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 1wbu_1_B 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 0.000 176.610 176.600 0.016 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 2.888 123.098 120.200 0.017 0.000 2.480 2 E HA -0.020 4.326 4.350 -0.007 0.000 0.258 2 E C -0.108 176.504 176.600 0.021 0.000 0.984 2 E CA 0.253 56.664 56.400 0.018 0.000 0.930 2 E CB 0.580 30.291 29.700 0.018 0.000 0.936 2 E HN 0.553 nan 8.360 nan 0.000 0.466 3 T N 1.639 116.205 114.554 0.019 0.000 2.855 3 T HA 0.178 4.524 4.350 -0.007 0.000 0.314 3 T C 1.231 175.940 174.700 0.015 0.000 1.077 3 T CA -0.112 61.997 62.100 0.016 0.000 1.095 3 T CB 1.422 70.297 68.868 0.012 0.000 0.987 3 T HN 0.528 nan 8.240 nan 0.000 0.546 4 A N 2.000 124.819 122.820 -0.001 0.000 1.902 4 A HA 0.178 4.494 4.320 -0.007 0.000 0.217 4 A C 2.717 180.289 177.584 -0.019 0.000 1.181 4 A CA 1.848 53.865 52.037 -0.033 0.000 0.623 4 A CB -1.553 17.394 19.000 -0.089 0.000 0.818 4 A HN 1.308 nan 8.150 nan 0.000 0.443 5 A N -0.151 122.657 122.820 -0.020 0.000 1.902 5 A HA 0.140 4.455 4.320 -0.007 0.000 0.217 5 A C 2.505 180.145 177.584 0.093 0.000 1.181 5 A CA 2.170 54.212 52.037 0.009 0.000 0.623 5 A CB -1.008 17.978 19.000 -0.024 0.000 0.818 5 A HN 1.068 nan 8.150 nan 0.000 0.443 6 A N -0.290 122.566 122.820 0.061 0.000 1.902 6 A HA -0.158 4.158 4.320 -0.007 0.000 0.217 6 A C 2.131 179.757 177.584 0.070 0.000 1.181 6 A CA 1.992 54.067 52.037 0.064 0.000 0.623 6 A CB -0.444 18.578 19.000 0.037 0.000 0.818 6 A HN 0.562 nan 8.150 nan 0.000 0.443 7 K N -1.464 118.974 120.400 0.064 0.000 2.097 7 K HA -0.155 4.161 4.320 -0.007 0.000 0.206 7 K C 1.775 178.413 176.600 0.063 0.000 1.049 7 K CA 1.561 57.875 56.287 0.045 0.000 0.933 7 K CB -0.338 32.190 32.500 0.047 0.000 0.717 7 K HN 0.410 nan 8.250 nan 0.000 0.442 8 F N 2.145 122.102 119.950 0.011 0.000 2.126 8 F HA -0.188 4.336 4.527 -0.005 0.000 0.299 8 F C 1.840 177.693 175.800 0.088 0.000 1.096 8 F CA 1.777 59.835 58.000 0.097 0.000 1.255 8 F CB 0.025 39.059 39.000 0.057 0.000 0.997 8 F HN 0.134 nan 8.300 nan 0.000 0.479 9 E N -0.141 120.178 120.200 0.198 0.000 2.072 9 E HA -0.251 4.094 4.350 -0.007 0.000 0.191 9 E C 2.326 178.921 176.600 -0.008 0.000 0.985 9 E CA 1.104 57.567 56.400 0.105 0.000 0.801 9 E CB -0.283 29.504 29.700 0.144 0.000 0.750 9 E HN 0.402 nan 8.360 nan 0.000 0.452 10 R N 1.039 121.526 120.500 -0.021 0.000 2.081 10 R HA -0.174 4.162 4.340 -0.007 0.000 0.235 10 R C 2.125 178.360 176.300 -0.108 0.000 1.131 10 R CA 1.611 57.689 56.100 -0.038 0.000 0.960 10 R CB 0.061 30.341 30.300 -0.032 0.000 0.856 10 R HN 0.181 nan 8.270 nan 0.000 0.436 11 Q N -1.683 117.935 119.800 -0.304 0.000 2.245 11 Q HA -0.090 4.246 4.340 -0.007 0.000 0.201 11 Q C 0.721 176.099 176.000 -1.036 0.000 0.955 11 Q CA 1.304 56.702 55.803 -0.675 0.000 0.870 11 Q CB 0.411 28.613 28.738 -0.894 0.000 0.945 11 Q HN 0.641 nan 8.270 nan 0.000 0.461 12 H N -2.297 116.471 119.070 -0.504 0.000 3.535 12 H HA 0.241 4.793 4.556 -0.007 0.000 0.260 12 H C -0.351 174.804 175.328 -0.287 0.000 1.173 12 H CA -0.352 55.300 56.048 -0.660 0.000 1.168 12 H CB 0.934 30.056 29.762 -1.067 0.000 1.568 12 H HN -0.011 nan 8.280 nan 0.000 0.602 13 M N 1.416 121.013 119.600 -0.004 0.000 2.149 13 M HA 0.258 4.734 4.480 -0.007 0.000 0.342 13 M C -0.964 175.443 176.300 0.178 0.000 1.068 13 M CA -0.342 55.024 55.300 0.110 0.000 0.991 13 M CB 1.264 33.936 32.600 0.120 0.000 1.596 13 M HN 0.086 nan 8.290 nan 0.000 0.439 14 D N 1.087 121.608 120.400 0.201 0.000 2.472 14 D HA 0.329 4.965 4.640 -0.007 0.000 0.248 14 D C 0.202 176.653 176.300 0.253 0.000 1.271 14 D CA 0.008 54.125 54.000 0.196 0.000 0.888 14 D CB 0.899 41.808 40.800 0.181 0.000 1.337 14 D HN 0.416 nan 8.370 nan 0.000 0.526 15 S N 0.105 115.899 115.700 0.156 0.000 2.406 15 S HA -0.125 4.341 4.470 -0.007 0.000 0.228 15 S C 1.864 176.517 174.600 0.088 0.000 1.020 15 S CA 0.781 59.063 58.200 0.136 0.000 0.965 15 S CB 0.062 63.320 63.200 0.096 0.000 0.798 15 S HN 0.452 nan 8.310 nan 0.000 0.488 16 S N 1.476 117.209 115.700 0.054 0.000 2.400 16 S HA -0.095 4.371 4.470 -0.007 0.000 0.232 16 S C 1.230 175.814 174.600 -0.027 0.000 1.025 16 S CA 1.505 59.713 58.200 0.013 0.000 0.993 16 S CB -0.631 62.572 63.200 0.005 0.000 0.808 16 