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 1a4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE KQFTKcELSQ LLKDIDGYGG IALPELIcTM FHTSGYDTQA IVENNESTEY DATA SEQUENCE GLFQISNKLW cKSSQVPQSR NIcDIScDKF LDDDITDDIM cAKKILDIKG DATA SEQUENCE IDYWLAHKAL cTEKLEQWLc EKL 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 0.000 176.357 176.600 -0.405 0.000 0.988 1 K CA 0.000 56.101 56.287 -0.311 0.000 0.838 1 K CB 0.000 32.267 32.500 -0.389 0.000 1.064 2 Q N 4.131 123.725 119.800 -0.344 0.000 2.333 2 Q HA 0.557 4.886 4.340 -0.019 0.000 0.268 2 Q C -1.077 174.780 176.000 -0.239 0.000 1.007 2 Q CA -0.718 54.968 55.803 -0.196 0.000 0.810 2 Q CB 0.726 29.436 28.738 -0.046 0.000 1.264 2 Q HN 0.458 nan 8.270 nan 0.000 0.452 3 F N 0.660 120.666 119.950 0.093 0.000 2.370 3 F HA 0.389 4.900 4.527 -0.027 0.000 0.319 3 F C 1.141 176.982 175.800 0.069 0.000 1.129 3 F CA -0.454 57.558 58.000 0.021 0.000 1.109 3 F CB 1.074 40.012 39.000 -0.104 0.000 1.262 3 F HN 0.443 nan 8.300 nan 0.000 0.534 4 T N -2.199 112.479 114.554 0.207 0.000 2.927 4 T HA 0.254 4.593 4.350 -0.019 0.000 0.281 4 T C 1.072 175.717 174.700 -0.091 0.000 0.998 4 T CA -0.909 61.271 62.100 0.133 0.000 1.019 4 T CB 1.437 70.357 68.868 0.086 0.000 1.061 4 T HN 0.685 nan 8.240 nan 0.000 0.518 5 K N -0.347 120.016 120.400 -0.062 0.000 2.089 5 K HA -0.164 4.144 4.320 -0.019 0.000 0.210 5 K C 2.102 178.596 176.600 -0.176 0.000 1.048 5 K CA 1.876 58.048 56.287 -0.192 0.000 0.926 5 K CB -0.548 31.979 32.500 0.045 0.000 0.714 5 K HN 0.743 nan 8.250 nan 0.000 0.448 6 c N 0.692 119.239 118.600 -0.088 0.000 2.466 6 c HA -0.016 4.543 4.570 -0.019 0.000 0.278 6 c C 2.302 176.336 174.090 -0.093 0.000 1.288 6 c CA 0.509 56.794 56.329 -0.074 0.000 1.722 6 c CB -0.657 41.831 42.510 -0.037 0.000 2.017 6 c HN 0.565 nan 8.230 nan 0.000 0.488 7 E N 0.487 120.643 120.200 -0.073 0.000 2.038 7 E HA -0.219 4.120 4.350 -0.019 0.000 0.195 7 E C 2.178 178.646 176.600 -0.221 0.000 1.000 7 E CA 1.037 57.400 56.400 -0.061 0.000 0.803 7 E CB -0.307 29.455 29.700 0.103 0.000 0.750 7 E HN 0.531 nan 8.360 nan 0.000 0.448 8 L N 0.707 121.711 121.223 -0.365 0.000 2.083 8 L HA -0.200 4.129 4.340 -0.019 0.000 0.209 8 L C 2.603 179.258 176.870 -0.359 0.000 1.083 8 L CA 1.241 55.743 54.840 -0.564 0.000 0.752 8 L CB -0.356 41.289 42.059 -0.689 0.000 0.899 8 L HN 0.191 nan 8.230 nan 0.000 0.433 9 S N -0.232 115.314 115.700 -0.257 0.000 2.359 9 S HA -0.288 4.171 4.470 -0.019 0.000 0.224 9 S C 1.905 176.426 174.600 -0.131 0.000 1.035 9 S CA 1.886 59.989 58.200 -0.162 0.000 1.018 9 S CB -0.157 62.980 63.200 -0.105 0.000 0.876 9 S HN 0.710 nan 8.310 nan 0.000 0.448 10 Q N 0.083 119.809 119.800 -0.124 0.000 2.119 10 Q HA -0.034 4.295 4.340 -0.019 0.000 0.201 10 Q C 2.152 178.088 176.000 -0.107 0.000 0.972 10 Q CA 1.446 57.193 55.803 -0.093 0.000 0.847 10 Q CB -0.530 28.167 28.738 -0.068 0.000 0.903 10 Q HN 0.528 nan 8.270 nan 0.000 0.433 11 L N 0.311 121.436 121.223 -0.162 0.000 2.141 11 L HA -0.064 4.265 4.340 -0.019 0.000 0.209 11 L C 2.021 178.806 176.870 -0.141 0.000 1.094 11 L CA 0.805 55.543 54.840 -0.170 0.000 0.763 11 L CB -0.026 41.862 42.059 -0.284 0.000 0.908 11 L HN 0.280 nan 8.230 nan 0.000 0.437 12 L N -1.136 119.997 121.223 -0.149 0.000 2.640 12 L HA 0.037 4.366 4.340 -0.019 0.000 0.230 12 L C 2.049 178.874 176.870 -0.075 0.000 1.123 12 L CA -0.233 54.543 54.840 -0.107 0.000 0.900 12 L CB -0.001 41.989 42.059 -0.116 0.000 1.146 12 L HN 0.073 nan 8.230 nan 0.000 0.484 13 K N 1.192 121.551 120.400 -0.069 0.000 2.034 13 K HA -0.243 4.065 4.320 -0.019 0.000 0.214 13 K C 1.560 178.144 176.600 -0.026 0.000 1.051 13 K CA 1.885 58.146 56.287 -0.043 0.000 0.931 13 K CB -0.185 32.290 32.500 -0.041 0.000 0.715 13 K HN 0.227 nan 8.250 nan 0.000 0.446 14 D N -0.151 120.234 120.400 -0.026 0.000 2.265 14 D HA -0.161 4.467 4.640 -0.019 0.000 0.208 14 D C 1.595 177.897 176.300 0.004 0.000 0.977 14 D CA 1.003 54.997 54.000 -0.010 0.000 0.871 14 D CB 0.041 40.832 40.800 -0.015 0.000 0.925 14 D HN 0.323 nan 8.370 nan 0.000 0.485 15 I N 0.960 121.520 120.570 -0.015 0.000 3.684 15 I HA -0.088 4.071 4.170 -0.019 0.000 0.304 15 I C 0.229 176.370 176.117 0.039 0.000 1.278 15 I CA -0.150 61.147 61.300 -0.004 0.000 1.272 15 I CB 0.174 38.119 38.000 -0.091 