000 1.078 50 I CA 0.693 61.836 61.300 -0.262 0.000 1.343 50 I CB -0.166 37.506 38.000 -0.547 0.000 1.046 50 I HN -0.107 nan 8.210 nan 0.000 0.405 51 V N 0.692 120.488 119.914 -0.198 0.000 2.407 51 V HA -0.296 3.857 4.120 0.054 0.000 0.248 51 V C 2.449 178.447 176.094 -0.161 0.000 1.055 51 V CA 2.005 64.215 62.300 -0.150 0.000 1.049 51 V CB -0.713 31.053 31.823 -0.095 0.000 0.662 51 V HN 0.489 nan 8.190 nan 0.000 0.455 52 E N 0.490 120.604 120.200 -0.142 0.000 2.085 52 E HA -0.332 4.051 4.350 0.054 0.000 0.194 52 E C 2.212 178.708 176.600 -0.174 0.000 0.994 52 E CA 1.784 58.101 56.400 -0.139 0.000 0.801 52 E CB -0.046 29.589 29.700 -0.109 0.000 0.743 52 E HN 0.477 nan 8.360 nan 0.000 0.453 53 K N 0.788 121.076 120.400 -0.187 0.000 2.026 53 K HA -0.120 4.232 4.320 0.054 0.000 0.208 53 K C 2.089 178.486 176.600 -0.339 0.000 1.048 53 K CA 1.390 57.531 56.287 -0.244 0.000 0.929 53 K CB -0.471 31.894 32.500 -0.225 0.000 0.713 53 K HN 0.197 nan 8.250 nan 0.000 0.439 54 L N -0.036 121.006 121.223 -0.300 0.000 2.046 54 L HA -0.158 4.214 4.340 0.054 0.000 0.208 54 L C 2.301 178.957 176.870 -0.356 0.000 1.077 54 L CA 1.010 55.657 54.840 -0.322 0.000 0.747 54 L CB -0.532 41.374 42.059 -0.256 0.000 0.896 54 L HN 0.001 nan 8.230 nan 0.000 0.432 55 V N -0.000 119.735 119.914 -0.298 0.000 2.490 55 V HA -0.242 3.910 4.120 0.054 0.000 0.250 55 V C 2.643 178.566 176.094 -0.285 0.000 1.061 55 V CA 1.928 64.064 62.300 -0.274 0.000 1.064 55 V CB -0.466 31.237 31.823 -0.200 0.000 0.670 55 V HN 0.639 nan 8.190 nan 0.000 0.461 56 S N -0.398 115.139 115.700 -0.271 0.000 2.507 56 S HA 0.027 4.530 4.470 0.054 0.000 0.235 56 S C 0.800 175.211 174.600 -0.314 0.000 0.988 56 S CA 0.210 58.261 58.200 -0.248 0.000 0.944 56 S CB -0.833 62.246 63.200 -0.202 0.000 0.762 56 S HN 0.482 nan 8.310 nan 0.000 0.526 57 L N 3.347 124.302 121.223 -0.445 0.000 2.559 57 L HA 0.171 4.544 4.340 0.054 0.000 0.274 57 L C -1.882 174.547 176.870 -0.734 0.000 1.205 57 L CA -1.250 53.233 54.840 -0.596 0.000 0.907 57 L CB -0.187 41.403 42.059 -0.781 0.000 1.153 57 L HN 0.143 nan 8.230 nan 0.000 0.490 58 P HA 0.118 nan 4.420 nan 0.000 0.249 58 P C -1.116 176.144 177.300 -0.066 0.000 1.737 58 P CA 0.102 63.072 63.100 -0.217 0.000 1.128 58 P CB -0.555 31.118 31.700 -0.044 0.000 1.942 59 F N -0.997 118.965 119.950 0.019 0.000 2.714 59 F HA 0.282 4.842 4.527 0.055 0.000 0.313 59 F C 0.364 176.174 175.800 0.016 0.000 1.104 59 F CA -0.971 57.045 58.000 0.027 0.000 1.005 59 F CB 0.222 39.252 39.000 0.050 0.000 1.268 59 F HN -0.211 nan 8.300 nan 0.000 0.449 60 Q N 1.262 121.233 119.800 0.285 0.000 2.250 60 Q HA 0.212 4.584 4.340 0.054 0.000 0.200 60 Q C -0.406 175.711 176.000 0.196 0.000 0.941 60 Q CA 1.024 56.934 55.803 0.178 0.000 0.872 60 Q CB 0.339 29.137 28.738 0.099 0.000 0.965 60 Q HN 0.768 nan 8.270 nan 0.000 0.480 61 K N -0.027 120.486 120.400 0.188 0.000 2.468 61 K HA 0.588 4.941 4.320 0.054 0.000 0.252 61 K C -1.445 175.130 176.600 -0.042 0.000 0.932 61 K CA -0.445 55.897 56.287 0.092 0.000 0.794 61 K CB 3.272 35.800 32.500 0.047 0.000 1.241 61 K HN -0.180 nan 8.250 nan 0.000 0.428 62 V N 1.997 121.876 119.914 -0.059 0.000 3.012 62 V HA 0.409 4.561 4.120 0.054 0.000 0.307 62 V C -1.878 174.179 176.094 -0.062 0.000 1.166 62 V CA -0.375 61.787 62.300 -0.229 0.000 0.974 62 V CB 2.184 33.750 31.823 -0.428 0.000 1.040 62 V HN 0.858 nan 8.190 nan 0.000 0.428 63 Q N 3.533 123.260 119.800 -0.121 0.000 2.274 63 Q HA 0.484 4.857 4.340 0.054 0.000 0.268 63 Q C -1.767 174.178 176.000 -0.091 0.000 1.015 63 Q CA -0.673 55.114 55.803 -0.027 0.000 0.775 63 Q CB 1.591 30.321 28.738 -0.014 0.000 1.256 63 Q HN 0.955 nan 8.270 nan 0.000 0.442 64 H N 2.249 121.256 119.070 -0.105 0.000 2.548 64 H HA 0.413 5.003 4.556 0.057 0.000 0.331 64 H C -0.595 174.690 175.328 -0.072 0.000 1.093 64 H CA 0.060 56.009 56.048 -0.164 0.000 1.367 64 H CB 0.857 30.386 29.762 -0.389 0.000 1.455 64 H HN 0.299 nan 8.280 nan 0.000 0.519 65 R N 3.528 124.070 120.500 0.071 0.000 2.435 65 R HA 0.333 4.706 4.340 0.054 0.000 0.308 65 R C -0.707 175.612 176.300 0.031 0.000 0.975 65 R CA -0.565 55.561 56.100 0.043 0.000 0.867 65 R CB 1.551 31.858 30.300 0.011 0.000 1.171 65 R HN 0.543 nan 8.270 nan 0.000 0.470 66 I N 2.267 122.859 120.570 0.037 0.000 2.471 66 I HA 0.032 4.234 4.170 0.054 0.000 0.286 66 I C 1.086 177.191 176.117 -0.020 0.000 1.079 66 I CA 0.269 61.581 61.300 0.020 0.000 1.398 66 I CB 1.534 39.594 38.000 0.100 0.000 1.403 66 I HN 0.630 nan 8.210 nan 0.000 0.530 67 T N 2.745 117.249 114.554 -0.082 0.000 2.988 67 T HA 0.042 4.425 4.350 0.054 0.000 0.240 67 T C 0.623 175.292 174.700 -0.051 0.000 1.014 67 T CA 0.695 62.747 62.100 -0.081 0.000 1.155 67 T CB 0.246 69.033 68.868 -0.135 0.000 0.872 67 T HN 0.788 nan 8.240 nan 0.000 0.440 68 T N -0.093 114.425 114.554 -0.060 0.000 2.909 68 T HA 0.731 5.114 4.350 0.054 0.000 0.299 68 T C -1.365 173.343 174.700 0.014 0.000 1.073 68 T CA -0.858 61.228 62.100 -0.023 0.000 0.999 68 T CB 1.976 70.818 68.868 -0.043 0.000 1.098 68 T HN 0.171 nan 8.240 nan 0.000 0.477 69 L N 2.036 