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 2e3w_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 0.000 176.609 176.600 0.016 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.018 122.228 120.200 0.018 0.000 2.360 2 E HA 0.060 4.408 4.350 -0.003 0.000 0.269 2 E C -0.288 176.329 176.600 0.030 0.000 1.022 2 E CA -0.145 56.269 56.400 0.023 0.000 0.887 2 E CB 0.762 30.475 29.700 0.022 0.000 0.990 2 E HN 0.554 nan 8.360 nan 0.000 0.426 3 T N 1.305 115.879 114.554 0.033 0.000 2.856 3 T HA 0.209 4.557 4.350 -0.003 0.000 0.306 3 T C 1.198 175.930 174.700 0.053 0.000 1.062 3 T CA -0.115 62.007 62.100 0.037 0.000 1.083 3 T CB 1.459 70.348 68.868 0.035 0.000 0.984 3 T HN 0.522 nan 8.240 nan 0.000 0.542 4 A N 1.875 124.727 122.820 0.054 0.000 1.902 4 A HA 0.165 4.483 4.320 -0.003 0.000 0.217 4 A C 2.678 180.329 177.584 0.111 0.000 1.181 4 A CA 1.815 53.899 52.037 0.079 0.000 0.623 4 A CB -1.519 17.517 19.000 0.061 0.000 0.818 4 A HN 1.275 nan 8.150 nan 0.000 0.443 5 A N -0.237 122.629 122.820 0.076 0.000 1.902 5 A HA 0.187 4.505 4.320 -0.003 0.000 0.217 5 A C 2.486 180.157 177.584 0.145 0.000 1.181 5 A CA 2.012 54.100 52.037 0.086 0.000 0.623 5 A CB -0.940 18.078 19.000 0.031 0.000 0.818 5 A HN 1.038 nan 8.150 nan 0.000 0.443 6 A N -0.272 122.608 122.820 0.101 0.000 1.930 6 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 6 A C 2.118 179.758 177.584 0.093 0.000 1.175 6 A CA 1.887 53.978 52.037 0.090 0.000 0.627 6 A CB -0.415 18.619 19.000 0.056 0.000 0.815 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 K N -1.402 119.056 120.400 0.096 0.000 2.057 7 K HA -0.161 4.157 4.320 -0.003 0.000 0.207 7 K C 1.785 178.432 176.600 0.079 0.000 1.049 7 K CA 1.610 57.938 56.287 0.067 0.000 0.931 7 K CB -0.340 32.203 32.500 0.071 0.000 0.714 7 K HN 0.394 nan 8.250 nan 0.000 0.440 8 F N 2.270 122.257 119.950 0.061 0.000 2.095 8 F HA -0.179 4.346 4.527 -0.004 0.000 0.298 8 F C 1.781 177.637 175.800 0.093 0.000 1.104 8 F CA 1.838 59.921 58.000 0.138 0.000 1.232 8 F CB -0.080 39.006 39.000 0.144 0.000 0.987 8 F HN 0.141 nan 8.300 nan 0.000 0.475 9 E N -0.013 120.336 120.200 0.249 0.000 2.038 9 E HA -0.289 4.060 4.350 -0.003 0.000 0.195 9 E C 2.352 178.946 176.600 -0.010 0.000 1.000 9 E CA 1.548 58.034 56.400 0.144 0.000 0.803 9 E CB -0.353 29.440 29.700 0.154 0.000 0.750 9 E HN 0.372 nan 8.360 nan 0.000 0.448 10 R N 0.885 121.371 120.500 -0.023 0.000 2.083 10 R HA -0.204 4.134 4.340 -0.003 0.000 0.237 10 R C 2.216 178.439 176.300 -0.127 0.000 1.137 10 R CA 1.794 57.866 56.100 -0.047 0.000 0.951 10 R CB 0.006 30.284 30.300 -0.037 0.000 0.851 10 R HN 0.231 nan 8.270 nan 0.000 0.434 11 Q N -1.526 118.070 119.800 -0.340 0.000 2.172 11 Q HA -0.102 4.236 4.340 -0.003 0.000 0.200 11 Q C 1.016 176.403 176.000 -1.022 0.000 0.964 11 Q CA 0.931 56.309 55.803 -0.707 0.000 0.855 11 Q CB 0.332 28.475 28.738 -0.992 0.000 0.918 11 Q HN 0.594 nan 8.270 nan 0.000 0.444 12 H N -2.106 116.649 119.070 -0.524 0.000 3.360 12 H HA 0.254 4.807 4.556 -0.004 0.000 0.262 12 H C 0.038 175.189 175.328 -0.296 0.000 1.149 12 H CA 0.009 55.648 56.048 -0.682 0.000 1.181 12 H CB 0.893 29.976 29.762 -1.131 0.000 1.564 12 H HN 0.087 nan 8.280 nan 0.000 0.565 13 M N 1.360 120.960 119.600 -0.000 0.000 2.238 13 M HA 0.219 4.697 4.480 -0.003 0.000 0.350 13 M C -0.513 175.880 176.300 0.155 0.000 1.138 13 M CA -0.258 55.100 55.300 0.097 0.000 1.040 13 M CB 1.633 34.298 32.600 0.107 0.000 1.639 13 M HN -0.034 nan 8.290 nan 0.000 0.451 14 D N 1.206 121.689 120.400 0.137 0.000 2.429 14 D HA 0.304 4.942 4.640 -0.003 0.000 0.255 14 D C -0.094 176.329 176.300 0.205 0.000 1.257 14 D CA -0.043 54.046 54.000 0.150 0.000 0.890 14 D CB 0.783 41.680 40.800 0.162 0.000 1.267 14 D HN 0.418 nan 8.370 nan 0.000 0.521 15 S N -0.084 115.694 115.700 0.129 0.000 2.603 15 S HA -0.056 4.412 4.470 -0.003 0.000 0.220 15 S C 1.743 176.394 174.600 0.085 0.000 0.967 15 S CA 0.493 58.760 58.200 0.111 0.000 0.920 15 S CB 0.110 63.359 63.200 0.081 0.000 0.773 15 S HN 0.522 nan 8.310 nan 0.000 0.529 16 S N 0.798 116.544 115.700 0.077 0.000 2.548 16 S HA 0.116 4.584 4.470 -0.003 0.000 0.215 16 S C 0.574 175.185 174.600 0.019 0.000 0.976 16 S CA -0.255 57.968 58.200 0.039 0.000 0.908 16 S CB 0.000 63.214 63.200 0.022 0.000 