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 1qhc_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 0.000 176.613 176.600 0.021 0.000 0.988 1 K CA 0.000 56.297 56.287 0.017 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 2.591 122.804 120.200 0.023 0.000 2.414 2 E HA 0.029 4.377 4.350 -0.003 0.000 0.263 2 E C -0.085 176.536 176.600 0.035 0.000 1.000 2 E CA 0.084 56.501 56.400 0.028 0.000 0.914 2 E CB 0.744 30.461 29.700 0.028 0.000 0.948 2 E HN 0.537 nan 8.360 nan 0.000 0.444 3 T N 1.364 115.941 114.554 0.040 0.000 2.868 3 T HA 0.331 4.680 4.350 -0.003 0.000 0.292 3 T C 1.193 175.929 174.700 0.061 0.000 1.028 3 T CA -0.225 61.902 62.100 0.044 0.000 1.059 3 T CB 1.623 70.517 68.868 0.042 0.000 0.991 3 T HN 0.513 nan 8.240 nan 0.000 0.531 4 A N 1.802 124.660 122.820 0.064 0.000 1.940 4 A HA 0.133 4.451 4.320 -0.003 0.000 0.219 4 A C 2.623 180.286 177.584 0.131 0.000 1.176 4 A CA 1.818 53.910 52.037 0.092 0.000 0.631 4 A CB -1.486 17.559 19.000 0.074 0.000 0.814 4 A HN 1.246 nan 8.150 nan 0.000 0.446 5 A N -0.236 122.641 122.820 0.095 0.000 1.898 5 A HA 0.189 4.507 4.320 -0.003 0.000 0.216 5 A C 2.492 180.177 177.584 0.168 0.000 1.181 5 A CA 1.990 54.093 52.037 0.111 0.000 0.620 5 A CB -0.946 18.081 19.000 0.046 0.000 0.819 5 A HN 1.041 nan 8.150 nan 0.000 0.442 6 A N -0.175 122.714 122.820 0.114 0.000 1.930 6 A HA -0.133 4.186 4.320 -0.003 0.000 0.217 6 A C 2.108 179.752 177.584 0.101 0.000 1.175 6 A CA 1.951 54.047 52.037 0.098 0.000 0.627 6 A CB -0.421 18.617 19.000 0.063 0.000 0.815 6 A HN 0.562 nan 8.150 nan 0.000 0.443 7 K N -1.436 119.027 120.400 0.105 0.000 2.097 7 K HA -0.148 4.171 4.320 -0.003 0.000 0.206 7 K C 1.738 178.393 176.600 0.092 0.000 1.049 7 K CA 1.568 57.901 56.287 0.077 0.000 0.933 7 K CB -0.343 32.206 32.500 0.082 0.000 0.717 7 K HN 0.392 nan 8.250 nan 0.000 0.442 8 F N 2.223 122.213 119.950 0.067 0.000 2.102 8 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 8 F C 1.734 177.597 175.800 0.105 0.000 1.105 8 F CA 1.770 59.850 58.000 0.134 0.000 1.239 8 F CB 0.010 39.082 39.000 0.120 0.000 0.991 8 F HN 0.125 nan 8.300 nan 0.000 0.474 9 E N -0.020 120.298 120.200 0.198 0.000 2.110 9 E HA -0.264 4.084 4.350 -0.003 0.000 0.193 9 E C 2.281 178.869 176.600 -0.020 0.000 0.988 9 E CA 1.214 57.677 56.400 0.105 0.000 0.804 9 E CB -0.395 29.393 29.700 0.146 0.000 0.745 9 E HN 0.443 nan 8.360 nan 0.000 0.458 10 R N 1.265 121.748 120.500 -0.029 0.000 2.073 10 R HA -0.167 4.171 4.340 -0.003 0.000 0.234 10 R C 2.145 178.362 176.300 -0.140 0.000 1.134 10 R CA 1.657 57.728 56.100 -0.049 0.000 0.952 10 R CB 0.043 30.322 30.300 -0.035 0.000 0.850 10 R HN 0.193 nan 8.270 nan 0.000 0.433 11 Q N -1.468 118.125 119.800 -0.344 0.000 2.331 11 Q HA -0.061 4.278 4.340 -0.003 0.000 0.203 11 Q C 0.869 176.094 176.000 -1.292 0.000 0.944 11 Q CA 0.764 56.127 55.803 -0.735 0.000 0.892 11 Q CB 0.468 28.698 28.738 -0.846 0.000 0.983 11 Q HN 0.611 nan 8.270 nan 0.000 0.482 12 H N -1.799 116.883 119.070 -0.647 0.000 3.440 12 H HA 0.253 4.807 4.556 -0.002 0.000 0.259 12 H C 0.126 175.266 175.328 -0.312 0.000 1.120 12 H CA -0.041 55.554 56.048 -0.754 0.000 1.191 12 H CB 0.943 30.068 29.762 -1.061 0.000 1.537 12 H HN 0.090 nan 8.280 nan 0.000 0.547 13 M N 1.661 121.240 119.600 -0.036 0.000 2.157 13 M HA 0.209 4.687 4.480 -0.003 0.000 0.354 13 M C -0.549 175.858 176.300 0.178 0.000 1.170 13 M CA -0.138 55.222 55.300 0.100 0.000 1.060 13 M CB 1.381 34.046 32.600 0.108 0.000 1.615 13 M HN -0.002 nan 8.290 nan 0.000 0.460 14 D N 1.261 121.761 120.400 0.166 0.000 2.429 14 D HA 0.314 4.952 4.640 -0.003 0.000 0.255 14 D C 0.032 176.466 176.300 0.223 0.000 1.257 14 D CA -0.085 54.019 54.000 0.174 0.000 0.890 14 D CB 0.850 41.768 40.800 0.196 0.000 1.267 14 D HN 0.423 nan 8.370 nan 0.000 0.521 15 S N -0.012 115.777 115.700 0.148 0.000 2.527 15 S HA -0.036 4.432 4.470 -0.003 0.000 0.222 15 S C 1.861 176.519 174.600 0.097 0.000 0.985 15 S CA 0.066 58.343 58.200 0.129 0.000 0.921 15 S CB 0.261 63.517 63.200 0.093 0.000 0.772 15 S HN 0.366 nan 8.310 nan 0.000 0.529 16 S N 1.643 117.393 115.700 0.084 0.000 2.343 16 S HA -0.071 4.397 4.470 -0.003 0.000 0.219 16 S C 1.456 176.066 174.600 0.015 0.000 1.033 16 S CA 1.428 59.653 58.200 0.043 0.000 1.014 16 S CB -0.443 