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 2gj5_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVTQTMKGLD IQKVAGTWYS LAMAASDISL LDAQSAPLRV YVEELKPTPE DATA SEQUENCE GDLEILLQKW ENGEcAQKKI IAEKTKIPAV FKIDALNENK VLVLDTDYKK DATA SEQUENCE YLLFcMENSA EPEQSLAcQC LVRTPEVDDE ALEKFDKALK ALPMHIRLSF DATA SEQUENCE NPTQLEEQcH I 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.120 176.117 0.004 0.000 1.063 2 I CA 0.000 61.305 61.300 0.008 0.000 1.566 2 I CB 0.000 38.006 38.000 0.010 0.000 1.214 3 V N 3.283 123.202 119.914 0.010 0.000 2.394 3 V HA 0.456 4.576 4.120 0.000 0.000 0.282 3 V C 0.661 176.762 176.094 0.012 0.000 1.031 3 V CA 0.307 62.612 62.300 0.008 0.000 0.881 3 V CB 1.195 33.029 31.823 0.017 0.000 0.982 3 V HN 0.484 nan 8.190 nan 0.000 0.451 4 T N 1.152 115.710 114.554 0.007 0.000 3.516 4 T HA 0.390 4.740 4.350 0.000 0.000 0.245 4 T C 0.051 174.757 174.700 0.010 0.000 1.077 4 T CA -0.453 61.652 62.100 0.008 0.000 1.222 4 T CB -0.026 68.845 68.868 0.004 0.000 1.045 4 T HN 0.638 nan 8.240 nan 0.000 0.585 5 Q N 1.393 121.203 119.800 0.017 0.000 2.089 5 Q HA 0.186 4.527 4.340 0.000 0.000 0.248 5 Q C 0.344 176.364 176.000 0.033 0.000 0.828 5 Q CA -0.430 55.386 55.803 0.021 0.000 1.102 5 Q CB 1.032 29.780 28.738 0.017 0.000 1.221 5 Q HN 0.768 nan 8.270 nan 0.000 0.455 6 T N -1.291 113.283 114.554 0.034 0.000 2.855 6 T HA 0.151 4.501 4.350 0.000 0.000 0.322 6 T C 0.313 175.036 174.700 0.039 0.000 1.088 6 T CA -0.409 61.717 62.100 0.042 0.000 1.104 6 T CB 0.908 69.797 68.868 0.035 0.000 0.996 6 T HN 0.313 nan 8.240 nan 0.000 0.549 7 M N 1.306 120.933 119.600 0.044 0.000 2.249 7 M HA 0.410 4.890 4.480 0.000 0.000 0.351 7 M C -0.477 175.847 176.300 0.041 0.000 1.180 7 M CA -0.480 54.842 55.300 0.037 0.000 1.127 7 M CB 0.734 33.347 32.600 0.022 0.000 1.546 7 M HN 0.572 nan 8.290 nan 0.000 0.461 8 K N 2.501 122.925 120.400 0.040 0.000 2.110 8 K HA 0.490 4.810 4.320 0.000 0.000 0.263 8 K C 0.576 177.212 176.600 0.059 0.000 0.975 8 K CA 0.299 56.612 56.287 0.042 0.000 0.895 8 K CB 1.243 33.765 32.500 0.036 0.000 1.060 8 K HN 1.050 nan 8.250 nan 0.000 0.448 9 G N 1.748 110.585 108.800 0.061 0.000 2.198 9 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 9 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 9 G C -0.145 174.829 174.900 0.123 0.000 1.025 9 G CA 0.057 45.204 45.100 0.078 0.000 0.769 9 G HN 0.465 nan 8.290 nan 0.000 0.507 10 L N 0.834 122.135 121.223 0.130 0.000 2.513 10 L HA 0.480 4.820 4.340 0.000 0.000 0.272 10 L C 0.183 177.178 176.870 0.208 0.000 1.187 10 L CA -0.038 54.922 54.840 0.200 0.000 0.895 10 L CB 0.930 43.089 42.059 0.167 0.000 1.147 10 L HN 0.170 nan 8.230 nan 0.000 0.483 11 D N 4.896 125.466 120.400 0.285 0.000 2.505 11 D HA 0.047 4.687 4.640 0.000 0.000 0.242 11 D C 1.284 177.679 176.300 0.158 0.000 1.136 11 D CA -0.398 53.671 54.000 0.115 0.000 0.954 11 D CB 0.275 41.029 40.800 -0.076 0.000 1.002 11 D HN 0.559 nan 8.370 nan 0.000 0.512 12 I N 2.387 123.071 120.570 0.190 0.000 2.181 12 I HA -0.320 3.850 4.170 0.000 0.000 0.247 12 I C 1.957 178.143 176.117 0.115 0.000 1.081 12 I CA 1.608 63.018 61.300 0.184 0.000 1.340 12 I CB -0.047 38.089 38.000 0.226 0.000 1.036 12 I HN 0.417 nan 8.210 nan 0.000 0.417 13 Q N 0.355 120.194 119.800 0.064 0.000 2.152 13 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 13 Q C 2.036 178.050 176.000 0.023 0.000 0.985 13 Q CA 1.473 57.293 55.803 0.029 0.000 0.863 13 Q CB -0.481 28.256 28.738 -0.001 0.000 0.904 13 Q HN 0.578 nan 8.270 nan 0.000 0.422 14 K N 0.840 121.224 120.400 -0.027 0.000 2.555 14 K HA -0.010 4.310 4.320 0.000 0.000 0.193 14 K C 1.540 178.295 176.600 0.258 0.000 1.032 14 K CA 0.531 56.768 56.287 -0.083 0.000 1.004 14 K CB 0.143 32.232 32.500 -0.685 0.000 0.804 14 K HN 0.130 nan 8.250 nan 0.000 0.496 15 V N -2.898 117.210 119.914 0.324 0.000 3.483 15 V HA 0.348 4.468 4.120 0.000 0.000 0.301 15 V C 0.584 176.931 176.094 0.422 0.000 1.389 15 V CA -0.615 61.964 62.300 0.465 0.000 1.101 15 V CB -0.240 31.742 31.823 0.265 0.000 0.971 15 V HN 0.050 nan 8.190 nan 0.000 0.434 16 A N 0.773 123.723 122.820 0.217 0.000 2.483 16 A HA 0.648 4.968 4.320 0.000 0.000 0.238 16 A C 1.141 178.781 177.584 0.094 0.000 1.070 16 A CA 1.032 53.147 52.037 0.131 0.000 0.770 16 A CB -0.624 18.410 19.000 0.056 0.000 1.008 16 A HN 2.185 nan 8.150 nan 0.000 0.497 17 G N 0.440 109.280 108.800 0.066 0.000 2.472 17 G HA2 0.052 4.012 3.960 0.000 0.000 0.205 17 G HA3 0.052 4.012 3.960 0.000 0.000 0.205 17 G C -0.044 174.833 174.900 -0.038 0.000 1.270 17 G CA -0.262 44.830 45.100 -0.014 0.000 0.974 17 G HN 1.381 nan 8.290 nan 0.000 0.542 18 T N 0.645 115.108 114.554 -0.152 0.000 2.888 18 T HA 0.460 4.810 4.350 0.000 0.000 0.301 18 T C -0.528 173.970 174.700 -0.337 0.000 1.001 18 T CA 1.124 63.119 62.100 -0.175 0.000 1.147 18 T CB 0.309 69.093 68.868 -0.140 0.000 0.931 18 T HN 0.530 nan 8.240 nan 0.000 0.541 19 W N 1.215 122.477 121.300 -0.064 0.000 3.167 19 W HA 0.525 5.184 4.660 -0.001 0.000 0.324 19 W C -1.414 175.059 176.519 -0.077 0.000 1.230 19 W CA -1.051 56.309 57.345 0.025 0.000 1.184 19 W CB 1.521 31.002 29.460 0.035 0.000 1.414 19 W HN 0.524 nan 8.180 nan 0.000 0.551 20 Y N 0.846 121.365 120.300 0.365 0.000 2.393 20 Y HA 0.391 4.942 4.550 0.002 0.000 0.341 20 Y C 0.418 176.483 175.900 0.274 0.000 0.988 20 Y CA -1.026 57.228 58.100 0.257 0.000 1.078 20 Y CB 2.200 40.753 38.460 0.155 0.000 1.203 20 Y HN 0.120 nan 8.280 nan 0.000 0.453 21 S N 4.092 120.035 115.700 0.406 0.000 3.483 21 S HA 0.046 4.516 4.470 0.000 0.000 0.274 