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 3d8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.778 122.988 120.200 0.016 0.000 2.166 2 E HA 0.065 4.416 4.350 0.003 0.000 0.279 2 E C -0.230 176.382 176.600 0.020 0.000 1.095 2 E CA -0.278 56.133 56.400 0.018 0.000 0.888 2 E CB 0.663 30.374 29.700 0.019 0.000 1.041 2 E HN 0.517 nan 8.360 nan 0.000 0.414 3 T N 1.438 116.003 114.554 0.019 0.000 2.802 3 T HA 0.214 4.566 4.350 0.003 0.000 0.305 3 T C 1.307 176.018 174.700 0.019 0.000 1.053 3 T CA -0.142 61.968 62.100 0.016 0.000 1.058 3 T CB 1.514 70.389 68.868 0.012 0.000 0.988 3 T HN 0.481 nan 8.240 nan 0.000 0.539 4 A N 1.561 124.384 122.820 0.005 0.000 1.902 4 A HA 0.146 4.468 4.320 0.003 0.000 0.217 4 A C 2.685 180.271 177.584 0.004 0.000 1.181 4 A CA 1.881 53.911 52.037 -0.012 0.000 0.623 4 A CB -1.568 17.395 19.000 -0.062 0.000 0.818 4 A HN 1.265 nan 8.150 nan 0.000 0.443 5 A N -0.030 122.786 122.820 -0.006 0.000 1.883 5 A HA 0.099 4.421 4.320 0.003 0.000 0.217 5 A C 2.542 180.185 177.584 0.098 0.000 1.186 5 A CA 2.341 54.389 52.037 0.019 0.000 0.624 5 A CB -1.145 17.847 19.000 -0.013 0.000 0.822 5 A HN 1.133 nan 8.150 nan 0.000 0.444 6 A N -0.325 122.534 122.820 0.066 0.000 1.908 6 A HA -0.212 4.109 4.320 0.003 0.000 0.218 6 A C 2.150 179.779 177.584 0.074 0.000 1.181 6 A CA 2.170 54.246 52.037 0.067 0.000 0.627 6 A CB -0.484 18.539 19.000 0.039 0.000 0.818 6 A HN 0.585 nan 8.150 nan 0.000 0.445 7 K N -1.602 118.841 120.400 0.071 0.000 2.097 7 K HA -0.146 4.175 4.320 0.003 0.000 0.205 7 K C 1.792 178.440 176.600 0.080 0.000 1.050 7 K CA 1.523 57.843 56.287 0.055 0.000 0.938 7 K CB -0.331 32.202 32.500 0.055 0.000 0.718 7 K HN 0.410 nan 8.250 nan 0.000 0.442 8 F N 2.236 122.199 119.950 0.022 0.000 2.126 8 F HA -0.183 4.344 4.527 0.001 0.000 0.299 8 F C 1.806 177.658 175.800 0.086 0.000 1.096 8 F CA 1.766 59.827 58.000 0.102 0.000 1.255 8 F CB 0.024 39.063 39.000 0.065 0.000 0.997 8 F HN 0.136 nan 8.300 nan 0.000 0.479 9 E N -0.113 120.205 120.200 0.196 0.000 2.077 9 E HA -0.259 4.093 4.350 0.003 0.000 0.193 9 E C 2.330 178.922 176.600 -0.013 0.000 0.989 9 E CA 1.184 57.645 56.400 0.102 0.000 0.800 9 E CB -0.313 29.470 29.700 0.137 0.000 0.746 9 E HN 0.411 nan 8.360 nan 0.000 0.452 10 R N 1.025 121.512 120.500 -0.021 0.000 2.081 10 R HA -0.162 4.179 4.340 0.003 0.000 0.235 10 R C 2.139 178.380 176.300 -0.098 0.000 1.131 10 R CA 1.540 57.620 56.100 -0.035 0.000 0.960 10 R CB 0.069 30.352 30.300 -0.028 0.000 0.856 10 R HN 0.183 nan 8.270 nan 0.000 0.436 11 Q N -1.551 118.074 119.800 -0.292 0.000 2.269 11 Q HA -0.065 4.276 4.340 0.003 0.000 0.201 11 Q C 0.920 176.295 176.000 -1.042 0.000 0.946 11 Q CA 0.824 56.240 55.803 -0.644 0.000 0.877 11 Q CB 0.472 28.694 28.738 -0.860 0.000 0.963 11 Q HN 0.579 nan 8.270 nan 0.000 0.472 12 H N -2.163 116.578 119.070 -0.549 0.000 3.440 12 H HA 0.244 4.801 4.556 0.002 0.000 0.259 12 H C 0.018 175.131 175.328 -0.359 0.000 1.120 12 H CA -0.016 55.590 56.048 -0.736 0.000 1.191 12 H CB 0.946 30.033 29.762 -1.125 0.000 1.537 12 H HN 0.083 nan 8.280 nan 0.000 0.547 13 M N 1.446 121.015 119.600 -0.052 0.000 2.180 13 M HA 0.214 4.696 4.480 0.003 0.000 0.350 13 M C -0.510 175.886 176.300 0.160 0.000 1.125 13 M CA -0.218 55.129 55.300 0.077 0.000 1.031 13 M CB 1.414 34.069 32.600 0.091 0.000 1.623 13 M HN -0.010 nan 8.290 nan 0.000 0.451 14 D N 1.022 121.507 120.400 0.142 0.000 2.621 14 D HA 0.303 4.945 4.640 0.003 0.000 0.274 14 D C 0.126 176.555 176.300 0.215 0.000 1.215 14 D CA -0.013 54.076 54.000 0.149 0.000 0.810 14 D CB 0.744 41.635 40.800 0.152 0.000 1.248 14 D HN 0.422 nan 8.370 nan 0.000 0.517 15 S N -0.531 115.255 115.700 0.142 0.000 2.481 15 S HA -0.071 4.400 4.470 0.003 0.000 0.231 15 S C 1.848 176.512 174.600 0.107 0.000 0.996 15 S CA 0.333 58.612 58.200 0.131 0.000 0.942 15 S CB 0.184 63.440 63.200 0.094 0.000 0.768 15 S HN 0.369 nan 8.310 nan 0.000 0.520 16 S N 0.684 116.438 115.700 0.091 0.000 2.423 16 S HA -0.002 4.469 4.470 0.003 0.000 0.231 16 S C 1.050 175.669 174.600 0.032 0.000 1.014 16 S CA 0.730 58.960 58.200 0.050 0.000 0.965 16 S CB -0.020 63.197 63.200 0.029 0.000 0.785 16 S HN 0.509 nan 8.310 nan 0.000 0.495 17 T N 0.419 114.998 114.554 0.042 