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 2uxd_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.019 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N 0.825 121.337 120.500 0.020 0.000 2.612 3 R HA 0.449 4.789 4.340 -0.000 0.000 0.273 3 R C 0.149 176.472 176.300 0.038 0.000 1.376 3 R CA -0.086 56.030 56.100 0.027 0.000 1.171 3 R CB -0.677 29.636 30.300 0.021 0.000 1.151 3 R HN 0.629 nan 8.270 nan 0.000 0.560 4 I N 1.989 122.589 120.570 0.050 0.000 2.188 4 I HA -0.112 4.058 4.170 -0.000 0.000 0.237 4 I C 1.517 177.675 176.117 0.067 0.000 1.073 4 I CA 1.118 62.456 61.300 0.063 0.000 1.359 4 I CB -0.212 37.837 38.000 0.080 0.000 1.083 4 I HN 0.643 nan 8.210 nan 0.000 0.412 5 A N 0.264 123.131 122.820 0.078 0.000 3.037 5 A HA 0.470 4.790 4.320 -0.000 0.000 0.192 5 A C 1.111 178.733 177.584 0.064 0.000 2.048 5 A CA 0.326 52.412 52.037 0.082 0.000 0.928 5 A CB -1.230 17.831 19.000 0.102 0.000 1.895 5 A HN 0.335 nan 8.150 nan 0.000 0.777 6 G N -1.597 107.242 108.800 0.065 0.000 2.467 6 G HA2 0.305 4.265 3.960 -0.000 0.000 0.243 6 G HA3 0.305 4.265 3.960 -0.000 0.000 0.243 6 G C 0.652 175.576 174.900 0.040 0.000 1.521 6 G CA 0.558 45.686 45.100 0.047 0.000 1.055 6 G HN 1.597 nan 8.290 nan 0.000 0.553 7 V N -1.310 118.621 119.914 0.029 0.000 2.428 7 V HA 0.231 4.351 4.120 -0.000 0.000 0.297 7 V C -0.455 175.655 176.094 0.028 0.000 1.731 7 V CA 0.227 62.540 62.300 0.021 0.000 1.687 7 V CB -1.546 30.283 31.823 0.011 0.000 1.394 7 V HN 0.335 nan 8.190 nan 0.000 0.474 8 E N 1.463 121.687 120.200 0.040 0.000 2.293 8 E HA 0.740 5.090 4.350 -0.000 0.000 0.270 8 E C -1.083 175.541 176.600 0.040 0.000 0.879 8 E CA -0.767 55.663 56.400 0.050 0.000 0.756 8 E CB 2.903 32.652 29.700 0.083 0.000 1.208 8 E HN 0.434 nan 8.360 nan 0.000 0.428 9 I N 2.664 123.247 120.570 0.022 0.000 2.497 9 I HA 0.244 4.414 4.170 -0.000 0.000 0.284 9 I C -2.196 173.901 176.117 -0.034 0.000 1.060 9 I CA -1.735 59.566 61.300 0.002 0.000 1.071 9 I CB 1.419 39.410 38.000 -0.016 0.000 1.216 9 I HN 0.195 nan 8.210 nan 0.000 0.442 10 P HA 0.352 nan 4.420 nan 0.000 0.272 10 P C -0.663 176.562 177.300 -0.125 0.000 1.254 10 P CA -0.554 62.514 63.100 -0.052 0.000 0.795 10 P CB 0.900 32.635 31.700 0.057 0.000 1.022 11 R N 0.895 121.284 120.500 -0.186 0.000 2.695 11 R HA 0.215 4.555 4.340 -0.000 0.000 0.288 11 R C 0.144 176.391 176.300 -0.088 0.000 1.344 11 R CA -0.175 55.840 56.100 -0.141 0.000 1.005 11 R CB -0.973 29.212 30.300 -0.191 0.000 1.233 11 R HN 0.618 nan 8.270 nan 0.000 0.442 12 N N 1.563 120.240 118.700 -0.039 0.000 2.815 12 N HA -0.232 4.508 4.740 -0.000 0.000 0.247 12 N C -0.996 174.517 175.510 0.005 0.000 1.030 12 N CA 1.662 54.703 53.050 -0.016 0.000 0.881 12 N CB -0.095 38.378 38.487 -0.023 0.000 1.134 12 N HN 0.719 nan 8.380 nan 0.000 0.582 13 K N 0.467 120.879 120.400 0.021 0.000 2.211 13 K HA 0.409 4.729 4.320 -0.000 0.000 0.237 13 K C 0.274 176.910 176.600 0.060 0.000 1.002 13 K CA -0.730 55.590 56.287 0.054 0.000 0.885 13 K CB 1.180 33.745 32.500 0.108 0.000 1.136 13 K HN 0.069 nan 8.250 nan 0.000 0.448 14 R N 0.227 120.762 120.500 0.059 0.000 2.740 14 R HA -0.095 4.245 4.340 -0.000 0.000 0.263 14 R C 1.211 177.551 176.300 0.068 0.000 0.997 14 R CA -0.144 55.987 56.100 0.053 0.000 1.108 14 R CB 0.106 30.434 30.300 0.046 0.000 0.969 14 R HN 0.364 nan 8.270 nan 0.000 0.431 15 V N 1.669 121.619 119.914 0.061 0.000 2.453 15 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 15 V C 1.566 177.706 176.094 0.077 0.000 1.048 15 V CA 2.020 64.364 62.300 0.073 0.000 1.049 15 V CB -0.681 31.182 31.823 0.067 0.000 0.672 15 V HN 0.880 nan 8.190 nan 0.000 0.457 16 D N 0.316 120.753 120.400 0.061 0.000 2.311 16 D HA -0.140 4.500 4.640 -0.000 0.000 0.212 16 D C 1.656 177.980 176.300 0.040 0.000 0.972 16 D CA 1.157 55.188 54.000 0.051 0.000 0.887 16 D CB -0.339 40.484 40.800 0.039 0.000 0.915 16 D HN 0.374 nan 8.370 nan 0.000 0.497 17 V N 0.236 120.184 119.914 0.057 0.000 2.743 17 V HA 0.183 4.303 4.120 -0.000 0.000 0.237 17 V C 2.527 178.692 176.094 0.119 0.000 1.113 17 V CA 0.750 63.081 62.300 0.051 0.000 1.141 17 V CB -0.415 31.449 31.823 0.069 0.000 0.873 17 V HN 0.293 nan 8.190 nan 0.000 0.486 18 A N 0.104 123.042 122.820 0.197 0.000 1.958 18 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 18 A C 2.135 