0.781 16 S HN 0.324 nan 8.310 nan 0.000 0.519 17 T N 0.896 115.462 114.554 0.019 0.000 2.903 17 T HA 0.485 4.833 4.350 -0.003 0.000 0.299 17 T C 0.814 175.439 174.700 -0.124 0.000 1.093 17 T CA -0.244 61.814 62.100 -0.070 0.000 1.002 17 T CB 1.808 70.611 68.868 -0.108 0.000 1.127 17 T HN 0.154 nan 8.240 nan 0.000 0.488 18 S N 0.033 115.647 115.700 -0.144 0.000 2.461 18 S HA 0.489 4.957 4.470 -0.003 0.000 0.228 18 S C 0.787 175.238 174.600 -0.249 0.000 1.005 18 S CA 0.256 58.385 58.200 -0.118 0.000 0.942 18 S CB -0.135 63.020 63.200 -0.075 0.000 0.776 18 S HN 1.328 nan 8.310 nan 0.000 0.514 19 A N 0.018 122.550 122.820 -0.480 0.000 2.567 19 A HA 0.737 5.055 4.320 -0.003 0.000 0.291 19 A C -0.590 176.591 177.584 -0.673 0.000 1.048 19 A CA -0.550 51.143 52.037 -0.573 0.000 0.661 19 A CB 0.068 18.920 19.000 -0.246 0.000 1.288 19 A HN 1.037 nan 8.150 nan 0.000 0.424 20 A N 0.418 122.824 122.820 -0.690 0.000 2.511 20 A HA 0.507 4.825 4.320 -0.003 0.000 0.242 20 A C 0.963 178.385 177.584 -0.269 0.000 1.069 20 A CA 0.724 52.376 52.037 -0.643 0.000 0.763 20 A CB -0.141 18.483 19.000 -0.626 0.000 1.001 20 A HN 1.396 nan 8.150 nan 0.000 0.498 21 S N 0.129 115.746 115.700 -0.138 0.000 2.502 21 S HA 0.218 4.686 4.470 -0.003 0.000 0.215 21 S C 0.698 175.285 174.600 -0.023 0.000 1.009 21 S CA 0.493 58.652 58.200 -0.067 0.000 0.908 21 S CB -0.129 63.041 63.200 -0.050 0.000 0.801 21 S HN 1.332 nan 8.310 nan 0.000 0.505 22 S N 0.183 115.890 115.700 0.011 0.000 2.588 22 S HA 0.362 4.830 4.470 -0.003 0.000 0.269 22 S C 0.755 175.394 174.600 0.067 0.000 1.157 22 S CA -0.011 58.209 58.200 0.034 0.000 0.824 22 S CB 1.139 64.362 63.200 0.038 0.000 1.126 22 S HN 0.106 nan 8.310 nan 0.000 0.464 23 S N 1.170 116.904 115.700 0.056 0.000 2.442 23 S HA -0.090 4.379 4.470 -0.003 0.000 0.236 23 S C 0.954 175.611 174.600 0.096 0.000 1.007 23 S CA 0.999 59.242 58.200 0.072 0.000 0.965 23 S CB -0.810 62.421 63.200 0.052 0.000 0.773 23 S HN 0.699 nan 8.310 nan 0.000 0.504 24 N N 0.395 119.146 118.700 0.085 0.000 2.398 24 N HA 0.093 4.831 4.740 -0.003 0.000 0.188 24 N C 0.921 176.474 175.510 0.072 0.000 1.122 24 N CA 0.296 53.388 53.050 0.071 0.000 0.866 24 N CB -0.433 38.076 38.487 0.036 0.000 0.970 24 N HN 0.638 nan 8.380 nan 0.000 0.462 25 Y N 1.261 121.553 120.300 -0.013 0.000 2.081 25 Y HA -0.333 4.215 4.550 -0.003 0.000 0.280 25 Y C 2.284 178.149 175.900 -0.058 0.000 1.163 25 Y CA 1.666 59.738 58.100 -0.046 0.000 1.135 25 Y CB -0.444 37.991 38.460 -0.041 0.000 0.970 25 Y HN 0.046 nan 8.280 nan 0.000 0.498 26 c N 0.872 119.521 118.600 0.083 0.000 2.429 26 c HA -0.178 4.390 4.570 -0.003 0.000 0.277 26 c C 2.503 176.512 174.090 -0.136 0.000 1.262 26 c CA 1.211 57.521 56.329 -0.032 0.000 1.733 26 c CB -1.411 41.179 42.510 0.134 0.000 2.010 26 c HN 0.647 nan 8.230 nan 0.000 0.483 27 N N 0.763 119.478 118.700 0.025 0.000 2.061 27 N HA -0.185 4.553 4.740 -0.003 0.000 0.193 27 N C 1.854 177.324 175.510 -0.066 0.000 1.030 27 N CA 1.287 54.376 53.050 0.066 0.000 0.856 27 N CB -0.723 37.820 38.487 0.093 0.000 1.023 27 N HN 0.615 nan 8.380 nan 0.000 0.424 28 Q N 0.103 119.816 119.800 -0.145 0.000 2.046 28 Q HA -0.059 4.279 4.340 -0.003 0.000 0.200 28 Q C 1.689 177.517 176.000 -0.285 0.000 0.975 28 Q CA 1.064 56.750 55.803 -0.194 0.000 0.836 28 Q CB -0.009 28.603 28.738 -0.210 0.000 0.896 28 Q HN 0.287 nan 8.270 nan 0.000 0.428 29 M N -0.306 119.005 119.600 -0.482 0.000 2.200 29 M HA -0.075 4.403 4.480 -0.003 0.000 0.265 29 M C 2.149 178.267 176.300 -0.304 0.000 1.066 29 M CA 0.903 55.844 55.300 -0.598 0.000 1.127 29 M CB -0.687 31.178 32.600 -1.223 0.000 1.379 29 M HN 0.226 nan 8.290 nan 0.000 0.420 30 M N -0.014 119.442 119.600 -0.239 0.000 2.159 30 M HA -0.182 4.296 4.480 -0.003 0.000 0.263 30 M C 2.079 178.329 176.300 -0.083 0.000 1.063 30 M CA 1.500 56.696 55.300 -0.173 0.000 1.110 30 M CB -1.280 31.021 32.600 -0.498 0.000 1.374 30 M HN 0.269 nan 8.290 nan 0.000 0.411 31 K N 0.032 120.387 120.400 -0.075 0.000 2.001 31 K HA -0.099 4.219 4.320 -0.003 0.000 0.208 31 K C 2.167 178.738 176.600 -0.049 0.000 1.048 31 K CA 1.725 57.994 56.287 -0.030 0.000 0.932 31 K CB 0.098 32.583 32.500 -0.025 0.000 0.715 31 K HN 0.128 nan 8.250 nan 0.000 0.437 32 S N 0.821 116.465 115.700 -0.093 0.000 2.359 