0.000 2.856 17 T HA 0.329 4.680 4.350 0.003 0.000 0.283 17 T C 0.786 175.393 174.700 -0.155 0.000 1.008 17 T CA -0.627 61.433 62.100 -0.067 0.000 0.997 17 T CB 1.485 70.289 68.868 -0.108 0.000 0.992 17 T HN 0.018 nan 8.240 nan 0.000 0.454 18 S N 2.757 118.364 115.700 -0.155 0.000 2.481 18 S HA 0.329 4.801 4.470 0.003 0.000 0.231 18 S C 0.863 175.282 174.600 -0.301 0.000 0.996 18 S CA 0.530 58.649 58.200 -0.135 0.000 0.942 18 S CB -0.301 62.851 63.200 -0.079 0.000 0.768 18 S HN 1.483 nan 8.310 nan 0.000 0.520 19 A N -0.043 122.442 122.820 -0.558 0.000 3.309 19 A HA 0.181 4.502 4.320 0.003 0.000 0.255 19 A C 0.522 177.929 177.584 -0.295 0.000 1.253 19 A CA 0.212 51.883 52.037 -0.610 0.000 0.735 19 A CB -1.528 17.198 19.000 -0.456 0.000 1.083 19 A HN 0.747 nan 8.150 nan 0.000 0.378 20 A N 1.049 123.722 122.820 -0.245 0.000 2.430 20 A HA 0.579 4.900 4.320 0.003 0.000 0.243 20 A C 1.003 178.506 177.584 -0.135 0.000 1.254 20 A CA 0.909 52.861 52.037 -0.142 0.000 0.914 20 A CB -0.307 18.638 19.000 -0.092 0.000 0.998 20 A HN 1.995 nan 8.150 nan 0.000 0.515 21 S N 2.463 118.020 115.700 -0.238 0.000 3.897 21 S HA 0.072 4.543 4.470 0.003 0.000 0.466 21 S C 0.888 175.447 174.600 -0.067 0.000 1.095 21 S CA 0.500 58.557 58.200 -0.239 0.000 1.179 21 S CB -0.599 62.183 63.200 -0.697 0.000 0.777 21 S HN 0.865 nan 8.310 nan 0.000 0.521 22 S N 2.907 118.633 115.700 0.042 0.000 2.606 22 S HA 0.183 4.655 4.470 0.003 0.000 0.257 22 S C 1.642 176.287 174.600 0.075 0.000 1.327 22 S CA -0.324 57.903 58.200 0.045 0.000 0.984 22 S CB 0.490 63.718 63.200 0.047 0.000 0.941 22 S HN 0.915 nan 8.310 nan 0.000 0.576 23 S N 0.943 116.677 115.700 0.056 0.000 2.440 23 S HA -0.182 4.289 4.470 0.003 0.000 0.240 23 S C 1.274 175.928 174.600 0.089 0.000 1.014 23 S CA 1.154 59.395 58.200 0.067 0.000 0.980 23 S CB -0.824 62.403 63.200 0.045 0.000 0.775 23 S HN 0.732 nan 8.310 nan 0.000 0.499 24 N N 0.499 119.249 118.700 0.083 0.000 2.409 24 N HA 0.019 4.760 4.740 0.003 0.000 0.179 24 N C 1.194 176.754 175.510 0.083 0.000 1.032 24 N CA 0.834 53.925 53.050 0.069 0.000 0.898 24 N CB -0.561 37.947 38.487 0.036 0.000 0.971 24 N HN 0.636 nan 8.380 nan 0.000 0.441 25 Y N 1.479 121.771 120.300 -0.014 0.000 2.081 25 Y HA -0.341 4.210 4.550 0.002 0.000 0.280 25 Y C 2.433 178.298 175.900 -0.059 0.000 1.163 25 Y CA 1.718 59.790 58.100 -0.047 0.000 1.135 25 Y CB -0.516 37.921 38.460 -0.039 0.000 0.970 25 Y HN 0.038 nan 8.280 nan 0.000 0.498 26 c N 0.780 119.485 118.600 0.175 0.000 2.440 26 c HA -0.167 4.404 4.570 0.003 0.000 0.278 26 c C 2.473 176.533 174.090 -0.049 0.000 1.295 26 c CA 1.185 57.547 56.329 0.055 0.000 1.738 26 c CB -1.392 41.223 42.510 0.176 0.000 1.987 26 c HN 0.642 nan 8.230 nan 0.000 0.492 27 N N 0.846 119.593 118.700 0.077 0.000 2.120 27 N HA -0.141 4.600 4.740 0.003 0.000 0.188 27 N C 1.793 177.293 175.510 -0.016 0.000 1.024 27 N CA 1.376 54.491 53.050 0.109 0.000 0.852 27 N CB -0.497 38.052 38.487 0.103 0.000 1.003 27 N HN 0.667 nan 8.380 nan 0.000 0.424 28 Q N -0.388 119.350 119.800 -0.104 0.000 2.020 28 Q HA 0.069 4.411 4.340 0.003 0.000 0.198 28 Q C 1.970 177.816 176.000 -0.257 0.000 0.974 28 Q CA 0.905 56.608 55.803 -0.167 0.000 0.829 28 Q CB -0.024 28.601 28.738 -0.190 0.000 0.894 28 Q HN 0.269 nan 8.270 nan 0.000 0.433 29 M N -0.140 119.196 119.600 -0.441 0.000 2.132 29 M HA -0.079 4.402 4.480 0.003 0.000 0.263 29 M C 2.115 178.250 176.300 -0.275 0.000 1.065 29 M CA 1.249 56.210 55.300 -0.565 0.000 1.122 29 M CB -0.581 31.316 32.600 -1.172 0.000 1.365 29 M HN 0.312 nan 8.290 nan 0.000 0.411 30 M N -0.070 119.406 119.600 -0.205 0.000 2.149 30 M HA -0.201 4.280 4.480 0.003 0.000 0.261 30 M C 2.079 178.337 176.300 -0.069 0.000 1.064 30 M CA 1.535 56.742 55.300 -0.154 0.000 1.102 30 M CB -1.299 31.015 32.600 -0.477 0.000 1.369 30 M HN 0.281 nan 8.290 nan 0.000 0.408 31 K N 0.523 120.886 120.400 -0.061 0.000 2.001 31 K HA -0.122 4.200 4.320 0.003 0.000 0.208 31 K C 2.101 178.673 176.600 -0.047 0.000 1.048 31 K CA 1.933 58.204 56.287 -0.028 0.000 0.932 31 K CB 0.009 32.495 32.500 -0.024 0.000 0.715 31 K HN 0.358 nan 8.250 nan 0.000 0.437 32 S N 0.258 115.906 115.700 -0.087 0.000 2.423 32 S HA -0.007 4.464 4.470 0.003 0.000 0.231 32 S C 1.590 