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 3cy4_1_B DATA FIRST_RESID 1 DATA SEQUENCE TEEKTcDLVG EKGKESEKEL ALLKRLTPLF QKSFESTVGQ SPDMYSYVFR DATA SEQUENCE VcREAGQHSS GAGLVQIQKS NGKETVVGRF NETQIFQGSN WIMLIYKGGD DATA SEQUENCE EYDNHcGREQ RRAVVMIScN RHTLADNFNP VSEERGKVQD cFYLFEMDSS DATA SEQUENCE LAcS 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.699 174.700 -0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 2 E N 1.499 121.699 120.200 -0.000 0.000 2.232 2 E HA 0.549 4.895 4.350 -0.007 0.000 0.265 2 E C 0.042 176.635 176.600 -0.011 0.000 1.001 2 E CA -0.891 55.507 56.400 -0.004 0.000 0.870 2 E CB 0.788 30.488 29.700 0.001 0.000 1.175 2 E HN 0.720 nan 8.360 nan 0.000 0.407 3 E N 1.001 121.186 120.200 -0.024 0.000 2.383 3 E HA 0.068 4.414 4.350 -0.007 0.000 0.264 3 E C -0.415 176.153 176.600 -0.052 0.000 1.050 3 E CA -0.001 56.373 56.400 -0.043 0.000 0.896 3 E CB 0.649 30.305 29.700 -0.074 0.000 0.982 3 E HN 0.159 nan 8.360 nan 0.000 0.424 4 K N 1.258 121.647 120.400 -0.018 0.000 2.436 4 K HA 0.078 4.394 4.320 -0.007 0.000 0.275 4 K C 0.146 176.671 176.600 -0.126 0.000 0.999 4 K CA 0.444 56.756 56.287 0.041 0.000 0.980 4 K CB 0.971 33.593 32.500 0.203 0.000 0.919 4 K HN 0.355 nan 8.250 nan 0.000 0.484 5 T N 0.890 115.387 114.554 -0.095 0.000 2.742 5 T HA 0.239 4.585 4.350 -0.007 0.000 0.282 5 T C -0.520 174.127 174.700 -0.088 0.000 1.025 5 T CA -0.742 61.145 62.100 -0.355 0.000 1.020 5 T CB 0.661 69.356 68.868 -0.289 0.000 1.317 5 T HN 0.664 nan 8.240 nan 0.000 0.538 6 c N 2.683 121.181 118.600 -0.170 0.000 2.611 6 c HA 0.373 4.939 4.570 -0.007 0.000 0.416 6 c C 0.248 174.412 174.090 0.123 0.000 1.366 6 c CA 0.045 56.430 56.329 0.093 0.000 1.761 6 c CB -0.817 41.732 42.510 0.064 0.000 2.619 6 c HN 0.774 nan 8.230 nan 0.000 0.606 7 D N 1.930 122.425 120.400 0.157 0.000 2.505 7 D HA 0.602 5.238 4.640 -0.007 0.000 0.249 7 D C -0.614 175.750 176.300 0.106 0.000 1.082 7 D CA -0.272 53.791 54.000 0.104 0.000 0.839 7 D CB 0.905 41.752 40.800 0.077 0.000 1.317 7 D HN 0.405 nan 8.370 nan 0.000 0.497 8 L N 1.761 123.038 121.223 0.089 0.000 2.400 8 L HA 0.486 4.822 4.340 -0.007 0.000 0.264 8 L C 0.610 177.522 176.870 0.071 0.000 1.061 8 L CA -1.387 53.507 54.840 0.091 0.000 0.799 8 L CB 1.556 43.667 42.059 0.085 0.000 1.240 8 L HN 0.124 nan 8.230 nan 0.000 0.461 9 V N 1.114 121.070 119.914 0.069 0.000 2.740 9 V HA 0.566 4.682 4.120 -0.007 0.000 0.303 9 V C 0.417 176.536 176.094 0.043 0.000 1.054 9 V CA 0.960 63.292 62.300 0.053 0.000 1.106 9 V CB 0.534 32.389 31.823 0.052 0.000 0.957 9 V HN 0.951 nan 8.190 nan 0.000 0.486 10 G N 5.270 114.091 108.800 0.034 0.000 2.697 10 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.686 10 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.686 10 G C -0.720 174.196 174.900 0.027 0.000 1.179 10 G CA -0.519 44.598 45.100 0.028 0.000 0.765 10 G HN 0.854 nan 8.290 nan 0.000 0.649 11 E N 0.923 121.136 120.200 0.022 0.000 2.392 11 E HA 0.196 4.542 4.350 -0.007 0.000 0.256 11 E C 0.947 177.560 176.600 0.022 0.000 1.145 11 E CA -0.174 56.238 56.400 0.020 0.000 0.929 11 E CB 0.569 30.279 29.700 0.016 0.000 0.998 11 E HN 0.534 nan 8.360 nan 0.000 0.442 12 K N -0.064 120.348 120.400 0.021 0.000 2.484 12 K HA 0.101 4.417 4.320 -0.007 0.000 0.280 12 K C 0.916 177.527 176.600 0.019 0.000 1.013 12 K CA 1.052 57.352 56.287 0.021 0.000 1.029 12 K CB 0.092 32.604 32.500 0.020 0.000 0.902 12 K HN 0.801 nan 8.250 nan 0.000 0.481 13 G N 2.639 111.451 108.800 0.019 0.000 2.213 13 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.236 13 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.236 13 G C 0.507 175.417 174.900 0.017 0.000 0.991 13 G CA 0.211 45.321 45.100 0.017 0.000 0.629 13 G HN 0.621 nan 8.290 nan 0.000 0.517 14 K N 0.398 120.809 120.400 0.019 0.000 2.447 14 K HA 0.246 4.562 4.320 -0.007 0.000 0.205 14 K C 0.370 176.983 176.600 0.023 0.000 1.059 14 K CA -0.198 56.100 56.287 0.018 0.000 1.065 14 K CB 0.935 33.446 32.500 0.017 0.000 0.885 14 K HN 0.497 nan 8.250 nan 0.000 0.545 15 E N 1.362 121.578 120.200 0.027 0.000 2.349 15 E HA 0.094 4.440 4.350 -0.007 0.000 0.262 15 E C -0.325 176.294 176.600 0.032 0.000 1.088 15 E CA -0.309 56.111 56.400 0.034 0.000 0.899 15 E CB 1.170 30.894 29.700 0.041 0.000 1.044 15 E HN -0.097 nan 8.360 nan 0.000 0.420 16 S N 1.419 117.141 115.700 0.037 0.000 2.516 16 S HA -0.040 4.426 4.470 -0.007 0.000 0.282 16 S C 0.919 175.540 174.600 0.035 0.000 1.286 16 S CA -0.394 57.826 58.200 0.034 0.000 1.066 16 S CB 0.406 63.630 63.200 0.040 0.000 0.884 16 S HN 0.412 nan 8.310 nan 0.000 0.491 17 E N 4.507 124.723 120.200 0.026 0.000 2.204 17 E HA -0.085 4.261 4.350 -0.007 0.000 0.194 17 E C 1.624 178.240 176.600 0.026 0.000 0.989 17 E CA 1.011 57.426 56.400 0.024 0.000 0.824 17 E CB -0.010 29.700 29.700 0.016 0.000 0.756 17 E HN 0.720 nan 8.360 nan 0.000 0.477 18 K N 0.767 121.182 120.400 0.026 0.000 2.057 18 K HA -0.104 4.212 4.320 -0.007 0.000 0.206 18 K C 2.124 178.749 176.600 0.042 0.000 1.050 18 K CA 0.989 57.292 56.287 0.027 0.000 0.935 18 K CB -0.019 32.496 32.500 0.025 0.000 0.715 18 K HN 0.125 nan 8.250 nan 0.000 0.439 19 E N 0.928 121.163 120.200 0.058 0.000 2.072 19 E HA -0.144 4.202 4.350 -0.007 0.000 0.191 19 E C 2.114 178.758 176.600 0.072 0.000 0.985 19 E CA 0.810 57.257 56.400 0.078 0.000 0.801 19 E CB -0.063 29.692 29.700 0.091 0.000 