21 S C 1.109 175.936 174.600 0.377 0.000 1.289 21 S CA -0.393 58.004 58.200 0.329 0.000 0.938 21 S CB -0.174 63.187 63.200 0.269 0.000 1.453 21 S HN 0.643 nan 8.310 nan 0.000 0.494 22 L N 3.033 124.420 121.223 0.273 0.000 2.017 22 L HA 0.153 4.493 4.340 0.000 0.000 0.208 22 L C 0.831 177.876 176.870 0.293 0.000 1.073 22 L CA 1.677 56.665 54.840 0.247 0.000 0.745 22 L CB -0.444 41.689 42.059 0.123 0.000 0.894 22 L HN 0.575 nan 8.230 nan 0.000 0.432 23 A N -1.159 121.714 122.820 0.089 0.000 2.515 23 A HA 0.781 5.101 4.320 0.000 0.000 0.296 23 A C -0.956 176.609 177.584 -0.032 0.000 1.094 23 A CA -0.324 51.750 52.037 0.062 0.000 0.718 23 A CB 1.385 20.375 19.000 -0.018 0.000 1.307 23 A HN 0.237 nan 8.150 nan 0.000 0.408 24 M N -0.283 119.406 119.600 0.149 0.000 2.569 24 M HA 0.880 5.360 4.480 0.000 0.000 0.279 24 M C -0.707 175.729 176.300 0.228 0.000 1.253 24 M CA -0.694 54.700 55.300 0.157 0.000 0.867 24 M CB 2.132 34.807 32.600 0.125 0.000 1.727 24 M HN 1.581 nan 8.290 nan 0.000 0.467 25 A N 0.950 123.889 122.820 0.200 0.000 2.606 25 A HA 1.052 5.372 4.320 0.000 0.000 0.293 25 A C -1.681 175.930 177.584 0.046 0.000 1.082 25 A CA -0.202 51.898 52.037 0.104 0.000 0.685 25 A CB 1.802 20.832 19.000 0.051 0.000 1.284 25 A HN 1.617 nan 8.150 nan 0.000 0.408 26 A N -0.375 122.460 122.820 0.024 0.000 2.593 26 A HA 0.750 5.070 4.320 0.000 0.000 0.290 26 A C 0.715 178.319 177.584 0.033 0.000 1.126 26 A CA 0.318 52.370 52.037 0.025 0.000 0.695 26 A CB 0.587 19.608 19.000 0.036 0.000 1.290 26 A HN 2.019 nan 8.150 nan 0.000 0.414 27 S N -0.555 115.178 115.700 0.055 0.000 2.562 27 S HA 0.144 4.614 4.470 0.000 0.000 0.221 27 S C 0.072 174.783 174.600 0.184 0.000 0.975 27 S CA 0.946 59.219 58.200 0.122 0.000 0.918 27 S CB -0.044 63.209 63.200 0.090 0.000 0.772 27 S HN 0.706 nan 8.310 nan 0.000 0.531 28 D N 0.238 120.700 120.400 0.103 0.000 2.936 28 D HA 0.285 4.925 4.640 0.000 0.000 0.238 28 D C 1.046 177.380 176.300 0.057 0.000 1.248 28 D CA -0.604 53.437 54.000 0.067 0.000 0.903 28 D CB 1.465 42.282 40.800 0.028 0.000 1.544 28 D HN -0.097 nan 8.370 nan 0.000 0.543 29 I N 2.209 122.812 120.570 0.054 0.000 2.113 29 I HA -0.333 3.837 4.170 0.000 0.000 0.242 29 I C 2.396 178.531 176.117 0.031 0.000 1.057 29 I CA 1.624 62.949 61.300 0.042 0.000 1.314 29 I CB -1.828 36.189 38.000 0.029 0.000 1.022 29 I HN 0.475 nan 8.210 nan 0.000 0.408 30 S N 0.867 116.581 115.700 0.023 0.000 2.465 30 S HA -0.147 4.323 4.470 0.000 0.000 0.241 30 S C 1.877 176.492 174.600 0.025 0.000 1.000 30 S CA 0.821 59.033 58.200 0.021 0.000 0.964 30 S CB -0.627 62.582 63.200 0.015 0.000 0.763 30 S HN 0.281 nan 8.310 nan 0.000 0.512 31 L N 0.395 121.634 121.223 0.027 0.000 2.156 31 L HA 0.326 4.666 4.340 0.000 0.000 0.208 31 L C 1.857 178.742 176.870 0.024 0.000 1.095 31 L CA 1.345 56.200 54.840 0.026 0.000 0.770 31 L CB -0.683 41.393 42.059 0.029 0.000 0.914 31 L HN 0.400 nan 8.230 nan 0.000 0.439 32 L N -2.119 119.122 121.223 0.029 0.000 3.016 32 L HA 0.139 4.479 4.340 0.000 0.000 0.267 32 L C 1.273 178.166 176.870 0.039 0.000 1.182 32 L CA -0.271 54.589 54.840 0.032 0.000 0.997 32 L CB 0.434 42.518 42.059 0.043 0.000 1.354 32 L HN 0.042 nan 8.230 nan 0.000 0.569 33 D N 1.878 122.298 120.400 0.033 0.000 2.330 33 D HA -0.143 4.497 4.640 0.000 0.000 0.228 33 D C 1.206 177.525 176.300 0.032 0.000 1.136 33 D CA 1.674 55.692 54.000 0.030 0.000 0.983 33 D CB 0.167 40.983 40.800 0.026 0.000 1.403 33 D HN 0.286 nan 8.370 nan 0.000 0.524 34 A N -0.709 122.131 122.820 0.032 0.000 2.250 34 A HA 0.206 4.526 4.320 0.000 0.000 0.283 34 A C 1.278 178.882 177.584 0.034 0.000 1.206 34 A CA -0.023 52.030 52.037 0.027 0.000 0.840 34 A CB 0.146 19.164 19.000 0.030 0.000 1.220 34 A HN 0.369 nan 8.150 nan 0.000 0.505 35 Q N -0.205 119.592 119.800 -0.005 0.000 2.224 35 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 35 Q C 1.744 177.816 176.000 0.120 0.000 0.970 35 Q CA 1.651 57.439 55.803 -0.026 0.000 0.865 35 Q CB -0.175 28.346 28.738 -0.363 0.000 0.922 35 Q HN 0.834 nan 8.270 nan 0.000 0.445 36 S N -0.503 115.295 115.700 0.162 0.000 2.556 36 S HA 0.384 4.854 4.470 0.000 0.000 0.216 36 S C 0.778 175.451 174.600 0.122 0.000 0.970 36 S CA -0.241 58.096 58.200 0.230 0.000 0.912 36 S CB 0.231 63.588 63.200 0.262 0.000 0.790 36 S HN 0.287 nan 8.310 nan 0.000 0.504 37 A N 3.907 126.775 122.820 0.081 0.000 2.587 37 A HA 0.287 4.607 4.320 0.000 0.000 0.233 37 A C -0.160 177.447 177.584 0.039 0.000 1.049 37 A CA -0.621 51.446 52.037 0.050 0.000 0.754 37 A CB -0.090 18.932 19.000 0.036 0.000 0.977 37 A HN 0.374 nan 8.150 nan 0.000 0.509 38 P HA -0.199 nan 4.420 nan 0.000 0.217 38 P C 0.858 178.166 177.300 0.012 0.000 1.158 38 P CA 1.533 64.648 63.100 0.024 0.000 0.887 38 P CB 0.024 31.738 31.700 0.023 0.000 0.792 39 L N -1.829 119.397 121.223 0.006 0.000 2.685 39 L HA 0.230 4.570 4.340 0.000 0.000 0.233 39 L C 1.332 178.172 176.870 -0.050 0.000 1.173 39 L CA -0.451 54.386 54.840 -0.006 0.000 0.961 39 L CB -0.315 41.751 42.059 0.013 0.000 1.217 39 L HN -0.185 nan 8.230 nan 0.000 0.478 40 R N 2.056 122.512 120.500 -0.072 0.000 3.247 40 R HA 0.172 4.512 4.340 0.000 0.000 0.212 40 R C -0.649 175.428 176.300 -0.371 0.000 1.604 40 R CA -0.048 55.943 56.100 -0.182 0.000 1.279 40 R CB -0.529 29.717 30.300 -0.089 0.000 1.277 40 R HN 0.101 nan 8.270 nan 0.000 0.669 41 V N 0.261 119.942 119.914 -0.389 0.000 2.667 41 V HA 0.635 4.755 4.120 0.000 0.000 0.308 41 V C -1.000 174.760 176.094 -0.556 0.000 1.048 41 V CA -1.126 60.944 62.300 -0.382 0.000 0.928 41 V CB 1.641 