62.777 63.200 0.033 0.000 0.915 16 S HN 0.754 nan 8.310 nan 0.000 0.435 17 T N 0.795 115.356 114.554 0.011 0.000 2.771 17 T HA 0.352 4.700 4.350 -0.003 0.000 0.291 17 T C 0.982 175.524 174.700 -0.264 0.000 0.954 17 T CA -0.025 61.992 62.100 -0.139 0.000 1.045 17 T CB 1.445 70.189 68.868 -0.206 0.000 0.917 17 T HN 0.170 nan 8.240 nan 0.000 0.484 18 S N 2.801 118.361 115.700 -0.233 0.000 2.522 18 S HA 0.442 4.910 4.470 -0.003 0.000 0.227 18 S C 0.788 175.190 174.600 -0.331 0.000 0.986 18 S CA -0.054 58.041 58.200 -0.176 0.000 0.929 18 S CB -0.264 62.884 63.200 -0.086 0.000 0.769 18 S HN 1.298 nan 8.310 nan 0.000 0.529 19 A N 0.266 122.736 122.820 -0.585 0.000 2.609 19 A HA 0.825 5.143 4.320 -0.003 0.000 0.291 19 A C -0.472 176.666 177.584 -0.742 0.000 1.096 19 A CA -0.533 51.181 52.037 -0.538 0.000 0.684 19 A CB 0.542 19.393 19.000 -0.247 0.000 1.282 19 A HN 0.908 nan 8.150 nan 0.000 0.412 20 A N 1.216 123.733 122.820 -0.505 0.000 2.515 20 A HA 0.507 4.826 4.320 -0.003 0.000 0.263 20 A C 0.970 178.307 177.584 -0.411 0.000 1.096 20 A CA 0.661 52.344 52.037 -0.588 0.000 0.769 20 A CB -0.618 18.215 19.000 -0.280 0.000 1.040 20 A HN 0.970 nan 8.150 nan 0.000 0.505 21 S N 1.583 117.023 115.700 -0.434 0.000 2.163 21 S HA 0.119 4.587 4.470 -0.003 0.000 0.151 21 S C 1.451 176.030 174.600 -0.035 0.000 1.382 21 S CA 0.431 58.540 58.200 -0.152 0.000 2.383 21 S CB -0.453 62.719 63.200 -0.048 0.000 0.325 21 S HN 1.237 nan 8.310 nan 0.000 0.349 22 S N 0.841 116.567 115.700 0.042 0.000 2.580 22 S HA 0.080 4.548 4.470 -0.003 0.000 0.261 22 S C 1.058 175.702 174.600 0.073 0.000 1.366 22 S CA 0.006 58.235 58.200 0.048 0.000 0.996 22 S CB 0.530 63.761 63.200 0.051 0.000 0.902 22 S HN 0.398 nan 8.310 nan 0.000 0.566 23 S N 0.236 115.968 115.700 0.052 0.000 2.474 23 S HA -0.024 4.444 4.470 -0.003 0.000 0.235 23 S C 1.356 176.006 174.600 0.083 0.000 0.997 23 S CA 0.658 58.895 58.200 0.061 0.000 0.949 23 S CB -0.899 62.325 63.200 0.040 0.000 0.766 23 S HN 0.750 nan 8.310 nan 0.000 0.517 24 N N -0.167 118.578 118.700 0.076 0.000 2.268 24 N HA 0.047 4.786 4.740 -0.003 0.000 0.204 24 N C 0.787 176.334 175.510 0.061 0.000 1.124 24 N CA -0.075 53.013 53.050 0.062 0.000 0.838 24 N CB 0.097 38.602 38.487 0.030 0.000 0.994 24 N HN 0.500 nan 8.380 nan 0.000 0.489 25 Y N 1.010 121.297 120.300 -0.021 0.000 2.114 25 Y HA -0.342 4.207 4.550 -0.003 0.000 0.282 25 Y C 2.372 178.228 175.900 -0.073 0.000 1.165 25 Y CA 1.711 59.777 58.100 -0.057 0.000 1.148 25 Y CB -0.494 37.935 38.460 -0.051 0.000 0.972 25 Y HN 0.111 nan 8.280 nan 0.000 0.504 26 c N 0.806 119.397 118.600 -0.014 0.000 2.446 26 c HA -0.160 4.408 4.570 -0.003 0.000 0.277 26 c C 2.521 176.535 174.090 -0.126 0.000 1.275 26 c CA 1.212 57.478 56.329 -0.105 0.000 1.727 26 c CB -1.347 41.229 42.510 0.111 0.000 2.010 26 c HN 0.641 nan 8.230 nan 0.000 0.486 27 N N 0.795 119.506 118.700 0.018 0.000 2.120 27 N HA -0.139 4.599 4.740 -0.003 0.000 0.188 27 N C 1.793 177.272 175.510 -0.051 0.000 1.024 27 N CA 1.368 54.461 53.050 0.071 0.000 0.852 27 N CB -0.522 38.009 38.487 0.073 0.000 1.003 27 N HN 0.662 nan 8.380 nan 0.000 0.424 28 Q N -0.233 119.488 119.800 -0.132 0.000 2.016 28 Q HA 0.036 4.375 4.340 -0.003 0.000 0.200 28 Q C 2.042 177.880 176.000 -0.270 0.000 0.978 28 Q CA 0.976 56.674 55.803 -0.176 0.000 0.833 28 Q CB -0.050 28.586 28.738 -0.171 0.000 0.895 28 Q HN 0.262 nan 8.270 nan 0.000 0.427 29 M N -0.109 119.200 119.600 -0.486 0.000 2.086 29 M HA -0.123 4.355 4.480 -0.003 0.000 0.261 29 M C 2.136 178.246 176.300 -0.318 0.000 1.067 29 M CA 1.377 56.317 55.300 -0.600 0.000 1.116 29 M CB -0.681 31.158 32.600 -1.269 0.000 1.348 29 M HN 0.322 nan 8.290 nan 0.000 0.407 30 M N -0.334 119.106 119.600 -0.266 0.000 2.149 30 M HA -0.196 4.283 4.480 -0.003 0.000 0.261 30 M C 2.080 178.315 176.300 -0.107 0.000 1.064 30 M CA 1.518 56.694 55.300 -0.207 0.000 1.102 30 M CB -1.193 31.085 32.600 -0.536 0.000 1.369 30 M HN 0.272 nan 8.290 nan 0.000 0.408 31 K N 0.392 120.739 120.400 -0.089 0.000 2.007 31 K HA -0.098 4.220 4.320 -0.003 0.000 0.206 31 K C 2.067 178.632 176.600 -0.057 0.000 1.047 31 K CA 1.785 58.046 56.287 -0.043 0.000 0.937 31 K CB 0.090 32.569 32.500 -0.036 0.000 0.718 31 K HN 0.316 nan 8.250 nan 0.000 0.438 32 S N 0.904 116.548 115.700 -0.092 0.000 2.400 32 S HA -0.084 4.384 4.470 -0.003 0.000 0.232 32 S C 1.551 176.112 174.600 -0.065 0.000 1.025 32 S CA 0.792 58.940 58.200 -0.086 0.000 0.993 32 S CB -0.268 62.859 63.200 -0.122 0.000 0.808 32 S HN 0.238 nan 8.310 nan 0.000 0.478 33 R N 1.510 121.974 120.500 -0.059 0.000 2.335 33 R HA 0.260 4.599 4.340 -0.003 0.000 0.223 33 R C -0.232 176.050 176.300 -0.030 0.000 0.940 33 R CA 0.058 56.142 56.100 -0.027 0.000 1.086 33 R CB -1.439 28.883 30.300 0.036 0.000 1.073 33 R HN 0.486 nan 8.270 nan 0.000 0.504 34 N N -0.096 118.588 118.700 -0.026 0.000 2.747 34 N HA -0.153 4.585 4.740 -0.003 0.000 0.249 34 N C 0.228 175.733 175.510 -0.008 0.000 1.107 34 N CA 0.501 53.545 53.050 -0.011 0.000 0.707 34 N CB -1.386 37.096 38.487 -0.008 0.000 1.054 34 N HN 0.247 nan 8.380 nan 0.000 0.555 35 L N -1.214 119.996 121.223 -0.021 0.000 2.591 35 L HA 0.115 4.453 4.340 -0.003 0.000 0.228 35 L C 1.331 178.228 176.870 0.046 0.000 1.133 35 L CA 1.310 56.134 54.840 -0.026 0.000 0.880 35 L CB -0.222 41.777 42.059 -0.099 0.000 1.033 35 L HN 0.405 nan 8.230 nan 0.000 0.450 36 T N -5.227 109.378 114.554 0.085 0.000 3.296 36 T HA 0.097 4.446 4.350 -0.003 0.000 0.285 36 T C 1.282 176.106 174.700 0.206 0.000 1.014 36 T CA -0.471 61.735 62.100 0.178 0.000 0.920 36 T CB 0.300 69.284 68.868 0.194 0.000 1.143 36 T HN -0.049 nan 8.240 nan 0.000 0.522 37 K N 2.265 122.754 120.400 0.149 0.000 2.288 37 K HA -0.068 4.250 4.320 -0.003 0.000 0.201 37 K C 0.325 177.064 176.600 0.232 0.000 1.048 37 K CA 1.725 58.099 56.287 0.146 0.000 0.956 37 K CB 0.141 32.685 32.500 0.074 0.000 0.746 37 K HN 0.677 nan 8.250 nan 0.000 0.461 38 D N -2.224 118.309 120.400 0.221 0.000 2.583 38 D HA 0.152 4.790 4.640 -0.003 0.000 0.282 38 D C -0.308 175.808 176.300 -0.306 0.000 1.485 38 D CA -0.407 53.632 54.000 0.064 0.000 0.834 38 D CB 0.329 41.135 40.800 0.009 0.000 1.258 38 D HN -0.079 nan 8.370 nan 0.000 0.470 39 R N -0.941 119.482 120.500 -0.129 0.000 3.112 39 R HA 0.388 4.726 4.340 -0.003 0.000 0.271 39 R C -1.733 174.641 176.300 0.124 0.000 1.008 39 R CA -0.643 55.330 56.100 -0.212 0.000 0.903 39 R CB 1.130 31.346 30.300 -0.140 0.000 1.267 39 R HN 0.095 nan 8.270 nan 0.000 0.514 40 c N 2.623 121.322 118.600 0.164 0.000 2.373 40 c HA 0.255 4.823 4.570 -0.003 0.000 0.354 40 c C 0.517 174.714 174.090 0.178 0.000 1.249 40 c CA -0.496 55.968 56.329 0.225 0.000 1.784 40 c CB -0.070 42.525 42.510 0.143 0.000 2.408 40 c HN 0.563 nan 8.230 nan 0.000 0.542 41 K N 4.967 125.492 120.400 0.209 0.000 2.412 41 K HA 0.076 4.394 4.320 -0.003 0.000 0.284 41 K C -1.413 175.322 176.600 0.225 0.000 1.046 41 K CA -0.771 55.601 56.287 0.141 0.000 0.999 41 K CB 0.801 33.337 32.500 0.060 0.000 0.941 41 K HN 0.351 nan 8.250 nan 0.000 0.474 42 P HA -0.147 nan 4.420 nan 0.000 0.215 42 P C -0.371 177.036 177.300 0.178 0.000 1.157 42 P CA 0.747 63.929 63.100 0.135 0.000 0.868 42 P CB 0.250 31.993 31.700 0.072 0.000 0.788 43 V N -0.991 118.992 119.914 0.115 0.000 2.760 43 V HA 0.525 4.643 4.120 -0.003 0.000 0.309 43 V C -0.784 175.295 176.094 -0.024 0.000 1.077 43 V CA -0.591 61.751 62.300 0.070 0.000 0.910 43 V CB 2.015 33.870 31.823 0.053 0.000 1.008 43 V HN -0.050 nan 8.190 nan 0.000 0.424 44 N N 0.935 119.570 118.700 -0.108 0.000 2.406 44 N HA 0.572 5.311 4.740 -0.003 0.000 0.283 44 N C -1.194 174.095 175.510 -0.369 0.000 1.074 44 N CA -0.260 52.623 53.050 -0.280 0.000 0.916 44 N CB 2.338 40.574 38.487 -0.419 0.000 1.639 44 N HN 0.657 nan 8.380 nan 0.000 0.485 45 T N 2.573 116.800 114.554 -0.544 0.000 2.794 45 T HA 0.513 4.861 4.350 -0.003 0.000 0.280 45 T C -0.910 173.371 174.700 -0.697 0.000 0.987 45 T CA -0.128 61.602 62.100 -0.616 0.000 0.993 45 T CB 0.250 68.476 68.868 -1.071 0.000 0.939 45 T HN 0.227 nan 8.240 nan 0.000 0.449 46 F N 1.756 121.535 119.950 -0.286 0.000 2.443 46 F HA 0.556 5.081 4.527 -0.003 0.000 0.335 46 F C 0.010 175.565 175.800 -0.407 0.000 1.104 46 F CA -0.951 56.878 58.000 -0.285 0.000 1.013 46 F CB 1.522 40.435 39.000 -0.145 0.000 1.136 46 F HN 0.184 nan 8.300 nan 0.000 0.470 47 V N 3.646 123.476 119.914 -0.140 0.000 2.370 47 V HA 0.231 4.349 4.120 -0.003 0.000 0.283 47 V C -0.203 175.796 176.094 -0.158 0.000 1.023 47 V CA -0.836 61.386 62.300 -0.130 0.000 0.857 47 V CB 0.989 32.856 31.823 0.073 