0.750 19 E HN 0.222 nan 8.360 nan 0.000 0.452 20 L N 0.568 121.827 121.223 0.061 0.000 2.046 20 L HA -0.197 4.139 4.340 -0.007 0.000 0.208 20 L C 2.576 179.477 176.870 0.053 0.000 1.077 20 L CA 1.097 55.973 54.840 0.061 0.000 0.747 20 L CB -0.434 41.654 42.059 0.048 0.000 0.896 20 L HN 0.139 nan 8.230 nan 0.000 0.432 21 A N -0.323 122.519 122.820 0.036 0.000 1.969 21 A HA -0.125 4.192 4.320 -0.007 0.000 0.218 21 A C 2.242 179.838 177.584 0.020 0.000 1.169 21 A CA 1.218 53.268 52.037 0.021 0.000 0.635 21 A CB -0.519 18.487 19.000 0.009 0.000 0.810 21 A HN 0.363 nan 8.150 nan 0.000 0.445 22 L N -0.704 120.537 121.223 0.031 0.000 2.109 22 L HA -0.097 4.239 4.340 -0.007 0.000 0.207 22 L C 2.460 179.362 176.870 0.054 0.000 1.086 22 L CA 0.679 55.534 54.840 0.026 0.000 0.760 22 L CB -0.368 41.707 42.059 0.027 0.000 0.910 22 L HN 0.379 nan 8.230 nan 0.000 0.437 23 L N -0.547 120.733 121.223 0.095 0.000 2.046 23 L HA -0.229 4.107 4.340 -0.007 0.000 0.208 23 L C 2.584 179.536 176.870 0.138 0.000 1.077 23 L CA 1.026 55.973 54.840 0.177 0.000 0.747 23 L CB -0.427 41.752 42.059 0.201 0.000 0.896 23 L HN 0.145 nan 8.230 nan 0.000 0.432 24 K N 0.179 120.618 120.400 0.064 0.000 2.097 24 K HA -0.179 4.137 4.320 -0.007 0.000 0.206 24 K C 2.138 178.689 176.600 -0.081 0.000 1.049 24 K CA 1.217 57.498 56.287 -0.011 0.000 0.933 24 K CB -0.261 32.238 32.500 -0.002 0.000 0.717 24 K HN 0.070 nan 8.250 nan 0.000 0.442 25 R N -0.073 120.399 120.500 -0.048 0.000 2.120 25 R HA 0.017 4.353 4.340 -0.007 0.000 0.234 25 R C 1.329 177.570 176.300 -0.098 0.000 1.123 25 R CA 1.055 57.116 56.100 -0.064 0.000 0.975 25 R CB -0.037 30.240 30.300 -0.038 0.000 0.866 25 R HN 0.139 nan 8.270 nan 0.000 0.446 26 L N 0.093 121.261 121.223 -0.092 0.000 2.592 26 L HA 0.071 4.407 4.340 -0.007 0.000 0.227 26 L C 1.479 178.079 176.870 -0.450 0.000 1.127 26 L CA 0.087 54.860 54.840 -0.111 0.000 0.884 26 L CB 0.033 42.138 42.059 0.076 0.000 1.065 26 L HN 0.208 nan 8.230 nan 0.000 0.457 27 T N 0.896 115.014 114.554 -0.727 0.000 2.685 27 T HA -0.158 4.188 4.350 -0.007 0.000 0.268 27 T C -0.466 173.724 174.700 -0.851 0.000 1.034 27 T CA 1.592 62.887 62.100 -1.342 0.000 1.149 27 T CB -1.027 67.435 68.868 -0.678 0.000 0.860 27 T HN 0.263 nan 8.240 nan 0.000 0.449 28 P HA 0.027 nan 4.420 nan 0.000 0.223 28 P C 1.161 178.386 177.300 -0.124 0.000 1.144 28 P CA 0.838 63.813 63.100 -0.208 0.000 0.783 28 P CB -0.228 31.397 31.700 -0.124 0.000 0.771 29 L N -3.464 117.695 121.223 -0.107 0.000 2.446 29 L HA 0.040 4.376 4.340 -0.007 0.000 0.219 29 L C 1.879 178.851 176.870 0.171 0.000 1.116 29 L CA 0.202 55.089 54.840 0.078 0.000 0.844 29 L CB -0.714 41.438 42.059 0.154 0.000 0.970 29 L HN -0.087 nan 8.230 nan 0.000 0.457 30 F N 1.840 121.752 119.950 -0.064 0.000 2.120 30 F HA -0.294 4.229 4.527 -0.007 0.000 0.300 30 F C 2.741 178.455 175.800 -0.143 0.000 1.095 30 F CA 1.452 59.383 58.000 -0.116 0.000 1.249 30 F CB -1.186 37.746 39.000 -0.112 0.000 0.995 30 F HN 0.372 nan 8.300 nan 0.000 0.480 31 Q N 0.629 120.474 119.800 0.075 0.000 2.436 31 Q HA -0.063 4.273 4.340 -0.007 0.000 0.209 31 Q C 0.366 176.298 176.000 -0.113 0.000 0.965 31 Q CA 0.692 56.477 55.803 -0.029 0.000 0.910 31 Q CB -0.240 28.478 28.738 -0.032 0.000 0.980 31 Q HN 0.288 nan 8.270 nan 0.000 0.491 32 K N 0.850 121.159 120.400 -0.152 0.000 2.098 32 K HA 0.420 4.736 4.320 -0.007 0.000 0.244 32 K C -0.641 175.651 176.600 -0.515 0.000 1.014 32 K CA -0.338 55.733 56.287 -0.359 0.000 0.917 32 K CB 1.489 33.724 32.500 -0.441 0.000 1.072 32 K HN -0.064 nan 8.250 nan 0.000 0.477 33 S N 0.799 116.042 115.700 -0.762 0.000 2.548 33 S HA 0.623 5.089 4.470 -0.007 0.000 0.276 33 S C -1.750 172.339 174.600 -0.853 0.000 1.129 33 S CA -0.804 57.020 58.200 -0.627 0.000 0.931 33 S CB 0.408 63.416 63.200 -0.320 0.000 1.068 33 S HN 0.391 nan 8.310 nan 0.000 0.480 34 F N 2.375 122.192 119.950 -0.221 0.000 2.520 34 F HA 0.653 5.178 4.527 -0.004 0.000 0.322 34 F C 0.349 176.073 175.800 -0.127 0.000 1.103 34 F CA -0.679 57.214 58.000 -0.179 0.000 0.926 34 F CB 1.682 40.486 39.000 -0.325 0.000 1.154 34 F HN 0.420 nan 8.300 nan 0.000 0.453 35 E N 1.368 121.739 120.200 0.285 0.000 2.343 35 E HA 0.586 4.932 4.350 -0.007 0.000 0.270 35 E C -1.650 175.264 176.600 0.523 0.000 0.895 35 E CA -0.471 56.139 56.400 0.351 0.000 0.767 35 E CB 2.383 32.200 29.700 0.196 0.000 1.248 35 E HN 0.548 nan 8.360 nan 0.000 0.440 36 S N 1.876 117.899 115.700 0.539 0.000 2.689 36 S HA 0.365 4.831 4.470 -0.007 0.000 0.274 36 S C -1.445 173.374 174.600 0.365 0.000 1.176 36 S CA -0.477 57.975 58.200 0.421 0.000 1.014 36 S CB 0.957 64.371 63.200 0.358 0.000 1.071 36 S HN 0.360 nan 8.310 nan 0.000 0.478 37 T N 4.602 119.303 114.554 0.245 0.000 2.744 37 T HA 0.628 4.974 4.350 -0.007 0.000 0.291 37 T C 0.032 174.838 174.700 0.177 0.000 0.957 37 T CA -0.363 61.853 62.100 0.194 0.000 1.002 37 T CB 0.734 69.678 68.868 0.127 0.000 0.919 37 T HN 0.966 nan 8.240 nan 0.000 0.468 38 V N 0.270 120.306 119.914 0.203 0.000 3.181 38 V HA 1.067 5.183 4.120 -0.007 0.000 0.308 38 V C 0.151 176.299 176.094 0.090 0.000 1.214 38 V CA -0.258 62.141 62.300 0.164 0.000 1.053 38 V CB 1.211 33.175 31.823 0.234 0.000 1.069 38 V HN 1.292 nan 8.190 nan 0.000 0.441 39 G N 1.294 110.119 108.800 0.041 0.000 2.757 39 G HA2 0.046 4.002 3.960 -0.007 0.000 0.638 39 G HA3 0.046 4.002 3.960 -0.007 0.000 