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 2g8q_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 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 2.322 122.532 120.200 0.016 0.000 2.223 2 E HA 0.078 4.429 4.350 0.002 0.000 0.282 2 E C -0.280 176.332 176.600 0.021 0.000 1.046 2 E CA -0.283 56.129 56.400 0.019 0.000 0.857 2 E CB 0.830 30.541 29.700 0.019 0.000 1.055 2 E HN 0.545 nan 8.360 nan 0.000 0.409 3 T N 1.362 115.929 114.554 0.021 0.000 2.813 3 T HA 0.263 4.614 4.350 0.002 0.000 0.297 3 T C 1.292 176.005 174.700 0.022 0.000 1.036 3 T CA -0.129 61.982 62.100 0.018 0.000 1.044 3 T CB 1.544 70.421 68.868 0.014 0.000 0.993 3 T HN 0.480 nan 8.240 nan 0.000 0.535 4 A N 1.508 124.334 122.820 0.010 0.000 1.908 4 A HA 0.128 4.449 4.320 0.002 0.000 0.218 4 A C 2.681 180.272 177.584 0.011 0.000 1.181 4 A CA 1.950 53.985 52.037 -0.004 0.000 0.627 4 A CB -1.576 17.395 19.000 -0.048 0.000 0.818 4 A HN 1.280 nan 8.150 nan 0.000 0.445 5 A N -0.203 122.616 122.820 -0.001 0.000 1.902 5 A HA 0.141 4.462 4.320 0.002 0.000 0.217 5 A C 2.504 180.146 177.584 0.097 0.000 1.181 5 A CA 2.165 54.212 52.037 0.018 0.000 0.623 5 A CB -0.994 17.996 19.000 -0.017 0.000 0.818 5 A HN 1.082 nan 8.150 nan 0.000 0.443 6 A N -0.355 122.505 122.820 0.067 0.000 1.930 6 A HA -0.138 4.183 4.320 0.002 0.000 0.217 6 A C 2.126 179.756 177.584 0.076 0.000 1.175 6 A CA 1.915 53.994 52.037 0.069 0.000 0.627 6 A CB -0.434 18.591 19.000 0.041 0.000 0.815 6 A HN 0.559 nan 8.150 nan 0.000 0.443 7 K N -1.383 119.059 120.400 0.071 0.000 2.057 7 K HA -0.175 4.146 4.320 0.002 0.000 0.207 7 K C 1.792 178.435 176.600 0.071 0.000 1.049 7 K CA 1.677 57.996 56.287 0.053 0.000 0.931 7 K CB -0.344 32.188 32.500 0.054 0.000 0.714 7 K HN 0.409 nan 8.250 nan 0.000 0.440 8 F N 2.285 122.244 119.950 0.014 0.000 2.126 8 F HA -0.174 4.353 4.527 0.001 0.000 0.299 8 F C 1.807 177.657 175.800 0.082 0.000 1.096 8 F CA 1.757 59.813 58.000 0.094 0.000 1.255 8 F CB -0.023 39.015 39.000 0.062 0.000 0.997 8 F HN 0.135 nan 8.300 nan 0.000 0.479 9 E N -0.070 120.258 120.200 0.213 0.000 2.077 9 E HA -0.271 4.080 4.350 0.002 0.000 0.193 9 E C 2.322 178.915 176.600 -0.012 0.000 0.989 9 E CA 1.275 57.742 56.400 0.112 0.000 0.800 9 E CB -0.329 29.456 29.700 0.143 0.000 0.746 9 E HN 0.434 nan 8.360 nan 0.000 0.452 10 R N 1.021 121.505 120.500 -0.027 0.000 2.075 10 R HA -0.138 4.204 4.340 0.002 0.000 0.232 10 R C 2.131 178.364 176.300 -0.112 0.000 1.126 10 R CA 1.391 57.466 56.100 -0.041 0.000 0.963 10 R CB 0.088 30.369 30.300 -0.031 0.000 0.858 10 R HN 0.174 nan 8.270 nan 0.000 0.435 11 Q N -1.394 118.217 119.800 -0.315 0.000 2.245 11 Q HA -0.072 4.269 4.340 0.002 0.000 0.201 11 Q C 0.864 176.223 176.000 -1.067 0.000 0.955 11 Q CA 0.834 56.226 55.803 -0.685 0.000 0.870 11 Q CB 0.456 28.630 28.738 -0.939 0.000 0.945 11 Q HN 0.584 nan 8.270 nan 0.000 0.461 12 H N -2.198 116.565 119.070 -0.512 0.000 3.440 12 H HA 0.248 4.804 4.556 0.001 0.000 0.259 12 H C 0.047 175.196 175.328 -0.299 0.000 1.120 12 H CA -0.019 55.626 56.048 -0.671 0.000 1.191 12 H CB 0.948 30.050 29.762 -1.100 0.000 1.537 12 H HN 0.076 nan 8.280 nan 0.000 0.547 13 M N 1.484 121.072 119.600 -0.020 0.000 2.180 13 M HA 0.217 4.699 4.480 0.002 0.000 0.350 13 M C -0.550 175.849 176.300 0.165 0.000 1.125 13 M CA -0.242 55.113 55.300 0.093 0.000 1.031 13 M CB 1.460 34.125 32.600 0.108 0.000 1.623 13 M HN -0.014 nan 8.290 nan 0.000 0.451 14 D N 1.089 121.590 120.400 0.170 0.000 2.517 14 D HA 0.311 4.952 4.640 0.002 0.000 0.263 14 D C 0.175 176.624 176.300 0.249 0.000 1.233 14 D CA -0.021 54.093 54.000 0.190 0.000 0.849 14 D CB 0.781 41.718 40.800 0.228 0.000 1.261 14 D HN 0.423 nan 8.370 nan 0.000 0.516 15 S N -0.352 115.442 115.700 0.156 0.000 2.474 15 S HA -0.085 4.386 4.470 0.002 0.000 0.235 15 S C 1.893 176.552 174.600 0.098 0.000 0.997 15 S CA 0.406 58.686 58.200 0.134 0.000 0.949 15 S CB 0.162 63.419 63.200 0.095 0.000 0.766 15 S HN 0.381 nan 8.310 nan 0.000 0.517 16 S N 0.717 116.465 115.700 0.080 0.000 2.399 16 S HA -0.034 4.437 4.470 0.002 0.000 0.231 16 S C 1.125 175.726 174.600 0.002 0.000 1.022 16 S CA 0.880 59.101 58.200 0.035 0.000 0.983 16 S CB -0.080 63.135 63.200 0.024 0.000 0.803 16 S HN 0.588 nan 