0.000 0.985 47 V HN 0.610 nan 8.190 nan 0.000 0.443 48 H N 4.161 123.283 119.070 0.087 0.000 2.553 48 H HA 0.508 5.063 4.556 -0.003 0.000 0.222 48 H C -0.154 175.203 175.328 0.048 0.000 1.779 48 H CA -0.178 55.901 56.048 0.052 0.000 1.241 48 H CB 0.261 30.022 29.762 -0.002 0.000 1.647 48 H HN 0.638 nan 8.280 nan 0.000 0.523 49 E N 0.577 120.860 120.200 0.138 0.000 2.445 49 E HA 0.218 4.567 4.350 -0.003 0.000 0.273 49 E C -0.059 176.601 176.600 0.099 0.000 0.961 49 E CA -0.791 55.673 56.400 0.107 0.000 0.807 49 E CB 1.909 31.666 29.700 0.094 0.000 1.362 49 E HN 0.357 nan 8.360 nan 0.000 0.453 50 S N 0.072 115.820 115.700 0.080 0.000 2.579 50 S HA 0.038 4.506 4.470 -0.003 0.000 0.275 50 S C 1.166 175.815 174.600 0.082 0.000 1.345 50 S CA -0.501 57.743 58.200 0.073 0.000 1.031 50 S CB 0.592 63.826 63.200 0.056 0.000 0.892 50 S HN 0.542 nan 8.310 nan 0.000 0.529 51 L N 2.231 123.503 121.223 0.081 0.000 2.131 51 L HA 0.062 4.400 4.340 -0.003 0.000 0.210 51 L C 2.475 179.385 176.870 0.066 0.000 1.092 51 L CA 2.299 57.193 54.840 0.090 0.000 0.759 51 L CB -1.535 40.575 42.059 0.084 0.000 0.903 51 L HN 0.938 nan 8.230 nan 0.000 0.435 52 A N -0.906 121.945 122.820 0.051 0.000 1.930 52 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 52 A C 1.975 179.578 177.584 0.033 0.000 1.175 52 A CA 1.706 53.764 52.037 0.035 0.000 0.627 52 A CB -0.729 18.291 19.000 0.032 0.000 0.815 52 A HN 0.500 nan 8.150 nan 0.000 0.443 53 D N -0.398 120.029 120.400 0.045 0.000 2.144 53 D HA -0.078 4.560 4.640 -0.003 0.000 0.200 53 D C 2.004 178.329 176.300 0.042 0.000 0.978 53 D CA 1.285 55.312 54.000 0.045 0.000 0.833 53 D CB -0.249 40.584 40.800 0.055 0.000 0.961 53 D HN 0.216 nan 8.370 nan 0.000 0.470 54 V N 0.519 120.468 119.914 0.058 0.000 2.453 54 V HA -0.182 3.936 4.120 -0.003 0.000 0.247 54 V C 2.352 178.440 176.094 -0.011 0.000 1.048 54 V CA 1.324 63.661 62.300 0.061 0.000 1.049 54 V CB -0.418 31.494 31.823 0.149 0.000 0.672 54 V HN 0.164 nan 8.190 nan 0.000 0.457 55 Q N -0.197 119.593 119.800 -0.016 0.000 2.167 55 Q HA -0.106 4.232 4.340 -0.003 0.000 0.202 55 Q C 2.344 178.296 176.000 -0.080 0.000 0.970 55 Q CA 1.479 57.239 55.803 -0.071 0.000 0.855 55 Q CB -0.323 28.392 28.738 -0.038 0.000 0.911 55 Q HN 0.677 nan 8.270 nan 0.000 0.438 56 A N 0.123 122.919 122.820 -0.040 0.000 2.067 56 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 56 A C 2.154 179.697 177.584 -0.067 0.000 1.158 56 A CA 0.885 52.901 52.037 -0.034 0.000 0.661 56 A CB -0.376 18.628 19.000 0.006 0.000 0.801 56 A HN 0.219 nan 8.150 nan 0.000 0.452 57 V N -0.871 118.994 119.914 -0.082 0.000 2.688 57 V HA -0.301 3.818 4.120 -0.003 0.000 0.256 57 V C 2.258 178.232 176.094 -0.201 0.000 1.084 57 V CA 1.712 63.947 62.300 -0.109 0.000 1.103 57 V CB -1.245 30.529 31.823 -0.081 0.000 0.688 57 V HN 0.712 nan 8.190 nan 0.000 0.480 58 c N 0.629 119.053 118.600 -0.294 0.000 2.466 58 c HA -0.017 4.551 4.570 -0.003 0.000 0.283 58 c C 2.392 176.076 174.090 -0.677 0.000 1.472 58 c CA 1.083 57.056 56.329 -0.593 0.000 1.765 58 c CB -1.483 40.754 42.510 -0.455 0.000 1.724 58 c HN 0.727 nan 8.230 nan 0.000 0.560 59 S N -1.515 113.995 115.700 -0.317 0.000 2.754 59 S HA 0.248 4.716 4.470 -0.003 0.000 0.247 59 S C 0.201 174.780 174.600 -0.035 0.000 1.031 59 S CA -0.424 57.674 58.200 -0.169 0.000 1.014 59 S CB 0.010 63.173 63.200 -0.062 0.000 0.918 59 S HN 0.677 nan 8.310 nan 0.000 0.519 60 Q N 1.250 121.002 119.800 -0.079 0.000 2.997 60 Q HA 0.394 4.733 4.340 -0.003 0.000 0.195 60 Q C -0.488 175.462 176.000 -0.083 0.000 1.138 60 Q CA -0.879 54.837 55.803 -0.145 0.000 0.552 60 Q CB 0.275 28.741 28.738 -0.453 0.000 4.881 60 Q HN 0.330 nan 8.270 nan 0.000 0.330 61 K N 2.250 122.376 120.400 -0.457 0.000 2.382 61 K HA -0.019 4.299 4.320 -0.003 0.000 0.286 61 K C -0.330 176.263 176.600 -0.010 0.000 1.062 61 K CA 0.139 56.347 56.287 -0.130 0.000 1.000 61 K CB -0.045 32.336 32.500 -0.199 0.000 0.954 61 K HN 0.362 nan 8.250 nan 0.000 0.470 62 N N 3.947 122.669 118.700 0.036 0.000 2.475 62 N HA 0.096 4.834 4.740 -0.003 0.000 0.267 62 N C -0.717 174.668 175.510 -0.208 0.000 1.169 62 N CA -0.286 52.636 53.050 -0.213 0.000 0.947 62 N CB 0.638 39.063 38.487 -0.104 0.000 1.061 62 N HN 0.366 nan 8.380 nan 0.000 0.466 63 V N 0.190 119.925 119.914 -0.297 0.000 3.160 63 V HA 0.796 4.915 4.120 -0.003 0.000 0.310 63 V C -0.264 175.713 176.094 -0.196 0.000 1.181 63 V CA -1.248 60.939 62.300 -0.189 0.000 1.047 63 V CB 0.976 32.709 31.823 -0.152 0.000 1.068 63 V HN 0.686 nan 8.190 nan 0.000 0.441 64 A N 0.505 123.247 122.820 -0.129 0.000 2.401 64 A HA 0.594 4.913 4.320 -0.003 0.000 0.259 64 A C 0.340 177.865 177.584 -0.098 0.000 1.103 64 A CA -0.142 51.831 52.037 -0.106 0.000 0.789 64 A CB -0.115 18.842 19.000 -0.072 0.000 1.035 64 A HN 1.153 nan 8.150 nan 0.000 0.491 65 c N 1.743 120.288 118.600 -0.090 0.000 2.604 65 c HA 0.213 4.781 4.570 -0.003 0.000 0.396 65 c C 1.986 176.053 174.090 -0.038 0.000 1.282 65 c CA -0.446 55.846 56.329 -0.062 0.000 2.292 65 c CB 0.406 42.877 42.510 -0.066 0.000 2.633 65 c HN 1.058 nan 8.230 nan 0.000 0.620 66 K N 1.712 122.106 120.400 -0.010 0.000 2.211 66 K HA -0.159 4.160 4.320 -0.003 0.000 0.204 66 K C 1.540 178.133 176.600 -0.011 0.000 1.047 66 K CA 1.673 57.960 56.287 0.000 0.000 0.935 66 K CB -0.083 32.436 32.500 0.032 0.000 0.728 66 K HN 0.751 nan 8.250 nan 0.000 0.452 67 N N -0.610 118.073 118.700 -0.028 0.000 2.398 67 N HA -0.004 4.735 4.740 -0.003 0.000 0.188 67 N C 0.977 176.464 175.510 -0.040 0.000 1.122 67 N CA 1.009 54.036 53.050 -0.039 0.000 0.866 67 N CB 0.728 39.175 38.487 -0.067 0.000 0.970 67 N HN 0.228 nan 8.380 nan 0.000 0.462 68 G N -0.472 108.304 108.800 -0.040 0.000 2.241 68 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.244 68 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.244 68 G C -0.021 174.852 174.900 -0.044 0.000 0.998 68 G CA 0.178 45.255 45.100 -0.038 0.000 0.621 68 G HN 0.488 nan 8.290 nan 0.000 0.519 69 Q N 0.027 119.795 119.800 -0.053 0.000 2.471 69 Q HA 0.482 4.820 4.340 -0.003 0.000 0.223 69 Q C 1.413 177.374 176.000 -0.066 0.000 1.045 69 Q CA 0.887 56.659 55.803 -0.052 0.000 0.956 69 Q CB 0.432 29.135 28.738 -0.057 0.000 1.249 69 Q HN 0.502 nan 8.270 nan 0.000 0.549 70 T N -2.820 111.696 114.554 -0.063 0.000 3.200 70 T HA 0.060 4.409 4.350 -0.003 0.000 0.284 70 T C 0.307 174.923 174.700 -0.140 0.000 1.009 70 T CA -0.473 61.568 62.100 -0.099 0.000 0.907 70 T CB -0.115 68.709 68.868 -0.073 0.000 1.120 70 T HN 0.575 nan 8.240 nan 0.000 0.534 71 N N 0.945 119.594 118.700 -0.085 0.000 2.466 71 N HA 0.150 4.888 4.740 -0.003 0.000 0.251 71 N C -0.484 174.935 175.510 -0.152 0.000 1.164 71 N CA -0.426 52.614 53.050 -0.017 0.000 0.888 71 N CB -0.837 37.721 38.487 0.119 0.000 1.177 71 N HN 0.312 nan 8.380 nan 0.000 0.498 72 c N 0.578 118.926 118.600 -0.420 0.000 2.435 72 c HA 0.611 5.180 4.570 -0.003 0.000 0.333 72 c C -0.774 172.832 174.090 -0.807 0.000 1.202 72 c CA -0.543 55.556 56.329 -0.385 0.000 1.830 72 c CB -0.083 42.301 42.510 -0.209 0.000 2.326 72 c HN 0.433 nan 8.230 nan 0.000 0.507 73 Y N 0.734 120.963 120.300 -0.119 0.000 2.492 73 Y HA 0.510 5.058 4.550 -0.003 0.000 0.346 73 Y C -0.056 175.735 175.900 -0.181 0.000 0.997 73 Y CA -0.551 57.465 58.100 -0.140 0.000 1.025 73 Y CB 1.114 39.495 38.460 -0.133 0.000 1.263 73 Y HN 0.601 nan 8.280 nan 0.000 0.454 74 Q N 1.959 121.709 119.800 -0.084 0.000 2.256 74 Q HA 0.506 4.844 4.340 -0.003 0.000 0.257 74 Q C -0.524 175.365 176.000 -0.186 0.000 0.936 74 Q CA -0.844 54.884 55.803 -0.125 0.000 0.903 74 Q CB 1.379 30.037 28.738 -0.134 0.000 1.263 74 Q HN 0.836 nan 8.270 nan 0.000 0.440 75 S N 2.867 118.516 115.700 -0.085 0.000 2.562 75 S HA 0.060 4.529 4.470 -0.003 0.000 0.281 75 S C 0.400 175.017 174.600 0.029 0.000 1.333 75 S CA -0.325 57.839 58.200 -0.060 0.000 1.052 75 S CB 0.365 63.588 63.200 0.039 0.000 0.884 75 S HN 0.659 nan 8.310 nan 0.000 0.506 76 Y N 2.322 122.704 120.300 0.137 0.000 2.242 76 Y HA 0.023 4.573 4.550 0.000 0.000 0.291 76 Y C 1.863 177.911 175.900 0.245 0.000 1.137 76 Y CA 0.911 59.095 58.100 0.141 0.000 1.181 76 Y CB -0.665 37.844 38.460 0.081 0.000 0.989 76 Y HN 0.861 nan 8.280 nan 0.000 0.527 77 S N -0.853 115.037 115.700 0.317 0.000 2.681 77 S HA 0.493 4.962 4.470 -0.003 0.000 0.299 77 S C 0.101 174.673 174.600 -0.046 0.000 1.113 77 S CA -0.605 57.695 58.200 0.167 0.000 1.013 77 S CB 1.568 64.831 63.200 0.106 0.000 1.076 77 S HN 0.220 nan 8.310 nan 0.000 0.534 78 T N -0.293 114.106 114.554 -0.259 0.000 2.904 78 T HA 0.601 4.949 4.350 -0.003 0.000 0.290 