32 S HA -0.098 4.371 4.470 -0.003 0.000 0.223 32 S C 1.617 176.176 174.600 -0.067 0.000 1.039 32 S CA 1.204 59.348 58.200 -0.094 0.000 1.042 32 S CB -0.202 62.909 63.200 -0.148 0.000 0.915 32 S HN 0.296 nan 8.310 nan 0.000 0.439 33 R N 1.633 122.094 120.500 -0.065 0.000 2.328 33 R HA 0.187 4.526 4.340 -0.003 0.000 0.206 33 R C -0.146 176.141 176.300 -0.021 0.000 0.990 33 R CA -0.018 56.067 56.100 -0.026 0.000 1.085 33 R CB -1.109 29.214 30.300 0.039 0.000 0.998 33 R HN 0.364 nan 8.270 nan 0.000 0.484 34 N N 0.321 119.010 118.700 -0.018 0.000 2.758 34 N HA -0.175 4.564 4.740 -0.003 0.000 0.248 34 N C 0.134 175.643 175.510 -0.003 0.000 1.076 34 N CA 0.583 53.631 53.050 -0.004 0.000 0.696 34 N CB -1.553 36.931 38.487 -0.005 0.000 0.979 34 N HN 0.305 nan 8.380 nan 0.000 0.550 35 L N -0.667 120.554 121.223 -0.004 0.000 2.667 35 L HA 0.149 4.487 4.340 -0.003 0.000 0.232 35 L C 1.455 178.357 176.870 0.053 0.000 1.138 35 L CA 0.974 55.810 54.840 -0.007 0.000 0.921 35 L CB 0.163 42.188 42.059 -0.056 0.000 1.180 35 L HN 0.308 nan 8.230 nan 0.000 0.487 36 T N -6.075 108.531 114.554 0.087 0.000 3.288 36 T HA 0.168 4.517 4.350 -0.003 0.000 0.293 36 T C 1.348 176.174 174.700 0.210 0.000 1.008 36 T CA -0.503 61.700 62.100 0.173 0.000 0.929 36 T CB 0.311 69.306 68.868 0.211 0.000 1.152 36 T HN -0.128 nan 8.240 nan 0.000 0.517 37 K N 1.955 122.429 120.400 0.123 0.000 2.002 37 K HA -0.032 4.287 4.320 -0.003 0.000 0.209 37 K C 0.964 177.671 176.600 0.178 0.000 1.048 37 K CA 1.613 57.977 56.287 0.128 0.000 0.930 37 K CB -0.081 32.455 32.500 0.059 0.000 0.714 37 K HN 0.437 nan 8.250 nan 0.000 0.438 38 D N -0.998 119.403 120.400 0.003 0.000 2.449 38 D HA 0.070 4.708 4.640 -0.003 0.000 0.210 38 D C 0.345 176.179 176.300 -0.777 0.000 1.094 38 D CA 0.095 53.964 54.000 -0.218 0.000 0.846 38 D CB 1.259 41.980 40.800 -0.131 0.000 1.003 38 D HN 0.019 nan 8.370 nan 0.000 0.504 39 R N -0.460 119.735 120.500 -0.508 0.000 2.690 39 R HA 0.328 4.666 4.340 -0.003 0.000 0.269 39 R C -1.572 174.693 176.300 -0.060 0.000 1.037 39 R CA -0.578 55.242 56.100 -0.467 0.000 0.877 39 R CB 1.435 31.576 30.300 -0.266 0.000 1.255 39 R HN -0.092 nan 8.270 nan 0.000 0.467 40 c N 2.650 121.285 118.600 0.059 0.000 2.464 40 c HA 0.261 4.829 4.570 -0.003 0.000 0.370 40 c C 0.470 174.642 174.090 0.137 0.000 1.267 40 c CA -0.532 55.897 56.329 0.167 0.000 1.781 40 c CB -0.220 42.364 42.510 0.123 0.000 2.431 40 c HN 0.613 nan 8.230 nan 0.000 0.556 41 K N 4.545 125.047 120.400 0.171 0.000 2.436 41 K HA 0.056 4.374 4.320 -0.003 0.000 0.282 41 K C -1.571 175.148 176.600 0.199 0.000 1.044 41 K CA -0.697 55.662 56.287 0.119 0.000 1.028 41 K CB 0.702 33.233 32.500 0.052 0.000 0.919 41 K HN 0.350 nan 8.250 nan 0.000 0.474 42 P HA -0.140 nan 4.420 nan 0.000 0.215 42 P C -0.540 176.868 177.300 0.179 0.000 1.157 42 P CA 0.723 63.895 63.100 0.120 0.000 0.868 42 P CB 0.310 32.047 31.700 0.062 0.000 0.788 43 V N -0.981 119.005 119.914 0.120 0.000 2.760 43 V HA 0.531 4.650 4.120 -0.003 0.000 0.309 43 V C -0.746 175.347 176.094 -0.002 0.000 1.077 43 V CA -0.571 61.778 62.300 0.083 0.000 0.910 43 V CB 1.953 33.813 31.823 0.061 0.000 1.008 43 V HN -0.040 nan 8.190 nan 0.000 0.424 44 N N 1.081 119.731 118.700 -0.084 0.000 2.452 44 N HA 0.516 5.254 4.740 -0.003 0.000 0.277 44 N C -1.205 174.071 175.510 -0.391 0.000 1.078 44 N CA -0.278 52.614 53.050 -0.263 0.000 0.947 44 N CB 2.261 40.503 38.487 -0.408 0.000 1.655 44 N HN 0.635 nan 8.380 nan 0.000 0.490 45 T N 2.752 116.990 114.554 -0.528 0.000 2.794 45 T HA 0.512 4.860 4.350 -0.003 0.000 0.280 45 T C -0.793 173.439 174.700 -0.780 0.000 0.987 45 T CA -0.108 61.609 62.100 -0.638 0.000 0.993 45 T CB 0.204 68.475 68.868 -0.996 0.000 0.939 45 T HN 0.250 nan 8.240 nan 0.000 0.449 46 F N 1.462 121.226 119.950 -0.310 0.000 2.450 46 F HA 0.573 5.099 4.527 -0.002 0.000 0.332 46 F C 0.058 175.562 175.800 -0.493 0.000 1.093 46 F CA -1.026 56.780 58.000 -0.323 0.000 1.003 46 F CB 1.498 40.407 39.000 -0.152 0.000 1.151 46 F HN 0.170 nan 8.300 nan 0.000 0.474 47 V N 3.091 122.874 119.914 -0.219 0.000 2.370 47 V HA 0.220 4.338 4.120 -0.003 0.000 0.283 47 V C -0.259 175.701 176.094 -0.224 0.000 1.023 47 V CA -0.859 61.316 62.300 -0.209 0.000 0.857 47 V CB 0.956 32.787 31.823 0.014 0.000 0.985 