8.310 nan 0.000 0.480 17 T N 0.034 114.573 114.554 -0.024 0.000 2.855 17 T HA 0.374 4.725 4.350 0.002 0.000 0.281 17 T C 0.933 175.502 174.700 -0.218 0.000 1.007 17 T CA -0.633 61.375 62.100 -0.152 0.000 1.009 17 T CB 1.535 70.250 68.868 -0.254 0.000 0.983 17 T HN 0.017 nan 8.240 nan 0.000 0.455 18 S N 2.704 118.293 115.700 -0.184 0.000 2.387 18 S HA 0.263 4.734 4.470 0.002 0.000 0.226 18 S C 1.374 175.860 174.600 -0.190 0.000 1.026 18 S CA 0.910 59.038 58.200 -0.120 0.000 0.972 18 S CB -0.072 63.083 63.200 -0.074 0.000 0.814 18 S HN 0.916 nan 8.310 nan 0.000 0.477 19 A N -0.297 122.310 122.820 -0.355 0.000 3.089 19 A HA 0.613 4.935 4.320 0.002 0.000 0.137 19 A C 1.472 178.818 177.584 -0.396 0.000 1.386 19 A CA 0.913 52.743 52.037 -0.344 0.000 1.843 19 A CB -1.256 17.673 19.000 -0.119 0.000 1.765 19 A HN 0.875 nan 8.150 nan 0.000 0.779 20 A N -0.249 122.427 122.820 -0.240 0.000 2.649 20 A HA -0.256 4.065 4.320 0.002 0.000 0.287 20 A C 1.488 178.926 177.584 -0.244 0.000 3.583 20 A CA 3.388 55.308 52.037 -0.194 0.000 0.999 20 A CB -2.063 16.839 19.000 -0.163 0.000 0.544 20 A HN 2.457 nan 8.150 nan 0.000 0.393 21 S N -1.691 113.805 115.700 -0.340 0.000 3.385 21 S HA 0.071 4.543 4.470 0.002 0.000 0.613 21 S C 0.205 174.732 174.600 -0.121 0.000 0.653 21 S CA 0.866 58.815 58.200 -0.418 0.000 1.401 21 S CB -1.429 61.334 63.200 -0.728 0.000 1.031 21 S HN 2.382 nan 8.310 nan 0.000 0.883 22 S N 2.382 118.085 115.700 0.005 0.000 2.596 22 S HA 0.423 4.895 4.470 0.002 0.000 0.260 22 S C 1.703 176.345 174.600 0.071 0.000 1.336 22 S CA 0.034 58.254 58.200 0.034 0.000 0.993 22 S CB 0.914 64.139 63.200 0.043 0.000 0.923 22 S HN 1.557 nan 8.310 nan 0.000 0.567 23 S N 1.107 116.839 115.700 0.053 0.000 2.469 23 S HA -0.118 4.353 4.470 0.002 0.000 0.238 23 S C 1.161 175.814 174.600 0.088 0.000 0.998 23 S CA 0.886 59.125 58.200 0.065 0.000 0.957 23 S CB -0.759 62.468 63.200 0.044 0.000 0.764 23 S HN 0.769 nan 8.310 nan 0.000 0.514 24 N N 0.263 119.013 118.700 0.083 0.000 2.422 24 N HA 0.070 4.811 4.740 0.002 0.000 0.181 24 N C 1.084 176.641 175.510 0.079 0.000 1.080 24 N CA 0.447 53.539 53.050 0.070 0.000 0.893 24 N CB -0.405 38.104 38.487 0.037 0.000 0.973 24 N HN 0.598 nan 8.380 nan 0.000 0.456 25 Y N 1.618 121.906 120.300 -0.020 0.000 2.081 25 Y HA -0.315 4.236 4.550 0.002 0.000 0.280 25 Y C 2.373 178.229 175.900 -0.074 0.000 1.163 25 Y CA 1.640 59.704 58.100 -0.059 0.000 1.135 25 Y CB -0.465 37.961 38.460 -0.057 0.000 0.970 25 Y HN 0.020 nan 8.280 nan 0.000 0.498 26 c N 0.906 119.560 118.600 0.090 0.000 2.446 26 c HA -0.175 4.396 4.570 0.002 0.000 0.277 26 c C 2.497 176.522 174.090 -0.108 0.000 1.275 26 c CA 1.175 57.481 56.329 -0.039 0.000 1.727 26 c CB -1.389 41.191 42.510 0.116 0.000 2.010 26 c HN 0.649 nan 8.230 nan 0.000 0.486 27 N N 0.953 119.687 118.700 0.055 0.000 2.061 27 N HA -0.172 4.569 4.740 0.002 0.000 0.193 27 N C 1.758 177.250 175.510 -0.031 0.000 1.030 27 N CA 1.513 54.622 53.050 0.098 0.000 0.856 27 N CB -0.576 37.970 38.487 0.099 0.000 1.023 27 N HN 0.678 nan 8.380 nan 0.000 0.424 28 Q N -0.376 119.353 119.800 -0.118 0.000 2.046 28 Q HA 0.061 4.402 4.340 0.002 0.000 0.200 28 Q C 2.005 177.847 176.000 -0.263 0.000 0.975 28 Q CA 0.905 56.607 55.803 -0.169 0.000 0.836 28 Q CB -0.034 28.593 28.738 -0.184 0.000 0.896 28 Q HN 0.296 nan 8.270 nan 0.000 0.428 29 M N -0.181 119.141 119.600 -0.463 0.000 2.200 29 M HA -0.065 4.416 4.480 0.002 0.000 0.265 29 M C 2.102 178.227 176.300 -0.293 0.000 1.066 29 M CA 1.168 56.116 55.300 -0.587 0.000 1.127 29 M CB -0.540 31.307 32.600 -1.255 0.000 1.379 29 M HN 0.306 nan 8.290 nan 0.000 0.420 30 M N -0.018 119.442 119.600 -0.233 0.000 2.117 30 M HA -0.200 4.281 4.480 0.002 0.000 0.262 30 M C 2.093 178.351 176.300 -0.070 0.000 1.065 30 M CA 1.556 56.756 55.300 -0.167 0.000 1.114 30 M CB -1.307 30.988 32.600 -0.508 0.000 1.361 30 M HN 0.274 nan 8.290 nan 0.000 0.408 31 K N 0.556 120.921 120.400 -0.059 0.000 2.001 31 K HA -0.131 4.191 4.320 0.002 0.000 0.208 31 K C 2.127 178.699 176.600 -0.046 0.000 1.048 31 K CA 2.000 58.273 56.287 -0.025 0.000 0.932 31 K CB -0.005 32.482 32.500 -0.022 0.000 0.715 31 K HN 0.364 nan 8.250 nan 0.000 0.437 32 S N 0.331 115.978 115.700 -0.088 0.000 2.402 