0.000 1.029 15 I HN -0.218 nan 8.210 nan 0.000 0.458 16 D N 0.378 120.793 120.400 0.024 0.000 2.458 16 D HA 0.206 4.835 4.640 -0.019 0.000 0.243 16 D C 1.161 177.492 176.300 0.051 0.000 1.146 16 D CA 1.491 55.508 54.000 0.029 0.000 0.877 16 D CB 0.702 41.512 40.800 0.016 0.000 1.176 16 D HN 0.380 nan 8.370 nan 0.000 0.461 17 G N 2.776 111.607 108.800 0.051 0.000 2.241 17 G HA2 -0.321 3.628 3.960 -0.019 0.000 0.244 17 G HA3 -0.321 3.628 3.960 -0.019 0.000 0.244 17 G C 0.183 175.111 174.900 0.046 0.000 0.998 17 G CA 0.243 45.367 45.100 0.040 0.000 0.621 17 G HN 0.607 nan 8.290 nan 0.000 0.519 18 Y N 1.906 122.190 120.300 -0.028 0.000 2.569 18 Y HA 0.374 4.913 4.550 -0.018 0.000 0.332 18 Y C 1.522 177.402 175.900 -0.033 0.000 1.120 18 Y CA 1.117 59.198 58.100 -0.032 0.000 1.416 18 Y CB 0.582 39.016 38.460 -0.043 0.000 1.210 18 Y HN 1.369 nan 8.280 nan 0.000 0.528 19 G N 3.412 112.087 108.800 -0.210 0.000 2.162 19 G HA2 -0.164 3.785 3.960 -0.019 0.000 0.260 19 G HA3 -0.164 3.785 3.960 -0.019 0.000 0.260 19 G C 0.992 175.871 174.900 -0.035 0.000 0.976 19 G CA 0.564 45.611 45.100 -0.089 0.000 0.655 19 G HN 2.039 nan 8.290 nan 0.000 0.533 20 G N -1.658 107.121 108.800 -0.034 0.000 2.159 20 G HA2 -0.179 3.770 3.960 -0.019 0.000 0.256 20 G HA3 -0.179 3.770 3.960 -0.019 0.000 0.256 20 G C 0.289 175.198 174.900 0.015 0.000 0.977 20 G CA 0.530 45.625 45.100 -0.008 0.000 0.652 20 G HN 1.331 nan 8.290 nan 0.000 0.531 21 I N 1.765 122.347 120.570 0.021 0.000 2.395 21 I HA 0.592 4.751 4.170 -0.019 0.000 0.289 21 I C 0.907 177.039 176.117 0.024 0.000 1.023 21 I CA 0.175 61.482 61.300 0.012 0.000 1.350 21 I CB 1.539 39.528 38.000 -0.018 0.000 1.409 21 I HN 0.378 nan 8.210 nan 0.000 0.507 22 A N 6.453 129.293 122.820 0.033 0.000 2.328 22 A HA 0.257 4.566 4.320 -0.019 0.000 0.284 22 A C 1.244 178.843 177.584 0.025 0.000 1.160 22 A CA -0.418 51.641 52.037 0.038 0.000 0.818 22 A CB 0.389 19.423 19.000 0.057 0.000 1.087 22 A HN 0.912 nan 8.150 nan 0.000 0.504 23 L N 3.907 125.140 121.223 0.017 0.000 2.034 23 L HA -0.124 4.205 4.340 -0.019 0.000 0.217 23 L C -0.447 176.428 176.870 0.008 0.000 1.077 23 L CA 2.802 57.642 54.840 -0.000 0.000 0.769 23 L CB -1.243 40.814 42.059 -0.003 0.000 0.890 23 L HN 0.545 nan 8.230 nan 0.000 0.435 24 P HA -0.213 nan 4.420 nan 0.000 0.216 24 P C 1.256 178.575 177.300 0.031 0.000 1.150 24 P CA 1.794 64.954 63.100 0.100 0.000 0.837 24 P CB -0.246 31.552 31.700 0.163 0.000 0.786 25 E N -0.303 119.920 120.200 0.039 0.000 2.208 25 E HA -0.136 4.203 4.350 -0.019 0.000 0.193 25 E C 2.015 178.608 176.600 -0.013 0.000 0.988 25 E CA 0.518 56.946 56.400 0.046 0.000 0.828 25 E CB -0.879 28.948 29.700 0.211 0.000 0.763 25 E HN 0.119 nan 8.360 nan 0.000 0.478 26 L N 0.971 122.152 121.223 -0.070 0.000 2.179 26 L HA -0.036 4.293 4.340 -0.019 0.000 0.208 26 L C 2.168 178.936 176.870 -0.169 0.000 1.096 26 L CA 0.993 55.741 54.840 -0.153 0.000 0.779 26 L CB -0.149 41.825 42.059 -0.142 0.000 0.922 26 L HN 0.140 nan 8.230 nan 0.000 0.443 27 I N -0.852 119.639 120.570 -0.132 0.000 2.226 27 I HA -0.318 3.841 4.170 -0.019 0.000 0.245 27 I C 2.826 178.798 176.117 -0.242 0.000 1.100 27 I CA 1.399 62.642 61.300 -0.094 0.000 1.374 27 I CB -1.789 36.215 38.000 0.006 0.000 1.057 27 I HN 0.473 nan 8.210 nan 0.000 0.413 28 c N 1.062 119.260 118.600 -0.670 0.000 2.429 28 c HA -0.186 4.372 4.570 -0.019 0.000 0.277 28 c C 3.071 176.866 174.090 -0.492 0.000 1.262 28 c CA 1.876 57.386 56.329 -1.364 0.000 1.733 28 c CB -1.061 40.526 42.510 -1.537 0.000 2.010 28 c HN 0.524 nan 8.230 nan 0.000 0.483 29 T N 1.287 115.697 114.554 -0.240 0.000 2.708 29 T HA -0.149 4.190 4.350 -0.019 0.000 0.266 29 T C 1.830 176.445 174.700 -0.142 0.000 1.037 29 T CA 1.890 63.931 62.100 -0.099 0.000 1.146 29 T CB -0.266 68.515 68.868 -0.145 0.000 0.865 29 T HN 0.412 nan 8.240 nan 0.000 0.435 30 M N 0.493 119.982 119.600 -0.185 0.000 2.175 30 M HA 0.096 4.565 4.480 -0.019 0.000 0.264 30 M C 2.025 178.238 176.300 -0.144 0.000 1.063 30 M CA 0.942 56.161 55.300 -0.136 0.000 1.119 30 M CB -1.446 31.107 32.600 -0.078 0.000 1.377 30 M HN 0.246 nan 8.290 nan 0.000 0.415 31 F N 1.002 120.728 119.950 -0.374 0.000 2.095 31 F HA -0.247 4.277 4.527 -0.005 0.000 0.298 31 F C 2.173 177.644 175.800 -0.548 0.000 1.104 31 F CA 