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 2pzu_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKX XXXXVEKYGP DATA SEQUENCE EASAFTKKMN ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.007 176.870 0.228 0.000 1.165 7 L CA 0.000 54.954 54.840 0.190 0.000 0.813 7 L CB 0.000 42.168 42.059 0.182 0.000 0.961 8 H N 0.227 119.374 119.070 0.129 0.000 2.717 8 H HA 0.538 5.077 4.556 -0.028 0.000 0.366 8 H C -1.733 173.660 175.328 0.108 0.000 1.132 8 H CA -0.991 55.115 56.048 0.096 0.000 1.180 8 H CB 2.191 32.008 29.762 0.092 0.000 1.678 8 H HN 0.481 nan 8.280 nan 0.000 0.537 9 K N 2.685 123.077 120.400 -0.013 0.000 2.234 9 K HA 0.252 4.554 4.320 -0.028 0.000 0.282 9 K C -0.362 176.219 176.600 -0.032 0.000 1.039 9 K CA -0.371 55.862 56.287 -0.090 0.000 0.928 9 K CB 1.355 33.767 32.500 -0.146 0.000 1.039 9 K HN 0.611 nan 8.250 nan 0.000 0.470 10 E N 3.558 123.739 120.200 -0.031 0.000 2.227 10 E HA 0.298 4.631 4.350 -0.028 0.000 0.268 10 E C -2.458 174.199 176.600 0.095 0.000 0.907 10 E CA -2.327 54.134 56.400 0.102 0.000 0.786 10 E CB 1.666 31.517 29.700 0.252 0.000 1.191 10 E HN 0.349 nan 8.360 nan 0.000 0.411 11 P HA 0.218 nan 4.420 nan 0.000 0.274 11 P C -1.192 176.168 177.300 0.101 0.000 1.231 11 P CA -0.085 63.056 63.100 0.070 0.000 0.790 11 P CB 1.195 32.927 31.700 0.054 0.000 0.951 12 A N 1.642 124.494 122.820 0.055 0.000 2.602 12 A HA 0.765 5.067 4.320 -0.028 0.000 0.290 12 A C -1.048 176.554 177.584 0.029 0.000 1.114 12 A CA -0.455 51.619 52.037 0.062 0.000 0.683 12 A CB 1.130 20.115 19.000 -0.026 0.000 1.281 12 A HN 0.423 nan 8.150 nan 0.000 0.416 13 T N 1.523 116.101 114.554 0.039 0.000 2.879 13 T HA 0.447 4.780 4.350 -0.028 0.000 0.290 13 T C -0.409 174.306 174.700 0.024 0.000 0.993 13 T CA -0.380 61.736 62.100 0.027 0.000 0.975 13 T CB 1.089 69.978 68.868 0.036 0.000 0.981 13 T HN 0.627 nan 8.240 nan 0.000 0.439 14 L N 4.818 126.046 121.223 0.007 0.000 2.499 14 L HA 0.271 4.594 4.340 -0.028 0.000 0.273 14 L C 0.289 177.173 176.870 0.023 0.000 1.195 14 L CA 0.375 55.219 54.840 0.008 0.000 0.882 14 L CB 0.249 42.305 42.059 -0.005 0.000 1.133 14 L HN 0.799 nan 8.230 nan 0.000 0.483 15 I N 3.519 124.110 120.570 0.036 0.000 3.194 15 I HA 0.112 4.265 4.170 -0.028 0.000 0.271 15 I C 0.268 176.402 176.117 0.028 0.000 1.150 15 I CA 0.148 61.471 61.300 0.038 0.000 1.440 15 I CB 0.372 38.406 38.000 0.056 0.000 1.276 15 I HN 0.554 nan 8.210 nan 0.000 0.457 16 K N 1.068 121.486 120.400 0.030 0.000 2.583 16 K HA 0.533 4.836 4.320 -0.028 0.000 0.260 16 K C -1.487 175.125 176.600 0.020 0.000 0.931 16 K CA -0.569 55.731 56.287 0.021 0.000 0.849 16 K CB 1.789 34.302 32.500 0.022 0.000 1.347 16 K HN 0.010 nan 8.250 nan 0.000 0.425 17 A N 3.804 126.631 122.820 0.011 0.000 2.386 17 A HA 0.474 4.777 4.320 -0.028 0.000 0.248 17 A C 0.463 178.053 177.584 0.010 0.000 1.082 17 A CA -0.221 51.821 52.037 0.009 0.000 0.789 17 A CB 0.065 19.067 19.000 0.003 0.000 1.025 17 A HN 0.769 nan 8.150 nan 0.000 0.490 18 I N -0.881 119.694 120.570 0.009 0.000 3.746 18 I HA 0.210 4.363 4.170 -0.028 0.000 0.262 18 I C -0.089 176.026 176.117 -0.002 0.000 1.153 18 I CA 0.498 61.799 61.300 0.002 0.000 1.395 18 I CB 0.476 38.476 38.000 0.000 0.000 1.589 18 I HN 0.871 nan 8.210 nan 0.000 0.441 19 D N -0.926 119.475 120.400 0.001 0.000 2.879 19 D HA 0.091 4.714 4.640 -0.028 0.000 0.346 19 D C 0.840 177.146 176.300 0.011 0.000 1.390 19 D CA 0.179 54.180 54.000 0.002 0.000 0.838 19 D CB 0.136 40.930 40.800 -0.011 0.000 1.416 19 D HN -0.005 nan 8.370 nan 0.000 0.493 20 G N -0.099 108.709 108.800 0.013 0.000 2.556 20 G HA2 -0.270 3.673 3.960 -0.028 0.000 0.220 20 G HA3 -0.270 3.673 3.960 -0.028 0.000 0.220 20 G C 0.807 175.714 174.900 0.011 0.000 1.156 20 G CA 2.021 47.134 45.100 0.022 0.000 0.766 20 G HN 0.784 nan 8.290 nan 0.000 0.583 21 D N -1.364 119.031 120.400 -0.009 0.000 2.395 21 D HA 0.162 4.785 4.640 -0.028 0.000 0.213 21 D C 0.300 176.591 176.300 -0.016 0.000 1.110 21 D CA 0.033 54.022 54.000 -0.018 0.000 0.835 21 D CB 0.086 40.865 40.800 -0.035 0.000 0.965 21 D HN 0.122 nan 8.370 nan 0.000 0.505 22 T N -0.157 114.394 114.554 -0.006 0.000 2.916 22 T HA 0.559 4.892 4.350 -0.028 0.000 0.298 22 T C -1.333 173.381 174.700 0.022 0.000 1.031 22 T CA -0.741 61.362 62.100 0.005 0.000 0.993 22 T CB 2.571 71.429 68.868 -0.018 0.000 1.045 22 T HN -0.045 nan 8.240 nan 0.000 0.454 23 V N 2.451 122.397 119.914 0.054 0.000 2.932 23 V HA 