32 S HA -0.024 4.447 4.470 0.002 0.000 0.229 32 S C 1.612 176.171 174.600 -0.067 0.000 1.021 32 S CA 0.432 58.580 58.200 -0.086 0.000 0.974 32 S CB -0.132 62.994 63.200 -0.124 0.000 0.800 32 S HN 0.233 nan 8.310 nan 0.000 0.484 33 R N 1.851 122.314 120.500 -0.061 0.000 2.335 33 R HA 0.249 4.590 4.340 0.002 0.000 0.223 33 R C -0.104 176.184 176.300 -0.019 0.000 0.940 33 R CA 0.024 56.110 56.100 -0.024 0.000 1.086 33 R CB -1.144 29.182 30.300 0.043 0.000 1.073 33 R HN 0.500 nan 8.270 nan 0.000 0.504 34 N N 0.576 119.267 118.700 -0.016 0.000 2.780 34 N HA -0.176 4.565 4.740 0.002 0.000 0.248 34 N C 0.228 175.741 175.510 0.006 0.000 1.102 34 N CA 0.571 53.620 53.050 -0.000 0.000 0.697 34 N CB -1.503 36.983 38.487 -0.001 0.000 1.028 34 N HN 0.298 nan 8.380 nan 0.000 0.554 35 L N -0.234 120.990 121.223 0.003 0.000 2.628 35 L HA 0.118 4.459 4.340 0.002 0.000 0.229 35 L C 1.652 178.566 176.870 0.073 0.000 1.137 35 L CA 1.044 55.886 54.840 0.004 0.000 0.909 35 L CB 0.057 42.084 42.059 -0.054 0.000 1.137 35 L HN 0.267 nan 8.230 nan 0.000 0.470 36 T N -5.544 109.072 114.554 0.103 0.000 3.231 36 T HA 0.103 4.454 4.350 0.002 0.000 0.292 36 T C 1.283 176.122 174.700 0.232 0.000 1.001 36 T CA -0.404 61.808 62.100 0.188 0.000 0.920 36 T CB 0.441 69.420 68.868 0.185 0.000 1.140 36 T HN 0.051 nan 8.240 nan 0.000 0.525 37 K N 1.234 121.733 120.400 0.166 0.000 2.007 37 K HA -0.051 4.271 4.320 0.002 0.000 0.206 37 K C 1.179 177.937 176.600 0.264 0.000 1.047 37 K CA 1.603 57.992 56.287 0.170 0.000 0.937 37 K CB 0.079 32.632 32.500 0.088 0.000 0.718 37 K HN 0.217 nan 8.250 nan 0.000 0.438 38 D N -0.003 120.483 120.400 0.144 0.000 2.324 38 D HA 0.011 4.653 4.640 0.002 0.000 0.212 38 D C 0.385 176.517 176.300 -0.278 0.000 0.984 38 D CA 0.555 54.560 54.000 0.007 0.000 0.885 38 D CB 0.523 41.311 40.800 -0.020 0.000 0.996 38 D HN 0.313 nan 8.370 nan 0.000 0.505 39 R N -1.406 118.995 120.500 -0.166 0.000 2.747 39 R HA 0.487 4.829 4.340 0.002 0.000 0.272 39 R C -1.300 175.058 176.300 0.096 0.000 1.032 39 R CA -0.762 55.158 56.100 -0.300 0.000 0.896 39 R CB 0.541 30.712 30.300 -0.215 0.000 1.253 39 R HN -0.214 nan 8.270 nan 0.000 0.461 40 c N 1.792 120.483 118.600 0.151 0.000 2.540 40 c HA 0.247 4.818 4.570 0.002 0.000 0.377 40 c C 0.453 174.641 174.090 0.162 0.000 1.274 40 c CA -0.312 56.143 56.329 0.210 0.000 1.718 40 c CB -0.631 41.953 42.510 0.122 0.000 2.391 40 c HN 0.683 nan 8.230 nan 0.000 0.565 41 K N 4.810 125.327 120.400 0.195 0.000 2.453 41 K HA 0.025 4.347 4.320 0.002 0.000 0.280 41 K C -1.497 175.233 176.600 0.218 0.000 1.045 41 K CA -0.654 55.717 56.287 0.140 0.000 1.059 41 K CB 0.703 33.247 32.500 0.073 0.000 0.901 41 K HN 0.364 nan 8.250 nan 0.000 0.475 42 P HA -0.124 nan 4.420 nan 0.000 0.216 42 P C -0.554 176.857 177.300 0.184 0.000 1.153 42 P CA 0.679 63.856 63.100 0.129 0.000 0.848 42 P CB 0.325 32.063 31.700 0.064 0.000 0.787 43 V N -1.155 118.837 119.914 0.130 0.000 2.888 43 V HA 0.525 4.646 4.120 0.002 0.000 0.309 43 V C -0.862 175.240 176.094 0.013 0.000 1.114 43 V CA -0.627 61.729 62.300 0.094 0.000 0.940 43 V CB 2.096 33.961 31.823 0.070 0.000 1.021 43 V HN -0.045 nan 8.190 nan 0.000 0.426 44 N N 0.857 119.516 118.700 -0.069 0.000 2.431 44 N HA 0.582 5.323 4.740 0.002 0.000 0.275 44 N C -1.300 173.997 175.510 -0.355 0.000 1.091 44 N CA -0.259 52.655 53.050 -0.227 0.000 0.922 44 N CB 2.390 40.653 38.487 -0.372 0.000 1.666 44 N HN 0.657 nan 8.380 nan 0.000 0.484 45 T N 2.446 116.687 114.554 -0.521 0.000 2.823 45 T HA 0.544 4.895 4.350 0.002 0.000 0.279 45 T C -1.048 173.200 174.700 -0.753 0.000 0.998 45 T CA -0.145 61.566 62.100 -0.649 0.000 0.994 45 T CB 0.271 68.494 68.868 -1.076 0.000 0.960 45 T HN 0.252 nan 8.240 nan 0.000 0.448 46 F N 1.532 121.300 119.950 -0.303 0.000 2.469 46 F HA 0.599 5.127 4.527 0.002 0.000 0.332 46 F C -0.007 175.514 175.800 -0.465 0.000 1.103 46 F CA -0.996 56.830 58.000 -0.290 0.000 0.979 46 F CB 1.527 40.468 39.000 -0.099 0.000 1.137 46 F HN 0.169 nan 8.300 nan 0.000 0.463 47 V N 3.192 122.993 119.914 -0.188 0.000 2.417 47 V HA 0.270 4.391 4.120 0.002 0.000 0.291 47 V C -0.347 175.629 176.094 -0.198 0.000 1.024 47 V CA -0.838 61.344 62.300 -0.197 0.000 0.861 47 V CB 1.191 33.038 31.823 