33.394 31.823 -0.118 0.000 1.004 41 V HN 0.323 nan 8.190 nan 0.000 0.444 42 Y N 1.797 122.021 120.300 -0.126 0.000 2.328 42 Y HA 0.671 5.221 4.550 -0.000 0.000 0.336 42 Y C 0.162 176.000 175.900 -0.103 0.000 0.960 42 Y CA -0.999 56.966 58.100 -0.226 0.000 1.134 42 Y CB 1.917 40.099 38.460 -0.463 0.000 1.166 42 Y HN 0.562 nan 8.280 nan 0.000 0.464 43 V N 4.302 124.272 119.914 0.093 0.000 2.530 43 V HA 0.131 4.251 4.120 0.000 0.000 0.282 43 V C 0.500 176.617 176.094 0.039 0.000 1.048 43 V CA -0.161 62.176 62.300 0.063 0.000 0.997 43 V CB 1.317 33.190 31.823 0.083 0.000 0.987 43 V HN 0.821 nan 8.190 nan 0.000 0.477 44 E N 2.696 122.899 120.200 0.005 0.000 2.175 44 E HA 0.205 4.555 4.350 0.000 0.000 0.195 44 E C 0.494 177.081 176.600 -0.022 0.000 0.934 44 E CA 0.335 56.708 56.400 -0.045 0.000 0.870 44 E CB 0.912 30.587 29.700 -0.041 0.000 0.838 44 E HN 0.822 nan 8.360 nan 0.000 0.474 45 E N -0.131 120.082 120.200 0.021 0.000 2.390 45 E HA 0.377 4.727 4.350 0.000 0.000 0.280 45 E C -1.527 175.112 176.600 0.066 0.000 0.992 45 E CA -0.354 56.082 56.400 0.060 0.000 0.790 45 E CB 1.490 31.195 29.700 0.007 0.000 1.248 45 E HN -0.098 nan 8.360 nan 0.000 0.447 46 L N 3.263 124.567 121.223 0.134 0.000 2.305 46 L HA 0.504 4.845 4.340 0.000 0.000 0.284 46 L C -0.598 176.286 176.870 0.023 0.000 1.013 46 L CA -0.663 54.205 54.840 0.046 0.000 0.819 46 L CB 1.482 43.583 42.059 0.069 0.000 1.227 46 L HN 0.416 nan 8.230 nan 0.000 0.417 47 K N 5.304 125.685 120.400 -0.032 0.000 2.478 47 K HA 0.342 4.662 4.320 0.000 0.000 0.236 47 K C -2.552 174.021 176.600 -0.044 0.000 1.021 47 K CA -1.553 54.718 56.287 -0.026 0.000 1.010 47 K CB 1.547 34.032 32.500 -0.025 0.000 1.331 47 K HN 0.250 nan 8.250 nan 0.000 0.470 48 P HA 0.004 nan 4.420 nan 0.000 0.287 48 P C -0.052 177.246 177.300 -0.004 0.000 1.294 48 P CA -0.281 62.800 63.100 -0.031 0.000 0.776 48 P CB 0.995 32.687 31.700 -0.013 0.000 0.889 49 T N 1.488 116.043 114.554 0.002 0.000 2.860 49 T HA 0.177 4.527 4.350 0.000 0.000 0.299 49 T C -1.169 173.543 174.700 0.020 0.000 1.045 49 T CA -1.388 60.718 62.100 0.010 0.000 1.071 49 T CB -0.033 68.844 68.868 0.014 0.000 0.985 49 T HN 0.279 nan 8.240 nan 0.000 0.537 50 P HA -0.062 nan 4.420 nan 0.000 0.221 50 P C 0.904 178.218 177.300 0.022 0.000 1.150 50 P CA 1.031 64.141 63.100 0.016 0.000 0.800 50 P CB 0.090 31.796 31.700 0.009 0.000 0.787 51 E N -0.632 119.582 120.200 0.024 0.000 2.338 51 E HA 0.036 4.387 4.350 0.000 0.000 0.197 51 E C 1.497 178.122 176.600 0.043 0.000 1.007 51 E CA 0.820 57.237 56.400 0.028 0.000 0.849 51 E CB -0.468 29.246 29.700 0.025 0.000 0.774 51 E HN 0.347 nan 8.360 nan 0.000 0.506 52 G N 0.954 109.789 108.800 0.059 0.000 2.201 52 G HA2 -0.176 3.784 3.960 0.000 0.000 0.212 52 G HA3 -0.176 3.784 3.960 0.000 0.000 0.212 52 G C 0.040 175.040 174.900 0.168 0.000 0.994 52 G CA 0.059 45.218 45.100 0.098 0.000 0.644 52 G HN 0.151 nan 8.290 nan 0.000 0.508 53 D N -0.437 120.039 120.400 0.126 0.000 2.398 53 D HA 0.584 5.224 4.640 0.000 0.000 0.264 53 D C 0.017 176.353 176.300 0.061 0.000 1.263 53 D CA 0.179 54.272 54.000 0.155 0.000 1.037 53 D CB 1.269 42.123 40.800 0.089 0.000 1.101 53 D HN 0.311 nan 8.370 nan 0.000 0.551 54 L N 0.311 121.511 121.223 -0.038 0.000 2.491 54 L HA 0.225 4.565 4.340 0.000 0.000 0.267 54 L C -0.828 175.945 176.870 -0.162 0.000 0.971 54 L CA -0.319 54.397 54.840 -0.207 0.000 0.857 54 L CB 1.602 43.301 42.059 -0.600 0.000 1.226 54 L HN 0.186 nan 8.230 nan 0.000 0.408 55 E N 5.383 125.514 120.200 -0.115 0.000 2.259 55 E HA 0.421 4.771 4.350 0.000 0.000 0.281 55 E C -0.855 175.677 176.600 -0.113 0.000 1.027 55 E CA -0.538 55.808 56.400 -0.089 0.000 0.838 55 E CB 1.512 31.180 29.700 -0.054 0.000 1.066 55 E HN 0.371 nan 8.360 nan 0.000 0.401 56 I N 4.105 124.610 120.570 -0.110 0.000 2.382 56 I HA 0.228 4.398 4.170 0.000 0.000 0.286 56 I C -0.482 175.591 176.117 -0.073 0.000 1.002 56 I CA -0.747 60.482 61.300 -0.119 0.000 1.135 56 I CB 0.864 38.767 38.000 -0.162 0.000 1.288 56 I HN 0.349 nan 8.210 nan 0.000 0.448 57 L N 7.681 128.872 121.223 -0.054 0.000 2.265 57 L HA 0.557 4.898 4.340 0.000 0.000 0.289 57 L C -0.170 176.685 176.870 -0.025 0.000 1.033 57 L CA -0.366 54.454 54.840 -0.034 0.000 0.814 57 L CB 1.240 43.284 42.059 -0.025 0.000 1.203 57 L HN 0.524 nan 8.230 nan 0.000 0.423 58 L N 2.375 123.589 121.223 -0.016 0.000 2.389 58 L HA 0.678 5.018 4.340 0.000 0.000 0.249 58 L C -0.895 175.991 176.870 0.028 0.000 1.083 58 L CA -0.823 54.020 54.840 0.005 0.000 0.876 58 L CB 1.789 43.845 42.059 -0.006 0.000 1.489 58 L HN 0.436 nan 8.230 nan 0.000 0.412 59 Q N 0.368 120.214 119.800 0.076 0.000 2.337 59 Q HA 0.730 5.070 4.340 0.000 0.000 0.266 59 Q C -1.328 174.780 176.000 0.181 0.000 1.023 59 Q CA -0.869 55.008 55.803 0.123 0.000 0.829 59 Q CB 2.563 31.386 28.738 0.141 0.000 1.306 59 Q HN 0.508 nan 8.270 nan 0.000 0.449 60 K N 1.429 121.915 120.400 0.144 0.000 2.468 60 K HA 0.252 4.572 4.320 0.000 0.000 0.252 60 K C -1.962 174.757 176.600 0.198 0.000 0.932 60 K CA -0.553 55.822 56.287 0.146 0.000 0.794 60 K CB 1.255 33.789 32.500 0.057 0.000 1.241 60 K HN 0.698 nan 8.250 nan 0.000 0.428 61 W N 6.425 127.775 121.300 0.084 0.000 2.247 61 W HA 0.255 4.916 4.660 0.001 0.000 0.394 61 W C -1.011 175.534 176.519 0.044 0.000 0.939 61 W CA -0.175 57.215 57.345 0.076 0.000 1.548 61 W CB 0.287 29.812 29.460 0.108 0.000 1.610 61 W HN 0.641 nan 8.180 nan 0.000 0.336 62 E N 5.132 125.227 120.200 -0.175 0.000 2.214 62 E HA 0.210 4.560 4.350 0.000 0.000 0.274 62 E C 0.519 176.944 176.600 -0.292 