S HN 0.786 nan 8.310 nan 0.000 0.478 17 T N -1.788 112.722 114.554 -0.073 0.000 2.824 17 T HA 0.463 4.809 4.350 -0.007 0.000 0.277 17 T C 0.972 175.557 174.700 -0.191 0.000 0.975 17 T CA -0.257 61.737 62.100 -0.176 0.000 0.966 17 T CB 1.365 70.040 68.868 -0.322 0.000 1.054 17 T HN 0.024 nan 8.240 nan 0.000 0.533 18 S N 0.111 115.686 115.700 -0.209 0.000 2.483 18 S HA 0.594 5.060 4.470 -0.007 0.000 0.221 18 S C 0.715 175.185 174.600 -0.216 0.000 1.030 18 S CA 0.108 58.223 58.200 -0.142 0.000 0.925 18 S CB -0.103 63.044 63.200 -0.087 0.000 0.795 18 S HN 1.163 nan 8.310 nan 0.000 0.511 19 A N 0.417 122.994 122.820 -0.405 0.000 2.515 19 A HA 0.743 5.058 4.320 -0.007 0.000 0.292 19 A C -1.400 175.829 177.584 -0.593 0.000 1.065 19 A CA -0.376 51.397 52.037 -0.442 0.000 0.641 19 A CB -0.033 18.873 19.000 -0.158 0.000 1.306 19 A HN 0.389 nan 8.150 nan 0.000 0.441 20 A N 0.860 123.373 122.820 -0.511 0.000 2.475 20 A HA 0.497 4.813 4.320 -0.007 0.000 0.293 20 A C 1.286 178.654 177.584 -0.361 0.000 1.252 20 A CA 0.761 52.380 52.037 -0.696 0.000 0.920 20 A CB -0.490 18.248 19.000 -0.436 0.000 1.125 20 A HN 1.674 nan 8.150 nan 0.000 0.528 21 S N 2.313 117.815 115.700 -0.330 0.000 2.380 21 S HA -0.085 4.381 4.470 -0.007 0.000 0.217 21 S C 1.479 176.039 174.600 -0.067 0.000 1.036 21 S CA 1.592 59.701 58.200 -0.151 0.000 1.050 21 S CB -0.371 62.764 63.200 -0.109 0.000 1.016 21 S HN 1.289 nan 8.310 nan 0.000 0.419 22 S N 0.393 116.088 115.700 -0.009 0.000 2.654 22 S HA 0.411 4.877 4.470 -0.007 0.000 0.283 22 S C 1.056 175.695 174.600 0.064 0.000 1.180 22 S CA 0.038 58.254 58.200 0.027 0.000 1.021 22 S CB 1.494 64.715 63.200 0.035 0.000 1.018 22 S HN 0.584 nan 8.310 nan 0.000 0.532 23 S N 0.763 116.495 115.700 0.054 0.000 2.493 23 S HA -0.125 4.341 4.470 -0.007 0.000 0.243 23 S C 1.224 175.879 174.600 0.092 0.000 0.991 23 S CA 0.912 59.155 58.200 0.071 0.000 0.957 23 S CB -0.709 62.522 63.200 0.051 0.000 0.756 23 S HN 0.779 nan 8.310 nan 0.000 0.521 24 N N 0.073 118.824 118.700 0.085 0.000 2.353 24 N HA 0.029 4.765 4.740 -0.007 0.000 0.185 24 N C 1.054 176.608 175.510 0.073 0.000 1.098 24 N CA 0.073 53.163 53.050 0.068 0.000 0.872 24 N CB -0.274 38.236 38.487 0.039 0.000 0.970 24 N HN 0.565 nan 8.380 nan 0.000 0.467 25 Y N 1.308 121.596 120.300 -0.021 0.000 2.081 25 Y HA -0.327 4.218 4.550 -0.007 0.000 0.280 25 Y C 2.455 178.312 175.900 -0.072 0.000 1.163 25 Y CA 1.820 59.885 58.100 -0.058 0.000 1.135 25 Y CB -0.676 37.751 38.460 -0.055 0.000 0.970 25 Y HN 0.097 nan 8.280 nan 0.000 0.498 26 C N 0.904 120.179 119.300 -0.043 0.000 2.429 26 C HA -0.195 4.261 4.460 -0.007 0.000 0.277 26 C C 2.522 177.378 174.990 -0.223 0.000 1.262 26 C CA 1.230 60.149 59.018 -0.165 0.000 1.733 26 C CB -1.431 26.340 27.740 0.052 0.000 2.010 26 C HN 0.646 nan 8.230 nan 0.000 0.483 27 N N 0.954 119.634 118.700 -0.032 0.000 2.094 27 N HA -0.167 4.568 4.740 -0.007 0.000 0.191 27 N C 1.773 177.232 175.510 -0.084 0.000 1.023 27 N CA 1.468 54.535 53.050 0.029 0.000 0.857 27 N CB -0.556 37.978 38.487 0.079 0.000 1.013 27 N HN 0.695 nan 8.380 nan 0.000 0.426 28 Q N -0.346 119.364 119.800 -0.150 0.000 2.083 28 Q HA 0.055 4.391 4.340 -0.007 0.000 0.198 28 Q C 1.975 177.817 176.000 -0.264 0.000 0.969 28 Q CA 0.827 56.523 55.803 -0.178 0.000 0.838 28 Q CB -0.039 28.599 28.738 -0.168 0.000 0.900 28 Q HN 0.306 nan 8.270 nan 0.000 0.436 29 M N 0.036 119.367 119.600 -0.449 0.000 2.099 29 M HA -0.077 4.399 4.480 -0.007 0.000 0.262 29 M C 2.170 178.304 176.300 -0.277 0.000 1.067 29 M CA 1.268 56.246 55.300 -0.536 0.000 1.124 29 M CB -0.676 31.271 32.600 -1.087 0.000 1.353 29 M HN 0.288 nan 8.290 nan 0.000 0.410 30 M N 0.091 119.530 119.600 -0.268 0.000 2.108 30 M HA -0.215 4.261 4.480 -0.007 0.000 0.261 30 M C 2.091 178.324 176.300 -0.113 0.000 1.066 30 M CA 1.621 56.786 55.300 -0.226 0.000 1.107 30 M CB -1.406 30.840 32.600 -0.591 0.000 1.356 30 M HN 0.292 nan 8.290 nan 0.000 0.406 31 K N 0.460 120.801 120.400 -0.099 0.000 2.025 31 K HA -0.125 4.191 4.320 -0.007 0.000 0.207 31 K C 2.166 178.732 176.600 -0.056 0.000 1.049 31 K CA 1.913 58.170 56.287 -0.049 0.000 0.933 31 K CB 0.017 32.493 32.500 -0.041 0.000 0.714 31 K HN 0.372 nan 8.250 nan 0.000 0.438 32 S N 0.409 116.054 115.700 -0.090 0.000 2.383 32 