0.039 0.000 0.985 47 V HN 0.631 nan 8.190 nan 0.000 0.436 48 H N 3.849 122.966 119.070 0.079 0.000 2.423 48 H HA 0.533 5.090 4.556 0.002 0.000 0.227 48 H C -0.234 175.122 175.328 0.048 0.000 1.596 48 H CA -0.266 55.811 56.048 0.049 0.000 1.207 48 H CB 0.311 30.074 29.762 0.002 0.000 1.595 48 H HN 0.625 nan 8.280 nan 0.000 0.534 49 E N 0.599 120.882 120.200 0.138 0.000 2.433 49 E HA 0.231 4.582 4.350 0.002 0.000 0.273 49 E C -0.020 176.641 176.600 0.102 0.000 0.950 49 E CA -0.801 55.663 56.400 0.108 0.000 0.796 49 E CB 1.938 31.694 29.700 0.093 0.000 1.330 49 E HN 0.350 nan 8.360 nan 0.000 0.455 50 S N 0.140 115.890 115.700 0.082 0.000 2.579 50 S HA 0.016 4.487 4.470 0.002 0.000 0.275 50 S C 1.233 175.884 174.600 0.085 0.000 1.345 50 S CA -0.505 57.740 58.200 0.075 0.000 1.031 50 S CB 0.562 63.796 63.200 0.057 0.000 0.892 50 S HN 0.531 nan 8.310 nan 0.000 0.529 51 L N 2.598 123.871 121.223 0.084 0.000 2.043 51 L HA -0.040 4.302 4.340 0.002 0.000 0.212 51 L C 2.625 179.534 176.870 0.065 0.000 1.075 51 L CA 2.495 57.389 54.840 0.090 0.000 0.752 51 L CB -1.598 40.509 42.059 0.081 0.000 0.891 51 L HN 0.970 nan 8.230 nan 0.000 0.432 52 A N -1.050 121.799 122.820 0.049 0.000 1.902 52 A HA -0.223 4.098 4.320 0.002 0.000 0.217 52 A C 2.001 179.605 177.584 0.033 0.000 1.181 52 A CA 1.899 53.956 52.037 0.033 0.000 0.623 52 A CB -0.794 18.224 19.000 0.030 0.000 0.818 52 A HN 0.523 nan 8.150 nan 0.000 0.443 53 D N -0.467 119.961 120.400 0.047 0.000 2.144 53 D HA -0.075 4.566 4.640 0.002 0.000 0.200 53 D C 2.032 178.362 176.300 0.049 0.000 0.978 53 D CA 1.306 55.336 54.000 0.049 0.000 0.833 53 D CB -0.270 40.565 40.800 0.058 0.000 0.961 53 D HN 0.229 nan 8.370 nan 0.000 0.470 54 V N 0.699 120.653 119.914 0.067 0.000 2.379 54 V HA -0.199 3.922 4.120 0.002 0.000 0.245 54 V C 2.383 178.474 176.094 -0.005 0.000 1.044 54 V CA 1.356 63.701 62.300 0.075 0.000 1.036 54 V CB -0.476 31.453 31.823 0.176 0.000 0.664 54 V HN 0.176 nan 8.190 nan 0.000 0.453 55 Q N 0.054 119.843 119.800 -0.017 0.000 2.170 55 Q HA -0.168 4.174 4.340 0.002 0.000 0.203 55 Q C 2.371 178.320 176.000 -0.086 0.000 0.976 55 Q CA 1.659 57.414 55.803 -0.080 0.000 0.858 55 Q CB -0.407 28.302 28.738 -0.048 0.000 0.907 55 Q HN 0.673 nan 8.270 nan 0.000 0.433 56 A N 0.346 123.142 122.820 -0.039 0.000 2.070 56 A HA -0.117 4.204 4.320 0.002 0.000 0.220 56 A C 2.229 179.780 177.584 -0.055 0.000 1.159 56 A CA 0.996 53.017 52.037 -0.028 0.000 0.656 56 A CB -0.462 18.546 19.000 0.014 0.000 0.800 56 A HN 0.219 nan 8.150 nan 0.000 0.453 57 V N -0.907 118.964 119.914 -0.072 0.000 2.594 57 V HA -0.307 3.814 4.120 0.002 0.000 0.253 57 V C 2.329 178.316 176.094 -0.179 0.000 1.069 57 V CA 1.782 64.026 62.300 -0.093 0.000 1.082 57 V CB -1.188 30.596 31.823 -0.064 0.000 0.680 57 V HN 0.715 nan 8.190 nan 0.000 0.469 58 c N 0.712 119.137 118.600 -0.293 0.000 2.430 58 c HA -0.040 4.532 4.570 0.002 0.000 0.288 58 c C 2.560 176.276 174.090 -0.624 0.000 1.448 58 c CA 1.143 57.103 56.329 -0.614 0.000 1.784 58 c CB -1.485 40.724 42.510 -0.501 0.000 1.776 58 c HN 0.740 nan 8.230 nan 0.000 0.547 59 S N -1.413 114.130 115.700 -0.261 0.000 2.593 59 S HA 0.204 4.675 4.470 0.002 0.000 0.236 59 S C 0.435 175.046 174.600 0.018 0.000 0.991 59 S CA -0.372 57.763 58.200 -0.107 0.000 0.963 59 S CB 0.010 63.192 63.200 -0.030 0.000 0.865 59 S HN 0.705 nan 8.310 nan 0.000 0.488 60 Q N 1.365 121.151 119.800 -0.024 0.000 3.028 60 Q HA 0.378 4.720 4.340 0.002 0.000 0.204 60 Q C -0.333 175.616 176.000 -0.085 0.000 1.155 60 Q CA -0.788 54.933 55.803 -0.136 0.000 0.447 60 Q CB 0.244 28.714 28.738 -0.447 0.000 5.412 60 Q HN 0.265 nan 8.270 nan 0.000 0.322 61 K N 2.277 122.425 120.400 -0.420 0.000 2.338 61 K HA 0.049 4.370 4.320 0.002 0.000 0.290 61 K C -0.589 175.978 176.600 -0.056 0.000 1.069 61 K CA 0.078 56.279 56.287 -0.143 0.000 0.941 61 K CB 0.096 32.479 32.500 -0.195 0.000 1.023 61 K HN 0.399 nan 8.250 nan 0.000 0.477 62 N N 3.837 122.522 118.700 -0.026 0.000 2.452 62 N HA 0.072 4.813 4.740 0.002 0.000 0.266 62 N C -0.695 174.668 175.510 -0.246 0.000 1.175 62 N CA -0.436 52.436 53.050 -0.297 0.000 0.945 62 N CB 0.672 39.066 38.487 -0.155 0.000 1.063 62 N HN 0.343 nan 8.380 nan 0.000 0.472 63 V N 0.665 120.382 