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 1afk_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.612 176.600 0.020 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.509 32.500 0.016 0.000 1.064 2 E N 2.080 122.293 120.200 0.021 0.000 2.366 2 E HA 0.124 4.473 4.350 -0.002 0.000 0.266 2 E C -0.371 176.248 176.600 0.033 0.000 1.015 2 E CA -0.061 56.355 56.400 0.027 0.000 0.906 2 E CB 0.533 30.248 29.700 0.026 0.000 0.979 2 E HN 0.602 nan 8.360 nan 0.000 0.443 3 T N 1.272 115.849 114.554 0.037 0.000 2.788 3 T HA 0.320 4.669 4.350 -0.002 0.000 0.287 3 T C 1.183 175.917 174.700 0.057 0.000 1.007 3 T CA -0.182 61.942 62.100 0.041 0.000 1.005 3 T CB 1.557 70.448 68.868 0.039 0.000 1.012 3 T HN 0.478 nan 8.240 nan 0.000 0.530 4 A N 0.935 123.791 122.820 0.059 0.000 1.969 4 A HA 0.246 4.564 4.320 -0.002 0.000 0.218 4 A C 2.605 180.259 177.584 0.115 0.000 1.169 4 A CA 1.524 53.611 52.037 0.083 0.000 0.635 4 A CB -1.451 17.588 19.000 0.065 0.000 0.810 4 A HN 1.201 nan 8.150 nan 0.000 0.445 5 A N -0.099 122.770 122.820 0.081 0.000 1.898 5 A HA 0.206 4.524 4.320 -0.002 0.000 0.216 5 A C 2.468 180.142 177.584 0.151 0.000 1.181 5 A CA 1.874 53.966 52.037 0.092 0.000 0.620 5 A CB -0.894 18.130 19.000 0.040 0.000 0.819 5 A HN 0.982 nan 8.150 nan 0.000 0.442 6 A N -0.263 122.621 122.820 0.107 0.000 1.930 6 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 6 A C 2.096 179.738 177.584 0.097 0.000 1.175 6 A CA 1.950 54.043 52.037 0.093 0.000 0.627 6 A CB -0.401 18.635 19.000 0.060 0.000 0.815 6 A HN 0.537 nan 8.150 nan 0.000 0.443 7 K N -1.369 119.093 120.400 0.103 0.000 2.057 7 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 7 K C 1.725 178.383 176.600 0.097 0.000 1.049 7 K CA 1.589 57.923 56.287 0.079 0.000 0.931 7 K CB -0.352 32.199 32.500 0.084 0.000 0.714 7 K HN 0.403 nan 8.250 nan 0.000 0.440 8 F N 2.039 122.029 119.950 0.066 0.000 2.102 8 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 8 F C 1.810 177.667 175.800 0.095 0.000 1.105 8 F CA 1.785 59.866 58.000 0.135 0.000 1.239 8 F CB -0.047 39.030 39.000 0.127 0.000 0.991 8 F HN 0.125 nan 8.300 nan 0.000 0.474 9 E N -0.090 120.225 120.200 0.191 0.000 2.085 9 E HA -0.284 4.064 4.350 -0.002 0.000 0.194 9 E C 2.329 178.910 176.600 -0.031 0.000 0.994 9 E CA 1.365 57.819 56.400 0.089 0.000 0.801 9 E CB -0.294 29.488 29.700 0.138 0.000 0.743 9 E HN 0.411 nan 8.360 nan 0.000 0.453 10 R N 0.973 121.452 120.500 -0.035 0.000 2.066 10 R HA -0.163 4.176 4.340 -0.002 0.000 0.232 10 R C 2.129 178.341 176.300 -0.146 0.000 1.131 10 R CA 1.611 57.677 56.100 -0.056 0.000 0.955 10 R CB 0.039 30.316 30.300 -0.038 0.000 0.851 10 R HN 0.181 nan 8.270 nan 0.000 0.432 11 Q N -1.396 118.207 119.800 -0.328 0.000 2.311 11 Q HA -0.076 4.263 4.340 -0.002 0.000 0.203 11 Q C 0.846 176.154 176.000 -1.154 0.000 0.954 11 Q CA 0.844 56.236 55.803 -0.685 0.000 0.885 11 Q CB 0.423 28.661 28.738 -0.833 0.000 0.963 11 Q HN 0.611 nan 8.270 nan 0.000 0.471 12 H N -2.070 116.636 119.070 -0.606 0.000 3.535 12 H HA 0.251 4.806 4.556 -0.002 0.000 0.260 12 H C 0.040 175.139 175.328 -0.381 0.000 1.173 12 H CA -0.053 55.545 56.048 -0.751 0.000 1.168 12 H CB 0.934 30.050 29.762 -1.077 0.000 1.568 12 H HN 0.087 nan 8.280 nan 0.000 0.602 13 M N 1.516 121.061 119.600 -0.093 0.000 2.180 13 M HA 0.223 4.701 4.480 -0.002 0.000 0.350 13 M C -0.561 175.815 176.300 0.127 0.000 1.125 13 M CA -0.202 55.121 55.300 0.040 0.000 1.031 13 M CB 1.516 34.156 32.600 0.067 0.000 1.623 13 M HN -0.004 nan 8.290 nan 0.000 0.451 14 D N 1.022 121.496 120.400 0.124 0.000 2.586 14 D HA 0.309 4.947 4.640 -0.002 0.000 0.254 14 D C 0.075 176.499 176.300 0.206 0.000 1.248 14 D CA -0.027 54.066 54.000 0.154 0.000 0.843 14 D CB 0.802 41.719 40.800 0.195 0.000 1.332 14 D HN 0.421 nan 8.370 nan 0.000 0.523 15 S N -0.355 115.427 115.700 0.137 0.000 2.489 15 S HA -0.061 4.407 4.470 -0.002 0.000 0.228 15 S C 1.894 176.556 174.600 0.102 0.000 0.995 15 S CA 0.230 58.505 58.200 0.125 0.000 0.934 15 S CB 0.202 63.455 63.200 0.088 0.000 0.771 15 S HN 0.381 nan 8.310 nan 0.000 0.522 16 S N 1.571 117.324 115.700 0.089 0.000 2.382 16 S HA -0.063 4.406 4.470 -0.002 0.000 0.228 16 S C 1.280 175.898 174.600 0.029 0.000 1.027 16 S CA 1.264 59.495 58.200 0.051 0.000 0.991 16 S CB -0.310 62.912 63.200 0.036 0.000 0.823 16 S HN 0.804 nan 8.310 nan 0.000 0.469 17 T N -0.211 114.364 114.554 0.035 0.000 2.855 17 T HA 0.488 4.837 4.350 -0.002 0.000 0.281 17 T C 0.630 175.215 174.700 -0.192 0.000 1.007 17 T CA -0.507 61.534 62.100 -0.098 0.000 1.009 17 T CB 1.847 70.609 68.868 -0.177 0.000 0.983 17 T HN 0.053 nan 8.240 nan 0.000 0.455 18 S N 0.846 116.422 115.700 -0.206 0.000 2.593 18 S HA 0.580 5.048 4.470 -0.002 0.000 0.217 18 S C 0.713 175.126 174.600 -0.311 0.000 0.966 18 S CA -0.181 57.926 58.200 -0.155 0.000 0.914 18 S CB -0.402 62.756 63.200 -0.069 0.000 0.776 18 S HN 1.357 nan 8.310 nan 0.000 0.523 19 A N 0.436 122.863 122.820 -0.654 0.000 2.511 19 A HA 0.788 5.107 4.320 -0.002 0.000 0.293 19 A C -1.001 176.111 177.584 -0.787 0.000 1.098 19 A CA -0.524 51.151 52.037 -0.603 0.000 0.643 19 A CB -0.086 18.756 19.000 -0.265 0.000 1.302 19 A HN 0.838 nan 8.150 nan 0.000 0.446 20 A N 1.012 123.505 122.820 -0.545 0.000 2.473 20 A HA 0.475 4.794 4.320 -0.002 0.000 0.282 20 A C 1.410 178.758 177.584 -0.395 0.000 1.163 20 A CA 0.542 52.188 52.037 -0.652 0.000 0.827 20 A CB -0.811 17.970 19.000 -0.365 0.000 1.098 20 A HN 2.023 nan 8.150 nan 0.000 0.515 21 S N 2.186 117.670 115.700 -0.360 0.000 2.387 21 S HA -0.054 4.415 4.470 -0.002 0.000 0.230 21 S C 0.928 175.499 174.600 -0.048 0.000 1.035 21 S CA 1.130 59.253 58.200 -0.128 0.000 1.014 21 S CB -0.646 62.543 63.200 -0.019 0.000 0.836 21 S HN 1.883 nan 8.310 nan 0.000 0.466 22 S N -0.416 115.287 115.700 0.005 0.000 2.615 22 S HA 0.518 4.987 4.470 -0.002 0.000 0.269 22 S C 0.629 175.264 174.600 0.058 0.000 1.161 22 S CA -0.195 58.021 58.200 0.026 0.000 0.817 22 S CB 0.997 64.218 63.200 0.035 0.000 1.131 22 S HN 0.424 nan 8.310 nan 0.000 0.467 23 S N 0.502 116.228 115.700 0.043 0.000 2.440 23 S HA -0.088 4.380 4.470 -0.002 0.000 0.238 23 S C 0.977 175.623 174.600 0.078 0.000 1.010 23 S CA 1.206 59.438 58.200 0.054 0.000 0.972 23 S CB -0.799 62.422 63.200 0.036 0.000 0.774 23 S HN 0.721 nan 8.310 nan 0.000 0.501 24 N N -0.283 118.461 118.700 0.074 0.000 2.235 24 N HA 0.135 4.874 4.740 -0.002 0.000 0.209 24 N C 0.729 176.279 175.510 0.066 0.000 1.122 24 N CA -0.126 52.963 53.050 0.064 0.000 0.845 24 N CB 0.051 38.557 38.487 0.031 0.000 1.004 24 N HN 0.541 nan 8.380 nan 0.000 0.499 25 Y N 1.085 121.365 120.300 -0.033 0.000 2.070 25 Y HA -0.329 4.220 4.550 -0.002 0.000 0.280 25 Y C 2.450 178.293 175.900 -0.095 0.000 1.148 25 Y CA 1.856 59.911 58.100 -0.074 0.000 1.125 25 Y CB -0.501 37.916 38.460 -0.072 0.000 0.975 25 Y HN 0.095 nan 8.280 nan 0.000 0.492 26 c N 1.015 119.659 118.600 0.074 0.000 2.413 26 c HA -0.208 4.361 4.570 -0.002 0.000 0.276 26 c C 2.533 176.548 174.090 -0.125 0.000 1.248 26 c CA 1.332 57.629 56.329 -0.052 0.000 1.742 26 c CB -1.448 41.147 42.510 0.141 0.000 2.017 26 c HN 0.651 nan 8.230 nan 0.000 0.481 27 N N 0.756 119.469 118.700 0.021 0.000 2.069 27 N HA -0.157 4.581 4.740 -0.002 0.000 0.191 27 N C 1.802 177.274 175.510 -0.064 0.000 1.031 27 N CA 1.478 54.563 53.050 0.058 0.000 0.852 27 N CB -0.538 37.991 38.487 0.070 0.000 1.018 27 N HN 0.679 nan 8.380 nan 0.000 0.423 28 Q N -0.323 119.392 119.800 -0.142 0.000 2.016 28 Q HA 0.026 4.365 4.340 -0.002 0.000 0.200 28 Q C 2.046 177.876 176.000 -0.283 0.000 0.978 28 Q CA 0.932 56.621 55.803 -0.189 0.000 0.833 28 Q CB -0.072 28.550 28.738 -0.194 0.000 0.895 28 Q HN 0.288 nan 8.270 nan 0.000 0.427 29 M N 0.001 119.304 119.600 -0.495 0.000 2.086 29 M HA -0.115 4.363 4.480 -0.002 0.000 0.261 29 M C 2.146 178.252 176.300 -0.325 0.000 1.067 29 M CA 1.354 56.286 55.300 -0.614 0.000 1.116 29 M CB -0.716 31.107 32.600 -1.295 0.000 1.348 29 M HN 0.307 nan 8.290 nan 0.000 0.407 30 M N -0.210 119.227 119.600 -0.272 0.000 2.149 30 M HA -0.191 4.287 4.480 -0.002 0.000 0.261 30 M C 2.072 178.304 176.300 -0.113 0.000 1.064 30 M CA 1.523 56.700 55.300 -0.206 0.000 1.102 30 M CB -1.260 31.017 32.600 -0.539 0.000 1.369 30 M HN 0.293 nan 8.290 nan 0.000 0.408 31 K N 0.293 120.631 120.400 -0.102 0.000 2.031 31 K HA -0.095 4.223 4.320 -0.002 0.000 0.205 31 K C 2.104 178.666 176.600 -0.064 0.000 1.049 31 K CA 1.688 57.943 56.287 -0.054 0.000 0.939 31 K CB 0.046 32.521 32.500 -0.043 0.000 0.717 31 K HN 0.358 nan 8.250 nan 0.000 0.438 32 S N 0.393 