78 T C -0.078 174.554 174.700 -0.114 0.000 1.018 78 T CA -0.641 61.239 62.100 -0.366 0.000 1.075 78 T CB 0.014 68.673 68.868 -0.349 0.000 0.986 78 T HN 0.676 nan 8.240 nan 0.000 0.523 79 M N 1.324 120.885 119.600 -0.065 0.000 2.644 79 M HA 0.407 4.886 4.480 -0.003 0.000 0.304 79 M C 0.050 176.369 176.300 0.031 0.000 1.215 79 M CA -0.951 54.355 55.300 0.010 0.000 0.871 79 M CB 2.597 35.225 32.600 0.048 0.000 1.740 79 M HN 0.686 nan 8.290 nan 0.000 0.464 80 S N 2.632 118.372 115.700 0.066 0.000 2.448 80 S HA 0.604 5.073 4.470 -0.003 0.000 0.279 80 S C -0.706 173.975 174.600 0.136 0.000 1.195 80 S CA -0.638 57.627 58.200 0.108 0.000 1.051 80 S CB -0.413 62.868 63.200 0.135 0.000 0.948 80 S HN 0.522 nan 8.310 nan 0.000 0.493 81 I N 1.867 122.502 120.570 0.108 0.000 2.934 81 I HA 0.701 4.869 4.170 -0.003 0.000 0.306 81 I C -0.786 175.370 176.117 0.064 0.000 1.110 81 I CA -0.743 60.573 61.300 0.026 0.000 1.019 81 I CB 2.571 40.591 38.000 0.034 0.000 1.227 81 I HN 0.280 nan 8.210 nan 0.000 0.434 82 T N 2.183 116.751 114.554 0.024 0.000 2.847 82 T HA 0.344 4.692 4.350 -0.003 0.000 0.291 82 T C -1.042 173.721 174.700 0.105 0.000 0.998 82 T CA -0.355 61.815 62.100 0.116 0.000 0.967 82 T CB 0.977 69.968 68.868 0.205 0.000 0.954 82 T HN 0.512 nan 8.240 nan 0.000 0.441 83 D N 1.874 122.320 120.400 0.077 0.000 2.225 83 D HA 0.363 5.001 4.640 -0.003 0.000 0.248 83 D C -0.474 175.889 176.300 0.104 0.000 1.096 83 D CA -0.277 53.750 54.000 0.046 0.000 0.863 83 D CB 1.106 41.930 40.800 0.041 0.000 1.156 83 D HN 0.489 nan 8.370 nan 0.000 0.450 84 c N 3.769 122.418 118.600 0.082 0.000 2.293 84 c HA 0.475 5.043 4.570 -0.003 0.000 0.323 84 c C 0.258 174.459 174.090 0.186 0.000 1.240 84 c CA -0.947 55.456 56.329 0.123 0.000 1.497 84 c CB -0.086 42.413 42.510 -0.018 0.000 2.171 84 c HN 0.495 nan 8.230 nan 0.000 0.465 85 R N 2.120 122.777 120.500 0.261 0.000 2.637 85 R HA 0.585 4.924 4.340 -0.003 0.000 0.291 85 R C -0.599 175.843 176.300 0.236 0.000 0.963 85 R CA -0.462 55.780 56.100 0.236 0.000 0.901 85 R CB 1.602 31.975 30.300 0.122 0.000 1.160 85 R HN 0.674 nan 8.270 nan 0.000 0.457 86 E N 2.067 122.329 120.200 0.103 0.000 2.384 86 E HA 0.020 4.368 4.350 -0.003 0.000 0.266 86 E C -0.292 176.239 176.600 -0.114 0.000 1.012 86 E CA 0.135 56.407 56.400 -0.213 0.000 0.901 86 E CB 1.037 30.617 29.700 -0.199 0.000 0.967 86 E HN 0.653 nan 8.360 nan 0.000 0.435 87 T N 0.392 114.853 114.554 -0.155 0.000 2.922 87 T HA 0.316 4.665 4.350 -0.003 0.000 0.285 87 T C 1.261 175.916 174.700 -0.075 0.000 1.005 87 T CA -0.402 61.652 62.100 -0.076 0.000 1.061 87 T CB 1.694 70.526 68.868 -0.060 0.000 1.007 87 T HN 0.467 nan 8.240 nan 0.000 0.502 88 G N 0.951 109.726 108.800 -0.042 0.000 2.450 88 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.220 88 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.220 88 G C 1.217 176.095 174.900 -0.036 0.000 1.130 88 G CA 0.615 45.695 45.100 -0.033 0.000 0.760 88 G HN 0.937 nan 8.290 nan 0.000 0.557 89 S N -0.202 115.475 115.700 -0.038 0.000 2.871 89 S HA 0.419 4.887 4.470 -0.003 0.000 0.254 89 S C 0.418 174.988 174.600 -0.051 0.000 1.088 89 S CA 0.000 58.179 58.200 -0.035 0.000 1.166 89 S CB 0.168 63.352 63.200 -0.027 0.000 0.826 89 S HN 0.199 nan 8.310 nan 0.000 0.471 90 S N 1.919 117.578 115.700 -0.068 0.000 2.478 90 S HA 0.661 5.129 4.470 -0.003 0.000 0.312 90 S C -1.237 173.330 174.600 -0.054 0.000 1.094 90 S CA -0.786 57.358 58.200 -0.094 0.000 1.081 90 S CB 0.506 63.596 63.200 -0.184 0.000 1.007 90 S HN 0.405 nan 8.310 nan 0.000 0.475 91 K N 3.283 123.665 120.400 -0.031 0.000 2.565 91 K HA 0.344 4.662 4.320 -0.003 0.000 0.249 91 K C -1.120 175.511 176.600 0.050 0.000 0.958 91 K CA -0.773 55.525 56.287 0.017 0.000 0.806 91 K CB 0.026 32.534 32.500 0.012 0.000 1.194 91 K HN 0.517 nan 8.250 nan 0.000 0.434 92 Y N 4.703 124.985 120.300 -0.029 0.000 2.805 92 Y HA 0.037 4.585 4.550 -0.003 0.000 0.337 92 Y C -1.138 174.755 175.900 -0.011 0.000 1.252 92 Y CA -0.629 57.462 58.100 -0.014 0.000 1.515 92 Y CB 0.675 39.131 38.460 -0.006 0.000 1.305 92 Y HN 0.657 nan 8.280 nan 0.000 0.600 93 P HA 0.063 nan 4.420 nan 0.000 0.261 93 P C -0.930 176.163 177.300 -0.346 0.000 1.352 93 P CA 0.373 62.929 63.100 -0.906 0.000 0.891 93 P CB 0.260 31.429 31.700 -0.885 0.000 