47 V HN 0.632 nan 8.190 nan 0.000 0.443 48 H N 4.165 123.274 119.070 0.066 0.000 2.553 48 H HA 0.515 5.070 4.556 -0.002 0.000 0.222 48 H C -0.136 175.215 175.328 0.040 0.000 1.779 48 H CA -0.179 55.892 56.048 0.039 0.000 1.241 48 H CB 0.165 29.922 29.762 -0.008 0.000 1.647 48 H HN 0.635 nan 8.280 nan 0.000 0.523 49 E N 0.441 120.715 120.200 0.124 0.000 2.446 49 E HA 0.206 4.554 4.350 -0.003 0.000 0.276 49 E C -0.064 176.591 176.600 0.091 0.000 0.969 49 E CA -0.800 55.659 56.400 0.097 0.000 0.800 49 E CB 1.740 31.491 29.700 0.084 0.000 1.341 49 E HN 0.345 nan 8.360 nan 0.000 0.460 50 S N 0.116 115.861 115.700 0.074 0.000 2.573 50 S HA 0.002 4.470 4.470 -0.003 0.000 0.277 50 S C 1.243 175.889 174.600 0.077 0.000 1.346 50 S CA -0.463 57.777 58.200 0.068 0.000 1.034 50 S CB 0.520 63.751 63.200 0.052 0.000 0.879 50 S HN 0.548 nan 8.310 nan 0.000 0.528 51 L N 2.683 123.953 121.223 0.078 0.000 2.042 51 L HA -0.021 4.317 4.340 -0.003 0.000 0.210 51 L C 2.616 179.523 176.870 0.062 0.000 1.076 51 L CA 2.487 57.379 54.840 0.087 0.000 0.749 51 L CB -1.592 40.516 42.059 0.081 0.000 0.893 51 L HN 0.964 nan 8.230 nan 0.000 0.432 52 A N -0.924 121.923 122.820 0.045 0.000 1.908 52 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 52 A C 2.004 179.602 177.584 0.024 0.000 1.181 52 A CA 1.979 54.032 52.037 0.028 0.000 0.627 52 A CB -0.869 18.146 19.000 0.025 0.000 0.818 52 A HN 0.534 nan 8.150 nan 0.000 0.445 53 D N -0.530 119.892 120.400 0.037 0.000 2.144 53 D HA -0.076 4.562 4.640 -0.003 0.000 0.200 53 D C 2.024 178.342 176.300 0.030 0.000 0.978 53 D CA 1.280 55.300 54.000 0.035 0.000 0.833 53 D CB -0.259 40.569 40.800 0.047 0.000 0.961 53 D HN 0.229 nan 8.370 nan 0.000 0.470 54 V N 0.612 120.558 119.914 0.055 0.000 2.379 54 V HA -0.214 3.904 4.120 -0.003 0.000 0.245 54 V C 2.369 178.453 176.094 -0.018 0.000 1.044 54 V CA 1.418 63.757 62.300 0.064 0.000 1.036 54 V CB -0.506 31.419 31.823 0.169 0.000 0.664 54 V HN 0.181 nan 8.190 nan 0.000 0.453 55 Q N 0.067 119.851 119.800 -0.026 0.000 2.135 55 Q HA -0.179 4.160 4.340 -0.003 0.000 0.204 55 Q C 2.356 178.292 176.000 -0.106 0.000 0.981 55 Q CA 1.707 57.457 55.803 -0.088 0.000 0.856 55 Q CB -0.430 28.277 28.738 -0.051 0.000 0.902 55 Q HN 0.675 nan 8.270 nan 0.000 0.425 56 A N 0.322 123.101 122.820 -0.068 0.000 2.070 56 A HA -0.117 4.201 4.320 -0.003 0.000 0.220 56 A C 2.238 179.742 177.584 -0.134 0.000 1.159 56 A CA 0.989 52.980 52.037 -0.077 0.000 0.656 56 A CB -0.477 18.502 19.000 -0.035 0.000 0.800 56 A HN 0.221 nan 8.150 nan 0.000 0.453 57 V N -0.841 118.989 119.914 -0.139 0.000 2.568 57 V HA -0.324 3.794 4.120 -0.003 0.000 0.253 57 V C 2.343 178.278 176.094 -0.265 0.000 1.072 57 V CA 1.849 64.045 62.300 -0.173 0.000 1.084 57 V CB -1.224 30.536 31.823 -0.106 0.000 0.676 57 V HN 0.713 nan 8.190 nan 0.000 0.469 58 c N 0.810 119.197 118.600 -0.354 0.000 2.443 58 c HA -0.032 4.536 4.570 -0.003 0.000 0.290 58 c C 2.386 176.036 174.090 -0.733 0.000 1.476 58 c CA 1.099 57.030 56.329 -0.663 0.000 1.772 58 c CB -1.588 40.621 42.510 -0.503 0.000 1.714 58 c HN 0.737 nan 8.230 nan 0.000 0.562 59 S N -1.495 113.979 115.700 -0.376 0.000 2.663 59 S HA 0.238 4.706 4.470 -0.003 0.000 0.243 59 S C 0.283 174.804 174.600 -0.132 0.000 1.009 59 S CA -0.431 57.640 58.200 -0.214 0.000 0.988 59 S CB 0.001 63.142 63.200 -0.098 0.000 0.896 59 S HN 0.696 nan 8.310 nan 0.000 0.502 60 Q N 1.105 120.775 119.800 -0.217 0.000 3.042 60 Q HA 0.438 4.776 4.340 -0.003 0.000 0.201 60 Q C -0.531 175.431 176.000 -0.063 0.000 1.156 60 Q CA -0.822 54.684 55.803 -0.495 0.000 0.440 60 Q CB 0.117 28.245 28.738 -1.016 0.000 5.406 60 Q HN 0.145 nan 8.270 nan 0.000 0.316 61 K N 1.864 122.204 120.400 -0.100 0.000 2.316 61 K HA 0.097 4.415 4.320 -0.003 0.000 0.289 61 K C -0.829 175.794 176.600 0.038 0.000 1.070 61 K CA -0.013 56.353 56.287 0.131 0.000 0.928 61 K CB 0.191 32.791 32.500 0.167 0.000 1.039 61 K HN 0.272 nan 8.250 nan 0.000 0.480 62 N N 3.330 122.008 118.700 -0.036 0.000 2.470 62 N HA 0.203 4.941 4.740 -0.003 0.000 0.268 62 N C -1.156 174.198 175.510 -0.259 0.000 1.136 62 N CA -0.289 52.521 53.050 -0.400 0.000 0.961 62 N CB 0.508 38.824 38.487 -0.285 0.000 1.067 62 N HN 0.328 nan 8.380 nan 0.000 0.468 63 V N 0.524 120.254 119.914 -0.307 0.000 3.078 