0.000 0.977 62 E CA -0.566 55.754 56.400 -0.134 0.000 0.827 62 E CB 1.286 30.934 29.700 -0.087 0.000 1.130 62 E HN 0.394 nan 8.360 nan 0.000 0.394 63 N N 0.974 119.584 118.700 -0.149 0.000 1.210 63 N HA -0.215 4.525 4.740 0.000 0.000 0.127 63 N C 0.513 175.907 175.510 -0.194 0.000 0.844 63 N CA 1.345 54.310 53.050 -0.141 0.000 0.899 63 N CB -1.086 37.304 38.487 -0.163 0.000 1.086 63 N HN 0.714 nan 8.380 nan 0.000 0.588 64 G N 1.554 110.217 108.800 -0.230 0.000 3.936 64 G HA2 0.444 4.404 3.960 0.000 0.000 0.296 64 G HA3 0.444 4.404 3.960 0.000 0.000 0.296 64 G C -0.117 174.490 174.900 -0.487 0.000 1.121 64 G CA 0.578 45.588 45.100 -0.149 0.000 0.899 64 G HN 0.694 nan 8.290 nan 0.000 0.542 65 E N -2.165 117.366 120.200 -1.116 0.000 2.437 65 E HA 0.357 4.707 4.350 0.000 0.000 0.280 65 E C -1.450 174.340 176.600 -1.350 0.000 1.044 65 E CA -1.048 54.635 56.400 -1.194 0.000 0.826 65 E CB 0.724 30.136 29.700 -0.480 0.000 1.358 65 E HN -0.058 nan 8.360 nan 0.000 0.459 66 c N 1.957 120.130 118.600 -0.713 0.000 2.349 66 c HA 0.730 5.300 4.570 0.000 0.000 0.348 66 c C 0.323 174.330 174.090 -0.138 0.000 1.223 66 c CA 0.100 56.320 56.329 -0.182 0.000 1.746 66 c CB -1.510 41.085 42.510 0.142 0.000 2.360 66 c HN 0.593 nan 8.230 nan 0.000 0.533 67 A N 6.086 128.842 122.820 -0.106 0.000 2.301 67 A HA 0.551 4.871 4.320 0.000 0.000 0.312 67 A C -0.274 177.298 177.584 -0.019 0.000 1.182 67 A CA -0.229 51.763 52.037 -0.075 0.000 0.826 67 A CB 0.651 19.598 19.000 -0.089 0.000 1.134 67 A HN 0.847 nan 8.150 nan 0.000 0.501 68 Q N 1.730 121.516 119.800 -0.023 0.000 2.279 68 Q HA 0.271 4.611 4.340 0.000 0.000 0.256 68 Q C -0.961 175.030 176.000 -0.014 0.000 0.937 68 Q CA 0.056 55.852 55.803 -0.011 0.000 0.933 68 Q CB 0.884 29.612 28.738 -0.016 0.000 1.189 68 Q HN 0.582 nan 8.270 nan 0.000 0.417 69 K N 3.172 123.567 120.400 -0.009 0.000 2.259 69 K HA 0.408 4.728 4.320 0.000 0.000 0.249 69 K C -0.966 175.622 176.600 -0.019 0.000 0.942 69 K CA -0.617 55.662 56.287 -0.014 0.000 0.816 69 K CB 1.809 34.303 32.500 -0.010 0.000 1.155 69 K HN 0.444 nan 8.250 nan 0.000 0.428 70 K N 3.179 123.566 120.400 -0.022 0.000 2.507 70 K HA 0.377 4.697 4.320 0.000 0.000 0.253 70 K C -1.049 175.533 176.600 -0.029 0.000 0.969 70 K CA -0.569 55.702 56.287 -0.026 0.000 0.908 70 K CB 0.644 33.130 32.500 -0.023 0.000 1.127 70 K HN 0.321 nan 8.250 nan 0.000 0.437 71 I N 4.364 124.910 120.570 -0.039 0.000 2.493 71 I HA 0.382 4.552 4.170 0.000 0.000 0.298 71 I C -0.689 175.398 176.117 -0.050 0.000 0.998 71 I CA -0.986 60.290 61.300 -0.040 0.000 1.137 71 I CB 1.709 39.682 38.000 -0.046 0.000 1.310 71 I HN 0.517 nan 8.210 nan 0.000 0.445 72 I N 5.622 126.171 120.570 -0.035 0.000 2.389 72 I HA 0.782 4.952 4.170 0.000 0.000 0.288 72 I C -0.593 175.513 176.117 -0.017 0.000 0.999 72 I CA -0.501 60.780 61.300 -0.032 0.000 1.129 72 I CB 1.127 39.118 38.000 -0.014 0.000 1.288 72 I HN 0.596 nan 8.210 nan 0.000 0.444 73 A N 6.612 129.415 122.820 -0.028 0.000 2.258 73 A HA 0.616 4.936 4.320 0.000 0.000 0.316 73 A C -0.255 177.412 177.584 0.139 0.000 1.279 73 A CA -0.577 51.478 52.037 0.030 0.000 0.876 73 A CB 0.101 19.076 19.000 -0.041 0.000 1.170 73 A HN 0.768 nan 8.150 nan 0.000 0.520 74 E N 1.984 122.276 120.200 0.152 0.000 2.354 74 E HA 0.231 4.581 4.350 0.000 0.000 0.269 74 E C 0.013 176.745 176.600 0.220 0.000 1.036 74 E CA -0.442 56.055 56.400 0.161 0.000 0.876 74 E CB 0.991 30.737 29.700 0.076 0.000 1.009 74 E HN 0.718 nan 8.360 nan 0.000 0.416 75 K N 0.788 121.294 120.400 0.178 0.000 2.258 75 K HA 0.214 4.534 4.320 0.000 0.000 0.264 75 K C 0.022 176.535 176.600 -0.146 0.000 1.007 75 K CA -0.415 55.835 56.287 -0.062 0.000 0.941 75 K CB 0.744 33.246 32.500 0.003 0.000 0.966 75 K HN 0.539 nan 8.250 nan 0.000 0.480 76 T N -1.439 112.943 114.554 -0.287 0.000 2.762 76 T HA 0.293 4.643 4.350 0.000 0.000 0.272 76 T C 0.635 175.238 174.700 -0.162 0.000 0.982 76 T CA -1.015 60.978 62.100 -0.179 0.000 1.013 76 T CB 1.069 69.833 68.868 -0.174 0.000 1.309 76 T HN 0.595 nan 8.240 nan 0.000 0.572 77 K N -0.359 119.975 120.400 -0.110 0.000 2.365 77 K HA 0.238 4.558 4.320 0.000 0.000 0.199 77 K C 0.168 176.710 176.600 -0.097 0.000 1.045 77 K CA 0.674 56.911 56.287 -0.084 0.000 0.962 77 K CB -0.342 32.125 32.500 -0.055 0.000 0.759 77 K HN 0.486 nan 8.250 nan 0.000 0.469 78 I N 3.079 123.568 120.570 -0.135 0.000 2.291 78 I HA 0.071 4.241 4.170 0.000 0.000 0.290 78 I C -1.521 174.471 176.117 -0.208 0.000 1.050 78 I CA -2.209 59.013 61.300 -0.130 0.000 1.245 78 I CB 1.371 39.307 38.000 -0.106 0.000 1.405 78 I HN -0.130 nan 8.210 nan 0.000 0.478 79 P HA -0.237 nan 4.420 nan 0.000 0.221 79 P C 0.890 178.120 177.300 -0.117 0.000 1.141 79 P CA 1.217 64.243 63.100 -0.123 0.000 0.794 79 P CB 0.347 32.035 31.700 -0.019 0.000 0.764 80 A N -1.324 121.436 122.820 -0.099 0.000 2.431 80 A HA 0.325 4.645 4.320 0.000 0.000 0.239 80 A C 0.693 178.290 177.584 0.021 0.000 1.230 80 A CA 0.042 52.109 52.037 0.049 0.000 0.928 80 A CB 0.437 19.480 19.000 0.071 0.000 1.006 80 A HN 0.038 nan 8.150 nan 0.000 0.520 81 V N 0.558 120.307 119.914 -0.274 0.000 2.555 81 V HA 0.645 4.765 4.120 0.000 0.000 0.302 81 V C -0.967 174.804 176.094 -0.538 0.000 1.038 81 V CA -0.458 61.728 62.300 -0.189 0.000 0.887 81 V CB 1.226 32.982 31.823 -0.111 0.000 0.991 81 V HN 0.322 nan 8.190 nan 0.000 0.434 82 F N 2.262 122.210 119.950 -0.003 0.000 2.620 82 F HA 0.665 5.190 4.527 -0.004 0.000 0.320 82 F C -0.025 175.770 175.800 -0.008 0.000 1.069 82 F CA -1.007 56.986 58.000 -0.012 0.000 0.953 82 F CB 2.050 41.032 