0.638 39 G C -1.044 173.812 174.900 -0.073 0.000 1.344 39 G CA 0.009 45.082 45.100 -0.045 0.000 0.855 39 G HN 1.239 nan 8.290 nan 0.000 0.537 40 Q N -0.879 118.861 119.800 -0.100 0.000 2.413 40 Q HA 0.658 4.994 4.340 -0.007 0.000 0.276 40 Q C 0.316 176.252 176.000 -0.106 0.000 1.099 40 Q CA -0.379 55.377 55.803 -0.078 0.000 0.814 40 Q CB 2.134 30.844 28.738 -0.048 0.000 1.379 40 Q HN 0.944 nan 8.270 nan 0.000 0.436 41 S N 1.624 117.277 115.700 -0.078 0.000 2.563 41 S HA 0.066 4.532 4.470 -0.007 0.000 0.284 41 S C -1.442 173.122 174.600 -0.060 0.000 1.331 41 S CA -0.811 57.346 58.200 -0.072 0.000 1.047 41 S CB 0.341 63.516 63.200 -0.042 0.000 0.859 41 S HN 0.511 nan 8.310 nan 0.000 0.514 42 P HA 0.235 nan 4.420 nan 0.000 0.257 42 P C -0.616 176.623 177.300 -0.101 0.000 1.325 42 P CA 0.152 63.219 63.100 -0.054 0.000 0.850 42 P CB 0.053 31.742 31.700 -0.018 0.000 1.324 43 D N 0.293 120.579 120.400 -0.190 0.000 2.755 43 D HA 0.139 4.775 4.640 -0.007 0.000 0.257 43 D C 0.204 176.007 176.300 -0.828 0.000 1.291 43 D CA -0.173 53.568 54.000 -0.433 0.000 0.836 43 D CB 0.350 40.975 40.800 -0.291 0.000 1.059 43 D HN 0.250 nan 8.370 nan 0.000 0.486 44 M N 1.166 120.479 119.600 -0.478 0.000 2.188 44 M HA 0.207 4.683 4.480 -0.007 0.000 0.354 44 M C -1.279 174.802 176.300 -0.365 0.000 1.342 44 M CA 0.138 55.216 55.300 -0.370 0.000 1.117 44 M CB 0.427 32.939 32.600 -0.146 0.000 1.670 44 M HN -0.028 nan 8.290 nan 0.000 0.466 45 Y N 1.698 121.983 120.300 -0.025 0.000 2.524 45 Y HA 0.482 5.027 4.550 -0.007 0.000 0.344 45 Y C -0.141 175.696 175.900 -0.105 0.000 1.012 45 Y CA -1.157 56.862 58.100 -0.135 0.000 1.068 45 Y CB 2.126 40.379 38.460 -0.344 0.000 1.249 45 Y HN 0.579 nan 8.280 nan 0.000 0.468 46 S N 1.717 117.442 115.700 0.042 0.000 2.640 46 S HA 0.482 4.948 4.470 -0.007 0.000 0.320 46 S C -1.668 172.948 174.600 0.027 0.000 1.097 46 S CA -0.471 57.779 58.200 0.084 0.000 1.092 46 S CB -0.039 63.209 63.200 0.081 0.000 0.988 46 S HN 0.514 nan 8.310 nan 0.000 0.470 47 Y N 3.250 123.727 120.300 0.294 0.000 2.320 47 Y HA 0.532 5.079 4.550 -0.005 0.000 0.334 47 Y C 0.119 176.204 175.900 0.307 0.000 1.055 47 Y CA -0.602 57.690 58.100 0.319 0.000 1.143 47 Y CB 1.511 40.272 38.460 0.503 0.000 1.193 47 Y HN 0.366 nan 8.280 nan 0.000 0.477 48 V N 5.504 125.599 119.914 0.302 0.000 2.444 48 V HA 0.339 4.455 4.120 -0.007 0.000 0.294 48 V C -1.016 175.140 176.094 0.103 0.000 1.022 48 V CA -0.947 61.443 62.300 0.149 0.000 0.850 48 V CB 1.397 33.262 31.823 0.069 0.000 0.992 48 V HN 0.542 nan 8.190 nan 0.000 0.426 49 F N 5.801 125.590 119.950 -0.268 0.000 2.540 49 F HA 0.829 5.354 4.527 -0.005 0.000 0.317 49 F C -0.302 175.456 175.800 -0.069 0.000 1.104 49 F CA -0.808 57.019 58.000 -0.288 0.000 0.913 49 F CB 1.636 40.156 39.000 -0.800 0.000 1.170 49 F HN 0.406 nan 8.300 nan 0.000 0.450 50 R N 3.870 123.992 120.500 -0.630 0.000 2.698 50 R HA 0.622 4.958 4.340 -0.007 0.000 0.275 50 R C -1.814 174.101 176.300 -0.641 0.000 1.001 50 R CA -1.283 54.450 56.100 -0.613 0.000 0.896 50 R CB 2.451 32.570 30.300 -0.302 0.000 1.218 50 R HN 0.467 nan 8.270 nan 0.000 0.462 51 V N 1.939 121.591 119.914 -0.437 0.000 2.368 51 V HA 0.057 4.173 4.120 -0.007 0.000 0.266 51 V C 0.501 176.410 176.094 -0.309 0.000 1.045 51 V CA -0.416 61.799 62.300 -0.142 0.000 0.899 51 V CB 0.813 32.693 31.823 0.094 0.000 1.006 51 V HN 1.047 nan 8.190 nan 0.000 0.470 52 c N 4.779 123.172 118.600 -0.346 0.000 4.331 52 c HA -0.130 4.436 4.570 -0.007 0.000 0.293 52 c C 0.841 174.193 174.090 -1.231 0.000 1.436 52 c CA 0.494 56.316 56.329 -0.846 0.000 1.993 52 c CB -2.536 39.279 42.510 -1.158 0.000 1.266 52 c HN 0.889 nan 8.230 nan 0.000 0.795 53 R N -0.252 119.628 120.500 -1.033 0.000 2.739 53 R HA 0.502 4.838 4.340 -0.007 0.000 0.271 53 R C -0.416 175.622 176.300 -0.435 0.000 1.010 53 R CA -0.810 54.800 56.100 -0.816 0.000 0.897 53 R CB 0.738 30.774 30.300 -0.441 0.000 1.236 53 R HN 0.289 nan 8.270 nan 0.000 0.466 54 E N 0.967 121.094 120.200 -0.123 0.000 2.406 54 E HA 0.136 4.482 4.350 -0.007 0.000 0.258 54 E C 0.174 176.769 176.600 -0.009 0.000 1.043 54 E CA 0.413 56.882 56.400 0.115 0.000 0.929 54 E CB 0.814 30.565 29.700 0.084 0.000 0.969 54 E HN 0.634 nan 8.360 nan 0.000 0.462 55 A N 3.978 126.806 122.820 0.013 0.000 2.197 55 A HA 0.346 4.662 4.320 -0.007 0.000 0.210 55 A C 1.089 178.655 177.584 -0.031 0.000 1.180 55 A CA 0.511 52.532 52.037 -0.027 0.000 0.846 55 A CB 0.084 19.086 19.000 0.003 0.000 0.884 55 A HN 0.618 nan 8.150 nan 0.000 0.487 56 G N -1.670 107.113 108.800 -0.029 0.000 2.537 56 G HA2 0.450 4.406 3.960 -0.007 0.000 0.297 56 G HA3 0.450 4.406 3.960 -0.007 0.000 0.297 56 G C 0.109 174.933 174.900 -0.126 0.000 1.310 56 G CA -0.175 44.885 45.100 -0.066 0.000 1.027 56 G HN 0.074 nan 8.290 nan 0.000 0.505 57 Q N -0.730 118.910 119.800 -0.266 0.000 2.159 57 Q HA 0.126 4.463 4.340 -0.007 0.000 0.217 57 Q C 0.048 175.764 176.000 -0.473 0.000 0.818 57 Q CA 0.014 55.598 55.803 -0.365 0.000 1.008 57 Q CB 0.673 29.156 28.738 -0.424 0.000 1.148 57 Q HN 0.650 nan 8.270 nan 0.000 0.491 58 H N -0.437 118.620 119.070 -0.022 0.000 2.567 58 H HA 0.250 4.802 4.556 -0.007 0.000 0.267 58 H C 0.117 175.427 175.328 -0.029 0.000 1.148 58 H CA -0.584 55.450 56.048 -0.025 0.000 1.031 58 H CB 0.851 30.596 29.762 -0.028 0.000 1.691 58 H HN -0.020 nan 8.280 nan 0.000 0.588 59 S N 0.918 116.642 