63 V HA 0.893 5.011 4.120 -0.003 0.000 0.311 63 V C 0.094 176.083 176.094 -0.176 0.000 1.138 63 V CA -1.415 60.778 62.300 -0.179 0.000 1.007 63 V CB 0.994 32.740 31.823 -0.129 0.000 1.045 63 V HN 0.739 nan 8.190 nan 0.000 0.432 64 A N 1.324 124.075 122.820 -0.115 0.000 2.483 64 A HA 0.470 4.789 4.320 -0.003 0.000 0.238 64 A C 0.522 178.057 177.584 -0.082 0.000 1.070 64 A CA 0.133 52.116 52.037 -0.091 0.000 0.770 64 A CB -0.362 18.602 19.000 -0.061 0.000 1.008 64 A HN 1.253 nan 8.150 nan 0.000 0.497 65 c N 1.608 120.169 118.600 -0.065 0.000 2.520 65 c HA 0.257 4.825 4.570 -0.003 0.000 0.376 65 c C 2.012 176.089 174.090 -0.020 0.000 1.268 65 c CA -0.652 55.657 56.329 -0.035 0.000 2.414 65 c CB 0.550 43.050 42.510 -0.017 0.000 2.521 65 c HN 1.028 nan 8.230 nan 0.000 0.618 66 K N 1.406 121.807 120.400 0.002 0.000 2.113 66 K HA -0.195 4.123 4.320 -0.003 0.000 0.208 66 K C 1.490 178.089 176.600 -0.002 0.000 1.047 66 K CA 2.143 58.433 56.287 0.005 0.000 0.928 66 K CB -0.340 32.176 32.500 0.026 0.000 0.716 66 K HN 0.826 nan 8.250 nan 0.000 0.446 67 N N -0.824 117.871 118.700 -0.009 0.000 2.461 67 N HA -0.029 4.709 4.740 -0.003 0.000 0.188 67 N C 0.944 176.438 175.510 -0.025 0.000 1.134 67 N CA 0.458 53.495 53.050 -0.021 0.000 0.878 67 N CB 0.509 38.971 38.487 -0.041 0.000 0.972 67 N HN 0.168 nan 8.380 nan 0.000 0.456 68 G N 0.063 108.847 108.800 -0.026 0.000 2.195 68 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.246 68 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.246 68 G C -0.092 174.789 174.900 -0.032 0.000 0.984 68 G CA -0.070 45.014 45.100 -0.027 0.000 0.633 68 G HN 0.477 nan 8.290 nan 0.000 0.525 69 Q N 0.073 119.852 119.800 -0.036 0.000 2.492 69 Q HA 0.457 4.796 4.340 -0.003 0.000 0.238 69 Q C 1.500 177.473 176.000 -0.045 0.000 1.045 69 Q CA 0.884 56.666 55.803 -0.035 0.000 0.934 69 Q CB 0.484 29.200 28.738 -0.037 0.000 1.276 69 Q HN 0.507 nan 8.270 nan 0.000 0.521 70 T N -2.796 111.734 114.554 -0.041 0.000 3.129 70 T HA 0.056 4.404 4.350 -0.003 0.000 0.267 70 T C 0.374 175.022 174.700 -0.087 0.000 1.018 70 T CA -0.393 61.667 62.100 -0.067 0.000 0.903 70 T CB -0.054 68.785 68.868 -0.049 0.000 1.067 70 T HN 0.606 nan 8.240 nan 0.000 0.549 71 N N 0.579 119.256 118.700 -0.039 0.000 2.320 71 N HA 0.158 4.896 4.740 -0.003 0.000 0.237 71 N C -0.365 175.130 175.510 -0.025 0.000 1.129 71 N CA -0.451 52.626 53.050 0.044 0.000 0.854 71 N CB -0.792 37.782 38.487 0.145 0.000 1.083 71 N HN 0.292 nan 8.380 nan 0.000 0.504 72 c N 0.569 119.038 118.600 -0.219 0.000 2.364 72 c HA 0.560 5.129 4.570 -0.003 0.000 0.356 72 c C -0.604 173.157 174.090 -0.549 0.000 1.201 72 c CA -0.345 55.860 56.329 -0.207 0.000 2.227 72 c CB -0.377 42.054 42.510 -0.132 0.000 2.387 72 c HN 0.415 nan 8.230 nan 0.000 0.546 73 Y N 0.668 120.909 120.300 -0.099 0.000 2.457 73 Y HA 0.454 5.003 4.550 -0.002 0.000 0.343 73 Y C -0.060 175.760 175.900 -0.133 0.000 0.994 73 Y CA -0.435 57.600 58.100 -0.108 0.000 1.031 73 Y CB 1.198 39.587 38.460 -0.119 0.000 1.246 73 Y HN 0.609 nan 8.280 nan 0.000 0.449 74 Q N 2.327 122.121 119.800 -0.010 0.000 2.307 74 Q HA 0.470 4.808 4.340 -0.003 0.000 0.262 74 Q C -0.518 175.464 176.000 -0.031 0.000 0.961 74 Q CA -0.831 54.953 55.803 -0.032 0.000 0.882 74 Q CB 1.159 29.867 28.738 -0.051 0.000 1.264 74 Q HN 0.798 nan 8.270 nan 0.000 0.446 75 S N 3.354 119.062 115.700 0.014 0.000 2.552 75 S HA -0.008 4.461 4.470 -0.003 0.000 0.289 75 S C 0.444 175.161 174.600 0.196 0.000 1.304 75 S CA -0.266 57.952 58.200 0.029 0.000 1.063 75 S CB 0.320 63.569 63.200 0.082 0.000 0.848 75 S HN 0.657 nan 8.310 nan 0.000 0.499 76 Y N 2.072 122.458 120.300 0.145 0.000 2.224 76 Y HA 0.091 4.640 4.550 -0.003 0.000 0.289 76 Y C 1.942 177.990 175.900 0.247 0.000 1.146 76 Y CA 0.681 58.870 58.100 0.148 0.000 1.182 76 Y CB -0.801 37.712 38.460 0.088 0.000 0.983 76 Y HN 0.709 nan 8.280 nan 0.000 0.524 77 S N -0.524 115.375 115.700 0.332 0.000 2.638 77 S HA 0.400 4.868 4.470 -0.003 0.000 0.298 77 S C 0.098 174.649 174.600 -0.083 0.000 1.111 77 S CA -0.616 57.674 58.200 0.149 0.000 1.027 77 S CB 0.582 63.840 63.200 0.097 0.000 1.064 77 S HN 0.337 nan 8.310 nan 0.000 0.525 78 T N 1.713 116.065 114.554 -0.336 0.000 2.856 78 T HA 0.508 4.856 4.350 -0.003 0.000 0.306 78 T C -0.057 