S HA -0.037 4.429 4.470 -0.007 0.000 0.227 32 S C 1.696 176.258 174.600 -0.064 0.000 1.026 32 S CA 0.424 58.575 58.200 -0.082 0.000 0.981 32 S CB -0.197 62.935 63.200 -0.114 0.000 0.818 32 S HN 0.233 nan 8.310 nan 0.000 0.472 33 R N 1.907 122.368 120.500 -0.064 0.000 2.328 33 R HA 0.222 4.558 4.340 -0.007 0.000 0.200 33 R C -0.130 176.153 176.300 -0.027 0.000 0.983 33 R CA 0.106 56.188 56.100 -0.029 0.000 1.062 33 R CB -1.317 29.002 30.300 0.032 0.000 0.956 33 R HN 0.495 nan 8.270 nan 0.000 0.479 34 N N 0.270 118.955 118.700 -0.025 0.000 2.780 34 N HA -0.171 4.565 4.740 -0.007 0.000 0.248 34 N C 0.101 175.608 175.510 -0.005 0.000 1.102 34 N CA 0.555 53.599 53.050 -0.009 0.000 0.697 34 N CB -1.551 36.932 38.487 -0.007 0.000 1.028 34 N HN 0.293 nan 8.380 nan 0.000 0.554 35 L N -0.446 120.770 121.223 -0.011 0.000 2.667 35 L HA 0.146 4.482 4.340 -0.007 0.000 0.232 35 L C 1.493 178.398 176.870 0.058 0.000 1.138 35 L CA 0.997 55.833 54.840 -0.008 0.000 0.921 35 L CB 0.173 42.193 42.059 -0.065 0.000 1.180 35 L HN 0.305 nan 8.230 nan 0.000 0.487 36 T N -5.562 109.044 114.554 0.087 0.000 3.231 36 T HA 0.076 4.422 4.350 -0.007 0.000 0.292 36 T C 1.287 176.119 174.700 0.221 0.000 1.001 36 T CA -0.410 61.793 62.100 0.172 0.000 0.920 36 T CB 0.401 69.370 68.868 0.168 0.000 1.140 36 T HN 0.051 nan 8.240 nan 0.000 0.525 37 K N 1.564 122.053 120.400 0.148 0.000 2.026 37 K HA -0.101 4.215 4.320 -0.007 0.000 0.208 37 K C 0.975 177.713 176.600 0.231 0.000 1.048 37 K CA 1.961 58.338 56.287 0.150 0.000 0.929 37 K CB 0.053 32.599 32.500 0.076 0.000 0.713 37 K HN 0.262 nan 8.250 nan 0.000 0.439 38 D N -0.301 120.170 120.400 0.118 0.000 2.449 38 D HA 0.052 4.688 4.640 -0.007 0.000 0.210 38 D C -0.065 176.001 176.300 -0.390 0.000 1.094 38 D CA 0.148 54.106 54.000 -0.070 0.000 0.846 38 D CB 0.708 41.467 40.800 -0.070 0.000 1.003 38 D HN 0.326 nan 8.370 nan 0.000 0.504 39 R N -1.024 119.406 120.500 -0.116 0.000 2.753 39 R HA 0.344 4.680 4.340 -0.007 0.000 0.272 39 R C -1.448 174.958 176.300 0.177 0.000 1.034 39 R CA -0.724 55.307 56.100 -0.114 0.000 0.869 39 R CB 0.089 30.315 30.300 -0.123 0.000 1.264 39 R HN -0.182 nan 8.270 nan 0.000 0.481 40 C N 2.016 121.445 119.300 0.214 0.000 2.540 40 C HA 0.227 4.683 4.460 -0.007 0.000 0.377 40 C C 0.668 175.760 174.990 0.170 0.000 1.274 40 C CA -0.404 58.745 59.018 0.218 0.000 1.718 40 C CB -0.610 27.195 27.740 0.109 0.000 2.391 40 C HN 0.705 nan 8.230 nan 0.000 0.565 41 K N 4.627 125.144 120.400 0.194 0.000 2.430 41 K HA 0.027 4.343 4.320 -0.007 0.000 0.280 41 K C -1.578 175.154 176.600 0.220 0.000 1.063 41 K CA -0.677 55.694 56.287 0.141 0.000 1.071 41 K CB 0.644 33.186 32.500 0.071 0.000 0.899 41 K HN 0.357 nan 8.250 nan 0.000 0.473 42 P HA -0.142 nan 4.420 nan 0.000 0.215 42 P C -0.605 176.797 177.300 0.170 0.000 1.157 42 P CA 0.751 63.919 63.100 0.113 0.000 0.868 42 P CB 0.334 32.066 31.700 0.054 0.000 0.788 43 V N -0.789 119.197 119.914 0.121 0.000 2.623 43 V HA 0.504 4.620 4.120 -0.007 0.000 0.304 43 V C -0.744 175.359 176.094 0.013 0.000 1.054 43 V CA -0.585 61.768 62.300 0.087 0.000 0.882 43 V CB 1.817 33.679 31.823 0.064 0.000 1.002 43 V HN -0.043 nan 8.190 nan 0.000 0.424 44 N N 1.519 120.181 118.700 -0.062 0.000 2.431 44 N HA 0.580 5.315 4.740 -0.007 0.000 0.275 44 N C -1.187 174.106 175.510 -0.362 0.000 1.091 44 N CA -0.254 52.655 53.050 -0.236 0.000 0.922 44 N CB 2.395 40.657 38.487 -0.376 0.000 1.666 44 N HN 0.616 nan 8.380 nan 0.000 0.484 45 T N 2.608 116.854 114.554 -0.514 0.000 2.797 45 T HA 0.515 4.861 4.350 -0.007 0.000 0.279 45 T C -0.940 173.336 174.700 -0.706 0.000 0.991 45 T CA -0.149 61.595 62.100 -0.592 0.000 0.979 45 T CB 0.215 68.531 68.868 -0.921 0.000 0.943 45 T HN 0.245 nan 8.240 nan 0.000 0.444 46 F N 1.716 121.517 119.950 -0.248 0.000 2.443 46 F HA 0.585 5.108 4.527 -0.007 0.000 0.335 46 F C 0.114 175.644 175.800 -0.449 0.000 1.104 46 F CA -0.963 56.885 58.000 -0.254 0.000 1.013 46 F CB 1.373 40.344 39.000 -0.049 0.000 1.136 46 F HN 0.179 nan 8.300 nan 0.000 0.470 47 V N 3.424 123.234 119.914 -0.173 0.000 2.483 47 V HA 0.262 4.378 4.120 -0.007 0.000 0.295 47 V C 0.149 176.134 176.094 -0.182 0.000 1.035 47 V CA -0.637 61.541 62.300 -0.203 0.000 0.896 47 V CB 1.439 33.288 31.823 0.043 0.000 0.986 47 