119.914 -0.330 0.000 3.040 63 V HA 0.774 4.895 4.120 0.002 0.000 0.312 63 V C -0.008 175.959 176.094 -0.212 0.000 1.115 63 V CA -1.247 60.927 62.300 -0.211 0.000 0.998 63 V CB 1.074 32.797 31.823 -0.166 0.000 1.042 63 V HN 0.685 nan 8.190 nan 0.000 0.433 64 A N 1.452 124.187 122.820 -0.142 0.000 2.511 64 A HA 0.460 4.781 4.320 0.002 0.000 0.242 64 A C 0.529 178.043 177.584 -0.116 0.000 1.069 64 A CA 0.021 51.988 52.037 -0.117 0.000 0.763 64 A CB -0.445 18.507 19.000 -0.080 0.000 1.001 64 A HN 1.203 nan 8.150 nan 0.000 0.498 65 c N 2.172 120.708 118.600 -0.106 0.000 2.657 65 c HA 0.166 4.737 4.570 0.002 0.000 0.404 65 c C 2.031 176.080 174.090 -0.068 0.000 1.291 65 c CA -0.459 55.816 56.329 -0.089 0.000 2.218 65 c CB 0.214 42.682 42.510 -0.071 0.000 2.687 65 c HN 1.045 nan 8.230 nan 0.000 0.634 66 K N 1.708 122.071 120.400 -0.062 0.000 2.160 66 K HA -0.177 4.144 4.320 0.002 0.000 0.206 66 K C 1.475 178.050 176.600 -0.040 0.000 1.047 66 K CA 1.919 58.179 56.287 -0.046 0.000 0.930 66 K CB -0.157 32.321 32.500 -0.037 0.000 0.720 66 K HN 0.780 nan 8.250 nan 0.000 0.450 67 N N -0.430 118.243 118.700 -0.045 0.000 2.461 67 N HA -0.009 4.732 4.740 0.002 0.000 0.188 67 N C 0.943 176.432 175.510 -0.034 0.000 1.134 67 N CA 0.997 54.024 53.050 -0.039 0.000 0.878 67 N CB 0.531 38.989 38.487 -0.047 0.000 0.972 67 N HN 0.248 nan 8.380 nan 0.000 0.456 68 G N -0.811 107.966 108.800 -0.038 0.000 2.195 68 G HA2 -0.303 3.658 3.960 0.002 0.000 0.246 68 G HA3 -0.303 3.658 3.960 0.002 0.000 0.246 68 G C -0.131 174.749 174.900 -0.033 0.000 0.984 68 G CA 0.180 45.260 45.100 -0.034 0.000 0.633 68 G HN 0.502 nan 8.290 nan 0.000 0.525 69 Q N -0.019 119.762 119.800 -0.032 0.000 2.443 69 Q HA 0.461 4.802 4.340 0.002 0.000 0.232 69 Q C 1.661 177.635 176.000 -0.044 0.000 1.026 69 Q CA 0.742 56.530 55.803 -0.025 0.000 0.924 69 Q CB 0.525 29.258 28.738 -0.009 0.000 1.256 69 Q HN 0.483 nan 8.270 nan 0.000 0.519 70 T N -2.860 111.672 114.554 -0.036 0.000 3.069 70 T HA 0.019 4.370 4.350 0.002 0.000 0.252 70 T C 0.532 175.167 174.700 -0.107 0.000 1.053 70 T CA -0.222 61.837 62.100 -0.069 0.000 0.964 70 T CB -0.028 68.814 68.868 -0.042 0.000 1.005 70 T HN 0.610 nan 8.240 nan 0.000 0.532 71 N N 0.861 119.530 118.700 -0.051 0.000 2.455 71 N HA 0.162 4.904 4.740 0.002 0.000 0.258 71 N C -0.515 174.939 175.510 -0.094 0.000 1.158 71 N CA -0.445 52.621 53.050 0.027 0.000 0.893 71 N CB -0.783 37.819 38.487 0.191 0.000 1.173 71 N HN 0.284 nan 8.380 nan 0.000 0.503 72 c N 0.433 118.808 118.600 -0.374 0.000 2.397 72 c HA 0.613 5.184 4.570 0.002 0.000 0.343 72 c C -0.750 172.877 174.090 -0.771 0.000 1.188 72 c CA -0.429 55.686 56.329 -0.356 0.000 1.992 72 c CB -0.040 42.341 42.510 -0.215 0.000 2.358 72 c HN 0.444 nan 8.230 nan 0.000 0.518 73 Y N 0.600 120.821 120.300 -0.132 0.000 2.433 73 Y HA 0.456 5.008 4.550 0.002 0.000 0.337 73 Y C -0.116 175.675 175.900 -0.182 0.000 1.026 73 Y CA -0.438 57.575 58.100 -0.145 0.000 1.037 73 Y CB 1.149 39.528 38.460 -0.135 0.000 1.245 73 Y HN 0.621 nan 8.280 nan 0.000 0.443 74 Q N 2.285 122.029 119.800 -0.094 0.000 2.271 74 Q HA 0.503 4.844 4.340 0.002 0.000 0.258 74 Q C -0.458 175.432 176.000 -0.182 0.000 0.936 74 Q CA -0.826 54.901 55.803 -0.126 0.000 0.909 74 Q CB 1.218 29.873 28.738 -0.139 0.000 1.253 74 Q HN 0.794 nan 8.270 nan 0.000 0.440 75 S N 3.174 118.833 115.700 -0.069 0.000 2.549 75 S HA 0.032 4.504 4.470 0.002 0.000 0.283 75 S C 0.334 174.973 174.600 0.066 0.000 1.320 75 S CA -0.282 57.897 58.200 -0.035 0.000 1.058 75 S CB 0.354 63.590 63.200 0.060 0.000 0.882 75 S HN 0.678 nan 8.310 nan 0.000 0.498 76 Y N 2.249 122.645 120.300 0.160 0.000 2.293 76 Y HA 0.081 4.631 4.550 0.001 0.000 0.291 76 Y C 1.637 177.696 175.900 0.265 0.000 1.137 76 Y CA 0.498 58.695 58.100 0.162 0.000 1.202 76 Y CB -0.417 38.098 38.460 0.093 0.000 0.990 76 Y HN 0.576 nan 8.280 nan 0.000 0.537 77 S N -0.537 115.356 115.700 0.322 0.000 2.651 77 S HA 0.345 4.816 4.470 0.002 0.000 0.291 77 S C 0.186 174.707 174.600 -0.130 0.000 1.141 77 S CA -0.764 57.520 58.200 0.140 0.000 1.027 77 S CB 1.188 64.446 63.200 0.097 0.000 1.043 77 S HN 0.299 nan 8.310 nan 0.000 0.530 78 T N 0.374 114.711 114.554 -0.361 0.000 2.898 78 T HA 0.542 4.893 4.350 0.002 