116.033 115.700 -0.100 0.000 2.447 32 S HA -0.030 4.439 4.470 -0.002 0.000 0.233 32 S C 1.510 176.067 174.600 -0.071 0.000 1.006 32 S CA 0.493 58.638 58.200 -0.091 0.000 0.957 32 S CB -0.084 63.043 63.200 -0.122 0.000 0.773 32 S HN 0.206 nan 8.310 nan 0.000 0.507 33 R N 1.675 122.136 120.500 -0.065 0.000 2.356 33 R HA 0.279 4.617 4.340 -0.002 0.000 0.234 33 R C -0.040 176.240 176.300 -0.033 0.000 0.929 33 R CA -0.065 56.015 56.100 -0.034 0.000 1.084 33 R CB -1.121 29.192 30.300 0.022 0.000 1.105 33 R HN 0.470 nan 8.270 nan 0.000 0.515 34 N N 0.798 119.481 118.700 -0.028 0.000 2.754 34 N HA -0.186 4.553 4.740 -0.002 0.000 0.248 34 N C 0.307 175.811 175.510 -0.009 0.000 1.093 34 N CA 0.563 53.605 53.050 -0.012 0.000 0.699 34 N CB -1.345 37.136 38.487 -0.009 0.000 1.016 34 N HN 0.296 nan 8.380 nan 0.000 0.552 35 L N -0.366 120.846 121.223 -0.019 0.000 2.592 35 L HA 0.077 4.416 4.340 -0.002 0.000 0.227 35 L C 1.769 178.665 176.870 0.044 0.000 1.127 35 L CA 1.176 56.003 54.840 -0.021 0.000 0.884 35 L CB 0.085 42.095 42.059 -0.082 0.000 1.065 35 L HN 0.251 nan 8.230 nan 0.000 0.457 36 T N -5.788 108.813 114.554 0.078 0.000 3.182 36 T HA 0.151 4.499 4.350 -0.002 0.000 0.277 36 T C 1.475 176.303 174.700 0.213 0.000 1.013 36 T CA -0.469 61.732 62.100 0.169 0.000 0.900 36 T CB 0.337 69.305 68.868 0.167 0.000 1.098 36 T HN -0.111 nan 8.240 nan 0.000 0.543 37 K N 2.673 123.160 120.400 0.144 0.000 1.965 37 K HA -0.100 4.218 4.320 -0.002 0.000 0.214 37 K C 1.921 178.652 176.600 0.219 0.000 1.046 37 K CA 2.217 58.592 56.287 0.148 0.000 0.944 37 K CB -0.395 32.150 32.500 0.075 0.000 0.726 37 K HN 0.695 nan 8.250 nan 0.000 0.441 38 D N 0.559 121.024 120.400 0.109 0.000 2.249 38 D HA -0.088 4.551 4.640 -0.002 0.000 0.205 38 D C 0.909 177.083 176.300 -0.210 0.000 0.962 38 D CA 0.391 54.390 54.000 -0.001 0.000 0.860 38 D CB 0.293 41.080 40.800 -0.021 0.000 0.955 38 D HN 0.291 nan 8.370 nan 0.000 0.505 39 R N -1.517 118.925 120.500 -0.096 0.000 2.780 39 R HA 0.353 4.692 4.340 -0.002 0.000 0.280 39 R C -1.709 174.672 176.300 0.134 0.000 1.016 39 R CA -0.849 55.109 56.100 -0.237 0.000 0.854 39 R CB 0.275 30.449 30.300 -0.211 0.000 1.293 39 R HN -0.084 nan 8.270 nan 0.000 0.483 40 c N 1.820 120.533 118.600 0.189 0.000 2.416 40 c HA 0.284 4.852 4.570 -0.002 0.000 0.355 40 c C 0.458 174.666 174.090 0.196 0.000 1.211 40 c CA -0.338 56.139 56.329 0.247 0.000 1.699 40 c CB -0.533 42.086 42.510 0.181 0.000 2.310 40 c HN 0.654 nan 8.230 nan 0.000 0.539 41 K N 4.769 125.295 120.400 0.210 0.000 2.430 41 K HA 0.029 4.347 4.320 -0.002 0.000 0.280 41 K C -1.496 175.254 176.600 0.249 0.000 1.063 41 K CA -0.695 55.682 56.287 0.151 0.000 1.071 41 K CB 0.683 33.227 32.500 0.073 0.000 0.899 41 K HN 0.349 nan 8.250 nan 0.000 0.473 42 P HA -0.183 nan 4.420 nan 0.000 0.215 42 P C -0.514 176.910 177.300 0.208 0.000 1.157 42 P CA 0.891 64.081 63.100 0.149 0.000 0.874 42 P CB 0.249 31.997 31.700 0.080 0.000 0.790 43 V N -1.935 118.071 119.914 0.154 0.000 2.971 43 V HA 0.580 4.699 4.120 -0.002 0.000 0.309 43 V C -0.731 175.384 176.094 0.036 0.000 1.130 43 V CA -0.690 61.682 62.300 0.119 0.000 0.964 43 V CB 2.137 34.012 31.823 0.086 0.000 1.029 43 V HN -0.052 nan 8.190 nan 0.000 0.427 44 N N 0.157 118.834 118.700 -0.037 0.000 2.636 44 N HA 0.599 5.338 4.740 -0.002 0.000 0.261 44 N C -1.434 173.905 175.510 -0.285 0.000 1.195 44 N CA -0.262 52.673 53.050 -0.192 0.000 0.902 44 N CB 2.448 40.737 38.487 -0.330 0.000 1.627 44 N HN 0.725 nan 8.380 nan 0.000 0.491 45 T N 2.080 116.350 114.554 -0.473 0.000 2.841 45 T HA 0.562 4.911 4.350 -0.002 0.000 0.283 45 T C -1.125 173.138 174.700 -0.728 0.000 1.000 45 T CA -0.193 61.562 62.100 -0.575 0.000 0.977 45 T CB 0.326 68.640 68.868 -0.922 0.000 0.979 45 T HN 0.252 nan 8.240 nan 0.000 0.446 46 F N 1.464 121.237 119.950 -0.296 0.000 2.480 46 F HA 0.621 5.147 4.527 -0.002 0.000 0.329 46 F C -0.008 175.519 175.800 -0.456 0.000 1.091 46 F CA -0.957 56.861 58.000 -0.303 0.000 0.972 46 F CB 1.570 40.490 39.000 -0.133 0.000 1.150 46 F HN 0.172 nan 8.300 nan 0.000 0.467 47 V N 2.974 122.750 119.914 -0.231 0.000 2.417 47 V HA 0.254 4.373 4.120 -0.002 0.000 0.291 47 V C -0.300 175.633 176.094 -0.268 0.000 1.024 47 V CA -0.858 61.306 62.300 -0.227 0.000 0.861 47 V CB 1.166 