115.700 0.040 0.000 3.549 59 S HA -0.192 4.274 4.470 -0.007 0.000 0.366 59 S C 1.458 176.057 174.600 -0.000 0.000 1.012 59 S CA 0.911 59.122 58.200 0.018 0.000 1.141 59 S CB -1.431 61.780 63.200 0.017 0.000 0.910 59 S HN 0.726 nan 8.310 nan 0.000 0.471 60 S N -0.221 115.475 115.700 -0.007 0.000 2.577 60 S HA 0.462 4.928 4.470 -0.007 0.000 0.219 60 S C 1.357 175.864 174.600 -0.154 0.000 0.962 60 S CA 0.491 58.658 58.200 -0.054 0.000 0.921 60 S CB 0.399 63.585 63.200 -0.023 0.000 0.789 60 S HN 2.021 nan 8.310 nan 0.000 0.497 61 G N 0.901 109.589 108.800 -0.188 0.000 2.198 61 G HA2 -0.078 3.878 3.960 -0.007 0.000 0.257 61 G HA3 -0.078 3.878 3.960 -0.007 0.000 0.257 61 G C 0.177 174.713 174.900 -0.606 0.000 1.042 61 G CA -0.155 44.648 45.100 -0.495 0.000 0.791 61 G HN 1.265 nan 8.290 nan 0.000 0.502 62 A N -0.394 122.289 122.820 -0.228 0.000 2.366 62 A HA 0.736 5.052 4.320 -0.007 0.000 0.272 62 A C 1.509 179.084 177.584 -0.015 0.000 1.135 62 A CA 0.982 52.926 52.037 -0.155 0.000 0.804 62 A CB 0.992 19.953 19.000 -0.065 0.000 1.064 62 A HN 1.431 nan 8.150 nan 0.000 0.499 63 G N 0.878 109.604 108.800 -0.123 0.000 2.719 63 G HA2 0.400 4.356 3.960 -0.007 0.000 0.211 63 G HA3 0.400 4.356 3.960 -0.007 0.000 0.211 63 G C 0.116 175.137 174.900 0.203 0.000 1.140 63 G CA 0.305 45.329 45.100 -0.127 0.000 0.790 63 G HN 0.668 nan 8.290 nan 0.000 0.529 64 L N 0.805 122.129 121.223 0.168 0.000 2.543 64 L HA 0.581 4.917 4.340 -0.007 0.000 0.265 64 L C -1.528 175.392 176.870 0.083 0.000 0.945 64 L CA -0.662 54.294 54.840 0.192 0.000 0.869 64 L CB 2.407 44.580 42.059 0.190 0.000 1.294 64 L HN -0.135 nan 8.230 nan 0.000 0.405 65 V N 3.412 123.375 119.914 0.082 0.000 2.864 65 V HA 0.479 4.595 4.120 -0.007 0.000 0.314 65 V C -0.700 175.416 176.094 0.037 0.000 1.073 65 V CA -0.564 61.754 62.300 0.030 0.000 0.956 65 V CB 1.997 33.824 31.823 0.006 0.000 1.023 65 V HN 0.763 nan 8.190 nan 0.000 0.435 66 Q N 2.908 122.653 119.800 -0.091 0.000 2.357 66 Q HA 0.577 4.913 4.340 -0.007 0.000 0.266 66 Q C -1.500 174.381 176.000 -0.199 0.000 1.021 66 Q CA -0.454 55.163 55.803 -0.311 0.000 0.784 66 Q CB 1.408 29.850 28.738 -0.495 0.000 1.243 66 Q HN 0.729 nan 8.270 nan 0.000 0.465 67 I N 3.336 123.829 120.570 -0.129 0.000 2.331 67 I HA 0.136 4.302 4.170 -0.007 0.000 0.292 67 I C -0.045 176.103 176.117 0.050 0.000 0.998 67 I CA -0.676 60.610 61.300 -0.023 0.000 1.267 67 I CB 1.591 39.593 38.000 0.004 0.000 1.386 67 I HN 0.564 nan 8.210 nan 0.000 0.476 68 Q N 6.192 126.041 119.800 0.082 0.000 2.307 68 Q HA 0.068 4.404 4.340 -0.007 0.000 0.261 68 Q C 0.793 176.841 176.000 0.080 0.000 1.051 68 Q CA 0.060 55.950 55.803 0.145 0.000 0.911 68 Q CB 0.699 29.509 28.738 0.121 0.000 1.227 68 Q HN 0.325 nan 8.270 nan 0.000 0.418 69 K N 1.546 121.984 120.400 0.063 0.000 2.103 69 K HA -0.154 4.162 4.320 -0.007 0.000 0.207 69 K C 1.675 178.288 176.600 0.022 0.000 1.048 69 K CA 1.610 57.916 56.287 0.031 0.000 0.930 69 K CB -0.375 32.131 32.500 0.009 0.000 0.716 69 K HN 0.754 nan 8.250 nan 0.000 0.444 70 S N 1.749 117.460 115.700 0.018 0.000 2.383 70 S HA -0.144 4.322 4.470 -0.007 0.000 0.227 70 S C 1.335 175.949 174.600 0.022 0.000 1.026 70 S CA 1.483 59.692 58.200 0.015 0.000 0.981 70 S CB -0.260 62.947 63.200 0.012 0.000 0.818 70 S HN 0.456 nan 8.310 nan 0.000 0.472 71 N N -0.642 118.077 118.700 0.032 0.000 2.118 71 N HA 0.298 5.034 4.740 -0.007 0.000 0.226 71 N C 1.071 176.602 175.510 0.036 0.000 1.305 71 N CA 0.391 53.460 53.050 0.031 0.000 0.890 71 N CB -0.040 38.467 38.487 0.032 0.000 1.118 71 N HN 0.574 nan 8.380 nan 0.000 0.511 72 G N 0.682 109.505 108.800 0.039 0.000 2.184 72 G HA2 -0.391 3.565 3.960 -0.007 0.000 0.264 72 G HA3 -0.391 3.565 3.960 -0.007 0.000 0.264 72 G C -0.083 174.850 174.900 0.055 0.000 0.975 72 G CA 0.504 45.629 45.100 0.042 0.000 0.642 72 G HN 0.669 nan 8.290 nan 0.000 0.536 73 K N 1.055 121.488 120.400 0.055 0.000 2.448 73 K HA 0.284 4.600 4.320 -0.007 0.000 0.278 73 K C 0.346 176.978 176.600 0.054 0.000 1.009 73 K CA 0.078 56.400 56.287 0.058 0.000 0.995 73 K CB 0.263 32.790 32.500 0.044 0.000 0.917 73 K HN 0.405 nan 8.250 nan 0.000 0.481 74 E N 3.131 123.379 120.200 0.079 0.000 2.134 74 E HA 0.134 4.480 4.350 -0.007 0.000 0.278 74 E C -1.298 175.314 176.600 0.021 0.000 0.959 74 E CA -0.581 55.854 56.400 0.059 0.000 0.783 74 E CB 1.254 31.031 29.700 0.128 0.000 1.095 74 E HN 0.463 nan 8.360 nan 0.000 0.399 75 T N 3.843 118.377 114.554 -0.034 0.000 2.779 75 T HA 0.243 4.589 4.350 -0.007 0.000 0.280 75 T C -0.501 174.146 174.700 -0.087 0.000 0.987 75 T CA -0.569 61.490 62.100 -0.069 0.000 0.966 75 T CB 1.227 70.028 68.868 -0.113 0.000 0.933 75 T HN 0.281 nan 8.240 nan 0.000 0.442 76 V N 4.990 124.859 119.914 -0.075 0.000 2.470 76 V HA 0.082 4.198 4.120 -0.007 0.000 0.276 76 V C 1.319 177.347 176.094 -0.110 0.000 1.040 76 V CA 0.005 62.260 62.300 -0.075 0.000 1.008 76 V CB 1.007 32.790 31.823 -0.066 0.000 0.990 76 V HN 0.828 nan 8.190 nan 0.000 0.477 77 V N 3.998 123.847 119.914 -0.109 0.000 2.599 77 V HA 0.326 4.442 4.120 -0.007 0.000 0.245 77 V C 1.095 177.187 176.094 -0.005 0.000 1.046 77 V CA 1.448 63.653 62.300 -0.158 0.000 1.065 77 V CB -0.038 31.665 31.823 -0.201 0.000 0.703 77 V HN 0.970 nan 8.190 nan 0.000 0.464 78 G N -0.320 108.505 108.800 0.042 0.000 2.732 78 G HA2 0.580 4.536 3.960 -0.007 0.000 0.296 78 G HA3 0.580 4.536 3.960 -0.007 0.000 0.296 78 G C -1.320 173.553 174.900 -0.044 0.000 1.448 78 G CA -0.836 44.326 45.100 0.103 0.000 0.911 78 G HN 0.057 nan 8.290 nan 0.000 0.528 79 R N 0.846 121.275 120.500 -0.119 0.000 2.393 79 R HA 0.340 4.676 4.340 -0.007 0.000 0.310 79 R C 0.811 176.849 176.300 -0.437 0.000 0.968 79 R CA -0.860 55.032 56.100 -0.347 0.000 0.867 79 R CB 1.215 31.332 30.300 -0.305 0.000 1.124 79 R HN 0.620 nan 8.270 nan 0.000 0.450 80 F N 1.225 120.851 119.950 -0.540 0.000 2.699 80 F HA -0.023 4.500 4.527 -0.007 0.000 0.298 80 F C 1.071 176.776 175.800 -0.157 0.000 1.154 80 F CA 0.358 58.050 58.000 -0.512 0.000 1.457 80 F CB -0.591 38.065 39.000 -0.573 0.000 1.106 80 F HN 0.545 nan 8.300 nan 0.000 0.585 81 N N 0.474 119.008 118.700 -0.277 0.000 2.461 81 N HA -0.045 4.691 4.740 -0.007 0.000 0.188 81 N C -0.073 175.432 175.510 -0.008 0.000 1.134 81 N CA 0.140 53.136 53.050 -0.090 0.000 0.878 81 N CB -0.183 38.192 38.487 -0.187 0.000 0.972 81 N HN 0.495 nan 8.380 nan 0.000 0.456 82 E N 0.876 121.091 120.200 0.026 0.000 3.898 82 E HA 0.140 4.486 4.350 -0.007 0.000 0.219 82 E C -1.081 175.631 176.600 0.186 0.000 1.207 82 E CA -0.298 56.153 56.400 0.084 0.000 1.240 82 E CB 1.273 31.008 29.700 0.057 0.000 1.239 82 E HN 0.169 nan 8.360 nan 0.000 0.422 83 T N 1.379 116.066 114.554 0.222 0.000 2.875 83 T HA 0.303 4.649 4.350 -0.007 0.000 0.284 83 T C -0.334 174.489 174.700 0.205 0.000 0.995 83 T CA -0.343 61.937 62.100 0.300 0.000 1.060 83 T CB 1.745 70.817 68.868 0.341 0.000 0.967 83 T HN 0.226 nan 8.240 nan 0.000 0.476 84 Q N 2.621 122.536 119.800 0.192 0.000 2.372 84 Q HA 0.768 5.104 4.340 -0.007 0.000 0.273 84 Q C -1.771 174.333 176.000 0.173 0.000 1.078 84 Q CA -0.812 55.105 55.803 0.189 0.000 0.806 84 Q CB 1.869 30.734 28.738 0.211 0.000 1.332 84 Q HN 0.727 nan 8.270 nan 0.000 0.435 85 I N 4.665 125.357 120.570 0.203 0.000 2.680 85 I HA 0.615 4.781 4.170 -0.007 0.000 0.291 85 I C -1.914 174.334 176.117 0.218 0.000 1.244 85 I CA -0.794 60.573 61.300 0.112 0.000 1.042 85 I CB 1.346 39.390 38.000 0.073 0.000 1.277 85 I HN 0.784 nan 8.210 nan 0.000 0.423 86 F N 4.888 124.856 119.950 0.031 0.000 2.686 86 F HA 0.661 5.182 4.527 -0.011 0.000 0.311 86 F C -1.478 174.245 175.800 -0.129 0.000 1.128 86 F CA -0.706 57.280 58.000 -0.023 0.000 0.946 86 F CB 1.232 40.239 39.000 0.012 0.000 1.336 86 F HN 0.530 nan 8.300 nan 0.000 0.457 87 Q N 1.393 121.130 119.800 -0.106 0.000 2.433 87 Q HA 0.871 5.207 4.340 -0.007 0.000 0.279 87 Q C -1.050 174.441 176.000 -0.849 0.000 1.105 87 Q CA -1.011 54.465 55.803 -0.545 0.000 0.815 87 Q CB 2.631 31.159 28.738 -0.351 0.000 1.403 87 Q HN 1.104 nan 8.270 nan 0.000 0.435 88 G N 0.309 108.098 108.800 -1.685 0.000 3.119 88 G HA2 0.335 4.291 3.960 -0.007 0.000 0.206 88 G HA3 0.335 4.291 3.960 -0.007 0.000 0.206 88 G C 0.082 174.549 174.900 -0.723 0.000 1.313 88 G CA -0.335 43.989 45.100 -1.293 0.000 1.010 88 G HN 0.594 nan 8.290 nan 0.000 0.578 89 S N 0.114 115.622 115.700 -0.320 0.000 2.348 89 S HA -0.064 4.402 4.470 -0.007 0.000 0.221 89 S C 1.231 175.749 174.600 -0.136 0.000 1.033 89 S CA 0.963 59.080 58.200 -0.138 0.000 1.010 89 S CB -0.132 63.075 63.200 0.012 0.000 0.891 89 S HN 0.509 nan 8.310 nan 0.000 0.442 90 N N 0.484 119.158 118.700 -0.044 0.000 2.497 90 N HA 0.187 4.923 4.740 -0.007 0.000 0.284 90 N C -1.006 174.590 175.510 0.143 0.000 1.459 90 N CA -0.104 52.967 53.050 0.035 0.000 0.899 90 N CB 0.872 39.416 38.487 0.095 0.000 1.316 90 N HN 0.572 nan 8.380 nan 0.000 0.500 91 W N -0.174 121.116 121.300 -0.017 0.000 3.074 91 W HA 0.596 5.257 4.660 0.001 0.000 0.332 91 W C -2.002 174.482 176.519 -0.059 0.000 1.253 91 W CA -0.672 56.651 57.345 -0.037 0.000 1.180 91 W CB 0.626 30.064 29.460 -0.038 0.000 1.445 91 W HN -0.334 nan 8.180 nan 0.000 0.573 92 I N 2.697 123.366 120.570 0.165 0.000 2.569 92 I HA 0.320 4.486 4.170 -0.007 0.000 0.290 92 I C -0.643 175.504 176.117 0.051 0.000 1.088 92 I CA -0.965 60.315 61.300 -0.034 0.000 1.047 92 I CB 2.546 40.506 38.000 -0.068 0.000 1.237 92 I HN 0.423 nan 8.210 nan 0.000 0.421 93 M N 7.162 126.658 119.600 -0.174 0.000 2.205 93 M HA 0.543 5.019 4.480 -0.007 0.000 0.344 93 M C -1.914 174.161 176.300 -0.375 0.000 1.085 93 M CA -0.747 54.363 55.300 -0.318 0.000 1.001 93 M CB 1.680 33.931 32.600 -0.582 0.000 1.626 93 M HN 0.503 nan 8.290 nan 0.000 0.442 94 L N 7.089 128.182 121.223 -0.217 0.000 2.333 94 L HA 0.686 5.022 4.340 -0.007 0.000 0.280 94 L C -1.699 175.041 176.870 -0.216 0.000 1.004 94 L CA -0.202 54.524 54.840 -0.191 0.000 0.820 94 L CB 1.493 43.450 42.059 -0.170 0.000 1.247 94 L HN 0.733 nan 8.230 nan 0.000 0.416 95 I N 5.439 125.932 120.570 -0.128 0.000 2.465 95 I HA 0.343 4.509 4.170 -0.007 0.000 0.291 95 I C -1.226 174.936 176.117 0.077 0.000 1.014 95 I CA -0.521 60.757 61.300 -0.036 0.000 1.093 95 I CB 1.673 39.720 38.000 0.078 0.000 1.267 95 I HN 0.537 nan 8.210 nan 0.000 0.431 96 Y N 5.569 125.944 120.300 0.125 0.000 2.328 96 Y HA 0.437 4.984 4.550 -0.005 0.000 0.333 96 Y C 0.184 176.146 175.900 0.102 0.000 0.958 96 Y CA -0.994 57.177 58.100 0.118 0.000 1.167 96 Y CB 1.730 40.266 38.460 0.127 0.000 1.151 96 Y HN 0.483 nan 8.280 nan 0.000 0.470 97 K N 0.602 121.146 120.400 0.240 0.000 2.526 97 K HA 0.576 4.892 4.320 -0.007 0.000 0.256 97 K C 0.653 177.310 176.600 0.095 0.000 1.035 97 K CA -0.257 56.125 56.287 0.158 0.000 1.011 97 K CB 0.952 