176.150 174.600 -0.066 0.000 1.014 32 S CA 0.364 58.513 58.200 -0.085 0.000 0.965 32 S CB -0.092 63.034 63.200 -0.123 0.000 0.785 32 S HN 0.227 nan 8.310 nan 0.000 0.495 33 R N 1.755 122.220 120.500 -0.058 0.000 2.320 33 R HA 0.265 4.606 4.340 0.003 0.000 0.211 33 R C -0.045 176.245 176.300 -0.017 0.000 0.931 33 R CA -0.041 56.047 56.100 -0.021 0.000 1.071 33 R CB -1.151 29.178 30.300 0.047 0.000 1.025 33 R HN 0.472 nan 8.270 nan 0.000 0.495 34 N N 0.724 119.415 118.700 -0.015 0.000 2.754 34 N HA -0.177 4.564 4.740 0.003 0.000 0.248 34 N C 0.209 175.724 175.510 0.008 0.000 1.093 34 N CA 0.526 53.576 53.050 0.001 0.000 0.699 34 N CB -1.332 37.156 38.487 0.001 0.000 1.016 34 N HN 0.285 nan 8.380 nan 0.000 0.552 35 L N -0.366 120.859 121.223 0.004 0.000 2.607 35 L HA 0.095 4.437 4.340 0.003 0.000 0.228 35 L C 1.641 178.554 176.870 0.072 0.000 1.123 35 L CA 1.047 55.889 54.840 0.004 0.000 0.890 35 L CB 0.131 42.157 42.059 -0.056 0.000 1.103 35 L HN 0.238 nan 8.230 nan 0.000 0.468 36 T N -5.254 109.363 114.554 0.105 0.000 3.252 36 T HA 0.123 4.474 4.350 0.003 0.000 0.286 36 T C 1.200 176.042 174.700 0.237 0.000 1.013 36 T CA -0.408 61.807 62.100 0.193 0.000 0.914 36 T CB 0.467 69.445 68.868 0.183 0.000 1.131 36 T HN 0.060 nan 8.240 nan 0.000 0.529 37 K N 1.284 121.787 120.400 0.172 0.000 2.021 37 K HA -0.009 4.313 4.320 0.003 0.000 0.205 37 K C 1.098 177.839 176.600 0.234 0.000 1.047 37 K CA 1.430 57.819 56.287 0.169 0.000 0.943 37 K CB 0.164 32.716 32.500 0.086 0.000 0.725 37 K HN 0.214 nan 8.250 nan 0.000 0.439 38 D N 0.079 120.547 120.400 0.114 0.000 2.355 38 D HA 0.022 4.664 4.640 0.003 0.000 0.206 38 D C 0.363 176.499 176.300 -0.273 0.000 1.010 38 D CA 0.393 54.380 54.000 -0.022 0.000 0.875 38 D CB 0.603 41.385 40.800 -0.030 0.000 0.966 38 D HN 0.306 nan 8.370 nan 0.000 0.512 39 R N -1.389 119.020 120.500 -0.153 0.000 2.756 39 R HA 0.459 4.801 4.340 0.003 0.000 0.273 39 R C -1.438 174.936 176.300 0.123 0.000 1.030 39 R CA -0.769 55.176 56.100 -0.258 0.000 0.887 39 R CB 0.424 30.613 30.300 -0.185 0.000 1.274 39 R HN -0.197 nan 8.270 nan 0.000 0.461 40 c N 1.631 120.330 118.600 0.166 0.000 2.349 40 c HA 0.307 4.878 4.570 0.003 0.000 0.348 40 c C 0.343 174.539 174.090 0.177 0.000 1.223 40 c CA -0.342 56.122 56.329 0.225 0.000 1.746 40 c CB -0.344 42.251 42.510 0.141 0.000 2.360 40 c HN 0.645 nan 8.230 nan 0.000 0.533 41 K N 4.671 125.196 120.400 0.209 0.000 2.436 41 K HA 0.061 4.382 4.320 0.003 0.000 0.282 41 K C -1.497 175.239 176.600 0.226 0.000 1.044 41 K CA -0.750 55.624 56.287 0.144 0.000 1.028 41 K CB 0.754 33.294 32.500 0.067 0.000 0.919 41 K HN 0.370 nan 8.250 nan 0.000 0.474 42 P HA -0.163 nan 4.420 nan 0.000 0.215 42 P C -0.283 177.126 177.300 0.181 0.000 1.157 42 P CA 0.772 63.957 63.100 0.142 0.000 0.863 42 P CB 0.107 31.851 31.700 0.073 0.000 0.787 43 V N -3.599 116.387 119.914 0.120 0.000 2.733 43 V HA 0.767 4.889 4.120 0.003 0.000 0.306 43 V C -1.318 174.780 176.094 0.007 0.000 1.084 43 V CA -1.072 61.278 62.300 0.083 0.000 0.905 43 V CB 1.861 33.725 31.823 0.067 0.000 1.010 43 V HN -0.073 nan 8.190 nan 0.000 0.424 44 N N 1.832 120.489 118.700 -0.072 0.000 2.371 44 N HA 0.685 5.427 4.740 0.003 0.000 0.280 44 N C -1.095 174.202 175.510 -0.354 0.000 1.084 44 N CA -0.150 52.763 53.050 -0.229 0.000 0.892 44 N CB 2.729 40.997 38.487 -0.365 0.000 1.653 44 N HN 0.896 nan 8.380 nan 0.000 0.480 45 T N 2.582 116.827 114.554 -0.516 0.000 2.823 45 T HA 0.517 4.869 4.350 0.003 0.000 0.279 45 T C -0.970 173.265 174.700 -0.775 0.000 0.998 45 T CA -0.152 61.563 62.100 -0.642 0.000 0.994 45 T CB 0.243 68.491 68.868 -1.034 0.000 0.960 45 T HN 0.247 nan 8.240 nan 0.000 0.448 46 F N 1.661 121.428 119.950 -0.305 0.000 2.436 46 F HA 0.540 5.068 4.527 0.003 0.000 0.340 46 F C 0.078 175.598 175.800 -0.466 0.000 1.113 46 F CA -1.023 56.789 58.000 -0.313 0.000 1.022 46 F CB 1.389 40.295 39.000 -0.156 0.000 1.128 46 F HN 0.175 nan 8.300 nan 0.000 0.466 47 V N 3.614 123.414 119.914 -0.190 0.000 2.394 47 V HA 0.222 4.343 4.120 0.003 0.000 0.282 47 V C -0.151 175.830 176.094 -0.189 0.000 1.031 47 V CA -0.802 61.402 62.300 -0.160 0.000 0.881 47 V CB 0.830 32.688 31.823 0.058 0.000 0.982 47 V HN 0.622 nan 8.190 nan 0.000 0.451 