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 2j0t_1_D DATA FIRST_RESID 1 DATA SEQUENCE cTcVPPHPQT AFcNSDLVIR AKFVGTPEVN QTTLYQRYEI KMTKMYKGFQ DATA SEQUENCE ALGDAADIRF VYTPAMESVc GYFHRSHNRS EEFLIAGKLQ DGLLHITTcS DATA SEQUENCE FVAPWNSLSL AQRRGFTKTY TVGc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.105 174.090 0.024 0.000 1.270 1 c CA 0.000 56.343 56.329 0.024 0.000 1.963 1 c CB 0.000 42.533 42.510 0.038 0.000 2.134 2 T N 4.738 119.311 114.554 0.030 0.000 2.812 2 T HA 0.685 5.035 4.350 0.001 0.000 0.282 2 T C -0.539 174.187 174.700 0.043 0.000 0.990 2 T CA -0.325 61.794 62.100 0.031 0.000 0.960 2 T CB 0.882 69.765 68.868 0.025 0.000 0.948 2 T HN 0.843 nan 8.240 nan 0.000 0.438 3 c N 2.344 120.974 118.600 0.049 0.000 2.498 3 c HA 0.680 5.250 4.570 0.001 0.000 0.316 3 c C 0.450 174.576 174.090 0.060 0.000 1.209 3 c CA -1.057 55.309 56.329 0.062 0.000 1.518 3 c CB 1.229 43.786 42.510 0.078 0.000 2.147 3 c HN 0.780 nan 8.230 nan 0.000 0.483 4 V N 5.061 125.013 119.914 0.064 0.000 2.408 4 V HA 0.355 4.476 4.120 0.001 0.000 0.267 4 V C -2.168 173.980 176.094 0.090 0.000 1.047 4 V CA -1.070 61.271 62.300 0.068 0.000 0.937 4 V CB 0.799 32.657 31.823 0.060 0.000 0.999 4 V HN 0.890 nan 8.190 nan 0.000 0.472 5 P HA 0.257 nan 4.420 nan 0.000 0.267 5 P C -2.577 174.822 177.300 0.166 0.000 1.209 5 P CA -0.705 62.473 63.100 0.130 0.000 0.763 5 P CB -0.101 31.666 31.700 0.111 0.000 0.816 6 P HA 0.070 nan 4.420 nan 0.000 0.280 6 P C -0.307 177.120 177.300 0.210 0.000 1.244 6 P CA -0.026 63.193 63.100 0.198 0.000 0.784 6 P CB 0.590 32.408 31.700 0.197 0.000 0.913 7 H N 4.323 123.408 119.070 0.026 0.000 2.848 7 H HA 0.045 4.602 4.556 0.000 0.000 0.341 7 H C -1.387 173.769 175.328 -0.287 0.000 1.060 7 H CA -1.088 54.919 56.048 -0.068 0.000 1.444 7 H CB 0.797 30.505 29.762 -0.091 0.000 1.446 7 H HN 0.208 nan 8.280 nan 0.000 0.583 8 P HA -0.213 nan 4.420 nan 0.000 0.218 8 P C 1.271 177.989 177.300 -0.971 0.000 1.152 8 P CA 1.640 64.192 63.100 -0.914 0.000 0.857 8 P CB 0.252 31.476 31.700 -0.793 0.000 0.787 9 Q N -1.474 117.821 119.800 -0.841 0.000 1.985 9 Q HA -0.187 4.153 4.340 0.001 0.000 0.207 9 Q C 2.349 178.132 176.000 -0.362 0.000 0.996 9 Q CA 2.256 57.559 55.803 -0.833 0.000 0.851 9 Q CB -1.270 27.245 28.738 -0.371 0.000 0.921 9 Q HN 0.194 nan 8.270 nan 0.000 0.418 10 T N -0.268 114.183 114.554 -0.172 0.000 2.962 10 T HA -0.007 4.344 4.350 0.001 0.000 0.270 10 T C 1.640 176.332 174.700 -0.014 0.000 1.088 10 T CA 0.963 63.028 62.100 -0.060 0.000 1.127 10 T CB -0.125 68.728 68.868 -0.025 0.000 0.883 10 T HN 0.378 nan 8.240 nan 0.000 0.493 11 A N -0.094 122.701 122.820 -0.042 0.000 1.968 11 A HA 0.126 4.446 4.320 0.001 0.000 0.217 11 A C 1.909 179.543 177.584 0.085 0.000 1.169 11 A CA 0.899 52.954 52.037 0.030 0.000 0.638 11 A CB -0.879 18.131 19.000 0.017 0.000 0.812 11 A HN 0.622 nan 8.150 nan 0.000 0.446 12 F N 0.433 120.328 119.950 -0.092 0.000 2.102 12 F HA -0.238 4.289 4.527 0.000 0.000 0.298 12 F C 2.369 178.194 175.800 0.041 0.000 1.105 12 F CA 2.034 60.044 58.000 0.018 0.000 1.239 12 F CB -0.311 38.651 39.000 -0.063 0.000 0.991 12 F HN 0.307 nan 8.300 nan 0.000 0.474 13 c N 0.473 119.198 118.600 0.209 0.000 2.450 13 c HA -0.089 4.481 4.570 0.001 0.000 0.279 13 c C 2.402 176.516 174.090 0.040 0.000 1.335 13 c CA 0.911 57.317 56.329 0.129 0.000 1.749 13 c CB -1.462 41.122 42.510 0.123 0.000 1.963 13 c HN 0.502 nan 8.230 nan 0.000 0.501 14 N N 1.258 119.981 118.700 0.038 0.000 2.207 14 N HA -0.012 4.728 4.740 0.001 0.000 0.182 14 N C 0.852 176.374 175.510 0.020 0.000 1.020 14 N CA 0.677 53.746 53.050 0.032 0.000 0.858 14 N CB -0.382 38.132 38.487 0.045 0.000 0.991 14 N HN 0.377 nan 8.380 nan 0.000 0.427 15 S N 0.790 116.496 115.700 0.010 0.000 2.593 15 S HA 0.084 4.555 4.470 0.001 0.000 0.269 15 S C 0.532 175.108 174.600 -0.040 0.000 1.334 15 S CA -0.385 57.817 58.200 0.004 0.000 1.015 15 S CB 0.905 64.119 63.200 0.023 0.000 0.912 15 S HN 0.193 nan 8.310 nan 0.000 0.541 16 D N 0.060 120.452 120.400 -0.014 0.000 2.324 16 D HA 0.191 4.831 4.640 0.001 0.000 0.212 16 D C -0.374 175.904 176.300 -0.035 0.000 0.984 16 D CA 0.667 54.652 54.000 -0.024 0.000 0.885 16 D CB 0.076 40.880 40.800 0.006 0.000 0.996 16 D HN 0.151 