0.765 4.868 4.120 -0.028 0.000 0.307 23 V C -1.570 174.592 176.094 0.113 0.000 1.147 23 V CA -0.989 61.346 62.300 0.058 0.000 0.951 23 V CB 2.283 34.123 31.823 0.028 0.000 1.031 23 V HN 0.771 nan 8.190 nan 0.000 0.426 24 K N 5.505 125.960 120.400 0.090 0.000 2.248 24 K HA 0.698 5.001 4.320 -0.028 0.000 0.281 24 K C -1.481 175.200 176.600 0.134 0.000 1.054 24 K CA -0.104 56.255 56.287 0.120 0.000 0.903 24 K CB 0.936 33.480 32.500 0.074 0.000 1.077 24 K HN 0.518 nan 8.250 nan 0.000 0.474 25 L N 3.697 125.055 121.223 0.226 0.000 2.354 25 L HA 0.562 4.885 4.340 -0.028 0.000 0.264 25 L C -0.833 176.180 176.870 0.239 0.000 1.008 25 L CA -0.913 54.037 54.840 0.183 0.000 0.819 25 L CB 1.587 43.698 42.059 0.087 0.000 1.339 25 L HN 0.771 nan 8.230 nan 0.000 0.420 26 M N 2.969 122.673 119.600 0.173 0.000 2.084 26 M HA 0.339 4.802 4.480 -0.028 0.000 0.351 26 M C -1.755 174.695 176.300 0.250 0.000 1.240 26 M CA -0.039 55.367 55.300 0.178 0.000 1.083 26 M CB 0.282 32.943 32.600 0.102 0.000 1.593 26 M HN 0.371 nan 8.290 nan 0.000 0.463 27 Y N 5.033 125.438 120.300 0.176 0.000 2.338 27 Y HA 0.415 4.948 4.550 -0.028 0.000 0.333 27 Y C -0.209 175.792 175.900 0.169 0.000 0.968 27 Y CA -0.880 57.341 58.100 0.202 0.000 1.123 27 Y CB 1.064 39.769 38.460 0.408 0.000 1.165 27 Y HN 0.832 nan 8.280 nan 0.000 0.452 28 K N 4.766 124.922 120.400 -0.408 0.000 3.035 28 K HA -0.235 4.068 4.320 -0.028 0.000 0.262 28 K C 0.870 177.395 176.600 -0.124 0.000 1.024 28 K CA 0.984 57.061 56.287 -0.351 0.000 0.748 28 K CB -1.733 30.440 32.500 -0.545 0.000 1.247 28 K HN 1.429 nan 8.250 nan 0.000 0.482 29 G N 0.057 108.831 108.800 -0.043 0.000 2.184 29 G HA2 -0.362 3.581 3.960 -0.028 0.000 0.264 29 G HA3 -0.362 3.581 3.960 -0.028 0.000 0.264 29 G C -0.156 174.761 174.900 0.029 0.000 0.975 29 G CA 0.868 45.967 45.100 -0.001 0.000 0.642 29 G HN 0.581 nan 8.290 nan 0.000 0.536 30 Q N 0.441 120.274 119.800 0.056 0.000 2.375 30 Q HA 0.643 4.965 4.340 -0.028 0.000 0.271 30 Q C -3.197 172.884 176.000 0.135 0.000 1.074 30 Q CA -2.383 53.469 55.803 0.081 0.000 0.808 30 Q CB 3.126 31.908 28.738 0.073 0.000 1.327 30 Q HN 0.232 nan 8.270 nan 0.000 0.441 31 P HA 0.213 nan 4.420 nan 0.000 0.271 31 P C -0.801 176.583 177.300 0.141 0.000 1.216 31 P CA -0.090 63.088 63.100 0.130 0.000 0.776 31 P CB 0.847 32.598 31.700 0.086 0.000 0.881 32 M N 1.277 120.985 119.600 0.179 0.000 2.413 32 M HA 0.258 4.721 4.480 -0.028 0.000 0.287 32 M C -1.280 175.067 176.300 0.079 0.000 1.186 32 M CA -0.325 55.028 55.300 0.088 0.000 0.927 32 M CB 2.438 35.084 32.600 0.076 0.000 1.715 32 M HN 0.111 nan 8.290 nan 0.000 0.478 33 T N 3.770 118.288 114.554 -0.060 0.000 2.806 33 T HA 0.573 4.906 4.350 -0.028 0.000 0.290 33 T C -1.169 173.421 174.700 -0.183 0.000 0.966 33 T CA 0.068 62.157 62.100 -0.019 0.000 1.060 33 T CB 0.177 69.029 68.868 -0.026 0.000 0.927 33 T HN 0.333 nan 8.240 nan 0.000 0.485 34 F N 2.226 122.152 119.950 -0.039 0.000 2.469 34 F HA 0.595 5.105 4.527 -0.029 0.000 0.332 34 F C 0.437 176.187 175.800 -0.083 0.000 1.103 34 F CA -1.207 56.745 58.000 -0.079 0.000 0.979 34 F CB 1.544 40.462 39.000 -0.137 0.000 1.137 34 F HN 0.260 nan 8.300 nan 0.000 0.463 35 R N 3.232 123.758 120.500 0.042 0.000 2.229 35 R HA 0.540 4.863 4.340 -0.028 0.000 0.332 35 R C -1.540 174.745 176.300 -0.025 0.000 0.989 35 R CA -0.624 55.467 56.100 -0.015 0.000 0.842 35 R CB 0.329 30.589 30.300 -0.066 0.000 1.119 35 R HN 0.558 nan 8.270 nan 0.000 0.456 36 L N 5.466 126.669 121.223 -0.034 0.000 2.534 36 L HA 0.125 4.448 4.340 -0.028 0.000 0.271 36 L C 0.217 177.029 176.870 -0.096 0.000 1.178 36 L CA 0.642 55.441 54.840 -0.068 0.000 0.907 36 L CB 0.087 42.119 42.059 -0.046 0.000 1.164 36 L HN 0.581 nan 8.230 nan 0.000 0.482 37 L N 5.455 126.568 121.223 -0.183 0.000 2.485 37 L HA 0.004 4.327 4.340 -0.028 0.000 0.275 37 L C 1.088 177.926 176.870 -0.053 0.000 1.207 37 L CA -0.189 54.529 54.840 -0.203 0.000 0.855 37 L CB 0.153 41.871 42.059 -0.568 0.000 1.114 37 L HN 0.592 nan 8.230 nan 0.000 0.485 38 L N 1.819 123.049 121.223 0.011 0.000 4.367 38 L HA -0.215 4.108 4.340 -0.028 0.000 0.424 38 L C -0.272 176.629 176.870 0.051 0.000 1.152 38 L CA 0.289 55.174 54.840 0.075 0.000 0.974 38 L CB -1.711 40.443 42.059 0.158 0.000 2.012 38 L HN 0.531 nan 8.230 nan 0.000 0.922 39 V N -4.739 115.185 119.914 0.016 0.000 2.735 39 V HA 0.818 4.921 4.120 -0.028 0.000 0.310 39 V C -0.443 175.641 176.094 -0.017 0.000 1.061 