48 H N 4.298 123.417 119.070 0.082 0.000 2.508 48 H HA 0.531 5.089 4.556 0.003 0.000 0.224 48 H C -0.278 175.082 175.328 0.053 0.000 1.723 48 H CA -0.250 55.832 56.048 0.057 0.000 1.251 48 H CB 0.365 30.134 29.762 0.012 0.000 1.627 48 H HN 0.642 nan 8.280 nan 0.000 0.543 49 E N 0.695 120.978 120.200 0.140 0.000 2.446 49 E HA 0.189 4.540 4.350 0.003 0.000 0.276 49 E C -0.112 176.548 176.600 0.100 0.000 0.969 49 E CA -0.791 55.675 56.400 0.109 0.000 0.800 49 E CB 1.958 31.716 29.700 0.097 0.000 1.341 49 E HN 0.386 nan 8.360 nan 0.000 0.460 50 S N 0.178 115.927 115.700 0.082 0.000 2.573 50 S HA -0.010 4.462 4.470 0.003 0.000 0.277 50 S C 1.214 175.864 174.600 0.083 0.000 1.346 50 S CA -0.442 57.802 58.200 0.073 0.000 1.034 50 S CB 0.492 63.726 63.200 0.056 0.000 0.879 50 S HN 0.553 nan 8.310 nan 0.000 0.528 51 L N 2.920 124.192 121.223 0.082 0.000 2.079 51 L HA 0.010 4.352 4.340 0.003 0.000 0.210 51 L C 2.583 179.491 176.870 0.063 0.000 1.081 51 L CA 2.398 57.291 54.840 0.089 0.000 0.752 51 L CB -1.590 40.518 42.059 0.082 0.000 0.896 51 L HN 0.965 nan 8.230 nan 0.000 0.433 52 A N -0.807 122.042 122.820 0.048 0.000 1.908 52 A HA -0.239 4.083 4.320 0.003 0.000 0.218 52 A C 2.014 179.617 177.584 0.033 0.000 1.181 52 A CA 1.980 54.037 52.037 0.033 0.000 0.627 52 A CB -0.859 18.159 19.000 0.030 0.000 0.818 52 A HN 0.523 nan 8.150 nan 0.000 0.445 53 D N -0.502 119.926 120.400 0.046 0.000 2.117 53 D HA -0.083 4.559 4.640 0.003 0.000 0.197 53 D C 2.044 178.371 176.300 0.046 0.000 0.987 53 D CA 1.380 55.409 54.000 0.048 0.000 0.829 53 D CB -0.313 40.522 40.800 0.059 0.000 0.961 53 D HN 0.227 nan 8.370 nan 0.000 0.460 54 V N 0.637 120.589 119.914 0.065 0.000 2.379 54 V HA -0.193 3.928 4.120 0.003 0.000 0.245 54 V C 2.405 178.492 176.094 -0.011 0.000 1.044 54 V CA 1.350 63.694 62.300 0.073 0.000 1.036 54 V CB -0.463 31.469 31.823 0.180 0.000 0.664 54 V HN 0.171 nan 8.190 nan 0.000 0.453 55 Q N 0.033 119.820 119.800 -0.021 0.000 2.124 55 Q HA -0.168 4.174 4.340 0.003 0.000 0.202 55 Q C 2.342 178.284 176.000 -0.096 0.000 0.977 55 Q CA 1.697 57.448 55.803 -0.086 0.000 0.850 55 Q CB -0.397 28.310 28.738 -0.051 0.000 0.901 55 Q HN 0.669 nan 8.270 nan 0.000 0.429 56 A N 0.278 123.069 122.820 -0.048 0.000 2.125 56 A HA -0.097 4.225 4.320 0.003 0.000 0.219 56 A C 2.190 179.731 177.584 -0.072 0.000 1.156 56 A CA 0.859 52.872 52.037 -0.040 0.000 0.671 56 A CB -0.374 18.628 19.000 0.004 0.000 0.794 56 A HN 0.213 nan 8.150 nan 0.000 0.459 57 V N -0.921 118.940 119.914 -0.088 0.000 2.594 57 V HA -0.301 3.820 4.120 0.003 0.000 0.253 57 V C 2.311 178.279 176.094 -0.209 0.000 1.069 57 V CA 1.746 63.976 62.300 -0.116 0.000 1.082 57 V CB -1.243 30.532 31.823 -0.080 0.000 0.680 57 V HN 0.713 nan 8.190 nan 0.000 0.469 58 c N 0.877 119.287 118.600 -0.316 0.000 2.430 58 c HA -0.049 4.523 4.570 0.003 0.000 0.288 58 c C 2.518 176.213 174.090 -0.659 0.000 1.448 58 c CA 1.168 57.117 56.329 -0.633 0.000 1.784 58 c CB -1.546 40.653 42.510 -0.519 0.000 1.776 58 c HN 0.743 nan 8.230 nan 0.000 0.547 59 S N -1.538 113.985 115.700 -0.295 0.000 2.593 59 S HA 0.206 4.677 4.470 0.003 0.000 0.236 59 S C 0.412 175.004 174.600 -0.013 0.000 0.991 59 S CA -0.374 57.746 58.200 -0.133 0.000 0.963 59 S CB 0.022 63.196 63.200 -0.043 0.000 0.865 59 S HN 0.704 nan 8.310 nan 0.000 0.488 60 Q N 1.421 121.177 119.800 -0.073 0.000 3.028 60 Q HA 0.374 4.716 4.340 0.003 0.000 0.204 60 Q C -0.290 175.636 176.000 -0.124 0.000 1.155 60 Q CA -0.790 54.879 55.803 -0.222 0.000 0.447 60 Q CB 0.261 28.658 28.738 -0.569 0.000 5.412 60 Q HN 0.231 nan 8.270 nan 0.000 0.322 61 K N 2.405 122.534 120.400 -0.452 0.000 2.338 61 K HA 0.036 4.357 4.320 0.003 0.000 0.290 61 K C -0.615 175.957 176.600 -0.046 0.000 1.069 61 K CA 0.094 56.309 56.287 -0.122 0.000 0.941 61 K CB 0.024 32.438 32.500 -0.144 0.000 1.023 61 K HN 0.411 nan 8.250 nan 0.000 0.477 62 N N 3.993 122.676 118.700 -0.028 0.000 2.452 62 N HA 0.074 4.816 4.740 0.003 0.000 0.266 62 N C -0.697 174.667 175.510 -0.244 0.000 1.175 62 N CA -0.435 52.434 53.050 -0.301 0.000 0.945 62 N CB 0.688 39.070 38.487 -0.176 0.000 1.063 62 N HN 0.331 nan 8.380 nan 0.000 0.472 63 V N 0.777 120.502 119.914 -0.315 0.000 3.040 63 V HA 0.777 4.899 4.120 