39.000 -0.031 0.000 1.322 82 F HN 0.250 nan 8.300 nan 0.000 0.479 83 K N 3.220 123.716 120.400 0.159 0.000 2.545 83 K HA 0.554 4.874 4.320 0.000 0.000 0.252 83 K C -1.272 175.375 176.600 0.078 0.000 0.948 83 K CA -0.490 55.849 56.287 0.087 0.000 0.827 83 K CB 1.178 33.704 32.500 0.043 0.000 1.128 83 K HN 0.713 nan 8.250 nan 0.000 0.429 84 I N 1.297 121.902 120.570 0.058 0.000 2.342 84 I HA 0.303 4.473 4.170 0.000 0.000 0.291 84 I C -0.512 175.620 176.117 0.026 0.000 1.010 84 I CA -0.783 60.538 61.300 0.035 0.000 1.308 84 I CB 1.000 39.011 38.000 0.019 0.000 1.400 84 I HN 0.537 nan 8.210 nan 0.000 0.488 85 D N 5.624 126.036 120.400 0.020 0.000 2.441 85 D HA 0.465 5.105 4.640 0.000 0.000 0.243 85 D C 0.072 176.379 176.300 0.011 0.000 1.257 85 D CA -0.284 53.725 54.000 0.015 0.000 1.027 85 D CB 0.609 41.416 40.800 0.012 0.000 1.084 85 D HN 0.752 nan 8.370 nan 0.000 0.514 86 A N 1.508 124.335 122.820 0.013 0.000 2.347 86 A HA 0.489 4.809 4.320 0.000 0.000 0.301 86 A C 0.966 178.556 177.584 0.010 0.000 1.163 86 A CA -0.916 51.127 52.037 0.011 0.000 0.860 86 A CB 0.623 19.631 19.000 0.013 0.000 1.367 86 A HN 0.443 nan 8.150 nan 0.000 0.461 87 L N 0.035 121.263 121.223 0.009 0.000 2.197 87 L HA -0.129 4.211 4.340 0.000 0.000 0.215 87 L C 0.294 177.169 176.870 0.009 0.000 1.095 87 L CA 1.844 56.689 54.840 0.008 0.000 0.764 87 L CB -0.684 41.380 42.059 0.008 0.000 0.897 87 L HN 0.664 nan 8.230 nan 0.000 0.436 88 N N -0.645 118.062 118.700 0.012 0.000 3.038 88 N HA 0.243 4.983 4.740 0.000 0.000 0.307 88 N C -1.045 174.474 175.510 0.015 0.000 1.441 88 N CA -0.422 52.636 53.050 0.013 0.000 0.772 88 N CB 0.754 39.249 38.487 0.014 0.000 1.651 88 N HN 0.219 nan 8.380 nan 0.000 0.593 89 E N 0.348 120.557 120.200 0.016 0.000 2.044 89 E HA 0.375 4.725 4.350 0.000 0.000 0.282 89 E C -1.110 175.505 176.600 0.025 0.000 1.031 89 E CA -0.480 55.931 56.400 0.019 0.000 0.824 89 E CB -0.068 29.641 29.700 0.015 0.000 1.076 89 E HN 0.264 nan 8.360 nan 0.000 0.395 90 N N 3.237 121.956 118.700 0.031 0.000 2.417 90 N HA 0.207 4.947 4.740 0.000 0.000 0.274 90 N C -1.203 174.339 175.510 0.052 0.000 0.987 90 N CA -0.702 52.372 53.050 0.040 0.000 0.912 90 N CB 1.537 40.048 38.487 0.040 0.000 1.177 90 N HN 0.338 nan 8.380 nan 0.000 0.490 91 K N 0.730 121.166 120.400 0.060 0.000 2.110 91 K HA 0.607 4.927 4.320 0.000 0.000 0.263 91 K C -0.818 175.848 176.600 0.109 0.000 0.975 91 K CA -0.808 55.524 56.287 0.076 0.000 0.895 91 K CB 1.741 34.276 32.500 0.059 0.000 1.060 91 K HN 0.114 nan 8.250 nan 0.000 0.448 92 V N 4.038 124.040 119.914 0.147 0.000 2.448 92 V HA 0.359 4.479 4.120 0.000 0.000 0.295 92 V C -1.107 175.125 176.094 0.230 0.000 1.025 92 V CA -0.921 61.486 62.300 0.179 0.000 0.859 92 V CB 1.271 33.155 31.823 0.103 0.000 0.988 92 V HN 0.493 nan 8.190 nan 0.000 0.431 93 L N 5.660 127.020 121.223 0.227 0.000 2.356 93 L HA 0.589 4.929 4.340 0.000 0.000 0.277 93 L C -0.260 176.740 176.870 0.218 0.000 0.996 93 L CA -0.427 54.533 54.840 0.199 0.000 0.822 93 L CB 1.988 44.125 42.059 0.129 0.000 1.256 93 L HN 0.345 nan 8.230 nan 0.000 0.413 94 V N 4.592 124.623 119.914 0.196 0.000 2.368 94 V HA 0.137 4.257 4.120 0.000 0.000 0.266 94 V C 0.985 177.139 176.094 0.100 0.000 1.045 94 V CA -0.280 62.108 62.300 0.147 0.000 0.899 94 V CB 1.042 32.936 31.823 0.119 0.000 1.006 94 V HN 0.626 nan 8.190 nan 0.000 0.470 95 L N 2.866 124.145 121.223 0.094 0.000 2.162 95 L HA 0.291 4.631 4.340 0.000 0.000 0.205 95 L C 0.701 177.606 176.870 0.058 0.000 1.086 95 L CA 1.290 56.174 54.840 0.074 0.000 0.778 95 L CB -0.296 41.813 42.059 0.084 0.000 0.928 95 L HN 0.855 nan 8.230 nan 0.000 0.446 96 D N -3.044 117.381 120.400 0.041 0.000 2.766 96 D HA 0.410 5.050 4.640 0.000 0.000 0.244 96 D C -1.099 175.118 176.300 -0.138 0.000 1.198 96 D CA -0.245 53.759 54.000 0.006 0.000 0.739 96 D CB 1.302 42.175 40.800 0.123 0.000 1.379 96 D HN -0.171 nan 8.370 nan 0.000 0.437 97 T N 0.617 114.962 114.554 -0.349 0.000 3.003 97 T HA 0.362 4.712 4.350 0.000 0.000 0.354 97 T C -1.393 172.848 174.700 -0.765 0.000 1.651 97 T CA -0.332 61.330 62.100 -0.730 0.000 1.103 97 T CB 1.008 69.501 68.868 -0.626 0.000 1.450 97 T HN 0.418 nan 8.240 nan 0.000 0.484 98 D N 2.248 122.175 120.400 -0.788 0.000 2.402 98 D HA 0.124 4.765 4.640 0.000 0.000 0.216 98 D C 0.837 177.084 176.300 -0.088 0.000 1.128 98 D CA -0.093 53.714 54.000 -0.320 0.000 0.833 98 D CB -0.305 40.455 40.800 -0.067 0.000 0.971 98 D HN 0.655 nan 8.370 nan 0.000 0.503 99 Y N 0.950 121.254 120.300 0.008 0.000 2.919 99 Y HA -0.465 4.085 4.550 -0.001 0.000 0.489 99 Y C 1.988 177.953 175.900 0.108 0.000 1.116 99 Y CA 2.369 60.546 58.100 0.129 0.000 2.847 99 Y CB -1.586 36.917 38.460 0.072 0.000 0.845 99 Y HN 0.379 nan 8.280 nan 0.000 0.542 100 K N 0.227 120.741 120.400 0.191 0.000 2.211 100 K HA 0.133 4.453 4.320 0.000 0.000 0.201 100 K C 1.521 178.145 176.600 0.040 0.000 1.052 100 K CA 1.510 57.844 56.287 0.079 0.000 0.973 100 K CB 0.019 32.568 32.500 0.083 0.000 0.766 100 K HN 0.374 nan 8.250 nan 0.000 0.466 101 K N -0.375 120.108 120.400 0.138 0.000 2.344 101 K HA 0.119 4.439 4.320 0.000 0.000 0.200 101 K C -0.005 176.848 176.600 0.421 0.000 1.132 101 K CA 0.219 56.636 56.287 0.217 0.000 0.935 101 K CB 0.468 33.132 32.500 0.273 0.000 1.089 101 K HN 0.190 nan 8.250 nan 0.000 0.496 102 Y N -0.876 119.644 120.300 0.367 0.000 2.689 102 Y HA 0.717 5.268 4.550 0.001 0.000 0.333 102 Y C -1.616 174.423 175.900 0.231 0.000 1.190 102 Y CA -1.733 56.629 58.100 0.436 0.000 1.063 102 Y CB 1.334 39.907 38.460 0.188 0.000 