V HN 0.760 nan 8.190 nan 0.000 0.447 48 H N 0.727 119.853 119.070 0.093 0.000 2.652 48 H HA 0.298 4.849 4.556 -0.007 0.000 0.274 48 H C 0.605 175.963 175.328 0.050 0.000 1.021 48 H CA -0.269 55.813 56.048 0.057 0.000 1.187 48 H CB 0.661 30.430 29.762 0.010 0.000 1.505 48 H HN 0.579 nan 8.280 nan 0.000 0.530 49 E N 1.602 121.886 120.200 0.139 0.000 2.416 49 E HA 0.051 4.397 4.350 -0.007 0.000 0.254 49 E C 0.747 177.406 176.600 0.099 0.000 1.241 49 E CA -0.117 56.345 56.400 0.103 0.000 0.969 49 E CB 0.748 30.499 29.700 0.085 0.000 0.999 49 E HN 0.255 nan 8.360 nan 0.000 0.481 50 S N 0.184 115.930 115.700 0.077 0.000 2.579 50 S HA -0.010 4.456 4.470 -0.007 0.000 0.275 50 S C 1.176 175.822 174.600 0.077 0.000 1.345 50 S CA -0.650 57.592 58.200 0.070 0.000 1.031 50 S CB 0.597 63.828 63.200 0.052 0.000 0.892 50 S HN 0.478 nan 8.310 nan 0.000 0.529 51 L N 2.543 123.813 121.223 0.077 0.000 2.043 51 L HA -0.034 4.302 4.340 -0.007 0.000 0.212 51 L C 2.605 179.508 176.870 0.055 0.000 1.075 51 L CA 2.451 57.340 54.840 0.082 0.000 0.752 51 L CB -1.652 40.453 42.059 0.075 0.000 0.891 51 L HN 0.967 nan 8.230 nan 0.000 0.432 52 A N -0.845 122.000 122.820 0.041 0.000 1.883 52 A HA -0.250 4.065 4.320 -0.007 0.000 0.217 52 A C 2.018 179.615 177.584 0.021 0.000 1.186 52 A CA 2.002 54.054 52.037 0.025 0.000 0.624 52 A CB -0.923 18.091 19.000 0.024 0.000 0.822 52 A HN 0.522 nan 8.150 nan 0.000 0.444 53 D N -0.483 119.937 120.400 0.034 0.000 2.117 53 D HA -0.095 4.541 4.640 -0.007 0.000 0.197 53 D C 2.039 178.355 176.300 0.027 0.000 0.987 53 D CA 1.375 55.395 54.000 0.033 0.000 0.829 53 D CB -0.361 40.467 40.800 0.046 0.000 0.961 53 D HN 0.219 nan 8.370 nan 0.000 0.460 54 V N 0.636 120.579 119.914 0.047 0.000 2.307 54 V HA -0.230 3.886 4.120 -0.007 0.000 0.245 54 V C 2.401 178.481 176.094 -0.024 0.000 1.045 54 V CA 1.516 63.848 62.300 0.053 0.000 1.024 54 V CB -0.526 31.384 31.823 0.145 0.000 0.651 54 V HN 0.200 nan 8.190 nan 0.000 0.449 55 Q N -0.056 119.724 119.800 -0.033 0.000 2.181 55 Q HA -0.189 4.147 4.340 -0.007 0.000 0.205 55 Q C 2.332 178.268 176.000 -0.106 0.000 0.980 55 Q CA 1.678 57.425 55.803 -0.093 0.000 0.862 55 Q CB -0.423 28.280 28.738 -0.059 0.000 0.905 55 Q HN 0.681 nan 8.270 nan 0.000 0.429 56 A N 0.335 123.116 122.820 -0.065 0.000 2.070 56 A HA -0.108 4.208 4.320 -0.007 0.000 0.220 56 A C 2.232 179.747 177.584 -0.116 0.000 1.159 56 A CA 0.914 52.911 52.037 -0.067 0.000 0.656 56 A CB -0.450 18.536 19.000 -0.024 0.000 0.800 56 A HN 0.218 nan 8.150 nan 0.000 0.453 57 V N -0.769 119.069 119.914 -0.127 0.000 2.568 57 V HA -0.329 3.787 4.120 -0.007 0.000 0.253 57 V C 2.298 178.242 176.094 -0.250 0.000 1.072 57 V CA 1.862 64.064 62.300 -0.162 0.000 1.084 57 V CB -1.218 30.540 31.823 -0.109 0.000 0.676 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N 0.736 119.129 118.600 -0.345 0.000 2.466 58 c HA -0.016 4.550 4.570 -0.007 0.000 0.283 58 c C 2.421 176.149 174.090 -0.604 0.000 1.472 58 c CA 1.014 56.952 56.329 -0.652 0.000 1.765 58 c CB -1.659 40.530 42.510 -0.535 0.000 1.724 58 c HN 0.740 nan 8.230 nan 0.000 0.560 59 S N -1.614 113.904 115.700 -0.303 0.000 2.650 59 S HA 0.234 4.700 4.470 -0.007 0.000 0.240 59 S C 0.330 174.872 174.600 -0.097 0.000 1.007 59 S CA -0.381 57.726 58.200 -0.154 0.000 0.984 59 S CB 0.073 63.233 63.200 -0.067 0.000 0.910 59 S HN 0.700 nan 8.310 nan 0.000 0.509 60 Q N 1.398 121.082 119.800 -0.193 0.000 3.071 60 Q HA 0.406 4.742 4.340 -0.007 0.000 0.204 60 Q C -0.398 175.520 176.000 -0.137 0.000 1.165 60 Q CA -0.801 54.715 55.803 -0.478 0.000 0.372 60 Q CB 0.299 28.449 28.738 -0.979 0.000 5.650 60 Q HN 0.269 nan 8.270 nan 0.000 0.309 61 K N 2.276 122.528 120.400 -0.247 0.000 2.292 61 K HA 0.068 4.384 4.320 -0.007 0.000 0.290 61 K C -0.642 175.960 176.600 0.004 0.000 1.083 61 K CA 0.048 56.361 56.287 0.044 0.000 0.918 61 K CB 0.038 32.600 32.500 0.104 0.000 1.089 61 K HN 0.391 nan 8.250 nan 0.000 0.473 62 N N 3.744 122.427 118.700 -0.028 0.000 2.468 62 N HA 0.068 4.804 4.740 -0.007 0.000 0.265 62 N C -0.684 174.663 175.510 -0.271 0.000 1.199 62 N CA -0.309 52.518 53.050 -0.371 0.000 0.928 62 N CB 0.653 39.010 38.487 -0.216 0.000 1.059 62 N HN 0.362 nan 8.380 nan 0.000 0.467 63 V N 0.272 119.976 119.914 -0.350 0.000 3.159 63 