123.288 121.223 0.048 0.000 2.482 69 L HA 0.561 4.934 4.340 0.054 0.000 0.269 69 L C -1.815 175.100 176.870 0.075 0.000 0.967 69 L CA -0.480 54.413 54.840 0.088 0.000 0.851 69 L CB 1.467 43.607 42.059 0.134 0.000 1.242 69 L HN 0.777 nan 8.230 nan 0.000 0.404 70 D N 4.824 125.264 120.400 0.067 0.000 2.629 70 D HA 0.661 5.333 4.640 0.054 0.000 0.250 70 D C -0.818 175.520 176.300 0.064 0.000 1.126 70 D CA -0.186 53.853 54.000 0.064 0.000 0.852 70 D CB 2.507 43.331 40.800 0.041 0.000 1.335 70 D HN 0.570 nan 8.370 nan 0.000 0.518 71 A N 2.245 125.110 122.820 0.074 0.000 2.380 71 A HA 0.708 5.060 4.320 0.054 0.000 0.315 71 A C -0.695 176.908 177.584 0.032 0.000 1.101 71 A CA -0.583 51.478 52.037 0.040 0.000 0.771 71 A CB 1.932 20.943 19.000 0.019 0.000 1.287 71 A HN 0.487 nan 8.150 nan 0.000 0.436 72 Q N 0.423 120.214 119.800 -0.014 0.000 2.418 72 Q HA 0.400 4.773 4.340 0.054 0.000 0.282 72 Q C -2.855 173.100 176.000 -0.074 0.000 1.044 72 Q CA -1.930 53.853 55.803 -0.032 0.000 0.813 72 Q CB 2.708 31.444 28.738 -0.003 0.000 1.428 72 Q HN 0.439 nan 8.270 nan 0.000 0.402 73 P HA 0.047 nan 4.420 nan 0.000 0.271 73 P C -0.471 176.791 177.300 -0.062 0.000 1.226 73 P CA 0.291 63.333 63.100 -0.096 0.000 0.765 73 P CB 0.798 32.425 31.700 -0.122 0.000 0.835 74 A N 2.735 125.532 122.820 -0.038 0.000 2.167 74 A HA 0.206 4.559 4.320 0.054 0.000 0.214 74 A C 0.795 178.363 177.584 -0.027 0.000 1.151 74 A CA 1.279 53.284 52.037 -0.054 0.000 0.735 74 A CB -0.426 18.528 19.000 -0.076 0.000 0.802 74 A HN 0.618 nan 8.150 nan 0.000 0.467 75 S N -3.367 112.321 115.700 -0.019 0.000 2.636 75 S HA 0.474 4.977 4.470 0.054 0.000 0.266 75 S C -3.061 171.447 174.600 -0.153 0.000 1.147 75 S CA -0.521 57.660 58.200 -0.032 0.000 0.815 75 S CB 0.607 63.875 63.200 0.113 0.000 1.119 75 S HN -0.113 nan 8.310 nan 0.000 0.470 76 P HA 0.244 nan 4.420 nan 0.000 0.245 76 P C 0.085 177.055 177.300 -0.550 0.000 1.212 76 P CA 0.508 63.303 63.100 -0.508 0.000 0.774 76 P CB -0.337 30.973 31.700 -0.650 0.000 0.999 77 Y N -1.747 118.541 120.300 -0.019 0.000 2.482 77 Y HA 0.369 4.952 4.550 0.054 0.000 0.270 77 Y C 1.956 177.840 175.900 -0.027 0.000 1.152 77 Y CA 0.481 58.567 58.100 -0.023 0.000 1.292 77 Y CB 0.094 38.540 38.460 -0.023 0.000 1.070 77 Y HN 0.023 nan 8.280 nan 0.000 0.528 78 G N -0.690 108.149 108.800 0.065 0.000 3.006 78 G HA2 -0.209 3.783 3.960 0.054 0.000 0.195 78 G HA3 -0.209 3.783 3.960 0.054 0.000 0.195 78 G C -0.321 174.622 174.900 0.072 0.000 1.034 78 G CA -0.200 44.928 45.100 0.047 0.000 0.807 