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 1rnx_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 0.000 176.607 176.600 0.012 0.000 0.988 1 K CA 0.000 56.293 56.287 0.009 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 2.790 122.998 120.200 0.013 0.000 2.338 2 E HA 0.156 4.508 4.350 0.004 0.000 0.272 2 E C -0.401 176.214 176.600 0.025 0.000 1.029 2 E CA -0.012 56.399 56.400 0.017 0.000 0.872 2 E CB 0.830 30.539 29.700 0.015 0.000 1.015 2 E HN 0.340 nan 8.360 nan 0.000 0.417 3 T N 1.176 115.748 114.554 0.029 0.000 2.813 3 T HA 0.246 4.599 4.350 0.004 0.000 0.297 3 T C 1.217 175.946 174.700 0.048 0.000 1.036 3 T CA -0.121 61.999 62.100 0.033 0.000 1.044 3 T CB 1.451 70.338 68.868 0.032 0.000 0.993 3 T HN 0.510 nan 8.240 nan 0.000 0.535 4 A N 1.335 124.185 122.820 0.050 0.000 1.902 4 A HA 0.175 4.498 4.320 0.004 0.000 0.217 4 A C 2.655 180.301 177.584 0.104 0.000 1.181 4 A CA 1.784 53.864 52.037 0.072 0.000 0.623 4 A CB -1.519 17.514 19.000 0.055 0.000 0.818 4 A HN 1.242 nan 8.150 nan 0.000 0.443 5 A N -0.261 122.603 122.820 0.074 0.000 1.898 5 A HA 0.217 4.540 4.320 0.004 0.000 0.216 5 A C 2.478 180.146 177.584 0.139 0.000 1.181 5 A CA 1.910 53.999 52.037 0.087 0.000 0.620 5 A CB -0.918 18.103 19.000 0.034 0.000 0.819 5 A HN 1.018 nan 8.150 nan 0.000 0.442 6 A N -0.248 122.630 122.820 0.096 0.000 1.930 6 A HA -0.124 4.198 4.320 0.004 0.000 0.217 6 A C 2.123 179.758 177.584 0.085 0.000 1.175 6 A CA 1.845 53.932 52.037 0.083 0.000 0.627 6 A CB -0.405 18.625 19.000 0.050 0.000 0.815 6 A HN 0.540 nan 8.150 nan 0.000 0.443 7 K N -1.432 119.020 120.400 0.088 0.000 2.097 7 K HA -0.147 4.175 4.320 0.004 0.000 0.205 7 K C 1.784 178.426 176.600 0.069 0.000 1.050 7 K CA 1.529 57.850 56.287 0.056 0.000 0.938 7 K CB -0.310 32.227 32.500 0.061 0.000 0.718 7 K HN 0.416 nan 8.250 nan 0.000 0.442 8 F N 2.245 122.227 119.950 0.054 0.000 2.134 8 F HA -0.144 4.385 4.527 0.004 0.000 0.299 8 F C 1.793 177.648 175.800 0.093 0.000 1.097 8 F CA 1.699 59.785 58.000 0.142 0.000 1.264 8 F CB 0.015 39.101 39.000 0.145 0.000 1.001 8 F HN 0.118 nan 8.300 nan 0.000 0.479 9 E N -0.005 120.336 120.200 0.236 0.000 2.051 9 E HA -0.269 4.084 4.350 0.004 0.000 0.192 9 E C 2.323 178.903 176.600 -0.033 0.000 0.991 9 E CA 1.363 57.835 56.400 0.121 0.000 0.799 9 E CB -0.323 29.462 29.700 0.142 0.000 0.748 9 E HN 0.376 nan 8.360 nan 0.000 0.449 10 R N 0.976 121.450 120.500 -0.044 0.000 2.083 10 R HA -0.196 4.147 4.340 0.004 0.000 0.237 10 R C 2.196 178.393 176.300 -0.172 0.000 1.137 10 R CA 1.786 57.842 56.100 -0.073 0.000 0.951 10 R CB 0.022 30.289 30.300 -0.055 0.000 0.851 10 R HN 0.217 nan 8.270 nan 0.000 0.434 11 Q N -1.498 118.075 119.800 -0.379 0.000 2.245 11 Q HA -0.093 4.249 4.340 0.004 0.000 0.201 11 Q C 1.075 176.410 176.000 -1.109 0.000 0.955 11 Q CA 0.893 56.259 55.803 -0.727 0.000 0.870 11 Q CB 0.334 28.472 28.738 -1.000 0.000 0.945 11 Q HN 0.605 nan 8.270 nan 0.000 0.461 12 H N -1.835 116.882 119.070 -0.589 0.000 3.170 12 H HA 0.247 4.805 4.556 0.004 0.000 0.264 12 H C 0.111 175.259 175.328 -0.300 0.000 1.113 12 H CA 0.001 55.642 56.048 -0.680 0.000 1.194 12 H CB 0.833 29.971 29.762 -1.038 0.000 1.553 12 H HN 0.101 nan 8.280 nan 0.000 0.538 13 M N 1.530 121.103 119.600 -0.045 0.000 2.157 13 M HA 0.188 4.670 4.480 0.004 0.000 0.354 13 M C -0.371 175.986 176.300 0.095 0.000 1.170 13 M CA -0.223 55.109 55.300 0.052 0.000 1.060 13 M CB 1.409 34.054 32.600 0.076 0.000 1.615 13 M HN -0.024 nan 8.290 nan 0.000 0.460 14 D N 1.252 121.684 120.400 0.052 0.000 2.552 14 D HA 0.295 4.938 4.640 0.004 0.000 0.285 14 D C -0.003 176.355 176.300 0.096 0.000 1.206 14 D CA -0.040 53.991 54.000 0.051 0.000 0.826 14 D CB 0.673 41.495 40.800 0.035 0.000 1.179 14 D HN 0.413 nan 8.370 nan 0.000 0.508 15 S N -0.436 115.316 115.700 0.087 0.000 2.561 15 S HA -0.082 4.391 4.470 0.004 0.000 0.225 15 S C 1.886 176.545 174.600 0.098 0.000 0.977 15 S CA 0.616 58.875 58.200 0.098 0.000 0.926 15 S CB 0.082 63.325 63.200 0.073 0.000 0.769 15 S HN 0.533 nan 8.310 nan 0.000 0.533 16 S N 1.365 117.121 115.700 0.094 0.000 2.522 16 S HA 0.002 4.475 4.470 0.004 0.000 0.227 16 S C 0.909 175.553 174.600 0.074 0.000 0.986 16 S CA 0.343 58.584 58.200 0.069 0.000 0.929 16 S CB -0.441 