179.909 177.584 0.317 0.000 1.178 18 A CA 1.990 54.217 52.037 0.315 0.000 0.642 18 A CB -0.660 18.436 19.000 0.160 0.000 0.816 18 A HN 0.497 nan 8.150 nan 0.000 0.453 19 L N -0.952 120.371 121.223 0.168 0.000 2.275 19 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 19 L C 2.484 179.404 176.870 0.084 0.000 1.119 19 L CA 1.437 56.357 54.840 0.133 0.000 0.790 19 L CB -0.628 41.496 42.059 0.108 0.000 0.919 19 L HN 0.344 nan 8.230 nan 0.000 0.443 20 T N -1.202 113.354 114.554 0.003 0.000 2.929 20 T HA -0.197 4.153 4.350 -0.000 0.000 0.271 20 T C 1.406 176.012 174.700 -0.158 0.000 1.085 20 T CA 1.072 63.095 62.100 -0.129 0.000 1.125 20 T CB -0.290 68.441 68.868 -0.228 0.000 0.874 20 T HN 0.312 nan 8.240 nan 0.000 0.494 21 Y N 0.750 121.058 120.300 0.013 0.000 2.574 21 Y HA 0.171 4.721 4.550 -0.000 0.000 0.294 21 Y C 1.015 176.942 175.900 0.044 0.000 1.142 21 Y CA -0.188 57.928 58.100 0.027 0.000 1.314 21 Y CB -0.609 37.867 38.460 0.026 0.000 0.991 21 Y HN 0.239 nan 8.280 nan 0.000 0.555 22 I N -0.789 119.870 120.570 0.148 0.000 2.581 22 I HA -0.082 4.088 4.170 -0.000 0.000 0.288 22 I C 1.242 177.429 176.117 0.117 0.000 1.047 22 I CA -0.516 60.862 61.300 0.132 0.000 1.374 22 I CB 0.467 38.530 38.000 0.105 0.000 1.423 22 I HN 0.024 nan 8.210 nan 0.000 0.549 23 Y N 4.573 124.878 120.300 0.009 0.000 2.169 23 Y HA -0.219 4.331 4.550 -0.000 0.000 0.219 23 Y C 2.249 178.117 175.900 -0.054 0.000 0.994 23 Y CA 1.849 59.938 58.100 -0.018 0.000 0.986 23 Y CB -1.032 37.423 38.460 -0.009 0.000 0.961 23 Y HN 0.677 nan 8.280 nan 0.000 0.518 24 G N 0.850 109.514 108.800 -0.226 0.000 2.697 24 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.223 24 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.223 24 G C 0.702 175.382 174.900 -0.367 0.000 1.083 24 G CA 1.032 45.917 45.100 -0.358 0.000 0.722 24 G HN 0.347 nan 8.290 nan 0.000 0.604 25 I N 0.742 121.158 120.570 -0.256 0.000 2.428 25 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 25 I C 0.855 176.820 176.117 -0.253 0.000 1.019 25 I CA -0.259 60.864 61.300 -0.293 0.000 1.351 25 I CB 1.534 39.448 38.000 -0.143 0.000 1.412 25 I HN 0.073 nan 8.210 nan 0.000 0.513 26 G N 3.947 112.580 108.800 -0.279 0.000 2.798 26 G HA2 0.290 4.250 3.960 -0.000 0.000 0.286 26 G HA3 0.290 4.250 3.960 -0.000 0.000 0.286 26 G C 0.325 175.128 174.900 -0.162 0.000 1.389 26 G CA -0.442 44.532 45.100 -0.210 0.000 0.894 26 G HN 0.419 nan 8.290 nan 0.000 0.488 27 K N -0.220 120.106 120.400 -0.123 0.000 2.144 27 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 27 K C 2.641 179.199 176.600 -0.070 0.000 1.047 27 K CA 1.767 58.005 56.287 -0.082 0.000 0.927 27 K CB -0.678 31.781 32.500 -0.069 0.000 0.716 27 K HN 0.487 nan 8.250 nan 0.000 0.454 28 A N 1.358 124.120 122.820 -0.097 0.000 1.835 28 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 28 A C 2.115 179.659 177.584 -0.066 0.000 1.199 28 A CA 1.566 53.556 52.037 -0.078 0.000 0.615 28 A CB -0.542 18.396 19.000 -0.104 0.000 0.838 28 A HN 0.308 nan 8.150 nan 0.000 0.444 29 R N -0.083 120.310 120.500 -0.177 0.000 2.341 29 R HA 0.050 4.390 4.340 -0.000 0.000 0.213 29 R C 2.065 178.381 176.300 0.026 0.000 1.082 29 R CA 0.498 56.485 56.100 -0.189 0.000 1.017 29 R CB -0.470 29.292 30.300 -0.897 0.000 0.860 29 R HN 0.569 nan 8.270 nan 0.000 0.473 30 A N 1.828 124.644 122.820 -0.006 0.000 1.823 30 A HA -0.217 4.103 4.320 -0.000 0.000 0.214 30 A C 1.877 179.523 177.584 0.104 0.000 1.227 30 A CA 1.365 53.430 52.037 0.047 0.000 0.616 30 A CB -0.449 18.556 19.000 0.008 0.000 0.874 30 A HN 0.203 nan 8.150 nan 0.000 0.455 31 K N -0.048 120.397 120.400 0.075 0.000 2.574 31 K HA -0.068 4.252 4.320 -0.000 0.000 0.193 31 K C 1.297 177.969 176.600 0.120 0.000 1.035 31 K CA 1.092 57.429 56.287 0.083 0.000 0.982 31 K CB -0.062 32.470 32.500 0.053 0.000 0.795 31 K HN 0.609 nan 8.250 nan 0.000 0.491 32 E N -1.096 119.203 120.200 0.166 0.000 2.403 32 E HA 0.064 4.414 4.350 -0.000 0.000 0.188 32 E C 0.334 177.171 176.600 0.396 0.000 1.056 32 E CA 0.050 56.593 56.400 0.238 0.000 0.892 32 E CB 0.495 30.335 29.700 0.232 0.000 1.049 32 E HN 0.410 nan 8.360 nan 0.000 0.465 33 A N -0.479 122.560 122.820 0.364 0.000 2.150 33 A HA 0.195 4.515 4.320 -0.000 0.000 0.191 33 A C 1.376 179.116 177.584 0.259 0.000 1.591 33 A CA -0.286 52.031 52.037 0.466 0.000 