78 G HN 0.278 nan 8.290 nan 0.000 0.469 79 D N 1.100 121.544 120.400 0.074 0.000 2.362 79 D HA 0.475 5.147 4.640 0.054 0.000 0.242 79 D C 0.145 176.488 176.300 0.072 0.000 1.132 79 D CA -0.061 53.986 54.000 0.079 0.000 0.907 79 D CB 2.097 42.965 40.800 0.114 0.000 1.195 79 D HN 0.378 nan 8.370 nan 0.000 0.429 80 V N 0.642 120.576 119.914 0.032 0.000 2.876 80 V HA 0.324 4.476 4.120 0.054 0.000 0.312 80 V C -0.481 175.624 176.094 0.020 0.000 1.085 80 V CA -1.090 61.188 62.300 -0.037 0.000 0.945 80 V CB 1.792 33.507 31.823 -0.181 0.000 1.017 80 V HN 0.520 nan 8.190 nan 0.000 0.428 81 L N 4.498 125.714 121.223 -0.011 0.000 2.307 81 L HA 0.816 5.188 4.340 0.054 0.000 0.284 81 L C -0.749 176.131 176.870 0.017 0.000 1.023 81 L CA 0.001 54.844 54.840 0.005 0.000 0.810 81 L CB 1.709 43.739 42.059 -0.049 0.000 1.231 81 L HN 0.471 nan 8.230 nan 0.000 0.423 82 V N 6.121 126.075 119.914 0.067 0.000 2.577 82 V HA 0.496 4.649 4.120 0.054 0.000 0.303 82 V C -0.237 175.904 176.094 0.079 0.000 1.042 82 V CA -0.507 61.845 62.300 0.088 0.000 0.872 82 V CB 1.626 33.540 31.823 0.150 0.000 0.998 82 V HN 0.883 nan 8.190 nan 0.000 0.423 83 M N 5.672 125.302 119.600 0.050 0.000 2.364 83 M HA 0.746 5.259 4.480 0.054 0.000 0.334 83 M C -1.834 174.491 176.300 0.040 0.000 1.107 83 M CA -0.452 54.857 55.300 0.016 0.000 0.988 83 M CB 1.508 34.102 32.600 -0.010 0.000 1.673 83 M HN 0.591 nan 8.290 nan 0.000 0.441 84 I N 3.142 123.736 120.570 0.038 0.000 2.608 84 I HA 0.564 4.767 4.170 0.054 0.000 0.295 84 I C -0.302 175.746 176.117 -0.115 0.000 1.049 84 I CA -0.297 61.042 61.300 0.064 0.000 1.063 84 I CB 2.537 40.721 38.000 0.307 0.000 1.248 84 I HN 0.720 nan 8.210 nan 0.000 0.424 85 T N 1.109 115.519 114.554 -0.241 0.000 2.876 85 T HA 0.979 5.361 4.350 0.054 0.000 0.289 85 T C -0.286 174.047 174.700 -0.611 0.000 1.014 85 T CA -0.485 61.325 62.100 -0.482 0.000 0.986 85 T CB 1.998 70.683 68.868 -0.305 0.000 1.021 85 T HN 1.086 nan 8.240 nan 0.000 0.458 86 G N 2.005 110.203 108.800 -1.004 0.000 2.364 86 G HA2 0.552 4.544 3.960 0.054 0.000 0.286 86 G HA3 0.552 4.544 3.960 0.054 0.000 0.286 86 G C -2.180 172.362 174.900 -0.596 0.000 1.241 86 G CA -0.198 44.498 45.100 -0.673 0.000 0.887 86 G HN 1.113 nan 8.290 nan 0.000 0.484 87 D N -1.371 118.957 120.400 -0.121 0.000 2.579 87 D HA 0.678 5.350 4.640 0.054 0.000 0.257 87 D C -0.831 175.549 176.300 0.133 0.000 1.176 87 D CA -0.709 53.331 54.000 0.066 0.000 0.914 87 D CB 1.463 42.242 40.800 -0.035 0.000 1.431 87 D HN 0.517 nan 8.370 nan 0.000 0.454 88 