39 V CA -0.717 61.582 62.300 -0.001 0.000 0.913 39 V CB 2.540 34.355 31.823 -0.013 0.000 1.005 39 V HN 0.037 nan 8.190 nan 0.000 0.428 40 D N 2.967 123.351 120.400 -0.026 0.000 2.440 40 D HA 0.526 5.149 4.640 -0.028 0.000 0.252 40 D C 0.279 176.542 176.300 -0.062 0.000 1.180 40 D CA 0.068 54.048 54.000 -0.034 0.000 0.894 40 D CB 1.919 42.707 40.800 -0.020 0.000 1.111 40 D HN 1.023 nan 8.370 nan 0.000 0.544 41 T N -0.394 114.124 114.554 -0.061 0.000 2.881 41 T HA 0.698 5.031 4.350 -0.028 0.000 0.278 41 T C -2.449 172.213 174.700 -0.062 0.000 0.982 41 T CA -1.944 60.112 62.100 -0.073 0.000 0.989 41 T CB 1.497 70.332 68.868 -0.056 0.000 1.058 41 T HN -0.078 nan 8.240 nan 0.000 0.529 42 P HA 0.404 nan 4.420 nan 0.000 0.274 42 P C -0.451 176.830 177.300 -0.031 0.000 1.231 42 P CA -0.442 62.635 63.100 -0.039 0.000 0.790 42 P CB 0.402 32.094 31.700 -0.014 0.000 0.951 43 E N 0.261 120.442 120.200 -0.031 0.000 2.354 43 E HA 0.162 4.495 4.350 -0.028 0.000 0.269 43 E C 0.753 177.336 176.600 -0.029 0.000 1.036 43 E CA 0.388 56.769 56.400 -0.032 0.000 0.876 43 E CB 0.315 29.996 29.700 -0.032 0.000 1.009 43 E HN 0.468 nan 8.360 nan 0.000 0.416 44 T N 0.007 114.544 114.554 -0.028 0.000 2.978 44 T HA 0.196 4.529 4.350 -0.028 0.000 0.248 44 T C 0.319 175.003 174.700 -0.027 0.000 1.018 44 T CA -0.110 61.974 62.100 -0.025 0.000 1.026 44 T CB 0.113 68.969 68.868 -0.019 0.000 1.032 44 T HN 0.427 nan 8.240 nan 0.000 0.485 52 E N 1.148 121.323 120.200 -0.041 0.000 2.221 52 E HA 0.533 4.866 4.350 -0.028 0.000 0.268 52 E C -0.882 175.680 176.600 -0.064 0.000 0.933 52 E CA -1.223 55.150 56.400 -0.044 0.000 0.809 52 E CB 2.311 31.992 29.700 -0.031 0.000 1.190 52 E HN 0.535 nan 8.360 nan 0.000 0.406 53 K N 1.046 121.391 120.400 -0.092 0.000 2.524 53 K HA -0.144 4.159 4.320 -0.028 0.000 0.279 53 K C -0.757 175.776 176.600 -0.111 0.000 0.993 53 K CA 0.826 56.986 56.287 -0.212 0.000 1.030 53 K CB -0.132 32.222 32.500 -0.243 0.000 0.891 53 K HN 0.599 nan 8.250 nan 0.000 0.488 54 Y N 0.148 120.406 120.300 -0.070 0.000 4.916 54 Y HA -0.299 4.247 4.550 -0.006 0.000 0.247 54 Y C 1.485 177.341 175.900 -0.073 0.000 0.962 54 Y CA 1.350 59.402 58.100 -0.079 0.000 1.933 54 Y CB -2.048 36.340 38.460 -0.119 0.000 1.451 54 Y HN 0.813 nan 8.280 nan 0.000 0.539 55 G N 0.387 109.206 108.800 0.032 0.000 2.459 55 G HA2 -0.227 3.716 3.960 -0.028 0.000 0.217 55 G HA3 -0.227 3.716 3.960 -0.028 0.000 0.217 55 G C -0.194 174.713 174.900 0.013 0.000 1.183 55 G CA 1.567 46.672 45.100 0.008 0.000 0.776 55 G HN 0.439 nan 8.290 nan 0.000 0.552 56 P HA 0.027 nan 4.420 nan 0.000 0.221 56 P C 1.089 178.413 177.300 0.040 0.000 1.150 56 P CA 1.076 64.183 63.100 0.012 0.000 0.800 56 P CB 0.239 31.935 31.700 -0.007 0.000 0.787 57 E N 0.787 121.025 120.200 0.063 0.000 2.047 57 E HA -0.080 4.253 4.350 -0.028 0.000 0.191 57 E C 2.343 179.003 176.600 0.100 0.000 0.987 57 E CA 1.559 58.019 56.400 0.099 0.000 0.799 57 E CB -1.358 28.438 29.700 0.161 0.000 0.752 57 E HN 0.140 nan 8.360 nan 0.000 0.449 58 A N 0.398 123.255 122.820 0.061 0.000 1.883 58 A HA -0.233 4.070 4.320 -0.028 0.000 0.217 58 A C 2.394 180.033 177.584 0.092 0.000 1.186 58 A CA 2.075 54.131 52.037 0.032 0.000 0.624 58 A CB -0.834 18.156 19.000 -0.018 0.000 0.822 58 A HN 0.212 nan 8.150 nan 0.000 0.444 59 S N -0.475 115.263 115.700 0.063 0.000 2.368 59 S HA -0.045 4.408 4.470 -0.028 0.000 0.225 59 S C 2.283 176.926 174.600 0.073 0.000 1.030 59 S CA 1.232 59.465 58.200 0.056 0.000 0.999 59 S CB -0.428 62.788 63.200 0.028 0.000 0.844 59 S HN 0.807 nan 8.310 nan 0.000 0.459 60 A N 0.533 123.403 122.820 0.083 0.000 1.930 60 A HA -0.014 4.289 4.320 -0.028 0.000 0.217 60 A C 1.867 179.509 177.584 0.098 0.000 1.175 60 A CA 1.149 53.229 52.037 0.072 0.000 0.627 60 A CB -0.784 18.256 19.000 0.068 0.000 0.815 60 A HN 0.507 nan 8.150 nan 0.000 0.443 61 F N 1.241 121.186 119.950 -0.008 0.000 2.051 61 F HA -0.187 4.323 4.527 -0.028 0.000 0.296 61 F C 2.573 178.361 175.800 -0.019 0.000 1.122 61 F CA 2.494 60.486 58.000 -0.013 0.000 1.201 61 F CB -0.625 38.365 39.000 -0.016 0.000 0.978 61 F HN 0.206 nan 8.300 nan 0.000 0.472 62 T N 0.558 115.273 114.554 0.268 0.000 2.720 62 T HA -0.280 4.053 4.350 -0.028 0.000 0.268 62 T C 1.955 176.650 174.700 -0.008 0.000 1.037 62 T CA 1.851 64.023 62.100 0.121 0.000 1.144 62 T CB -0.396 68.541 68.868 0.116 0.000 0.864 62 T HN 0.247 nan 8.240 nan 0.000 0.444 63 K N 1.033 121.434 120.400 