33.529 32.500 0.128 0.000 1.343 97 K HN 0.823 nan 8.250 nan 0.000 0.510 98 G N 0.046 108.887 108.800 0.068 0.000 2.176 98 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.252 98 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.252 98 G C 0.371 175.268 174.900 -0.005 0.000 1.024 98 G CA 0.064 45.177 45.100 0.020 0.000 0.755 98 G HN 0.760 nan 8.290 nan 0.000 0.507 99 G N -0.859 107.950 108.800 0.016 0.000 2.653 99 G HA2 0.467 4.423 3.960 -0.007 0.000 0.265 99 G HA3 0.467 4.423 3.960 -0.007 0.000 0.265 99 G C -0.039 174.834 174.900 -0.044 0.000 1.237 99 G CA -0.097 44.988 45.100 -0.025 0.000 0.946 99 G HN 0.242 nan 8.290 nan 0.000 0.522 100 D N 0.406 120.761 120.400 -0.075 0.000 2.423 100 D HA 0.121 4.757 4.640 -0.007 0.000 0.238 100 D C 0.651 176.901 176.300 -0.083 0.000 1.142 100 D CA 0.524 54.482 54.000 -0.070 0.000 0.884 100 D CB 0.809 41.562 40.800 -0.077 0.000 1.199 100 D HN 0.343 nan 8.370 nan 0.000 0.438 101 E N 0.789 120.972 120.200 -0.028 0.000 2.392 101 E HA 0.030 4.376 4.350 -0.007 0.000 0.264 101 E C -0.302 176.317 176.600 0.032 0.000 1.024 101 E CA -0.096 56.318 56.400 0.022 0.000 0.903 101 E CB 0.444 30.180 29.700 0.061 0.000 0.963 101 E HN 0.314 nan 8.360 nan 0.000 0.432 102 Y N 1.601 121.960 120.300 0.097 0.000 2.379 102 Y HA -0.066 4.480 4.550 -0.007 0.000 0.337 102 Y C 1.203 177.167 175.900 0.106 0.000 1.238 102 Y CA 0.337 58.509 58.100 0.120 0.000 1.405 102 Y CB 0.571 39.121 38.460 0.150 0.000 1.310 102 Y HN 0.554 nan 8.280 nan 0.000 0.569 103 D N 0.607 121.192 120.400 0.308 0.000 2.216 103 D HA -0.036 4.600 4.640 -0.007 0.000 0.208 103 D C 0.309 176.700 176.300 0.151 0.000 0.960 103 D CA 1.248 55.359 54.000 0.186 0.000 0.861 103 D CB 0.100 40.989 40.800 0.148 0.000 0.985 103 D HN 0.547 nan 8.370 nan 0.000 0.493 104 N N -1.111 117.697 118.700 0.180 0.000 2.307 104 N HA 0.145 4.881 4.740 -0.007 0.000 0.248 104 N C -1.052 174.337 175.510 -0.202 0.000 1.322 104 N CA -0.178 52.868 53.050 -0.006 0.000 0.861 104 N CB 0.759 39.199 38.487 -0.077 0.000 1.303 104 N HN 0.056 nan 8.380 nan 0.000 0.498 105 H N -1.832 117.210 119.070 -0.048 0.000 2.946 105 H HA 0.392 4.944 4.556 -0.007 0.000 0.365 105 H C 0.050 175.217 175.328 -0.268 0.000 1.197 105 H CA -0.936 54.964 56.048 -0.246 0.000 1.131 105 H CB 1.285 30.710 29.762 -0.561 0.000 1.849 105 H HN -0.019 nan 8.280 nan 0.000 0.555 106 c N 1.857 120.378 118.600 -0.131 0.000 4.114 106 c HA -0.104 4.462 4.570 -0.007 0.000 0.300 106 c C 1.720 175.826 174.090 0.026 0.000 1.423 106 c CA 1.145 57.427 56.329 -0.079 0.000 2.034 106 c CB -2.562 39.855 42.510 -0.154 0.000 1.299 106 c HN 1.449 nan 8.230 nan 0.000 0.727 107 G N 0.123 108.934 108.800 0.019 0.000 2.233 107 G HA2 -0.354 3.602 3.960 -0.007 0.000 0.270 107 G HA3 -0.354 3.602 3.960 -0.007 0.000 0.270 107 G C 0.574 175.521 174.900 0.080 0.000 1.011 107 G CA 0.892 46.017 45.100 0.041 0.000 0.762 107 G HN 1.247 nan 8.290 nan 0.000 0.511 108 R N -1.515 119.058 120.500 0.121 0.000 3.770 108 R HA -0.211 4.125 4.340 -0.007 0.000 0.305 108 R C 1.013 177.425 176.300 0.186 0.000 1.184 108 R CA 1.567 57.771 56.100 0.173 0.000 0.823 108 R CB -1.875 28.492 30.300 0.111 0.000 1.285 108 R HN 1.012 nan 8.270 nan 0.000 0.499 109 E N 0.861 121.191 120.200 0.217 0.000 2.391 109 E HA 0.128 4.474 4.350 -0.007 0.000 0.255 109 E C -0.415 176.319 176.600 0.224 0.000 1.187 109 E CA -0.671 55.845 56.400 0.195 0.000 0.941 109 E CB 0.565 30.376 29.700 0.185 0.000 1.010 109 E HN 0.146 nan 8.360 nan 0.000 0.458 110 Q N 1.009 120.898 119.800 0.148 0.000 2.352 110 Q HA 0.143 4.479 4.340 -0.007 0.000 0.260 110 Q C -0.159 175.915 176.000 0.123 0.000 0.976 110 Q CA -0.073 55.787 55.803 0.096 0.000 0.881 110 Q CB 0.839 29.618 28.738 0.069 0.000 1.235 110 Q HN 0.330 nan 8.270 nan 0.000 0.419 111 R N 1.304 121.815 120.500 0.018 0.000 2.827 111 R HA 0.258 4.594 4.340 -0.007 0.000 0.269 111 R C 0.019 176.424 176.300 0.175 0.000 1.048 111 R CA 0.196 56.336 56.100 0.066 0.000 1.173 111 R CB 0.517 30.758 30.300 -0.097 0.000 1.070 111 R HN 0.506 nan 8.270 nan 0.000 0.498 112 R N -0.029 120.654 120.500 0.305 0.000 2.626 112 R HA 0.498 4.834 4.340 -0.007 0.000 0.274 112 R C -1.950 174.588 176.300 0.397 0.000 1.031 112 R CA -0.479 55.805 56.100 0.307 0.000 0.898 112 R CB 1.988 32.468 30.300 0.301 0.000 1.222 112 R HN 0.697 nan 8.270 nan 0.000 0.455 113 A N 3.264 126.285 122.820 0.335 0.000 2.318 113 A HA 0.638 4.954 4.320 -0.007 0.000 0.324 113 A C -1.153 176.581 177.584 0.251 0.000 1.170 113 A CA -0.610 51.649 52.037 0.369 0.000 0.810 113 A CB 1.705 20.863 19.000 0.264 0.000 1.198 113 A HN 0.382 nan 8.150 nan 0.000 0.484 114 V N 3.272 123.371 119.914 0.308 0.000 2.444 114 V HA 0.449 4.565 4.120 -0.007 0.000 0.294 114 V C -0.611 175.556 176.094 0.121 0.000 1.022 114 V CA -0.453 61.928 62.300 0.135 0.000 0.850 114 V CB 1.595 33.479 31.823 0.102 0.000 0.992 114 V HN 0.649 nan 8.190 nan 0.000 0.426 115 V N 5.993 125.873 119.914 -0.057 0.000 2.407 115 V HA 0.454 4.570 4.120 -0.007 0.000 0.291 115 V C -0.121 175.918 176.094 -0.091 0.000 1.018 115 V CA -0.525 61.710 62.300 -0.108 0.000 0.842 115 V CB 1.599 33.197 31.823 -0.375 0.000 0.996 115 V HN 0.886 nan 8.190 nan 0.000 0.426 116 M N 7.290 126.857 119.600 -0.055 0.000 2.077 116 M HA 0.529 5.005 4.480 -0.007 0.000 0.348 116 M C -0.859 175.438 176.300 -0.005 0.000 1.252 116 M CA 0.090 55.363 55.300 -0.044 