L N -0.116 121.119 121.223 0.020 0.000 2.346 88 L HA 0.468 4.841 4.340 0.054 0.000 0.276 88 L C -0.681 176.105 176.870 -0.141 0.000 1.006 88 L CA -1.075 53.657 54.840 -0.180 0.000 0.817 88 L CB 1.756 43.633 42.059 -0.303 0.000 1.272 88 L HN 0.307 nan 8.230 nan 0.000 0.421 89 L N 4.898 126.026 121.223 -0.159 0.000 2.272 89 L HA 0.491 4.864 4.340 0.054 0.000 0.284 89 L C -0.364 176.405 176.870 -0.169 0.000 1.045 89 L CA -0.221 54.551 54.840 -0.114 0.000 0.842 89 L CB 0.940 42.956 42.059 -0.072 0.000 1.224 89 L HN 0.468 nan 8.230 nan 0.000 0.430 90 I N 3.250 123.722 120.570 -0.164 0.000 2.353 90 I HA 0.234 4.437 4.170 0.054 0.000 0.293 90 I C 0.407 176.474 176.117 -0.083 0.000 0.992 90 I CA -0.362 60.810 61.300 -0.214 0.000 1.268 90 I CB 1.266 39.146 38.000 -0.199 0.000 1.387 90 I HN 0.640 nan 8.210 nan 0.000 0.478 91 D N 4.582 124.949 120.400 -0.054 0.000 4.187 91 D HA -0.348 4.325 4.640 0.054 0.000 0.175 91 D C 0.808 177.109 176.300 0.002 0.000 0.709 91 D CA 2.310 56.318 54.000 0.013 0.000 1.055 91 D CB -0.348 40.483 40.800 0.053 0.000 0.477 91 D HN 0.787 nan 8.370 nan 0.000 0.438 92 E N 1.300 121.506 120.200 0.010 0.000 3.293 92 E HA 0.338 4.720 4.350 0.054 0.000 0.174 92 E C 0.238 176.844 176.600 0.009 0.000 0.958 92 E CA 0.696 57.101 56.400 0.007 0.000 1.352 92 E CB -0.607 29.101 29.700 0.012 0.000 1.066 92 E HN 0.568 nan 8.360 nan 0.000 0.448 93 E N -1.197 119.009 120.200 0.010 0.000 2.397 93 E HA 0.483 4.866 4.350 0.054 0.000 0.254 93 E C 1.492 178.097 176.600 0.009 0.000 1.231 93 E CA 0.216 56.625 56.400 0.015 0.000 0.954 93 E CB 0.504 30.218 29.700 0.023 0.000 1.024 93 E HN 0.308 nan 8.360 nan 0.000 0.481 94 Q N 1.832 121.639 119.800 0.012 0.000 1.353 94 Q HA -0.126 4.247 4.340 0.054 0.000 0.634 94 Q C 0.848 176.850 176.000 0.003 0.000 0.941 94 Q CA 2.140 57.948 55.803 0.008 0.000 0.895 94 Q CB -1.683 27.062 28.738 0.011 0.000 0.930 94 Q HN 0.837 nan 8.270 nan 0.000 0.338 95 N N 1.136 119.839 118.700 0.005 0.000 2.424 95 N HA 0.420 5.193 4.740 0.054 0.000 0.257 95 N C -2.388 173.119 175.510 -0.004 0.000 1.250 95 N CA -1.119 51.931 53.050 -0.000 0.000 0.946 95 N CB 0.476 38.965 38.487 0.002 0.000 1.175 95 N HN 0.489 nan 8.380 nan 0.000 0.477 96 P HA 0.073 nan 4.420 nan 0.000 0.274 96 P C -1.086 176.206 177.300 -0.013 0.000 1.246 96 P CA -0.276 62.812 63.100 -0.021 0.000 0.795 96 P CB 0.678 32.361 31.700 -0.028 0.000 1.006 97 Q N 1.710 121.503 119.800 -0.010 0.000 2.398 97 Q HA 0.241 4.614 4.340 0.054 0.000 0.251 97 Q C -0.329 175.680 176.000 0.016 0.000 0.999 