V HA 0.781 4.897 4.120 -0.007 0.000 0.308 63 V C -0.266 175.705 176.094 -0.205 0.000 1.190 63 V CA -1.209 60.967 62.300 -0.208 0.000 1.037 63 V CB 0.945 32.677 31.823 -0.152 0.000 1.060 63 V HN 0.706 nan 8.190 nan 0.000 0.437 64 A N 0.843 123.583 122.820 -0.134 0.000 2.462 64 A HA 0.567 4.883 4.320 -0.007 0.000 0.243 64 A C 0.496 178.019 177.584 -0.103 0.000 1.076 64 A CA 0.050 52.022 52.037 -0.108 0.000 0.773 64 A CB -0.255 18.700 19.000 -0.074 0.000 1.010 64 A HN 1.289 nan 8.150 nan 0.000 0.493 65 C N 1.390 120.637 119.300 -0.089 0.000 2.580 65 C HA 0.262 4.718 4.460 -0.007 0.000 0.371 65 C C 2.150 177.104 174.990 -0.059 0.000 1.308 65 C CA -0.538 58.435 59.018 -0.074 0.000 2.428 65 C CB 0.495 28.200 27.740 -0.059 0.000 2.529 65 C HN 1.080 nan 8.230 nan 0.000 0.657 66 K N 1.243 121.611 120.400 -0.053 0.000 2.152 66 K HA -0.167 4.149 4.320 -0.007 0.000 0.206 66 K C 1.509 178.086 176.600 -0.038 0.000 1.048 66 K CA 2.017 58.279 56.287 -0.041 0.000 0.933 66 K CB -0.173 32.308 32.500 -0.033 0.000 0.721 66 K HN 0.838 nan 8.250 nan 0.000 0.447 67 N N -0.894 117.780 118.700 -0.044 0.000 2.461 67 N HA -0.005 4.731 4.740 -0.007 0.000 0.188 67 N C 0.931 176.421 175.510 -0.034 0.000 1.134 67 N CA 1.073 54.099 53.050 -0.041 0.000 0.878 67 N CB 0.468 38.923 38.487 -0.053 0.000 0.972 67 N HN 0.277 nan 8.380 nan 0.000 0.456 68 G N -0.998 107.781 108.800 -0.036 0.000 2.213 68 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.236 68 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.236 68 G C -0.122 174.760 174.900 -0.030 0.000 0.991 68 G CA 0.130 45.212 45.100 -0.031 0.000 0.629 68 G HN 0.498 nan 8.290 nan 0.000 0.517 69 Q N 0.234 120.017 119.800 -0.029 0.000 2.524 69 Q HA 0.441 4.777 4.340 -0.007 0.000 0.246 69 Q C 1.423 177.400 176.000 -0.039 0.000 1.063 69 Q CA 1.005 56.795 55.803 -0.021 0.000 0.945 69 Q CB 0.398 29.132 28.738 -0.008 0.000 1.292 69 Q HN 0.517 nan 8.270 nan 0.000 0.518 70 T N -2.446 112.087 114.554 -0.035 0.000 3.228 70 T HA 0.091 4.437 4.350 -0.007 0.000 0.278 70 T C 0.236 174.878 174.700 -0.095 0.000 1.014 70 T CA -0.501 61.557 62.100 -0.070 0.000 0.904 70 T CB -0.147 68.688 68.868 -0.054 0.000 1.110 70 T HN 0.623 nan 8.240 nan 0.000 0.541 71 N N 0.343 119.015 118.700 -0.048 0.000 2.321 71 N HA 0.162 4.898 4.740 -0.007 0.000 0.242 71 N C -0.373 175.113 175.510 -0.040 0.000 1.141 71 N CA -0.423 52.646 53.050 0.032 0.000 0.864 71 N CB -0.577 38.003 38.487 0.156 0.000 1.100 71 N HN 0.273 nan 8.380 nan 0.000 0.510 72 C N 0.646 119.789 119.300 -0.261 0.000 2.364 72 C HA 0.582 5.037 4.460 -0.007 0.000 0.356 72 C C -0.753 173.886 174.990 -0.586 0.000 1.201 72 C CA -0.244 58.631 59.018 -0.239 0.000 2.227 72 C CB -0.228 27.412 27.740 -0.166 0.000 2.387 72 C HN 0.428 nan 8.230 nan 0.000 0.546 73 Y N 0.896 121.123 120.300 -0.123 0.000 2.433 73 Y HA 0.410 4.956 4.550 -0.007 0.000 0.337 73 Y C -0.050 175.758 175.900 -0.152 0.000 1.026 73 Y CA -0.436 57.586 58.100 -0.130 0.000 1.037 73 Y CB 1.027 39.403 38.460 -0.141 0.000 1.245 73 Y HN 0.578 nan 8.280 nan 0.000 0.443 74 Q N 2.527 122.304 119.800 -0.037 0.000 2.257 74 Q HA 0.416 4.752 4.340 -0.007 0.000 0.255 74 Q C -0.389 175.569 176.000 -0.069 0.000 0.920 74 Q CA -0.690 55.081 55.803 -0.054 0.000 0.927 74 Q CB 1.272 29.974 28.738 -0.061 0.000 1.229 74 Q HN 0.841 nan 8.270 nan 0.000 0.433 75 S N 3.529 119.220 115.700 -0.014 0.000 2.549 75 S HA -0.001 4.465 4.470 -0.007 0.000 0.286 75 S C 0.544 175.236 174.600 0.154 0.000 1.314 75 S CA -0.318 57.884 58.200 0.003 0.000 1.062 75 S CB 0.250 63.492 63.200 0.070 0.000 0.865 75 S HN 0.628 nan 8.310 nan 0.000 0.498 76 Y N 2.466 122.852 120.300 0.144 0.000 2.224 76 Y HA 0.007 4.553 4.550 -0.007 0.000 0.289 76 Y C 1.724 177.787 175.900 0.270 0.000 1.146 76 Y CA 0.443 58.633 58.100 0.150 0.000 1.182 76 Y CB -0.868 37.646 38.460 0.090 0.000 0.983 76 Y HN 0.586 nan 8.280 nan 0.000 0.524 77 S N -0.380 115.521 115.700 0.335 0.000 2.654 77 S HA 0.340 4.806 4.470 -0.007 0.000 0.283 77 S C 0.270 174.819 174.600 -0.085 0.000 1.180 77 S CA -0.687 57.605 58.200 0.153 0.000 1.021 77 S CB 1.211 64.472 63.200 0.100 0.000 1.018 77 S HN 0.324 nan 8.310 nan 0.000 0.532 78 T N 0.334 114.691 114.554 -0.328 0.000 2.898 78 T HA 0.534 4.880 4.350 -0.007 0.000 0.301 78 T C -0.201 174.431 174.700 -0.114 0.000 1.049 78 T CA -0.390 61.488 62.100 -0.370 0.000 1.095 78 T CB -0.062 68.617 68.868 -0.314 0.000 0.976 78 T HN 0.483 nan 8.240 nan 0.000 0.539 79 M N 1.771 121.335 119.600 -0.060 0.000 2.518 79 M HA 0.367 4.843 4.480 -0.007 0.000 0.300 79 M C 0.164 176.480 176.300 0.028 0.000 1.175 79 M CA -0.931 54.375 55.300 0.010 0.000 0.890 79 M CB 2.553 35.181 32.600 0.046 0.000 1.710 79 M HN 0.746 nan 8.290 nan 0.000 0.453 80 S N 3.483 119.217 115.700 0.056 0.000 2.498 80 S HA 0.496 4.962 4.470 -0.007 0.000 0.281 80 S C -0.558 174.094 174.600 0.086 0.000 1.265 80 S CA -0.473 57.784 58.200 0.095 0.000 1.071 80 S CB -0.380 62.900 63.200 0.133 0.000 0.894 80 S HN 0.566 nan 8.310 nan 0.000 0.491 81 I N 1.713 122.323 120.570 0.067 0.000 3.074 81 I HA 0.688 4.854 4.170 -0.007 0.000 0.310 81 I C -0.881 175.262 176.117 0.044 0.000 1.153 81 I CA -0.869 60.397 61.300 -0.057 0.000 0.993 81 I CB 2.415 40.408 38.000 -0.011 0.000 1.237 81 I HN 0.316 nan 8.210 nan 0.000 0.443 82 T N 1.659 116.229 114.554 0.026 0.000 2.840 82 T HA 0.339 4.684 4.350 -0.007 0.000 0.287 82 T C -1.092 173.688 174.700 0.134 0.000 0.991 82 T CA -0.392 61.816 62.100 0.180 0.000 0.964 82 T CB 0.987 70.082 68.868 0.379 0.000 0.954 82 T HN 0.485 nan 8.240 nan 0.000 0.438 83 D N 2.307 122.769 120.400 0.103 0.000 2.295 83 D HA 0.267 4.902 4.640 -0.007 0.000 0.248 83 D C -0.225 176.150 176.300 0.124 0.000 1.154 83 D CA -0.189 53.853 54.000 0.070 0.000 0.857 83 D CB 0.907 41.744 40.800 0.062 0.000 1.117 83 D HN 0.497 nan 8.370 nan 0.000 0.468 84 C N 3.415 122.779 119.300 0.107 0.000 2.285 84 C HA 0.512 4.968 4.460 -0.007 0.000 0.335 84 C C 0.751 175.862 174.990 0.202 0.000 1.267 84 C CA -0.819 58.290 59.018 0.152 0.000 1.762 84 C CB -0.192 27.571 27.740 0.038 0.000 2.365 84 C HN 0.476 nan 8.230 nan 0.000 0.527 85 R N 2.357 123.017 120.500 0.267 0.000 2.502 85 R HA 0.288 4.624 4.340 -0.007 0.000 0.300 85 R C -0.268 176.132 176.300 0.166 0.000 0.984 85 R CA -0.289 55.941 56.100 0.215 0.000 0.882 85 R CB 0.979 31.346 30.300 0.112 0.000 1.180 85 R HN 0.918 nan 8.270 nan 0.000 0.444 86 E N 2.663 122.874 120.200 0.019 0.000 2.502 86 E HA -0.056 4.289 4.350 -0.007 0.000 0.261 86 E C -0.270 176.233 176.600 -0.161 0.000 0.974 86 E CA 0.291 56.478 56.400 -0.354 0.000 0.936 86 E CB 0.703 30.189 29.700 -0.356 0.000 0.926 86 E HN 0.636 nan 8.360 nan 0.000 0.459 87 T N 1.212 115.660 114.554 -0.176 0.000 2.813 87 T HA 0.193 4.539 4.350 -0.007 0.000 0.297 87 T C 1.277 175.933 174.700 -0.074 0.000 1.036 87 T CA -0.318 61.732 62.100 -0.083 0.000 1.044 87 T CB 1.351 70.179 68.868 -0.066 0.000 0.993 87 T HN 0.531 nan 8.240 nan 0.000 0.535 88 G N 0.045 108.821 108.800 -0.041 0.000 2.471 88 G HA2 -0.081 3.875 3.960 -0.007 0.000 0.219 88 G HA3 -0.081 3.875 3.960 -0.007 0.000 0.219 88 G C 1.475 176.355 174.900 -0.034 0.000 1.125 88 G CA 0.581 45.663 45.100 -0.031 0.000 0.775 88 G HN 0.979 nan 8.290 nan 0.000 0.548 89 S N -0.691 114.987 115.700 -0.038 0.000 2.577 89 S HA 0.330 4.796 4.470 -0.007 0.000 0.219 89 S C 0.927 175.501 174.600 -0.045 0.000 0.962 89 S CA 0.182 58.362 58.200 -0.033 0.000 0.921 89 S CB 0.228 63.413 63.200 -0.024 0.000 0.789 89 S HN 0.149 nan 8.310 nan 0.000 0.497 90 S N 1.566 117.223 115.700 -0.072 0.000 2.549 90 S HA 0.524 4.990 4.470 -0.007 0.000 0.279 90 S C -0.554 174.014 174.600 -0.054 0.000 1.321 90 S CA -0.290 57.854 58.200 -0.093 0.000 1.054 90 S CB 0.485 63.571 63.200 -0.190 0.000 0.899 90 S HN 0.455 nan 8.310 nan 0.000 0.497 91 K N 3.545 123.927 120.400 -0.031 0.000 2.615 91 K HA 0.271 4.587 4.320 -0.007 0.000 0.249 91 K C -1.517 175.111 176.600 0.047 0.000 0.977 91 K CA -0.612 55.686 56.287 0.018 0.000 0.833 91 K CB 0.632 33.140 32.500 0.014 0.000 1.208 91 K HN 0.658 nan 8.250 nan 0.000 0.443 92 Y N 5.631 125.916 120.300 -0.026 0.000 2.903 92 Y HA -0.023 4.527 4.550 -0.000 0.000 0.338 92 Y C -1.219 174.676 175.900 -0.008 0.000 1.265 92 Y CA -0.168 57.926 58.100 -0.010 0.000 1.532 92 Y CB 0.812 39.269 38.460 -0.004 0.000 1.293 92 Y HN 0.577 nan 8.280 nan 0.000 0.609 93 P HA 0.058 nan 4.420 nan 0.000 0.257 93 P C -1.039 176.007 177.300 -0.424 0.000 1.281 93 P CA 0.370 62.881 63.100 -0.981 0.000 0.826 93 P CB 0.112 31.337 31.700 -0.792 0.000 1.237 94 N N 0.288 