nan 8.370 nan 0.000 0.505 17 L N 0.865 122.080 121.223 -0.014 0.000 2.404 17 L HA 0.259 4.599 4.340 0.001 0.000 0.272 17 L C -0.253 176.630 176.870 0.021 0.000 0.980 17 L CA -0.753 54.085 54.840 -0.003 0.000 0.836 17 L CB 2.385 44.451 42.059 0.011 0.000 1.238 17 L HN -0.208 nan 8.230 nan 0.000 0.408 18 V N 2.525 122.462 119.914 0.038 0.000 2.412 18 V HA 0.467 4.587 4.120 0.001 0.000 0.270 18 V C 0.352 176.571 176.094 0.208 0.000 1.169 18 V CA -0.576 61.803 62.300 0.132 0.000 1.319 18 V CB -0.683 31.266 31.823 0.210 0.000 1.467 18 V HN 0.591 nan 8.190 nan 0.000 0.535 19 I N -0.812 119.827 120.570 0.115 0.000 3.021 19 I HA 0.868 5.039 4.170 0.001 0.000 0.303 19 I C 0.485 176.651 176.117 0.083 0.000 1.044 19 I CA -0.538 60.808 61.300 0.076 0.000 1.266 19 I CB 0.794 38.783 38.000 -0.018 0.000 1.447 19 I HN 0.465 nan 8.210 nan 0.000 0.593 20 R N 3.017 123.521 120.500 0.007 0.000 2.387 20 R HA 0.908 5.249 4.340 0.001 0.000 0.314 20 R C -0.661 175.596 176.300 -0.072 0.000 0.958 20 R CA -0.161 55.918 56.100 -0.035 0.000 0.846 20 R CB 0.753 30.949 30.300 -0.174 0.000 1.147 20 R HN 1.274 nan 8.270 nan 0.000 0.447 21 A N 0.280 123.091 122.820 -0.014 0.000 2.602 21 A HA 0.945 5.265 4.320 0.001 0.000 0.290 21 A C -0.665 176.946 177.584 0.046 0.000 1.114 21 A CA -0.198 51.802 52.037 -0.062 0.000 0.683 21 A CB 1.186 20.077 19.000 -0.182 0.000 1.281 21 A HN 1.559 nan 8.150 nan 0.000 0.416 22 K N 0.347 120.737 120.400 -0.016 0.000 2.324 22 K HA 0.722 5.042 4.320 0.001 0.000 0.253 22 K C -1.113 175.469 176.600 -0.030 0.000 0.932 22 K CA -0.595 55.768 56.287 0.127 0.000 0.799 22 K CB 0.975 33.545 32.500 0.117 0.000 1.154 22 K HN 0.665 nan 8.250 nan 0.000 0.425 23 F N 2.434 122.353 119.950 -0.052 0.000 2.445 23 F HA 0.152 4.680 4.527 0.001 0.000 0.359 23 F C 1.779 177.549 175.800 -0.050 0.000 1.101 23 F CA -0.390 57.511 58.000 -0.165 0.000 1.177 23 F CB 1.252 39.965 39.000 -0.478 0.000 1.110 23 F HN 0.362 nan 8.300 nan 0.000 0.522 24 V N 2.937 122.879 119.914 0.047 0.000 2.239 24 V HA 0.046 4.166 4.120 0.001 0.000 0.242 24 V C 1.354 177.495 176.094 0.078 0.000 1.038 24 V CA 1.662 63.981 62.300 0.031 0.000 1.002 24 V CB -0.777 31.017 31.823 -0.049 0.000 0.641 24 V HN 0.914 nan 8.190 nan 0.000 0.449 25 G N -0.960 107.896 108.800 0.093 0.000 2.870 25 G HA2 0.479 4.440 3.960 0.001 0.000 0.299 25 G HA3 0.479 4.440 3.960 0.001 0.000 0.299 25 G C -0.437 174.533 174.900 0.118 0.000 1.324 25 G CA 0.192 45.348 45.100 0.093 0.000 0.808 25 G HN 0.293 nan 8.290 nan 0.000 0.535 26 T N 0.903 115.497 114.554 0.068 0.000 2.940 26 T HA 0.420 4.770 4.350 0.001 0.000 0.309 26 T C -2.023 172.642 174.700 -0.058 0.000 1.056 26 T CA -0.706 61.413 62.100 0.031 0.000 1.137 26 T CB 0.876 69.748 68.868 0.006 0.000 0.976 26 T HN 0.396 nan 8.240 nan 0.000 0.547 27 P HA 0.316 nan 4.420 nan 0.000 0.268 27 P C -0.168 176.954 177.300 -0.297 0.000 1.204 27 P CA 0.105 62.891 63.100 -0.524 0.000 0.768 27 P CB 0.052 31.204 31.700 -0.912 0.000 0.842 28 E N 2.204 122.252 120.200 -0.254 0.000 2.227 28 E HA 0.443 4.793 4.350 0.001 0.000 0.282 28 E C -0.779 175.718 176.600 -0.173 0.000 1.015 28 E CA -0.860 55.442 56.400 -0.163 0.000 0.823 28 E CB 1.446 31.071 29.700 -0.125 0.000 1.081 28 E HN 0.439 nan 8.360 nan 0.000 0.396 29 V N 2.935 122.781 119.914 -0.114 0.000 2.495 29 V HA 0.536 4.656 4.120 0.001 0.000 0.298 29 V C -0.922 175.153 176.094 -0.032 0.000 1.031 29 V CA -0.876 61.377 62.300 -0.078 0.000 0.871 29 V CB 1.864 33.644 31.823 -0.071 0.000 0.988 29 V HN 0.791 nan 8.190 nan 0.000 0.432 30 N N 4.654 123.356 118.700 0.004 0.000 2.678 30 N HA 0.321 5.061 4.740 0.001 0.000 0.231 30 N C 0.260 175.793 175.510 0.039 0.000 1.038 30 N CA -0.131 52.933 53.050 0.023 0.000 0.932 30 N CB 0.976 39.489 38.487 0.044 0.000 1.176 30 N HN 0.724 nan 8.380 nan 0.000 0.511 31 Q N 1.521 121.335 119.800 0.023 0.000 2.404 31 Q HA 0.032 4.373 4.340 0.001 0.000 0.272 31 Q C 0.309 176.327 176.000 0.030 0.000 0.939 31 Q CA 0.192 56.011 55.803 0.027 0.000 0.945 31 Q CB 0.148 28.897 28.738 0.017 0.000 1.195 31 Q HN 0.537 nan 8.270 nan 0.000 0.415 32 T N -2.626 111.952 114.554 0.039 0.000 3.028 32 T HA 0.012 4.362 4.350 0.001 0.000 0.262 32 T C 1.291 176.023 174.700 0.053 0.000 0.916 32 T CA 0.404 