1.142 33 A CB 0.223 19.545 19.000 0.535 0.000 1.326 33 A HN 0.218 nan 8.150 nan 0.000 0.470 34 L N 0.005 121.333 121.223 0.175 0.000 2.591 34 L HA 0.129 4.469 4.340 -0.000 0.000 0.228 34 L C 2.040 178.947 176.870 0.061 0.000 1.133 34 L CA 0.882 55.784 54.840 0.103 0.000 0.880 34 L CB 0.063 42.174 42.059 0.087 0.000 1.033 34 L HN 0.588 nan 8.230 nan 0.000 0.450 35 E N 0.292 120.534 120.200 0.070 0.000 2.045 35 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 35 E C 1.913 178.499 176.600 -0.023 0.000 0.968 35 E CA 0.235 56.654 56.400 0.032 0.000 0.813 35 E CB 0.402 30.135 29.700 0.054 0.000 0.780 35 E HN 0.120 nan 8.360 nan 0.000 0.455 36 K N 0.411 120.776 120.400 -0.057 0.000 2.032 36 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 36 K C 2.218 178.662 176.600 -0.261 0.000 1.048 36 K CA 1.705 57.855 56.287 -0.229 0.000 0.927 36 K CB -0.884 31.300 32.500 -0.526 0.000 0.712 36 K HN 0.189 nan 8.250 nan 0.000 0.441 37 T N -0.781 113.647 114.554 -0.209 0.000 2.643 37 T HA -0.076 4.274 4.350 -0.000 0.000 0.264 37 T C 1.451 176.105 174.700 -0.077 0.000 1.045 37 T CA 2.207 64.226 62.100 -0.136 0.000 1.155 37 T CB -0.333 68.519 68.868 -0.028 0.000 0.863 37 T HN 0.560 nan 8.240 nan 0.000 0.420 38 G N 0.395 109.172 108.800 -0.038 0.000 2.205 38 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.180 38 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.180 38 G C 0.169 175.067 174.900 -0.003 0.000 1.004 38 G CA -0.330 44.757 45.100 -0.023 0.000 0.670 38 G HN 0.531 nan 8.290 nan 0.000 0.496 39 I N 1.815 122.391 120.570 0.009 0.000 2.648 39 I HA 0.080 4.250 4.170 -0.000 0.000 0.284 39 I C 1.110 177.241 176.117 0.023 0.000 1.153 39 I CA -0.248 61.063 61.300 0.018 0.000 1.426 39 I CB 0.679 38.697 38.000 0.030 0.000 1.381 39 I HN 0.333 nan 8.210 nan 0.000 0.571 40 N N 7.404 126.116 118.700 0.019 0.000 2.411 40 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 40 N C -1.804 173.723 175.510 0.028 0.000 1.266 40 N CA -1.018 52.045 53.050 0.020 0.000 0.889 40 N CB 0.972 39.469 38.487 0.017 0.000 1.069 40 N HN 0.320 nan 8.380 nan 0.000 0.476 41 P HA -0.138 nan 4.420 nan 0.000 0.214 41 P C -0.191 177.130 177.300 0.035 0.000 1.163 41 P CA 1.149 64.271 63.100 0.037 0.000 0.883 41 P CB 0.092 31.812 31.700 0.035 0.000 0.788 42 A N 0.187 123.024 122.820 0.028 0.000 3.048 42 A HA 0.338 4.658 4.320 -0.000 0.000 0.264 42 A C 0.131 177.729 177.584 0.025 0.000 1.796 42 A CA 0.364 52.416 52.037 0.026 0.000 1.445 42 A CB -1.555 17.457 19.000 0.021 0.000 1.074 42 A HN 0.266 nan 8.150 nan 0.000 0.621 43 T N -1.848 112.723 114.554 0.028 0.000 2.971 43 T HA 0.590 4.940 4.350 -0.000 0.000 0.304 43 T C -0.369 174.348 174.700 0.028 0.000 1.038 43 T CA -0.942 61.173 62.100 0.025 0.000 1.007 43 T CB 1.147 70.029 68.868 0.023 0.000 1.055 43 T HN 0.363 nan 8.240 nan 0.000 0.451 44 R N 1.605 122.118 120.500 0.023 0.000 2.585 44 R HA 0.281 4.621 4.340 -0.000 0.000 0.275 44 R C 1.415 177.728 176.300 0.022 0.000 1.018 44 R CA 0.103 56.216 56.100 0.022 0.000 1.072 44 R CB 0.003 30.312 30.300 0.015 0.000 0.953 44 R HN 0.640 nan 8.270 nan 0.000 0.419 45 V N 4.975 124.902 119.914 0.023 0.000 2.515 45 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 45 V C 2.045 178.147 176.094 0.014 0.000 1.058 45 V CA 2.143 64.456 62.300 0.022 0.000 1.064 45 V CB -0.695 31.141 31.823 0.021 0.000 0.675 45 V HN 0.854 nan 8.190 nan 0.000 0.461 46 K N 0.275 120.680 120.400 0.008 0.000 2.218 46 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 46 K C 0.905 177.509 176.600 0.007 0.000 1.046 46 K CA 2.076 58.366 56.287 0.004 0.000 0.933 46 K CB -0.282 32.219 32.500 0.002 0.000 0.728 46 K HN 0.393 nan 8.250 nan 0.000 0.454 47 D N 0.736 121.143 120.400 0.010 0.000 2.368 47 D HA 0.146 4.786 4.640 -0.000 0.000 0.218 47 D C 0.063 176.371 176.300 0.013 0.000 1.112 47 D CA -0.075 53.931 54.000 0.011 0.000 0.834 47 D CB 0.285 41.091 40.800 0.011 0.000 0.953 47 D HN 0.177 nan 8.370 nan 0.000 0.505 48 L N 1.294 122.526 121.223 0.015 0.000 2.426 48 L HA 0.098 4.438 4.340 -0.000 0.000 0.271 48 L C 0.610 177.489 176.870 0.015 0.000 1.169 48 L CA 0.391 55.242 54.840 0.018 0.000 0.836 48 L CB 0.951 43.025 42.059 0.024 0.000 1.112 48 L HN -0.173 nan 8.230 nan 0.000 0.465 49 T N 2.088 116.651 114.554 0.014 0.000 2.884 49 T HA -0.005 4.345 4.350 -0.000 