62.786 63.200 0.046 0.000 0.769 16 S HN 0.528 nan 8.310 nan 0.000 0.529 17 T N -0.780 113.848 114.554 0.124 0.000 2.893 17 T HA 0.608 4.960 4.350 0.004 0.000 0.291 17 T C 0.651 175.352 174.700 0.001 0.000 1.028 17 T CA -0.163 61.964 62.100 0.046 0.000 0.995 17 T CB 1.869 70.749 68.868 0.021 0.000 1.051 17 T HN 0.131 nan 8.240 nan 0.000 0.470 18 S N 0.440 116.075 115.700 -0.107 0.000 2.528 18 S HA 0.577 5.049 4.470 0.004 0.000 0.219 18 S C 0.748 175.148 174.600 -0.334 0.000 0.985 18 S CA -0.000 58.132 58.200 -0.114 0.000 0.914 18 S CB -0.278 62.882 63.200 -0.066 0.000 0.776 18 S HN 1.531 nan 8.310 nan 0.000 0.526 19 A N 0.225 122.684 122.820 -0.602 0.000 2.583 19 A HA 0.745 5.067 4.320 0.004 0.000 0.292 19 A C -0.722 176.403 177.584 -0.765 0.000 1.045 19 A CA -0.487 51.088 52.037 -0.770 0.000 0.672 19 A CB 0.124 18.915 19.000 -0.350 0.000 1.283 19 A HN 0.957 nan 8.150 nan 0.000 0.419 20 A N 1.218 123.578 122.820 -0.767 0.000 2.491 20 A HA 0.493 4.816 4.320 0.004 0.000 0.261 20 A C 1.347 178.736 177.584 -0.325 0.000 1.101 20 A CA 0.501 52.102 52.037 -0.727 0.000 0.772 20 A CB -0.525 18.114 19.000 -0.602 0.000 1.043 20 A HN 1.997 nan 8.150 nan 0.000 0.501 21 S N 2.848 118.421 115.700 -0.213 0.000 2.343 21 S HA -0.032 4.440 4.470 0.004 0.000 0.212 21 S C 1.169 175.748 174.600 -0.036 0.000 1.033 21 S CA 1.035 59.184 58.200 -0.086 0.000 1.004 21 S CB -0.804 62.388 63.200 -0.013 0.000 0.977 21 S HN 1.373 nan 8.310 nan 0.000 0.427 22 S N 0.930 116.641 115.700 0.018 0.000 2.786 22 S HA 0.563 5.035 4.470 0.004 0.000 0.307 22 S C 0.871 175.505 174.600 0.056 0.000 1.121 22 S CA -0.177 58.041 58.200 0.031 0.000 0.975 22 S CB 1.331 64.556 63.200 0.041 0.000 1.220 22 S HN 0.588 nan 8.310 nan 0.000 0.550 23 S N -0.312 115.418 115.700 0.050 0.000 2.607 23 S HA 0.074 4.547 4.470 0.004 0.000 0.224 23 S C 0.843 175.495 174.600 0.087 0.000 0.969 23 S CA 0.093 58.332 58.200 0.065 0.000 0.927 23 S CB -0.731 62.498 63.200 0.048 0.000 0.772 23 S HN 0.678 nan 8.310 nan 0.000 0.533 24 N N 0.126 118.875 118.700 0.081 0.000 2.280 24 N HA 0.106 4.849 4.740 0.004 0.000 0.192 24 N C 0.904 176.459 175.510 0.075 0.000 1.109 24 N CA 0.050 53.142 53.050 0.070 0.000 0.855 24 N CB -0.074 38.436 38.487 0.038 0.000 0.974 24 N HN 0.554 nan 8.380 nan 0.000 0.482 25 Y N 1.403 121.688 120.300 -0.024 0.000 2.081 25 Y HA -0.341 4.212 4.550 0.005 0.000 0.280 25 Y C 2.460 178.309 175.900 -0.085 0.000 1.163 25 Y CA 1.760 59.822 58.100 -0.063 0.000 1.135 25 Y CB -0.475 37.949 38.460 -0.060 0.000 0.970 25 Y HN 0.060 nan 8.280 nan 0.000 0.498 26 c N 0.667 119.335 118.600 0.113 0.000 2.425 26 c HA -0.186 4.386 4.570 0.004 0.000 0.277 26 c C 2.433 176.451 174.090 -0.120 0.000 1.280 26 c CA 1.562 57.877 56.329 -0.023 0.000 1.744 26 c CB -1.731 40.861 42.510 0.136 0.000 1.989 26 c HN 0.670 nan 8.230 nan 0.000 0.491 27 N N 0.180 118.890 118.700 0.016 0.000 2.120 27 N HA -0.182 4.561 4.740 0.004 0.000 0.188 27 N C 1.863 177.335 175.510 -0.063 0.000 1.024 27 N CA 1.135 54.220 53.050 0.059 0.000 0.852 27 N CB -0.163 38.381 38.487 0.095 0.000 1.003 27 N HN 0.643 nan 8.380 nan 0.000 0.424 28 Q N -0.017 119.699 119.800 -0.140 0.000 2.016 28 Q HA -0.039 4.303 4.340 0.004 0.000 0.200 28 Q C 1.968 177.793 176.000 -0.292 0.000 0.978 28 Q CA 1.138 56.827 55.803 -0.191 0.000 0.833 28 Q CB 0.038 28.650 28.738 -0.211 0.000 0.895 28 Q HN 0.357 nan 8.270 nan 0.000 0.427 29 M N -0.346 118.945 119.600 -0.515 0.000 2.200 29 M HA -0.063 4.420 4.480 0.004 0.000 0.265 29 M C 2.026 178.138 176.300 -0.314 0.000 1.066 29 M CA 1.179 56.112 55.300 -0.611 0.000 1.127 29 M CB -0.540 31.275 32.600 -1.308 0.000 1.379 29 M HN 0.315 nan 8.290 nan 0.000 0.420 30 M N -0.163 119.289 119.600 -0.248 0.000 2.213 30 M HA -0.173 4.309 4.480 0.004 0.000 0.263 30 M C 2.048 178.294 176.300 -0.090 0.000 1.062 30 M CA 1.425 56.622 55.300 -0.171 0.000 1.105 30 M CB -1.161 31.160 32.600 -0.464 0.000 1.385 30 M HN 0.284 nan 8.290 nan 0.000 0.417 31 K N 0.314 120.663 120.400 -0.084 0.000 2.021 31 K HA -0.086 4.236 4.320 0.004 0.000 0.205 31 K C 2.066 178.636 176.600 -0.049 0.000 1.047 31 K CA 1.635 57.903 56.287 -0.032 0.000 0.943 31 K CB 0.008 32.495 32.500 -0.022 0.000 0.725 31 K HN 0.310 nan 8.250 nan 0.000 0.439 32 S N 0.220 