0.003 0.000 0.312 63 V C 0.042 176.014 176.094 -0.203 0.000 1.115 63 V CA -1.234 60.947 62.300 -0.199 0.000 0.998 63 V CB 1.075 32.805 31.823 -0.154 0.000 1.042 63 V HN 0.675 nan 8.190 nan 0.000 0.433 64 A N 1.615 124.353 122.820 -0.137 0.000 2.511 64 A HA 0.465 4.786 4.320 0.003 0.000 0.242 64 A C 0.538 178.055 177.584 -0.112 0.000 1.069 64 A CA 0.039 52.008 52.037 -0.113 0.000 0.763 64 A CB -0.426 18.527 19.000 -0.078 0.000 1.001 64 A HN 1.207 nan 8.150 nan 0.000 0.498 65 c N 1.921 120.459 118.600 -0.103 0.000 2.595 65 c HA 0.196 4.767 4.570 0.003 0.000 0.384 65 c C 2.040 176.089 174.090 -0.067 0.000 1.289 65 c CA -0.496 55.781 56.329 -0.088 0.000 2.372 65 c CB 0.341 42.807 42.510 -0.073 0.000 2.593 65 c HN 1.041 nan 8.230 nan 0.000 0.639 66 K N 1.513 121.877 120.400 -0.061 0.000 2.152 66 K HA -0.159 4.162 4.320 0.003 0.000 0.206 66 K C 1.499 178.074 176.600 -0.041 0.000 1.048 66 K CA 1.840 58.100 56.287 -0.046 0.000 0.933 66 K CB -0.153 32.325 32.500 -0.037 0.000 0.721 66 K HN 0.770 nan 8.250 nan 0.000 0.447 67 N N -0.445 118.227 118.700 -0.046 0.000 2.461 67 N HA -0.019 4.723 4.740 0.003 0.000 0.188 67 N C 0.977 176.466 175.510 -0.036 0.000 1.134 67 N CA 1.064 54.090 53.050 -0.041 0.000 0.878 67 N CB 0.490 38.947 38.487 -0.051 0.000 0.972 67 N HN 0.240 nan 8.380 nan 0.000 0.456 68 G N -1.252 107.524 108.800 -0.039 0.000 2.195 68 G HA2 -0.269 3.693 3.960 0.003 0.000 0.246 68 G HA3 -0.269 3.693 3.960 0.003 0.000 0.246 68 G C -0.083 174.796 174.900 -0.035 0.000 0.984 68 G CA 0.027 45.105 45.100 -0.035 0.000 0.633 68 G HN 0.382 nan 8.290 nan 0.000 0.525 69 Q N 0.188 119.967 119.800 -0.035 0.000 2.471 69 Q HA 0.465 4.807 4.340 0.003 0.000 0.223 69 Q C 1.665 177.637 176.000 -0.047 0.000 1.045 69 Q CA 1.008 56.795 55.803 -0.027 0.000 0.956 69 Q CB 0.757 29.488 28.738 -0.012 0.000 1.249 69 Q HN 0.628 nan 8.270 nan 0.000 0.549 70 T N -2.948 111.581 114.554 -0.041 0.000 3.044 70 T HA 0.028 4.379 4.350 0.003 0.000 0.260 70 T C 0.570 175.201 174.700 -0.116 0.000 1.019 70 T CA -0.186 61.869 62.100 -0.075 0.000 0.921 70 T CB -0.008 68.831 68.868 -0.049 0.000 1.053 70 T HN 0.540 nan 8.240 nan 0.000 0.533 71 N N 0.916 119.583 118.700 -0.056 0.000 2.389 71 N HA 0.141 4.882 4.740 0.003 0.000 0.237 71 N C -0.445 175.003 175.510 -0.103 0.000 1.148 71 N CA -0.417 52.643 53.050 0.016 0.000 0.854 71 N CB -0.823 37.773 38.487 0.182 0.000 1.115 71 N HN 0.296 nan 8.380 nan 0.000 0.492 72 c N 0.573 118.960 118.600 -0.354 0.000 2.365 72 c HA 0.582 5.154 4.570 0.003 0.000 0.349 72 c C -0.717 172.960 174.090 -0.688 0.000 1.191 72 c CA -0.435 55.698 56.329 -0.328 0.000 2.114 72 c CB -0.230 42.159 42.510 -0.202 0.000 2.367 72 c HN 0.432 nan 8.230 nan 0.000 0.530 73 Y N 0.846 121.067 120.300 -0.133 0.000 2.396 73 Y HA 0.445 4.997 4.550 0.003 0.000 0.332 73 Y C -0.067 175.723 175.900 -0.184 0.000 1.034 73 Y CA -0.412 57.599 58.100 -0.148 0.000 1.057 73 Y CB 1.064 39.440 38.460 -0.141 0.000 1.220 73 Y HN 0.618 nan 8.280 nan 0.000 0.440 74 Q N 2.282 122.030 119.800 -0.087 0.000 2.256 74 Q HA 0.497 4.839 4.340 0.003 0.000 0.257 74 Q C -0.425 175.477 176.000 -0.164 0.000 0.936 74 Q CA -0.817 54.916 55.803 -0.115 0.000 0.903 74 Q CB 1.222 29.885 28.738 -0.124 0.000 1.263 74 Q HN 0.799 nan 8.270 nan 0.000 0.440 75 S N 3.100 118.765 115.700 -0.058 0.000 2.549 75 S HA 0.046 4.518 4.470 0.003 0.000 0.283 75 S C 0.361 175.019 174.600 0.097 0.000 1.320 75 S CA -0.344 57.842 58.200 -0.023 0.000 1.058 75 S CB 0.345 63.586 63.200 0.067 0.000 0.882 75 S HN 0.664 nan 8.310 nan 0.000 0.498 76 Y N 2.257 122.650 120.300 0.154 0.000 2.293 76 Y HA 0.059 4.610 4.550 0.002 0.000 0.291 76 Y C 1.552 177.603 175.900 0.252 0.000 1.137 76 Y CA 0.401 58.593 58.100 0.154 0.000 1.202 76 Y CB -0.485 38.027 38.460 0.088 0.000 0.990 76 Y HN 0.575 nan 8.280 nan 0.000 0.537 77 S N -0.611 115.279 115.700 0.317 0.000 2.593 77 S HA 0.356 4.828 4.470 0.003 0.000 0.297 77 S C 0.152 174.685 174.600 -0.112 0.000 1.112 77 S CA -0.801 57.483 58.200 0.140 0.000 1.043 77 S CB 1.310 64.566 63.200 0.093 0.000 1.054 77 S HN 0.291 nan 8.310 nan 0.000 0.516 78 T N 0.427 114.768 114.554 -0.355 0.000 2.900 78 T HA 0.521 4.873 4.350 0.003 0.000 0.307 78 T C -0.169 174.452 174.700 -0.132 0.000 