0.000 0.301 78 T C -0.176 174.440 174.700 -0.139 0.000 1.049 78 T CA -0.357 61.486 62.100 -0.427 0.000 1.095 78 T CB -0.002 68.667 68.868 -0.333 0.000 0.976 78 T HN 0.477 nan 8.240 nan 0.000 0.539 79 M N 1.701 121.253 119.600 -0.080 0.000 2.591 79 M HA 0.367 4.849 4.480 0.002 0.000 0.306 79 M C 0.127 176.442 176.300 0.026 0.000 1.190 79 M CA -0.905 54.397 55.300 0.004 0.000 0.889 79 M CB 2.605 35.232 32.600 0.045 0.000 1.728 79 M HN 0.765 nan 8.290 nan 0.000 0.458 80 S N 3.306 119.040 115.700 0.058 0.000 2.488 80 S HA 0.547 5.018 4.470 0.002 0.000 0.278 80 S C -0.619 174.039 174.600 0.097 0.000 1.259 80 S CA -0.534 57.726 58.200 0.100 0.000 1.061 80 S CB -0.335 62.950 63.200 0.141 0.000 0.910 80 S HN 0.548 nan 8.310 nan 0.000 0.491 81 I N 1.773 122.387 120.570 0.073 0.000 3.074 81 I HA 0.720 4.891 4.170 0.002 0.000 0.310 81 I C -0.916 175.207 176.117 0.009 0.000 1.153 81 I CA -0.803 60.463 61.300 -0.057 0.000 0.993 81 I CB 2.490 40.475 38.000 -0.025 0.000 1.237 81 I HN 0.335 nan 8.210 nan 0.000 0.443 82 T N 1.832 116.363 114.554 -0.038 0.000 2.840 82 T HA 0.286 4.637 4.350 0.002 0.000 0.287 82 T C -1.119 173.627 174.700 0.077 0.000 0.991 82 T CA -0.197 61.952 62.100 0.081 0.000 0.964 82 T CB 1.169 70.127 68.868 0.150 0.000 0.954 82 T HN 0.776 nan 8.240 nan 0.000 0.438 83 D N 1.682 122.118 120.400 0.061 0.000 2.277 83 D HA 0.390 5.032 4.640 0.002 0.000 0.249 83 D C -0.605 175.758 176.300 0.106 0.000 1.134 83 D CA -0.308 53.718 54.000 0.044 0.000 0.863 83 D CB 0.518 41.346 40.800 0.046 0.000 1.143 83 D HN 0.473 nan 8.370 nan 0.000 0.458 84 c N 4.632 123.283 118.600 0.086 0.000 2.298 84 c HA 0.608 5.179 4.570 0.002 0.000 0.323 84 c C -0.056 174.152 174.090 0.198 0.000 1.284 84 c CA -0.839 55.568 56.329 0.130 0.000 1.577 84 c CB 0.074 42.578 42.510 -0.010 0.000 2.249 84 c HN 0.638 nan 8.230 nan 0.000 0.497 85 R N 2.212 122.888 120.500 0.294 0.000 2.513 85 R HA 0.314 4.656 4.340 0.002 0.000 0.301 85 R C -0.348 176.097 176.300 0.242 0.000 0.968 85 R CA -0.295 55.958 56.100 0.254 0.000 0.872 85 R CB 1.040 31.419 30.300 0.131 0.000 1.177 85 R HN 0.894 nan 8.270 nan 0.000 0.444 86 E N 2.616 122.880 120.200 0.107 0.000 2.465 86 E HA -0.025 4.326 4.350 0.002 0.000 0.260 86 E C -0.327 176.186 176.600 -0.144 0.000 0.980 86 E CA 0.155 56.380 56.400 -0.292 0.000 0.927 86 E CB 0.720 30.247 29.700 -0.289 0.000 0.934 86 E HN 0.644 nan 8.360 nan 0.000 0.459 87 T N 1.219 115.666 114.554 -0.178 0.000 2.860 87 T HA 0.168 4.520 4.350 0.002 0.000 0.299 87 T C 1.336 175.993 174.700 -0.072 0.000 1.045 87 T CA -0.340 61.711 62.100 -0.082 0.000 1.071 87 T CB 1.431 70.260 68.868 -0.065 0.000 0.985 87 T HN 0.525 nan 8.240 nan 0.000 0.537 88 G N 0.412 109.189 108.800 -0.038 0.000 2.448 88 G HA2 -0.155 3.807 3.960 0.002 0.000 0.219 88 G HA3 -0.155 3.807 3.960 0.002 0.000 0.219 88 G C 1.516 176.397 174.900 -0.032 0.000 1.127 88 G CA 0.751 45.833 45.100 -0.029 0.000 0.766 88 G HN 1.012 nan 8.290 nan 0.000 0.552 89 S N -0.762 114.916 115.700 -0.036 0.000 2.540 89 S HA 0.319 4.790 4.470 0.002 0.000 0.218 89 S C 0.990 175.565 174.600 -0.041 0.000 0.977 89 S CA 0.397 58.579 58.200 -0.030 0.000 0.918 89 S CB 0.177 63.364 63.200 -0.022 0.000 0.806 89 S HN 0.214 nan 8.310 nan 0.000 0.496 90 S N 2.455 118.114 115.700 -0.069 0.000 2.533 90 S HA 0.295 4.766 4.470 0.002 0.000 0.282 90 S C -0.628 173.943 174.600 -0.048 0.000 1.304 90 S CA -0.151 57.995 58.200 -0.090 0.000 1.063 90 S CB -0.038 63.048 63.200 -0.189 0.000 0.881 90 S HN 0.316 nan 8.310 nan 0.000 0.493 91 K N 4.490 124.876 120.400 -0.023 0.000 2.545 91 K HA 0.128 4.449 4.320 0.002 0.000 0.252 91 K C -0.909 175.721 176.600 0.050 0.000 0.948 91 K CA -0.544 55.756 56.287 0.021 0.000 0.827 91 K CB 1.262 33.770 32.500 0.013 0.000 1.128 91 K HN 0.801 nan 8.250 nan 0.000 0.429 92 Y N 5.343 125.626 120.300 -0.029 0.000 2.805 92 Y HA -0.061 4.490 4.550 0.002 0.000 0.337 92 Y C -0.820 175.075 175.900 -0.009 0.000 1.252 92 Y CA -0.296 57.795 58.100 -0.014 0.000 1.515 92 Y CB 0.662 39.118 38.460 -0.007 0.000 1.305 92 Y HN 0.492 nan 8.280 nan 0.000 0.600 93 P HA -0.010 nan 4.420 nan 0.000 0.245 93 P C -0.871 176.219 177.300 -0.350 0.000 1.212 93 P CA 0.708 63.227 63.100 -0.968 0.000 0.774 93 P CB 0.040 31.266 