0.000 0.298 49 T C 1.027 175.734 174.700 0.012 0.000 0.998 49 T CA -0.330 61.777 62.100 0.011 0.000 1.124 49 T CB 1.360 70.234 68.868 0.009 0.000 0.931 49 T HN 0.594 nan 8.240 nan 0.000 0.531 50 E N 2.620 122.826 120.200 0.010 0.000 2.209 50 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 50 E C 2.064 178.670 176.600 0.010 0.000 0.993 50 E CA 1.529 57.935 56.400 0.010 0.000 0.819 50 E CB -0.249 29.456 29.700 0.008 0.000 0.745 50 E HN 0.744 nan 8.360 nan 0.000 0.477 51 A N 0.303 123.127 122.820 0.008 0.000 1.930 51 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 51 A C 1.969 179.558 177.584 0.008 0.000 1.176 51 A CA 1.372 53.413 52.037 0.006 0.000 0.632 51 A CB -0.320 18.681 19.000 0.002 0.000 0.819 51 A HN 0.311 nan 8.150 nan 0.000 0.445 52 E N -0.432 119.774 120.200 0.010 0.000 2.076 52 E HA -0.064 4.286 4.350 -0.000 0.000 0.190 52 E C 1.899 178.513 176.600 0.025 0.000 0.979 52 E CA 0.949 57.357 56.400 0.014 0.000 0.807 52 E CB -0.204 29.506 29.700 0.016 0.000 0.761 52 E HN 0.315 nan 8.360 nan 0.000 0.454 53 V N 1.292 121.221 119.914 0.025 0.000 2.469 53 V HA -0.219 3.901 4.120 -0.000 0.000 0.251 53 V C 2.245 178.358 176.094 0.033 0.000 1.064 53 V CA 1.273 63.592 62.300 0.032 0.000 1.066 53 V CB -0.185 31.654 31.823 0.026 0.000 0.667 53 V HN 0.135 nan 8.190 nan 0.000 0.461 54 V N -0.555 119.373 119.914 0.025 0.000 2.548 54 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 54 V C 2.495 178.606 176.094 0.029 0.000 1.055 54 V CA 1.693 64.007 62.300 0.024 0.000 1.065 54 V CB -0.727 31.105 31.823 0.015 0.000 0.681 54 V HN 0.470 nan 8.190 nan 0.000 0.462 55 R N -0.286 120.230 120.500 0.026 0.000 2.066 55 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 55 R C 2.339 178.677 176.300 0.064 0.000 1.131 55 R CA 1.349 57.465 56.100 0.027 0.000 0.955 55 R CB -0.447 29.856 30.300 0.005 0.000 0.851 55 R HN 0.391 nan 8.270 nan 0.000 0.432 56 L N 0.286 121.556 121.223 0.077 0.000 1.990 56 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 56 L C 2.804 179.738 176.870 0.107 0.000 1.072 56 L CA 1.582 56.494 54.840 0.121 0.000 0.755 56 L CB -0.563 41.561 42.059 0.108 0.000 0.889 56 L HN 0.220 nan 8.230 nan 0.000 0.432 57 R N 0.102 120.647 120.500 0.075 0.000 2.136 57 R HA -0.244 4.096 4.340 -0.000 0.000 0.242 57 R C 2.296 178.628 176.300 0.053 0.000 1.131 57 R CA 2.156 58.291 56.100 0.059 0.000 0.937 57 R CB -0.200 30.126 30.300 0.044 0.000 0.863 57 R HN 0.337 nan 8.270 nan 0.000 0.435 58 E N -0.292 119.940 120.200 0.054 0.000 2.033 58 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 58 E C 1.813 178.457 176.600 0.072 0.000 1.011 58 E CA 1.510 57.940 56.400 0.050 0.000 0.815 58 E CB -0.835 28.889 29.700 0.041 0.000 0.755 58 E HN 0.431 nan 8.360 nan 0.000 0.451 59 Y N 2.019 122.271 120.300 -0.079 0.000 2.079 59 Y HA -0.226 4.324 4.550 -0.000 0.000 0.267 59 Y C 2.548 178.321 175.900 -0.212 0.000 1.104 59 Y CA 1.150 59.156 58.100 -0.156 0.000 1.086 59 Y CB -0.884 37.480 38.460 -0.160 0.000 0.989 59 Y HN -0.202 nan 8.280 nan 0.000 0.477 60 V N 1.002 120.776 119.914 -0.233 0.000 2.353 60 V HA -0.413 3.707 4.120 -0.000 0.000 0.260 60 V C 2.297 178.311 176.094 -0.134 0.000 1.091 60 V CA 2.501 64.654 62.300 -0.246 0.000 1.088 60 V CB -0.709 31.172 31.823 0.097 0.000 0.672 60 V HN 0.512 nan 8.190 nan 0.000 0.455 61 E N -0.462 119.696 120.200 -0.069 0.000 2.076 61 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 61 E C 1.795 178.357 176.600 -0.062 0.000 0.979 61 E CA 1.085 57.472 56.400 -0.020 0.000 0.807 61 E CB -0.164 29.543 29.700 0.011 0.000 0.761 61 E HN 0.737 nan 8.360 nan 0.000 0.454 62 N N -0.334 118.303 118.700 -0.106 0.000 2.398 62 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 62 N C 1.258 176.655 175.510 -0.187 0.000 1.122 62 N CA 0.373 53.366 53.050 -0.096 0.000 0.866 62 N CB 0.392 38.854 38.487 -0.042 0.000 0.970 62 N HN -0.049 nan 8.380 nan 0.000 0.462 63 T N -0.906 113.398 114.554 -0.417 0.000 2.985 63 T HA 0.130 4.480 4.350 -0.000 0.000 0.254 63 T C -0.955 173.376 174.700 -0.616 0.000 1.021 63 T CA -0.046 61.655 62.100 -0.664 0.000 0.957 63 T CB 0.312 68.389 68.868 -1.318 0.000 1.047 63 T HN 0.119 nan 8.240 nan 0.000 0.511 64 W N 1.830 123.039 121.300 -0.152 0.000 3.138 64 W HA 0.461 5.121 4.660 -0.000 0.000 0.331 64 W C -0.378 176.105 176.519 -0.059 0.000 1.166 