174.576 174.700 -0.111 0.000 1.062 78 T CA -0.309 61.569 62.100 -0.370 0.000 1.083 78 T CB 0.113 68.784 68.868 -0.328 0.000 0.984 78 T HN 0.574 nan 8.240 nan 0.000 0.542 79 M N 1.633 121.198 119.600 -0.057 0.000 2.572 79 M HA 0.372 4.850 4.480 -0.003 0.000 0.299 79 M C 0.082 176.399 176.300 0.029 0.000 1.205 79 M CA -0.906 54.401 55.300 0.012 0.000 0.876 79 M CB 2.637 35.266 32.600 0.048 0.000 1.728 79 M HN 0.770 nan 8.290 nan 0.000 0.458 80 S N 3.227 118.963 115.700 0.060 0.000 2.510 80 S HA 0.582 5.051 4.470 -0.003 0.000 0.279 80 S C -0.634 174.038 174.600 0.120 0.000 1.284 80 S CA -0.553 57.708 58.200 0.102 0.000 1.059 80 S CB -0.201 63.078 63.200 0.131 0.000 0.901 80 S HN 0.557 nan 8.310 nan 0.000 0.491 81 I N 1.688 122.318 120.570 0.100 0.000 2.969 81 I HA 0.702 4.870 4.170 -0.003 0.000 0.307 81 I C -1.014 175.129 176.117 0.042 0.000 1.149 81 I CA -0.765 60.528 61.300 -0.012 0.000 1.008 81 I CB 2.496 40.492 38.000 -0.007 0.000 1.232 81 I HN 0.365 nan 8.210 nan 0.000 0.435 82 T N 2.088 116.634 114.554 -0.013 0.000 2.840 82 T HA 0.308 4.656 4.350 -0.003 0.000 0.287 82 T C -1.083 173.656 174.700 0.065 0.000 0.991 82 T CA -0.200 61.946 62.100 0.076 0.000 0.964 82 T CB 1.287 70.230 68.868 0.125 0.000 0.954 82 T HN 0.663 nan 8.240 nan 0.000 0.438 83 D N 1.456 121.887 120.400 0.051 0.000 2.225 83 D HA 0.428 5.066 4.640 -0.003 0.000 0.248 83 D C -0.700 175.660 176.300 0.099 0.000 1.096 83 D CA -0.314 53.704 54.000 0.031 0.000 0.863 83 D CB 0.604 41.422 40.800 0.030 0.000 1.156 83 D HN 0.501 nan 8.370 nan 0.000 0.450 84 c N 4.752 123.403 118.600 0.085 0.000 2.319 84 c HA 0.641 5.210 4.570 -0.003 0.000 0.323 84 c C -0.019 174.195 174.090 0.207 0.000 1.277 84 c CA -0.800 55.615 56.329 0.143 0.000 1.517 84 c CB 0.095 42.622 42.510 0.029 0.000 2.206 84 c HN 0.515 nan 8.230 nan 0.000 0.486 85 R N 1.793 122.481 120.500 0.312 0.000 2.673 85 R HA 0.364 4.703 4.340 -0.003 0.000 0.281 85 R C -0.766 175.658 176.300 0.206 0.000 0.991 85 R CA -0.621 55.639 56.100 0.267 0.000 0.896 85 R CB 1.991 32.368 30.300 0.129 0.000 1.201 85 R HN 0.737 nan 8.270 nan 0.000 0.457 86 E N 1.665 121.875 120.200 0.017 0.000 2.413 86 E HA -0.003 4.345 4.350 -0.003 0.000 0.263 86 E C 0.262 176.793 176.600 -0.115 0.000 1.015 86 E CA 0.465 56.698 56.400 -0.277 0.000 0.916 86 E CB 0.790 30.327 29.700 -0.272 0.000 0.947 86 E HN 0.515 nan 8.360 nan 0.000 0.440 87 T N -0.821 113.654 114.554 -0.132 0.000 2.897 87 T HA 0.308 4.656 4.350 -0.003 0.000 0.278 87 T C 1.365 176.028 174.700 -0.061 0.000 0.981 87 T CA -0.410 61.654 62.100 -0.060 0.000 0.973 87 T CB 1.456 70.301 68.868 -0.038 0.000 1.092 87 T HN 0.459 nan 8.240 nan 0.000 0.543 88 G N 0.261 109.041 108.800 -0.034 0.000 2.450 88 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.220 88 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.220 88 G C 1.524 176.405 174.900 -0.032 0.000 1.130 88 G CA 0.765 45.849 45.100 -0.027 0.000 0.760 88 G HN 0.704 nan 8.290 nan 0.000 0.557 89 S N -0.204 115.474 115.700 -0.036 0.000 2.561 89 S HA 0.140 4.608 4.470 -0.003 0.000 0.225 89 S C 1.304 175.874 174.600 -0.050 0.000 0.977 89 S CA 0.049 58.228 58.200 -0.035 0.000 0.926 89 S CB 0.061 63.245 63.200 -0.027 0.000 0.769 89 S HN 0.295 nan 8.310 nan 0.000 0.533 90 S N 2.088 117.742 115.700 -0.078 0.000 2.510 90 S HA 0.319 4.787 4.470 -0.003 0.000 0.279 90 S C -0.340 174.226 174.600 -0.056 0.000 1.284 90 S CA -0.227 57.911 58.200 -0.104 0.000 1.059 90 S CB 0.192 63.271 63.200 -0.202 0.000 0.901 90 S HN 0.352 nan 8.310 nan 0.000 0.491 91 K N 4.453 124.835 120.400 -0.031 0.000 2.656 91 K HA 0.132 4.450 4.320 -0.003 0.000 0.253 91 K C -1.448 175.174 176.600 0.037 0.000 1.002 91 K CA -0.678 55.616 56.287 0.011 0.000 0.880 91 K CB 0.747 33.248 32.500 0.001 0.000 1.232 91 K HN 0.713 nan 8.250 nan 0.000 0.456 92 Y N 5.761 126.046 120.300 -0.027 0.000 2.811 92 Y HA -0.006 4.542 4.550 -0.002 0.000 0.334 92 Y C -1.440 174.455 175.900 -0.008 0.000 1.247 92 Y CA -0.381 57.712 58.100 -0.011 0.000 1.526 92 Y CB 0.798 39.256 38.460 -0.003 0.000 1.284 92 Y HN 0.517 nan 8.280 nan 0.000 0.586 93 P HA 0.084 nan 4.420 nan 0.000 0.256 93 P C -1.193 175.886 177.300 -0.369 0.000 1.384 93 P CA 0.385 62.844 63.100 -1.069 0.000 0.879 93 P CB -0.099 31.016 31.700 -0.976 0.000 