32.982 31.823 -0.012 0.000 0.985 47 V HN 0.636 nan 8.190 nan 0.000 0.436 48 H N 3.937 123.045 119.070 0.064 0.000 2.483 48 H HA 0.513 5.068 4.556 -0.002 0.000 0.224 48 H C -0.250 175.102 175.328 0.041 0.000 1.690 48 H CA -0.215 55.858 56.048 0.042 0.000 1.217 48 H CB 0.285 30.045 29.762 -0.004 0.000 1.619 48 H HN 0.624 nan 8.280 nan 0.000 0.528 49 E N 0.669 120.937 120.200 0.114 0.000 2.416 49 E HA 0.213 4.562 4.350 -0.002 0.000 0.273 49 E C -0.056 176.597 176.600 0.089 0.000 0.935 49 E CA -0.774 55.683 56.400 0.094 0.000 0.784 49 E CB 2.019 31.769 29.700 0.083 0.000 1.301 49 E HN 0.356 nan 8.360 nan 0.000 0.454 50 S N 0.242 115.987 115.700 0.074 0.000 2.573 50 S HA 0.009 4.478 4.470 -0.002 0.000 0.277 50 S C 1.203 175.850 174.600 0.078 0.000 1.346 50 S CA -0.506 57.735 58.200 0.069 0.000 1.034 50 S CB 0.575 63.807 63.200 0.054 0.000 0.879 50 S HN 0.530 nan 8.310 nan 0.000 0.528 51 L N 2.458 123.728 121.223 0.079 0.000 2.079 51 L HA 0.011 4.350 4.340 -0.002 0.000 0.210 51 L C 2.571 179.481 176.870 0.067 0.000 1.081 51 L CA 2.363 57.257 54.840 0.090 0.000 0.752 51 L CB -1.696 40.413 42.059 0.083 0.000 0.896 51 L HN 0.958 nan 8.230 nan 0.000 0.433 52 A N -0.806 122.044 122.820 0.050 0.000 1.908 52 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 52 A C 2.006 179.611 177.584 0.034 0.000 1.181 52 A CA 1.966 54.025 52.037 0.036 0.000 0.627 52 A CB -0.872 18.147 19.000 0.032 0.000 0.818 52 A HN 0.518 nan 8.150 nan 0.000 0.445 53 D N -0.506 119.921 120.400 0.045 0.000 2.144 53 D HA -0.082 4.557 4.640 -0.002 0.000 0.199 53 D C 2.016 178.343 176.300 0.044 0.000 0.984 53 D CA 1.333 55.361 54.000 0.045 0.000 0.834 53 D CB -0.294 40.538 40.800 0.053 0.000 0.955 53 D HN 0.229 nan 8.370 nan 0.000 0.465 54 V N 0.597 120.548 119.914 0.061 0.000 2.379 54 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 54 V C 2.354 178.446 176.094 -0.003 0.000 1.044 54 V CA 1.385 63.726 62.300 0.069 0.000 1.036 54 V CB -0.475 31.446 31.823 0.164 0.000 0.664 54 V HN 0.181 nan 8.190 nan 0.000 0.453 55 Q N 0.078 119.871 119.800 -0.013 0.000 2.170 55 Q HA -0.136 4.203 4.340 -0.002 0.000 0.203 55 Q C 2.345 178.297 176.000 -0.081 0.000 0.976 55 Q CA 1.587 57.347 55.803 -0.071 0.000 0.858 55 Q CB -0.403 28.311 28.738 -0.040 0.000 0.907 55 Q HN 0.665 nan 8.270 nan 0.000 0.433 56 A N 0.362 123.158 122.820 -0.039 0.000 2.125 56 A HA -0.105 4.213 4.320 -0.002 0.000 0.219 56 A C 2.194 179.740 177.584 -0.064 0.000 1.156 56 A CA 0.895 52.912 52.037 -0.034 0.000 0.671 56 A CB -0.405 18.599 19.000 0.006 0.000 0.794 56 A HN 0.213 nan 8.150 nan 0.000 0.459 57 V N -0.989 118.877 119.914 -0.080 0.000 2.594 57 V HA -0.290 3.828 4.120 -0.002 0.000 0.253 57 V C 2.312 178.290 176.094 -0.192 0.000 1.069 57 V CA 1.729 63.969 62.300 -0.101 0.000 1.082 57 V CB -1.149 30.632 31.823 -0.070 0.000 0.680 57 V HN 0.718 nan 8.190 nan 0.000 0.469 58 c N 0.810 119.236 118.600 -0.290 0.000 2.430 58 c HA -0.046 4.522 4.570 -0.002 0.000 0.288 58 c C 2.440 176.123 174.090 -0.678 0.000 1.448 58 c CA 1.158 57.132 56.329 -0.591 0.000 1.784 58 c CB -1.495 40.738 42.510 -0.461 0.000 1.776 58 c HN 0.733 nan 8.230 nan 0.000 0.547 59 S N -1.522 113.990 115.700 -0.314 0.000 2.663 59 S HA 0.223 4.692 4.470 -0.002 0.000 0.243 59 S C 0.334 174.912 174.600 -0.037 0.000 1.009 59 S CA -0.410 57.688 58.200 -0.169 0.000 0.988 59 S CB -0.012 63.152 63.200 -0.059 0.000 0.896 59 S HN 0.692 nan 8.310 nan 0.000 0.502 60 Q N 1.415 121.167 119.800 -0.080 0.000 3.028 60 Q HA 0.368 4.707 4.340 -0.002 0.000 0.204 60 Q C -0.213 175.744 176.000 -0.071 0.000 1.155 60 Q CA -0.755 54.957 55.803 -0.153 0.000 0.447 60 Q CB 0.213 28.673 28.738 -0.465 0.000 5.412 60 Q HN 0.206 nan 8.270 nan 0.000 0.322 61 K N 2.606 122.777 120.400 -0.381 0.000 2.378 61 K HA 0.023 4.342 4.320 -0.002 0.000 0.288 61 K C -0.606 175.995 176.600 0.001 0.000 1.057 61 K CA 0.100 56.334 56.287 -0.088 0.000 0.971 61 K CB 0.010 32.430 32.500 -0.133 0.000 0.975 61 K HN 0.427 nan 8.250 nan 0.000 0.475 62 N N 3.836 122.552 118.700 0.027 0.000 2.452 62 N HA 0.079 4.818 4.740 -0.002 0.000 0.266 62 N C -0.623 174.763 175.510 -0.206 0.000 1.175 62 N CA -0.367 52.545 53.050 -0.230 0.000 0.945 62 N CB 0.681 39.101 38.487 -0.112 0.000 1.063 62 N HN 0.308 nan 8.380 nan 0.000 0.472 63 V N 