1.383 94 N N 0.678 119.271 118.700 -0.179 0.000 3.322 94 N HA 0.104 4.843 4.740 -0.003 0.000 0.290 94 N C -0.246 175.224 175.510 -0.067 0.000 1.297 94 N CA -0.158 52.834 53.050 -0.098 0.000 1.167 94 N CB -0.039 38.405 38.487 -0.072 0.000 1.434 94 N HN 0.126 nan 8.380 nan 0.000 0.526 95 c N 1.061 119.634 118.600 -0.044 0.000 2.644 95 c HA 0.594 5.163 4.570 -0.003 0.000 0.417 95 c C 1.118 175.133 174.090 -0.126 0.000 1.304 95 c CA -0.768 55.517 56.329 -0.073 0.000 2.035 95 c CB -0.447 42.104 42.510 0.069 0.000 2.673 95 c HN 0.572 nan 8.230 nan 0.000 0.602 96 A N 2.698 125.320 122.820 -0.331 0.000 2.371 96 A HA 0.840 5.159 4.320 -0.003 0.000 0.311 96 A C -1.432 175.838 177.584 -0.523 0.000 1.068 96 A CA -0.374 51.515 52.037 -0.247 0.000 0.744 96 A CB 0.736 19.656 19.000 -0.133 0.000 1.239 96 A HN 0.807 nan 8.150 nan 0.000 0.435 97 Y N 0.410 120.720 120.300 0.018 0.000 2.512 97 Y HA 0.573 5.121 4.550 -0.002 0.000 0.348 97 Y C 0.150 176.072 175.900 0.037 0.000 0.990 97 Y CA -0.788 57.330 58.100 0.029 0.000 1.033 97 Y CB 2.282 40.764 38.460 0.035 0.000 1.259 97 Y HN 0.715 nan 8.280 nan 0.000 0.461 98 K N 0.984 121.502 120.400 0.197 0.000 2.201 98 K HA 0.499 4.817 4.320 -0.003 0.000 0.278 98 K C -0.897 175.802 176.600 0.165 0.000 1.027 98 K CA -0.141 56.227 56.287 0.136 0.000 0.909 98 K CB 0.940 33.496 32.500 0.092 0.000 1.062 98 K HN 0.645 nan 8.250 nan 0.000 0.465 99 T N 3.358 117.999 114.554 0.144 0.000 2.837 99 T HA 0.383 4.731 4.350 -0.003 0.000 0.285 99 T C -0.885 173.881 174.700 0.109 0.000 0.984 99 T CA -0.451 61.744 62.100 0.158 0.000 1.049 99 T CB 1.210 70.186 68.868 0.180 0.000 0.947 99 T HN 0.630 nan 8.240 nan 0.000 0.472 100 T N 3.443 118.059 114.554 0.104 0.000 3.066 100 T HA 0.275 4.623 4.350 -0.003 0.000 0.318 100 T C -0.743 173.991 174.700 0.057 0.000 0.979 100 T CA -0.733 61.408 62.100 0.069 0.000 1.025 100 T CB 1.541 70.449 68.868 0.066 0.000 1.002 100 T HN 0.401 nan 8.240 nan 0.000 0.453 101 Q N 2.513 122.331 119.800 0.029 0.000 2.288 101 Q HA 0.765 5.103 4.340 -0.003 0.000 0.254 101 Q C -0.779 175.238 176.000 0.027 0.000 0.932 101 Q CA -0.203 55.610 55.803 0.018 0.000 0.902 101 Q CB 0.872 29.594 28.738 -0.027 0.000 1.203 101 Q HN 0.909 nan 8.270 nan 0.000 0.415 102 A N 4.097 126.941 122.820 0.039 0.000 2.599 102 A HA 0.660 4.979 4.320 -0.003 0.000 0.290 102 A C -1.462 176.142 177.584 0.034 0.000 1.101 102 A CA -0.880 51.177 52.037 0.034 0.000 0.674 102 A CB 1.440 20.465 19.000 0.041 0.000 1.277 102 A HN 0.787 nan 8.150 nan 0.000 0.419 103 N N 1.157 119.868 118.700 0.018 0.000 2.531 103 N HA 0.410 5.149 4.740 -0.003 0.000 0.268 103 N C -1.380 174.112 175.510 -0.030 0.000 1.023 103 N CA -0.329 52.718 53.050 -0.004 0.000 0.896 103 N CB 1.544 40.022 38.487 -0.015 0.000 1.233 103 N HN 0.572 nan 8.380 nan 0.000 0.512 104 K N 0.793 121.171 120.400 -0.036 0.000 2.469 104 K HA 0.413 4.732 4.320 -0.003 0.000 0.268 104 K C -0.781 175.748 176.600 -0.119 0.000 1.027 104 K CA -0.822 55.433 56.287 -0.055 0.000 0.893 104 K CB 1.924 34.456 32.500 0.054 0.000 1.460 104 K HN 0.381 nan 8.250 nan 0.000 0.449 105 H N 1.260 120.354 119.070 0.039 0.000 2.582 105 H HA 0.261 4.815 4.556 -0.003 0.000 0.345 105 H C 0.178 175.505 175.328 -0.001 0.000 1.104 105 H CA -0.144 55.914 56.048 0.018 0.000 1.390 105 H CB 0.873 30.636 29.762 0.002 0.000 1.461 105 H HN 0.485 nan 8.280 nan 0.000 0.551 106 I N -0.061 120.549 120.570 0.066 0.000 2.707 106 I HA 0.517 4.685 4.170 -0.003 0.000 0.309 106 I C -0.492 175.516 176.117 -0.182 0.000 1.001 106 I CA -0.946 60.316 61.300 -0.064 0.000 1.129 106 I CB 1.591 39.583 38.000 -0.013 0.000 1.308 106 I HN 0.331 nan 8.210 nan 0.000 0.466 107 I N 5.501 125.832 120.570 -0.399 0.000 2.410 107 I HA 0.462 4.631 4.170 -0.003 0.000 0.286 107 I C -0.401 175.426 176.117 -0.483 0.000 1.009 107 I CA -0.885 60.215 61.300 -0.333 0.000 1.111 107 I CB 1.857 39.709 38.000 -0.247 0.000 1.262 107 I HN 0.562 nan 8.210 nan 0.000 0.443 108 V N 2.701 122.441 119.914 -0.289 0.000 2.960 108 V HA 0.956 5.074 4.120 -0.003 0.000 0.315 108 V C -0.101 175.943 176.094 -0.083 0.000 1.087 108 V CA -0.715 61.435 62.300 -0.250 0.000 0.982 108 V CB 1.787 33.455 31.823 -0.259 0.000 1.039 108 V HN 0.725 nan 8.190 nan 0.000 0.437 109 A N 1.430 124.238 122.820 -0.020 0.000 2.317 