115.867 115.700 -0.088 0.000 2.507 32 S HA -0.002 4.471 4.470 0.004 0.000 0.235 32 S C 1.505 176.064 174.600 -0.068 0.000 0.988 32 S CA 0.352 58.503 58.200 -0.082 0.000 0.944 32 S CB -0.040 63.093 63.200 -0.112 0.000 0.762 32 S HN 0.214 nan 8.310 nan 0.000 0.526 33 R N 1.337 121.800 120.500 -0.062 0.000 2.359 33 R HA 0.269 4.611 4.340 0.004 0.000 0.231 33 R C -0.105 176.174 176.300 -0.034 0.000 0.913 33 R CA 0.011 56.091 56.100 -0.034 0.000 1.075 33 R CB -0.869 29.442 30.300 0.018 0.000 1.087 33 R HN 0.423 nan 8.270 nan 0.000 0.515 34 N N 0.538 119.220 118.700 -0.029 0.000 2.780 34 N HA -0.171 4.572 4.740 0.004 0.000 0.248 34 N C 0.299 175.796 175.510 -0.021 0.000 1.102 34 N CA 0.517 53.557 53.050 -0.018 0.000 0.697 34 N CB -1.543 36.934 38.487 -0.017 0.000 1.028 34 N HN 0.278 nan 8.380 nan 0.000 0.554 35 L N -0.498 120.709 121.223 -0.026 0.000 2.592 35 L HA 0.099 4.441 4.340 0.004 0.000 0.227 35 L C 1.522 178.403 176.870 0.019 0.000 1.127 35 L CA 1.222 56.042 54.840 -0.033 0.000 0.884 35 L CB 0.111 42.122 42.059 -0.079 0.000 1.065 35 L HN 0.281 nan 8.230 nan 0.000 0.457 36 T N -5.110 109.480 114.554 0.060 0.000 3.252 36 T HA 0.117 4.470 4.350 0.004 0.000 0.286 36 T C 1.172 175.968 174.700 0.160 0.000 1.013 36 T CA -0.427 61.759 62.100 0.143 0.000 0.914 36 T CB 0.499 69.495 68.868 0.214 0.000 1.131 36 T HN 0.057 nan 8.240 nan 0.000 0.529 37 K N 1.739 122.179 120.400 0.068 0.000 1.967 37 K HA -0.091 4.231 4.320 0.004 0.000 0.212 37 K C 1.262 177.868 176.600 0.010 0.000 1.044 37 K CA 1.900 58.226 56.287 0.066 0.000 0.942 37 K CB -0.044 32.468 32.500 0.019 0.000 0.726 37 K HN 0.198 nan 8.250 nan 0.000 0.440 38 D N 0.175 120.498 120.400 -0.129 0.000 2.305 38 D HA -0.004 4.638 4.640 0.004 0.000 0.206 38 D C 0.218 176.060 176.300 -0.765 0.000 0.974 38 D CA 0.603 54.436 54.000 -0.279 0.000 0.871 38 D CB 0.434 41.134 40.800 -0.168 0.000 0.947 38 D HN 0.241 nan 8.370 nan 0.000 0.516 39 R N -1.212 118.902 120.500 -0.644 0.000 2.756 39 R HA 0.415 4.757 4.340 0.004 0.000 0.273 39 R C -1.446 174.739 176.300 -0.192 0.000 1.030 39 R CA -0.728 54.948 56.100 -0.707 0.000 0.887 39 R CB 0.265 30.348 30.300 -0.363 0.000 1.274 39 R HN -0.206 nan 8.270 nan 0.000 0.461 40 c N 1.246 119.836 118.600 -0.017 0.000 2.303 40 c HA 0.452 5.024 4.570 0.004 0.000 0.341 40 c C 0.138 174.302 174.090 0.124 0.000 1.244 40 c CA -0.489 55.927 56.329 0.144 0.000 1.765 40 c CB -0.222 42.356 42.510 0.115 0.000 2.379 40 c HN 0.664 nan 8.230 nan 0.000 0.530 41 K N 5.454 125.954 120.400 0.167 0.000 2.416 41 K HA 0.101 4.423 4.320 0.004 0.000 0.283 41 K C -1.183 175.542 176.600 0.208 0.000 1.037 41 K CA -0.858 55.495 56.287 0.109 0.000 0.995 41 K CB 0.935 33.457 32.500 0.036 0.000 0.938 41 K HN 0.401 nan 8.250 nan 0.000 0.475 42 P HA -0.094 nan 4.420 nan 0.000 0.217 42 P C -0.196 177.211 177.300 0.178 0.000 1.151 42 P CA 0.676 63.853 63.100 0.128 0.000 0.828 42 P CB 0.288 32.024 31.700 0.060 0.000 0.788 43 V N -0.334 119.654 119.914 0.123 0.000 2.760 43 V HA 0.518 4.641 4.120 0.004 0.000 0.309 43 V C -0.794 175.300 176.094 -0.002 0.000 1.077 43 V CA -0.600 61.752 62.300 0.088 0.000 0.910 43 V CB 1.887 33.747 31.823 0.062 0.000 1.008 43 V HN 0.004 nan 8.190 nan 0.000 0.424 44 N N 1.002 119.655 118.700 -0.078 0.000 2.431 44 N HA 0.579 5.321 4.740 0.004 0.000 0.275 44 N C -1.240 174.051 175.510 -0.366 0.000 1.091 44 N CA -0.254 52.640 53.050 -0.260 0.000 0.922 44 N CB 2.391 40.635 38.487 -0.406 0.000 1.666 44 N HN 0.650 nan 8.380 nan 0.000 0.484 45 T N 2.572 116.811 114.554 -0.525 0.000 2.797 45 T HA 0.526 4.878 4.350 0.004 0.000 0.279 45 T C -0.954 173.320 174.700 -0.710 0.000 0.991 45 T CA -0.153 61.591 62.100 -0.594 0.000 0.979 45 T CB 0.232 68.505 68.868 -0.992 0.000 0.943 45 T HN 0.239 nan 8.240 nan 0.000 0.444 46 F N 1.619 121.417 119.950 -0.253 0.000 2.450 46 F HA 0.580 5.109 4.527 0.003 0.000 0.332 46 F C 0.061 175.643 175.800 -0.363 0.000 1.093 46 F CA -0.977 56.863 58.000 -0.267 0.000 1.003 46 F CB 1.468 40.379 39.000 -0.147 0.000 1.151 46 F HN 0.172 nan 8.300 nan 0.000 0.474 47 V N 3.280 123.101 119.914 -0.155 0.000 2.398 47 V HA 0.230 4.352 4.120 0.004 0.000 0.286 47 V C -0.113 175.846 176.094 -0.226 0.000 1.026 47 V CA -0.812 61.415 62.300 -0.121 0.000 0.868 47 V CB 