0.496 120.237 119.914 -0.289 0.000 3.102 63 V HA 0.800 4.919 4.120 -0.002 0.000 0.312 63 V C -0.101 175.878 176.094 -0.193 0.000 1.135 63 V CA -1.242 60.947 62.300 -0.186 0.000 1.022 63 V CB 1.047 32.780 31.823 -0.150 0.000 1.056 63 V HN 0.664 nan 8.190 nan 0.000 0.436 64 A N 0.865 123.608 122.820 -0.127 0.000 2.440 64 A HA 0.561 4.880 4.320 -0.002 0.000 0.251 64 A C 0.396 177.921 177.584 -0.098 0.000 1.089 64 A CA -0.113 51.861 52.037 -0.105 0.000 0.779 64 A CB -0.186 18.771 19.000 -0.071 0.000 1.022 64 A HN 1.160 nan 8.150 nan 0.000 0.492 65 c N 1.699 120.247 118.600 -0.087 0.000 2.595 65 c HA 0.218 4.786 4.570 -0.002 0.000 0.384 65 c C 1.995 176.064 174.090 -0.036 0.000 1.289 65 c CA -0.512 55.782 56.329 -0.058 0.000 2.372 65 c CB 0.438 42.918 42.510 -0.050 0.000 2.593 65 c HN 1.039 nan 8.230 nan 0.000 0.639 66 K N 1.672 122.067 120.400 -0.009 0.000 2.211 66 K HA -0.161 4.158 4.320 -0.002 0.000 0.204 66 K C 1.534 178.128 176.600 -0.010 0.000 1.047 66 K CA 1.685 57.971 56.287 -0.001 0.000 0.935 66 K CB -0.126 32.389 32.500 0.026 0.000 0.728 66 K HN 0.752 nan 8.250 nan 0.000 0.452 67 N N -0.366 118.321 118.700 -0.022 0.000 2.398 67 N HA -0.029 4.710 4.740 -0.002 0.000 0.188 67 N C 1.039 176.528 175.510 -0.035 0.000 1.122 67 N CA 1.131 54.160 53.050 -0.034 0.000 0.866 67 N CB 0.626 39.077 38.487 -0.061 0.000 0.970 67 N HN 0.251 nan 8.380 nan 0.000 0.462 68 G N -0.589 108.190 108.800 -0.036 0.000 2.234 68 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.235 68 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.235 68 G C -0.075 174.801 174.900 -0.041 0.000 0.997 68 G CA 0.126 45.205 45.100 -0.035 0.000 0.623 68 G HN 0.486 nan 8.290 nan 0.000 0.514 69 Q N 0.186 119.958 119.800 -0.047 0.000 2.492 69 Q HA 0.467 4.805 4.340 -0.002 0.000 0.238 69 Q C 1.455 177.419 176.000 -0.060 0.000 1.045 69 Q CA 0.874 56.649 55.803 -0.047 0.000 0.934 69 Q CB 0.525 29.234 28.738 -0.050 0.000 1.276 69 Q HN 0.501 nan 8.270 nan 0.000 0.521 70 T N -2.585 111.935 114.554 -0.057 0.000 3.174 70 T HA 0.057 4.406 4.350 -0.002 0.000 0.269 70 T C 0.364 174.988 174.700 -0.127 0.000 1.017 70 T CA -0.446 61.600 62.100 -0.090 0.000 0.899 70 T CB -0.116 68.712 68.868 -0.067 0.000 1.077 70 T HN 0.593 nan 8.240 nan 0.000 0.552 71 N N 0.775 119.426 118.700 -0.081 0.000 2.389 71 N HA 0.135 4.873 4.740 -0.002 0.000 0.237 71 N C -0.431 174.985 175.510 -0.156 0.000 1.148 71 N CA -0.423 52.614 53.050 -0.023 0.000 0.854 71 N CB -0.796 37.763 38.487 0.121 0.000 1.115 71 N HN 0.311 nan 8.380 nan 0.000 0.492 72 c N 0.615 118.982 118.600 -0.388 0.000 2.391 72 c HA 0.597 5.165 4.570 -0.002 0.000 0.339 72 c C -0.676 172.944 174.090 -0.783 0.000 1.205 72 c CA -0.494 55.612 56.329 -0.372 0.000 1.937 72 c CB -0.217 42.169 42.510 -0.207 0.000 2.341 72 c HN 0.412 nan 8.230 nan 0.000 0.516 73 Y N 0.695 120.923 120.300 -0.120 0.000 2.492 73 Y HA 0.510 5.058 4.550 -0.003 0.000 0.346 73 Y C -0.051 175.744 175.900 -0.174 0.000 0.997 73 Y CA -0.540 57.479 58.100 -0.135 0.000 1.025 73 Y CB 1.167 39.550 38.460 -0.128 0.000 1.263 73 Y HN 0.603 nan 8.280 nan 0.000 0.454 74 Q N 1.954 121.707 119.800 -0.078 0.000 2.293 74 Q HA 0.495 4.834 4.340 -0.002 0.000 0.261 74 Q C -0.639 175.260 176.000 -0.170 0.000 0.960 74 Q CA -0.884 54.850 55.803 -0.115 0.000 0.882 74 Q CB 1.351 30.014 28.738 -0.125 0.000 1.275 74 Q HN 0.817 nan 8.270 nan 0.000 0.445 75 S N 3.114 118.773 115.700 -0.070 0.000 2.533 75 S HA 0.049 4.517 4.470 -0.002 0.000 0.282 75 S C 0.392 175.025 174.600 0.054 0.000 1.304 75 S CA -0.316 57.855 58.200 -0.048 0.000 1.063 75 S CB 0.337 63.562 63.200 0.041 0.000 0.881 75 S HN 0.662 nan 8.310 nan 0.000 0.493 76 Y N 2.528 122.919 120.300 0.151 0.000 2.242 76 Y HA 0.020 4.571 4.550 0.001 0.000 0.291 76 Y C 1.676 177.719 175.900 0.237 0.000 1.137 76 Y CA 0.620 58.815 58.100 0.158 0.000 1.181 76 Y CB -0.592 37.922 38.460 0.091 0.000 0.989 76 Y HN 0.593 nan 8.280 nan 0.000 0.527 77 S N -0.539 115.329 115.700 0.280 0.000 2.687 77 S HA 0.371 4.840 4.470 -0.002 0.000 0.283 77 S C 0.233 174.753 174.600 -0.135 0.000 1.170 77 S CA -0.705 57.561 58.200 0.110 0.000 1.008 77 S CB 1.251 64.498 63.200 0.078 0.000 1.026 77 S HN 0.279 nan 8.310 nan 0.000 0.541 78 T N 0.010 114.376 114.554 -0.312 0.000 2.868 78 T HA 0.639 4.987 