0.002 0.000 2.009 63 K HA -0.166 4.137 4.320 -0.028 0.000 0.210 63 K C 2.399 178.962 176.600 -0.061 0.000 1.049 63 K CA 1.617 57.892 56.287 -0.021 0.000 0.929 63 K CB -0.127 32.370 32.500 -0.005 0.000 0.714 63 K HN 0.183 nan 8.250 nan 0.000 0.440 64 K N 0.395 120.739 120.400 -0.093 0.000 2.026 64 K HA -0.166 4.137 4.320 -0.028 0.000 0.208 64 K C 2.278 178.771 176.600 -0.178 0.000 1.048 64 K CA 1.707 57.916 56.287 -0.130 0.000 0.929 64 K CB -0.123 32.286 32.500 -0.152 0.000 0.713 64 K HN 0.206 nan 8.250 nan 0.000 0.439 65 M N 0.884 120.318 119.600 -0.277 0.000 2.080 65 M HA -0.205 4.258 4.480 -0.028 0.000 0.260 65 M C 1.409 177.622 176.300 -0.145 0.000 1.068 65 M CA 1.694 56.831 55.300 -0.272 0.000 1.109 65 M CB -0.085 32.283 32.600 -0.386 0.000 1.342 65 M HN 0.154 nan 8.290 nan 0.000 0.405 66 N N 0.216 118.852 118.700 -0.107 0.000 2.216 66 N HA -0.131 4.592 4.740 -0.028 0.000 0.183 66 N C 1.505 176.981 175.510 -0.056 0.000 1.017 66 N CA 1.341 54.350 53.050 -0.069 0.000 0.861 66 N CB -0.329 38.127 38.487 -0.052 0.000 0.986 66 N HN 0.531 nan 8.380 nan 0.000 0.428 67 E N 0.743 120.908 120.200 -0.058 0.000 2.077 67 E HA -0.068 4.265 4.350 -0.028 0.000 0.193 67 E C 1.106 177.679 176.600 -0.045 0.000 0.989 67 E CA 0.871 57.245 56.400 -0.044 0.000 0.800 67 E CB -0.154 29.520 29.700 -0.043 0.000 0.746 67 E HN 0.488 nan 8.360 nan 0.000 0.452 68 N N 0.282 118.946 118.700 -0.060 0.000 2.494 68 N HA 0.044 4.767 4.740 -0.028 0.000 0.182 68 N C 0.094 175.576 175.510 -0.045 0.000 1.076 68 N CA -0.315 52.704 53.050 -0.053 0.000 0.908 68 N CB 0.261 38.707 38.487 -0.068 0.000 0.967 68 N HN 0.003 nan 8.380 nan 0.000 0.449 69 A N 1.286 124.078 122.820 -0.046 0.000 2.462 69 A HA 0.043 4.346 4.320 -0.028 0.000 0.243 69 A C 1.185 178.755 177.584 -0.023 0.000 1.076 69 A CA -0.024 51.993 52.037 -0.034 0.000 0.773 69 A CB 0.610 19.589 19.000 -0.034 0.000 1.010 69 A HN 0.156 nan 8.150 nan 0.000 0.493 70 K N 0.740 121.130 120.400 -0.017 0.000 2.098 70 K HA 0.030 4.333 4.320 -0.028 0.000 0.203 70 K C -0.039 176.557 176.600 -0.007 0.000 1.051 70 K CA 1.119 57.400 56.287 -0.011 0.000 0.957 70 K CB -0.024 32.470 32.500 -0.009 0.000 0.738 70 K HN 0.686 nan 8.250 nan 0.000 0.447 71 K N 1.110 121.507 120.400 -0.006 0.000 2.443 71 K HA 0.338 4.641 4.320 -0.028 0.000 0.252 71 K C -1.170 175.430 176.600 0.000 0.000 0.933 71 K CA -0.727 55.559 56.287 -0.002 0.000 0.792 71 K CB 2.312 34.812 32.500 0.000 0.000 1.185 71 K HN -0.061 nan 8.250 nan 0.000 0.425 72 I N 2.600 123.167 120.570 -0.005 0.000 2.441 72 I HA 0.345 4.498 4.170 -0.028 0.000 0.295 72 I C -0.148 175.962 176.117 -0.012 0.000 0.994 72 I CA -0.544 60.748 61.300 -0.014 0.000 1.144 72 I CB 1.705 39.681 38.000 -0.041 0.000 1.314 72 I HN 0.663 nan 8.210 nan 0.000 0.445 73 E N 3.995 124.200 120.200 0.007 0.000 2.317 73 E HA 0.578 4.911 4.350 -0.028 0.000 0.270 73 E C -1.359 175.219 176.600 -0.038 0.000 0.885 73 E CA -0.767 55.634 56.400 0.001 0.000 0.760 73 E CB 3.317 33.026 29.700 0.014 0.000 1.227 73 E HN 0.204 nan 8.360 nan 0.000 0.434 74 V N 1.942 121.768 119.914 -0.147 0.000 2.417 74 V HA 0.251 4.354 4.120 -0.028 0.000 0.291 74 V C -0.467 175.491 176.094 -0.227 0.000 1.024 74 V CA -0.414 61.669 62.300 -0.363 0.000 0.861 74 V CB 1.547 32.931 31.823 -0.732 0.000 0.985 74 V HN 0.662 nan 8.190 nan 0.000 0.436 75 E N 4.657 124.777 120.200 -0.132 0.000 2.267 75 E HA 0.415 4.748 4.350 -0.028 0.000 0.248 75 E C -1.181 175.438 176.600 0.032 0.000 0.899 75 E CA -0.536 55.896 56.400 0.053 0.000 0.764 75 E CB 0.774 30.713 29.700 0.397 0.000 1.227 75 E HN 0.510 nan 8.360 nan 0.000 0.421 76 F N 2.205 122.204 119.950 0.082 0.000 2.459 76 F HA 0.108 4.619 4.527 -0.028 0.000 0.346 76 F C 1.348 177.246 175.800 0.164 0.000 1.128 76 F CA 0.163 58.216 58.000 0.089 0.000 1.268 76 F CB 0.583 39.623 39.000 0.067 0.000 1.161 76 F HN 0.480 nan 8.300 nan 0.000 0.583 77 D N 0.991 121.588 120.400 0.327 0.000 2.511 77 D HA 0.105 4.728 4.640 -0.028 0.000 0.276 77 D C 0.800 177.236 176.300 0.228 0.000 1.220 77 D CA -0.312 53.870 54.000 0.303 0.000 1.077 77 D CB 0.906 41.859 40.800 0.254 0.000 1.126 77 D HN 0.585 nan 8.370 nan 0.000 0.583 78 K N -0.659 119.842 120.400 0.168 0.000 2.459 78 K HA 0.233 4.535 4.320 -0.028 0.000 0.193 78 K C 0.960 177.614 176.600 0.090 0.000 1.030 78 K CA -0.216 56.142 56.287 0.118 0.000 1.026 78 K CB 0.274 32.827 32.500 0.088 0.000 0.809 78 K HN 0.199 nan 8.250 nan 0.000 0.504 79 G