0.000 1.096 116 M CB 0.230 32.781 32.600 -0.082 0.000 1.568 116 M HN 0.516 nan 8.290 nan 0.000 0.456 117 I N 4.205 124.798 120.570 0.037 0.000 2.297 117 I HA 0.291 4.457 4.170 -0.007 0.000 0.291 117 I C -0.109 176.069 176.117 0.101 0.000 1.033 117 I CA -0.350 60.981 61.300 0.051 0.000 1.253 117 I CB 0.902 38.927 38.000 0.041 0.000 1.396 117 I HN 0.623 nan 8.210 nan 0.000 0.476 118 S N 4.805 120.554 115.700 0.081 0.000 2.578 118 S HA 0.213 4.679 4.470 -0.007 0.000 0.283 118 S C -0.204 174.443 174.600 0.078 0.000 1.195 118 S CA -0.644 57.619 58.200 0.104 0.000 1.050 118 S CB 1.612 64.854 63.200 0.070 0.000 1.012 118 S HN 0.790 nan 8.310 nan 0.000 0.511 119 c N 3.896 122.545 118.600 0.082 0.000 2.634 119 c HA 0.396 4.962 4.570 -0.007 0.000 0.418 119 c C 0.047 174.157 174.090 0.035 0.000 1.373 119 c CA -0.223 56.132 56.329 0.044 0.000 1.756 119 c CB -1.173 41.358 42.510 0.034 0.000 2.589 119 c HN 0.846 nan 8.230 nan 0.000 0.602 120 N N 4.201 122.912 118.700 0.018 0.000 2.629 120 N HA 0.200 4.936 4.740 -0.007 0.000 0.277 120 N C 0.698 176.183 175.510 -0.042 0.000 1.188 120 N CA -0.496 52.566 53.050 0.021 0.000 0.835 120 N CB 0.846 39.378 38.487 0.075 0.000 1.420 120 N HN 0.890 nan 8.380 nan 0.000 0.542 121 R N 1.900 122.297 120.500 -0.172 0.000 2.328 121 R HA 0.003 4.339 4.340 -0.007 0.000 0.207 121 R C 0.156 176.303 176.300 -0.255 0.000 1.056 121 R CA 0.966 56.926 56.100 -0.233 0.000 1.016 121 R CB -0.238 29.885 30.300 -0.295 0.000 0.872 121 R HN 0.449 nan 8.270 nan 0.000 0.471 122 H N -0.127 118.957 119.070 0.022 0.000 2.525 122 H HA 0.109 4.660 4.556 -0.007 0.000 0.275 122 H C 0.353 175.698 175.328 0.028 0.000 0.984 122 H CA 1.084 57.146 56.048 0.023 0.000 1.264 122 H CB 0.582 30.359 29.762 0.024 0.000 1.432 122 H HN 0.166 nan 8.280 nan 0.000 0.549 123 T N -0.191 114.440 114.554 0.128 0.000 2.909 123 T HA 0.255 4.601 4.350 -0.007 0.000 0.299 123 T C 0.656 175.400 174.700 0.073 0.000 1.073 123 T CA -0.655 61.505 62.100 0.101 0.000 0.999 123 T CB 1.797 70.735 68.868 0.115 0.000 1.098 123 T HN -0.012 nan 8.240 nan 0.000 0.477 124 L N 3.529 124.795 121.223 0.072 0.000 2.156 124 L HA 0.617 4.953 4.340 -0.007 0.000 0.208 124 L C 0.630 177.554 176.870 0.091 0.000 1.095 124 L CA 1.599 56.477 54.840 0.064 0.000 0.770 124 L CB -0.346 41.747 42.059 0.057 0.000 0.914 124 L HN 0.861 nan 8.230 nan 0.000 0.439 125 A N -1.159 121.738 122.820 0.129 0.000 2.560 125 A HA 0.561 4.877 4.320 -0.007 0.000 0.300 125 A C -1.635 176.067 177.584 0.197 0.000 1.062 125 A CA -0.447 51.684 52.037 0.156 0.000 0.767 125 A CB 0.716 19.885 19.000 0.282 0.000 1.288 125 A HN 0.109 nan 8.150 nan 0.000 0.396 126 D N 0.812 121.297 120.400 0.142 0.000 2.648 126 D HA 0.493 5.129 4.640 -0.007 0.000 0.244 126 D C -0.007 176.377 176.300 0.140 0.000 1.244 126 D CA 0.271 54.372 54.000 0.168 0.000 0.772 126 D CB 1.062 41.943 40.800 0.134 0.000 1.379 126 D HN 0.782 nan 8.370 nan 0.000 0.428 127 N N 1.202 120.003 118.700 0.168 0.000 2.740 127 N HA -0.242 4.494 4.740 -0.007 0.000 0.248 127 N C -1.055 174.538 175.510 0.138 0.000 1.062 127 N CA 0.598 53.730 53.050 0.136 0.000 0.704 127 N CB -1.544 36.990 38.487 0.079 0.000 0.968 127 N HN 0.417 nan 8.380 nan 0.000 0.547 128 F N 1.263 121.252 119.950 0.064 0.000 2.602 128 F HA 0.180 4.703 4.527 -0.006 0.000 0.385 128 F C 0.576 176.436 175.800 0.100 0.000 1.063 128 F CA 0.239 58.261 58.000 0.038 0.000 1.233 128 F CB 0.294 39.354 39.000 0.100 0.000 1.067 128 F HN 0.284 nan 8.300 nan 0.000 0.564 129 N N 7.244 125.586 118.700 -0.596 0.000 2.425 129 N HA 0.368 5.104 4.740 -0.007 0.000 0.289 129 N C -3.165 172.058 175.510 -0.478 0.000 1.074 129 N CA -1.950 50.821 53.050 -0.467 0.000 0.905 129 N CB 2.469 40.843 38.487 -0.188 0.000 1.586 129 N HN 0.206 nan 8.380 nan 0.000 0.490 130 P HA 0.101 nan 4.420 nan 0.000 0.276 130 P C 0.362 177.425 177.300 -0.395 0.000 1.243 130 P CA -0.308 62.496 63.100 -0.493 0.000 0.768 130 P CB 1.607 33.079 31.700 -0.380 0.000 0.856 131 V N 1.811 121.446 119.914 -0.465 0.000 2.581 131 V HA 0.078 4.194 4.120 -0.007 0.000 0.240 131 V C 0.922 176.850 176.094 -0.276 0.000 1.054 131 V CA 1.565 63.688 62.300 -0.294 0.000 1.076 131 V CB -0.151 31.531 31.823 -0.236 0.000 0.748 131 V HN 0.760 nan 8.190 nan 0.000 0.474 132 S N -1.050 114.430 115.700 -0.368 0.000 2.615 132 S HA 0.504 4.970 4.470 -0.007 0.000 0.268 132 S C -1.296 173.050 174.600 -0.424 0.000 1.146 132 S CA -0.761 57.248 58.200 -0.318 0.000 0.818 132 S CB 2.509 65.553 63.200 -0.260 0.000 1.111 132 S HN 0.334 nan 8.310 nan 0.000 0.465 133 E N 0.235 120.187 120.200 -0.414 0.000 2.241 133 E HA 0.432 4.778 4.350 -0.007 0.000 0.263 133 E C -1.534 174.734 176.600 -0.555 0.000 0.882 133 E CA -0.294 55.748 56.400 -0.597 0.000 0.769 133 E CB 1.609 30.932 29.700 -0.628 0.000 1.185 133 E HN 0.606 nan 8.360 nan 0.000 0.415 134 E N 4.406 124.179 120.200 -0.712 0.000 2.046 134 E HA 0.143 4.489 4.350 -0.007 0.000 0.279 134 E C -0.132 176.200 176.600 -0.446 0.000 0.989 134 E CA -0.223 55.833 56.400 -0.573 0.000 0.798 134 E CB 0.424 29.660 29.700 -0.774 0.000 1.086 134 E HN 0.577 nan 8.360 nan 0.000 0.399 135 R N 2.760 123.045 120.500 -0.359 0.000 2.600 135 R HA 0.340 4.676 4.340 -0.007 0.000 0.392 135 R C 0.553 176.728 176.300 -0.208 0.000 1.032 135 R CA -0.068 55.796 56.100 -0.392 0.000 1.139 135 R CB 0.459 30.425 30.300 -0.557 0.000 1.400 135 R HN 0.408 