1.082 32.940 31.823 0.059 0.000 0.982 47 V HN 0.653 nan 8.190 nan 0.000 0.443 48 H N 4.061 123.178 119.070 0.077 0.000 2.498 48 H HA 0.464 5.022 4.556 0.004 0.000 0.239 48 H C -0.237 175.119 175.328 0.047 0.000 1.586 48 H CA -0.178 55.901 56.048 0.051 0.000 1.164 48 H CB 0.343 30.106 29.762 0.001 0.000 1.597 48 H HN 0.626 nan 8.280 nan 0.000 0.516 49 E N 0.675 120.943 120.200 0.113 0.000 2.433 49 E HA 0.214 4.566 4.350 0.004 0.000 0.273 49 E C 0.008 176.658 176.600 0.083 0.000 0.950 49 E CA -0.775 55.682 56.400 0.094 0.000 0.796 49 E CB 1.930 31.681 29.700 0.085 0.000 1.330 49 E HN 0.335 nan 8.360 nan 0.000 0.455 50 S N 0.092 115.833 115.700 0.070 0.000 2.584 50 S HA 0.043 4.515 4.470 0.004 0.000 0.270 50 S C 1.173 175.816 174.600 0.070 0.000 1.346 50 S CA -0.507 57.731 58.200 0.063 0.000 1.018 50 S CB 0.603 63.833 63.200 0.050 0.000 0.899 50 S HN 0.526 nan 8.310 nan 0.000 0.542 51 L N 2.247 123.512 121.223 0.071 0.000 2.046 51 L HA 0.056 4.399 4.340 0.004 0.000 0.208 51 L C 2.596 179.500 176.870 0.056 0.000 1.077 51 L CA 2.366 57.254 54.840 0.080 0.000 0.747 51 L CB -1.602 40.503 42.059 0.075 0.000 0.896 51 L HN 0.952 nan 8.230 nan 0.000 0.432 52 A N -0.837 122.008 122.820 0.041 0.000 1.908 52 A HA -0.241 4.081 4.320 0.004 0.000 0.218 52 A C 1.994 179.591 177.584 0.022 0.000 1.181 52 A CA 1.996 54.049 52.037 0.026 0.000 0.627 52 A CB -0.852 18.163 19.000 0.024 0.000 0.818 52 A HN 0.528 nan 8.150 nan 0.000 0.445 53 D N -0.634 119.786 120.400 0.033 0.000 2.178 53 D HA -0.060 4.582 4.640 0.004 0.000 0.202 53 D C 1.995 178.310 176.300 0.025 0.000 0.974 53 D CA 1.161 55.179 54.000 0.031 0.000 0.841 53 D CB -0.190 40.636 40.800 0.044 0.000 0.953 53 D HN 0.228 nan 8.370 nan 0.000 0.478 54 V N 0.566 120.507 119.914 0.045 0.000 2.379 54 V HA -0.198 3.925 4.120 0.004 0.000 0.245 54 V C 2.359 178.437 176.094 -0.026 0.000 1.044 54 V CA 1.370 63.700 62.300 0.049 0.000 1.036 54 V CB -0.435 31.476 31.823 0.147 0.000 0.664 54 V HN 0.174 nan 8.190 nan 0.000 0.453 55 Q N 0.039 119.820 119.800 -0.031 0.000 2.124 55 Q HA -0.163 4.180 4.340 0.004 0.000 0.202 55 Q C 2.350 178.288 176.000 -0.103 0.000 0.977 55 Q CA 1.657 57.407 55.803 -0.088 0.000 0.850 55 Q CB -0.419 28.287 28.738 -0.053 0.000 0.901 55 Q HN 0.666 nan 8.270 nan 0.000 0.429 56 A N 0.340 123.121 122.820 -0.066 0.000 2.070 56 A HA -0.121 4.201 4.320 0.004 0.000 0.220 56 A C 2.211 179.721 177.584 -0.123 0.000 1.159 56 A CA 0.989 52.984 52.037 -0.070 0.000 0.656 56 A CB -0.464 18.520 19.000 -0.027 0.000 0.800 56 A HN 0.220 nan 8.150 nan 0.000 0.453 57 V N -1.024 118.807 119.914 -0.138 0.000 2.594 57 V HA -0.294 3.829 4.120 0.004 0.000 0.253 57 V C 2.278 178.213 176.094 -0.265 0.000 1.069 57 V CA 1.762 63.958 62.300 -0.173 0.000 1.082 57 V CB -1.101 30.650 31.823 -0.120 0.000 0.680 57 V HN 0.710 nan 8.190 nan 0.000 0.469 58 c N 0.822 119.206 118.600 -0.360 0.000 2.485 58 c HA -0.019 4.553 4.570 0.004 0.000 0.283 58 c C 2.357 176.009 174.090 -0.730 0.000 1.478 58 c CA 1.088 56.999 56.329 -0.696 0.000 1.741 58 c CB -1.661 40.546 42.510 -0.505 0.000 1.675 58 c HN 0.735 nan 8.230 nan 0.000 0.573 59 S N -1.726 113.754 115.700 -0.367 0.000 2.749 59 S HA 0.237 4.710 4.470 0.004 0.000 0.246 59 S C 0.233 174.772 174.600 -0.102 0.000 1.023 59 S CA -0.430 57.657 58.200 -0.189 0.000 1.012 59 S CB 0.038 63.188 63.200 -0.084 0.000 0.942 59 S HN 0.688 nan 8.310 nan 0.000 0.531 60 Q N 1.048 120.738 119.800 -0.182 0.000 2.997 60 Q HA 0.441 4.783 4.340 0.004 0.000 0.195 60 Q C -0.620 175.335 176.000 -0.076 0.000 1.138 60 Q CA -0.920 54.645 55.803 -0.397 0.000 0.552 60 Q CB 0.143 28.347 28.738 -0.889 0.000 4.881 60 Q HN 0.138 nan 8.270 nan 0.000 0.330 61 K N 2.264 122.560 120.400 -0.173 0.000 2.363 61 K HA 0.017 4.339 4.320 0.004 0.000 0.289 61 K C -0.539 176.076 176.600 0.025 0.000 1.063 61 K CA 0.289 56.620 56.287 0.073 0.000 0.967 61 K CB -0.198 32.358 32.500 0.093 0.000 0.987 61 K HN 0.383 nan 8.250 nan 0.000 0.473 62 N N 4.042 122.732 118.700 -0.016 0.000 2.452 62 N HA 0.158 4.901 4.740 0.004 0.000 0.266 62 N C -0.677 174.685 175.510 -0.247 0.000 1.175 62 N CA -0.311 52.538 53.050 -0.334 0.000 0.945 62 N CB 0.487 38.846 38.487 -0.213 0.000 1.063 62 N HN 0.346 nan 8.380 nan 0.000 0.472 63 V N 0.404 120.133 