4.350 -0.002 0.000 0.292 78 T C -0.220 174.397 174.700 -0.138 0.000 1.028 78 T CA -0.527 61.326 62.100 -0.411 0.000 1.059 78 T CB 0.105 68.785 68.868 -0.314 0.000 0.991 78 T HN 0.488 nan 8.240 nan 0.000 0.531 79 M N 1.295 120.846 119.600 -0.081 0.000 2.593 79 M HA 0.390 4.869 4.480 -0.002 0.000 0.290 79 M C -0.103 176.210 176.300 0.022 0.000 1.244 79 M CA -0.904 54.395 55.300 -0.002 0.000 0.857 79 M CB 2.719 35.340 32.600 0.035 0.000 1.738 79 M HN 0.727 nan 8.290 nan 0.000 0.461 80 S N 2.656 118.389 115.700 0.055 0.000 2.481 80 S HA 0.641 5.110 4.470 -0.002 0.000 0.276 80 S C -0.724 173.946 174.600 0.117 0.000 1.247 80 S CA -0.592 57.665 58.200 0.096 0.000 1.053 80 S CB -0.291 62.985 63.200 0.126 0.000 0.925 80 S HN 0.520 nan 8.310 nan 0.000 0.491 81 I N 1.758 122.386 120.570 0.097 0.000 3.074 81 I HA 0.729 4.898 4.170 -0.002 0.000 0.310 81 I C -0.846 175.309 176.117 0.063 0.000 1.153 81 I CA -0.754 60.552 61.300 0.009 0.000 0.993 81 I CB 2.532 40.527 38.000 -0.008 0.000 1.237 81 I HN 0.328 nan 8.210 nan 0.000 0.443 82 T N 1.752 116.324 114.554 0.029 0.000 2.881 82 T HA 0.365 4.713 4.350 -0.002 0.000 0.291 82 T C -1.176 173.585 174.700 0.102 0.000 0.990 82 T CA -0.443 61.719 62.100 0.103 0.000 0.976 82 T CB 1.017 69.972 68.868 0.146 0.000 0.970 82 T HN 0.528 nan 8.240 nan 0.000 0.438 83 D N 1.831 122.277 120.400 0.077 0.000 2.210 83 D HA 0.379 5.017 4.640 -0.002 0.000 0.249 83 D C -0.468 175.908 176.300 0.126 0.000 1.078 83 D CA -0.168 53.869 54.000 0.061 0.000 0.875 83 D CB 1.439 42.270 40.800 0.052 0.000 1.175 83 D HN 0.484 nan 8.370 nan 0.000 0.440 84 c N 2.698 121.373 118.600 0.125 0.000 2.319 84 c HA 0.514 5.082 4.570 -0.002 0.000 0.323 84 c C 0.398 174.635 174.090 0.244 0.000 1.277 84 c CA -0.796 55.643 56.329 0.184 0.000 1.517 84 c CB 0.504 43.064 42.510 0.084 0.000 2.206 84 c HN 0.510 nan 8.230 nan 0.000 0.486 85 R N 2.083 122.765 120.500 0.302 0.000 2.561 85 R HA 0.318 4.656 4.340 -0.002 0.000 0.297 85 R C -0.400 176.014 176.300 0.190 0.000 0.969 85 R CA -0.330 55.913 56.100 0.240 0.000 0.879 85 R CB 1.085 31.461 30.300 0.127 0.000 1.178 85 R HN 0.869 nan 8.270 nan 0.000 0.445 86 E N 2.744 122.969 120.200 0.041 0.000 2.415 86 E HA -0.014 4.334 4.350 -0.002 0.000 0.260 86 E C -0.396 176.107 176.600 -0.162 0.000 1.016 86 E CA 0.094 56.303 56.400 -0.318 0.000 0.924 86 E CB 0.682 30.201 29.700 -0.303 0.000 0.961 86 E HN 0.623 nan 8.360 nan 0.000 0.459 87 T N 1.307 115.755 114.554 -0.177 0.000 2.898 87 T HA 0.171 4.519 4.350 -0.002 0.000 0.301 87 T C 1.381 176.033 174.700 -0.081 0.000 1.049 87 T CA -0.337 61.712 62.100 -0.085 0.000 1.095 87 T CB 1.557 70.387 68.868 -0.063 0.000 0.976 87 T HN 0.496 nan 8.240 nan 0.000 0.539 88 G N 1.079 109.853 108.800 -0.044 0.000 2.475 88 G HA2 -0.228 3.730 3.960 -0.002 0.000 0.220 88 G HA3 -0.228 3.730 3.960 -0.002 0.000 0.220 88 G C 1.637 176.515 174.900 -0.036 0.000 1.125 88 G CA 0.842 45.921 45.100 -0.035 0.000 0.755 88 G HN 0.965 nan 8.290 nan 0.000 0.565 89 S N -0.284 115.393 115.700 -0.038 0.000 2.561 89 S HA 0.186 4.655 4.470 -0.002 0.000 0.225 89 S C 1.287 175.860 174.600 -0.045 0.000 0.977 89 S CA 0.446 58.626 58.200 -0.033 0.000 0.926 89 S CB -0.018 63.167 63.200 -0.026 0.000 0.769 89 S HN 0.275 nan 8.310 nan 0.000 0.533 90 S N 2.610 118.265 115.700 -0.074 0.000 2.537 90 S HA 0.267 4.736 4.470 -0.002 0.000 0.286 90 S C -0.250 174.320 174.600 -0.051 0.000 1.299 90 S CA -0.389 57.753 58.200 -0.096 0.000 1.067 90 S CB 0.200 63.279 63.200 -0.201 0.000 0.864 90 S HN 0.476 nan 8.310 nan 0.000 0.494 91 K N 5.223 125.608 120.400 -0.025 0.000 2.601 91 K HA 0.136 4.454 4.320 -0.002 0.000 0.249 91 K C -1.474 175.155 176.600 0.049 0.000 0.966 91 K CA -0.661 55.638 56.287 0.019 0.000 0.827 91 K CB 0.898 33.403 32.500 0.009 0.000 1.178 91 K HN 0.738 nan 8.250 nan 0.000 0.437 92 Y N 6.245 126.534 120.300 -0.020 0.000 2.712 92 Y HA 0.050 4.599 4.550 -0.002 0.000 0.333 92 Y C -1.273 174.625 175.900 -0.003 0.000 1.225 92 Y CA -0.570 57.527 58.100 -0.005 0.000 1.499 92 Y CB 0.914 39.375 38.460 0.002 0.000 1.288 92 Y HN 0.509 nan 8.280 nan 0.000 0.575 93 P HA 0.018 nan 4.420 nan 0.000 0.249 93 P C -0.957 176.122 177.300 -0.368 0.000 1.229 93 P CA 0.546 63.048 63.100 -0.996 0.000 0.788 93 P CB 0.003 31.163 31.700 -0.900 0.000 