64 W CA -1.570 55.711 57.345 -0.106 0.000 1.212 64 W CB 1.554 30.936 29.460 -0.129 0.000 1.399 64 W HN -0.055 nan 8.180 nan 0.000 0.514 65 K N 3.583 124.105 120.400 0.204 0.000 2.480 65 K HA 0.207 4.527 4.320 -0.000 0.000 0.241 65 K C -0.267 176.405 176.600 0.119 0.000 1.261 65 K CA -0.126 56.234 56.287 0.122 0.000 1.193 65 K CB -0.653 31.898 32.500 0.086 0.000 1.598 65 K HN 0.284 nan 8.250 nan 0.000 0.278 66 L N -1.013 120.294 121.223 0.140 0.000 2.416 66 L HA 0.604 4.944 4.340 -0.000 0.000 0.263 66 L C 0.673 177.653 176.870 0.184 0.000 1.065 66 L CA -0.588 54.339 54.840 0.145 0.000 0.798 66 L CB 0.113 42.241 42.059 0.116 0.000 1.267 66 L HN 0.331 nan 8.230 nan 0.000 0.467 67 E N 0.079 120.458 120.200 0.298 0.000 3.228 67 E HA -0.274 4.076 4.350 -0.000 0.000 0.299 67 E C 1.189 177.830 176.600 0.067 0.000 1.446 67 E CA 1.528 58.051 56.400 0.205 0.000 1.835 67 E CB -1.533 28.237 29.700 0.116 0.000 1.933 67 E HN 1.021 nan 8.360 nan 0.000 0.511 68 G N 1.397 110.198 108.800 0.002 0.000 2.839 68 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.221 68 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.221 68 G C 1.196 176.093 174.900 -0.005 0.000 1.271 68 G CA 2.942 48.024 45.100 -0.030 0.000 0.789 68 G HN 0.712 nan 8.290 nan 0.000 0.659 69 E N 0.426 120.641 120.200 0.026 0.000 2.253 69 E HA -0.176 4.174 4.350 -0.000 0.000 0.202 69 E C 2.426 179.060 176.600 0.056 0.000 1.014 69 E CA 1.169 57.590 56.400 0.034 0.000 0.823 69 E CB -0.352 29.372 29.700 0.040 0.000 0.736 69 E HN 0.512 nan 8.360 nan 0.000 0.478 70 L N 0.506 121.792 121.223 0.105 0.000 2.023 70 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 70 L C 2.741 179.709 176.870 0.162 0.000 1.073 70 L CA 1.213 56.156 54.840 0.171 0.000 0.745 70 L CB -0.080 42.177 42.059 0.331 0.000 0.900 70 L HN 0.067 nan 8.230 nan 0.000 0.435 71 R N -0.084 120.461 120.500 0.074 0.000 2.082 71 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 71 R C 2.258 178.549 176.300 -0.016 0.000 1.136 71 R CA 1.617 57.691 56.100 -0.043 0.000 0.935 71 R CB -0.782 29.364 30.300 -0.256 0.000 0.842 71 R HN 0.459 nan 8.270 nan 0.000 0.430 72 A N 0.920 123.723 122.820 -0.027 0.000 2.076 72 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 72 A C 2.025 179.607 177.584 -0.003 0.000 1.160 72 A CA 1.563 53.589 52.037 -0.019 0.000 0.653 72 A CB -0.435 18.554 19.000 -0.019 0.000 0.801 72 A HN 0.486 nan 8.150 nan 0.000 0.455 73 E N -0.227 119.983 120.200 0.016 0.000 2.016 73 E HA -0.102 4.248 4.350 -0.000 0.000 0.190 73 E C 1.864 178.471 176.600 0.011 0.000 0.985 73 E CA 1.415 57.826 56.400 0.019 0.000 0.802 73 E CB -0.054 29.667 29.700 0.036 0.000 0.762 73 E HN 0.340 nan 8.360 nan 0.000 0.448 74 V N 1.539 121.469 119.914 0.026 0.000 2.358 74 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 74 V C 2.527 178.610 176.094 -0.019 0.000 1.047 74 V CA 1.616 63.923 62.300 0.012 0.000 1.035 74 V CB -0.943 30.907 31.823 0.045 0.000 0.658 74 V HN 0.402 nan 8.190 nan 0.000 0.452 75 A N 0.529 123.340 122.820 -0.016 0.000 1.873 75 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 75 A C 2.329 179.885 177.584 -0.047 0.000 1.193 75 A CA 2.477 54.493 52.037 -0.036 0.000 0.629 75 A CB -0.851 18.129 19.000 -0.034 0.000 0.826 75 A HN 0.630 nan 8.150 nan 0.000 0.447 76 A N -0.638 122.162 122.820 -0.033 0.000 2.169 76 A HA -0.047 4.273 4.320 -0.000 0.000 0.212 76 A C 1.861 179.422 177.584 -0.037 0.000 1.153 76 A CA 1.129 53.146 52.037 -0.033 0.000 0.756 76 A CB -0.583 18.404 19.000 -0.020 0.000 0.813 76 A HN 0.617 nan 8.150 nan 0.000 0.471 77 N N 0.345 119.021 118.700 -0.039 0.000 2.459 77 N HA -0.050 4.690 4.740 -0.000 0.000 0.181 77 N C 1.360 176.827 175.510 -0.072 0.000 1.046 77 N CA 1.084 54.110 53.050 -0.040 0.000 0.904 77 N CB -0.078 38.392 38.487 -0.028 0.000 0.964 77 N HN 0.575 nan 8.380 nan 0.000 0.444 78 I N 0.097 120.599 120.570 -0.113 0.000 2.729 78 I HA -0.070 4.100 4.170 -0.000 0.000 0.256 78 I C 2.298 178.332 176.117 -0.138 0.000 1.115 78 I CA 0.156 61.335 61.300 -0.201 0.000 1.446 78 I CB -0.288 37.507 38.000 -0.342 0.000 1.176 78 I HN -0.067 nan 8.210 nan 0.000 0.446 79 K N 2.042 122.384 120.400 -0.096 0.000 2.362 79 K HA -0.235 4.085 4.320 -0.000 0.000 0.202 79 K C 2.003 178.579 176.600 -0.040 0.000 1.045 79 K CA 1.354 57.606 56.287 -0.057 0.000 0.936 79 K