119.914 -0.308 0.000 3.160 63 V HA 0.830 4.953 4.120 0.004 0.000 0.310 63 V C -0.126 175.860 176.094 -0.180 0.000 1.181 63 V CA -1.239 60.950 62.300 -0.184 0.000 1.047 63 V CB 0.950 32.691 31.823 -0.137 0.000 1.068 63 V HN 0.657 nan 8.190 nan 0.000 0.441 64 A N 0.068 122.819 122.820 -0.115 0.000 2.340 64 A HA 0.642 4.964 4.320 0.004 0.000 0.268 64 A C 0.277 177.816 177.584 -0.076 0.000 1.100 64 A CA -0.187 51.796 52.037 -0.090 0.000 0.803 64 A CB 0.138 19.103 19.000 -0.059 0.000 1.043 64 A HN 1.142 nan 8.150 nan 0.000 0.488 65 c N 1.111 119.678 118.600 -0.056 0.000 2.443 65 c HA 0.278 4.850 4.570 0.004 0.000 0.369 65 c C 1.988 176.074 174.090 -0.006 0.000 1.241 65 c CA -0.642 55.676 56.329 -0.020 0.000 2.413 65 c CB 0.640 43.154 42.510 0.006 0.000 2.451 65 c HN 1.009 nan 8.230 nan 0.000 0.595 66 K N 1.546 121.957 120.400 0.019 0.000 2.211 66 K HA -0.169 4.153 4.320 0.004 0.000 0.204 66 K C 1.368 177.973 176.600 0.009 0.000 1.047 66 K CA 1.831 58.129 56.287 0.017 0.000 0.935 66 K CB -0.236 32.286 32.500 0.037 0.000 0.728 66 K HN 0.781 nan 8.250 nan 0.000 0.452 67 N N -0.428 118.274 118.700 0.005 0.000 2.461 67 N HA -0.031 4.711 4.740 0.004 0.000 0.188 67 N C 1.022 176.521 175.510 -0.019 0.000 1.134 67 N CA 1.079 54.122 53.050 -0.012 0.000 0.878 67 N CB 0.435 38.902 38.487 -0.034 0.000 0.972 67 N HN 0.231 nan 8.380 nan 0.000 0.456 68 G N -1.062 107.726 108.800 -0.019 0.000 2.213 68 G HA2 -0.301 3.661 3.960 0.004 0.000 0.236 68 G HA3 -0.301 3.661 3.960 0.004 0.000 0.236 68 G C -0.136 174.747 174.900 -0.029 0.000 0.991 68 G CA 0.141 45.227 45.100 -0.023 0.000 0.629 68 G HN 0.501 nan 8.290 nan 0.000 0.517 69 Q N 0.244 120.025 119.800 -0.032 0.000 2.443 69 Q HA 0.486 4.828 4.340 0.004 0.000 0.232 69 Q C 1.302 177.275 176.000 -0.044 0.000 1.026 69 Q CA 0.814 56.597 55.803 -0.033 0.000 0.924 69 Q CB 0.535 29.252 28.738 -0.035 0.000 1.256 69 Q HN 0.479 nan 8.270 nan 0.000 0.519 70 T N -2.557 111.971 114.554 -0.043 0.000 3.266 70 T HA 0.153 4.505 4.350 0.004 0.000 0.278 70 T C -0.003 174.638 174.700 -0.098 0.000 1.010 70 T CA -0.406 61.650 62.100 -0.075 0.000 0.909 70 T CB -0.779 68.054 68.868 -0.059 0.000 1.122 70 T HN 0.716 nan 8.240 nan 0.000 0.536 71 N N -0.259 118.405 118.700 -0.060 0.000 2.380 71 N HA 0.325 5.068 4.740 0.004 0.000 0.255 71 N C -0.300 175.165 175.510 -0.075 0.000 1.158 71 N CA -0.635 52.422 53.050 0.012 0.000 0.878 71 N CB 0.019 38.587 38.487 0.136 0.000 1.138 71 N HN 0.178 nan 8.380 nan 0.000 0.509 72 c N 0.688 119.121 118.600 -0.278 0.000 2.370 72 c HA 0.477 5.049 4.570 0.004 0.000 0.354 72 c C -0.826 172.906 174.090 -0.596 0.000 1.218 72 c CA -0.270 55.909 56.329 -0.251 0.000 2.154 72 c CB -0.535 41.887 42.510 -0.147 0.000 2.391 72 c HN 0.435 nan 8.230 nan 0.000 0.540 73 Y N 1.015 121.246 120.300 -0.115 0.000 2.421 73 Y HA 0.458 5.010 4.550 0.004 0.000 0.339 73 Y C -0.029 175.778 175.900 -0.155 0.000 0.996 73 Y CA -0.446 57.580 58.100 -0.124 0.000 1.046 73 Y CB 1.171 39.548 38.460 -0.138 0.000 1.226 73 Y HN 0.609 nan 8.280 nan 0.000 0.445 74 Q N 2.328 122.107 119.800 -0.034 0.000 2.290 74 Q HA 0.489 4.831 4.340 0.004 0.000 0.259 74 Q C -0.493 175.462 176.000 -0.074 0.000 0.941 74 Q CA -0.804 54.963 55.803 -0.059 0.000 0.912 74 Q CB 1.141 29.837 28.738 -0.070 0.000 1.244 74 Q HN 0.802 nan 8.270 nan 0.000 0.441 75 S N 3.139 118.825 115.700 -0.024 0.000 2.572 75 S HA 0.038 4.510 4.470 0.004 0.000 0.279 75 S C 0.374 175.050 174.600 0.127 0.000 1.341 75 S CA -0.323 57.861 58.200 -0.026 0.000 1.043 75 S CB 0.365 63.589 63.200 0.040 0.000 0.887 75 S HN 0.664 nan 8.310 nan 0.000 0.516 76 Y N 1.932 122.316 120.300 0.140 0.000 2.263 76 Y HA 0.047 4.600 4.550 0.004 0.000 0.292 76 Y C 1.880 177.916 175.900 0.226 0.000 1.130 76 Y CA 0.692 58.878 58.100 0.144 0.000 1.179 76 Y CB -0.871 37.639 38.460 0.085 0.000 0.998 76 Y HN 0.881 nan 8.280 nan 0.000 0.532 77 S N -1.007 114.872 115.700 0.299 0.000 2.739 77 S HA 0.535 5.007 4.470 0.004 0.000 0.306 77 S C 0.118 174.663 174.600 -0.091 0.000 1.115 77 S CA -0.518 57.762 58.200 0.134 0.000 0.985 77 S CB 1.657 64.909 63.200 0.086 0.000 1.133 77 S HN 0.212 nan 8.310 nan 0.000 0.541 78 T N -0.678 113.715 114.554 -0.268 0.000 2.882 78 T HA 0.629 4.981 4.350 0.004 0.000 0.287 78 T C -0.090 174.543 174.700 -0.112 0.000 1.014 78 T CA -0.661 61.227 62.100 -0.353 0.000 1.049 78 T CB 0.059 68.740 68.868 -0.312 0.000 1.001 78 T HN 0.679 nan 8.240 nan 0.000 0.525 79 M N 1.256 120.822 119.600 -0.057 0.000 2.619 79 M HA 0.394 4.876 4.480 0.004 0.000 0.297 79 M C -0.042 176.285 176.300 0.044 0.000 1.229 79 M CA -0.932 54.378 55.300 0.017 0.000 0.860 79 M CB 2.653 35.285 32.600 0.053 0.000 1.741 79 M HN 0.741 nan 8.290 nan 0.000 0.462 80 S N 2.660 118.405 115.700 0.075 0.000 2.481 80 S HA 0.607 5.079 4.470 0.004 0.000 0.276 80 S C -0.700 174.020 174.600 0.199 0.000 1.247 80 S CA -0.559 57.706 58.200 0.110 0.000 1.053 80 S CB -0.320 62.944 63.200 0.107 0.000 0.925 80 S HN 0.531 nan 8.310 nan 0.000 0.491 81 I N 1.762 122.441 120.570 0.181 0.000 3.074 81 I HA 0.724 4.896 4.170 0.004 0.000 0.310 81 I C -0.915 175.303 176.117 0.168 0.000 1.153 81 I CA -0.754 60.644 61.300 0.163 0.000 0.993 81 I CB 2.495 40.554 38.000 0.099 0.000 1.237 81 I HN 0.344 nan 8.210 nan 0.000 0.443 82 T N 1.869 116.512 114.554 0.147 0.000 2.840 82 T HA 0.318 4.671 4.350 0.004 0.000 0.287 82 T C -1.184 173.595 174.700 0.132 0.000 0.991 82 T CA -0.187 62.005 62.100 0.154 0.000 0.964 82 T CB 1.103 70.087 68.868 0.193 0.000 0.954 82 T HN 0.780 nan 8.240 nan 0.000 0.438 83 D N 1.678 122.135 120.400 0.094 0.000 2.249 83 D HA 0.418 5.061 4.640 0.004 0.000 0.246 83 D C -0.692 175.680 176.300 0.121 0.000 1.114 83 D CA -0.310 53.729 54.000 0.066 0.000 0.854 83 D CB 0.540 41.376 40.800 0.059 0.000 1.132 83 D HN 0.470 nan 8.370 nan 0.000 0.461 84 c N 4.542 123.211 118.600 0.114 0.000 2.319 84 c HA 0.681 5.254 4.570 0.004 0.000 0.323 84 c C -0.053 174.169 174.090 0.220 0.000 1.277 84 c CA -0.770 55.658 56.329 0.164 0.000 1.517 84 c CB 0.168 42.721 42.510 0.070 0.000 2.206 84 c HN 0.651 nan 8.230 nan 0.000 0.486 85 R N 1.794 122.489 120.500 0.325 0.000 2.564 85 R HA 0.314 4.656 4.340 0.004 0.000 0.284 85 R C -0.607 175.818 176.300 0.208 0.000 1.031 85 R CA -0.353 55.905 56.100 0.263 0.000 0.904 85 R CB 1.184 31.565 30.300 0.135 0.000 1.199 85 R HN 0.810 nan 8.270 nan 0.000 0.443 86 E N 1.575 121.788 120.200 0.022 0.000 2.413 86 E HA -0.002 4.351 4.350 0.004 0.000 0.263 86 E C -0.081 176.442 176.600 -0.129 0.000 1.015 86 E CA 0.480 56.696 56.400 -0.307 0.000 0.916 86 E CB 0.830 30.360 29.700 -0.283 0.000 0.947 86 E HN 0.602 nan 8.360 nan 0.000 0.440 87 T N -0.366 114.102 114.554 -0.143 0.000 2.847 87 T HA 0.238 4.590 4.350 0.004 0.000 0.279 87 T C 1.364 176.028 174.700 -0.060 0.000 0.984 87 T CA -0.433 61.630 62.100 -0.063 0.000 0.988 87 T CB 1.446 70.288 68.868 -0.043 0.000 1.040 87 T HN 0.498 nan 8.240 nan 0.000 0.528 88 G N 0.339 109.120 108.800 -0.032 0.000 2.462 88 G HA2 -0.125 3.837 3.960 0.004 0.000 0.220 88 G HA3 -0.125 3.837 3.960 0.004 0.000 0.220 88 G C 1.144 176.025 174.900 -0.031 0.000 1.121 88 G CA 0.674 45.759 45.100 -0.025 0.000 0.758 88 G HN 0.955 nan 8.290 nan 0.000 0.559 89 S N -0.471 115.207 115.700 -0.036 0.000 2.552 89 S HA 0.488 4.961 4.470 0.004 0.000 0.246 89 S C 0.371 174.940 174.600 -0.051 0.000 1.019 89 S CA -0.192 57.987 58.200 -0.035 0.000 1.045 89 S CB 0.595 63.779 63.200 -0.026 0.000 0.784 89 S HN 0.188 nan 8.310 nan 0.000 0.453 90 S N 2.421 118.076 115.700 -0.075 0.000 2.541 90 S HA 0.619 5.092 4.470 0.004 0.000 0.283 90 S C -0.889 173.677 174.600 -0.057 0.000 1.196 90 S CA -0.652 57.487 58.200 -0.101 0.000 1.062 90 S CB 0.337 63.414 63.200 -0.204 0.000 1.009 90 S HN 0.501 nan 8.310 nan 0.000 0.502 91 K N 3.568 123.947 120.400 -0.035 0.000 2.619 91 K HA 0.142 4.465 4.320 0.004 0.000 0.251 91 K C -1.455 175.163 176.600 0.029 0.000 0.987 91 K CA -0.696 55.594 56.287 0.004 0.000 0.844 91 K CB 0.170 32.664 32.500 -0.010 0.000 1.237 91 K HN 0.647 nan 8.250 nan 0.000 0.447 92 Y N 5.422 125.707 120.300 -0.025 0.000 2.810 92 Y HA -0.011 4.539 4.550 -0.000 0.000 0.332 92 Y C -1.134 174.761 175.900 -0.007 0.000 1.243 92 Y CA -0.533 57.561 58.100 -0.009 0.000 1.537 92 Y CB 0.676 39.135 38.460 -0.002 0.000 1.265 92 Y HN 0.518 nan 8.280 nan 0.000 0.572 93 P HA 0.136 nan 4.420 nan 0.000 0.263 93 P C -1.182 175.950 177.300 -0.280 0.000 1.448 93 P CA 0.153 62.698 63.100 -0.926 0.000 0.983 93 P CB 0.004 31.067 31.700 -1.062 0.000 1.481 94 N N 0.150 