2.053 59.615 58.000 -0.730 0.000 1.232 31 F CB -0.666 37.885 39.000 -0.748 0.000 0.987 31 F HN 0.322 nan 8.300 nan 0.000 0.475 32 H N -1.759 117.112 119.070 -0.331 0.000 2.547 32 H HA 0.033 4.581 4.556 -0.015 0.000 0.272 32 H C 1.973 177.166 175.328 -0.224 0.000 0.989 32 H CA 1.252 57.108 56.048 -0.319 0.000 1.214 32 H CB -0.145 29.551 29.762 -0.110 0.000 1.389 32 H HN 0.219 nan 8.280 nan 0.000 0.577 33 T N -1.162 113.340 114.554 -0.087 0.000 2.901 33 T HA -0.063 4.276 4.350 -0.019 0.000 0.252 33 T C 1.837 176.505 174.700 -0.054 0.000 1.035 33 T CA 1.415 63.509 62.100 -0.010 0.000 1.142 33 T CB 0.058 68.970 68.868 0.073 0.000 0.869 33 T HN 0.464 nan 8.240 nan 0.000 0.442 34 S N -0.922 114.701 115.700 -0.127 0.000 2.744 34 S HA 0.434 4.893 4.470 -0.019 0.000 0.265 34 S C 1.468 175.959 174.600 -0.181 0.000 1.065 34 S CA 0.547 58.685 58.200 -0.103 0.000 1.191 34 S CB 0.343 63.524 63.200 -0.030 0.000 1.150 34 S HN 0.679 nan 8.310 nan 0.000 0.646 35 G N 1.565 110.141 108.800 -0.372 0.000 2.198 35 G HA2 -0.311 3.638 3.960 -0.019 0.000 0.260 35 G HA3 -0.311 3.638 3.960 -0.019 0.000 0.260 35 G C 0.251 174.986 174.900 -0.275 0.000 1.025 35 G CA 0.159 44.955 45.100 -0.508 0.000 0.769 35 G HN 1.047 nan 8.290 nan 0.000 0.507 36 Y N -2.704 117.599 120.300 0.007 0.000 3.929 36 Y HA -0.170 4.363 4.550 -0.029 0.000 0.225 36 Y C 0.595 176.546 175.900 0.084 0.000 1.200 36 Y CA 0.217 58.371 58.100 0.091 0.000 1.791 36 Y CB -2.286 36.298 38.460 0.206 0.000 1.561 36 Y HN 0.515 nan 8.280 nan 0.000 0.657 37 D N 0.623 121.089 120.400 0.110 0.000 2.373 37 D HA 0.302 4.931 4.640 -0.019 0.000 0.227 37 D C 1.227 177.551 176.300 0.039 0.000 1.091 37 D CA 0.422 54.438 54.000 0.028 0.000 0.840 37 D CB 1.150 41.947 40.800 -0.005 0.000 1.060 37 D HN 0.271 nan 8.370 nan 0.000 0.502 38 T N 0.807 115.371 114.554 0.016 0.000 3.051 38 T HA -0.136 4.203 4.350 -0.019 0.000 0.269 38 T C 1.061 175.817 174.700 0.092 0.000 1.127 38 T CA 1.016 63.161 62.100 0.075 0.000 1.107 38 T CB -0.006 68.900 68.868 0.064 0.000 0.898 38 T HN 0.451 nan 8.240 nan 0.000 0.517 39 Q N 0.499 120.334 119.800 0.057 0.000 2.282 39 Q HA 0.481 4.810 4.340 -0.019 0.000 0.206 39 Q C 0.704 176.750 176.000 0.076 0.000 0.878 39 Q CA -0.236 55.610 55.803 0.072 0.000 0.944 39 Q CB 0.487 29.247 28.738 0.038 0.000 1.100 39 Q HN 0.648 nan 8.270 nan 0.000 0.509 40 A N 1.813 124.672 122.820 0.065 0.000 2.524 40 A HA 0.291 4.600 4.320 -0.019 0.000 0.250 40 A C -0.158 177.458 177.584 0.053 0.000 1.078 40 A CA 0.300 52.362 52.037 0.041 0.000 0.761 40 A CB -0.138 18.874 19.000 0.021 0.000 1.012 40 A HN 0.316 nan 8.150 nan 0.000 0.500 41 I N 3.250 123.828 120.570 0.013 0.000 2.468 41 I HA 0.330 4.489 4.170 -0.019 0.000 0.285 41 I C -0.914 175.156 176.117 -0.079 0.000 1.039 41 I CA -0.611 60.661 61.300 -0.047 0.000 1.074 41 I CB 2.132 40.136 38.000 0.007 0.000 1.228 41 I HN 0.280 nan 8.210 nan 0.000 0.436 42 V N 6.134 125.971 119.914 -0.129 0.000 2.407 42 V HA 0.372 4.481 4.120 -0.019 0.000 0.291 42 V C -0.164 175.864 176.094 -0.110 0.000 1.018 42 V CA -0.571 61.675 62.300 -0.089 0.000 0.842 42 V CB 1.628 33.416 31.823 -0.058 0.000 0.996 42 V HN 0.820 nan 8.190 nan 0.000 0.426 43 E N 4.171 124.326 120.200 -0.074 0.000 2.244 43 E HA 0.587 4.926 4.350 -0.019 0.000 0.266 43 E C -0.596 175.984 176.600 -0.033 0.000 0.914 43 E CA -0.782 55.583 56.400 -0.060 0.000 0.794 43 E CB 2.935 32.608 29.700 -0.045 0.000 1.210 43 E HN 0.557 nan 8.360 nan 0.000 0.414 44 N N 1.351 120.037 118.700 -0.022 0.000 2.400 44 N HA 0.113 4.841 4.740 -0.019 0.000 0.117 44 N C 0.274 175.782 175.510 -0.004 0.000 1.809 44 N CA -0.315 52.728 53.050 -0.012 0.000 1.267 44 N CB 0.478 38.957 38.487 -0.013 0.000 1.107 44 N HN 0.370 nan 8.380 nan 0.000 0.353 45 N N 0.702 119.402 118.700 -0.000 0.000 2.349 45 N HA -0.037 4.692 4.740 -0.019 0.000 0.216 45 N C 0.743 176.259 175.510 0.010 0.000 1.025 45 N CA 0.810 53.862 53.050 0.004 0.000 1.074 45 N CB -0.186 38.303 38.487 0.002 0.000 1.323 45 N HN 0.413 nan 8.380 nan 0.000 0.560 46 E N 0.565 120.772 120.200 0.012 0.000 2.511 46 E HA 0.081 4.420 4.350 -0.019 0.000 0.196 46 E C -0.691 175.927 176.600 0.031 0.000 1.066 46 E CA -0.128 56.284 56.400 0.019 0.000 0.871 46 E CB -0.056 29.652 29.700 0.014 0.000 0.863 46 E HN 0.333 nan 8.360 