31.700 -0.789 0.000 0.999 94 N N 0.244 118.838 118.700 -0.177 0.000 3.245 94 N HA 0.124 4.865 4.740 0.002 0.000 0.296 94 N C -0.378 175.104 175.510 -0.046 0.000 1.254 94 N CA -0.416 52.583 53.050 -0.086 0.000 1.190 94 N CB -0.378 38.070 38.487 -0.064 0.000 1.460 94 N HN 0.098 nan 8.380 nan 0.000 0.538 95 c N 1.717 120.311 118.600 -0.011 0.000 2.629 95 c HA 0.504 5.075 4.570 0.002 0.000 0.410 95 c C 1.031 175.090 174.090 -0.052 0.000 1.339 95 c CA -0.754 55.564 56.329 -0.018 0.000 1.810 95 c CB -1.292 41.310 42.510 0.154 0.000 2.549 95 c HN 0.546 nan 8.230 nan 0.000 0.589 96 A N 3.580 126.244 122.820 -0.260 0.000 2.365 96 A HA 0.858 5.179 4.320 0.002 0.000 0.318 96 A C -1.364 175.973 177.584 -0.413 0.000 1.091 96 A CA -0.369 51.566 52.037 -0.170 0.000 0.763 96 A CB 0.768 19.715 19.000 -0.089 0.000 1.248 96 A HN 0.808 nan 8.150 nan 0.000 0.442 97 Y N 0.430 120.750 120.300 0.033 0.000 2.524 97 Y HA 0.486 5.038 4.550 0.003 0.000 0.347 97 Y C 0.184 176.115 175.900 0.051 0.000 1.005 97 Y CA -0.672 57.455 58.100 0.046 0.000 1.025 97 Y CB 2.257 40.754 38.460 0.060 0.000 1.275 97 Y HN 0.709 nan 8.280 nan 0.000 0.460 98 K N 1.520 122.043 120.400 0.205 0.000 2.234 98 K HA 0.411 4.732 4.320 0.002 0.000 0.282 98 K C -0.960 175.747 176.600 0.177 0.000 1.039 98 K CA -0.210 56.166 56.287 0.150 0.000 0.928 98 K CB 0.700 33.259 32.500 0.099 0.000 1.039 98 K HN 0.707 nan 8.250 nan 0.000 0.470 99 T N 3.369 118.014 114.554 0.151 0.000 2.749 99 T HA 0.233 4.584 4.350 0.002 0.000 0.287 99 T C -0.927 173.833 174.700 0.099 0.000 0.970 99 T CA -0.341 61.852 62.100 0.155 0.000 0.980 99 T CB 1.200 70.172 68.868 0.174 0.000 0.924 99 T HN 0.540 nan 8.240 nan 0.000 0.456 100 T N 3.729 118.336 114.554 0.089 0.000 2.906 100 T HA 0.334 4.685 4.350 0.002 0.000 0.302 100 T C -0.347 174.379 174.700 0.043 0.000 1.002 100 T CA -0.756 61.378 62.100 0.057 0.000 0.988 100 T CB 1.614 70.516 68.868 0.057 0.000 0.972 100 T HN 0.442 nan 8.240 nan 0.000 0.447 101 Q N 2.393 122.204 119.800 0.018 0.000 2.327 101 Q HA 0.696 5.037 4.340 0.002 0.000 0.254 101 Q C -0.792 175.222 176.000 0.024 0.000 0.952 101 Q CA -0.156 55.654 55.803 0.012 0.000 0.884 101 Q CB 0.743 29.467 28.738 -0.024 0.000 1.224 101 Q HN 0.902 nan 8.270 nan 0.000 0.422 102 A N 3.872 126.713 122.820 0.035 0.000 2.609 102 A HA 0.634 4.955 4.320 0.002 0.000 0.291 102 A C -1.514 176.091 177.584 0.034 0.000 1.096 102 A CA -0.930 51.127 52.037 0.034 0.000 0.684 102 A CB 1.520 20.544 19.000 0.042 0.000 1.282 102 A HN 0.809 nan 8.150 nan 0.000 0.412 103 N N 1.370 120.084 118.700 0.022 0.000 2.524 103 N HA 0.432 5.173 4.740 0.002 0.000 0.261 103 N C -1.281 174.221 175.510 -0.013 0.000 0.998 103 N CA -0.216 52.836 53.050 0.004 0.000 0.915 103 N CB 1.617 40.101 38.487 -0.006 0.000 1.187 103 N HN 0.559 nan 8.380 nan 0.000 0.507 104 K N 0.540 120.929 120.400 -0.018 0.000 2.509 104 K HA 0.377 4.698 4.320 0.002 0.000 0.266 104 K C -0.813 175.746 176.600 -0.068 0.000 0.987 104 K CA -0.771 55.512 56.287 -0.007 0.000 0.868 104 K CB 2.172 34.719 32.500 0.077 0.000 1.421 104 K HN 0.395 nan 8.250 nan 0.000 0.444 105 H N 1.824 120.924 119.070 0.050 0.000 2.683 105 H HA 0.177 4.735 4.556 0.003 0.000 0.339 105 H C 0.158 175.499 175.328 0.021 0.000 1.081 105 H CA 0.014 56.081 56.048 0.032 0.000 1.432 105 H CB 0.578 30.347 29.762 0.012 0.000 1.462 105 H HN 0.476 nan 8.280 nan 0.000 0.557 106 I N 0.493 121.124 120.570 0.102 0.000 2.566 106 I HA 0.486 4.657 4.170 0.002 0.000 0.303 106 I C -0.405 175.625 176.117 -0.144 0.000 0.983 106 I CA -0.824 60.471 61.300 -0.008 0.000 1.235 106 I CB 1.302 39.355 38.000 0.088 0.000 1.386 106 I HN 0.340 nan 8.210 nan 0.000 0.494 107 I N 5.775 126.123 120.570 -0.369 0.000 2.418 107 I HA 0.442 4.613 4.170 0.002 0.000 0.287 107 I C -0.440 175.398 176.117 -0.464 0.000 1.008 107 I CA -0.911 60.199 61.300 -0.318 0.000 1.104 107 I CB 1.894 39.746 38.000 -0.246 0.000 1.264 107 I HN 0.552 nan 8.210 nan 0.000 0.438 108 V N 2.691 122.446 119.914 -0.265 0.000 2.864 108 V HA 0.920 5.042 4.120 0.002 0.000 0.314 108 V C 0.021 176.056 176.094 -0.099 0.000 1.073 108 V CA -0.719 61.452 62.300 -0.215 0.000 0.956 108 V CB 1.716 33.420 31.823 -0.197 0.000 1.023 108 V HN 0.742 nan 8.190 nan 0.000 0.435 109 