118.760 118.700 -0.149 0.000 3.105 94 N HA 0.168 4.911 4.740 0.004 0.000 0.256 94 N C -0.482 175.010 175.510 -0.028 0.000 1.174 94 N CA -0.366 52.643 53.050 -0.068 0.000 1.030 94 N CB -0.056 38.392 38.487 -0.065 0.000 1.305 94 N HN 0.069 nan 8.380 nan 0.000 0.509 95 c N 1.717 120.329 118.600 0.021 0.000 2.632 95 c HA 0.585 5.158 4.570 0.004 0.000 0.415 95 c C 0.947 175.001 174.090 -0.059 0.000 1.332 95 c CA -0.640 55.686 56.329 -0.004 0.000 1.874 95 c CB -1.206 41.409 42.510 0.175 0.000 2.596 95 c HN 0.611 nan 8.230 nan 0.000 0.590 96 A N 3.563 126.235 122.820 -0.245 0.000 2.374 96 A HA 0.801 5.124 4.320 0.004 0.000 0.305 96 A C -1.379 176.003 177.584 -0.338 0.000 1.053 96 A CA -0.358 51.593 52.037 -0.145 0.000 0.726 96 A CB 0.683 19.632 19.000 -0.086 0.000 1.229 96 A HN 0.800 nan 8.150 nan 0.000 0.431 97 Y N 0.695 121.016 120.300 0.036 0.000 2.499 97 Y HA 0.535 5.087 4.550 0.004 0.000 0.347 97 Y C 0.320 176.250 175.900 0.050 0.000 0.987 97 Y CA -0.613 57.515 58.100 0.047 0.000 1.044 97 Y CB 2.221 40.718 38.460 0.061 0.000 1.245 97 Y HN 0.686 nan 8.280 nan 0.000 0.461 98 K N 1.443 121.965 120.400 0.204 0.000 2.211 98 K HA 0.424 4.746 4.320 0.004 0.000 0.275 98 K C -1.045 175.655 176.600 0.167 0.000 1.024 98 K CA -0.294 56.078 56.287 0.141 0.000 0.887 98 K CB 0.739 33.296 32.500 0.094 0.000 1.084 98 K HN 0.699 nan 8.250 nan 0.000 0.463 99 T N 3.202 117.841 114.554 0.142 0.000 2.749 99 T HA 0.238 4.590 4.350 0.004 0.000 0.287 99 T C -0.866 173.889 174.700 0.091 0.000 0.970 99 T CA -0.360 61.826 62.100 0.143 0.000 0.980 99 T CB 1.239 70.195 68.868 0.147 0.000 0.924 99 T HN 0.532 nan 8.240 nan 0.000 0.456 100 T N 3.704 118.309 114.554 0.086 0.000 2.892 100 T HA 0.328 4.680 4.350 0.004 0.000 0.311 100 T C -0.361 174.363 174.700 0.040 0.000 1.033 100 T CA -0.755 61.377 62.100 0.054 0.000 0.991 100 T CB 1.435 70.337 68.868 0.056 0.000 0.981 100 T HN 0.435 nan 8.240 nan 0.000 0.457 101 Q N 2.529 122.333 119.800 0.007 0.000 2.288 101 Q HA 0.720 5.063 4.340 0.004 0.000 0.254 101 Q C -0.773 175.229 176.000 0.003 0.000 0.932 101 Q CA -0.171 55.622 55.803 -0.016 0.000 0.902 101 Q CB 0.789 29.483 28.738 -0.074 0.000 1.203 101 Q HN 0.899 nan 8.270 nan 0.000 0.415 102 A N 3.831 126.661 122.820 0.018 0.000 2.599 102 A HA 0.657 4.979 4.320 0.004 0.000 0.290 102 A C -1.484 176.116 177.584 0.027 0.000 1.101 102 A CA -0.903 51.147 52.037 0.022 0.000 0.674 102 A CB 1.458 20.480 19.000 0.037 0.000 1.277 102 A HN 0.757 nan 8.150 nan 0.000 0.419 103 N N 0.569 119.277 118.700 0.015 0.000 2.569 103 N HA 0.491 5.234 4.740 0.004 0.000 0.254 103 N C -0.803 174.694 175.510 -0.020 0.000 1.004 103 N CA -0.391 52.658 53.050 -0.001 0.000 0.904 103 N CB 0.860 39.338 38.487 -0.014 0.000 1.165 103 N HN 0.670 nan 8.380 nan 0.000 0.513 104 K N 0.256 120.644 120.400 -0.020 0.000 2.533 104 K HA 0.398 4.720 4.320 0.004 0.000 0.284 104 K C -1.178 175.372 176.600 -0.083 0.000 1.025 104 K CA -0.771 55.483 56.287 -0.054 0.000 0.900 104 K CB 1.108 33.638 32.500 0.050 0.000 1.519 104 K HN 0.259 nan 8.250 nan 0.000 0.432 105 H N 0.635 119.733 119.070 0.046 0.000 2.707 105 H HA 0.302 4.861 4.556 0.004 0.000 0.359 105 H C 0.106 175.440 175.328 0.010 0.000 1.113 105 H CA 0.011 56.077 56.048 0.029 0.000 1.422 105 H CB 0.516 30.289 29.762 0.017 0.000 1.443 105 H HN 0.506 nan 8.280 nan 0.000 0.591 106 I N -0.049 120.571 120.570 0.084 0.000 2.648 106 I HA 0.540 4.713 4.170 0.004 0.000 0.304 106 I C -0.783 175.228 176.117 -0.177 0.000 1.009 106 I CA -0.946 60.313 61.300 -0.068 0.000 1.114 106 I CB 1.664 39.641 38.000 -0.038 0.000 1.293 106 I HN 0.374 nan 8.210 nan 0.000 0.449 107 I N 5.681 126.023 120.570 -0.380 0.000 2.418 107 I HA 0.501 4.673 4.170 0.004 0.000 0.287 107 I C -0.426 175.416 176.117 -0.459 0.000 1.008 107 I CA -0.808 60.306 61.300 -0.311 0.000 1.104 107 I CB 1.927 39.790 38.000 -0.229 0.000 1.264 107 I HN 0.557 nan 8.210 nan 0.000 0.438 108 V N 2.724 122.468 119.914 -0.283 0.000 2.914 108 V HA 0.940 5.062 4.120 0.004 0.000 0.314 108 V C -0.093 175.938 176.094 -0.104 0.000 1.084 108 V CA -0.835 61.302 62.300 -0.273 0.000 0.963 108 V CB 1.704 33.363 31.823 -0.273 0.000 1.025 108 V HN 0.720 nan 8.190 nan 0.000 0.432 109 A N 1.680 124.479 122.820 -0.035 0.000 2.309 109 A