1.403 94 N N -0.070 118.517 118.700 -0.189 0.000 3.194 94 N HA 0.162 4.900 4.740 -0.003 0.000 0.271 94 N C -0.373 175.108 175.510 -0.047 0.000 1.308 94 N CA -0.389 52.606 53.050 -0.092 0.000 1.042 94 N CB -0.050 38.391 38.487 -0.076 0.000 1.310 94 N HN 0.060 nan 8.380 nan 0.000 0.502 95 c N 1.214 119.808 118.600 -0.009 0.000 2.689 95 c HA 0.644 5.212 4.570 -0.003 0.000 0.409 95 c C 0.956 175.003 174.090 -0.071 0.000 1.293 95 c CA -0.556 55.755 56.329 -0.029 0.000 2.136 95 c CB -0.611 41.971 42.510 0.121 0.000 2.719 95 c HN 0.619 nan 8.230 nan 0.000 0.644 96 A N 2.059 124.724 122.820 -0.259 0.000 2.437 96 A HA 0.743 5.061 4.320 -0.003 0.000 0.293 96 A C -1.557 175.823 177.584 -0.341 0.000 1.038 96 A CA -0.365 51.579 52.037 -0.155 0.000 0.708 96 A CB 0.689 19.636 19.000 -0.089 0.000 1.251 96 A HN 0.778 nan 8.150 nan 0.000 0.409 97 Y N 0.892 121.212 120.300 0.034 0.000 2.462 97 Y HA 0.538 5.085 4.550 -0.004 0.000 0.346 97 Y C 0.328 176.258 175.900 0.051 0.000 0.976 97 Y CA -0.590 57.537 58.100 0.046 0.000 1.044 97 Y CB 2.250 40.746 38.460 0.059 0.000 1.230 97 Y HN 0.714 nan 8.280 nan 0.000 0.455 98 K N 1.402 121.920 120.400 0.198 0.000 2.205 98 K HA 0.406 4.724 4.320 -0.003 0.000 0.279 98 K C -0.923 175.784 176.600 0.178 0.000 1.027 98 K CA -0.229 56.146 56.287 0.147 0.000 0.932 98 K CB 0.690 33.249 32.500 0.098 0.000 1.032 98 K HN 0.696 nan 8.250 nan 0.000 0.466 99 T N 3.142 117.787 114.554 0.151 0.000 2.749 99 T HA 0.237 4.585 4.350 -0.003 0.000 0.287 99 T C -0.966 173.792 174.700 0.098 0.000 0.970 99 T CA -0.413 61.780 62.100 0.155 0.000 0.980 99 T CB 1.263 70.232 68.868 0.169 0.000 0.924 99 T HN 0.527 nan 8.240 nan 0.000 0.456 100 T N 4.407 119.013 114.554 0.087 0.000 2.864 100 T HA 0.305 4.653 4.350 -0.003 0.000 0.299 100 T C -0.417 174.306 174.700 0.039 0.000 1.011 100 T CA -0.725 61.408 62.100 0.055 0.000 0.975 100 T CB 1.389 70.290 68.868 0.054 0.000 0.962 100 T HN 0.392 nan 8.240 nan 0.000 0.448 101 Q N 2.230 122.039 119.800 0.014 0.000 2.259 101 Q HA 0.715 5.053 4.340 -0.003 0.000 0.249 101 Q C -0.925 175.084 176.000 0.015 0.000 0.914 101 Q CA -0.294 55.510 55.803 0.001 0.000 0.904 101 Q CB 1.488 30.198 28.738 -0.045 0.000 1.213 101 Q HN 0.882 nan 8.270 nan 0.000 0.428 102 A N 3.732 126.568 122.820 0.027 0.000 2.599 102 A HA 0.623 4.941 4.320 -0.003 0.000 0.290 102 A C -1.536 176.064 177.584 0.028 0.000 1.101 102 A CA -0.854 51.199 52.037 0.026 0.000 0.674 102 A CB 1.295 20.316 19.000 0.034 0.000 1.277 102 A HN 0.791 nan 8.150 nan 0.000 0.419 103 N N 0.843 119.551 118.700 0.014 0.000 2.524 103 N HA 0.541 5.279 4.740 -0.003 0.000 0.261 103 N C -1.101 174.394 175.510 -0.024 0.000 0.998 103 N CA -0.510 52.538 53.050 -0.002 0.000 0.915 103 N CB 1.510 39.989 38.487 -0.012 0.000 1.187 103 N HN 0.494 nan 8.380 nan 0.000 0.507 104 K N 0.838 121.221 120.400 -0.029 0.000 2.509 104 K HA 0.367 4.685 4.320 -0.003 0.000 0.266 104 K C -0.971 175.579 176.600 -0.083 0.000 0.987 104 K CA -0.849 55.417 56.287 -0.035 0.000 0.868 104 K CB 1.381 33.912 32.500 0.051 0.000 1.421 104 K HN 0.496 nan 8.250 nan 0.000 0.444 105 H N 0.762 119.862 119.070 0.050 0.000 2.707 105 H HA 0.219 4.774 4.556 -0.003 0.000 0.359 105 H C 0.349 175.693 175.328 0.027 0.000 1.113 105 H CA -0.072 56.000 56.048 0.040 0.000 1.422 105 H CB 0.361 30.141 29.762 0.030 0.000 1.443 105 H HN 0.422 nan 8.280 nan 0.000 0.591 106 I N 0.023 120.662 120.570 0.116 0.000 2.607 106 I HA 0.536 4.704 4.170 -0.003 0.000 0.305 106 I C -0.778 175.256 176.117 -0.139 0.000 0.995 106 I CA -0.862 60.427 61.300 -0.018 0.000 1.148 106 I CB 1.596 39.637 38.000 0.068 0.000 1.323 106 I HN 0.397 nan 8.210 nan 0.000 0.461 107 I N 5.975 126.322 120.570 -0.372 0.000 2.418 107 I HA 0.467 4.635 4.170 -0.003 0.000 0.287 107 I C -0.464 175.376 176.117 -0.462 0.000 1.008 107 I CA -0.916 60.194 61.300 -0.316 0.000 1.104 107 I CB 1.919 39.778 38.000 -0.235 0.000 1.264 107 I HN 0.556 nan 8.210 nan 0.000 0.438 108 V N 2.696 122.457 119.914 -0.254 0.000 2.864 108 V HA 0.929 5.048 4.120 -0.003 0.000 0.314 108 V C -0.029 176.019 176.094 -0.076 0.000 1.073 108 V CA -0.708 61.465 62.300 -0.211 0.000 0.956 108 V CB 1.720 33.415 31.823 -0.213 0.000 1.023 108 V HN 0.738 nan 8.190 nan 0.000 0.435 109 A N 2.251 125.061 122.820 -0.016 0.000 