1.065 78 T CA -0.324 61.522 62.100 -0.424 0.000 1.105 78 T CB -0.067 68.602 68.868 -0.332 0.000 0.979 78 T HN 0.479 nan 8.240 nan 0.000 0.544 79 M N 1.863 121.422 119.600 -0.069 0.000 2.591 79 M HA 0.368 4.850 4.480 0.003 0.000 0.306 79 M C 0.192 176.513 176.300 0.036 0.000 1.190 79 M CA -0.902 54.406 55.300 0.013 0.000 0.889 79 M CB 2.552 35.186 32.600 0.056 0.000 1.728 79 M HN 0.739 nan 8.290 nan 0.000 0.458 80 S N 3.327 119.067 115.700 0.067 0.000 2.488 80 S HA 0.552 5.023 4.470 0.003 0.000 0.278 80 S C -0.631 174.054 174.600 0.142 0.000 1.259 80 S CA -0.546 57.721 58.200 0.112 0.000 1.061 80 S CB -0.386 62.896 63.200 0.135 0.000 0.910 80 S HN 0.545 nan 8.310 nan 0.000 0.491 81 I N 1.811 122.449 120.570 0.113 0.000 3.074 81 I HA 0.713 4.885 4.170 0.003 0.000 0.310 81 I C -0.923 175.215 176.117 0.035 0.000 1.153 81 I CA -0.789 60.509 61.300 -0.004 0.000 0.993 81 I CB 2.532 40.536 38.000 0.007 0.000 1.237 81 I HN 0.313 nan 8.210 nan 0.000 0.443 82 T N 1.852 116.386 114.554 -0.034 0.000 2.840 82 T HA 0.356 4.708 4.350 0.003 0.000 0.287 82 T C -1.098 173.624 174.700 0.037 0.000 0.991 82 T CA -0.426 61.697 62.100 0.039 0.000 0.964 82 T CB 1.103 69.989 68.868 0.030 0.000 0.954 82 T HN 0.508 nan 8.240 nan 0.000 0.438 83 D N 1.847 122.265 120.400 0.030 0.000 2.256 83 D HA 0.359 5.000 4.640 0.003 0.000 0.250 83 D C -0.381 175.970 176.300 0.085 0.000 1.093 83 D CA -0.203 53.809 54.000 0.021 0.000 0.882 83 D CB 1.152 41.969 40.800 0.028 0.000 1.185 83 D HN 0.489 nan 8.370 nan 0.000 0.437 84 c N 2.807 121.450 118.600 0.072 0.000 2.319 84 c HA 0.576 5.147 4.570 0.003 0.000 0.323 84 c C 0.414 174.613 174.090 0.181 0.000 1.277 84 c CA -0.834 55.566 56.329 0.118 0.000 1.517 84 c CB 0.445 42.949 42.510 -0.010 0.000 2.206 84 c HN 0.522 nan 8.230 nan 0.000 0.486 85 R N 2.273 122.949 120.500 0.294 0.000 2.575 85 R HA 0.328 4.670 4.340 0.003 0.000 0.293 85 R C -0.517 175.938 176.300 0.258 0.000 0.983 85 R CA -0.321 55.938 56.100 0.265 0.000 0.887 85 R CB 1.146 31.528 30.300 0.136 0.000 1.184 85 R HN 0.883 nan 8.270 nan 0.000 0.445 86 E N 2.374 122.650 120.200 0.126 0.000 2.415 86 E HA -0.014 4.337 4.350 0.003 0.000 0.263 86 E C -0.247 176.283 176.600 -0.116 0.000 0.995 86 E CA 0.235 56.499 56.400 -0.226 0.000 0.915 86 E CB 0.768 30.342 29.700 -0.210 0.000 0.951 86 E HN 0.645 nan 8.360 nan 0.000 0.449 87 T N 0.920 115.381 114.554 -0.156 0.000 2.813 87 T HA 0.198 4.550 4.350 0.003 0.000 0.297 87 T C 1.321 175.979 174.700 -0.069 0.000 1.036 87 T CA -0.349 61.706 62.100 -0.075 0.000 1.044 87 T CB 1.451 70.282 68.868 -0.062 0.000 0.993 87 T HN 0.502 nan 8.240 nan 0.000 0.535 88 G N 0.393 109.170 108.800 -0.037 0.000 2.422 88 G HA2 -0.170 3.792 3.960 0.003 0.000 0.218 88 G HA3 -0.170 3.792 3.960 0.003 0.000 0.218 88 G C 1.618 176.499 174.900 -0.032 0.000 1.146 88 G CA 0.796 45.879 45.100 -0.029 0.000 0.769 88 G HN 1.023 nan 8.290 nan 0.000 0.547 89 S N -0.426 115.253 115.700 -0.035 0.000 2.631 89 S HA 0.267 4.739 4.470 0.003 0.000 0.217 89 S C 1.035 175.609 174.600 -0.043 0.000 0.958 89 S CA 0.459 58.641 58.200 -0.031 0.000 0.920 89 S CB -0.056 63.131 63.200 -0.023 0.000 0.776 89 S HN 0.202 nan 8.310 nan 0.000 0.517 90 S N 2.264 117.922 115.700 -0.069 0.000 2.510 90 S HA 0.338 4.809 4.470 0.003 0.000 0.279 90 S C -0.674 173.896 174.600 -0.050 0.000 1.284 90 S CA -0.323 57.821 58.200 -0.094 0.000 1.059 90 S CB -0.044 63.041 63.200 -0.192 0.000 0.901 90 S HN 0.308 nan 8.310 nan 0.000 0.491 91 K N 4.615 124.999 120.400 -0.027 0.000 2.545 91 K HA 0.142 4.464 4.320 0.003 0.000 0.252 91 K C -0.907 175.719 176.600 0.043 0.000 0.948 91 K CA -0.586 55.711 56.287 0.017 0.000 0.827 91 K CB 1.110 33.617 32.500 0.011 0.000 1.128 91 K HN 0.792 nan 8.250 nan 0.000 0.429 92 Y N 5.250 125.533 120.300 -0.028 0.000 2.904 92 Y HA -0.071 4.480 4.550 0.002 0.000 0.336 92 Y C -0.921 174.975 175.900 -0.008 0.000 1.263 92 Y CA -0.245 57.847 58.100 -0.012 0.000 1.547 92 Y CB 0.661 39.119 38.460 -0.005 0.000 1.272 92 Y HN 0.481 nan 8.280 nan 0.000 0.596 93 P HA 0.063 nan 4.420 nan 0.000 0.255 93 P C -1.033 176.048 177.300 -0.364 0.000 1.248 93 P CA 0.475 63.003 63.100 -0.952 0.000 0.807 93 P CB 0.072 31.281 31.700 -0.818 0.000 1.150 94 N N 0.216 118.804 118.700 -0.187 0.000 3.034 94 N HA 0.151 4.893 4.740 0.003 0.000 0.265 94 N C -0.536 174.939 175.510 -0.058 0.000 1.166 94 N CA -0.400 52.593 53.050 -0.095 0.000 1.081 94 N CB -0.249 38.196 38.487 -0.069 0.000 1.378 94 N HN 0.056 nan 8.380 nan 0.000 0.520 95 c N 1.879 120.465 118.600 -0.024 0.000 2.566 95 c HA 0.535 5.107 4.570 0.003 0.000 0.393 95 c C 1.048 175.091 174.090 -0.079 0.000 1.309 95 c CA -0.793 55.515 56.329 -0.034 0.000 1.801 95 c CB -1.351 41.249 42.510 0.150 0.000 2.493 95 c HN 0.578 nan 8.230 nan 0.000 0.575 96 A N 3.810 126.459 122.820 -0.285 0.000 2.342 96 A HA 0.850 5.171 4.320 0.003 0.000 0.323 96 A C -1.290 176.031 177.584 -0.438 0.000 1.125 96 A CA -0.342 51.577 52.037 -0.197 0.000 0.785 96 A CB 0.662 19.598 19.000 -0.106 0.000 1.221 96 A HN 0.823 nan 8.150 nan 0.000 0.463 97 Y N 0.510 120.832 120.300 0.036 0.000 2.492 97 Y HA 0.447 4.999 4.550 0.003 0.000 0.346 97 Y C 0.178 176.111 175.900 0.054 0.000 0.997 97 Y CA -0.683 57.446 58.100 0.049 0.000 1.025 97 Y CB 2.226 40.726 38.460 0.066 0.000 1.263 97 Y HN 0.732 nan 8.280 nan 0.000 0.454 98 K N 1.670 122.192 120.400 0.204 0.000 2.276 98 K HA 0.391 4.712 4.320 0.003 0.000 0.283 98 K C -0.925 175.777 176.600 0.170 0.000 1.044 98 K CA -0.173 56.202 56.287 0.146 0.000 0.944 98 K CB 0.651 33.209 32.500 0.096 0.000 1.012 98 K HN 0.690 nan 8.250 nan 0.000 0.472 99 T N 3.668 118.308 114.554 0.143 0.000 2.743 99 T HA 0.210 4.562 4.350 0.003 0.000 0.292 99 T C -0.939 173.809 174.700 0.080 0.000 0.972 99 T CA -0.423 61.760 62.100 0.138 0.000 0.967 99 T CB 1.124 70.084 68.868 0.154 0.000 0.926 99 T HN 0.560 nan 8.240 nan 0.000 0.459 100 T N 4.734 119.329 114.554 0.069 0.000 2.833 100 T HA 0.329 4.680 4.350 0.003 0.000 0.297 100 T C -0.081 174.633 174.700 0.023 0.000 1.015 100 T CA -0.760 61.365 62.100 0.041 0.000 0.963 100 T CB 1.159 70.056 68.868 0.047 0.000 0.955 100 T HN 0.477 nan 8.240 nan 0.000 0.449 101 Q N 1.613 121.413 119.800 -0.000 0.000 2.259 101 Q HA 0.723 5.065 4.340 0.003 0.000 0.249 101 Q C -0.370 175.638 176.000 0.013 0.000 0.914 101 Q CA -0.582 55.218 55.803 -0.005 0.000 0.904 101 Q CB 1.459 30.172 28.738 -0.043 0.000 1.213 101 Q HN 0.835 nan 8.270 nan 0.000 0.428 102 A N 2.842 125.678 122.820 0.026 0.000 2.610 102 A HA 0.511 4.833 4.320 0.003 0.000 0.291 102 A C -1.479 176.123 177.584 0.030 0.000 1.086 102 A CA -0.902 51.151 52.037 0.027 0.000 0.677 102 A CB 1.529 20.551 19.000 0.036 0.000 1.278 102 A HN 0.755 nan 8.150 nan 0.000 0.414 103 N N 1.363 120.073 118.700 0.018 0.000 2.518 103 N HA 0.431 5.172 4.740 0.003 0.000 0.254 103 N C -1.284 174.214 175.510 -0.020 0.000 0.979 103 N CA -0.189 52.861 53.050 0.001 0.000 0.930 103 N CB 1.449 39.930 38.487 -0.011 0.000 1.152 103 N HN 0.546 nan 8.380 nan 0.000 0.505 104 K N 0.723 121.110 120.400 -0.023 0.000 2.512 104 K HA 0.372 4.693 4.320 0.003 0.000 0.263 104 K C -0.807 175.755 176.600 -0.063 0.000 0.966 104 K CA -0.800 55.477 56.287 -0.017 0.000 0.851 104 K CB 2.144 34.687 32.500 0.073 0.000 1.395 104 K HN 0.390 nan 8.250 nan 0.000 0.440 105 H N 1.802 120.902 119.070 0.051 0.000 2.683 105 H HA 0.164 4.722 4.556 0.003 0.000 0.339 105 H C 0.189 175.529 175.328 0.021 0.000 1.081 105 H CA 0.013 56.081 56.048 0.033 0.000 1.432 105 H CB 0.531 30.302 29.762 0.016 0.000 1.462 105 H HN 0.480 nan 8.280 nan 0.000 0.557 106 I N 0.469 121.101 120.570 0.103 0.000 2.566 106 I HA 0.464 4.635 4.170 0.003 0.000 0.303 106 I C -0.369 175.656 176.117 -0.154 0.000 0.983 106 I CA -0.767 60.523 61.300 -0.016 0.000 1.235 106 I CB 1.174 39.218 38.000 0.074 0.000 1.386 106 I HN 0.327 nan 8.210 nan 0.000 0.494 107 I N 6.033 126.378 120.570 -0.375 0.000 2.418 107 I HA 0.457 4.629 4.170 0.003 0.000 0.287 107 I C -0.428 175.406 176.117 -0.472 0.000 1.008 107 I CA -0.865 60.241 61.300 -0.323 0.000 1.104 107 I CB 1.869 39.726 38.000 -0.238 0.000 1.264 107 I HN 0.570 nan 8.210 nan 0.000 0.438 108 V N 2.820 122.568 119.914 -0.276 0.000 2.864 108 V HA 0.932 5.053 4.120 0.003 0.000 0.314 108 V C -0.049 175.983 176.094 -0.104 0.000 1.073 108 V CA -0.745 61.421 62.300 -0.223 0.000 0.956 108 V CB 1.708 33.400 31.823 -0.219 0.000 1.023 108 V HN 0.725 nan 8.190 nan 0.000 0.435 109 A N 2.134 124.914 122.820 -0.067 0.000 2.309 109 