CB -0.221 32.254 32.500 -0.041 0.000 0.747 79 K HN 0.271 nan 8.250 nan 0.000 0.467 80 R N 0.908 121.382 120.500 -0.044 0.000 2.082 80 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 80 R C 2.140 178.430 176.300 -0.017 0.000 1.140 80 R CA 1.711 57.796 56.100 -0.026 0.000 0.920 80 R CB -0.504 29.782 30.300 -0.024 0.000 0.828 80 R HN 0.250 nan 8.270 nan 0.000 0.430 81 L N -0.358 120.853 121.223 -0.020 0.000 2.762 81 L HA 0.134 4.474 4.340 -0.000 0.000 0.250 81 L C 1.491 178.367 176.870 0.010 0.000 1.160 81 L CA 0.096 54.938 54.840 0.003 0.000 0.951 81 L CB -0.094 41.976 42.059 0.017 0.000 1.148 81 L HN 0.291 nan 8.230 nan 0.000 0.424 82 M N -0.296 119.302 119.600 -0.005 0.000 2.534 82 M HA 0.065 4.545 4.480 -0.000 0.000 0.263 82 M C 0.803 177.108 176.300 0.007 0.000 1.152 82 M CA 0.916 56.218 55.300 0.004 0.000 1.145 82 M CB 0.055 32.648 32.600 -0.012 0.000 1.333 82 M HN 0.371 nan 8.290 nan 0.000 0.477 83 D N 0.411 120.814 120.400 0.004 0.000 2.398 83 D HA 0.167 4.807 4.640 -0.000 0.000 0.210 83 D C 1.450 177.756 176.300 0.010 0.000 1.094 83 D CA 0.262 54.266 54.000 0.006 0.000 0.839 83 D CB 0.881 41.682 40.800 0.002 0.000 0.963 83 D HN 0.441 nan 8.370 nan 0.000 0.506 84 I N -1.924 118.654 120.570 0.013 0.000 3.810 84 I HA 0.312 4.482 4.170 -0.000 0.000 0.322 84 I C 0.764 176.896 176.117 0.024 0.000 1.288 84 I CA -0.051 61.260 61.300 0.017 0.000 1.143 84 I CB -0.316 37.694 38.000 0.018 0.000 1.012 84 I HN -0.171 nan 8.210 nan 0.000 0.423 85 G N 2.145 110.960 108.800 0.025 0.000 2.352 85 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.283 85 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.283 85 G C -0.186 174.742 174.900 0.047 0.000 0.946 85 G CA 0.296 45.416 45.100 0.032 0.000 1.317 85 G HN 0.703 nan 8.290 nan 0.000 0.478 86 C N 1.909 121.241 119.300 0.054 0.000 2.561 86 C HA 0.709 5.169 4.460 -0.000 0.000 0.319 86 C C 1.780 176.832 174.990 0.103 0.000 1.198 86 C CA -0.660 58.408 59.018 0.082 0.000 1.665 86 C CB 0.965 28.748 27.740 0.073 0.000 2.258 86 C HN 0.767 nan 8.230 nan 0.000 0.493 87 Y N 3.661 123.972 120.300 0.018 0.000 2.030 87 Y HA -0.145 4.405 4.550 -0.000 0.000 0.274 87 Y C 2.475 178.384 175.900 0.014 0.000 1.153 87 Y CA 2.581 60.687 58.100 0.011 0.000 1.115 87 Y CB -0.363 38.099 38.460 0.005 0.000 0.969 87 Y HN 0.812 nan 8.280 nan 0.000 0.488 88 R N 0.196 120.678 120.500 -0.030 0.000 2.397 88 R HA -0.083 4.257 4.340 -0.000 0.000 0.213 88 R C 1.583 177.854 176.300 -0.049 0.000 1.102 88 R CA 1.060 57.086 56.100 -0.124 0.000 1.040 88 R CB -0.708 29.637 30.300 0.075 0.000 0.844 88 R HN 0.600 nan 8.270 nan 0.000 0.478 89 G N -0.824 107.960 108.800 -0.026 0.000 2.781 89 G HA2 0.036 3.996 3.960 -0.000 0.000 0.208 89 G HA3 0.036 3.996 3.960 -0.000 0.000 0.208 89 G C 1.175 176.081 174.900 0.010 0.000 1.099 89 G CA -0.329 44.812 45.100 0.069 0.000 0.776 89 G HN 0.184 nan 8.290 nan 0.000 0.532 90 L N 0.576 121.745 121.223 -0.091 0.000 2.109 90 L HA -0.012 4.328 4.340 -0.000 0.000 0.207 90 L C 3.007 179.794 176.870 -0.138 0.000 1.086 90 L CA 0.547 55.333 54.840 -0.090 0.000 0.760 90 L CB -0.297 41.708 42.059 -0.091 0.000 0.910 90 L HN 0.046 nan 8.230 nan 0.000 0.437 91 R N -0.349 119.986 120.500 -0.274 0.000 2.103 91 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 91 R C 2.001 178.144 176.300 -0.262 0.000 1.142 91 R CA 1.360 57.271 56.100 -0.315 0.000 0.960 91 R CB -1.389 28.635 30.300 -0.460 0.000 0.858 91 R HN 0.507 nan 8.270 nan 0.000 0.439 92 H N 0.499 119.512 119.070 -0.094 0.000 2.521 92 H HA 0.074 4.630 4.556 -0.000 0.000 0.286 92 H C 1.922 177.222 175.328 -0.047 0.000 1.034 92 H CA 0.818 56.830 56.048 -0.059 0.000 1.278 92 H CB 0.171 29.904 29.762 -0.049 0.000 1.386 92 H HN 0.248 nan 8.280 nan 0.000 0.567 93 R N 0.081 120.603 120.500 0.038 0.000 2.156 93 R HA 0.105 4.445 4.340 -0.000 0.000 0.207 93 R C 2.095 178.391 176.300 -0.007 0.000 1.040 93 R CA 0.259 56.370 56.100 0.017 0.000 1.013 93 R CB 0.288 30.593 30.300 0.008 0.000 0.931 93 R HN 0.136 nan 8.270 nan 0.000 0.465 94 R N -0.290 120.190 120.500 -0.034 0.000 2.223 94 R HA 0.106 4.446 4.340 -0.000 0.000 0.198 94 R C 0.620 176.897 176.300 -0.038 0.000 0.984 94 R CA 0.670 56.749 56.100 -0.036 0.000 1.018 94 R CB 0.672 30.943 30.300 -0.049 0.000 0.945 94 R HN 0.363 nan 8.270 nan 0.000 0.479 95 G N 1.242 