1.072 94 N N 0.156 118.747 118.700 -0.183 0.000 3.298 94 N HA 0.122 4.860 4.740 -0.002 0.000 0.292 94 N C -0.225 175.256 175.510 -0.048 0.000 1.271 94 N CA -0.345 52.650 53.050 -0.091 0.000 1.184 94 N CB -0.418 38.029 38.487 -0.066 0.000 1.452 94 N HN 0.111 nan 8.380 nan 0.000 0.534 95 c N 1.340 119.930 118.600 -0.015 0.000 2.662 95 c HA 0.551 5.119 4.570 -0.002 0.000 0.420 95 c C 1.019 175.092 174.090 -0.027 0.000 1.314 95 c CA -0.725 55.603 56.329 -0.002 0.000 1.963 95 c CB -0.990 41.626 42.510 0.178 0.000 2.686 95 c HN 0.569 nan 8.230 nan 0.000 0.609 96 A N 2.775 125.455 122.820 -0.234 0.000 2.422 96 A HA 0.839 5.158 4.320 -0.002 0.000 0.302 96 A C -1.471 175.869 177.584 -0.407 0.000 1.041 96 A CA -0.389 51.557 52.037 -0.151 0.000 0.708 96 A CB 0.806 19.750 19.000 -0.093 0.000 1.257 96 A HN 0.785 nan 8.150 nan 0.000 0.414 97 Y N 0.373 120.689 120.300 0.028 0.000 2.545 97 Y HA 0.629 5.178 4.550 -0.002 0.000 0.348 97 Y C 0.095 176.023 175.900 0.046 0.000 1.002 97 Y CA -0.967 57.158 58.100 0.042 0.000 1.039 97 Y CB 2.142 40.636 38.460 0.055 0.000 1.271 97 Y HN 0.635 nan 8.280 nan 0.000 0.467 98 K N 0.956 121.474 120.400 0.198 0.000 2.211 98 K HA 0.434 4.753 4.320 -0.002 0.000 0.275 98 K C -0.989 175.712 176.600 0.168 0.000 1.024 98 K CA -0.207 56.162 56.287 0.137 0.000 0.887 98 K CB 0.824 33.378 32.500 0.090 0.000 1.084 98 K HN 0.631 nan 8.250 nan 0.000 0.463 99 T N 4.083 118.724 114.554 0.146 0.000 2.743 99 T HA 0.316 4.665 4.350 -0.002 0.000 0.293 99 T C -0.751 174.006 174.700 0.095 0.000 0.945 99 T CA -0.311 61.881 62.100 0.154 0.000 1.030 99 T CB 0.738 69.709 68.868 0.170 0.000 0.912 99 T HN 0.574 nan 8.240 nan 0.000 0.483 100 T N 3.917 118.525 114.554 0.090 0.000 2.847 100 T HA 0.366 4.715 4.350 -0.002 0.000 0.291 100 T C -0.402 174.321 174.700 0.038 0.000 0.998 100 T CA -0.713 61.419 62.100 0.055 0.000 0.967 100 T CB 1.644 70.546 68.868 0.058 0.000 0.954 100 T HN 0.462 nan 8.240 nan 0.000 0.441 101 Q N 2.436 122.242 119.800 0.009 0.000 2.235 101 Q HA 0.768 5.107 4.340 -0.002 0.000 0.250 101 Q C -0.927 175.082 176.000 0.015 0.000 0.909 101 Q CA -0.329 55.474 55.803 -0.000 0.000 0.910 101 Q CB 1.045 29.756 28.738 -0.045 0.000 1.223 101 Q HN 0.886 nan 8.270 nan 0.000 0.432 102 A N 3.659 126.495 122.820 0.027 0.000 2.586 102 A HA 0.624 4.942 4.320 -0.002 0.000 0.290 102 A C -1.593 176.009 177.584 0.029 0.000 1.086 102 A CA -0.913 51.141 52.037 0.027 0.000 0.665 102 A CB 1.426 20.448 19.000 0.037 0.000 1.279 102 A HN 0.771 nan 8.150 nan 0.000 0.423 103 N N 1.252 119.963 118.700 0.018 0.000 2.569 103 N HA 0.420 5.159 4.740 -0.002 0.000 0.254 103 N C -1.218 174.282 175.510 -0.016 0.000 1.004 103 N CA -0.178 52.872 53.050 -0.000 0.000 0.904 103 N CB 1.459 39.940 38.487 -0.011 0.000 1.165 103 N HN 0.581 nan 8.380 nan 0.000 0.513 104 K N 0.416 120.806 120.400 -0.017 0.000 2.439 104 K HA 0.424 4.743 4.320 -0.002 0.000 0.260 104 K C -0.706 175.851 176.600 -0.071 0.000 1.032 104 K CA -0.789 55.492 56.287 -0.010 0.000 0.882 104 K CB 2.013 34.560 32.500 0.079 0.000 1.420 104 K HN 0.364 nan 8.250 nan 0.000 0.455 105 H N 1.416 120.513 119.070 0.046 0.000 2.610 105 H HA 0.227 4.781 4.556 -0.003 0.000 0.336 105 H C 0.038 175.377 175.328 0.017 0.000 1.087 105 H CA -0.177 55.888 56.048 0.028 0.000 1.405 105 H CB 0.773 30.541 29.762 0.009 0.000 1.460 105 H HN 0.475 nan 8.280 nan 0.000 0.538 106 I N 0.416 121.045 120.570 0.099 0.000 2.577 106 I HA 0.508 4.676 4.170 -0.002 0.000 0.305 106 I C -0.508 175.520 176.117 -0.147 0.000 0.986 106 I CA -0.845 60.451 61.300 -0.007 0.000 1.189 106 I CB 1.430 39.492 38.000 0.103 0.000 1.355 106 I HN 0.349 nan 8.210 nan 0.000 0.476 107 I N 5.909 126.250 120.570 -0.381 0.000 2.447 107 I HA 0.468 4.637 4.170 -0.002 0.000 0.287 107 I C -0.460 175.351 176.117 -0.511 0.000 1.023 107 I CA -0.877 60.220 61.300 -0.338 0.000 1.083 107 I CB 1.920 39.761 38.000 -0.265 0.000 1.245 107 I HN 0.574 nan 8.210 nan 0.000 0.434 108 V N 2.639 122.371 119.914 -0.303 0.000 3.001 108 V HA 0.949 5.068 4.120 -0.002 0.000 0.314 108 V C -0.153 175.878 176.094 -0.106 0.000 1.099 108 V CA -0.733 61.404 62.300 -0.271 0.000 0.989 108 V CB 1.782 33.456 31.823 -0.249 0.000 1.040 108 V HN 0.731 nan 8.190 nan 0.000 0.434 109 A N 1.488 124.288 122.820 -0.033 0.000 