HA 0.779 5.101 4.320 0.004 0.000 0.298 109 A C -0.097 177.421 177.584 -0.109 0.000 1.165 109 A CA -0.300 51.760 52.037 0.039 0.000 0.821 109 A CB 0.450 19.553 19.000 0.171 0.000 1.102 109 A HN 1.171 nan 8.150 nan 0.000 0.500 110 c N 1.119 119.617 118.600 -0.170 0.000 2.614 110 c HA 0.890 5.463 4.570 0.004 0.000 0.320 110 c C 0.055 173.808 174.090 -0.561 0.000 1.200 110 c CA -0.461 55.538 56.329 -0.550 0.000 1.700 110 c CB 1.166 43.019 42.510 -1.095 0.000 2.275 110 c HN 0.989 nan 8.230 nan 0.000 0.492 111 E N -0.168 119.729 120.200 -0.505 0.000 2.416 111 E HA 0.554 4.906 4.350 0.004 0.000 0.280 111 E C -0.184 176.436 176.600 0.033 0.000 1.055 111 E CA -0.118 56.223 56.400 -0.097 0.000 0.825 111 E CB 2.065 31.756 29.700 -0.014 0.000 1.312 111 E HN 1.323 nan 8.360 nan 0.000 0.452 112 G N 1.649 110.554 108.800 0.174 0.000 2.693 112 G HA2 -0.225 3.738 3.960 0.004 0.000 0.226 112 G HA3 -0.225 3.738 3.960 0.004 0.000 0.226 112 G C -0.762 174.231 174.900 0.154 0.000 1.354 112 G CA -0.245 44.933 45.100 0.131 0.000 0.873 112 G HN 0.457 nan 8.290 nan 0.000 0.562 113 N N 1.386 120.134 118.700 0.080 0.000 2.549 113 N HA 0.473 5.216 4.740 0.004 0.000 0.281 113 N C -1.923 173.610 175.510 0.038 0.000 1.084 113 N CA -0.756 52.328 53.050 0.057 0.000 0.862 113 N CB 1.437 39.942 38.487 0.030 0.000 1.333 113 N HN 0.731 nan 8.380 nan 0.000 0.523 114 P HA 0.152 nan 4.420 nan 0.000 0.274 114 P C -0.865 176.490 177.300 0.093 0.000 1.237 114 P CA -0.217 62.914 63.100 0.052 0.000 0.793 114 P CB 0.861 32.577 31.700 0.027 0.000 0.977 115 Y N 2.137 122.398 120.300 -0.065 0.000 2.585 115 Y HA 0.329 4.881 4.550 0.004 0.000 0.354 115 Y C 0.168 175.993 175.900 -0.124 0.000 1.024 115 Y CA -0.267 57.780 58.100 -0.089 0.000 1.321 115 Y CB -0.299 38.098 38.460 -0.104 0.000 1.151 115 Y HN 0.221 nan 8.280 nan 0.000 0.525 116 V N 3.844 123.621 119.914 -0.230 0.000 3.141 116 V HA 0.739 4.862 4.120 0.004 0.000 0.312 116 V C -2.892 172.952 176.094 -0.416 0.000 1.157 116 V CA -3.440 58.693 62.300 -0.279 0.000 1.041 116 V CB 1.890 33.619 31.823 -0.155 0.000 1.071 116 V HN 0.455 nan 8.190 nan 0.000 0.441 117 P HA 0.259 nan 4.420 nan 0.000 0.267 117 P C 0.439 177.300 177.300 -0.732 0.000 1.205 117 P CA 0.305 62.926 63.100 -0.798 0.000 0.765 117 P CB 0.871 31.807 31.700 -1.272 0.000 0.828 118 V N -0.145 119.534 119.914 -0.392 0.000 3.451 118 V HA 0.378 4.501 4.120 0.004 0.000 0.288 118 V C 0.011 176.264 176.094 0.265 0.000 1.502 118 V CA 0.216 62.495 62.300 -0.035 0.000 1.026 118 V CB -0.810 31.010 31.823 -0.005 0.000 0.840 118 V HN 0.609 nan 8.190 nan 0.000 0.437 119 H N -0.386 118.750 119.070 0.109 0.000 3.085 119 H HA 0.576 5.134 4.556 0.004 0.000 0.356 119 H C -2.096 173.378 175.328 0.242 0.000 1.178 119 H CA -0.927 55.270 56.048 0.249 0.000 1.214 119 H CB 1.805 31.625 29.762 0.097 0.000 1.881 119 H HN 0.097 nan 8.280 nan 0.000 0.538 120 F N 4.604 124.269 119.950 -0.476 0.000 2.371 120 F HA 0.228 4.758 4.527 0.004 0.000 0.363 120 F C 0.534 175.881 175.800 -0.755 0.000 1.122 120 F CA -0.179 57.495 58.000 -0.542 0.000 1.129 120 F CB 0.926 39.414 39.000 -0.853 0.000 1.173 120 F HN 0.819 nan 8.300 nan 0.000 0.489 121 D N 3.542 123.476 120.400 -0.777 0.000 2.197 121 D HA 0.354 4.997 4.640 0.004 0.000 0.212 121 D C -0.011 176.173 176.300 -0.193 0.000 0.963 121 D CA 1.285 55.050 54.000 -0.391 0.000 0.864 121 D CB 0.421 41.111 40.800 -0.185 0.000 1.009 121 D HN 0.598 nan 8.370 nan 0.000 0.479 122 A N -1.315 121.303 122.820 -0.336 0.000 2.456 122 A HA 0.572 4.895 4.320 0.004 0.000 0.294 122 A C -1.410 176.115 177.584 -0.098 0.000 1.057 122 A CA -0.236 51.762 52.037 -0.064 0.000 0.623 122 A CB 0.596 19.574 19.000 -0.036 0.000 1.338 122 A HN 0.200 nan 8.150 nan 0.000 0.464 123 S N -0.875 114.874 115.700 0.082 0.000 2.570 123 S HA 0.895 5.368 4.470 0.004 0.000 0.286 123 S C -0.648 174.003 174.600 0.085 0.000 1.099 123 S CA -0.432 57.829 58.200 0.102 0.000 0.913 123 S CB 1.433 64.755 63.200 0.204 0.000 1.085 123 S HN 1.647 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.980 119.914 0.110 0.000 2.409 124 V HA 0.000 4.122 4.120 0.004 0.000 0.244 124 V CA 0.000 62.370 62.300 0.116 0.000 1.235 124 V CB 0.000 31.869 31.823 0.076 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556