118.867 118.700 -0.202 0.000 3.083 94 N HA 0.133 4.868 4.740 -0.007 0.000 0.260 94 N C -0.417 175.052 175.510 -0.069 0.000 1.163 94 N CA -0.190 52.794 53.050 -0.110 0.000 1.060 94 N CB -0.381 38.061 38.487 -0.074 0.000 1.345 94 N HN 0.089 nan 8.380 nan 0.000 0.515 95 C N 1.423 120.697 119.300 -0.042 0.000 2.632 95 C HA 0.603 5.058 4.460 -0.007 0.000 0.415 95 C C 1.018 175.983 174.990 -0.042 0.000 1.332 95 C CA -0.844 58.159 59.018 -0.025 0.000 1.874 95 C CB -1.335 26.496 27.740 0.153 0.000 2.596 95 C HN 0.632 nan 8.230 nan 0.000 0.590 96 A N 3.516 126.201 122.820 -0.224 0.000 2.356 96 A HA 0.809 5.124 4.320 -0.007 0.000 0.310 96 A C -1.360 176.012 177.584 -0.353 0.000 1.075 96 A CA -0.371 51.580 52.037 -0.144 0.000 0.746 96 A CB 0.664 19.613 19.000 -0.085 0.000 1.221 96 A HN 0.795 nan 8.150 nan 0.000 0.443 97 Y N 0.802 121.113 120.300 0.019 0.000 2.462 97 Y HA 0.566 5.110 4.550 -0.009 0.000 0.346 97 Y C 0.249 176.173 175.900 0.039 0.000 0.976 97 Y CA -0.907 57.212 58.100 0.031 0.000 1.044 97 Y CB 2.088 40.571 38.460 0.039 0.000 1.230 97 Y HN 0.666 nan 8.280 nan 0.000 0.455 98 K N 1.265 121.770 120.400 0.174 0.000 2.276 98 K HA 0.359 4.675 4.320 -0.007 0.000 0.283 98 K C -0.764 175.940 176.600 0.173 0.000 1.044 98 K CA -0.069 56.300 56.287 0.138 0.000 0.944 98 K CB 0.602 33.157 32.500 0.091 0.000 1.012 98 K HN 0.642 nan 8.250 nan 0.000 0.472 99 T N 3.980 118.626 114.554 0.155 0.000 2.767 99 T HA 0.328 4.674 4.350 -0.007 0.000 0.288 99 T C -0.779 173.995 174.700 0.123 0.000 0.963 99 T CA -0.421 61.781 62.100 0.171 0.000 1.019 99 T CB 0.863 69.848 68.868 0.196 0.000 0.923 99 T HN 0.577 nan 8.240 nan 0.000 0.468 100 T N 4.539 119.166 114.554 0.121 0.000 2.847 100 T HA 0.306 4.652 4.350 -0.007 0.000 0.291 100 T C -0.033 174.716 174.700 0.082 0.000 0.998 100 T CA -0.770 61.381 62.100 0.086 0.000 0.967 100 T CB 1.247 70.160 68.868 0.076 0.000 0.954 100 T HN 0.501 nan 8.240 nan 0.000 0.441 101 Q N 1.561 121.394 119.800 0.054 0.000 2.352 101 Q HA 0.615 4.950 4.340 -0.007 0.000 0.260 101 Q C -0.219 175.812 176.000 0.051 0.000 0.976 101 Q CA -0.335 55.496 55.803 0.047 0.000 0.881 101 Q CB 0.922 29.666 28.738 0.011 0.000 1.235 101 Q HN 0.818 nan 8.270 nan 0.000 0.419 102 A N 2.874 125.730 122.820 0.060 0.000 2.609 102 A HA 0.605 4.921 4.320 -0.007 0.000 0.291 102 A C -1.430 176.182 177.584 0.047 0.000 1.096 102 A CA -0.907 51.161 52.037 0.051 0.000 0.684 102 A CB 1.604 20.638 19.000 0.058 0.000 1.282 102 A HN 0.732 nan 8.150 nan 0.000 0.412 103 N N 1.232 119.950 118.700 0.031 0.000 2.576 103 N HA 0.433 5.169 4.740 -0.007 0.000 0.269 103 N C -1.426 174.076 175.510 -0.013 0.000 1.058 103 N CA -0.216 52.839 53.050 0.010 0.000 0.860 103 N CB 1.641 40.127 38.487 -0.002 0.000 1.249 103 N HN 0.615 nan 8.380 nan 0.000 0.525 104 K N 0.366 120.757 120.400 -0.016 0.000 2.509 104 K HA 0.392 4.707 4.320 -0.007 0.000 0.266 104 K C -0.771 175.790 176.600 -0.066 0.000 0.987 104 K CA -0.790 55.483 56.287 -0.024 0.000 0.868 104 K CB 2.103 34.647 32.500 0.072 0.000 1.421 104 K HN 0.362 nan 8.250 nan 0.000 0.444 105 H N 1.780 120.882 119.070 0.053 0.000 2.764 105 H HA 0.143 4.695 4.556 -0.007 0.000 0.341 105 H C 0.170 175.509 175.328 0.019 0.000 1.072 105 H CA 0.209 56.280 56.048 0.038 0.000 1.444 105 H CB 0.446 30.225 29.762 0.029 0.000 1.458 105 H HN 0.472 nan 8.280 nan 0.000 0.572 106 I N 0.575 121.204 120.570 0.098 0.000 2.498 106 I HA 0.492 4.658 4.170 -0.007 0.000 0.301 106 I C -0.422 175.602 176.117 -0.156 0.000 0.984 106 I CA -0.848 60.427 61.300 -0.042 0.000 1.204 106 I CB 1.399 39.422 38.000 0.037 0.000 1.362 106 I HN 0.331 nan 8.210 nan 0.000 0.471 107 I N 6.187 126.533 120.570 -0.373 0.000 2.418 107 I HA 0.476 4.642 4.170 -0.007 0.000 0.287 107 I C -0.449 175.423 176.117 -0.408 0.000 1.008 107 I CA -0.894 60.227 61.300 -0.298 0.000 1.104 107 I CB 1.912 39.779 38.000 -0.222 0.000 1.264 107 I HN 0.561 nan 8.210 nan 0.000 0.438 108 V N 2.677 122.453 119.914 -0.230 0.000 2.962 108 V HA 0.906 5.022 4.120 -0.007 0.000 0.313 108 V C -0.070 175.972 176.094 -0.086 0.000 1.099 108 V CA -0.778 61.413 62.300 -0.182 0.000 0.971 108 V CB 1.721 33.424 31.823 -0.200 0.000 1.028 108 V HN 0.742 nan 8.190 nan 0.000 0.430 109 A N 2.103 124.895 122.820 -0.047 0.000 2.331 109 A HA 0.729 