62.526 62.100 0.037 0.000 0.873 32 T CB 0.607 69.489 68.868 0.024 0.000 1.232 32 T HN 0.174 nan 8.240 nan 0.000 0.529 33 T N 0.949 115.551 114.554 0.081 0.000 3.003 33 T HA 0.416 4.766 4.350 0.001 0.000 0.261 33 T C 0.695 175.514 174.700 0.199 0.000 1.003 33 T CA -0.003 62.171 62.100 0.124 0.000 0.917 33 T CB -0.348 68.587 68.868 0.111 0.000 1.084 33 T HN 0.434 nan 8.240 nan 0.000 0.522 34 L N 0.796 122.103 121.223 0.140 0.000 3.717 34 L HA -0.213 4.127 4.340 0.001 0.000 0.414 34 L C -0.704 176.219 176.870 0.088 0.000 1.228 34 L CA 0.308 55.207 54.840 0.099 0.000 0.918 34 L CB -1.907 40.189 42.059 0.061 0.000 1.865 34 L HN 0.389 nan 8.230 nan 0.000 0.922 35 Y N -0.621 119.717 120.300 0.063 0.000 2.602 35 Y HA 0.646 5.196 4.550 0.001 0.000 0.330 35 Y C 0.484 176.406 175.900 0.038 0.000 1.114 35 Y CA -0.371 57.782 58.100 0.089 0.000 1.182 35 Y CB 1.708 40.253 38.460 0.141 0.000 1.305 35 Y HN 0.194 nan 8.280 nan 0.000 0.502 36 Q N 2.303 122.208 119.800 0.174 0.000 2.379 36 Q HA 0.569 4.909 4.340 0.001 0.000 0.278 36 Q C -1.826 174.134 176.000 -0.067 0.000 1.068 36 Q CA -1.107 54.672 55.803 -0.040 0.000 0.816 36 Q CB 2.308 30.939 28.738 -0.178 0.000 1.387 36 Q HN 0.806 nan 8.270 nan 0.000 0.413 37 R N 1.517 121.856 120.500 -0.268 0.000 2.686 37 R HA 0.495 4.835 4.340 0.001 0.000 0.283 37 R C -1.760 174.359 176.300 -0.302 0.000 0.978 37 R CA -0.726 55.157 56.100 -0.362 0.000 0.897 37 R CB 1.171 31.025 30.300 -0.742 0.000 1.192 37 R HN 0.450 nan 8.270 nan 0.000 0.457 38 Y N 0.767 121.034 120.300 -0.055 0.000 2.331 38 Y HA 0.233 4.783 4.550 0.000 0.000 0.338 38 Y C 0.242 176.102 175.900 -0.066 0.000 0.992 38 Y CA -0.731 57.371 58.100 0.003 0.000 1.121 38 Y CB 1.923 40.443 38.460 0.100 0.000 1.184 38 Y HN 0.642 nan 8.280 nan 0.000 0.469 39 E N 5.128 125.349 120.200 0.035 0.000 2.299 39 E HA 0.280 4.630 4.350 0.001 0.000 0.272 39 E C -0.962 175.424 176.600 -0.357 0.000 1.043 39 E CA -0.259 55.920 56.400 -0.369 0.000 0.895 39 E CB 0.346 29.854 29.700 -0.321 0.000 1.011 39 E HN 0.626 nan 8.360 nan 0.000 0.432 40 I N 0.644 120.925 120.570 -0.481 0.000 2.433 40 I HA 0.504 4.674 4.170 0.001 0.000 0.292 40 I C -0.275 175.638 176.117 -0.341 0.000 1.001 40 I CA -1.029 59.992 61.300 -0.465 0.000 1.119 40 I CB 1.709 39.355 38.000 -0.591 0.000 1.289 40 I HN 0.248 nan 8.210 nan 0.000 0.438 41 K N 6.559 126.809 120.400 -0.250 0.000 2.231 41 K HA 0.476 4.797 4.320 0.001 0.000 0.275 41 K C -0.386 176.119 176.600 -0.159 0.000 1.105 41 K CA -0.445 55.736 56.287 -0.176 0.000 0.931 41 K CB 0.648 nan 32.500 nan 0.000 1.296 41 K HN 0.873 nan 8.250 nan 0.000 0.446 42 M N 2.596 122.097 119.600 -0.165 0.000 2.228 42 M HA 0.169 4.649 4.480 0.001 0.000 0.351 42 M C 1.024 177.247 176.300 -0.128 0.000 1.233 42 M CA 0.982 56.194 55.300 -0.146 0.000 1.129 42 M CB 1.181 33.697 32.600 -0.140 0.000 1.604 42 M HN 0.668 nan 8.290 nan 0.000 0.457 43 T N 0.253 114.726 114.554 -0.135 0.000 3.114 43 T HA 0.494 4.845 4.350 0.001 0.000 0.240 43 T C 0.523 175.113 174.700 -0.183 0.000 0.983 43 T CA 0.439 62.453 62.100 -0.144 0.000 1.151 43 T CB -0.176 68.605 68.868 -0.145 0.000 0.974 43 T HN 0.765 nan 8.240 nan 0.000 0.442 44 K N 0.531 120.788 120.400 -0.238 0.000 2.469 44 K HA 0.808 5.128 4.320 0.001 0.000 0.254 44 K C -1.367 174.988 176.600 -0.408 0.000 0.939 44 K CA -0.938 55.138 56.287 -0.353 0.000 0.812 44 K CB 1.794 34.008 32.500 -0.476 0.000 1.301 44 K HN 0.462 nan 8.250 nan 0.000 0.433 45 M N 2.266 121.609 119.600 -0.429 0.000 2.311 45 M HA 0.567 5.047 4.480 0.001 0.000 0.325 45 M C -0.869 175.183 176.300 -0.412 0.000 1.061 45 M CA -0.483 54.631 55.300 -0.311 0.000 0.957 45 M CB 1.302 33.814 32.600 -0.147 0.000 1.646 45 M HN 0.812 nan 8.290 nan 0.000 0.434 46 Y N 2.150 122.489 120.300 0.064 0.000 2.535 46 Y HA 0.387 4.937 4.550 0.001 0.000 0.264 46 Y C 0.408 176.395 175.900 0.145 0.000 1.087 46 Y CA -0.152 58.044 58.100 0.161 0.000 1.285 46 Y CB 0.688 39.339 38.460 0.319 0.000 1.200 46 Y HN 0.489 nan 8.280 nan 0.000 0.514 47 K N -0.157 120.351 120.400 0.180 0.000 2.546 47 K HA 0.573 4.893 4.320 0.001 0.000 0.264 47 K C -0.545 176.057 176.600 0.003 0.000 0.937 47 K CA 0.057 56.368 56.287 0.039 0.000 0.833 47 K CB 1.992 34.418 32.500 -0.123 0.000 1.378 47 K