109 A HA 0.806 5.124 4.320 -0.003 0.000 0.327 109 A C -0.231 177.287 177.584 -0.109 0.000 1.178 109 A CA -0.384 51.666 52.037 0.021 0.000 0.817 109 A CB 0.739 19.803 19.000 0.107 0.000 1.189 109 A HN 1.150 nan 8.150 nan 0.000 0.489 110 c N 1.033 119.536 118.600 -0.162 0.000 2.614 110 c HA 0.887 5.455 4.570 -0.003 0.000 0.320 110 c C 0.137 173.917 174.090 -0.517 0.000 1.200 110 c CA -0.447 55.555 56.329 -0.545 0.000 1.700 110 c CB 1.131 42.980 42.510 -1.102 0.000 2.275 110 c HN 0.979 nan 8.230 nan 0.000 0.492 111 E N -0.229 119.699 120.200 -0.454 0.000 2.407 111 E HA 0.568 4.916 4.350 -0.003 0.000 0.279 111 E C -0.274 176.346 176.600 0.033 0.000 1.012 111 E CA -0.028 56.334 56.400 -0.065 0.000 0.800 111 E CB 2.318 32.009 29.700 -0.014 0.000 1.276 111 E HN 1.319 nan 8.360 nan 0.000 0.452 112 G N 1.756 110.661 108.800 0.174 0.000 2.728 112 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.294 112 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.294 112 G C -1.031 173.969 174.900 0.168 0.000 1.342 112 G CA -0.464 44.715 45.100 0.132 0.000 0.866 112 G HN 0.441 nan 8.290 nan 0.000 0.534 113 N N 1.270 120.024 118.700 0.089 0.000 2.577 113 N HA 0.555 5.293 4.740 -0.003 0.000 0.275 113 N C -1.625 173.911 175.510 0.044 0.000 1.091 113 N CA -0.923 52.166 53.050 0.065 0.000 0.843 113 N CB 1.097 39.605 38.487 0.036 0.000 1.295 113 N HN 0.738 nan 8.380 nan 0.000 0.530 114 P HA 0.120 nan 4.420 nan 0.000 0.272 114 P C -0.782 176.582 177.300 0.107 0.000 1.230 114 P CA -0.147 62.989 63.100 0.061 0.000 0.788 114 P CB 0.598 32.319 31.700 0.035 0.000 0.949 115 Y N 1.807 122.073 120.300 -0.058 0.000 2.585 115 Y HA 0.320 4.868 4.550 -0.003 0.000 0.354 115 Y C 0.244 176.078 175.900 -0.110 0.000 1.024 115 Y CA -0.496 57.555 58.100 -0.082 0.000 1.321 115 Y CB -0.404 37.993 38.460 -0.105 0.000 1.151 115 Y HN 0.200 nan 8.280 nan 0.000 0.525 116 V N 4.089 123.855 119.914 -0.248 0.000 3.074 116 V HA 0.764 4.882 4.120 -0.003 0.000 0.314 116 V C -2.888 172.957 176.094 -0.415 0.000 1.117 116 V CA -3.350 58.783 62.300 -0.278 0.000 1.014 116 V CB 1.979 33.715 31.823 -0.145 0.000 1.057 116 V HN 0.436 nan 8.190 nan 0.000 0.438 117 P HA 0.307 nan 4.420 nan 0.000 0.271 117 P C 0.410 177.280 177.300 -0.717 0.000 1.216 117 P CA 0.223 62.863 63.100 -0.767 0.000 0.771 117 P CB 1.122 32.079 31.700 -1.239 0.000 0.864 118 V N -0.584 119.093 119.914 -0.395 0.000 3.485 118 V HA 0.364 4.482 4.120 -0.003 0.000 0.280 118 V C 0.034 176.304 176.094 0.293 0.000 1.495 118 V CA 0.305 62.598 62.300 -0.012 0.000 1.018 118 V CB -0.821 31.008 31.823 0.011 0.000 0.818 118 V HN 0.601 nan 8.190 nan 0.000 0.436 119 H N -0.284 118.849 119.070 0.105 0.000 2.974 119 H HA 0.614 5.168 4.556 -0.003 0.000 0.366 119 H C -2.009 173.442 175.328 0.204 0.000 1.155 119 H CA -0.890 55.289 56.048 0.218 0.000 1.186 119 H CB 2.030 31.839 29.762 0.079 0.000 1.799 119 H HN 0.134 nan 8.280 nan 0.000 0.541 120 F N 4.590 124.156 119.950 -0.641 0.000 2.391 120 F HA 0.235 4.761 4.527 -0.002 0.000 0.359 120 F C 0.364 175.629 175.800 -0.891 0.000 1.122 120 F CA -0.231 57.378 58.000 -0.651 0.000 1.120 120 F CB 1.054 39.495 39.000 -0.932 0.000 1.142 120 F HN 0.783 nan 8.300 nan 0.000 0.483 121 D N 3.462 123.410 120.400 -0.753 0.000 2.202 121 D HA 0.378 5.016 4.640 -0.003 0.000 0.214 121 D C -0.129 176.077 176.300 -0.157 0.000 0.967 121 D CA 1.287 55.113 54.000 -0.291 0.000 0.871 121 D CB 0.444 41.200 40.800 -0.074 0.000 1.020 121 D HN 0.588 nan 8.370 nan 0.000 0.474 122 A N -1.250 121.368 122.820 -0.337 0.000 2.540 122 A HA 0.606 4.924 4.320 -0.003 0.000 0.291 122 A C -1.412 176.094 177.584 -0.130 0.000 1.083 122 A CA -0.258 51.729 52.037 -0.083 0.000 0.650 122 A CB 0.913 19.892 19.000 -0.035 0.000 1.292 122 A HN 0.166 nan 8.150 nan 0.000 0.435 123 S N -0.676 115.070 115.700 0.076 0.000 2.548 123 S HA 0.890 5.358 4.470 -0.003 0.000 0.286 123 S C -0.310 174.340 174.600 0.084 0.000 1.098 123 S CA 0.013 58.275 58.200 0.103 0.000 0.930 123 S CB 1.112 64.447 63.200 0.226 0.000 1.070 123 S HN 2.268 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.975 119.914 0.102 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.364 62.300 0.108 0.000 1.235 124 V CB 0.000 31.858 31.823 0.059 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556