5.044 4.320 -0.007 0.000 0.283 109 A C 0.014 177.515 177.584 -0.137 0.000 1.142 109 A CA -0.254 51.779 52.037 -0.007 0.000 0.812 109 A CB 0.175 19.241 19.000 0.110 0.000 1.074 109 A HN 1.195 nan 8.150 nan 0.000 0.497 110 c N 1.164 119.668 118.600 -0.159 0.000 2.493 110 c HA 0.895 5.461 4.570 -0.007 0.000 0.326 110 c C 0.078 173.863 174.090 -0.508 0.000 1.200 110 c CA -0.396 55.615 56.329 -0.531 0.000 1.739 110 c CB 0.964 42.884 42.510 -0.983 0.000 2.300 110 c HN 1.011 nan 8.230 nan 0.000 0.500 111 E N 0.181 120.080 120.200 -0.502 0.000 2.400 111 E HA 0.527 4.873 4.350 -0.007 0.000 0.285 111 E C -0.347 176.245 176.600 -0.015 0.000 1.005 111 E CA 0.424 56.764 56.400 -0.100 0.000 0.816 111 E CB 1.808 31.484 29.700 -0.041 0.000 1.220 111 E HN 1.494 nan 8.360 nan 0.000 0.426 112 G N 2.541 111.437 108.800 0.159 0.000 2.566 112 G HA2 -0.170 3.785 3.960 -0.007 0.000 0.599 112 G HA3 -0.170 3.785 3.960 -0.007 0.000 0.599 112 G C -1.201 173.777 174.900 0.130 0.000 1.292 112 G CA -0.324 44.836 45.100 0.099 0.000 0.922 112 G HN 0.628 nan 8.290 nan 0.000 0.514 113 N N 1.040 119.779 118.700 0.066 0.000 2.491 113 N HA 0.553 5.289 4.740 -0.007 0.000 0.274 113 N C -1.700 173.826 175.510 0.028 0.000 1.023 113 N CA -1.111 51.969 53.050 0.050 0.000 0.902 113 N CB 1.438 39.943 38.487 0.029 0.000 1.267 113 N HN 0.702 nan 8.380 nan 0.000 0.503 114 P HA 0.022 nan 4.420 nan 0.000 0.272 114 P C -1.211 176.131 177.300 0.069 0.000 1.240 114 P CA -0.095 63.028 63.100 0.039 0.000 0.791 114 P CB 0.754 32.462 31.700 0.015 0.000 0.978 115 Y N 2.151 122.404 120.300 -0.079 0.000 2.600 115 Y HA 0.363 4.909 4.550 -0.006 0.000 0.351 115 Y C 0.035 175.847 175.900 -0.147 0.000 1.042 115 Y CA -0.415 57.621 58.100 -0.106 0.000 1.333 115 Y CB -0.334 38.056 38.460 -0.118 0.000 1.172 115 Y HN 0.255 nan 8.280 nan 0.000 0.517 116 V N 3.628 123.348 119.914 -0.322 0.000 3.141 116 V HA 0.760 4.876 4.120 -0.007 0.000 0.312 116 V C -2.975 172.834 176.094 -0.474 0.000 1.157 116 V CA -3.395 58.701 62.300 -0.340 0.000 1.041 116 V CB 2.010 33.714 31.823 -0.198 0.000 1.071 116 V HN 0.418 nan 8.190 nan 0.000 0.441 117 P HA 0.289 nan 4.420 nan 0.000 0.268 117 P C 0.417 177.261 177.300 -0.759 0.000 1.204 117 P CA 0.328 62.930 63.100 -0.830 0.000 0.768 117 P CB 0.999 31.832 31.700 -1.445 0.000 0.842 118 V N -0.365 119.229 119.914 -0.534 0.000 3.451 118 V HA 0.373 4.489 4.120 -0.007 0.000 0.288 118 V C -0.065 175.702 176.094 -0.545 0.000 1.502 118 V CA 0.448 62.491 62.300 -0.429 0.000 1.026 118 V CB -0.462 31.106 31.823 -0.425 0.000 0.840 118 V HN 0.457 nan 8.190 nan 0.000 0.437 119 H N -0.208 118.931 119.070 0.114 0.000 3.038 119 H HA 0.439 4.991 4.556 -0.007 0.000 0.362 119 H C -1.912 173.577 175.328 0.269 0.000 1.167 119 H CA -0.832 55.370 56.048 0.257 0.000 1.197 119 H CB 2.174 32.001 29.762 0.109 0.000 1.840 119 H HN 0.239 nan 8.280 nan 0.000 0.540 120 F N 2.121 122.187 119.950 0.193 0.000 2.404 120 F HA 0.103 4.627 4.527 -0.005 0.000 0.358 120 F C 0.970 176.748 175.800 -0.037 0.000 1.120 120 F CA -0.072 57.885 58.000 -0.071 0.000 1.144 120 F CB 0.608 39.158 39.000 -0.749 0.000 1.133 120 F HN 0.571 nan 8.300 nan 0.000 0.495 121 D N 3.502 123.735 120.400 -0.278 0.000 2.269 121 D HA 0.366 5.002 4.640 -0.007 0.000 0.220 121 D C -0.256 175.966 176.300 -0.129 0.000 0.962 121 D CA 1.112 55.028 54.000 -0.140 0.000 0.884 121 D CB 0.449 41.160 40.800 -0.148 0.000 1.023 121 D HN 0.578 nan 8.370 nan 0.000 0.484 122 A N -1.097 121.506 122.820 -0.361 0.000 2.544 122 A HA 0.554 4.870 4.320 -0.007 0.000 0.291 122 A C -1.310 176.156 177.584 -0.196 0.000 1.055 122 A CA -0.338 51.630 52.037 -0.116 0.000 0.651 122 A CB 0.753 19.722 19.000 -0.051 0.000 1.296 122 A HN 0.145 nan 8.150 nan 0.000 0.431 123 S N -0.276 115.483 115.700 0.100 0.000 2.503 123 S HA 0.884 5.350 4.470 -0.007 0.000 0.301 123 S C -0.476 174.177 174.600 0.089 0.000 1.087 123 S CA -0.508 57.759 58.200 0.113 0.000 1.042 123 S CB 1.435 64.780 63.200 0.241 0.000 1.043 123 S HN 1.527 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.976 119.914 0.103 0.000 2.409 124 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 124 V CA 0.000 62.363 62.300 0.106 0.000 1.235 124 V CB 0.000 31.852 31.823 0.048 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556