HN 0.252 nan 8.250 nan 0.000 0.432 48 G N -0.095 108.701 108.800 -0.007 0.000 2.366 48 G HA2 0.285 4.245 3.960 0.001 0.000 0.190 48 G HA3 0.285 4.245 3.960 0.001 0.000 0.190 48 G C -0.144 174.755 174.900 -0.002 0.000 1.299 48 G CA 0.097 45.193 45.100 -0.006 0.000 1.056 48 G HN 1.596 nan 8.290 nan 0.000 0.468 49 F N -0.645 119.302 119.950 -0.005 0.000 2.829 49 F HA 0.426 4.953 4.527 0.001 0.000 0.237 49 F C 1.474 177.280 175.800 0.010 0.000 1.017 49 F CA 2.647 60.646 58.000 -0.001 0.000 0.882 49 F CB -2.208 nan 39.000 nan 0.000 0.795 49 F HN 2.819 nan 8.300 nan 0.000 0.848 50 Q N -2.082 117.723 119.800 0.008 0.000 1.776 50 Q HA 0.631 4.971 4.340 0.001 0.000 0.154 50 Q C 1.121 177.126 176.000 0.009 0.000 0.621 50 Q CA 1.230 57.041 55.803 0.013 0.000 1.066 50 Q CB -1.680 nan 28.738 nan 0.000 1.129 50 Q HN 2.822 nan 8.270 nan 0.000 0.677 51 A N 0.061 122.884 122.820 0.005 0.000 2.265 51 A HA 0.677 4.997 4.320 0.001 0.000 0.213 51 A C 1.488 179.074 177.584 0.003 0.000 1.255 51 A CA 0.922 52.961 52.037 0.002 0.000 0.862 51 A CB -1.335 nan 19.000 nan 0.000 0.852 51 A HN 2.196 nan 8.150 nan 0.000 0.484 52 L N -0.962 120.263 121.223 0.005 0.000 2.516 52 L HA 0.455 4.795 4.340 0.001 0.000 0.288 52 L C 1.476 178.349 176.870 0.004 0.000 1.246 52 L CA 0.237 55.080 54.840 0.005 0.000 0.844 52 L CB -1.596 nan 42.059 nan 0.000 1.106 52 L HN 0.858 nan 8.230 nan 0.000 0.509 53 G N 0.251 109.052 108.800 0.003 0.000 2.149 53 G HA2 0.384 4.344 3.960 0.001 0.000 0.997 53 G HA3 0.384 4.344 3.960 0.001 0.000 0.997 53 G C 0.708 175.609 174.900 0.002 0.000 1.152 53 G CA 2.273 47.374 45.100 0.001 0.000 1.514 53 G HN 3.107 nan 8.290 nan 0.000 0.837 54 D N -2.987 117.413 120.400 0.000 0.000 4.376 54 D HA 0.405 5.045 4.640 0.001 0.000 0.143 54 D C 0.535 176.835 176.300 0.001 0.000 0.844 54 D CA 2.415 56.416 54.000 0.001 0.000 1.035 54 D CB -1.235 nan 40.800 nan 0.000 0.592 54 D HN 2.543 nan 8.370 nan 0.000 0.601 55 A N -1.436 121.386 122.820 0.002 0.000 2.612 55 A HA 1.102 5.423 4.320 0.001 0.000 0.293 55 A C 0.235 177.823 177.584 0.008 0.000 1.075 55 A CA 1.131 53.172 52.037 0.006 0.000 0.680 55 A CB 0.850 nan 19.000 nan 0.000 1.279 55 A HN 2.591 nan 8.150 nan 0.000 0.411 56 A N -0.196 122.632 122.820 0.015 0.000 3.421 56 A HA 0.823 5.144 4.320 0.001 0.000 0.174 56 A C 1.352 178.949 177.584 0.023 0.000 0.804 56 A CA 1.799 53.845 52.037 0.014 0.000 1.121 56 A CB -1.099 nan 19.000 nan 0.000 1.911 56 A HN 2.668 nan 8.150 nan 0.000 0.759 57 D N -0.743 119.683 120.400 0.042 0.000 4.318 57 D HA -0.313 4.327 4.640 0.001 0.000 0.353 57 D C 0.669 176.972 176.300 0.004 0.000 0.570 57 D CA 2.490 56.522 54.000 0.053 0.000 1.451 57 D CB -1.585 nan 40.800 nan 0.000 0.777 57 D HN 1.546 nan 8.370 nan 0.000 0.370 58 I N 1.435 121.994 120.570 -0.018 0.000 2.294 58 I HA 0.495 4.665 4.170 0.001 0.000 0.295 58 I C 1.187 177.250 176.117 -0.091 0.000 1.098 58 I CA 0.506 61.793 61.300 -0.022 0.000 1.277 58 I CB 0.747 38.728 38.000 -0.031 0.000 1.434 58 I HN 0.528 nan 8.210 nan 0.000 0.498 59 R N 5.426 125.854 120.500 -0.120 0.000 2.590 59 R HA 0.328 4.668 4.340 0.001 0.000 0.410 59 R C -1.457 174.499 176.300 -0.574 0.000 1.010 59 R CA -0.253 55.653 56.100 -0.323 0.000 1.155 59 R CB 0.111 30.197 30.300 -0.356 0.000 1.455 59 R HN 0.329 nan 8.270 nan 0.000 0.567 60 F N 0.417 120.293 119.950 -0.123 0.000 2.562 60 F HA 0.403 4.930 4.527 0.000 0.000 0.319 60 F C -0.685 174.979 175.800 -0.226 0.000 1.154 60 F CA -1.133 56.726 58.000 -0.236 0.000 0.931 60 F CB 2.324 41.140 39.000 -0.306 0.000 1.198 60 F HN -0.217 nan 8.300 nan 0.000 0.444 61 V N 5.649 125.516 119.914 -0.077 0.000 2.394 61 V HA 0.506 4.626 4.120 0.001 0.000 0.282 61 V C -1.317 174.740 176.094 -0.062 0.000 1.031 61 V CA -0.452 61.832 62.300 -0.027 0.000 0.881 61 V CB 0.872 32.657 31.823 -0.063 0.000 0.982 61 V HN 0.587 nan 8.190 nan 0.000 0.451 62 Y N 4.009 124.288 120.300 -0.035 0.000 2.387 62 Y HA 0.740 5.290 4.550 0.000 0.000 0.330 62 Y C 0.591 176.597 175.900 0.177 0.000 1.133 62 Y CA -0.300 57.783 58.100 -0.028 0.000 1.152 62 Y CB 2.178 40.387 38.460 -0.418 0.000 1.215 62 Y HN 0.666 nan 8.280 nan 0.000 0.466 63 T N 3.294 118.132 114.554 0.474 0.000 2.957 63 T HA 0.387 4.737 4.350 0.001 0.000 0.336 63 T C -3.082 171.637 174.700 0.031 0.000 1.462 63 T CA -1.875 60.442 62.100 0.362 0.000 1.073 63 T CB 1.387 70.466 68.868 0.352 0.000 1.319 63 T HN 0.172 nan 8.240 nan 0.000 0.485 64 P HA 0.217 nan 4.420 nan 0.000 0.266 64 P C 0.134 177.321 177.300 -0.187 0.000 1.193 64 P CA 0.074 62.801 63.100 -0.621 0.000 0.770 64 P CB 0.396 31.878 31.700 -0.363 0.000 0.836 65 A N 3.405 126.133 122.820 -0.152 0.000 2.014 65 A HA -0.028 4.293 4.320 0.001 0.000 0.218 65 A C 0.876 178.562 177.584 0.171 0.000 1.163 65 A CA 1.364 53.394 52.037 -0.012 0.000 0.652 65 A CB -0.586 18.415 19.000 0.001 0.000 0.808 65 A HN 0.441 nan 8.150 nan 0.000 0.449 66 M N -0.144 119.532 119.600 0.127 0.000 2.157 66 M HA 0.237 4.717 4.480 0.001 0.000 0.354 66 M C 0.754 177.151 176.300 0.162 0.000 1.170 66 M CA -0.327 55.063 55.300 0.150 0.000 1.060 66 M CB 0.895 33.525 32.600 0.049 0.000 1.615 66 M HN 0.501 nan 8.290 nan 0.000 0.460 67 E N 1.663 121.904 120.200 0.068 0.000 2.110 67 E HA -0.179 4.171 4.350 0.001 0.000 0.193 67 E C 1.579 178.161 176.600 -0.030 0.000 0.988 67 E CA 1.815 58.176 56.400 -0.065 0.000 0.804 67 E CB 0.466 29.860 29.700 -0.510 0.000 0.745 67 E HN 0.818 nan 8.360 nan 0.000 0.458 68 S N -0.331 115.344 115.700 -0.041 0.000 2.399 68 S HA -0.101 4.369 4.470 0.001 0.000 0.231 68 S C 1.737 176.341 174.600 0.006 0.000 1.022 68 S CA 0.959 59.145 58.200 -0.023 0.000 0.983 68 S CB 0.237 63.421 63.200 -0.027 0.000 0.803 68 S HN 0.160 nan 8.310 nan 0.000 0.480 69 V N 0.443 120.368 119.914 0.018 0.000 3.331 69 V HA 0.283 4.403 4.120 0.001 0.000 0.332 69 V C 0.148 176.266 176.094 0.040 0.000 1.341 69 V CA -0.001 62.313 62.300 0.023 0.000 1.218 69 V CB -1.377 30.452 31.823 0.010 0.000 1.152 69 V HN 0.808 nan 8.190 nan 0.000 0.445 70 c N -0.253 118.385 118.600 0.063 0.000 4.657 70 c HA -0.135 4.435 4.570 0.001 0.000 0.259 70 c C 1.396 175.578 174.090 0.154 0.000 1.235 70 c CA -0.352 56.038 56.329 0.100 0.000 1.733 70 c CB -2.522 40.045 42.510 0.094 0.000 1.495 70 c HN 0.792 nan 8.230 nan 0.000 0.704 71 G N -0.111 108.792 108.800 0.172 0.000 2.299 71 G HA2 0.339 4.299 3.960 0.001 0.000 0.256 71 G HA3 0.339 4.299 3.960 0.001 0.000 0.256 71 G C -0.420 174.726 174.900 0.410 0.000 1.259 71 G CA 0.210 45.466 45.100 0.260 0.000 0.943 71 G HN 0.748 nan 8.290 nan 0.000 0.479 72 Y N 3.475 123.916 120.300 0.235 0.000 2.537 72 Y HA 0.430 4.980 4.550 0.001 0.000 0.339 72 Y C -0.627 175.412 175.900 0.232 0.000 1.066 72 Y CA -0.817 57.409 58.100 0.210 0.000 1.357 72 Y CB 0.149 38.675 38.460 0.110 0.000 1.175 72 Y HN 0.343 nan 8.280 nan 0.000 0.525 73 F N 6.202 125.858 119.950 -0.490 0.000 2.388 73 F HA 0.195 4.722 4.527 0.001 0.000 0.358 73 F C -0.077 175.271 175.800 -0.754 0.000 1.122 73 F CA -0.826 56.943 58.000 -0.385 0.000 1.056 73 F CB 0.505 39.397 39.000 -0.181 0.000 1.155 73 F HN 0.575 nan 8.300 nan 0.000 0.461 74 H N 4.688 123.329 119.070 -0.715 0.000 2.899 74 H HA 0.254 4.810 4.556 0.001 0.000 0.303 74 H C -0.289 174.791 175.328 -0.413 0.000 1.042 74 H CA -0.060 55.495 56.048 -0.823 0.000 1.479 74 H CB 0.475 29.690 29.762 -0.912 0.000 1.493 74 H HN 0.340 nan 8.280 nan 0.000 0.534 75 R N 4.222 124.295 120.500 -0.712 0.000 2.423 75 R HA 0.262 4.602 4.340 0.001 0.000 0.293 75 R C -0.867 175.158 176.300 -0.459 0.000 1.196 75 R CA -0.319 55.529 56.100 -0.420 0.000 1.262 75 R CB 0.508 30.660 30.300 -0.246 0.000 1.116 75 R HN 0.523 nan 8.270 nan 0.000 0.566 76 S N -0.432 115.023 115.700 -0.408 0.000 2.603 76 S HA 0.407 4.877 4.470 0.001 0.000 0.274 76 S C 0.697 175.274 174.600 -0.039 0.000 1.168 76 S CA -0.210 57.877 58.200 -0.188 0.000 0.963 76 S CB 0.728 63.809 63.200 -0.197 0.000 1.078 76 S HN 0.735 nan 8.310 nan 0.000 0.477 77 H N 2.837 121.912 119.070 0.007 0.000 2.276 77 H HA 0.320 4.876 4.556 0.001 0.000 0.307 77 H C 1.269 176.634 175.328 0.061 0.000 1.061 77 H CA 1.467 57.532 56.048 0.028 0.000 1.336 77 H CB -1.368 nan 29.762 nan 0.000 1.396 77 H HN 1.033 nan 8.280 nan 0.000 0.503 78 N N 1.546 120.292 118.700 0.076 0.000 2.454 78 N HA 0.175 4.915 4.740 0.001 0.000 0.254 78 N C 1.059 176.659 175.510 0.150 0.000 1.228 78 N CA 0.257 53.365 53.050 0.095 0.000 0.900 78 N CB 0.073 38.611 38.487 0.084 0.000 1.089 78 N HN 0.653 nan 8.380 nan 0.000 0.449 79 R N 0.167 