nan 0.000 0.520 47 S N -2.469 113.249 115.700 0.029 0.000 2.636 47 S HA 0.580 5.039 4.470 -0.019 0.000 0.266 47 S C -0.720 173.887 174.600 0.011 0.000 1.147 47 S CA -0.806 57.420 58.200 0.043 0.000 0.815 47 S CB 1.481 64.715 63.200 0.057 0.000 1.119 47 S HN -0.052 nan 8.310 nan 0.000 0.470 48 T N 1.084 115.639 114.554 0.002 0.000 2.933 48 T HA 0.613 4.952 4.350 -0.019 0.000 0.305 48 T C -1.611 172.908 174.700 -0.302 0.000 1.092 48 T CA -0.673 61.320 62.100 -0.180 0.000 1.008 48 T CB 1.794 70.538 68.868 -0.207 0.000 1.102 48 T HN 0.660 nan 8.240 nan 0.000 0.469 49 E N 1.177 121.140 120.200 -0.395 0.000 2.199 49 E HA 0.476 4.814 4.350 -0.019 0.000 0.269 49 E C -1.384 174.995 176.600 -0.369 0.000 0.899 49 E CA -0.742 55.541 56.400 -0.195 0.000 0.772 49 E CB 1.943 31.643 29.700 0.000 0.000 1.155 49 E HN 0.535 nan 8.360 nan 0.000 0.408 50 Y N 0.514 120.955 120.300 0.234 0.000 2.393 50 Y HA 0.493 5.032 4.550 -0.019 0.000 0.341 50 Y C 0.982 177.026 175.900 0.241 0.000 0.988 50 Y CA -0.080 58.170 58.100 0.250 0.000 1.078 50 Y CB 1.967 40.636 38.460 0.349 0.000 1.203 50 Y HN 0.830 nan 8.280 nan 0.000 0.453 51 G N 1.518 110.523 108.800 0.341 0.000 2.641 51 G HA2 -0.345 3.604 3.960 -0.019 0.000 0.254 51 G HA3 -0.345 3.604 3.960 -0.019 0.000 0.254 51 G C 0.597 175.587 174.900 0.151 0.000 1.315 51 G CA 0.221 45.469 45.100 0.248 0.000 0.907 51 G HN 0.815 nan 8.290 nan 0.000 0.572 52 L N -1.055 120.217 121.223 0.082 0.000 1.997 52 L HA -0.003 4.326 4.340 -0.019 0.000 0.216 52 L C 2.539 179.322 176.870 -0.145 0.000 1.074 52 L CA 3.165 57.947 54.840 -0.096 0.000 0.763 52 L CB -0.636 41.242 42.059 -0.301 0.000 0.890 52 L HN 0.531 nan 8.230 nan 0.000 0.434 53 F N -0.727 119.266 119.950 0.072 0.000 2.797 53 F HA 0.162 4.680 4.527 -0.015 0.000 0.302 53 F C 0.870 176.908 175.800 0.397 0.000 1.130 53 F CA -0.322 57.787 58.000 0.181 0.000 1.387 53 F CB -0.336 38.719 39.000 0.091 0.000 1.107 53 F HN 0.088 nan 8.300 nan 0.000 0.577 54 Q N 1.126 121.155 119.800 0.382 0.000 2.447 54 Q HA -0.211 4.118 4.340 -0.019 0.000 0.348 54 Q C -0.307 175.914 176.000 0.369 0.000 1.421 54 Q CA 0.628 56.623 55.803 0.320 0.000 0.978 54 Q CB -1.709 27.185 28.738 0.260 0.000 1.191 54 Q HN 0.464 nan 8.270 nan 0.000 0.371 55 I N 0.420 121.175 120.570 0.309 0.000 2.416 55 I HA 0.098 4.257 4.170 -0.019 0.000 0.288 55 I C 1.040 177.436 176.117 0.466 0.000 1.051 55 I CA -0.098 61.352 61.300 0.250 0.000 1.375 55 I CB 1.358 39.354 38.000 -0.007 0.000 1.407 55 I HN 0.114 nan 8.210 nan 0.000 0.516 56 S N 5.058 121.076 115.700 0.530 0.000 2.499 56 S HA 0.086 4.545 4.470 -0.019 0.000 0.275 56 S C 1.270 176.153 174.600 0.472 0.000 1.257 56 S CA -0.698 57.799 58.200 0.494 0.000 1.050 56 S CB 0.193 63.680 63.200 0.478 0.000 0.937 56 S HN 0.783 nan 8.310 nan 0.000 0.490 57 N N 4.053 123.010 118.700 0.427 0.000 2.573 57 N HA -0.106 4.623 4.740 -0.019 0.000 0.187 57 N C 1.505 177.120 175.510 0.175 0.000 1.107 57 N CA 0.166 53.410 53.050 0.323 0.000 0.918 57 N CB -0.023 38.686 38.487 0.370 0.000 0.966 57 N HN 0.589 nan 8.380 nan 0.000 0.448 58 K N 0.109 120.604 120.400 0.158 0.000 2.211 58 K HA -0.083 4.226 4.320 -0.019 0.000 0.203 58 K C 1.264 177.843 176.600 -0.035 0.000 1.050 58 K CA 0.950 57.277 56.287 0.067 0.000 0.945 58 K CB 0.159 32.706 32.500 0.079 0.000 0.732 58 K HN 0.281 nan 8.250 nan 0.000 0.451 59 L N -2.190 118.969 121.223 -0.105 0.000 3.122 59 L HA 0.213 4.542 4.340 -0.019 0.000 0.296 59 L C 0.506 177.033 176.870 -0.572 0.000 1.040 59 L CA 0.293 54.873 54.840 -0.434 0.000 1.164 59 L CB -0.113 41.525 42.059 -0.702 0.000 1.990 59 L HN 0.115 nan 8.230 nan 0.000 0.579 60 W N 0.536 121.870 121.300 0.057 0.000 2.630 60 W HA 0.317 4.967 4.660 -0.016 0.000 0.271 60 W C 1.114 177.696 176.519 0.106 0.000 1.244 60 W CA 0.596 57.974 57.345 0.055 0.000 1.353 60 W CB -0.196 29.271 29.460 0.012 0.000 1.080 60 W HN 0.275 nan 8.180 nan 0.000 0.594 61 c N -1.086 117.691 118.600 0.295 0.000 3.154 61 c HA 0.730 5.289 4.570 -0.019 0.000 0.312 61 c C -0.524 173.600 174.090 0.057 0.000 1.349 61 c CA -1.790 54.636 56.329 0.161 0.000 1.518 61 c CB 1.342 43.951 42.510 0.166 0.000 1.934 61 c HN 0.083 nan 8.230 nan 0.000 0.462 62 K N 1.198 121.580 120.400 -0.030 0.000 2.213 62 K HA 0.659 4.968 4.320 -0.019 0.000 0.270 62 K C -0.498 