N 0.975 109.834 108.800 0.098 0.000 2.695 79 G HA2 0.125 4.068 3.960 -0.028 0.000 0.213 79 G HA3 0.125 4.068 3.960 -0.028 0.000 0.213 79 G C -0.991 173.952 174.900 0.071 0.000 1.406 79 G CA -0.828 44.311 45.100 0.065 0.000 1.049 79 G HN 0.217 nan 8.290 nan 0.000 0.573 80 Q N -0.136 119.697 119.800 0.055 0.000 2.315 80 Q HA 0.110 4.433 4.340 -0.028 0.000 0.289 80 Q C 0.907 176.984 176.000 0.128 0.000 1.044 80 Q CA -0.070 55.775 55.803 0.070 0.000 0.920 80 Q CB 0.885 29.659 28.738 0.060 0.000 1.214 80 Q HN 0.303 nan 8.270 nan 0.000 0.392 81 R N 0.587 121.134 120.500 0.080 0.000 2.280 81 R HA 0.047 4.370 4.340 -0.028 0.000 0.195 81 R C 0.730 177.116 176.300 0.143 0.000 0.935 81 R CA 0.463 56.632 56.100 0.115 0.000 1.033 81 R CB 0.013 30.207 30.300 -0.177 0.000 0.964 81 R HN 0.745 nan 8.270 nan 0.000 0.489 82 T N -0.692 113.915 114.554 0.088 0.000 2.912 82 T HA 0.380 4.713 4.350 -0.028 0.000 0.299 82 T C -0.569 174.180 174.700 0.081 0.000 1.052 82 T CA -1.127 61.006 62.100 0.054 0.000 0.996 82 T CB 2.685 71.557 68.868 0.006 0.000 1.070 82 T HN 0.016 nan 8.240 nan 0.000 0.465 83 D N 1.365 121.792 120.400 0.046 0.000 2.451 83 D HA 0.201 4.824 4.640 -0.028 0.000 0.259 83 D C 1.433 177.751 176.300 0.030 0.000 1.201 83 D CA -0.946 53.085 54.000 0.052 0.000 1.028 83 D CB 0.754 41.538 40.800 -0.027 0.000 1.095 83 D HN 0.759 nan 8.370 nan 0.000 0.539 84 K N -0.802 119.582 120.400 -0.027 0.000 2.280 84 K HA -0.189 4.114 4.320 -0.028 0.000 0.202 84 K C 0.710 177.130 176.600 -0.300 0.000 1.047 84 K CA 1.075 57.247 56.287 -0.192 0.000 0.942 84 K CB -0.554 31.756 32.500 -0.315 0.000 0.739 84 K HN 0.451 nan 8.250 nan 0.000 0.457 85 Y N 0.801 121.085 120.300 -0.027 0.000 2.532 85 Y HA 0.258 4.792 4.550 -0.027 0.000 0.283 85 Y C 1.344 177.220 175.900 -0.041 0.000 1.181 85 Y CA 0.121 58.202 58.100 -0.032 0.000 1.256 85 Y CB 0.581 39.017 38.460 -0.040 0.000 1.112 85 Y HN 0.356 nan 8.280 nan 0.000 0.521 86 G N 0.822 109.654 108.800 0.055 0.000 2.148 86 G HA2 -0.313 3.630 3.960 -0.028 0.000 0.254 86 G HA3 -0.313 3.630 3.960 -0.028 0.000 0.254 86 G C 0.285 175.167 174.900 -0.031 0.000 0.981 86 G CA -0.319 44.787 45.100 0.010 0.000 0.670 86 G HN 0.366 nan 8.290 nan 0.000 0.528 87 R N 0.414 120.901 120.500 -0.022 0.000 2.357 87 R HA 0.503 4.826 4.340 -0.028 0.000 0.296 87 R C 1.037 177.236 176.300 -0.168 0.000 1.052 87 R CA 0.037 56.068 56.100 -0.114 0.000 0.988 87 R CB 0.986 31.246 30.300 -0.067 0.000 1.025 87 R HN 0.265 nan 8.270 nan 0.000 0.469 88 G N 2.959 111.512 108.800 -0.412 0.000 2.398 88 G HA2 0.225 4.168 3.960 -0.028 0.000 0.246 88 G HA3 0.225 4.168 3.960 -0.028 0.000 0.246 88 G C -0.219 174.638 174.900 -0.071 0.000 1.289 88 G CA -0.549 44.349 45.100 -0.338 0.000 0.869 88 G HN 0.387 nan 8.290 nan 0.000 0.543 89 L N 2.071 123.363 121.223 0.116 0.000 2.276 89 L HA 0.648 4.971 4.340 -0.028 0.000 0.286 89 L C 0.479 177.347 176.870 -0.003 0.000 1.024 89 L CA -0.336 54.533 54.840 0.049 0.000 0.826 89 L CB 0.997 43.099 42.059 0.073 0.000 1.211 89 L HN 0.704 nan 8.230 nan 0.000 0.422 90 A N 2.676 125.410 122.820 -0.145 0.000 2.588 90 A HA 0.760 5.062 4.320 -0.028 0.000 0.290 90 A C -1.949 175.399 177.584 -0.392 0.000 1.136 90 A CA -0.516 51.320 52.037 -0.336 0.000 0.681 90 A CB 1.063 19.766 19.000 -0.495 0.000 1.282 90 A HN 0.401 nan 8.150 nan 0.000 0.421 91 Y N 0.429 120.672 120.300 -0.096 0.000 2.320 91 Y HA 0.584 5.117 4.550 -0.029 0.000 0.334 91 Y C 0.226 175.965 175.900 -0.268 0.000 1.055 91 Y CA -0.691 57.313 58.100 -0.160 0.000 1.143 91 Y CB 1.174 39.604 38.460 -0.050 0.000 1.193 91 Y HN 0.329 nan 8.280 nan 0.000 0.477 92 I N 4.166 124.592 120.570 -0.240 0.000 2.404 92 I HA 0.277 4.430 4.170 -0.028 0.000 0.293 92 I C -0.880 175.015 176.117 -0.370 0.000 0.992 92 I CA -1.550 59.605 61.300 -0.242 0.000 1.149 92 I CB 0.995 38.872 38.000 -0.205 0.000 1.315 92 I HN 0.559 nan 8.210 nan 0.000 0.446 93 Y N 3.443 123.693 120.300 -0.083 0.000 2.393 93 Y HA 0.662 5.196 4.550 -0.027 0.000 0.341 93 Y C 0.326 176.187 175.900 -0.066 0.000 0.988 93 Y CA -0.940 57.122 58.100 -0.063 0.000 1.078 93 Y CB 2.111 40.535 38.460 -0.059 0.000 1.203 93 Y HN 0.628 nan 8.280 nan 0.000 0.453 94 A N 2.407 125.267 122.820 0.068 0.000 2.293 94 A HA 0.527 4.830 4.320 -0.028 0.000 0.312 94 A C -0.612 176.990 177.584 0.030 0.000 1.309 94 A CA -0.713 51.334 52.037 0.016 0.000 0.839 94 A CB 0.045 19.025 19.000 -0.033 0.000 1.155 94 A HN 0.898 nan 8.150 nan 