120.749 120.500 0.136 0.000 2.265 79 R HA 0.080 4.420 4.340 0.001 0.000 0.194 79 R C 1.459 177.865 176.300 0.177 0.000 0.931 79 R CA 0.648 56.847 56.100 0.165 0.000 1.032 79 R CB -0.220 30.150 30.300 0.117 0.000 0.980 79 R HN 0.619 nan 8.270 nan 0.000 0.497 80 S N 0.933 116.719 115.700 0.142 0.000 2.575 80 S HA 0.015 4.485 4.470 0.001 0.000 0.215 80 S C 0.478 175.164 174.600 0.144 0.000 0.966 80 S CA -0.229 58.043 58.200 0.120 0.000 0.911 80 S CB 0.131 63.376 63.200 0.075 0.000 0.780 80 S HN 0.237 nan 8.310 nan 0.000 0.514 81 E N 1.841 122.165 120.200 0.207 0.000 2.344 81 E HA 0.056 4.407 4.350 0.001 0.000 0.270 81 E C -0.485 176.256 176.600 0.235 0.000 1.021 81 E CA 0.033 56.534 56.400 0.168 0.000 0.887 81 E CB 0.477 30.270 29.700 0.154 0.000 0.997 81 E HN 0.439 nan 8.360 nan 0.000 0.429 82 E N 3.130 123.375 120.200 0.076 0.000 2.259 82 E HA 0.227 4.577 4.350 0.001 0.000 0.281 82 E C -1.041 175.575 176.600 0.026 0.000 1.027 82 E CA -0.185 56.288 56.400 0.122 0.000 0.838 82 E CB 0.794 30.523 29.700 0.048 0.000 1.066 82 E HN 0.300 nan 8.360 nan 0.000 0.401 83 F N 1.847 121.924 119.950 0.211 0.000 2.551 83 F HA 0.230 4.757 4.527 0.000 0.000 0.316 83 F C -0.175 175.737 175.800 0.187 0.000 1.089 83 F CA -0.977 57.170 58.000 0.246 0.000 0.915 83 F CB 1.238 40.464 39.000 0.375 0.000 1.186 83 F HN 0.218 nan 8.300 nan 0.000 0.456 84 L N 5.148 126.584 121.223 0.355 0.000 2.295 84 L HA 0.423 4.763 4.340 0.001 0.000 0.288 84 L C -0.824 176.178 176.870 0.220 0.000 1.079 84 L CA -0.217 54.761 54.840 0.230 0.000 0.830 84 L CB -0.017 42.135 42.059 0.155 0.000 1.200 84 L HN 0.488 nan 8.230 nan 0.000 0.438 85 I N 5.042 125.703 120.570 0.153 0.000 2.315 85 I HA 0.328 4.498 4.170 0.001 0.000 0.291 85 I C 0.395 176.581 176.117 0.116 0.000 1.006 85 I CA 0.219 61.582 61.300 0.105 0.000 1.265 85 I CB 1.614 39.625 38.000 0.018 0.000 1.387 85 I HN 0.700 nan 8.210 nan 0.000 0.475 86 A N 5.584 128.500 122.820 0.160 0.000 2.536 86 A HA 0.818 5.139 4.320 0.001 0.000 0.329 86 A C 0.055 177.715 177.584 0.127 0.000 1.321 86 A CA -0.318 51.822 52.037 0.172 0.000 0.804 86 A CB 0.133 19.305 19.000 0.286 0.000 1.126 86 A HN 0.753 nan 8.150 nan 0.000 0.480 87 G N 0.814 109.665 108.800 0.086 0.000 2.714 87 G HA2 0.596 4.556 3.960 0.001 0.000 0.292 87 G HA3 0.596 4.556 3.960 0.001 0.000 0.292 87 G C -0.886 174.064 174.900 0.083 0.000 1.308 87 G CA -0.649 44.505 45.100 0.089 0.000 0.964 87 G HN 0.384 nan 8.290 nan 0.000 0.484 88 K N -0.289 120.176 120.400 0.109 0.000 2.110 88 K HA 0.412 4.732 4.320 0.001 0.000 0.263 88 K C -1.119 175.551 176.600 0.118 0.000 0.975 88 K CA -0.772 55.572 56.287 0.096 0.000 0.895 88 K CB 2.227 34.782 32.500 0.092 0.000 1.060 88 K HN 0.243 nan 8.250 nan 0.000 0.448 89 L N 3.481 124.752 121.223 0.080 0.000 2.259 89 L HA 0.194 4.534 4.340 0.001 0.000 0.288 89 L C -0.655 176.255 176.870 0.066 0.000 1.051 89 L CA 0.224 55.112 54.840 0.081 0.000 0.824 89 L CB 0.631 42.717 42.059 0.044 0.000 1.206 89 L HN 0.424 nan 8.230 nan 0.000 0.429 90 Q N 3.575 123.440 119.800 0.109 0.000 2.322 90 Q HA 0.570 4.911 4.340 0.001 0.000 0.265 90 Q C 0.784 176.788 176.000 0.007 0.000 0.985 90 Q CA 0.369 56.178 55.803 0.011 0.000 0.849 90 Q CB 1.542 30.185 28.738 -0.159 0.000 1.274 90 Q HN 0.857 nan 8.270 nan 0.000 0.449 91 D N 2.101 122.482 120.400 -0.032 0.000 4.555 91 D HA -0.244 4.397 4.640 0.001 0.000 0.183 91 D C 0.782 177.067 176.300 -0.025 0.000 0.666 91 D CA 1.271 55.246 54.000 -0.041 0.000 1.462 91 D CB -1.649 nan 40.800 nan 0.000 0.915 91 D HN 0.826 nan 8.370 nan 0.000 0.477 92 G N -0.753 108.028 108.800 -0.032 0.000 4.000 92 G HA2 0.529 4.490 3.960 0.001 0.000 0.260 92 G HA3 0.529 4.490 3.960 0.001 0.000 0.260 92 G C 0.131 175.021 174.900 -0.016 0.000 1.047 92 G CA 0.619 45.707 45.100 -0.020 0.000 0.860 92 G HN 1.046 nan 8.290 nan 0.000 0.464 93 L N 1.274 122.477 121.223 -0.034 0.000 2.329 93 L HA 0.566 4.907 4.340 0.001 0.000 0.279 93 L C -0.410 176.483 176.870 0.038 0.000 1.014 93 L CA -1.210 53.585 54.840 -0.075 0.000 0.814 93 L CB 2.385 44.142 42.059 -0.502 0.000 1.257 93 L HN -0.019 nan 8.230 nan 0.000 0.424 94 L N 2.697 123.971 121.223 0.086 0.000 2.418 94 L HA 0.242 4.582 4.340 0.001 0.000 0.274 94 L C -0.554 176.360 176.870 