2.305 109 A HA 0.807 5.125 4.320 -0.002 0.000 0.322 109 A C -0.194 177.325 177.584 -0.108 0.000 1.187 109 A CA -0.360 51.688 52.037 0.018 0.000 0.825 109 A CB 0.668 19.739 19.000 0.119 0.000 1.164 109 A HN 1.171 nan 8.150 nan 0.000 0.498 110 c N 1.140 119.639 118.600 -0.168 0.000 2.614 110 c HA 0.872 5.441 4.570 -0.002 0.000 0.320 110 c C 0.043 173.822 174.090 -0.518 0.000 1.200 110 c CA -0.501 55.505 56.329 -0.539 0.000 1.700 110 c CB 1.133 42.991 42.510 -1.086 0.000 2.275 110 c HN 0.964 nan 8.230 nan 0.000 0.492 111 E N 0.003 119.947 120.200 -0.426 0.000 2.430 111 E HA 0.584 4.933 4.350 -0.002 0.000 0.279 111 E C -0.222 176.416 176.600 0.063 0.000 1.003 111 E CA -0.225 56.154 56.400 -0.035 0.000 0.801 111 E CB 2.246 31.949 29.700 0.005 0.000 1.313 111 E HN 1.287 nan 8.360 nan 0.000 0.459 112 G N 1.462 110.375 108.800 0.188 0.000 2.760 112 G HA2 -0.218 3.740 3.960 -0.002 0.000 0.246 112 G HA3 -0.218 3.740 3.960 -0.002 0.000 0.246 112 G C -0.799 174.201 174.900 0.167 0.000 1.359 112 G CA -0.084 45.098 45.100 0.137 0.000 0.861 112 G HN 0.616 nan 8.290 nan 0.000 0.541 113 N N 0.871 119.624 118.700 0.088 0.000 2.519 113 N HA 0.635 5.373 4.740 -0.002 0.000 0.286 113 N C -1.380 174.156 175.510 0.043 0.000 1.079 113 N CA -0.802 52.287 53.050 0.065 0.000 0.878 113 N CB 1.400 39.908 38.487 0.034 0.000 1.375 113 N HN 0.740 nan 8.380 nan 0.000 0.514 114 P HA 0.056 nan 4.420 nan 0.000 0.269 114 P C -1.036 176.326 177.300 0.103 0.000 1.215 114 P CA -0.095 63.040 63.100 0.058 0.000 0.780 114 P CB 0.454 32.173 31.700 0.033 0.000 0.898 115 Y N 2.286 122.552 120.300 -0.057 0.000 2.584 115 Y HA 0.291 4.839 4.550 -0.002 0.000 0.351 115 Y C 0.295 176.131 175.900 -0.106 0.000 1.030 115 Y CA -0.389 57.663 58.100 -0.079 0.000 1.332 115 Y CB -0.354 38.044 38.460 -0.103 0.000 1.148 115 Y HN 0.226 nan 8.280 nan 0.000 0.528 116 V N 4.364 124.141 119.914 -0.227 0.000 3.074 116 V HA 0.743 4.862 4.120 -0.002 0.000 0.314 116 V C -2.932 172.923 176.094 -0.399 0.000 1.117 116 V CA -3.372 58.770 62.300 -0.264 0.000 1.014 116 V CB 2.038 33.780 31.823 -0.136 0.000 1.057 116 V HN 0.469 nan 8.190 nan 0.000 0.438 117 P HA 0.297 nan 4.420 nan 0.000 0.271 117 P C 0.427 177.323 177.300 -0.673 0.000 1.220 117 P CA 0.223 62.874 63.100 -0.749 0.000 0.768 117 P CB 1.074 32.027 31.700 -1.246 0.000 0.848 118 V N -0.109 119.583 119.914 -0.370 0.000 3.451 118 V HA 0.387 4.505 4.120 -0.002 0.000 0.288 118 V C -0.046 176.215 176.094 0.277 0.000 1.502 118 V CA 0.261 62.551 62.300 -0.016 0.000 1.026 118 V CB -0.808 31.019 31.823 0.007 0.000 0.840 118 V HN 0.604 nan 8.190 nan 0.000 0.437 119 H N -0.354 118.784 119.070 0.114 0.000 3.085 119 H HA 0.582 5.136 4.556 -0.002 0.000 0.356 119 H C -2.087 173.363 175.328 0.204 0.000 1.178 119 H CA -0.823 55.363 56.048 0.231 0.000 1.214 119 H CB 1.877 31.689 29.762 0.083 0.000 1.881 119 H HN 0.131 nan 8.280 nan 0.000 0.538 120 F N 4.452 124.057 119.950 -0.576 0.000 2.391 120 F HA 0.244 4.769 4.527 -0.002 0.000 0.359 120 F C 0.384 175.652 175.800 -0.887 0.000 1.122 120 F CA -0.180 57.442 58.000 -0.629 0.000 1.120 120 F CB 1.147 39.554 39.000 -0.988 0.000 1.142 120 F HN 0.802 nan 8.300 nan 0.000 0.483 121 D N 3.472 123.314 120.400 -0.931 0.000 2.269 121 D HA 0.397 5.036 4.640 -0.002 0.000 0.220 121 D C -0.225 175.906 176.300 -0.283 0.000 0.962 121 D CA 1.157 54.887 54.000 -0.451 0.000 0.884 121 D CB 0.492 41.184 40.800 -0.181 0.000 1.023 121 D HN 0.609 nan 8.370 nan 0.000 0.484 122 A N -1.158 121.370 122.820 -0.486 0.000 2.515 122 A HA 0.579 4.897 4.320 -0.002 0.000 0.292 122 A C -1.453 176.032 177.584 -0.166 0.000 1.065 122 A CA -0.260 51.682 52.037 -0.158 0.000 0.641 122 A CB 0.758 19.711 19.000 -0.079 0.000 1.306 122 A HN 0.182 nan 8.150 nan 0.000 0.441 123 S N -0.600 115.145 115.700 0.074 0.000 2.536 123 S HA 0.891 5.359 4.470 -0.002 0.000 0.287 123 S C -0.300 174.352 174.600 0.087 0.000 1.101 123 S CA 0.028 58.300 58.200 0.120 0.000 0.950 123 S CB 1.080 64.425 63.200 0.240 0.000 1.056 123 S HN 2.330 nan 8.310 nan 0.000 0.481 124 V N 0.000 119.975 119.914 0.102 0.000 2.409 124 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 124 V CA 0.000 62.356 62.300 0.093 0.000 1.235 124 V CB 0.000 31.843 31.823 0.033 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556