A N 2.206 124.987 122.820 -0.066 0.000 2.309 109 A HA 0.744 5.065 4.320 0.002 0.000 0.298 109 A C -0.071 177.426 177.584 -0.146 0.000 1.165 109 A CA -0.303 51.725 52.037 -0.015 0.000 0.821 109 A CB 0.319 19.381 19.000 0.105 0.000 1.102 109 A HN 1.159 nan 8.150 nan 0.000 0.500 110 c N 1.550 120.039 118.600 -0.185 0.000 2.561 110 c HA 0.840 5.412 4.570 0.002 0.000 0.319 110 c C 0.087 173.817 174.090 -0.601 0.000 1.198 110 c CA -0.509 55.459 56.329 -0.602 0.000 1.665 110 c CB 0.888 42.724 42.510 -1.124 0.000 2.258 110 c HN 0.965 nan 8.230 nan 0.000 0.493 111 E N 0.165 120.056 120.200 -0.514 0.000 2.430 111 E HA 0.626 4.977 4.350 0.002 0.000 0.279 111 E C -0.269 176.328 176.600 -0.005 0.000 1.003 111 E CA -0.346 55.990 56.400 -0.105 0.000 0.801 111 E CB 2.312 31.994 29.700 -0.030 0.000 1.313 111 E HN 1.276 nan 8.360 nan 0.000 0.459 112 G N 1.507 110.402 108.800 0.158 0.000 2.710 112 G HA2 -0.162 3.800 3.960 0.002 0.000 0.668 112 G HA3 -0.162 3.800 3.960 0.002 0.000 0.668 112 G C -1.092 173.896 174.900 0.147 0.000 1.320 112 G CA -0.545 44.619 45.100 0.108 0.000 0.860 112 G HN 0.455 nan 8.290 nan 0.000 0.538 113 N N 1.307 120.051 118.700 0.073 0.000 2.540 113 N HA 0.591 5.332 4.740 0.002 0.000 0.275 113 N C -1.501 174.027 175.510 0.030 0.000 1.053 113 N CA -1.037 52.044 53.050 0.053 0.000 0.876 113 N CB 1.114 39.617 38.487 0.027 0.000 1.284 113 N HN 0.744 nan 8.380 nan 0.000 0.518 114 P HA 0.133 nan 4.420 nan 0.000 0.272 114 P C -0.930 176.418 177.300 0.079 0.000 1.230 114 P CA -0.186 62.938 63.100 0.041 0.000 0.788 114 P CB 0.641 32.350 31.700 0.015 0.000 0.949 115 Y N 2.154 122.405 120.300 -0.080 0.000 2.539 115 Y HA 0.343 4.894 4.550 0.002 0.000 0.352 115 Y C 0.174 175.986 175.900 -0.146 0.000 1.004 115 Y CA -0.403 57.631 58.100 -0.110 0.000 1.278 115 Y CB -0.155 38.228 38.460 -0.128 0.000 1.136 115 Y HN 0.238 nan 8.280 nan 0.000 0.528 116 V N 4.122 123.853 119.914 -0.305 0.000 3.102 116 V HA 0.744 4.865 4.120 0.002 0.000 0.312 116 V C -2.978 172.824 176.094 -0.486 0.000 1.135 116 V CA -3.338 58.763 62.300 -0.331 0.000 1.022 116 V CB 2.050 33.755 31.823 -0.195 0.000 1.056 116 V HN 0.467 nan 8.190 nan 0.000 0.436 117 P HA 0.304 nan 4.420 nan 0.000 0.271 117 P C 0.473 177.287 177.300 -0.810 0.000 1.220 117 P CA 0.253 62.836 63.100 -0.861 0.000 0.768 117 P CB 1.077 31.913 31.700 -1.440 0.000 0.848 118 V N -0.278 119.294 119.914 -0.570 0.000 3.485 118 V HA 0.347 4.468 4.120 0.002 0.000 0.280 118 V C 0.102 175.911 176.094 -0.476 0.000 1.495 118 V CA 0.512 62.553 62.300 -0.431 0.000 1.018 118 V CB -0.475 31.067 31.823 -0.468 0.000 0.818 118 V HN 0.457 nan 8.190 nan 0.000 0.436 119 H N -0.352 118.803 119.070 0.142 0.000 3.012 119 H HA 0.489 5.046 4.556 0.002 0.000 0.367 119 H C -1.902 173.573 175.328 0.245 0.000 1.211 119 H CA -0.853 55.354 56.048 0.266 0.000 1.139 119 H CB 2.437 32.269 29.762 0.115 0.000 1.838 119 H HN 0.233 nan 8.280 nan 0.000 0.550 120 F N 1.767 121.778 119.950 0.101 0.000 2.391 120 F HA 0.125 4.652 4.527 0.001 0.000 0.359 120 F C 0.824 176.584 175.800 -0.066 0.000 1.122 120 F CA -0.168 57.748 58.000 -0.140 0.000 1.120 120 F CB 0.697 39.204 39.000 -0.823 0.000 1.142 120 F HN 0.535 nan 8.300 nan 0.000 0.483 121 D N 3.558 123.732 120.400 -0.377 0.000 2.259 121 D HA 0.372 5.013 4.640 0.002 0.000 0.216 121 D C -0.314 175.897 176.300 -0.148 0.000 0.961 121 D CA 1.061 54.951 54.000 -0.182 0.000 0.878 121 D CB 0.504 41.200 40.800 -0.174 0.000 1.009 121 D HN 0.579 nan 8.370 nan 0.000 0.490 122 A N -1.049 121.556 122.820 -0.359 0.000 2.567 122 A HA 0.569 4.890 4.320 0.002 0.000 0.291 122 A C -1.354 176.169 177.584 -0.102 0.000 1.048 122 A CA -0.350 51.632 52.037 -0.091 0.000 0.661 122 A CB 0.855 19.813 19.000 -0.069 0.000 1.288 122 A HN 0.137 nan 8.150 nan 0.000 0.424 123 S N -0.283 115.492 115.700 0.125 0.000 2.513 123 S HA 0.885 5.356 4.470 0.002 0.000 0.299 123 S C -0.150 174.507 174.600 0.095 0.000 1.087 123 S CA 0.016 58.301 58.200 0.142 0.000 1.012 123 S CB 1.117 64.465 63.200 0.247 0.000 1.044 123 S HN 2.270 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.975 119.914 0.102 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.846 31.823 0.039 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556