0.072 0.000 1.135 94 L CA 0.626 55.528 54.840 0.103 0.000 0.870 94 L CB -0.096 42.011 42.059 0.079 0.000 1.154 94 L HN 0.418 nan 8.230 nan 0.000 0.462 95 H N 4.742 123.901 119.070 0.148 0.000 2.529 95 H HA 0.731 5.287 4.556 0.000 0.000 0.348 95 H C -0.601 174.819 175.328 0.153 0.000 1.152 95 H CA -0.356 55.807 56.048 0.192 0.000 1.202 95 H CB 1.717 31.577 29.762 0.164 0.000 1.562 95 H HN 0.618 nan 8.280 nan 0.000 0.515 96 I N 1.065 121.809 120.570 0.289 0.000 2.894 96 I HA 0.332 4.503 4.170 0.001 0.000 0.302 96 I C -0.561 175.683 176.117 0.212 0.000 1.188 96 I CA -0.557 60.846 61.300 0.172 0.000 1.014 96 I CB 2.477 40.494 38.000 0.028 0.000 1.242 96 I HN 0.751 nan 8.210 nan 0.000 0.430 97 T N -1.253 113.403 114.554 0.170 0.000 2.831 97 T HA 0.290 4.640 4.350 0.001 0.000 0.287 97 T C 0.691 175.533 174.700 0.235 0.000 1.070 97 T CA -0.412 61.812 62.100 0.207 0.000 1.010 97 T CB 1.548 70.516 68.868 0.167 0.000 1.264 97 T HN 0.531 nan 8.240 nan 0.000 0.532 98 T N 0.464 115.171 114.554 0.255 0.000 2.778 98 T HA -0.123 4.228 4.350 0.001 0.000 0.269 98 T C 1.803 176.613 174.700 0.183 0.000 1.050 98 T CA 1.745 63.995 62.100 0.249 0.000 1.137 98 T CB -0.828 68.139 68.868 0.166 0.000 0.860 98 T HN 0.778 nan 8.240 nan 0.000 0.468 99 c N 1.520 120.209 118.600 0.149 0.000 2.539 99 c HA 0.239 4.809 4.570 0.001 0.000 0.268 99 c C 1.546 175.720 174.090 0.140 0.000 1.395 99 c CA -0.848 55.558 56.329 0.129 0.000 1.757 99 c CB -1.019 41.558 42.510 0.111 0.000 1.851 99 c HN 0.343 nan 8.230 nan 0.000 0.545 100 S N 0.888 116.668 115.700 0.132 0.000 2.572 100 S HA 0.218 4.688 4.470 0.001 0.000 0.279 100 S C -0.460 174.230 174.600 0.150 0.000 1.341 100 S CA -0.245 58.035 58.200 0.133 0.000 1.043 100 S CB 0.191 63.436 63.200 0.075 0.000 0.887 100 S HN 0.433 nan 8.310 nan 0.000 0.516 101 F N 3.791 123.786 119.950 0.075 0.000 2.468 101 F HA 0.348 4.876 4.527 0.001 0.000 0.356 101 F C -0.539 175.310 175.800 0.081 0.000 1.167 101 F CA -0.231 57.828 58.000 0.099 0.000 1.135 101 F CB -0.027 39.059 39.000 0.144 0.000 1.197 101 F HN 0.168 nan 8.300 nan 0.000 0.569 102 V N 5.856 125.635 119.914 -0.226 0.000 2.409 102 V HA 0.803 4.924 4.120 0.001 0.000 0.290 102 V C -0.338 175.684 176.094 -0.119 0.000 1.017 102 V CA -0.624 61.612 62.300 -0.108 0.000 0.841 102 V CB 0.949 32.651 31.823 -0.201 0.000 1.003 102 V HN 0.881 nan 8.190 nan 0.000 0.426 103 A N 6.900 129.704 122.820 -0.026 0.000 2.486 103 A HA 0.978 5.298 4.320 0.001 0.000 0.300 103 A C -3.096 174.536 177.584 0.080 0.000 1.048 103 A CA -1.752 50.278 52.037 -0.012 0.000 0.696 103 A CB 2.218 21.052 19.000 -0.277 0.000 1.278 103 A HN 0.524 nan 8.150 nan 0.000 0.405 104 P HA -0.071 nan 4.420 nan 0.000 0.268 104 P C 0.760 177.981 177.300 -0.131 0.000 1.204 104 P CA -0.032 62.744 63.100 -0.541 0.000 0.768 104 P CB 0.517 31.854 31.700 -0.605 0.000 0.842 105 W N 4.477 125.643 121.300 -0.224 0.000 2.338 105 W HA -0.198 4.463 4.660 0.001 0.000 0.304 105 W C 0.894 177.380 176.519 -0.055 0.000 1.212 105 W CA 1.412 58.706 57.345 -0.083 0.000 1.264 105 W CB -0.526 28.907 29.460 -0.046 0.000 1.142 105 W HN 0.313 nan 8.180 nan 0.000 0.512 106 N N 0.483 119.156 118.700 -0.045 0.000 2.381 106 N HA -0.160 4.580 4.740 0.001 0.000 0.182 106 N C 1.890 177.310 175.510 -0.151 0.000 1.025 106 N CA 1.897 54.880 53.050 -0.112 0.000 0.888 106 N CB -0.765 37.711 38.487 -0.019 0.000 0.965 106 N HN 0.198 nan 8.380 nan 0.000 0.438 107 S N -0.470 115.147 115.700 -0.138 0.000 2.489 107 S HA 0.061 4.531 4.470 0.001 0.000 0.228 107 S C 0.713 175.248 174.600 -0.108 0.000 0.995 107 S CA -0.132 58.005 58.200 -0.106 0.000 0.934 107 S CB -0.155 62.992 63.200 -0.088 0.000 0.771 107 S HN -0.000 nan 8.310 nan 0.000 0.522 108 L N 3.549 124.671 121.223 -0.169 0.000 2.439 108 L HA 0.332 4.672 4.340 0.001 0.000 0.269 108 L C 0.966 177.734 176.870 -0.170 0.000 1.179 108 L CA 0.198 54.946 54.840 -0.152 0.000 0.828 108 L CB 0.839 42.756 42.059 -0.237 0.000 1.106 108 L HN 0.407 nan 8.230 nan 0.000 0.467 109 S N 2.386 118.027 115.700 -0.099 0.000 2.617 109 S HA 0.173 4.643 4.470 0.001 0.000 0.259 109 S C 1.184 175.712 174.600 -0.119 0.000 1.301 109 S CA -0.508 57.639 58.200 -0.089 0.000 0.984 109 S CB 0.351 63.524 63.200 -0.046 0.000 0.954 109 S