97 Q CA -0.248 55.558 55.803 0.006 0.000 0.874 97 Q CB 0.332 29.086 28.738 0.027 0.000 1.215 97 Q HN 0.221 nan 8.270 nan 0.000 0.470 98 R N 3.060 123.532 120.500 -0.047 0.000 2.643 98 R HA 0.455 4.827 4.340 0.054 0.000 0.270 98 R C -0.324 175.912 176.300 -0.108 0.000 1.061 98 R CA 0.116 56.150 56.100 -0.110 0.000 1.107 98 R CB 0.358 30.561 30.300 -0.161 0.000 0.999 98 R HN 0.666 nan 8.270 nan 0.000 0.460 99 F N -2.266 117.517 119.950 -0.280 0.000 2.686 99 F HA 0.641 5.198 4.527 0.049 0.000 0.311 99 F C -1.284 174.300 175.800 -0.360 0.000 1.128 99 F CA -0.978 56.759 58.000 -0.438 0.000 0.946 99 F CB 1.735 40.422 39.000 -0.521 0.000 1.336 99 F HN 0.259 nan 8.300 nan 0.000 0.457 100 S N 1.075 116.602 115.700 -0.288 0.000 2.538 100 S HA 0.636 5.138 4.470 0.054 0.000 0.288 100 S C -1.589 172.976 174.600 -0.058 0.000 1.108 100 S CA -0.676 57.381 58.200 -0.238 0.000 0.971 100 S CB 1.917 64.974 63.200 -0.237 0.000 1.041 100 S HN 0.817 nan 8.310 nan 0.000 0.483 101 Q N 1.416 121.240 119.800 0.039 0.000 2.418 101 Q HA 0.782 5.155 4.340 0.054 0.000 0.282 101 Q C -2.097 173.813 176.000 -0.150 0.000 1.044 101 Q CA -0.608 55.197 55.803 0.004 0.000 0.813 101 Q CB 2.194 31.049 28.738 0.195 0.000 1.428 101 Q HN 0.502 nan 8.270 nan 0.000 0.402 102 V N 3.884 123.644 119.914 -0.257 0.000 2.760 102 V HA 0.696 4.849 4.120 0.054 0.000 0.309 102 V C -1.866 174.066 176.094 -0.270 0.000 1.077 102 V CA -0.396 61.781 62.300 -0.205 0.000 0.910 102 V CB 1.614 33.398 31.823 -0.065 0.000 1.008 102 V HN 0.782 nan 8.190 nan 0.000 0.424 103 F N 5.048 125.025 119.950 0.045 0.000 2.532 103 F HA 0.561 5.121 4.527 0.054 0.000 0.321 103 F C -0.349 175.499 175.800 0.080 0.000 1.089 103 F CA -0.695 57.325 58.000 0.033 0.000 0.926 103 F CB 1.845 40.810 39.000 -0.058 0.000 1.168 103 F HN 0.648 nan 8.300 nan 0.000 0.459 104 H N 4.387 123.581 119.070 0.207 0.000 2.638 104 H HA 0.494 5.082 4.556 0.053 0.000 0.303 104 H C -1.351 173.985 175.328 0.012 0.000 1.034 104 H CA -0.846 55.263 56.048 0.102 0.000 1.225 104 H CB 0.408 30.276 29.762 0.176 0.000 1.394 104 H HN 0.531 nan 8.280 nan 0.000 0.477 105 L N 5.983 127.180 121.223 -0.043 0.000 2.289 105 L HA 0.339 4.711 4.340 0.054 0.000 0.285 105 L C -0.272 176.383 176.870 -0.359 0.000 1.049 105 L CA -0.773 53.844 54.840 -0.371 0.000 0.804 105 L CB 1.259 42.864 42.059 -0.756 0.000 1.195 105 L HN 0.474 nan 8.230 nan 0.000 0.428 106 I N 3.797 124.054 120.570 -0.521 0.000 2.378 106 I HA 0.399 4.601 4.170 0.054 0.000 0.291 106 I C -2.251 173.684 176.117 -0.303 0.000 