1.294 102 Y HN -0.143 nan 8.280 nan 0.000 0.466 103 L N 2.445 123.607 121.223 -0.101 0.000 2.565 103 L HA 0.618 4.958 4.340 0.000 0.000 0.261 103 L C -2.238 174.578 176.870 -0.090 0.000 0.932 103 L CA -0.646 53.957 54.840 -0.395 0.000 0.878 103 L CB 1.849 43.310 42.059 -0.997 0.000 1.333 103 L HN 0.793 nan 8.230 nan 0.000 0.409 104 L N 5.469 126.711 121.223 0.031 0.000 2.313 104 L HA 0.668 5.008 4.340 0.000 0.000 0.283 104 L C -0.805 176.132 176.870 0.111 0.000 1.013 104 L CA -0.603 54.289 54.840 0.088 0.000 0.816 104 L CB 1.474 43.661 42.059 0.213 0.000 1.236 104 L HN 0.573 nan 8.230 nan 0.000 0.419 105 F N 1.132 121.081 119.950 -0.003 0.000 2.626 105 F HA 0.850 5.378 4.527 0.002 0.000 0.311 105 F C -1.032 174.796 175.800 0.046 0.000 1.088 105 F CA -1.184 56.812 58.000 -0.006 0.000 0.949 105 F CB 1.238 40.189 39.000 -0.081 0.000 1.322 105 F HN 0.354 nan 8.300 nan 0.000 0.461 106 c N 3.282 121.987 118.600 0.176 0.000 2.889 106 c HA 0.757 5.327 4.570 0.000 0.000 0.307 106 c C -0.766 173.476 174.090 0.253 0.000 1.251 106 c CA -0.717 55.651 56.329 0.064 0.000 1.593 106 c CB 1.962 44.498 42.510 0.043 0.000 2.104 106 c HN 0.910 nan 8.230 nan 0.000 0.476 107 M N 2.898 122.603 119.600 0.175 0.000 2.181 107 M HA 0.465 4.945 4.480 0.000 0.000 0.323 107 M C -0.739 175.620 176.300 0.098 0.000 1.004 107 M CA 0.217 55.623 55.300 0.176 0.000 0.941 107 M CB 1.188 33.905 32.600 0.194 0.000 1.579 107 M HN 0.942 nan 8.290 nan 0.000 0.427 108 E N 3.257 123.508 120.200 0.085 0.000 2.288 108 E HA 0.358 4.708 4.350 0.000 0.000 0.268 108 E C -1.376 175.253 176.600 0.049 0.000 0.885 108 E CA -0.581 55.853 56.400 0.058 0.000 0.767 108 E CB 1.835 31.567 29.700 0.052 0.000 1.220 108 E HN 0.694 nan 8.360 nan 0.000 0.427 109 N N 1.406 120.129 118.700 0.038 0.000 2.422 109 N HA 0.113 4.853 4.740 0.000 0.000 0.266 109 N C -1.100 174.425 175.510 0.025 0.000 1.007 109 N CA -0.267 52.801 53.050 0.031 0.000 0.941 109 N CB 1.370 39.873 38.487 0.027 0.000 1.115 109 N HN 0.211 nan 8.380 nan 0.000 0.492 110 S N 1.970 117.683 115.700 0.023 0.000 3.870 110 S HA 0.397 4.867 4.470 0.000 0.000 0.198 110 S C 0.096 174.705 174.600 0.014 0.000 1.336 110 S CA -0.192 58.019 58.200 0.018 0.000 1.049 110 S CB -0.895 62.314 63.200 0.016 0.000 1.412 110 S HN 0.720 nan 8.310 nan 0.000 0.448 111 A N 1.739 124.567 122.820 0.014 0.000 2.985 111 A HA 0.941 5.261 4.320 0.000 0.000 0.248 111 A C -0.256 177.334 177.584 0.010 0.000 1.195 111 A CA -0.843 51.201 52.037 0.011 0.000 0.798 111 A CB 1.192 20.199 19.000 0.012 0.000 1.376 111 A HN 0.497 nan 8.150 nan 0.000 0.574 112 E N -1.770 118.435 120.200 0.009 0.000 2.415 112 E HA 0.472 4.822 4.350 0.000 0.000 0.271 112 E C -2.327 174.276 176.600 0.006 0.000 1.094 112 E CA -0.986 55.419 56.400 0.007 0.000 0.881 112 E CB 0.132 29.835 29.700 0.006 0.000 1.581 112 E HN 0.163 nan 8.360 nan 0.000 0.460 113 P HA -0.130 nan 4.420 nan 0.000 0.215 113 P C -0.548 176.756 177.300 0.006 0.000 1.157 113 P CA 1.476 64.579 63.100 0.004 0.000 0.868 113 P CB 0.027 31.728 31.700 0.001 0.000 0.788 114 E N -0.021 120.183 120.200 0.007 0.000 2.331 114 E HA 0.285 4.635 4.350 0.000 0.000 0.243 114 E C -0.776 175.832 176.600 0.013 0.000 0.925 114 E CA -1.008 55.399 56.400 0.011 0.000 0.760 114 E CB 0.642 30.349 29.700 0.012 0.000 1.254 114 E HN 0.096 nan 8.360 nan 0.000 0.419 115 Q N 1.314 121.123 119.800 0.015 0.000 2.539 115 Q HA 0.107 4.447 4.340 0.000 0.000 0.268 115 Q C 0.088 176.101 176.000 0.022 0.000 1.109 115 Q CA -0.339 55.475 55.803 0.018 0.000 0.968 115 Q CB -0.009 28.740 28.738 0.019 0.000 1.309 115 Q HN 0.591 nan 8.270 nan 0.000 0.497 116 S N 0.168 115.882 115.700 0.024 0.000 2.565 116 S HA 0.557 5.027 4.470 0.000 0.000 0.276 116 S C -0.563 174.055 174.600 0.031 0.000 1.326 116 S CA -0.952 57.265 58.200 0.028 0.000 1.045 116 S CB 0.643 63.859 63.200 0.027 0.000 0.918 116 S HN 0.540 nan 8.310 nan 0.000 0.505 117 L N 1.511 122.753 121.223 0.031 0.000 2.431 117 L HA 0.845 5.185 4.340 0.000 0.000 0.266 117 L C -0.850 176.033 176.870 0.023 0.000 0.978 117 L CA -0.519 54.337 54.840 0.027 0.000 0.822 117 L CB 1.675 43.744 42.059 0.017 0.000 1.310 117 L HN 1.088 nan 8.230 nan 0.000 0.409 118 A N 3.719 126.552 122.820 0.021 0.000 2.459 118 A HA 0.806 5.127 4.320 0.000 0.000 0.296 118 A C -1.259 176.303 177.584 -0.037 0.000 1.039 118 A CA -0.458 51.584 52.037 0.008 0.000 0.698 118 A CB 1.059 20.074 19.000 0.024 0.000 1.261 118 A HN 0.738 nan 8.150 nan 0.000 0.405 119 c N 0.805 119.371 118.600 -0.057 0.000 2.779 119 c HA 0.883 5.453 4.570 0.000 0.000 0.314 119 c C -0.240 173.754 174.090 -0.159 0.000 1.231 119 c CA -0.535 55.703 56.329 -0.151 0.000 1.652 119 c CB 1.839 44.361 42.510 0.020 0.000 2.198 119 c HN 0.936 nan 8.230 nan 0.000 0.483 120 Q N -0.227 119.246 119.800 -0.544 0.000 2.456 120 Q HA 0.491 4.831 4.340 0.000 0.000 0.284 120 Q C -1.445 174.119 176.000 -0.727 0.000 1.061 120 Q CA -0.422 55.034 55.803 -0.578 0.000 0.799 120 Q CB 2.399 30.806 28.738 -0.551 0.000 1.445 120 Q HN 0.821 nan 8.270 nan 0.000 0.411 121 C N 3.360 122.110 119.300 -0.916 0.000 2.264 121 C HA 0.577 5.038 4.460 0.000 0.000 0.322 121 C C -0.672 174.205 174.990 -0.189 0.000 1.210 121 C CA -0.374 58.225 59.018 -0.697 0.000 1.539 121 C CB -1.135 25.988 27.740 -1.028 0.000 2.167 121 C HN 0.642 nan 8.230 nan 0.000 0.463 122 L N 6.906 128.118 121.223 -0.018 0.000 2.307 122 L HA 0.767 5.107 4.340 0.000 0.000 0.282 122 L C 0.139 177.284 176.870 0.459 0.000 1.051 122 L CA -0.359 54.597 54.840 0.193 0.000 0.804 122 L CB 1.462 43.522 42.059 0.003 0.000 