A HA 0.766 5.088 4.320 0.003 0.000 0.298 109 A C -0.066 177.432 177.584 -0.144 0.000 1.165 109 A CA -0.325 51.704 52.037 -0.014 0.000 0.821 109 A CB 0.433 19.493 19.000 0.100 0.000 1.102 109 A HN 1.178 nan 8.150 nan 0.000 0.500 110 c N 1.291 119.782 118.600 -0.182 0.000 2.493 110 c HA 0.861 5.433 4.570 0.003 0.000 0.326 110 c C 0.085 173.834 174.090 -0.568 0.000 1.200 110 c CA -0.520 55.457 56.329 -0.587 0.000 1.739 110 c CB 0.932 42.775 42.510 -1.111 0.000 2.300 110 c HN 0.959 nan 8.230 nan 0.000 0.500 111 E N 0.005 119.900 120.200 -0.510 0.000 2.412 111 E HA 0.607 4.958 4.350 0.003 0.000 0.279 111 E C -0.300 176.293 176.600 -0.012 0.000 0.984 111 E CA -0.283 56.056 56.400 -0.100 0.000 0.788 111 E CB 2.358 32.038 29.700 -0.034 0.000 1.277 111 E HN 1.301 nan 8.360 nan 0.000 0.455 112 G N 1.562 110.456 108.800 0.156 0.000 2.655 112 G HA2 -0.137 3.825 3.960 0.003 0.000 0.680 112 G HA3 -0.137 3.825 3.960 0.003 0.000 0.680 112 G C -1.171 173.819 174.900 0.149 0.000 1.302 112 G CA -0.461 44.702 45.100 0.106 0.000 0.872 112 G HN 0.524 nan 8.290 nan 0.000 0.540 113 N N 1.164 119.908 118.700 0.075 0.000 2.576 113 N HA 0.621 5.363 4.740 0.003 0.000 0.269 113 N C -1.526 174.003 175.510 0.032 0.000 1.058 113 N CA -0.988 52.095 53.050 0.055 0.000 0.860 113 N CB 1.204 39.709 38.487 0.030 0.000 1.249 113 N HN 0.726 nan 8.380 nan 0.000 0.525 114 P HA 0.129 nan 4.420 nan 0.000 0.272 114 P C -1.022 176.324 177.300 0.077 0.000 1.223 114 P CA -0.173 62.952 63.100 0.042 0.000 0.784 114 P CB 0.519 32.228 31.700 0.016 0.000 0.923 115 Y N 2.534 122.788 120.300 -0.077 0.000 2.624 115 Y HA 0.323 4.874 4.550 0.002 0.000 0.354 115 Y C 0.222 176.036 175.900 -0.142 0.000 1.051 115 Y CA -0.359 57.678 58.100 -0.105 0.000 1.377 115 Y CB -0.249 38.138 38.460 -0.121 0.000 1.168 115 Y HN 0.235 nan 8.280 nan 0.000 0.525 116 V N 4.144 123.867 119.914 -0.319 0.000 3.102 116 V HA 0.736 4.858 4.120 0.003 0.000 0.312 116 V C -2.952 172.854 176.094 -0.480 0.000 1.135 116 V CA -3.352 58.749 62.300 -0.332 0.000 1.022 116 V CB 2.030 33.737 31.823 -0.193 0.000 1.056 116 V HN 0.458 nan 8.190 nan 0.000 0.436 117 P HA 0.266 nan 4.420 nan 0.000 0.267 117 P C 0.481 177.318 177.300 -0.771 0.000 1.205 117 P CA 0.321 62.913 63.100 -0.848 0.000 0.765 117 P CB 1.020 31.859 31.700 -1.436 0.000 0.828 118 V N -0.081 119.507 119.914 -0.544 0.000 3.548 118 V HA 0.352 4.474 4.120 0.003 0.000 0.279 118 V C 0.028 175.860 176.094 -0.437 0.000 1.446 118 V CA 0.543 62.590 62.300 -0.421 0.000 1.023 118 V CB -0.434 31.095 31.823 -0.489 0.000 0.820 118 V HN 0.446 nan 8.190 nan 0.000 0.438 119 H N -0.207 118.931 119.070 0.114 0.000 2.974 119 H HA 0.472 5.030 4.556 0.003 0.000 0.366 119 H C -1.885 173.568 175.328 0.209 0.000 1.155 119 H CA -0.901 55.279 56.048 0.219 0.000 1.186 119 H CB 2.266 32.080 29.762 0.086 0.000 1.799 119 H HN 0.254 nan 8.280 nan 0.000 0.541 120 F N 2.022 122.034 119.950 0.102 0.000 2.391 120 F HA 0.114 4.642 4.527 0.002 0.000 0.359 120 F C 0.905 176.665 175.800 -0.067 0.000 1.122 120 F CA -0.127 57.792 58.000 -0.134 0.000 1.120 120 F CB 0.653 39.164 39.000 -0.815 0.000 1.142 120 F HN 0.545 nan 8.300 nan 0.000 0.483 121 D N 3.530 123.716 120.400 -0.357 0.000 2.259 121 D HA 0.373 5.014 4.640 0.003 0.000 0.216 121 D C -0.275 175.950 176.300 -0.124 0.000 0.961 121 D CA 1.121 55.021 54.000 -0.167 0.000 0.878 121 D CB 0.480 41.180 40.800 -0.166 0.000 1.009 121 D HN 0.590 nan 8.370 nan 0.000 0.490 122 A N -1.115 121.512 122.820 -0.320 0.000 2.522 122 A HA 0.554 4.875 4.320 0.003 0.000 0.291 122 A C -1.339 176.196 177.584 -0.082 0.000 1.039 122 A CA -0.296 51.702 52.037 -0.064 0.000 0.643 122 A CB 0.685 19.657 19.000 -0.047 0.000 1.310 122 A HN 0.153 nan 8.150 nan 0.000 0.436 123 S N -0.397 115.378 115.700 0.125 0.000 2.536 123 S HA 0.898 5.369 4.470 0.003 0.000 0.298 123 S C -0.141 174.514 174.600 0.092 0.000 1.083 123 S CA 0.034 58.314 58.200 0.133 0.000 0.995 123 S CB 1.178 64.518 63.200 0.234 0.000 1.058 123 S HN 2.272 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.975 119.914 0.101 0.000 2.409 124 V HA 0.000 4.122 4.120 0.003 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.848 31.823 0.041 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556