0.992 106 I CA -2.795 58.188 61.300 -0.528 0.000 1.154 106 I CB 1.415 38.800 38.000 -1.026 0.000 1.315 106 I HN 0.209 nan 8.210 nan 0.000 0.448 107 P HA 0.096 nan 4.420 nan 0.000 0.266 107 P C -0.609 176.595 177.300 -0.160 0.000 1.195 107 P CA 0.230 63.158 63.100 -0.287 0.000 0.768 107 P CB 0.676 32.235 31.700 -0.235 0.000 0.838 108 D N 2.245 122.545 120.400 -0.167 0.000 2.478 108 D HA 0.384 5.057 4.640 0.054 0.000 0.240 108 D C 0.674 176.922 176.300 -0.087 0.000 1.364 108 D CA 0.247 54.234 54.000 -0.021 0.000 0.987 108 D CB 0.792 41.667 40.800 0.125 0.000 1.328 108 D HN 0.547 nan 8.370 nan 0.000 0.584 109 G N 4.688 113.441 108.800 -0.079 0.000 2.556 109 G HA2 -0.354 3.638 3.960 0.054 0.000 0.283 109 G HA3 -0.354 3.638 3.960 0.054 0.000 0.283 109 G C 0.514 175.329 174.900 -0.143 0.000 1.177 109 G CA 0.363 45.413 45.100 -0.083 0.000 0.978 109 G HN 0.575 nan 8.290 nan 0.000 0.554 110 N N 0.590 119.208 118.700 -0.138 0.000 2.380 110 N HA 0.500 5.273 4.740 0.054 0.000 0.255 110 N C 0.173 175.543 175.510 -0.233 0.000 1.158 110 N CA 1.083 54.027 53.050 -0.177 0.000 0.878 110 N CB 0.323 38.745 38.487 -0.108 0.000 1.138 110 N HN 0.755 nan 8.380 nan 0.000 0.509 111 S N -1.259 114.256 115.700 -0.310 0.000 3.144 111 S HA 0.620 5.123 4.470 0.054 0.000 0.325 111 S C -1.760 172.456 174.600 -0.640 0.000 1.161 111 S CA -0.431 57.585 58.200 -0.307 0.000 0.920 111 S CB 0.330 63.525 63.200 -0.009 0.000 1.340 111 S HN 0.095 nan 8.310 nan 0.000 0.681 112 Y N -0.313 119.782 120.300 -0.341 0.000 2.677 112 Y HA 0.636 5.214 4.550 0.046 0.000 0.334 112 Y C -1.045 174.611 175.900 -0.406 0.000 1.154 112 Y CA -0.917 56.830 58.100 -0.589 0.000 1.070 112 Y CB 1.274 39.058 38.460 -1.128 0.000 1.294 112 Y HN 0.773 nan 8.280 nan 0.000 0.475 113 Y N -2.220 117.975 120.300 -0.175 0.000 2.581 113 Y HA 0.812 5.394 4.550 0.053 0.000 0.345 113 Y C -1.750 174.089 175.900 -0.102 0.000 1.036 113 Y CA -1.885 56.182 58.100 -0.055 0.000 1.042 113 Y CB 0.636 39.113 38.460 0.028 0.000 1.289 113 Y HN 0.298 nan 8.280 nan 0.000 0.471 114 V N 4.460 124.433 119.914 0.099 0.000 2.406 114 V HA 0.101 4.254 4.120 0.054 0.000 0.272 114 V C 0.056 176.346 176.094 0.326 0.000 1.043 114 V CA 0.036 62.350 62.300 0.023 0.000 0.915 114 V CB 0.479 32.178 31.823 -0.206 0.000 0.988 114 V HN 0.956 nan 8.190 nan 0.000 0.466 115 F N 3.948 123.941 119.950 0.071 0.000 2.343 115 F HA 0.321 4.879 4.527 0.052 0.000 0.286 115 F C 1.037 176.977 175.800 0.232 0.000 1.057 115 F CA 0.544 58.645 58.000 0.168 0.000 1.365 115 F CB 0.557 39.511 