1.197 122 L HN 0.588 nan 8.230 nan 0.000 0.431 123 V N -0.059 120.228 119.914 0.622 0.000 2.962 123 V HA 0.539 4.659 4.120 0.000 0.000 0.313 123 V C 0.664 177.045 176.094 0.478 0.000 1.099 123 V CA -0.973 61.677 62.300 0.583 0.000 0.971 123 V CB 2.203 34.203 31.823 0.295 0.000 1.028 123 V HN 0.655 nan 8.190 nan 0.000 0.430 124 R N 1.107 121.664 120.500 0.095 0.000 2.115 124 R HA 0.078 4.418 4.340 0.000 0.000 0.226 124 R C 1.058 177.382 176.300 0.040 0.000 1.100 124 R CA 1.442 57.435 56.100 -0.177 0.000 0.980 124 R CB -0.449 29.639 30.300 -0.353 0.000 0.875 124 R HN 1.008 nan 8.270 nan 0.000 0.445 125 T N -1.178 113.342 114.554 -0.056 0.000 2.932 125 T HA 0.384 4.734 4.350 0.000 0.000 0.289 125 T C -2.567 171.756 174.700 -0.628 0.000 1.039 125 T CA -2.192 59.751 62.100 -0.262 0.000 1.024 125 T CB 2.937 71.713 68.868 -0.153 0.000 1.090 125 T HN -0.109 nan 8.240 nan 0.000 0.496 126 P HA 0.272 nan 4.420 nan 0.000 0.232 126 P C -0.660 176.430 177.300 -0.349 0.000 1.738 126 P CA 0.028 62.633 63.100 -0.826 0.000 0.948 126 P CB -0.376 30.941 31.700 -0.638 0.000 1.943 127 E N -0.528 119.521 120.200 -0.252 0.000 2.317 127 E HA 0.335 4.685 4.350 0.000 0.000 0.270 127 E C -0.679 175.880 176.600 -0.069 0.000 0.885 127 E CA -1.284 55.041 56.400 -0.125 0.000 0.760 127 E CB 2.482 32.126 29.700 -0.093 0.000 1.227 127 E HN -0.164 nan 8.360 nan 0.000 0.434 128 V N 2.646 122.536 119.914 -0.040 0.000 2.370 128 V HA -0.000 4.120 4.120 0.000 0.000 0.257 128 V C -0.102 175.988 176.094 -0.007 0.000 1.064 128 V CA 0.011 62.303 62.300 -0.012 0.000 0.975 128 V CB 0.253 32.071 31.823 -0.009 0.000 1.067 128 V HN 0.577 nan 8.190 nan 0.000 0.485 129 D N 4.235 124.638 120.400 0.005 0.000 2.365 129 D HA 0.071 4.711 4.640 0.000 0.000 0.237 129 D C 0.803 177.098 176.300 -0.008 0.000 1.190 129 D CA -0.214 53.790 54.000 0.006 0.000 0.867 129 D CB 1.257 42.077 40.800 0.033 0.000 1.050 129 D HN 0.464 nan 8.370 nan 0.000 0.491 130 D N 2.914 123.306 120.400 -0.013 0.000 2.097 130 D HA -0.181 4.459 4.640 0.000 0.000 0.195 130 D C 1.452 177.730 176.300 -0.037 0.000 0.989 130 D CA 0.889 54.879 54.000 -0.017 0.000 0.827 130 D CB 0.237 41.029 40.800 -0.014 0.000 0.966 130 D HN 0.677 nan 8.370 nan 0.000 0.456 131 E N 0.614 120.782 120.200 -0.054 0.000 2.051 131 E HA -0.173 4.177 4.350 0.000 0.000 0.192 131 E C 2.031 178.522 176.600 -0.182 0.000 0.991 131 E CA 1.079 57.424 56.400 -0.093 0.000 0.799 131 E CB 0.008 29.659 29.700 -0.083 0.000 0.748 131 E HN 0.141 nan 8.360 nan 0.000 0.449 132 A N 1.140 123.818 122.820 -0.238 0.000 1.908 132 A HA -0.187 4.133 4.320 0.000 0.000 0.218 132 A C 2.226 179.720 177.584 -0.151 0.000 1.181 132 A CA 1.360 53.163 52.037 -0.390 0.000 0.627 132 A CB -0.736 18.141 19.000 -0.205 0.000 0.818 132 A HN 0.341 nan 8.150 nan 0.000 0.445 133 L N -0.957 120.242 121.223 -0.041 0.000 2.141 133 L HA -0.146 4.194 4.340 0.000 0.000 0.209 133 L C 2.739 179.652 176.870 0.071 0.000 1.094 133 L CA 1.202 56.083 54.840 0.069 0.000 0.763 133 L CB -0.448 41.644 42.059 0.055 0.000 0.908 133 L HN 0.434 nan 8.230 nan 0.000 0.437 134 E N 0.992 121.188 120.200 -0.007 0.000 2.031 134 E HA -0.230 4.120 4.350 0.000 0.000 0.193 134 E C 2.116 178.705 176.600 -0.020 0.000 0.994 134 E CA 1.460 57.849 56.400 -0.019 0.000 0.800 134 E CB 0.080 29.756 29.700 -0.041 0.000 0.752 134 E HN 0.413 nan 8.360 nan 0.000 0.447 135 K N -0.386 119.982 120.400 -0.052 0.000 2.097 135 K HA -0.152 4.168 4.320 0.000 0.000 0.206 135 K C 2.125 178.755 176.600 0.049 0.000 1.049 135 K CA 1.157 57.422 56.287 -0.037 0.000 0.933 135 K CB -0.333 32.087 32.500 -0.134 0.000 0.717 135 K HN 0.070 nan 8.250 nan 0.000 0.442 136 F N 2.759 122.658 119.950 -0.086 0.000 2.134 136 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 136 F C 1.663 177.432 175.800 -0.051 0.000 1.097 136 F CA 1.490 59.458 58.000 -0.054 0.000 1.264 136 F CB -0.189 38.784 39.000 -0.045 0.000 1.001 136 F HN 0.023 nan 8.300 nan 0.000 0.479 137 D N 0.330 120.681 120.400 -0.081 0.000 2.097 137 D HA -0.153 4.487 4.640 0.000 0.000 0.195 137 D C 2.203 178.403 176.300 -0.167 0.000 0.989 137 D CA 1.095 54.990 54.000 -0.176 0.000 0.827 137 D CB -0.162 40.594 40.800 -0.073 0.000 0.966 137 D HN 0.188 nan 8.370 nan 0.000 0.456 138 K N 1.198 121.540 120.400 -0.097 0.000 2.009 138 K HA -0.079 4.241 4.320 0.000 0.000 0.210 138 K C 2.133 178.675 176.600 -0.098 0.000 1.049 138 K CA 1.091 57.331 56.287 -0.079 0.000 0.929 138 K CB -0.933 31.541 32.500 -0.043 0.000 0.714 138 K HN 0.078 nan 8.250 nan 0.000 0.440 139 A N 0.924 123.687 122.820 -0.096 0.000 2.024 139 A HA -0.147 4.173 4.320 0.000 0.000 0.220 139 A C 2.091 179.576 177.584 -0.165 0.000 1.164 139 A CA 1.303 53.283 52.037 -0.094 0.000 0.643 139 A CB -0.375 18.599 19.000 -0.043 0.000 0.806 139 A HN 0.137 nan 8.150 nan 0.000 0.451 140 L N -0.579 120.480 121.223 -0.272 0.000 2.341 140 L HA 0.009 4.349 4.340 0.000 0.000 0.214 140 L C 2.122 178.872 176.870 -0.199 0.000 1.115 140 L CA 1.368 56.026 54.840 -0.303 0.000 0.820 140 L CB -0.574 41.199 42.059 -0.476 0.000 0.944 140 L HN 0.338 nan 8.230 nan 0.000 0.452 141 K N -0.158 120.148 120.400 -0.156 0.000 2.077 141 K HA -0.203 4.117 4.320 0.000 0.000 0.213 141 K C 1.734 178.277 176.600 -0.096 0.000 1.051 141 K CA 1.795 58.014 56.287 -0.114 0.000 0.929 141 K CB -0.392 32.057 32.500 -0.085 0.000 0.715 141 K HN 0.320 nan 8.250 nan 0.000 0.451 142 A N 0.922 123.692 122.820 -0.084 0.000 2.259 142 A HA 0.144 4.464 4.320 0.000 0.000 0.208 142 A C 0.495 178.039 177.584 -0.067 0.000 1.201 142 A CA 0.176 52.175 52.037 -0.064 