110.011 108.800 -0.051 0.000 2.165 95 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 95 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 95 G C -0.225 174.635 174.900 -0.066 0.000 1.035 95 G CA -0.310 44.763 45.100 -0.045 0.000 0.744 95 G HN 0.089 nan 8.290 nan 0.000 0.501 96 L N 0.701 121.859 121.223 -0.108 0.000 2.322 96 L HA 0.597 4.937 4.340 -0.000 0.000 0.269 96 L C -1.476 175.301 176.870 -0.155 0.000 1.012 96 L CA -2.701 52.074 54.840 -0.110 0.000 0.815 96 L CB 1.842 43.839 42.059 -0.104 0.000 1.295 96 L HN -0.068 nan 8.230 nan 0.000 0.438 97 P HA -0.043 nan 4.420 nan 0.000 0.270 97 P C 0.005 177.205 177.300 -0.167 0.000 1.221 97 P CA 0.006 63.038 63.100 -0.114 0.000 0.788 97 P CB 1.058 32.722 31.700 -0.060 0.000 0.904 98 V N 0.475 120.297 119.914 -0.153 0.000 3.451 98 V HA 0.183 4.303 4.120 -0.000 0.000 0.288 98 V C 1.441 177.508 176.094 -0.046 0.000 1.502 98 V CA 0.423 62.625 62.300 -0.163 0.000 1.026 98 V CB -0.349 31.337 31.823 -0.229 0.000 0.840 98 V HN 0.472 nan 8.190 nan 0.000 0.437 99 R N 1.436 121.925 120.500 -0.018 0.000 2.831 99 R HA 0.441 4.781 4.340 -0.000 0.000 0.337 99 R C 1.068 177.385 176.300 0.027 0.000 1.200 99 R CA 0.357 56.466 56.100 0.015 0.000 1.088 99 R CB 0.598 30.903 30.300 0.009 0.000 1.397 99 R HN 0.403 nan 8.270 nan 0.000 0.581 100 G N 1.993 110.822 108.800 0.047 0.000 2.333 100 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.296 100 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.296 100 G C -0.384 174.534 174.900 0.029 0.000 1.059 100 G CA 0.066 45.198 45.100 0.054 0.000 1.050 100 G HN 0.368 nan 8.290 nan 0.000 0.508 101 Q N -1.022 118.789 119.800 0.019 0.000 2.301 101 Q HA 0.663 5.003 4.340 -0.000 0.000 0.267 101 Q C 0.578 176.584 176.000 0.010 0.000 1.035 101 Q CA -0.986 54.822 55.803 0.009 0.000 0.856 101 Q CB 1.159 29.896 28.738 -0.002 0.000 1.337 101 Q HN 0.684 nan 8.270 nan 0.000 0.450 102 R N -0.429 120.075 120.500 0.006 0.000 2.590 102 R HA 0.237 4.577 4.340 -0.000 0.000 0.274 102 R C -0.502 175.800 176.300 0.002 0.000 1.061 102 R CA 0.237 56.341 56.100 0.006 0.000 1.081 102 R CB 0.248 30.551 30.300 0.004 0.000 0.984 102 R HN 0.547 nan 8.270 nan 0.000 0.448 103 T N 2.133 116.689 114.554 0.004 0.000 3.132 103 T HA 0.146 4.496 4.350 -0.000 0.000 0.274 103 T C 1.103 175.803 174.700 -0.001 0.000 1.011 103 T CA -0.334 61.765 62.100 -0.001 0.000 0.899 103 T CB -0.069 68.799 68.868 -0.001 0.000 1.089 103 T HN 0.673 nan 8.240 nan 0.000 0.543 104 R N 1.072 121.573 120.500 0.001 0.000 2.100 104 R HA 0.022 4.362 4.340 -0.000 0.000 0.220 104 R C 1.338 177.637 176.300 -0.001 0.000 1.091 104 R CA 1.276 57.377 56.100 0.001 0.000 0.986 104 R CB 0.141 30.442 30.300 0.002 0.000 0.888 104 R HN 0.227 nan 8.270 nan 0.000 0.444 105 T N 0.336 114.890 114.554 -0.001 0.000 3.422 105 T HA 0.164 4.514 4.350 -0.000 0.000 0.192 105 T C 0.835 175.533 174.700 -0.003 0.000 0.857 105 T CA -0.165 61.934 62.100 -0.002 0.000 1.400 105 T CB -0.470 68.397 68.868 -0.002 0.000 1.864 105 T HN 0.142 nan 8.240 nan 0.000 0.415 106 N N 1.981 120.679 118.700 -0.004 0.000 2.052 106 N HA 0.153 4.893 4.740 -0.000 0.000 0.213 106 N C 1.110 176.616 175.510 -0.007 0.000 1.207 106 N CA 1.195 54.242 53.050 -0.005 0.000 0.952 106 N CB -0.948 37.536 38.487 -0.005 0.000 0.987 106 N HN 0.696 nan 8.380 nan 0.000 0.392 107 A N -0.693 122.122 122.820 -0.009 0.000 2.739 107 A HA -0.215 4.105 4.320 -0.000 0.000 0.296 107 A C 1.252 178.829 177.584 -0.012 0.000 1.488 107 A CA 0.880 52.909 52.037 -0.013 0.000 0.746 107 A CB -1.210 17.781 19.000 -0.015 0.000 1.047 107 A HN 0.412 nan 8.150 nan 0.000 0.477 108 R N -0.468 120.026 120.500 -0.009 0.000 2.057 108 R HA 0.002 4.342 4.340 -0.000 0.000 0.224 108 R C 2.190 178.485 176.300 -0.008 0.000 1.136 108 R CA 1.687 57.782 56.100 -0.008 0.000 0.968 108 R CB -1.470 28.826 30.300 -0.006 0.000 0.863 108 R HN 0.636 nan 8.270 nan 0.000 0.433 109 T N 1.627 116.176 114.554 -0.008 0.000 2.680 109 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 109 T C 1.931 176.627 174.700 -0.008 0.000 1.033 109 T CA 2.105 64.201 62.100 -0.006 0.000 1.152 109 T CB -0.138 68.727 68.868 -0.005 0.000 0.859 109 T HN 0.088 nan 8.240 nan 0.000 0.452 110 R N 0.864 121.355 120.500 -0.014 0.000 2.055 110 R HA 0.093 4.433 4.340 -0.000 0.000 0.228 110 R C 2.396 178.684 176.300 -0.019 0.000 1.143 110 R CA 1.497 57.584 56.100 -0.021 0.000 0.945 110 R CB -0.203 30.074 30.300 -0.037 0.000 0.841 110 R HN 0.323 nan 8.270 nan 0.000 0.429 111 K N -1.232 119.156 120.400 -0.019 0.000 1.969 111 K HA 0.083 4.403 4.320 -0.000 0.000 0.216 111 K C 0.734 177.328 176.600 -0.010 0.000 1.048 111 K CA 1.356 57.633 56.287 -0.016 0.000 0.948 111 K CB -0.287 32.204 32.500 -0.014 0.000 0.726 111 K HN 0.417 nan 8.250 nan 0.000 0.442 112 G N -0.361 108.435 108.800 -0.007 0.000 2.357 112 G HA2 0.016 3.976 3.960 -0.000 0.000 0.289 112 G HA3 0.016 3.976 3.960 -0.000 0.000 0.289 112 G C -2.931 171.966 174.900 -0.004 0.000 1.302 112 G CA -1.244 43.853 45.100 -0.005 0.000 0.936 112 G HN -0.057 nan 8.290 nan 0.000 0.513 113 P HA 0.222 nan 4.420 nan 0.000 0.269 113 P C -0.022 177.277 177.300 -0.003 0.000 1.205 113 P CA 0.133 63.232 63.100 -0.002 0.000 0.780 113 P CB 0.239 31.938 31.700 -0.002 0.000 0.858 114 R N 1.825 122.323 120.500 -0.003 0.000 2.351 114 R HA 0.123 4.463 4.340 -0.000 0.000 0.318 114 R C -0.176 176.123 176.300 -0.002 0.000 1.055 114 R CA 0.050 56.149 56.100 -0.003 0.000 0.968 114 R CB 0.045 30.344 30.300 -0.002 0.000 0.974 114 R HN 0.300 nan 8.270 nan 0.000 0.439 115 K N 2.076 122.474 120.400 -0.003 0.000 2.354 115 K HA 0.173 4.493 4.320 -0.000 0.000 0.257 115 K C -0.664 175.935 176.600 -0.002 0.000 1.062 115 K CA -0.223 56.062 56.287 -0.002 0.000 0.971 115 K CB 1.633 34.132 32.500 -0.002 0.000 1.305 115 K HN 0.303 nan 8.250 nan 0.000 0.449 116 T N 2.195 116.748 114.554 -0.002 0.000 2.749 116 T HA 0.103 4.453 4.350 -0.000 0.000 0.295 116 T C 1.532 176.231 174.700 -0.001 0.000 0.936 116 T CA -0.691 61.408 62.100 -0.001 0.000 1.060 116 T CB 0.825 69.692 68.868 -0.001 0.000 0.904 116 T HN 0.361 nan 8.240 nan 0.000 0.500 117 V N 2.046 121.959 119.914 -0.001 0.000 2.355 117 V HA 0.549 4.669 4.120 -0.000 0.000 0.224 117 V C 1.313 177.406 176.094 -0.001 0.000 1.073 117 V CA 1.117 63.416 62.300 -0.001 0.000 1.059 117 V CB -1.141 30.682 31.823 -0.001 0.000 0.678 117 V HN 0.939 nan 8.190 nan 0.000 0.479 118 A N -1.705 121.115 122.820 -0.001 0.000 1.717 118 A HA 0.708 5.028 4.320 -0.000 0.000 0.130 118 A C 1.271 178.855 177.584 -0.000 0.000 1.521 118 A CA 1.262 53.299 52.037 -0.000 0.000 2.623 118 A CB -0.004 18.995 19.000 -0.000 0.000 2.723 118 A HN 1.892 nan 8.150 nan 0.000 1.296 119 G N -0.674 108.126 108.800 -0.000 0.000 1.838 119 G HA2 0.326 4.285 3.960 -0.000 0.000 0.067 119 G HA3 0.326 4.285 3.960 -0.000 0.000 0.067 119 G C -0.006 174.894 174.900 -0.000 0.000 1.666 119 G CA 1.010 46.110 45.100 -0.000 0.000 1.135 119 G HN 0.978 nan 8.290 nan 0.000 0.333 120 K N -1.950 118.450 120.400 -0.000 0.000 2.441 120 K HA 0.465 4.785 4.320 -0.000 0.000 0.288 120 K C -0.323 176.277 176.600 -0.000 0.000 0.692 120 K CA 0.079 56.366 56.287 -0.000 0.000 0.566 120 K CB -0.042 32.458 32.500 -0.000 0.000 1.286 120 K HN 0.189 nan 8.250 nan 0.000 0.371 121 K N 0.124 120.524 120.400 -0.000 0.000 2.556 121 K HA 0.248 4.568 4.320 -0.000 0.000 0.201 121 K C -0.353 176.247 176.600 -0.000 0.000 1.423 121 K CA 0.019 56.306 56.287 -0.000 0.000 1.010 121 K CB 0.318 32.818 32.500 -0.000 0.000 1.409 121 K HN 0.104 nan 8.250 nan 0.000 0.538 122 K N 1.031 121.431 120.400 -0.000 0.000 2.095 122 K HA 0.719 5.039 4.320 -0.000 0.000 0.252 122 K C -1.126 175.474 176.600 -0.000 0.000 0.977 122 K CA -0.081 56.206 56.287 -0.000 0.000 0.900 122 K CB 1.327 33.827 32.500 -0.000 0.000 1.060 122 K HN 0.253 nan 8.250 nan 0.000 0.449 123 A N 2.152 124.972 122.820 -0.000 0.000 2.429 123 A HA -0.047 4.273 4.320 -0.000 0.000 0.684 123 A C -2.484 175.100 177.584 -0.000 0.000 0.143 123 A CA -0.340 51.697 52.037 -0.000 0.000 0.046 123 A CB -1.979 17.021 19.000 -0.000 0.000 3.961 123 A HN 0.536 nan 8.150 nan 0.000 0.546 124 P HA 0.457 nan 4.420 nan 0.000 0.276 124 P C 0.538 177.838 177.300 -0.000 0.000 1.253 124 P CA -0.288 62.812 63.100 -0.000 0.000 0.766 124 P CB 0.606 32.306 31.700 -0.000 0.000 0.845 125 R N 1.703 122.203 120.500 -0.000 0.000 2.849 125 R HA 0.131 4.471 4.340 -0.000 0.000 0.238 125 R C 0.120 176.420 176.300 -0.000 0.000 1.403 125 R CA 0.235 56.335 56.100 -0.000 0.000 1.303 125 R CB -0.844 29.456 30.300 -0.000 0.000 1.191 125 R HN 0.299 nan 8.270 nan 0.000 0.533 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543