39.000 -0.076 0.000 1.114 115 F HN 0.442 nan 8.300 nan 0.000 0.545 116 N N 1.212 120.087 118.700 0.292 0.000 2.342 116 N HA 0.189 4.962 4.740 0.054 0.000 0.293 116 N C -1.876 173.824 175.510 0.317 0.000 1.026 116 N CA -0.275 52.918 53.050 0.238 0.000 0.857 116 N CB 1.721 40.403 38.487 0.325 0.000 1.256 116 N HN 0.062 nan 8.380 nan 0.000 0.484 117 D N 2.592 123.157 120.400 0.276 0.000 2.575 117 D HA 0.410 5.083 4.640 0.054 0.000 0.250 117 D C -1.050 175.353 176.300 0.170 0.000 1.279 117 D CA -0.292 53.886 54.000 0.296 0.000 0.925 117 D CB 0.908 42.015 40.800 0.511 0.000 1.261 117 D HN 0.391 nan 8.370 nan 0.000 0.567 118 I N 3.782 124.392 120.570 0.067 0.000 2.418 118 I HA 0.423 4.626 4.170 0.054 0.000 0.287 118 I C -0.987 175.164 176.117 0.056 0.000 1.008 118 I CA -1.065 60.274 61.300 0.065 0.000 1.104 118 I CB 1.717 39.732 38.000 0.025 0.000 1.264 118 I HN 0.253 nan 8.210 nan 0.000 0.438 119 F N 6.947 126.829 119.950 -0.113 0.000 2.536 119 F HA 0.623 5.182 4.527 0.052 0.000 0.322 119 F C -0.850 174.776 175.800 -0.289 0.000 1.144 119 F CA -0.474 57.396 58.000 -0.217 0.000 0.924 119 F CB 1.012 39.823 39.000 -0.315 0.000 1.181 119 F HN 0.296 nan 8.300 nan 0.000 0.438 120 R N 6.442 126.479 120.500 -0.772 0.000 2.628 120 R HA 0.543 4.916 4.340 0.054 0.000 0.288 120 R C -1.444 174.392 176.300 -0.774 0.000 0.980 120 R CA -0.928 54.810 56.100 -0.604 0.000 0.891 120 R CB 2.151 32.264 30.300 -0.312 0.000 1.188 120 R HN 0.753 nan 8.270 nan 0.000 0.450 121 L N 1.716 122.573 121.223 -0.611 0.000 2.357 121 L HA 0.439 4.812 4.340 0.054 0.000 0.273 121 L C 0.685 177.132 176.870 -0.705 0.000 1.080 121 L CA -0.583 53.924 54.840 -0.555 0.000 0.803 121 L CB 0.971 42.827 42.059 -0.339 0.000 1.174 121 L HN 0.440 nan 8.230 nan 0.000 0.443 122 N N 1.041 119.373 118.700 -0.613 0.000 2.362 122 N HA 0.218 4.990 4.740 0.054 0.000 0.298 122 N C -0.915 174.237 175.510 -0.597 0.000 1.048 122 N CA -0.410 52.287 53.050 -0.589 0.000 0.858 122 N CB 1.391 39.692 38.487 -0.311 0.000 1.218 122 N HN 0.424 nan 8.380 nan 0.000 0.488 123 Y N 0.497 120.777 120.300 -0.033 0.000 2.708 123 Y HA 0.303 4.887 4.550 0.056 0.000 0.287 123 Y C 0.846 176.735 175.900 -0.019 0.000 1.145 123 Y CA -0.606 57.484 58.100 -0.016 0.000 1.249 123 Y CB 0.220 38.677 38.460 -0.006 0.000 1.152 123 Y HN 0.237 nan 8.280 nan 0.000 0.532 124 S N 0.000 115.721 115.700 0.036 0.000 2.498 124 S HA 0.000 4.503 4.470 0.054 0.000 0.327 124 S CA 0.000 58.212 58.200 0.020 0.000 1.107 124 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517