0.000 0.824 142 A CB -0.238 18.735 19.000 -0.046 0.000 0.838 142 A HN 0.086 nan 8.150 nan 0.000 0.485 143 L N 0.060 121.228 121.223 -0.093 0.000 2.330 143 L HA 0.387 4.727 4.340 0.000 0.000 0.271 143 L C -2.090 174.716 176.870 -0.106 0.000 1.013 143 L CA -2.200 52.588 54.840 -0.087 0.000 0.816 143 L CB 1.808 43.807 42.059 -0.100 0.000 1.287 143 L HN -0.013 nan 8.230 nan 0.000 0.435 144 P HA 0.132 nan 4.420 nan 0.000 0.230 144 P C -0.778 176.424 177.300 -0.163 0.000 1.791 144 P CA -0.202 62.849 63.100 -0.082 0.000 1.020 144 P CB 0.218 31.941 31.700 0.038 0.000 1.977 145 M N 1.319 120.747 119.600 -0.286 0.000 2.274 145 M HA 0.217 4.697 4.480 0.000 0.000 0.344 145 M C 0.790 176.751 176.300 -0.566 0.000 1.161 145 M CA -0.267 54.871 55.300 -0.270 0.000 1.126 145 M CB 0.188 32.671 32.600 -0.195 0.000 1.522 145 M HN 0.241 nan 8.290 nan 0.000 0.461 146 H N 0.421 119.475 119.070 -0.027 0.000 3.398 146 H HA 0.531 5.087 4.556 -0.000 0.000 0.260 146 H C -0.649 174.669 175.328 -0.017 0.000 1.189 146 H CA -0.061 55.974 56.048 -0.021 0.000 1.145 146 H CB 1.419 31.171 29.762 -0.016 0.000 1.599 146 H HN 0.548 nan 8.280 nan 0.000 0.615 147 I N 0.856 121.449 120.570 0.037 0.000 2.644 147 I HA 0.474 4.644 4.170 0.000 0.000 0.291 147 I C -1.612 174.510 176.117 0.009 0.000 1.180 147 I CA -1.135 60.181 61.300 0.026 0.000 1.040 147 I CB 1.606 39.631 38.000 0.042 0.000 1.255 147 I HN -0.026 nan 8.210 nan 0.000 0.422 148 R N 7.350 127.853 120.500 0.005 0.000 2.514 148 R HA 0.704 5.044 4.340 0.000 0.000 0.296 148 R C -2.378 173.927 176.300 0.008 0.000 1.012 148 R CA -0.376 55.738 56.100 0.024 0.000 0.897 148 R CB 1.402 31.703 30.300 0.002 0.000 1.184 148 R HN 0.653 nan 8.270 nan 0.000 0.440 149 L N 2.030 123.265 121.223 0.019 0.000 2.333 149 L HA 0.706 5.046 4.340 0.000 0.000 0.269 149 L C -0.300 176.480 176.870 -0.151 0.000 1.010 149 L CA -1.057 53.720 54.840 -0.104 0.000 0.818 149 L CB 2.401 44.396 42.059 -0.107 0.000 1.306 149 L HN 0.617 nan 8.230 nan 0.000 0.430 150 S N 0.477 115.949 115.700 -0.380 0.000 2.549 150 S HA 0.770 5.241 4.470 0.000 0.000 0.280 150 S C -1.292 172.962 174.600 -0.577 0.000 1.109 150 S CA -0.427 57.600 58.200 -0.287 0.000 0.905 150 S CB 1.179 64.315 63.200 -0.107 0.000 1.081 150 S HN 0.298 nan 8.310 nan 0.000 0.477 151 F N 2.878 122.862 119.950 0.057 0.000 2.546 151 F HA 0.479 5.007 4.527 0.001 0.000 0.320 151 F C 0.775 176.553 175.800 -0.037 0.000 1.076 151 F CA -0.965 57.044 58.000 0.014 0.000 0.928 151 F CB 1.436 40.433 39.000 -0.004 0.000 1.189 151 F HN 0.617 nan 8.300 nan 0.000 0.465 152 N N 1.645 120.415 118.700 0.116 0.000 2.476 152 N HA 0.333 5.073 4.740 0.000 0.000 0.275 152 N C -2.462 173.047 175.510 -0.000 0.000 1.190 152 N CA -1.654 51.417 53.050 0.035 0.000 0.977 152 N CB 1.651 40.147 38.487 0.015 0.000 1.200 152 N HN 0.154 nan 8.380 nan 0.000 0.515 153 P HA -0.136 nan 4.420 nan 0.000 0.216 153 P C 1.121 178.386 177.300 -0.058 0.000 1.150 153 P CA 1.728 64.787 63.100 -0.068 0.000 0.843 153 P CB 0.032 31.693 31.700 -0.065 0.000 0.787 154 T N -1.062 113.472 114.554 -0.033 0.000 2.821 154 T HA -0.154 4.196 4.350 0.000 0.000 0.267 154 T C 1.821 176.505 174.700 -0.027 0.000 1.046 154 T CA 1.237 63.323 62.100 -0.022 0.000 1.139 154 T CB -0.538 68.325 68.868 -0.009 0.000 0.871 154 T HN 0.289 nan 8.240 nan 0.000 0.454 155 Q N 0.242 120.024 119.800 -0.031 0.000 2.123 155 Q HA 0.114 4.454 4.340 0.000 0.000 0.199 155 Q C 2.271 178.131 176.000 -0.233 0.000 0.966 155 Q CA 0.850 56.618 55.803 -0.059 0.000 0.845 155 Q CB -0.281 28.494 28.738 0.061 0.000 0.907 155 Q HN 0.455 nan 8.270 nan 0.000 0.439 156 L N 0.657 121.729 121.223 -0.253 0.000 2.265 156 L HA -0.163 4.177 4.340 0.000 0.000 0.215 156 L C 1.852 178.758 176.870 0.060 0.000 1.117 156 L CA 0.721 55.421 54.840 -0.233 0.000 0.782 156 L CB -0.117 41.892 42.059 -0.084 0.000 0.914 156 L HN 0.154 nan 8.230 nan 0.000 0.441 157 E N -0.192 120.028 120.200 0.033 0.000 2.479 157 E HA 0.070 4.420 4.350 0.000 0.000 0.193 157 E C 0.062 176.690 176.600 0.047 0.000 1.049 157 E CA 0.230 56.682 56.400 0.086 0.000 0.870 157 E CB 0.348 30.078 29.700 0.050 0.000 0.944 157 E HN 0.422 nan 8.360 nan 0.000 0.492 158 E N 0.534 120.744 120.200 0.015 0.000 2.222 158 E HA 0.196 4.546 4.350 0.000 0.000 0.272 158 E C -0.328 176.277 176.600 0.008 0.000 0.982 158 E CA -0.417 55.991 56.400 0.012 0.000 0.842 158 E CB 1.170 30.872 29.700 0.003 0.000 1.144 158 E HN -0.069 nan 8.360 nan 0.000 0.397 159 Q N 0.488 120.293 119.800 0.007 0.000 2.392 159 Q HA 0.069 4.409 4.340 0.000 0.000 0.262 159 Q C -0.060 175.885 176.000 -0.091 0.000 1.003 159 Q CA -0.016 55.777 55.803 -0.016 0.000 0.888 159 Q CB 0.574 29.330 28.738 0.029 0.000 1.260 159 Q HN 0.759 nan 8.270 nan 0.000 0.435 160 c N 2.568 120.995 118.600 -0.289 0.000 4.233 160 c HA -0.166 4.404 4.570 0.000 0.000 0.292 160 c C 0.101 173.630 174.090 -0.934 0.000 1.469 160 c CA 0.548 56.459 56.329 -0.698 0.000 2.013 160 c CB -2.704 39.868 42.510 0.103 0.000 1.282 160 c HN 1.035 nan 8.230 nan 0.000 0.796 161 H N -2.519 116.067 119.070 -0.807 0.000 2.741 161 H HA -0.172 4.385 4.556 0.001 0.000 0.305 161 H C 0.598 175.794 175.328 -0.221 0.000 1.169 161 H CA 1.755 57.488 56.048 -0.525 0.000 1.144 161 H CB -1.648 27.611 29.762 -0.838 0.000 1.397 161 H HN 0.907 nan 8.280 nan 0.000 0.409 162 I N 0.000 120.532 120.570 -0.063 0.000 2.984 162 I HA 0.000 4.170 4.170 0.000 0.000 0.288 162 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 162 I CB 0.000 38.000 38.000 0.000 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494