176.057 176.600 -0.075 0.000 1.002 62 K CA 0.254 56.517 56.287 -0.039 0.000 0.868 62 K CB 1.192 33.663 32.500 -0.048 0.000 1.093 62 K HN 0.977 nan 8.250 nan 0.000 0.454 63 S N 1.657 117.340 115.700 -0.028 0.000 2.546 63 S HA 0.155 4.614 4.470 -0.019 0.000 0.274 63 S C 0.642 175.249 174.600 0.012 0.000 1.121 63 S CA -0.481 57.708 58.200 -0.019 0.000 0.887 63 S CB 1.440 64.668 63.200 0.047 0.000 1.094 63 S HN 0.689 nan 8.310 nan 0.000 0.474 64 S N 2.622 118.328 115.700 0.010 0.000 2.469 64 S HA -0.155 4.304 4.470 -0.019 0.000 0.238 64 S C 1.598 176.216 174.600 0.031 0.000 0.998 64 S CA 1.216 59.425 58.200 0.015 0.000 0.957 64 S CB -0.488 62.719 63.200 0.012 0.000 0.764 64 S HN 0.787 nan 8.310 nan 0.000 0.514 65 Q N 0.770 120.603 119.800 0.054 0.000 2.079 65 Q HA -0.000 4.329 4.340 -0.019 0.000 0.200 65 Q C -0.245 175.784 176.000 0.049 0.000 0.974 65 Q CA 1.088 56.927 55.803 0.061 0.000 0.840 65 Q CB 0.170 28.965 28.738 0.095 0.000 0.898 65 Q HN 0.495 nan 8.270 nan 0.000 0.430 66 V N 2.938 122.882 119.914 0.051 0.000 2.276 66 V HA 0.173 4.282 4.120 -0.019 0.000 0.268 66 V C -1.896 174.210 176.094 0.019 0.000 1.032 66 V CA -0.923 61.399 62.300 0.036 0.000 0.810 66 V CB 1.236 33.088 31.823 0.049 0.000 1.060 66 V HN 0.263 nan 8.190 nan 0.000 0.446 67 P HA -0.142 nan 4.420 nan 0.000 0.223 67 P C 1.138 178.433 177.300 -0.008 0.000 1.151 67 P CA 0.854 63.954 63.100 0.000 0.000 0.787 67 P CB 0.408 32.107 31.700 -0.000 0.000 0.788 68 Q N -0.091 119.704 119.800 -0.008 0.000 2.444 68 Q HA 0.056 4.385 4.340 -0.019 0.000 0.206 68 Q C 0.635 176.618 176.000 -0.028 0.000 0.948 68 Q CA 0.167 55.959 55.803 -0.018 0.000 0.946 68 Q CB -0.733 27.995 28.738 -0.016 0.000 1.027 68 Q HN 0.016 nan 8.270 nan 0.000 0.513 69 S N 1.023 116.708 115.700 -0.025 0.000 2.558 69 S HA 0.026 4.485 4.470 -0.019 0.000 0.293 69 S C 0.985 175.547 174.600 -0.065 0.000 1.292 69 S CA -0.224 57.951 58.200 -0.043 0.000 1.063 69 S CB 0.607 63.795 63.200 -0.020 0.000 0.831 69 S HN 0.446 nan 8.310 nan 0.000 0.499 70 R N 3.273 123.709 120.500 -0.108 0.000 2.237 70 R HA -0.029 4.300 4.340 -0.019 0.000 0.219 70 R C 0.830 177.068 176.300 -0.104 0.000 1.080 70 R CA 0.788 56.816 56.100 -0.120 0.000 0.995 70 R CB -0.599 29.597 30.300 -0.174 0.000 0.875 70 R HN 0.942 nan 8.270 nan 0.000 0.462 71 N N 1.061 119.705 118.700 -0.094 0.000 2.688 71 N HA -0.173 4.556 4.740 -0.019 0.000 0.258 71 N C 0.705 176.201 175.510 -0.024 0.000 1.016 71 N CA -0.363 52.665 53.050 -0.037 0.000 0.747 71 N CB -0.119 38.354 38.487 -0.023 0.000 0.895 71 N HN 0.162 nan 8.380 nan 0.000 0.543 72 I N -0.702 119.829 120.570 -0.065 0.000 2.264 72 I HA -0.248 3.911 4.170 -0.019 0.000 0.248 72 I C 2.110 178.304 176.117 0.128 0.000 1.111 72 I CA 1.189 62.483 61.300 -0.011 0.000 1.382 72 I CB -1.377 36.528 38.000 -0.158 0.000 1.060 72 I HN 0.529 nan 8.210 nan 0.000 0.418 73 c N 0.664 119.392 118.600 0.213 0.000 2.613 73 c HA 0.083 4.641 4.570 -0.019 0.000 0.273 73 c C 0.993 175.154 174.090 0.118 0.000 1.304 73 c CA -0.693 55.757 56.329 0.202 0.000 1.702 73 c CB -1.933 40.761 42.510 0.306 0.000 1.792 73 c HN 0.528 nan 8.230 nan 0.000 0.588 74 D N 0.827 121.269 120.400 0.070 0.000 2.740 74 D HA -0.203 4.426 4.640 -0.019 0.000 0.231 74 D C -0.456 175.846 176.300 0.003 0.000 1.194 74 D CA 0.742 54.757 54.000 0.025 0.000 0.673 74 D CB -0.867 39.945 40.800 0.021 0.000 0.995 74 D HN 0.655 nan 8.370 nan 0.000 0.411 75 I N -0.220 120.335 120.570 -0.025 0.000 2.828 75 I HA 0.257 4.416 4.170 -0.019 0.000 0.295 75 I C -0.542 175.460 176.117 -0.192 0.000 1.459 75 I CA -0.564 60.672 61.300 -0.107 0.000 1.015 75 I CB 1.585 39.515 38.000 -0.117 0.000 1.345 75 I HN 0.094 nan 8.210 nan 0.000 0.449 76 S N 3.897 119.458 115.700 -0.232 0.000 2.584 76 S HA 0.194 4.653 4.470 -0.019 0.000 0.273 76 S C 0.944 175.265 174.600 -0.465 0.000 1.311 76 S CA -0.665 57.378 58.200 -0.262 0.000 1.034 76 S CB 1.309 64.395 63.200 -0.190 0.000 0.939 76 S HN 0.781 nan 8.310 nan 0.000 0.513 77 c N 1.697 120.009 118.600 -0.480 0.000 2.419 77 c HA -0.077 4.482 4.570 -0.019 0.000 0.283 77 c C 2.456 176.157 174.090 -0.648 0.000 1.373 77 c CA 0.676 56.580 56.329 -0.710 0.000 1.781 77 c CB -1.568 40.335 42.510 -1.011 0.000 1.886 77 c HN 1.021 nan 8.230 nan 0.000 0.520 78 D N 0.867 121.010 120.400 -0.428 0.000 2.218 78 D HA -0.173 4.455 4.640 -0.019 0.000 0.204 78 D C 1.549 177.744 176.300 -0.175 0.000 0.976 78 D CA 0.885 54.744 54.000 -0.235 0.000 0.853 78 D CB -0.436 40.277 40.800 -0.145 0.000 0.939 78 D HN 0.373 nan 8.370 nan 0.000 0.481 79 K N -0.210 120.011 120.400 -0.298 0.000 2.515 79 K HA -0.033 4.276 4.320 -0.019 0.000 0.196 79 K C 0.943 177.536 176.600 -0.012 0.000 1.038 79 K CA 0.186 56.354 56.287 -0.198 0.000 0.967 79 K CB -0.155 32.182 32.500 -0.272 0.000 0.780 79 K HN 0.270 nan 8.250 nan 0.000 0.483 80 F N -0.162 119.814 119.950 0.042 0.000 2.727 80 F HA 0.166 4.682 4.527 -0.018 0.000 0.302 80 F C 1.564 177.444 175.800 0.133 0.000 1.097 80 F CA -0.022 58.048 58.000 0.116 0.000 1.330 80 F CB -0.178 38.922 39.000 0.167 0.000 1.084 80 F HN -0.135 nan 8.300 nan 0.000 0.578 81 L N -0.676 120.691 121.223 0.240 0.000 2.664 81 L HA 0.130 4.459 4.340 -0.019 0.000 0.233 81 L C 0.515 177.458 176.870 0.120 0.000 1.113 81 L CA -0.228 54.720 54.840 0.180 0.000 0.896 81 L CB -0.280 41.870 42.059 0.151 0.000 1.163 81 L HN -0.034 nan 8.230 nan 0.000 0.497 82 D N -1.434 119.033 120.400 0.111 0.000 2.433 82 D HA -0.006 4.623 4.640 -0.019 0.000 0.255 82 D C 0.453 176.808 176.300 0.092 0.000 1.226 82 D CA -0.381 53.667 54.000 0.081 0.000 1.015 82 D CB 0.618 41.456 40.800 0.063 0.000 1.091 82 D HN -0.197 nan 8.370 nan 0.000 0.527 83 D N -1.439 119.002 120.400 0.069 0.000 2.277 83 D HA -0.046 4.583 4.640 -0.019 0.000 0.208 83 D C -0.171 176.206 176.300 0.129 0.000 0.962 83 D CA 0.653 54.696 54.000 0.072 0.000 0.865 83 D CB -0.305 40.518 40.800 0.039 0.000 0.939 83 D HN 0.424 nan 8.370 nan 0.000 0.510 84 D N 0.781 121.254 120.400 0.120 0.000 2.374 84 D HA 0.023 4.652 4.640 -0.019 0.000 0.240 84 D C 1.342 177.740 176.300 0.163 0.000 1.229 84 D CA -0.282 53.795 54.000 0.128 0.000 0.895 84 D CB 0.211 41.068 40.800 0.095 0.000 1.046 84 D HN 0.181 nan 8.370 nan 0.000 0.498 85 I N 0.622 121.297 120.570 0.175 0.000 3.646 85 I HA 0.016 4.175 4.170 -0.019 0.000 0.301 85 I C 1.095 177.305 176.117 0.155 0.000 1.276 85 I CA -0.185 61.226 61.300 0.185 0.000 1.254 85 I CB -0.171 37.919 38.000 0.150 0.000 1.020 85 I HN 0.053 nan 8.210 nan 0.000 0.473 86 T N 2.341 116.964 114.554 0.115 0.000 2.652 86 T HA -0.197 4.142 4.350 -0.019 0.000 0.267 86 T C 1.506 176.260 174.700 0.089 0.000 1.039 86 T CA 2.387 64.534 62.100 0.078 0.000 1.153 86 T CB -0.412 68.488 68.868 0.054 0.000 0.863 86 T HN 0.719 nan 8.240 nan 0.000 0.428 87 D N 1.505 121.986 120.400 0.135 0.000 2.219 87 D HA -0.099 4.530 4.640 -0.019 0.000 0.205 87 D C 1.341 177.787 176.300 0.242 0.000 0.970 87 D CA 1.005 55.112 54.000 0.178 0.000 0.851 87 D CB -0.683 40.229 40.800 0.188 0.000 0.943 87 D HN 0.302 nan 8.370 nan 0.000 0.488 88 D N 0.420 120.968 120.400 0.246 0.000 2.117 88 D HA -0.060 4.569 4.640 -0.019 0.000 0.197 88 D C 2.154 178.378 176.300 -0.127 0.000 0.987 88 D CA 0.880 54.908 54.000 0.047 0.000 0.829 88 D CB -0.187 40.774 40.800 0.268 0.000 0.961 88 D HN 0.298 nan 8.370 nan 0.000 0.460 89 I N 0.441 121.007 120.570 -0.006 0.000 2.226 89 I HA -0.248 3.911 4.170 -0.019 0.000 0.245 89 I C 2.413 178.367 176.117 -0.271 0.000 1.100 89 I CA 0.839 62.019 61.300 -0.200 0.000 1.374 89 I CB -0.282 37.688 38.000 -0.050 0.000 1.057 89 I HN 0.078 nan 8.210 nan 0.000 0.413 90 M N 0.105 119.626 119.600 -0.132 0.000 2.117 90 M HA -0.277 4.192 4.480 -0.019 0.000 0.262 90 M C 2.616 178.835 176.300 -0.135 0.000 1.065 90 M CA 1.960 57.193 55.300 -0.113 0.000 1.114 90 M CB -0.305 32.282 32.600 -0.021 0.000 1.361 90 M HN 0.476 nan 8.290 nan 0.000 0.408 91 c N 0.742 119.267 118.600 -0.125 0.000 2.466 91 c HA 0.058 4.617 4.570 -0.019 0.000 0.278 91 c C 2.916 176.788 174.090 -0.364 0.000 1.288 91 c CA 1.139 57.384 56.329 -0.141 0.000 1.722 91 c CB -1.288 41.204 42.510 -0.030 0.000 2.017 91 c HN 0.697 nan 8.230 nan 0.000 0.488 92 A N 0.334 122.830 122.820 -0.540 0.000 1.933 92 A HA -0.187 4.122 4.320 -0.019 0.000 0.218 92 A C 2.201 179.535 177.584 -0.417 0.000 1.175 92 A CA 1.838 53.497 52.037 -0.631 0.000 0.628 92 A CB -0.587 17.660 19.000 -1.255 0.000 0.814 92 A HN 0.761 nan 8.150 nan 0.000 0.444 93 K N -0.614 119.548 120.400 -0.397 0.000 2.211 93 K HA -0.110 4.198 4.320 -0.019 0.000 0.203 93 K C 2.095 178.632 176.600 -0.106 