2.309 109 A HA 0.762 5.080 4.320 -0.003 0.000 0.298 109 A C -0.079 177.438 177.584 -0.112 0.000 1.165 109 A CA -0.314 51.736 52.037 0.022 0.000 0.821 109 A CB 0.434 19.502 19.000 0.113 0.000 1.102 109 A HN 1.168 nan 8.150 nan 0.000 0.500 110 c N 1.024 119.522 118.600 -0.171 0.000 2.561 110 c HA 0.893 5.462 4.570 -0.003 0.000 0.319 110 c C 0.065 173.819 174.090 -0.559 0.000 1.198 110 c CA -0.406 55.596 56.329 -0.545 0.000 1.665 110 c CB 1.104 42.995 42.510 -1.032 0.000 2.258 110 c HN 1.011 nan 8.230 nan 0.000 0.493 111 E N 0.208 120.100 120.200 -0.513 0.000 2.390 111 E HA 0.559 4.907 4.350 -0.003 0.000 0.280 111 E C -0.371 176.209 176.600 -0.033 0.000 0.992 111 E CA 0.249 56.567 56.400 -0.137 0.000 0.790 111 E CB 2.076 31.755 29.700 -0.035 0.000 1.248 111 E HN 1.447 nan 8.360 nan 0.000 0.447 112 G N 2.136 111.028 108.800 0.153 0.000 2.592 112 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.684 112 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.684 112 G C -1.243 173.749 174.900 0.153 0.000 1.291 112 G CA -0.306 44.860 45.100 0.109 0.000 0.891 112 G HN 0.635 nan 8.290 nan 0.000 0.544 113 N N 1.048 119.796 118.700 0.082 0.000 2.576 113 N HA 0.544 5.283 4.740 -0.003 0.000 0.269 113 N C -1.822 173.711 175.510 0.038 0.000 1.058 113 N CA -1.151 51.936 53.050 0.061 0.000 0.860 113 N CB 1.308 39.816 38.487 0.035 0.000 1.249 113 N HN 0.669 nan 8.380 nan 0.000 0.525 114 P HA 0.045 nan 4.420 nan 0.000 0.272 114 P C -1.263 176.088 177.300 0.086 0.000 1.230 114 P CA -0.081 63.048 63.100 0.049 0.000 0.788 114 P CB 0.735 32.448 31.700 0.022 0.000 0.949 115 Y N 2.305 122.563 120.300 -0.069 0.000 2.556 115 Y HA 0.364 4.911 4.550 -0.004 0.000 0.352 115 Y C 0.058 175.880 175.900 -0.130 0.000 1.006 115 Y CA -0.358 57.686 58.100 -0.093 0.000 1.277 115 Y CB -0.121 38.275 38.460 -0.107 0.000 1.136 115 Y HN 0.253 nan 8.280 nan 0.000 0.523 116 V N 3.924 123.663 119.914 -0.292 0.000 3.141 116 V HA 0.767 4.885 4.120 -0.003 0.000 0.312 116 V C -2.961 172.873 176.094 -0.434 0.000 1.157 116 V CA -3.372 58.747 62.300 -0.301 0.000 1.041 116 V CB 1.981 33.704 31.823 -0.166 0.000 1.071 116 V HN 0.468 nan 8.190 nan 0.000 0.441 117 P HA 0.322 nan 4.420 nan 0.000 0.271 117 P C 0.411 177.318 177.300 -0.655 0.000 1.216 117 P CA 0.223 62.847 63.100 -0.792 0.000 0.771 117 P CB 1.104 31.931 31.700 -1.455 0.000 0.864 118 V N -0.358 119.349 119.914 -0.345 0.000 3.451 118 V HA 0.380 4.499 4.120 -0.003 0.000 0.288 118 V C 0.012 176.279 176.094 0.287 0.000 1.502 118 V CA 0.318 62.620 62.300 0.002 0.000 1.026 118 V CB -0.762 31.061 31.823 0.000 0.000 0.840 118 V HN 0.566 nan 8.190 nan 0.000 0.437 119 H N -0.316 118.845 119.070 0.151 0.000 3.046 119 H HA 0.599 5.155 4.556 -0.000 0.000 0.363 119 H C -1.960 173.538 175.328 0.284 0.000 1.203 119 H CA -0.919 55.294 56.048 0.275 0.000 1.169 119 H CB 2.039 31.867 29.762 0.110 0.000 1.851 119 H HN 0.126 nan 8.280 nan 0.000 0.546 120 F N 4.285 123.945 119.950 -0.483 0.000 2.371 120 F HA 0.217 4.742 4.527 -0.003 0.000 0.363 120 F C 0.522 175.823 175.800 -0.833 0.000 1.122 120 F CA -0.205 57.443 58.000 -0.587 0.000 1.129 120 F CB 0.938 39.311 39.000 -1.045 0.000 1.173 120 F HN 0.788 nan 8.300 nan 0.000 0.489 121 D N 3.625 123.551 120.400 -0.790 0.000 2.197 121 D HA 0.346 4.984 4.640 -0.003 0.000 0.212 121 D C -0.177 175.979 176.300 -0.240 0.000 0.963 121 D CA 1.273 55.053 54.000 -0.366 0.000 0.864 121 D CB 0.423 41.148 40.800 -0.125 0.000 1.009 121 D HN 0.599 nan 8.370 nan 0.000 0.479 122 A N -1.204 121.347 122.820 -0.448 0.000 2.522 122 A HA 0.545 4.863 4.320 -0.003 0.000 0.291 122 A C -1.136 176.338 177.584 -0.183 0.000 1.039 122 A CA -0.244 51.708 52.037 -0.142 0.000 0.643 122 A CB 0.585 19.545 19.000 -0.066 0.000 1.310 122 A HN 0.161 nan 8.150 nan 0.000 0.436 123 S N -0.502 115.245 115.700 0.078 0.000 2.621 123 S HA 0.880 5.348 4.470 -0.003 0.000 0.302 123 S C -0.442 174.203 174.600 0.075 0.000 1.093 123 S CA -0.084 58.175 58.200 0.100 0.000 1.017 123 S CB 1.474 64.789 63.200 0.193 0.000 1.077 123 S HN 2.300 nan 8.310 nan 0.000 0.517 124 V N 0.000 119.977 119.914 0.105 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.368 62.300 0.114 0.000 1.235 124 V CB 0.000 31.864 31.823 0.069 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556