0.000 0.501 95 D N 2.030 122.446 120.400 0.027 0.000 2.689 95 D HA -0.205 4.418 4.640 -0.028 0.000 0.237 95 D C 1.242 177.562 176.300 0.033 0.000 1.148 95 D CA 2.607 56.617 54.000 0.017 0.000 0.656 95 D CB -1.237 39.563 40.800 0.000 0.000 1.050 95 D HN 1.887 nan 8.370 nan 0.000 0.426 96 G N -1.178 107.660 108.800 0.062 0.000 2.212 96 G HA2 -0.398 3.545 3.960 -0.028 0.000 0.266 96 G HA3 -0.398 3.545 3.960 -0.028 0.000 0.266 96 G C 0.310 175.313 174.900 0.172 0.000 0.978 96 G CA 0.878 46.018 45.100 0.067 0.000 0.632 96 G HN 0.444 nan 8.290 nan 0.000 0.537 97 K N 0.396 120.886 120.400 0.149 0.000 2.183 97 K HA 0.648 4.951 4.320 -0.028 0.000 0.274 97 K C 0.434 177.072 176.600 0.062 0.000 1.009 97 K CA -0.477 55.876 56.287 0.110 0.000 0.888 97 K CB 1.396 33.920 32.500 0.040 0.000 1.078 97 K HN 0.248 nan 8.250 nan 0.000 0.459 98 M N 4.676 124.244 119.600 -0.053 0.000 2.194 98 M HA -0.004 4.459 4.480 -0.028 0.000 0.347 98 M C 0.417 176.595 176.300 -0.204 0.000 1.439 98 M CA -0.016 55.033 55.300 -0.418 0.000 1.131 98 M CB 0.646 32.923 32.600 -0.538 0.000 1.733 98 M HN 0.491 nan 8.290 nan 0.000 0.467 99 V N 4.905 124.704 119.914 -0.191 0.000 2.407 99 V HA -0.289 3.814 4.120 -0.028 0.000 0.248 99 V C 1.625 177.715 176.094 -0.007 0.000 1.055 99 V CA 2.069 64.350 62.300 -0.032 0.000 1.049 99 V CB -1.061 30.742 31.823 -0.033 0.000 0.662 99 V HN 0.821 nan 8.190 nan 0.000 0.455 100 N N 0.540 119.197 118.700 -0.072 0.000 2.043 100 N HA -0.221 4.502 4.740 -0.028 0.000 0.193 100 N C 1.883 177.380 175.510 -0.022 0.000 1.037 100 N CA 1.823 54.860 53.050 -0.023 0.000 0.851 100 N CB -0.361 38.149 38.487 0.038 0.000 1.027 100 N HN 0.642 nan 8.380 nan 0.000 0.422 101 E N 0.291 120.460 120.200 -0.053 0.000 2.047 101 E HA -0.101 4.232 4.350 -0.028 0.000 0.191 101 E C 1.891 178.481 176.600 -0.017 0.000 0.987 101 E CA 0.971 57.347 56.400 -0.041 0.000 0.799 101 E CB -0.113 29.542 29.700 -0.075 0.000 0.752 101 E HN 0.367 nan 8.360 nan 0.000 0.449 102 A N 1.272 124.108 122.820 0.027 0.000 1.917 102 A HA -0.207 4.096 4.320 -0.028 0.000 0.219 102 A C 2.220 179.770 177.584 -0.056 0.000 1.182 102 A CA 1.319 53.424 52.037 0.114 0.000 0.633 102 A CB -0.790 18.408 19.000 0.329 0.000 0.819 102 A HN 0.333 nan 8.150 nan 0.000 0.448 103 L N -0.719 120.440 121.223 -0.107 0.000 1.989 103 L HA -0.191 4.132 4.340 -0.028 0.000 0.211 103 L C 2.612 179.318 176.870 -0.273 0.000 1.071 103 L CA 1.458 56.085 54.840 -0.354 0.000 0.749 103 L CB -0.486 41.473 42.059 -0.166 0.000 0.890 103 L HN 0.283 nan 8.230 nan 0.000 0.431 104 V N -0.356 119.482 119.914 -0.126 0.000 2.295 104 V HA -0.290 3.813 4.120 -0.028 0.000 0.246 104 V C 2.615 178.684 176.094 -0.042 0.000 1.049 104 V CA 1.899 64.164 62.300 -0.058 0.000 1.024 104 V CB -0.614 31.208 31.823 -0.003 0.000 0.648 104 V HN 0.419 nan 8.190 nan 0.000 0.447 105 R N 0.613 121.082 120.500 -0.052 0.000 2.105 105 R HA -0.189 4.134 4.340 -0.028 0.000 0.239 105 R C 2.110 178.377 176.300 -0.057 0.000 1.135 105 R CA 1.662 57.744 56.100 -0.030 0.000 0.967 105 R CB -0.567 29.724 30.300 -0.014 0.000 0.861 105 R HN 0.488 nan 8.270 nan 0.000 0.442 106 Q N -0.615 119.090 119.800 -0.159 0.000 2.482 106 Q HA 0.157 4.480 4.340 -0.028 0.000 0.209 106 Q C 0.441 176.317 176.000 -0.206 0.000 0.961 106 Q CA 0.858 56.537 55.803 -0.207 0.000 0.945 106 Q CB 0.118 28.584 28.738 -0.453 0.000 1.012 106 Q HN 0.533 nan 8.270 nan 0.000 0.515 107 G N 0.167 108.880 108.800 -0.145 0.000 2.198 107 G HA2 -0.258 3.685 3.960 -0.028 0.000 0.260 107 G HA3 -0.258 3.685 3.960 -0.028 0.000 0.260 107 G C 0.278 174.947 174.900 -0.385 0.000 1.025 107 G CA 0.616 45.618 45.100 -0.164 0.000 0.769 107 G HN 0.429 nan 8.290 nan 0.000 0.507 108 L N -0.697 120.308 121.223 -0.364 0.000 2.728 108 L HA 0.640 4.963 4.340 -0.028 0.000 0.238 108 L C 1.069 177.773 176.870 -0.277 0.000 1.143 108 L CA 0.583 55.209 54.840 -0.358 0.000 0.937 108 L CB 0.145 41.968 42.059 -0.393 0.000 1.225 108 L HN 0.644 nan 8.230 nan 0.000 0.507 109 A N 0.009 122.674 122.820 -0.259 0.000 2.605 109 A HA 0.635 4.938 4.320 -0.028 0.000 0.294 109 A C -1.262 176.238 177.584 -0.140 0.000 1.062 109 A CA -0.789 51.138 52.037 -0.183 0.000 0.682 109 A CB 1.309 20.234 19.000 -0.125 0.000 1.278 109 A HN 0.069 nan 8.150 nan 0.000 0.410 110 K N 0.484 120.818 120.400 -0.110 0.000 2.123 110 K HA 0.686 4.989 4.320 -0.028 0.000 0.248 110 K C -0.536 176.072 176.600 0.013 0.000 0.969 110 K CA -0.822 55.457 56.287 -0.014 0.000 0.882 110 K CB 1.737 34.209 32.500 -0.047 0.000 1.080 110 K HN 0.332 nan 8.250 nan 0.000 0.441 111 V N 1.797 121.741 119.914 0.049 0.000 2.583 111 V HA 0.290 4.393 4.120 -0.028 0.000 0.287 111 V C 0.250 176.339 176.094 -0.009 0.000 1.051 111 V CA -0.382 61.935 62.300 0.028 0.000 1.010 111 V CB 0.978 32.821 31.823 0.033 0.000 0.988 111 V HN 0.919 nan 8.190 nan 0.000 0.478 112 A N 4.070 126.896 122.820 0.009 0.000 2.252 112 A HA 0.682 4.985 4.320 -0.028 0.000 0.305 112 A C -0.652 176.952 177.584 0.034 0.000 1.097 112 A CA -0.536 51.512 52.037 0.018 0.000 0.849 112 A CB 0.261 19.300 19.000 0.064 0.000 1.142 112 A HN 0.695 nan 8.150 nan 0.000 0.499 113 Y N -0.043 120.300 120.300 0.072 0.000 2.597 113 Y HA 0.207 4.740 4.550 -0.028 0.000 0.336 113 Y C 1.008 176.973 175.900 0.109 0.000 1.216 113 Y CA 0.566 58.716 58.100 0.084 0.000 1.463 113 Y CB 0.484 38.994 38.460 0.085 0.000 1.303 113 Y HN 0.370 nan 8.280 nan 0.000 0.576 114 V N 3.969 124.048 119.914 0.274 0.000 2.872 114 V HA -0.159 3.944 4.120 -0.028 0.000 0.307 114 V C -0.580 175.665 176.094 0.251 0.000 1.072 114 V CA 0.136 62.564 62.300 0.214 0.000 1.148 114 V CB 0.107 32.021 31.823 0.152 0.000 0.954 114 V HN 0.603 nan 8.190 nan 0.000 0.490 115 Y N 4.468 124.819 120.300 0.085 0.000 2.338 115 Y HA 0.411 4.945 4.550 -0.028 0.000 0.333 115 Y C 0.430 176.358 175.900 0.046 0.000 0.968 115 Y CA -1.530 56.606 58.100 0.061 0.000 1.123 115 Y CB 1.023 39.515 38.460 0.053 0.000 1.165 115 Y HN 0.646 nan 8.280 nan 0.000 0.452 116 K N 4.604 124.718 120.400 -0.478 0.000 3.356 116 K HA -0.228 4.075 4.320 -0.028 0.000 0.270 116 K C 0.935 177.467 176.600 -0.112 0.000 0.901 116 K CA 1.174 57.245 56.287 -0.359 0.000 0.688 116 K CB -1.941 30.234 32.500 -0.541 0.000 1.460 116 K HN 1.446 nan 8.250 nan 0.000 0.458 117 G N -0.164 108.612 108.800 -0.039 0.000 2.184 117 G HA2 -0.322 3.621 3.960 -0.028 0.000 0.264 117 G HA3 -0.322 3.621 3.960 -0.028 0.000 0.264 117 G C -0.061 174.876 174.900 0.061 0.000 0.975 117 G CA 0.210 45.318 45.100 0.014 0.000 0.642 117 G HN 0.425 nan 8.290 nan 0.000 0.536 118 N N 1.425 120.181 118.700 0.093 0.000 2.807 118 N HA 0.266 4.988 4.740 -0.028 0.000 0.259 118 N C 0.768 176.374 175.510 0.159 0.000 1.149 118 N CA 0.466 53.596 53.050 0.134 0.000 1.042 118 N CB 0.591 39.161 38.487 0.138 0.000 1.367 118 N HN 0.699 nan 8.380 nan 0.000 0.516 119 N N -0.859 117.928 118.700 0.146 0.000 2.184 119 N HA 0.012 4.735 4.740 -0.028 0.000 0.234 119 N C 0.726 176.296 175.510 0.100 0.000 1.282 119 N CA -0.238 52.895 53.050 0.140 0.000 0.877 119 N CB -0.113 38.431 38.487 0.095 0.000 1.184 119 N HN -0.099 nan 8.380 nan 0.000 0.510 120 T N 0.195 114.789 114.554 0.066 0.000 2.653 120 T HA -0.166 4.167 4.350 -0.028 0.000 0.268 120 T C 0.596 175.139 174.700 -0.261 0.000 1.035 120 T CA 1.563 63.572 62.100 -0.151 0.000 1.154 120 T CB -0.354 68.319 68.868 -0.325 0.000 0.862 120 T HN 0.435 nan 8.240 nan 0.000 0.441 121 H N 0.450 119.532 119.070 0.019 0.000 2.537 121 H HA 0.295 4.834 4.556 -0.029 0.000 0.295 121 H C 1.876 177.228 175.328 0.039 0.000 1.054 121 H CA -0.044 55.963 56.048 -0.069 0.000 1.156 121 H CB -0.050 29.503 29.762 -0.347 0.000 1.468 121 H HN 0.596 nan 8.280 nan 0.000 0.551 122 E N 0.925 121.217 120.200 0.153 0.000 2.058 122 E HA -0.187 4.146 4.350 -0.028 0.000 0.194 122 E C 1.424 178.074 176.600 0.083 0.000 0.997 122 E CA 0.993 57.467 56.400 0.124 0.000 0.801 122 E CB 0.436 30.197 29.700 0.100 0.000 0.746 122 E HN 0.212 nan 8.360 nan 0.000 0.450 123 Q N 0.375 120.214 119.800 0.065 0.000 2.079 123 Q HA -0.148 4.175 4.340 -0.028 0.000 0.200 123 Q C 2.373 178.397 176.000 0.041 0.000 0.974 123 Q CA 0.887 56.715 55.803 0.043 0.000 0.840 123 Q CB -0.498 28.260 28.738 0.033 0.000 0.898 123 Q HN 0.339 nan 8.270 nan 0.000 0.430 124 L N 0.494 121.753 121.223 0.059 0.000 2.012 124 L HA -0.171 4.152 4.340 -0.028 0.000 0.210 124 L C 2.118 179.003 176.870 0.025 0.000 1.073 124 L CA 1.562 56.425 54.840 0.039 0.000 0.748 124 L CB -0.516 41.568 42.059 0.042 0.000 0.891 124 L HN 0.150 nan 8.230 nan 0.000 0.431 125 L N -1.338 119.912 121.223 0.045 0.000 2.141 125 L HA -0.151 4.172 4.340 -0.028 0.000 0.209 125 L C 2.711 179.599 176.870 0.030 0.000 1.094 125 L CA 0.761 55.624 54.840 0.039 0.000 0.763 125 L CB -0.562 41.539 42.059 0.069 0.000 0.908 125 L HN 0.217 nan 8.230 nan 0.000 0.437 126 R N 0.963 121.481 120.500 0.030 0.000 2.091 126 R HA -0.156 4.167 4.340 -0.028 