HN 0.635 nan 8.310 nan 0.000 0.572 110 L N 0.573 121.740 121.223 -0.092 0.000 2.083 110 L HA -0.034 4.306 4.340 0.001 0.000 0.209 110 L C 2.792 179.605 176.870 -0.095 0.000 1.083 110 L CA 1.692 56.477 54.840 -0.092 0.000 0.752 110 L CB -0.930 41.093 42.059 -0.061 0.000 0.899 110 L HN 0.961 nan 8.230 nan 0.000 0.433 111 A N -1.007 121.766 122.820 -0.078 0.000 1.930 111 A HA -0.243 4.078 4.320 0.001 0.000 0.217 111 A C 2.120 179.630 177.584 -0.124 0.000 1.175 111 A CA 1.575 53.560 52.037 -0.086 0.000 0.627 111 A CB -0.389 18.587 19.000 -0.041 0.000 0.815 111 A HN 0.564 nan 8.150 nan 0.000 0.443 112 Q N -0.860 118.895 119.800 -0.075 0.000 2.049 112 Q HA -0.076 4.264 4.340 0.001 0.000 0.198 112 Q C 2.312 178.280 176.000 -0.053 0.000 0.971 112 Q CA 1.348 57.137 55.803 -0.023 0.000 0.833 112 Q CB -0.117 28.659 28.738 0.064 0.000 0.896 112 Q HN 0.591 nan 8.270 nan 0.000 0.434 113 R N -0.207 120.196 120.500 -0.162 0.000 2.148 113 R HA -0.069 4.271 4.340 0.001 0.000 0.227 113 R C 2.493 178.750 176.300 -0.071 0.000 1.103 113 R CA 1.387 57.331 56.100 -0.260 0.000 0.983 113 R CB -0.163 29.849 30.300 -0.481 0.000 0.874 113 R HN 0.136 nan 8.270 nan 0.000 0.451 114 R N 0.391 120.812 120.500 -0.132 0.000 2.200 114 R HA 0.084 4.425 4.340 0.001 0.000 0.208 114 R C 2.150 178.255 176.300 -0.324 0.000 1.033 114 R CA 1.141 57.153 56.100 -0.146 0.000 1.000 114 R CB -1.365 nan 30.300 nan 0.000 0.906 114 R HN 0.434 nan 8.270 nan 0.000 0.462 115 G N -0.057 108.397 108.800 -0.576 0.000 2.404 115 G HA2 -0.103 3.857 3.960 0.001 0.000 0.215 115 G HA3 -0.103 3.857 3.960 0.001 0.000 0.215 115 G C 1.379 175.471 174.900 -1.347 0.000 1.174 115 G CA 0.887 45.140 45.100 -1.411 0.000 0.780 115 G HN 0.483 nan 8.290 nan 0.000 0.537 116 F N 1.476 121.078 119.950 -0.580 0.000 2.407 116 F HA 0.064 4.591 4.527 0.000 0.000 0.299 116 F C 2.944 178.570 175.800 -0.290 0.000 1.097 116 F CA 1.292 59.099 58.000 -0.322 0.000 1.422 116 F CB -0.448 38.395 39.000 -0.262 0.000 1.067 116 F HN 0.019 nan 8.300 nan 0.000 0.539 117 T N -0.663 113.861 114.554 -0.050 0.000 2.746 117 T HA -0.002 4.349 4.350 0.001 0.000 0.267 117 T C 1.308 176.052 174.700 0.073 0.000 1.039 117 T CA 1.953 64.115 62.100 0.104 0.000 1.142 117 T CB -0.452 68.472 68.868 0.093 0.000 0.866 117 T HN 0.224 nan 8.240 nan 0.000 0.444 118 K N 0.387 120.731 120.400 -0.094 0.000 2.490 118 K HA 0.390 4.710 4.320 0.001 0.000 0.202 118 K C 0.393 176.875 176.600 -0.196 0.000 1.696 118 K CA 0.182 56.413 56.287 -0.094 0.000 0.685 118 K CB -0.982 nan 32.500 nan 0.000 1.365 118 K HN 0.224 nan 8.250 nan 0.000 0.383 119 T N -1.362 112.963 114.554 -0.381 0.000 3.254 119 T HA 0.147 4.498 4.350 0.001 0.000 0.267 119 T C 1.429 175.909 174.700 -0.367 0.000 0.946 119 T CA 0.858 62.731 62.100 -0.377 0.000 0.991 119 T CB -0.194 68.394 68.868 -0.468 0.000 1.205 119 T HN 0.416 nan 8.240 nan 0.000 0.494 120 Y N 2.650 122.591 120.300 -0.598 0.000 2.352 120 Y HA 0.006 4.556 4.550 0.000 0.000 0.292 120 Y C 2.791 178.359 175.900 -0.553 0.000 1.136 120 Y CA 0.263 57.930 58.100 -0.721 0.000 1.227 120 Y CB -1.555 36.172 38.460 -1.222 0.000 0.991 120 Y HN 0.200 nan 8.280 nan 0.000 0.545 121 T N -0.617 113.721 114.554 -0.360 0.000 2.803 121 T HA -0.148 4.203 4.350 0.001 0.000 0.269 121 T C 2.159 176.884 174.700 0.042 0.000 1.052 121 T CA 1.518 63.645 62.100 0.045 0.000 1.136 121 T CB -0.673 68.269 68.868 0.124 0.000 0.864 121 T HN 0.170 nan 8.240 nan 0.000 0.467 122 V N 1.363 121.262 119.914 -0.024 0.000 2.427 122 V HA -0.033 4.087 4.120 0.001 0.000 0.248 122 V C 2.803 178.898 176.094 0.002 0.000 1.051 122 V CA 1.778 64.072 62.300 -0.010 0.000 1.048 122 V CB -1.204 30.598 31.823 -0.034 0.000 0.666 122 V HN 0.590 nan 8.190 nan 0.000 0.456 123 G N -1.540 107.259 108.800 -0.002 0.000 2.848 123 G HA2 -0.085 3.876 3.960 0.001 0.000 0.208 123 G HA3 -0.085 3.876 3.960 0.001 0.000 0.208 123 G C 0.643 175.557 174.900 0.023 0.000 1.152 123 G CA 0.420 45.522 45.100 0.003 0.000 0.789 123 G HN 0.515 nan 8.290 nan 0.000 0.531 124 c N 0.000 118.636 118.600 0.060 0.000 2.653 124 c HA 0.000 4.570 4.570 0.001 0.000 0.325 124 c CA 0.000 56.377 56.329 0.080 0.000 1.963 124 c CB 0.000 42.599 42.510 0.148 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568