0.000 1.050 93 K CA 1.458 57.551 56.287 -0.324 0.000 0.945 93 K CB -0.074 32.129 32.500 -0.495 0.000 0.732 93 K HN 0.466 nan 8.250 nan 0.000 0.451 94 K N 1.125 121.440 120.400 -0.142 0.000 2.062 94 K HA -0.032 4.277 4.320 -0.019 0.000 0.205 94 K C 1.907 178.426 176.600 -0.136 0.000 1.051 94 K CA 0.919 57.172 56.287 -0.056 0.000 0.941 94 K CB 0.064 32.564 32.500 0.000 0.000 0.719 94 K HN 0.020 nan 8.250 nan 0.000 0.440 95 I N 0.842 121.142 120.570 -0.451 0.000 2.163 95 I HA -0.294 3.864 4.170 -0.019 0.000 0.243 95 I C 1.882 177.823 176.117 -0.295 0.000 1.085 95 I CA 0.702 61.547 61.300 -0.760 0.000 1.347 95 I CB -0.301 36.902 38.000 -1.328 0.000 1.044 95 I HN 0.165 nan 8.210 nan 0.000 0.408 96 L N 0.547 121.695 121.223 -0.125 0.000 2.042 96 L HA -0.261 4.068 4.340 -0.019 0.000 0.210 96 L C 2.151 179.058 176.870 0.062 0.000 1.076 96 L CA 1.921 56.788 54.840 0.045 0.000 0.749 96 L CB -1.359 40.788 42.059 0.148 0.000 0.893 96 L HN 0.268 nan 8.230 nan 0.000 0.432 97 D N -0.891 119.553 120.400 0.074 0.000 2.144 97 D HA -0.106 4.523 4.640 -0.019 0.000 0.200 97 D C 2.365 178.701 176.300 0.059 0.000 0.978 97 D CA 1.201 55.243 54.000 0.071 0.000 0.833 97 D CB 0.204 41.057 40.800 0.089 0.000 0.961 97 D HN 0.339 nan 8.370 nan 0.000 0.470 98 I N -0.319 120.296 120.570 0.076 0.000 2.556 98 I HA -0.070 4.088 4.170 -0.019 0.000 0.251 98 I C 2.115 178.299 176.117 0.112 0.000 1.105 98 I CA 0.559 61.928 61.300 0.114 0.000 1.436 98 I CB 0.108 38.232 38.000 0.207 0.000 1.139 98 I HN -0.131 nan 8.210 nan 0.000 0.438 99 K N 1.147 121.615 120.400 0.114 0.000 2.190 99 K HA 0.328 4.637 4.320 -0.019 0.000 0.202 99 K C 0.608 177.247 176.600 0.065 0.000 1.045 99 K CA 1.162 57.515 56.287 0.109 0.000 0.976 99 K CB 0.307 32.904 32.500 0.162 0.000 0.849 99 K HN 0.345 nan 8.250 nan 0.000 0.468 100 G N -0.033 108.788 108.800 0.036 0.000 2.462 100 G HA2 -0.185 3.764 3.960 -0.019 0.000 0.685 100 G HA3 -0.185 3.764 3.960 -0.019 0.000 0.685 100 G C 0.126 175.081 174.900 0.092 0.000 1.295 100 G CA -0.335 44.800 45.100 0.058 0.000 0.941 100 G HN 0.177 nan 8.290 nan 0.000 0.554 101 I N 1.212 121.856 120.570 0.122 0.000 2.567 101 I HA -0.034 4.125 4.170 -0.019 0.000 0.257 101 I C 2.438 178.714 176.117 0.265 0.000 1.184 101 I CA 2.274 63.693 61.300 0.198 0.000 1.451 101 I CB -0.380 37.564 38.000 -0.093 0.000 1.089 101 I HN 0.608 nan 8.210 nan 0.000 0.441 102 D N -1.053 119.446 120.400 0.164 0.000 2.392 102 D HA -0.293 4.335 4.640 -0.019 0.000 0.228 102 D C 1.941 178.271 176.300 0.050 0.000 1.003 102 D CA 0.427 54.509 54.000 0.136 0.000 0.917 102 D CB -0.856 40.004 40.800 0.099 0.000 0.890 102 D HN 0.520 nan 8.370 nan 0.000 0.532 103 Y N 0.937 121.136 120.300 -0.168 0.000 2.274 103 Y HA -0.076 4.462 4.550 -0.020 0.000 0.290 103 Y C 0.500 176.152 175.900 -0.415 0.000 1.145 103 Y CA 0.556 58.395 58.100 -0.435 0.000 1.203 103 Y CB -0.030 37.828 38.460 -1.003 0.000 0.984 103 Y HN -0.066 nan 8.280 nan 0.000 0.533 104 W N 1.563 122.844 121.300 -0.033 0.000 2.308 104 W HA 0.198 4.850 4.660 -0.013 0.000 0.311 104 W C 0.764 177.271 176.519 -0.020 0.000 1.088 104 W CA -1.026 56.285 57.345 -0.055 0.000 1.309 104 W CB 1.097 30.599 29.460 0.069 0.000 1.229 104 W HN 0.075 nan 8.180 nan 0.000 0.427 105 L N 4.880 126.152 121.223 0.082 0.000 2.079 105 L HA -0.211 4.117 4.340 -0.019 0.000 0.210 105 L C 2.302 179.223 176.870 0.085 0.000 1.081 105 L CA 2.527 57.400 54.840 0.054 0.000 0.752 105 L CB -1.011 41.044 42.059 -0.006 0.000 0.896 105 L HN 0.471 nan 8.230 nan 0.000 0.433 106 A N -1.837 121.051 122.820 0.114 0.000 2.070 106 A HA -0.270 4.039 4.320 -0.019 0.000 0.220 106 A C 2.307 179.931 177.584 0.065 0.000 1.159 106 A CA 1.567 53.639 52.037 0.057 0.000 0.656 106 A CB -1.013 18.039 19.000 0.088 0.000 0.800 106 A HN 0.730 nan 8.150 nan 0.000 0.453 107 H N -0.247 118.866 119.070 0.071 0.000 2.293 107 H HA -0.108 4.436 4.556 -0.020 0.000 0.300 107 H C 1.736 177.083 175.328 0.032 0.000 1.082 107 H CA 2.056 58.134 56.048 0.050 0.000 1.308 107 H CB 0.128 29.951 29.762 0.103 0.000 1.375 107 H HN 0.311 nan 8.280 nan 0.000 0.495 108 K N 0.366 120.745 120.400 -0.034 0.000 2.217 108 K HA 0.051 4.360 4.320 -0.019 0.000 0.202 108 K C 2.042 178.593 176.600 -0.082 0.000 1.051 108 K CA 0.897 57.138 56.287 -0.077 0.000 0.952 108 K CB -0.156 32.361 32.500 0.028 0.000 0.736 108 K HN 0.341 nan 8.250 nan 0.000 0.453 109 A N -0.558 122.222 122.820 -0.065 0.000 1.935 109 A HA 0.101 4.410 4.320 -0.019 0.000 0.214 109 A C 1.557 179.087 177.584 -0.089 0.000 1.178 109 A CA 0.997 52.993 52.037 -0.068 0.000 0.640 109 A CB 0.057 19.020 19.000 -0.062 0.000 0.825 109 A HN 0.216 nan 8.150 nan 0.000 0.447 110 L N -2.180 118.970 121.223 -0.121 0.000 3.217 110 L HA 0.156 4.485 4.340 -0.019 0.000 0.288 110 L C 0.117 176.967 176.870 -0.033 0.000 1.202 110 L CA -0.199 54.580 54.840 -0.102 0.000 1.027 110 L CB 1.092 42.987 42.059 -0.273 0.000 1.427 110 L HN 0.282 nan 8.230 nan 0.000 0.600 111 c N -0.007 118.521 118.600 -0.121 0.000 2.638 111 c HA 0.219 4.778 4.570 -0.019 0.000 0.282 111 c C 1.852 175.814 174.090 -0.213 0.000 1.473 111 c CA 0.090 56.337 56.329 -0.135 0.000 1.781 111 c CB -1.091 41.335 42.510 -0.141 0.000 2.780 111 c HN 0.513 nan 8.230 nan 0.000 0.531 112 T N -3.710 110.753 114.554 -0.152 0.000 3.085 112 T HA 0.271 4.610 4.350 -0.019 0.000 0.264 112 T C 0.019 174.714 174.700 -0.009 0.000 1.019 112 T CA 0.339 62.375 62.100 -0.108 0.000 0.910 112 T CB 0.780 69.576 68.868 -0.121 0.000 1.059 112 T HN 0.306 nan 8.240 nan 0.000 0.542 113 E N 0.801 121.020 120.200 0.033 0.000 2.429 113 E HA 0.385 4.724 4.350 -0.019 0.000 0.280 113 E C -0.838 175.828 176.600 0.110 0.000 1.068 113 E CA -0.865 55.570 56.400 0.058 0.000 0.837 113 E CB 1.487 31.208 29.700 0.036 0.000 1.357 113 E HN 0.115 nan 8.360 nan 0.000 0.455 114 K N 0.762 121.218 120.400 0.092 0.000 3.069 114 K HA -0.192 4.117 4.320 -0.019 0.000 0.267 114 K C 0.811 177.504 176.600 0.155 0.000 1.082 114 K CA 0.158 56.500 56.287 0.092 0.000 0.782 114 K CB -0.815 31.734 32.500 0.082 0.000 1.230 114 K HN 0.180 nan 8.250 nan 0.000 0.488 115 L N 0.670 122.006 121.223 0.188 0.000 2.465 115 L HA -0.077 4.252 4.340 -0.019 0.000 0.224 115 L C 1.849 178.826 176.870 0.178 0.000 1.145 115 L CA 1.731 56.756 54.840 0.308 0.000 0.834 115 L CB -0.526 41.673 42.059 0.234 0.000 0.944 115 L HN 0.228 nan 8.230 nan 0.000 0.451 116 E N 0.061 120.288 120.200 0.046 0.000 2.118 116 E HA -0.269 4.070 4.350 -0.019 0.000 0.195 116 E C 1.994 178.538 176.600 -0.093 0.000 0.992 116 E CA 1.227 57.620 56.400 -0.011 0.000 0.804 116 E CB -0.564 29.121 29.700 -0.025 0.000 0.741 116 E HN 0.692 nan 8.360 nan 0.000 0.458 117 Q N -0.055 119.602 119.800 -0.240 0.000 2.291 117 Q HA -0.149 4.180 4.340 -0.019 0.000 0.206 117 Q C 1.009 176.705 176.000 -0.508 0.000 0.976 117 Q CA 1.189 56.725 55.803 -0.444 0.000 0.875 117 Q CB -0.526 27.799 28.738 -0.688 0.000 0.927 117 Q HN 0.484 nan 8.270 nan 0.000 0.450 118 W N 0.892 122.173 121.300 -0.032 0.000 3.405 118 W HA 0.328 4.984 4.660 -0.008 0.000 0.300 118 W C -0.159 176.340 176.519 -0.033 0.000 1.286 118 W CA -0.974 56.352 57.345 -0.032 0.000 1.762 118 W CB 0.325 29.784 29.460 -0.001 0.000 1.087 118 W HN 0.055 nan 8.180 nan 0.000 0.703 119 L N 0.618 121.891 121.223 0.085 0.000 2.334 119 L HA 0.280 4.608 4.340 -0.019 0.000 0.277 119 L C 0.398 177.273 176.870 0.007 0.000 1.075 119 L CA -0.407 54.462 54.840 0.048 0.000 0.804 119 L CB 0.716 42.788 42.059 0.023 0.000 1.174 119 L HN -0.075 nan 8.230 nan 0.000 0.438 120 c N 3.859 122.460 118.600 0.002 0.000 2.585 120 c HA 0.260 4.819 4.570 -0.019 0.000 0.406 120 c C 1.457 175.534 174.090 -0.022 0.000 1.312 120 c CA -0.498 55.821 56.329 -0.017 0.000 1.924 120 c CB 0.328 42.822 42.510 -0.027 0.000 2.578 120 c HN 0.997 nan 8.230 nan 0.000 0.580 121 E N 2.751 122.934 120.200 -0.028 0.000 1.989 121 E HA 0.105 4.444 4.350 -0.019 0.000 0.214 121 E C 0.050 176.637 176.600 -0.022 0.000 0.915 121 E CA 1.477 57.860 56.400 -0.028 0.000 1.012 121 E CB 0.156 29.837 29.700 -0.031 0.000 0.865 121 E HN 0.842 nan 8.360 nan 0.000 0.577 122 K N -1.021 119.368 120.400 -0.020 0.000 2.580 122 K HA 0.441 4.750 4.320 -0.019 0.000 0.258 122 K C -1.497 175.095 176.600 -0.013 0.000 0.936 122 K CA -0.525 55.752 56.287 -0.016 0.000 0.852 122 K CB 0.714 33.205 32.500 -0.014 0.000 1.329 122 K HN 0.235 nan 8.250 nan 0.000 0.430 123 L N 0.000 121.216 121.223 -0.012 0.000 2.949 123 L HA 0.000 4.329 4.340 -0.019 0.000 0.249 123 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 123 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502