0.000 0.238 126 R C 2.258 178.553 176.300 -0.009 0.000 1.136 126 R CA 1.612 57.718 56.100 0.011 0.000 0.959 126 R CB -0.175 30.131 30.300 0.010 0.000 0.856 126 R HN 0.276 nan 8.270 nan 0.000 0.437 127 K N -0.846 119.550 120.400 -0.007 0.000 2.025 127 K HA -0.015 4.288 4.320 -0.028 0.000 0.207 127 K C 2.080 178.666 176.600 -0.023 0.000 1.049 127 K CA 1.286 57.561 56.287 -0.020 0.000 0.933 127 K CB -0.213 32.280 32.500 -0.012 0.000 0.714 127 K HN 0.198 nan 8.250 nan 0.000 0.438 128 A N 1.754 124.569 122.820 -0.010 0.000 1.940 128 A HA -0.257 4.046 4.320 -0.028 0.000 0.219 128 A C 2.095 179.678 177.584 -0.001 0.000 1.176 128 A CA 1.785 53.818 52.037 -0.007 0.000 0.631 128 A CB -0.459 18.540 19.000 -0.002 0.000 0.814 128 A HN 0.423 nan 8.150 nan 0.000 0.446 129 E N -0.294 119.912 120.200 0.011 0.000 2.072 129 E HA -0.076 4.257 4.350 -0.028 0.000 0.191 129 E C 2.167 178.703 176.600 -0.107 0.000 0.985 129 E CA 0.864 57.288 56.400 0.041 0.000 0.801 129 E CB -0.239 29.509 29.700 0.080 0.000 0.750 129 E HN 0.541 nan 8.360 nan 0.000 0.452 130 A N 0.846 123.588 122.820 -0.130 0.000 1.902 130 A HA -0.257 4.046 4.320 -0.028 0.000 0.217 130 A C 2.135 179.603 177.584 -0.193 0.000 1.181 130 A CA 1.801 53.719 52.037 -0.198 0.000 0.623 130 A CB -0.627 18.295 19.000 -0.130 0.000 0.818 130 A HN 0.267 nan 8.150 nan 0.000 0.443 131 Q N -0.173 119.559 119.800 -0.114 0.000 2.084 131 Q HA -0.030 4.293 4.340 -0.028 0.000 0.202 131 Q C 2.099 178.049 176.000 -0.083 0.000 0.978 131 Q CA 2.197 57.949 55.803 -0.084 0.000 0.844 131 Q CB -0.687 28.024 28.738 -0.046 0.000 0.898 131 Q HN 0.558 nan 8.270 nan 0.000 0.426 132 A N 0.465 123.253 122.820 -0.054 0.000 1.902 132 A HA -0.219 4.084 4.320 -0.028 0.000 0.217 132 A C 2.085 179.646 177.584 -0.038 0.000 1.181 132 A CA 1.819 53.877 52.037 0.036 0.000 0.623 132 A CB -0.591 18.526 19.000 0.197 0.000 0.818 132 A HN 0.395 nan 8.150 nan 0.000 0.443 133 K N -0.191 119.940 120.400 -0.448 0.000 2.025 133 K HA -0.160 4.143 4.320 -0.028 0.000 0.207 133 K C 2.189 178.597 176.600 -0.319 0.000 1.049 133 K CA 1.654 57.462 56.287 -0.799 0.000 0.933 133 K CB -0.198 31.547 32.500 -1.259 0.000 0.714 133 K HN 0.430 nan 8.250 nan 0.000 0.438 134 K N 0.919 121.174 120.400 -0.241 0.000 2.103 134 K HA -0.174 4.129 4.320 -0.028 0.000 0.207 134 K C 1.033 177.586 176.600 -0.078 0.000 1.048 134 K CA 1.819 58.023 56.287 -0.139 0.000 0.930 134 K CB 0.088 32.521 32.500 -0.111 0.000 0.716 134 K HN 0.264 nan 8.250 nan 0.000 0.444 135 E N 0.377 120.543 120.200 -0.056 0.000 2.489 135 E HA 0.005 4.338 4.350 -0.028 0.000 0.193 135 E C -0.545 176.064 176.600 0.014 0.000 1.057 135 E CA -0.042 56.349 56.400 -0.015 0.000 0.866 135 E CB 0.282 29.979 29.700 -0.005 0.000 0.916 135 E HN 0.176 nan 8.360 nan 0.000 0.500 136 K N 1.054 121.469 120.400 0.026 0.000 3.071 136 K HA -0.197 4.106 4.320 -0.028 0.000 0.262 136 K C -0.402 176.258 176.600 0.099 0.000 0.977 136 K CA 0.227 56.569 56.287 0.091 0.000 0.721 136 K CB -1.352 31.183 32.500 0.058 0.000 1.293 136 K HN 0.312 nan 8.250 nan 0.000 0.475 137 L N 1.458 122.749 121.223 0.113 0.000 2.319 137 L HA 0.052 4.375 4.340 -0.028 0.000 0.280 137 L C 1.221 178.036 176.870 -0.091 0.000 1.099 137 L CA 0.144 55.003 54.840 0.032 0.000 0.828 137 L CB 0.455 42.532 42.059 0.030 0.000 1.150 137 L HN 0.422 nan 8.230 nan 0.000 0.442 138 N N 2.898 121.470 118.700 -0.212 0.000 1.482 138 N HA -0.402 4.321 4.740 -0.028 0.000 0.143 138 N C 1.221 176.130 175.510 -1.003 0.000 0.494 138 N CA 2.493 55.141 53.050 -0.669 0.000 1.128 138 N CB -0.743 37.263 38.487 -0.801 0.000 1.360 138 N HN 0.627 nan 8.380 nan 0.000 0.441 139 I N -0.051 119.764 120.570 -1.259 0.000 2.300 139 I HA -0.238 3.915 4.170 -0.028 0.000 0.252 139 I C 1.914 177.700 176.117 -0.550 0.000 1.119 139 I CA 1.668 62.431 61.300 -0.895 0.000 1.384 139 I CB -0.368 37.071 38.000 -0.935 0.000 1.062 139 I HN 0.411 nan 8.210 nan 0.000 0.426 140 W N 0.410 121.586 121.300 -0.207 0.000 3.256 140 W HA 0.104 4.748 4.660 -0.027 0.000 0.269 140 W C 1.691 178.173 176.519 -0.062 0.000 1.310 140 W CA -0.623 56.659 57.345 -0.105 0.000 1.673 140 W CB -0.179 29.219 29.460 -0.103 0.000 1.115 140 W HN -0.126 nan 8.180 nan 0.000 0.686 141 S N 0.000 115.762 115.700 0.103 0.000 2.498 141 S HA 0.000 4.453 4.470 -0.028 0.000 0.327 141 S CA 0.000 58.266 58.200 0.110 0.000 1.107 141 S CB 0.000 63.278 63.200 0.130 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517