nan 8.270 nan 0.000 0.566 136 G N 0.940 109.649 108.800 -0.151 0.000 3.502 136 G HA2 0.176 4.132 3.960 -0.007 0.000 0.267 136 G HA3 0.176 4.132 3.960 -0.007 0.000 0.267 136 G C -0.306 174.556 174.900 -0.062 0.000 1.090 136 G CA -0.330 44.724 45.100 -0.077 0.000 0.795 136 G HN 0.080 nan 8.290 nan 0.000 0.535 137 K N -0.241 120.119 120.400 -0.067 0.000 2.185 137 K HA 0.389 4.705 4.320 -0.007 0.000 0.240 137 K C 1.416 178.001 176.600 -0.025 0.000 0.983 137 K CA -0.662 55.607 56.287 -0.029 0.000 0.873 137 K CB 2.451 34.953 32.500 0.003 0.000 1.118 137 K HN -0.074 nan 8.250 nan 0.000 0.441 138 V N -1.526 118.384 119.914 -0.007 0.000 2.809 138 V HA -0.130 3.986 4.120 -0.007 0.000 0.256 138 V C 0.337 176.441 176.094 0.016 0.000 1.080 138 V CA 0.959 63.257 62.300 -0.002 0.000 1.102 138 V CB -1.243 30.581 31.823 0.002 0.000 0.705 138 V HN 0.886 nan 8.190 nan 0.000 0.475 139 Q N -2.194 117.625 119.800 0.032 0.000 2.756 139 Q HA 0.288 4.624 4.340 -0.007 0.000 0.295 139 Q C -1.218 174.834 176.000 0.086 0.000 0.903 139 Q CA -0.374 55.465 55.803 0.060 0.000 0.768 139 Q CB 0.594 29.366 28.738 0.055 0.000 1.472 139 Q HN 0.115 nan 8.270 nan 0.000 0.416 140 D N -0.512 119.960 120.400 0.120 0.000 2.699 140 D HA -0.141 4.495 4.640 -0.007 0.000 0.239 140 D C -0.519 175.938 176.300 0.262 0.000 1.136 140 D CA 0.845 54.941 54.000 0.161 0.000 0.668 140 D CB -1.733 39.136 40.800 0.114 0.000 1.060 140 D HN 0.585 nan 8.370 nan 0.000 0.429 141 c N 0.275 119.023 118.600 0.246 0.000 2.470 141 c HA 0.799 5.365 4.570 -0.007 0.000 0.350 141 c C 0.463 174.817 174.090 0.440 0.000 1.341 141 c CA -0.388 56.074 56.329 0.222 0.000 2.440 141 c CB 0.268 42.816 42.510 0.063 0.000 2.295 141 c HN 0.428 nan 8.230 nan 0.000 0.645 142 F N -1.861 118.133 119.950 0.073 0.000 2.793 142 F HA 0.524 5.045 4.527 -0.010 0.000 0.316 142 F C -1.930 173.887 175.800 0.028 0.000 1.147 142 F CA -1.526 56.558 58.000 0.140 0.000 0.930 142 F CB 0.215 39.285 39.000 0.118 0.000 1.277 142 F HN 0.461 nan 8.300 nan 0.000 0.443 143 Y N 2.291 122.675 120.300 0.140 0.000 2.330 143 Y HA 0.690 5.236 4.550 -0.006 0.000 0.336 143 Y C -0.477 175.378 175.900 -0.075 0.000 1.036 143 Y CA -0.873 57.166 58.100 -0.103 0.000 1.125 143 Y CB 1.803 40.290 38.460 0.044 0.000 1.194 143 Y HN 0.734 nan 8.280 nan 0.000 0.469 144 L N 4.604 125.650 121.223 -0.295 0.000 2.329 144 L HA 0.715 5.051 4.340 -0.007 0.000 0.279 144 L C -1.746 174.720 176.870 -0.673 0.000 1.014 144 L CA -0.651 54.072 54.840 -0.194 0.000 0.814 144 L CB 0.422 42.462 42.059 -0.032 0.000 1.257 144 L HN 0.414 nan 8.230 nan 0.000 0.424 145 F N 1.851 121.715 119.950 -0.144 0.000 2.620 145 F HA 0.663 5.187 4.527 -0.006 0.000 0.320 145 F C -0.113 175.552 175.800 -0.225 0.000 1.069 145 F CA -0.712 57.124 58.000 -0.272 0.000 0.953 145 F CB 1.887 40.690 39.000 -0.329 0.000 1.322 145 F HN 0.393 nan 8.300 nan 0.000 0.479 146 E N 1.309 121.472 120.200 -0.062 0.000 2.369 146 E HA 0.733 5.079 4.350 -0.007 0.000 0.270 146 E C -1.399 175.184 176.600 -0.028 0.000 0.909 146 E CA -1.077 55.290 56.400 -0.054 0.000 0.775 146 E CB 3.432 33.089 29.700 -0.072 0.000 1.270 146 E HN 0.634 nan 8.360 nan 0.000 0.445 147 M N 1.292 120.895 119.600 0.004 0.000 2.562 147 M HA 0.294 4.770 4.480 -0.007 0.000 0.281 147 M C -2.138 174.176 176.300 0.024 0.000 1.195 147 M CA -0.650 54.668 55.300 0.029 0.000 0.888 147 M CB 2.230 34.849 32.600 0.032 0.000 1.731 147 M HN 0.354 nan 8.290 nan 0.000 0.493 148 D N 1.759 122.180 120.400 0.035 0.000 2.193 148 D HA 0.692 5.328 4.640 -0.007 0.000 0.249 148 D C -1.319 175.007 176.300 0.043 0.000 1.034 148 D CA 0.248 54.276 54.000 0.046 0.000 0.902 148 D CB 2.023 42.862 40.800 0.064 0.000 1.182 148 D HN 0.511 nan 8.370 nan 0.000 0.436 149 S N -0.505 115.221 115.700 0.043 0.000 2.570 149 S HA 0.176 4.642 4.470 -0.007 0.000 0.286 149 S C 0.707 175.321 174.600 0.024 0.000 1.143 149 S CA -0.424 57.799 58.200 0.038 0.000 0.921 149 S CB 0.780 63.998 63.200 0.030 0.000 1.108 149 S HN 0.299 nan 8.310 nan 0.000 0.456 150 S N 4.303 120.014 115.700 0.017 0.000 2.442 150 S HA -0.024 4.442 4.470 -0.007 0.000 0.236 150 S C 1.649 176.241 174.600 -0.014 0.000 1.007 150 S CA 0.735 58.931 58.200 -0.007 0.000 0.965 150 S CB -0.653 62.540 63.200 -0.011 0.000 0.773 150 S HN 0.721 nan 8.310 nan 0.000 0.504 151 L N 0.673 121.891 121.223 -0.008 0.000 2.456 151 L HA 0.121 4.457 4.340 -0.007 0.000 0.224 151 L C 2.574 179.429 176.870 -0.025 0.000 1.148 151 L CA 0.852 55.681 54.840 -0.019 0.000 0.825 151 L CB -0.501 41.548 42.059 -0.017 0.000 0.937 151 L HN 0.483 nan 8.230 nan 0.000 0.450 152 A N -1.533 121.278 122.820 -0.014 0.000 2.308 152 A HA 0.121 4.437 4.320 -0.007 0.000 0.217 152 A C 0.868 178.434 177.584 -0.030 0.000 1.216 152 A CA -0.317 51.707 52.037 -0.022 0.000 0.864 152 A CB -0.460 18.550 19.000 0.017 0.000 0.902 152 A HN 0.372 nan 8.150 nan 0.000 0.499 153 c N 0.277 118.860 118.600 -0.028 0.000 2.520 153 c HA 0.587 5.153 4.570 -0.007 0.000 0.376 153 c C 1.282 175.346 174.090 -0.044 0.000 1.268 153 c CA -0.097 56.214 56.329 -0.030 0.000 2.414 153 c CB 0.369 42.859 42.510 -0.034 0.000 2.521 153 c HN 0.725 nan 8.230 nan 0.000 0.618 154 S N 0.000 115.676 115.700 -0.040 0.000 2.498 154 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 154 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 154 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517